A0A076V7U7_HUMAN Loading...

MHC class I antigen

AlphaFold DB (X2J8Y7), UniProt , Accession A0A076V7U7, 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 high98.3Very high107 Ų10739.3 Ų39.375%0.74822%0.217SC*.  0159.8039.60000107.1V102S1-V102 WeakPolarHBondContact CA-O 3.11Å; S1-V102 VanDerWaalsContact CB-O 3.25Å; S1-V102 WeakPolarHBondContact CB-O 3.5Å
2H98.2Very high98.3Very high43 Ų4337.3 Ų37.320%0.19921%0.208CC..EExtended strand (participates in β ladder)trans-138.2159.6-179.4-65.1-76.8000110.5D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.39Å; H2-D28 IonicContact CE1-OD2 2.85Å; H2-D28 IonicContact CG-OD2 2.69Å; H2-D28 IonicContact ND1-OD1 3.82Å; H2-D28 IonicContact ND1-OD2 3.67Å; H2-D28 PolarHBondContact ND1-OD2 2.91Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; H2-V102 HydrophobicContact CB-CG2 4.09Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 PolarHBondContact O-N 3.2Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.45Å; H2-L171 HydrophobicContact CB-CD1 3.71Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å
3S98.6Very high98.2Very high23 Ų2340 Ų4016%0.16121%0.213CC..EExtended strand (participates in β ladder)trans-133.7148.8177.765.80000111.2V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.52Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.29Å; S3-D28 PolarHBondContact N-OD1 2.94Å; S3-D28 PolarHBondContact O-N 3.34Å; S3-D28 PolarHBondContact OG-OD1 3Å; S3-C100 WeakPolarHBondContact CA-O 3.33Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å
4M98.8Very high98Very high3 Ų341.3 Ų41.32%0.01523%0.225CC..EExtended strand (participates in β ladder)trans-121.4126.9165.3-174.5167.965.400108.4Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.22Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.14Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.33Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.28Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.67Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.8Very high97.8Very high49 Ų4944.5 Ų44.519%0.18527%0.272CS..EExtended strand (participates in β ladder)trans-133.1135.3-177.1-58-63.6178.976.34.7110.7F7 G25 Y26 F98 D101R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.86Å; R5-F7 HydrophobicContact CG-CZ 4.48Å; R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.32Å; R5-Y26 PolarHBondContact N-O 3.02Å; R5-Y26 PolarHBondContact O-N 2.99Å; R5-F98 WeakPolarHBondContact CA-O 3.28Å; R5-D101 IonicContact CZ-OD1 2.82Å; R5-D101 IonicContact NE-OD1 2.8Å; R5-D101 PolarHBondContact NE-OD1 2.85Å; R5-D101 IonicContact NH2-OD1 3.5Å; R5-D101 PolarHBondContact NH2-OD1 2.62Å; R5-D101 IonicContact NH2-OD2 3.37Å; R5-D101 PolarHBondContact NH2-OD2 3.4Å
6Y98.8Very high97.7Very high21 Ų2154.8 Ų54.88%0.08230%0.304CS..EExtended strand (participates in β ladder)trans-109.6136.5166.8-68.8-89.6000109.1M4 V24 F32 V33 M97 F98M4-Y6 HydrophobicContact CE-CE2 4.22Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; Y6-V24 WeakPolarHBondContact CA-O 3.11Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-V33 HydrophobicContact CE1-CG2 4.09Å; Y6-M97 WeakPolarHBondContact O-CA 2.98Å; Y6-F98 VanDerWaalsContact CB-CE1 3.41Å; Y6-F98 HydrophobicContact CD2-CD2 4.45Å; Y6-F98 HydrophobicContact CD2-CE1 4.47Å; Y6-F98 AromaticContact CD2-CE2 3.71Å; Y6-F98 HydrophobicContact CD2-CE2 3.71Å; Y6-F98 AromaticContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CE2-CE2 4.47Å; Y6-F98 HydrophobicContact CG-CE1 4.15Å; Y6-F98 HydrophobicContact CG-CE2 4.2Å; Y6-F98 AromaticContact CG-CZ 3.74Å; Y6-F98 HydrophobicContact CG-CZ 3.74Å; Y6-F98 PolarHBondContact N-O 3.27Å; Y6-F98 PolarHBondContact O-N 2.91Å; Y6-F98 VanDerWaalsContact O-N 3.1Å
7F98.8Very high97.4Very high83 Ų8354.8 Ų54.836%0.36432%0.319SS..EExtended strand (participates in β ladder)trans-120.7132.1174.8-56.3-94.7000108.1R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.86Å; R5-F7 HydrophobicContact CG-CZ 4.48Å; F7-A23 CarbonylContact O-C 3.58Å; F7-A23 VanDerWaalsContact O-CA 3.28Å; F7-A23 WeakPolarHBondContact O-CA 3.19Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 PolarHBondContact N-O 2.83Å; F7-V24 PolarHBondContact O-N 2.87Å; F7-Y26 HydrophobicContact CD2-CD2 4.07Å; F7-Y26 HydrophobicContact CE2-CD2 4.06Å; F7-M96 WeakPolarHBondContact CA-O 3.32Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.15Å; F7-M97 HydrophobicContact CE1-CG 3.43Å; F7-M97 VanDerWaalsContact CE1-CG 3.43Å; F7-M97 HydrophobicContact CZ-CG 4.08Å
8S98.5Very high97.3Very high6 Ų656.8 Ų56.84%0.04233%0.325CS..EExtended strand (participates in β ladder)trans-125.3149.4168.862.80000111.6I22 H69 Q95 M96S8-I22 CarbonylContact C-O 3.57Å; S8-I22 VanDerWaalsContact CA-O 3.24Å; S8-I22 WeakPolarHBondContact CA-O 3.5Å; S8-H69 PolarHBondContact OG-NE2 3.31Å; S8-Q95 WeakPolarHBondContact O-CA 3.35Å; S8-M96 PolarHBondContact N-O 2.88Å; S8-M96 PolarHBondContact O-N 2.87Å; S8-M96 WeakPolarHBondContact OG-CB 3.36Å
9T98.8Very high97.3Very high43 Ų4355 Ų5526%0.26432%0.316SS..EExtended strand (participates in β ladder)trans-139.7123.8177.7-59.80000109V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 3.9Å; T9-F21 WeakPolarHBondContact O-CA 3.21Å; T9-I22 PolarHBondContact N-O 2.66Å; T9-I22 PolarHBondContact O-N 3.45Å; T9-T93 HydrophobicContact CG2-CG2 3.91Å; T9-L94 WeakPolarHBondContact CA-O 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.18Å
10S98.7Very high97.4Very high2 Ų256.9 Ų56.91%0.01432%0.317CS..EExtended strand (participates in β ladder)trans-116.9116.6178.8-68.70000109.1R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.52Å; S10-R20 WeakPolarHBondContact CA-O 3.42Å; S10-F21 WeakPolarHBondContact OG-CD2 3.34Å; S10-D73 WeakPolarHBondContact OG-CB 3.38Å; S10-D73 PolarHBondContact OG-OD2 3.4Å; S10-T93 WeakPolarHBondContact O-CA 3.23Å; S10-L94 PolarHBondContact N-O 3.37Å; S10-L94 PolarHBondContact O-N 2.82Å
11V98.6Very high97.4Very high52 Ų5254.2 Ų54.232%0.31530%0.303SS..EExtended strand (participates in β ladder)trans-116112.7-177-173.30000109.6T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.9Å; V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; V11-R20 PolarHBondContact N-O 2.73Å; V11-R20 PolarHBondContact O-N 3.12Å; V11-H92 WeakPolarHBondContact CA-O 3.37Å; V11-T93 HydrophobicContact CG2-CG2 4.26Å
12S98.3Very high97.6Very high15 Ų1551.6 Ų51.611%0.10528%0.28CS..  trans-69.6144.4174.276.50000110.6S91 H92S12-S91 WeakPolarHBondContact O-CB 3.4Å; S12-S91 PolarHBondContact O-OG 2.69Å; S12-H92 PolarHBondContact N-O 3.27Å; S12-H92 PolarHBondContact OG-N 2.97Å; S12-H92 PolarHBondContact OG-O 3.05Å
13R96.9Very high97.6Very high73 Ų7349.9 Ų49.928%0.27527%0.273SS..  trans-141.271.5-17851.4175175-165-7.1111G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.5Å; R13-R16 HydrophobicContact CB-CB 4.17Å; R13-R16 WeakPolarHBondContact CD-O 3.5Å; R13-R16 HydrophobicContact CG-CB 4.22Å; R13-R16 PolarHBondContact NE-O 3.18Å; R13-R16 WeakPolarHBondContact O-CA 3.32Å; R13-R16 PolarHBondContact O-N 2.82Å; R13-E18 PolarHBondContact NE-O 2.87Å; R13-E18 PolarHBondContact NH2-O 2.87Å; R13-E18 VanDerWaalsContact NH2-O 3.12Å; R13-D38 IonicContact CZ-OD1 2.86Å; R13-D38 IonicContact CZ-OD2 3.9Å; R13-D38 IonicContact NH1-OD1 2.61Å; R13-D38 IonicContact NH1-OD2 3.9Å; R13-D38 PolarHBondContact NH1-OD2 3.5Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 2.95Å; R13-D38 IonicContact NH2-OD2 3.46Å; R13-D38 PolarHBondContact NH2-OD2 2.86Å
14P95.5Very high97.6Very high58 Ų5850.2 Ų50.238%0.37727%0.274SS..THydrogen-bonded Turntrans-49.7132.8-177-2735.2000112.3R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.89Å; P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.43Å; P14-E88 WeakPolarHBondContact CG-O 3.16Å; P14-G90 VanDerWaalsContact CG-O 3.25Å; P14-G90 WeakPolarHBondContact CG-O 2.99Å
15G95Very high97.6Very high90 Ų9050 Ų5093%0.92827%0.273SS*.THydrogen-bonded Turntrans76.11-176.400000115.8R13R13-G15 PolarHBondContact O-N 3.5Å
16R95.7Very high97.6Very high208 Ų20851.1 Ų51.179%0.78528%0.278SS*.SBendtrans-126.427.3179.2-58.5-173.9-179.2-179.11113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.17Å; R13-R16 WeakPolarHBondContact CD-O 3.5Å; R13-R16 HydrophobicContact CG-CB 4.22Å; R13-R16 PolarHBondContact NE-O 3.18Å; R13-R16 WeakPolarHBondContact O-CA 3.32Å; R13-R16 PolarHBondContact O-N 2.82Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.89Å
17G93.8Very high97.6Very high55 Ų5550.1 Ų50.157%0.56727%0.274SS*.SBendtrans92.3-163.4-179.700000113.6
18E95.3Very high97.6Very high91 Ų9147.7 Ų47.743%0.42527%0.265SS..SBendtrans-72.9158.6-177.8-65.1-54.4158.500112.9R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 2.87Å; R13-E18 PolarHBondContact NH2-O 2.87Å; R13-E18 VanDerWaalsContact NH2-O 3.12Å; E18-R20 PolarHBondContact O-N 3.24Å; E18-R74 VanDerWaalsContact CD-NE 3.28Å; E18-R74 IonicContact OE1-CZ 2.85Å; E18-R74 IonicContact OE1-NE 3.86Å; E18-R74 IonicContact OE1-NH2 3.61Å; E18-R74 PolarHBondContact OE1-NH2 3.11Å; E18-R74 IonicContact OE2-CZ 3.6Å; E18-R74 IonicContact OE2-NE 2.78Å; E18-R74 PolarHBondContact OE2-NE 3.18Å; E18-R74 IonicContact OE2-NH2 3.88Å; E18-R74 PolarHBondContact OE2-NH2 3.41Å; E18-R74 VanDerWaalsContact OE2-NH2 3.08Å; E18-R78 IonicContact OE2-NH2 3.41Å
19P97.6Very high97.5Very high23 Ų2350.5 Ų50.515%0.14928%0.279CS..PPolyproline II helixtrans-50.6131.8174.6-26.134.6000111.5V11 R74 L77V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; P19-R74 HydrophobicContact CG-CG 4.24Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.76Å
20R98.2Very high97.5Very high92 Ų9249.8 Ų49.835%0.34728%0.275SS..EExtended strand (participates in β ladder)trans-74.8130.7173-176.7-178.7-176.6179.40.4108.2S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.52Å; S10-R20 WeakPolarHBondContact CA-O 3.42Å; V11-R20 PolarHBondContact N-O 2.73Å; V11-R20 PolarHBondContact O-N 3.12Å; E18-R20 PolarHBondContact O-N 3.24Å; R20-I22 HydrophobicContact CG-CG1 4.39Å; R20-D36 IonicContact CZ-OD1 3.51Å; R20-D36 IonicContact CZ-OD2 3.48Å; R20-D36 IonicContact NE-OD1 2.69Å; R20-D36 PolarHBondContact NE-OD1 3.19Å; R20-D36 IonicContact NE-OD2 3.1Å; R20-D36 IonicContact NH2-OD1 3.54Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 2.73Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.45Å; R20-D38 IonicContact NE-OD2 3.02Å
21F98.4Very high97.5Very high2 Ų252.2 Ų52.21%0.00929%0.286CS..EExtended strand (participates in β ladder)trans-113.5127.7178.5179.4-83.4000109.8T9 S10 A23 L35 S37 V66 H69 S70 D73T9-F21 WeakPolarHBondContact O-CA 3.21Å; S10-F21 WeakPolarHBondContact OG-CD2 3.34Å; F21-A23 HydrophobicContact CE1-CB 3.52Å; F21-A23 HydrophobicContact CZ-CB 3.83Å; F21-L35 HydrophobicContact CD1-CD2 3.95Å; F21-L35 HydrophobicContact CE1-CD2 4.3Å; F21-S37 PolarHBondContact N-OG 2.67Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 3.29Å; F21-V66 HydrophobicContact CD1-CG1 4.28Å; F21-V66 HydrophobicContact CE1-CG1 3.42Å; F21-V66 VanDerWaalsContact CE1-CG1 3.42Å; F21-V66 HydrophobicContact CZ-CG1 4.1Å; F21-H69 AromaticContact CE2-CD2 3.4Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.41Å; F21-H69 AromaticContact CE2-NE2 3.91Å; F21-H69 AromaticContact CZ-CD2 3.51Å; F21-S70 WeakPolarHBondContact CB-OG 3.5Å; F21-D73 HydrophobicContact CD2-CB 4.49Å
22I98.6Very high97.5Very high51 Ų5149.7 Ų49.726%0.26227%0.271SS..EExtended strand (participates in β ladder)trans-125.8132.2173.2-58.1174.5000107.9S8 T9 R20 V24 L35S8-I22 CarbonylContact C-O 3.57Å; S8-I22 VanDerWaalsContact CA-O 3.24Å; S8-I22 WeakPolarHBondContact CA-O 3.5Å; T9-I22 PolarHBondContact N-O 2.66Å; T9-I22 PolarHBondContact O-N 3.45Å; R20-I22 HydrophobicContact CG-CG1 4.39Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; I22-L35 WeakPolarHBondContact CA-O 3.35Å
23A98.4Very high97.5Very high8 Ų849 Ų497%0.06627%0.266CS..EExtended strand (participates in β ladder)trans-126.1142.4169.200000110.9F7 F21 R34 L35 V66F7-A23 CarbonylContact O-C 3.58Å; F7-A23 VanDerWaalsContact O-CA 3.28Å; F7-A23 WeakPolarHBondContact O-CA 3.19Å; F21-A23 HydrophobicContact CE1-CB 3.52Å; F21-A23 HydrophobicContact CZ-CB 3.83Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.12Å; A23-L35 PolarHBondContact N-O 2.94Å; A23-L35 PolarHBondContact O-N 3.08Å; A23-V66 HydrophobicContact CB-CG1 4.01Å
24V98.8Very high97.6Very high29 Ų2949.8 Ų49.818%0.17627%0.269CS..EExtended strand (participates in β ladder)trans-137.5144.7175.5-62.80000109.9Y6 F7 I22 Y26 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.11Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 PolarHBondContact N-O 2.83Å; F7-V24 PolarHBondContact O-N 2.87Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.7Very high97.7Very high0 Ų047.3 Ų47.30%025%0.253CS..EExtended strand (participates in β ladder)trans-118.3139.2175.800000110.7R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.32Å; G25-Q31 WeakPolarHBondContact O-CA 3.46Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.29Å; G25-V33 PolarHBondContact N-O 2.87Å; G25-V33 VanDerWaalsContact N-O 3.11Å
26Y98.8Very high97.8Very high71 Ų7143.8 Ų43.828%0.27821%0.212SC..EExtended strand (participates in β ladder)trans-125.9141.3178-77.5-101.8000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; R5-Y26 PolarHBondContact N-O 3.02Å; R5-Y26 PolarHBondContact O-N 2.99Å; F7-Y26 HydrophobicContact CD2-CD2 4.07Å; F7-Y26 HydrophobicContact CE2-CD2 4.06Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; Y26-T30 WeakPolarHBondContact CA-O 3.42Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.92Å
27V98.7Very high97.9Very high0 Ų034.8 Ų34.80%018%0.181CC..EExtended strand (participates in β ladder)trans-109.6118156177.10000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.52Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.29Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 2.98Å; V27-T30 PolarHBondContact N-O 3.13Å; V27-T30 WeakPolarHBondContact O-CB 3.35Å; V27-T30 PolarHBondContact O-N 2.88Å; V27-F32 HydrophobicContact CG2-CD1 4.09Å; V27-F32 HydrophobicContact CG2-CE1 4.11Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.35Å; V27-L167 HydrophobicContact CB-CD1 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.56Å; V27-L167 HydrophobicContact CG2-CD1 4.18Å; V27-Y170 HydrophobicContact CG2-CD2 4.08Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.06Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.03Å; V27-L178 HydrophobicContact CG1-CG 4.46Å
28D98Very high98Very high33 Ų3335.6 Ų35.618%0.17617%0.172CC..THydrogen-bonded Turntrans48.4-123.2-166.9-53.3-41.9000110.9H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.39Å; H2-D28 IonicContact CE1-OD2 2.85Å; H2-D28 IonicContact CG-OD2 2.69Å; H2-D28 IonicContact ND1-OD1 3.82Å; H2-D28 IonicContact ND1-OD2 3.67Å; H2-D28 PolarHBondContact ND1-OD2 2.91Å; S3-D28 PolarHBondContact N-OD1 2.94Å; S3-D28 PolarHBondContact O-N 3.34Å; S3-D28 PolarHBondContact OG-OD1 3Å; D28-T30 VanDerWaalsContact C-N 3.34Å
29D97.8Very high98Very high64 Ų6432.8 Ų32.834%0.34217%0.165SC..THydrogen-bonded Turntrans-92.89.5179.7-66-49.4000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.98Å; D29-Y208 HydrophobicContact CB-CE2 3.84Å; D29-P209 VanDerWaalsContact OD2-CB 3.22Å; D29-P209 WeakPolarHBondContact OD2-CB 3.46Å; D29-A210 WeakPolarHBondContact OD2-CB 3.42Å; D29-A210 PolarHBondContact OD2-N 3.12Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.76Å
30T98.1Very high97.7Very high28 Ų2837.2 Ų37.217%0.17220%0.203CC..EExtended strand (participates in β ladder)trans-106.4113.6-176.9-60.70000111.7Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.42Å; V27-T30 PolarHBondContact N-O 3.13Å; V27-T30 WeakPolarHBondContact O-CB 3.35Å; V27-T30 PolarHBondContact O-N 2.88Å; D28-T30 VanDerWaalsContact C-N 3.34Å; T30-F32 PolarHBondContact O-N 3.26Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 PolarHBondContact OG1-OH 2.94Å; T30-Y208 VanDerWaalsContact OG1-OH 3.07Å
31Q98.4Very high97.1Very high53 Ų5335.6 Ų35.625%0.24821%0.206CC..EExtended strand (participates in β ladder)trans-69.1130.7172.7-168.6179.83.600110.4G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.46Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.92Å; Q31-V33 PolarHBondContact NE2-O 3.14Å; Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.42Å
32F98.4Very high96.8Very high0 Ų039.9 Ų39.90%023%0.226CC..EExtended strand (participates in β ladder)trans-119.9-22.8-179.774.1-83.4000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.29Å; V27-F32 HydrophobicContact CG2-CD1 4.09Å; V27-F32 HydrophobicContact CG2-CE1 4.11Å; T30-F32 PolarHBondContact O-N 3.26Å; F32-R47 PolarHBondContact O-N 3.17Å; F32-A48 HydrophobicContact CB-CB 4.08Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CZ2 4.02Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; F32-I51 HydrophobicContact CD2-CB 4.43Å; 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 3.32Å; F32-I51 WeakPolarHBondContact O-CG2 3.19Å; F32-Y170 HydrophobicContact CE2-CD2 4.35Å; F32-Y170 AromaticContact CE2-CE2 3.82Å; F32-Y170 HydrophobicContact CE2-CE2 3.82Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.97Å; F32-Y170 HydrophobicContact CZ-CE2 3.97Å
33V98.4Very high96.7Very high1 Ų143.4 Ų43.41%0.00624%0.236CC..EExtended strand (participates in β ladder)trans-141.2155.3177.4-71.80000113.1Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.09Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; G25-V33 PolarHBondContact N-O 2.87Å; G25-V33 VanDerWaalsContact N-O 3.11Å; Q31-V33 PolarHBondContact NE2-O 3.14Å; V33-M44 HydrophobicContact CB-CG 4.04Å; V33-M44 HydrophobicContact CB-SD 3.63Å; V33-M44 HydrophobicContact CG1-CG 4.11Å; V33-M44 HydrophobicContact CG1-SD 4.36Å; V33-M44 HydrophobicContact CG2-SD 4.05Å; V33-E45 WeakPolarHBondContact CA-O 3.16Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; V33-W59 HydrophobicContact CG1-CH2 4.05Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å
34R98.1Very high96.6Very high89 Ų8943.5 Ų43.534%0.33624%0.236SC..EExtended strand (participates in β ladder)trans-147.7143173.2178.9173.8172.1176.6-4.1111.6A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.12Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact NH2-OD2 3.74Å; R34-D36 PolarHBondContact NH2-OD2 2.73Å; R34-D36 VanDerWaalsContact NH2-OD2 3.15Å; R34-E45 PolarHBondContact N-O 2.97Å; R34-E45 PolarHBondContact O-N 3.38Å; R34-R47 HydrophobicContact CB-CG 3.97Å
35L97.9Very high96.6Very high6 Ų645 Ų453%0.03124%0.24CC..EExtended strand (participates in β ladder)trans-130141.7161.6-175.5148.4000109.8F21 I22 A23 M44 V66F21-L35 HydrophobicContact CD1-CD2 3.95Å; F21-L35 HydrophobicContact CE1-CD2 4.3Å; I22-L35 WeakPolarHBondContact CA-O 3.35Å; A23-L35 PolarHBondContact N-O 2.94Å; A23-L35 PolarHBondContact O-N 3.08Å; L35-M44 HydrophobicContact CB-CE 4.23Å; L35-M44 HydrophobicContact CB-SD 4.06Å; L35-V66 HydrophobicContact CB-CG1 4.12Å; L35-V66 HydrophobicContact CD1-CB 4.18Å; L35-V66 HydrophobicContact CD1-CG1 3.77Å; L35-V66 HydrophobicContact CD2-CG1 3.95Å; L35-V66 HydrophobicContact CG-CG1 4.17Å
36D98Very high96.5Very high16 Ų1647 Ų479%0.08625%0.254CS..EExtended strand (participates in β ladder)trans-132.6120.9173.1-166.3-27.3000109R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.51Å; R20-D36 IonicContact CZ-OD2 3.48Å; R20-D36 IonicContact NE-OD1 2.69Å; R20-D36 PolarHBondContact NE-OD1 3.19Å; R20-D36 IonicContact NE-OD2 3.1Å; R20-D36 IonicContact NH2-OD1 3.54Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 2.73Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R34-D36 IonicContact NH2-OD2 3.74Å; R34-D36 PolarHBondContact NH2-OD2 2.73Å; R34-D36 VanDerWaalsContact NH2-OD2 3.15Å; D36-D38 PolarHBondContact O-N 3.43Å; D36-D38 PolarHBondContact OD1-N 3.33Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å; D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 2.79Å; D36-A39 VanDerWaalsContact O-N 3.1Å
37S97Very high96.5Very high18 Ų1848.8 Ų48.813%0.12626%0.26CS..THydrogen-bonded Turntrans-66.1-19-179.168.60000112.9F21 Q42F21-S37 PolarHBondContact N-OG 2.67Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 3.29Å; S37-Q42 PolarHBondContact O-NE2 2.82Å
38D96.4Very high96.4Very high72 Ų7249 Ų4939%0.38526%0.262SS..THydrogen-bonded Turntrans-89.3-5.7177.3-74.43.9000112.5R13 R20 D36R13-D38 IonicContact CZ-OD1 2.86Å; R13-D38 IonicContact CZ-OD2 3.9Å; R13-D38 IonicContact NH1-OD1 2.61Å; R13-D38 IonicContact NH1-OD2 3.9Å; R13-D38 PolarHBondContact NH1-OD2 3.5Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 2.95Å; R13-D38 IonicContact NH2-OD2 3.46Å; R13-D38 PolarHBondContact NH2-OD2 2.86Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.45Å; R20-D38 IonicContact NE-OD2 3.02Å; D36-D38 PolarHBondContact O-N 3.43Å; D36-D38 PolarHBondContact OD1-N 3.33Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å
39A94.6Very high96.4Very high33 Ų3352.4 Ų52.427%0.27329%0.286SS..SBendtrans-72.9150.9174.900000111.5D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 2.79Å; D36-A39 VanDerWaalsContact O-N 3.1Å; A39-S41 VanDerWaalsContact C-N 3.33Å; A39-S41 PolarHBondContact O-N 2.95Å; A39-Q42 WeakPolarHBondContact O-CG 3.38Å; A39-Q42 PolarHBondContact O-N 2.93Å
40A92.6Very high96.4Very high115 Ų11550 Ų5095%0.9527%0.272SS*.SBendtrans-63-36.4-178.900000113.5
41S84.6Confident96.3Very high59 Ų5948.7 Ų48.741%0.41326%0.264SS..SBendtrans-83.9-19.3-177.450.60000113.4A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.33Å; A39-S41 PolarHBondContact O-N 2.95Å; S41-R43 WeakPolarHBondContact O-CG 3.4Å; S41-R43 PolarHBondContact O-N 2.8Å; S41-E45 PolarHBondContact OG-OE1 2.99Å; S41-E45 VanDerWaalsContact OG-OE1 3.09Å
42Q92.7Very high96.3Very high92 Ų9252.2 Ų52.243%0.4328%0.28SS..  trans3445.5-175.3-61.3-172.8-18.600113.9S37 A39 K67S37-Q42 PolarHBondContact O-NE2 2.82Å; A39-Q42 WeakPolarHBondContact O-CG 3.38Å; A39-Q42 PolarHBondContact O-N 2.93Å; Q42-K67 WeakPolarHBondContact O-CE 3.27Å; Q42-K67 PolarHBondContact O-NZ 2.86Å
43R96Very high96.2Very high125 Ų12557.9 Ų57.947%0.47231%0.307SS..SBendtrans-119.8160-178.9-82.5179.3110154.72.4110.3S41 E45 D60 T63S41-R43 WeakPolarHBondContact O-CG 3.4Å; S41-R43 PolarHBondContact O-N 2.8Å; R43-E45 PolarHBondContact O-N 2.96Å; R43-D60 IonicContact CZ-OD1 3.77Å; R43-D60 IonicContact NH2-OD1 2.63Å; R43-D60 PolarHBondContact NH2-OD1 3.24Å; R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.06Å
44M97.4Very high96.1Very high10 Ų1058.4 Ų58.45%0.04931%0.309CS..  trans-69.8125.8167.1-169.961.479.100108.5V33 L35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.04Å; V33-M44 HydrophobicContact CB-SD 3.63Å; V33-M44 HydrophobicContact CG1-CG 4.11Å; V33-M44 HydrophobicContact CG1-SD 4.36Å; V33-M44 HydrophobicContact CG2-SD 4.05Å; L35-M44 HydrophobicContact CB-CE 4.23Å; L35-M44 HydrophobicContact CB-SD 4.06Å; M44-W59 HydrophobicContact CB-CE3 4.22Å; M44-W59 HydrophobicContact CB-CZ3 4.48Å; M44-W59 HydrophobicContact CG-CE3 4.16Å; M44-W59 HydrophobicContact CG-CZ3 3.96Å; M44-E62 HydrophobicContact CB-CB 4.42Å; M44-E62 HydrophobicContact CG-CB 4.38Å; M44-T63 PolarHBondContact N-OG1 2.75Å; M44-V66 HydrophobicContact CE-CB 4.1Å; M44-V66 HydrophobicContact CE-CG1 4.37Å; M44-V66 HydrophobicContact CE-CG2 3.39Å
45E97.6Very high96.1Very high59 Ų5955.6 Ų55.628%0.27631%0.307SS..EExtended strand (participates in β ladder)trans-115.2141.2-175.9-65.1179.6171.400110.9V33 R34 S41 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.16Å; R34-E45 PolarHBondContact N-O 2.97Å; R34-E45 PolarHBondContact O-N 3.38Å; S41-E45 PolarHBondContact OG-OE1 2.99Å; S41-E45 VanDerWaalsContact OG-OE1 3.09Å; R43-E45 PolarHBondContact O-N 2.96Å; E45-R47 IonicContact OE2-CZ 3.82Å; E45-R47 VanDerWaalsContact OE2-CZ 3.31Å; E45-R47 IonicContact OE2-NH1 3.49Å; E45-R47 PolarHBondContact OE2-NH1 2.94Å; E45-R47 VanDerWaalsContact OE2-NH1 3.16Å; E45-R47 IonicContact OE2-NH2 3.64Å; E45-R47 PolarHBondContact OE2-NH2 2.95Å
46P98.1Very high96Very high44 Ų4459.3 Ų59.329%0.28633%0.332SS..EExtended strand (participates in β ladder)trans-66.8146.9172.828.9-34.4000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.74Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.69Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å
47R97.8Very high96Very high108 Ų10865.2 Ų65.241%0.40836%0.359SS..  trans-131.5-1.5174-63.4-64-179.5-114.84.8113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; F32-R47 PolarHBondContact O-N 3.17Å; R34-R47 HydrophobicContact CB-CG 3.97Å; E45-R47 IonicContact OE2-CZ 3.82Å; E45-R47 VanDerWaalsContact OE2-CZ 3.31Å; E45-R47 IonicContact OE2-NH1 3.49Å; E45-R47 PolarHBondContact OE2-NH1 2.94Å; E45-R47 VanDerWaalsContact OE2-NH1 3.16Å; E45-R47 IonicContact OE2-NH2 3.64Å; E45-R47 PolarHBondContact OE2-NH2 2.95Å
48A97.2Very high96Very high5 Ų565.7 Ų65.74%0.04136%0.358CS..SBendtrans-136.3144.6173.400000110.8F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.08Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 3.01Å; A48-I51 WeakPolarHBondContact O-CG2 3.35Å; A48-I51 PolarHBondContact O-N 2.82Å
49P97.2Very high96.1Very high103 Ų10364 Ų6467%0.66935%0.346SS*.G310 helixtrans-59.5-36.9-176.9-26.334.8000113.9I51 E52P49-I51 PolarHBondContact O-N 2.03Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 3.3Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W97.1Very high96.2Very high15 Ų1566.5 Ų66.56%0.05736%0.355CS..G310 helixtrans-70.5-15-175.153.8-105.8000114.3V27 F32 A48 Q53 Y170 L178V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.35Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CZ2 4.02Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 3.01Å; W50-Q53 WeakPolarHBondContact O-CG 3.4Å; W50-Q53 PolarHBondContact O-NE2 2.83Å; W50-Y170 HydrophobicContact CE3-CD1 4.35Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.41Å; W50-Y170 HydrophobicContact CH2-CG 4.08Å; W50-Y170 AromaticContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.55Å; W50-Y170 HydrophobicContact CZ3-CG 3.55Å; W50-L178 HydrophobicContact CD2-CD1 4.36Å; W50-L178 HydrophobicContact CH2-CD1 4.37Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.12Å; W50-L178 HydrophobicContact CZ2-CG 4.4Å
51I98Very high96.5Very high0 Ų066.1 Ų66.10%033%0.334CS..G310 helixtrans-89.4-17.5173.7-161.473.3000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.43Å; 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 3.32Å; F32-I51 WeakPolarHBondContact O-CG2 3.19Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; P46-I51 HydrophobicContact CB-CG2 3.74Å; A48-I51 WeakPolarHBondContact O-CG2 3.35Å; A48-I51 PolarHBondContact O-N 2.82Å; P49-I51 PolarHBondContact O-N 2.03Å; I51-Q53 PolarHBondContact O-N 2.82Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.59Å; I51-E54 HydrophobicContact CG1-CG 3.99Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 2.93Å; I51-E54 VanDerWaalsContact O-CG 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.99Å; I51-Y58 HydrophobicContact CD1-CE1 4.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.18Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.33Å; I51-W59 WeakPolarHBondContact O-CZ2 3.03Å; I51-Y170 HydrophobicContact CD1-CD1 3.83Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E97.1Very high97.1Very high127 Ų12764.5 Ų64.559%0.59332%0.32SS*.THydrogen-bonded Turntrans-65.2-21.3-177.5-64.5-179.2-173.100113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 3.3Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.9Å
53Q95.9Very high97.3Very high119 Ų11960.6 Ų60.656%0.55630%0.303SS*.THydrogen-bonded Turntrans-72.7-11.1175.170.7-173-36.500113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.4Å; W50-Q53 PolarHBondContact O-NE2 2.83Å; I51-Q53 PolarHBondContact O-N 2.82Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 2.79Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.19Å
54E97.2Very high97.4Very high12 Ų1256.5 Ų56.56%0.05630%0.299CS..SBendtrans-63.3137.3175.1-68.2-60.5151.100111.2I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.59Å; I51-E54 HydrophobicContact CG1-CG 3.99Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 2.93Å; I51-E54 VanDerWaalsContact O-CG 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.99Å; E52-E54 PolarHBondContact O-N 2.9Å; E54-Y58 HydrophobicContact CB-CD1 3.45Å; E54-Y58 VanDerWaalsContact CB-CD1 3.45Å; E54-Y58 HydrophobicContact CB-CE1 4.08Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 3.78Å; E54-Y58 HydrophobicContact CG-CD2 4.41Å; E54-Y58 HydrophobicContact CG-CE1 3.98Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; E54-W59 HydrophobicContact CB-CZ2 4.35Å; E54-W59 PolarHBondContact O-NE1 3.43Å; E54-W59 VanDerWaalsContact O-NE1 3.07Å; E54-R169 VanDerWaalsContact CD-CZ 3.47Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.82Å; E54-R169 PolarHBondContact OE1-NE 2.89Å; E54-R169 IonicContact OE1-NH1 3.27Å; E54-R169 IonicContact OE1-NH2 3.27Å; E54-R169 PolarHBondContact OE1-NH2 3.18Å; E54-R169 IonicContact OE2-CZ 2.9Å; E54-R169 IonicContact OE2-NE 3.38Å; E54-R169 IonicContact OE2-NH1 3.58Å; E54-R169 IonicContact OE2-NH2 3.85Å; E54-R169 PolarHBondContact OE2-NH2 2.62Å
55G96.9Very high97.3Very high29 Ų2960.4 Ų60.430%0.29932%0.316SS..  trans-68.8165.8-177.700000113.6E57 Y58 W59G55-E57 PolarHBondContact O-N 3.26Å; G55-Y58 WeakPolarHBondContact O-CB 3.12Å; G55-Y58 PolarHBondContact O-N 3.18Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 PolarHBondContact O-N 2.9Å
56P97.2Very high97.2Very high85 Ų8558.4 Ų58.455%0.55231%0.308SS*.Hα-helixtrans-57.5-32178.724.8-33.7000112.9Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.32Å; P56-Y58 PolarHBondContact O-N 2.93Å; P56-W59 PolarHBondContact O-N 2.86Å; P56-D60 WeakPolarHBondContact O-CB 3.25Å; P56-D60 PolarHBondContact O-N 2.86Å
57E97.7Very high97.1Very high140 Ų14060.6 Ų60.665%0.65431%0.313SS*.Hα-helixtrans-61.2-40.6177.9-60.382-176.400112G55 D60 E61G55-E57 PolarHBondContact O-N 3.26Å; E57-D60 PolarHBondContact O-N 2.85Å; E57-E61 VanDerWaalsContact O-CB 3.26Å; E57-E61 WeakPolarHBondContact O-CB 3.45Å; E57-E61 PolarHBondContact O-N 3.29Å
58Y97.3Very high97Very high27 Ų2758.2 Ų58.211%0.10632%0.316CS..Hα-helixtrans-61.7-48.7176170.5-93.1000110.8I51 E54 G55 P56 D60 E61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CD1 3.45Å; E54-Y58 VanDerWaalsContact CB-CD1 3.45Å; E54-Y58 HydrophobicContact CB-CE1 4.08Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 3.78Å; E54-Y58 HydrophobicContact CG-CD2 4.41Å; E54-Y58 HydrophobicContact CG-CE1 3.98Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; G55-Y58 WeakPolarHBondContact O-CB 3.12Å; G55-Y58 PolarHBondContact O-N 3.18Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.32Å; P56-Y58 PolarHBondContact O-N 2.93Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.99Å; Y58-E61 PolarHBondContact O-N 3.3Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 4.08Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.43Å; Y58-E62 WeakPolarHBondContact O-CB 3.3Å; Y58-E62 WeakPolarHBondContact O-CG 3.25Å; Y58-E62 PolarHBondContact O-N 3.13Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.12Å
59W98.1Very high97Very high36 Ų3659.9 Ų59.914%0.13632%0.323CS..Hα-helixtrans-65.7-37-178.3-65.3111.7000113V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.05Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å; M44-W59 HydrophobicContact CB-CE3 4.22Å; M44-W59 HydrophobicContact CB-CZ3 4.48Å; M44-W59 HydrophobicContact CG-CE3 4.16Å; M44-W59 HydrophobicContact CG-CZ3 3.96Å; P46-W59 HydrophobicContact CB-CH2 3.69Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.33Å; I51-W59 WeakPolarHBondContact O-CZ2 3.03Å; E54-W59 HydrophobicContact CB-CZ2 4.35Å; E54-W59 PolarHBondContact O-NE1 3.43Å; E54-W59 VanDerWaalsContact O-NE1 3.07Å; G55-W59 PolarHBondContact O-N 2.9Å; P56-W59 PolarHBondContact O-N 2.86Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.91Å; W59-T63 PolarHBondContact O-OG1 2.97Å
60D97.8Very high96.9Very high86 Ų8656 Ų5646%0.4630%0.298SS..Hα-helixtrans-69.8-42.9176.3-75.9-16.5000111.7R43 P56 E57 Y58 G64R43-D60 IonicContact CZ-OD1 3.77Å; R43-D60 IonicContact NH2-OD1 2.63Å; R43-D60 PolarHBondContact NH2-OD1 3.24Å; P56-D60 WeakPolarHBondContact O-CB 3.25Å; P56-D60 PolarHBondContact O-N 2.86Å; E57-D60 PolarHBondContact O-N 2.85Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.99Å; D60-G64 PolarHBondContact O-N 2.9Å
61E97.1Very high96.9Very high107 Ų10760.4 Ų60.450%0.532%0.319SS..Hα-helixtrans-62.7-50.6176.1-173.5-178.3165.200111.5E57 Y58 T63 G64 K65E57-E61 VanDerWaalsContact O-CB 3.26Å; E57-E61 WeakPolarHBondContact O-CB 3.45Å; E57-E61 PolarHBondContact O-N 3.29Å; Y58-E61 PolarHBondContact O-N 3.3Å; E61-T63 PolarHBondContact O-N 3.13Å; E61-G64 PolarHBondContact O-N 3.33Å; E61-G64 VanDerWaalsContact O-N 3.12Å; E61-K65 HydrophobicContact CG-CD 4.4Å; E61-K65 WeakPolarHBondContact O-CG 3.44Å; E61-K65 PolarHBondContact O-N 3.14Å; E61-K65 WeakPolarHBondContact OE1-CE 3.43Å; E61-K65 IonicContact OE1-NZ 2.71Å; E61-K65 PolarHBondContact OE1-NZ 3.28Å
62E96.9Very high96.9Very high25 Ų2563.5 Ų63.512%0.11734%0.339CS..Hα-helixtrans-65.5-38.4-179.6-69.3-53.9117.800111.8M44 Y58 G64 K65 V66M44-E62 HydrophobicContact CB-CB 4.42Å; M44-E62 HydrophobicContact CG-CB 4.38Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 4.08Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.43Å; Y58-E62 WeakPolarHBondContact O-CB 3.3Å; Y58-E62 WeakPolarHBondContact O-CG 3.25Å; Y58-E62 PolarHBondContact O-N 3.13Å; E62-G64 VanDerWaalsContact C-N 3.33Å; E62-G64 PolarHBondContact O-N 3.36Å; E62-K65 PolarHBondContact O-N 2.68Å; E62-K65 IonicContact OE1-NZ 3.68Å; E62-K65 PolarHBondContact OE1-NZ 2.89Å; E62-V66 WeakPolarHBondContact O-CB 3.4Å; E62-V66 WeakPolarHBondContact O-CG2 3.45Å; E62-V66 PolarHBondContact O-N 3.1Å
63T97.8Very high96.9Very high11 Ų1157.5 Ų57.57%0.06731%0.31CS..Hα-helixtrans-61.2-43.9171.8-640000111.1R43 M44 W59 E61 K67R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.06Å; M44-T63 PolarHBondContact N-OG1 2.75Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.91Å; W59-T63 PolarHBondContact O-OG1 2.97Å; E61-T63 PolarHBondContact O-N 3.13Å; T63-K67 HydrophobicContact CG2-CD 4.06Å; T63-K67 HydrophobicContact CG2-CG 4.45Å; T63-K67 WeakPolarHBondContact O-CB 3.46Å; T63-K67 WeakPolarHBondContact O-CG 3.31Å; T63-K67 PolarHBondContact O-N 3.47Å
64G97.5Very high97Very high39 Ų3954.9 Ų54.940%0.40230%0.295SS..Hα-helixtrans-60.7-49.7178.300000112.4D60 E61 E62 V66 K67 A68D60-G64 PolarHBondContact O-N 2.9Å; E61-G64 PolarHBondContact O-N 3.33Å; E61-G64 VanDerWaalsContact O-N 3.12Å; E62-G64 VanDerWaalsContact C-N 3.33Å; E62-G64 PolarHBondContact O-N 3.36Å; G64-V66 PolarHBondContact O-N 3.4Å; G64-K67 PolarHBondContact O-N 2.88Å; G64-A68 PolarHBondContact O-N 2.69Å
65K95.6Very high97Very high91 Ų9159.8 Ų59.840%0.39632%0.318SS..Hα-helixtrans-57.5-48.5177.3-72.5173.6-173.7158.10111.7E61 E62 K67 A68 H69E61-K65 HydrophobicContact CG-CD 4.4Å; E61-K65 WeakPolarHBondContact O-CG 3.44Å; E61-K65 PolarHBondContact O-N 3.14Å; E61-K65 WeakPolarHBondContact OE1-CE 3.43Å; E61-K65 IonicContact OE1-NZ 2.71Å; E61-K65 PolarHBondContact OE1-NZ 3.28Å; E62-K65 PolarHBondContact O-N 2.68Å; E62-K65 IonicContact OE1-NZ 3.68Å; E62-K65 PolarHBondContact OE1-NZ 2.89Å; K65-K67 PolarHBondContact O-N 3.33Å; K65-A68 PolarHBondContact O-N 2.86Å; K65-H69 PolarHBondContact O-N 2.82Å
66V95.6Very high97Very high18 Ų1860.7 Ų60.711%0.10932%0.316CS..Hα-helixtrans-70.6-33.3-177.1175.10000112.5F21 A23 L35 M44 E62 G64 H69 S70F21-V66 HydrophobicContact CD1-CG1 4.28Å; F21-V66 HydrophobicContact CE1-CG1 3.42Å; F21-V66 VanDerWaalsContact CE1-CG1 3.42Å; F21-V66 HydrophobicContact CZ-CG1 4.1Å; A23-V66 HydrophobicContact CB-CG1 4.01Å; L35-V66 HydrophobicContact CB-CG1 4.12Å; L35-V66 HydrophobicContact CD1-CB 4.18Å; L35-V66 HydrophobicContact CD1-CG1 3.77Å; L35-V66 HydrophobicContact CD2-CG1 3.95Å; L35-V66 HydrophobicContact CG-CG1 4.17Å; M44-V66 HydrophobicContact CE-CB 4.1Å; M44-V66 HydrophobicContact CE-CG1 4.37Å; M44-V66 HydrophobicContact CE-CG2 3.39Å; E62-V66 WeakPolarHBondContact O-CB 3.4Å; E62-V66 WeakPolarHBondContact O-CG2 3.45Å; E62-V66 PolarHBondContact O-N 3.1Å; G64-V66 PolarHBondContact O-N 3.4Å; V66-H69 PolarHBondContact O-N 2.84Å; V66-S70 WeakPolarHBondContact O-CB 2.98Å; V66-S70 PolarHBondContact O-N 2.64Å
67K95.7Very high97.1Very high90 Ų9057 Ų5739%0.39129%0.292SS..Hα-helixtrans-64.5-41170.8-77.1-177.5178.9-179.20112.3Q42 T63 G64 K65 S70 Q71Q42-K67 WeakPolarHBondContact O-CE 3.27Å; Q42-K67 PolarHBondContact O-NZ 2.86Å; T63-K67 HydrophobicContact CG2-CD 4.06Å; T63-K67 HydrophobicContact CG2-CG 4.45Å; T63-K67 WeakPolarHBondContact O-CB 3.46Å; T63-K67 WeakPolarHBondContact O-CG 3.31Å; T63-K67 PolarHBondContact O-N 3.47Å; G64-K67 PolarHBondContact O-N 2.88Å; K65-K67 PolarHBondContact O-N 3.33Å; K67-S70 PolarHBondContact O-N 3.26Å; K67-Q71 PolarHBondContact O-N 2.73Å
68A96.8Very high97.1Very high58 Ų5856.1 Ų56.148%0.47928%0.283SS..Hα-helixtrans-64.2-41.5175.200000111.7G64 K65 Q71 T72G64-A68 PolarHBondContact O-N 2.69Å; K65-A68 PolarHBondContact O-N 2.86Å; A68-Q71 PolarHBondContact O-N 3.15Å; A68-T72 PolarHBondContact O-N 2.98Å; A68-T72 PolarHBondContact O-OG1 2.99Å
69H95.6Very high97.1Very high40 Ų4056.1 Ų56.119%0.18528%0.284CS..Hα-helixtrans-62.9-42.7175-174.464000112S8 F21 K65 V66 Q71 T72 D73 M96S8-H69 PolarHBondContact OG-NE2 3.31Å; F21-H69 AromaticContact CE2-CD2 3.4Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.41Å; F21-H69 AromaticContact CE2-NE2 3.91Å; F21-H69 AromaticContact CZ-CD2 3.51Å; K65-H69 PolarHBondContact O-N 2.82Å; V66-H69 PolarHBondContact O-N 2.84Å; H69-Q71 VanDerWaalsContact C-N 3.33Å; H69-Q71 PolarHBondContact O-N 2.88Å; H69-T72 WeakPolarHBondContact O-CA 3.37Å; H69-T72 WeakPolarHBondContact O-CB 3.2Å; H69-T72 PolarHBondContact O-N 3.3Å; H69-T72 VanDerWaalsContact O-N 3.07Å; H69-D73 IonicContact CD2-OD2 3.08Å; H69-D73 IonicContact CE1-OD1 2.62Å; H69-D73 PolarHBondContact CE1-OD1 2.9Å; H69-D73 VanDerWaalsContact CE1-OD1 3.28Å; H69-D73 IonicContact NE2-OD1 2.64Å; H69-D73 PolarHBondContact NE2-OD1 2.86Å; H69-D73 IonicContact NE2-OD2 3.35Å; H69-D73 PolarHBondContact NE2-OD2 2.8Å; H69-D73 PolarHBondContact O-N 2.86Å; H69-M96 WeakPolarHBondContact CE1-CE 3.2Å
70S96.6Very high97.1Very high20 Ų2054.7 Ų54.714%0.1428%0.28CS..Hα-helixtrans-57.9-40.1174.4173.70000113.4F21 V66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.5Å; V66-S70 WeakPolarHBondContact O-CB 2.98Å; V66-S70 PolarHBondContact O-N 2.64Å; K67-S70 PolarHBondContact O-N 3.26Å; S70-R74 PolarHBondContact O-N 3.19Å; S70-R74 VanDerWaalsContact O-N 3.11Å
71Q97.2Very high97Very high108 Ų10852 Ų5251%0.50527%0.266SS..Hα-helixtrans-68.5-37.8174.3-64.3-54.1-43.800112.2K67 A68 H69 R74 E75K67-Q71 PolarHBondContact O-N 2.73Å; A68-Q71 PolarHBondContact O-N 3.15Å; H69-Q71 VanDerWaalsContact C-N 3.33Å; H69-Q71 PolarHBondContact O-N 2.88Å; Q71-R74 WeakPolarHBondContact O-CB 3.49Å; Q71-R74 PolarHBondContact O-N 3.36Å; Q71-E75 PolarHBondContact O-N 3.02Å; Q71-E75 VanDerWaalsContact O-N 3.16Å
72T97.3Very high97.1Very high66 Ų6655 Ų5541%0.40527%0.272SS..Hα-helixtrans-62.1-44.7175.6-570000110.8A68 H69 R74 E75 N76A68-T72 PolarHBondContact O-N 2.98Å; A68-T72 PolarHBondContact O-OG1 2.99Å; H69-T72 WeakPolarHBondContact O-CA 3.37Å; H69-T72 WeakPolarHBondContact O-CB 3.2Å; H69-T72 PolarHBondContact O-N 3.3Å; H69-T72 VanDerWaalsContact O-N 3.07Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 3.48Å; T72-N76 WeakPolarHBondContact O-CB 3.36Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.28Å; T72-N76 PolarHBondContact O-ND2 2.85Å
73D97.4Very high97.1Very high0 Ų056 Ų560%028%0.275CS..Hα-helixtrans-64.2-37.1177.4-877.9000113S10 F21 H69 E75 N76 L77 L94S10-D73 WeakPolarHBondContact OG-CB 3.38Å; S10-D73 PolarHBondContact OG-OD2 3.4Å; F21-D73 HydrophobicContact CD2-CB 4.49Å; H69-D73 IonicContact CD2-OD2 3.08Å; H69-D73 IonicContact CE1-OD1 2.62Å; H69-D73 PolarHBondContact CE1-OD1 2.9Å; H69-D73 VanDerWaalsContact CE1-OD1 3.28Å; H69-D73 IonicContact NE2-OD1 2.64Å; H69-D73 PolarHBondContact NE2-OD1 2.86Å; H69-D73 IonicContact NE2-OD2 3.35Å; H69-D73 PolarHBondContact NE2-OD2 2.8Å; H69-D73 PolarHBondContact O-N 2.86Å; D73-E75 VanDerWaalsContact C-N 3.31Å; D73-E75 PolarHBondContact O-N 3.16Å; D73-N76 PolarHBondContact O-N 3.37Å; D73-L77 WeakPolarHBondContact O-CG 3.24Å; D73-L77 PolarHBondContact O-N 3.48Å; D73-L94 HydrophobicContact CB-CD2 4.15Å
74R97.4Very high97.1Very high64 Ų6458.7 Ų58.724%0.24229%0.285CS..Hα-helixtrans-59.9-42173.1177.6-175.3178.2-162.1-0.1111.7E18 P19 S70 Q71 T72E18-R74 VanDerWaalsContact CD-NE 3.28Å; E18-R74 IonicContact OE1-CZ 2.85Å; E18-R74 IonicContact OE1-NE 3.86Å; E18-R74 IonicContact OE1-NH2 3.61Å; E18-R74 PolarHBondContact OE1-NH2 3.11Å; E18-R74 IonicContact OE2-CZ 3.6Å; E18-R74 IonicContact OE2-NE 2.78Å; E18-R74 PolarHBondContact OE2-NE 3.18Å; E18-R74 IonicContact OE2-NH2 3.88Å; E18-R74 PolarHBondContact OE2-NH2 3.41Å; E18-R74 VanDerWaalsContact OE2-NH2 3.08Å; P19-R74 HydrophobicContact CG-CG 4.24Å; S70-R74 PolarHBondContact O-N 3.19Å; S70-R74 VanDerWaalsContact O-N 3.11Å; Q71-R74 WeakPolarHBondContact O-CB 3.49Å; Q71-R74 PolarHBondContact O-N 3.36Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.09Å
75E97.6Very high97.1Very high115 Ų11564 Ų6454%0.53730%0.304SS..Hα-helixtrans-68.7-42.9174.3-171.8175.4177.800111.6Q71 T72 D73 L77 R78 I79Q71-E75 PolarHBondContact O-N 3.02Å; Q71-E75 VanDerWaalsContact O-N 3.16Å; T72-E75 PolarHBondContact O-N 3.48Å; D73-E75 VanDerWaalsContact C-N 3.31Å; D73-E75 PolarHBondContact O-N 3.16Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.1Å; E75-R78 WeakPolarHBondContact O-CB 3.47Å; E75-R78 PolarHBondContact O-N 3.22Å; E75-I79 HydrophobicContact CG-CD1 4.02Å; E75-I79 HydrophobicContact CG-CG1 4.48Å; E75-I79 WeakPolarHBondContact O-CG1 3.5Å; E75-I79 PolarHBondContact O-N 2.89Å
76N97.8Very high97.2Very high48 Ų4862.8 Ų62.826%0.25730%0.299SS..Hα-helixtrans-59.5-39.5178.6-72.7-26.1000112.4T72 D73 R78 I79 A80 L94T72-N76 WeakPolarHBondContact O-CB 3.36Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.28Å; T72-N76 PolarHBondContact O-ND2 2.85Å; D73-N76 PolarHBondContact O-N 3.37Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 3.35Å; N76-I79 PolarHBondContact O-N 3.36Å; N76-A80 WeakPolarHBondContact O-CB 3.4Å; N76-A80 PolarHBondContact O-N 3.44Å; N76-L94 HydrophobicContact CB-CD2 3.65Å
77L98.3Very high97.2Very high7 Ų765.7 Ų65.74%0.03732%0.321CS..Hα-helixtrans-59-42.4173.5-77.1166.1000111.7P19 D73 E75 A80 L81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.76Å; D73-L77 WeakPolarHBondContact O-CG 3.24Å; D73-L77 PolarHBondContact O-N 3.48Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.1Å; L77-A80 PolarHBondContact O-N 2.85Å; L77-L81 WeakPolarHBondContact O-CG 3.48Å; L77-L81 PolarHBondContact O-N 2.9Å; L77-L81 VanDerWaalsContact O-N 3.07Å; L77-H92 HydrophobicContact CD2-CB 4.23Å; L77-L94 HydrophobicContact CD2-CB 3.79Å; L77-L94 HydrophobicContact CG-CB 4.17Å; L77-Y117 HydrophobicContact CD2-CE2 4.11Å
78R97.3Very high97.1Very high123 Ų12369.1 Ų69.146%0.46434%0.338SS..Hα-helixtrans-67.9-34.4175.8-63.5172.6-179154.4-1.3112.6E18 E75 N76E18-R78 IonicContact OE2-NH2 3.41Å; E75-R78 WeakPolarHBondContact O-CB 3.47Å; E75-R78 PolarHBondContact O-N 3.22Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 3.35Å
79I97.5Very high97Very high27 Ų2770.2 Ų70.214%0.13835%0.347CS..Hα-helixtrans-67-45.7174.4-69.1167.9000110.2E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.02Å; E75-I79 HydrophobicContact CG-CG1 4.48Å; E75-I79 WeakPolarHBondContact O-CG1 3.5Å; E75-I79 PolarHBondContact O-N 2.89Å; N76-I79 PolarHBondContact O-N 3.36Å; I79-L81 PolarHBondContact O-N 3.37Å; I79-R82 WeakPolarHBondContact O-CB 2.82Å; I79-R82 PolarHBondContact O-N 2.96Å; I79-R82 VanDerWaalsContact O-N 3.09Å; I79-Y83 HydrophobicContact CG2-CD1 4.21Å; I79-Y83 HydrophobicContact CG2-CD2 4.02Å; I79-Y83 HydrophobicContact CG2-CE1 3.71Å; I79-Y83 HydrophobicContact CG2-CE2 3.5Å; I79-Y83 HydrophobicContact CG2-CG 4.34Å; I79-Y83 PolarHBondContact O-N 2.61Å
80A97.5Very high97Very high6 Ų669.7 Ų69.75%0.0535%0.352CS..Hα-helixtrans-60.1-44.3179.800000111.6N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.4Å; N76-A80 PolarHBondContact O-N 3.44Å; L77-A80 PolarHBondContact O-N 2.85Å; A80-R82 PolarHBondContact O-N 3.05Å; A80-Y83 PolarHBondContact O-N 2.98Å; A80-Y83 VanDerWaalsContact O-N 3.09Å; A80-Y84 HydrophobicContact CB-CD2 4.5Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.35Å; A80-Y84 PolarHBondContact O-N 2.85Å; A80-Y117 HydrophobicContact CB-CD1 4.45Å; A80-Y117 HydrophobicContact CB-CD2 3.93Å; A80-Y117 HydrophobicContact CB-CE1 4.05Å; A80-Y117 HydrophobicContact CB-CE2 3.47Å; A80-Y117 VanDerWaalsContact CB-CE2 3.47Å; A80-Y117 HydrophobicContact CB-CG 4.39Å
81L97.5Very high97.1Very high30 Ų3072.3 Ų72.316%0.15737%0.371CS..Hα-helixtrans-50-45.1172.9-74.8176.3000112.2L77 I79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.48Å; L77-L81 PolarHBondContact O-N 2.9Å; L77-L81 VanDerWaalsContact O-N 3.07Å; I79-L81 PolarHBondContact O-N 3.37Å; L81-N85 WeakPolarHBondContact O-CA 3.44Å; L81-N85 PolarHBondContact O-N 3.2Å; L81-Q86 HydrophobicContact CD2-CB 3.63Å; L81-Q86 PolarHBondContact O-N 3.01Å; L81-E88 HydrophobicContact CD1-CG 4.5Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.29Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.25Å
82R97.4Very high97.1Very high169 Ų16968 Ų6864%0.63835%0.351SS*.Hα-helixtrans-69.7-41.9179.1-68.3-176.2-71.4-173.3-2.6112.6I79 A80 Y84 N85I79-R82 WeakPolarHBondContact O-CB 2.82Å; I79-R82 PolarHBondContact O-N 2.96Å; I79-R82 VanDerWaalsContact O-N 3.09Å; A80-R82 PolarHBondContact O-N 3.05Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.06Å; R82-N85 PolarHBondContact O-N 2.95Å
83Y97.6Very high97.2Very high46 Ų4666.6 Ų66.618%0.1834%0.342CS..Hα-helixtrans-64.9-34.4179.7-68.9-6.8000112.6I79 A80 Y122 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.21Å; I79-Y83 HydrophobicContact CG2-CD2 4.02Å; I79-Y83 HydrophobicContact CG2-CE1 3.71Å; I79-Y83 HydrophobicContact CG2-CE2 3.5Å; I79-Y83 HydrophobicContact CG2-CG 4.34Å; I79-Y83 PolarHBondContact O-N 2.61Å; A80-Y83 PolarHBondContact O-N 2.98Å; A80-Y83 VanDerWaalsContact O-N 3.09Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.44Å; Y83-A138 HydrophobicContact CD2-CB 4.34Å; Y83-A138 HydrophobicContact CG-CB 4.47Å; Y83-I141 HydrophobicContact CD1-CD1 4.1Å; Y83-I141 HydrophobicContact CE1-CD1 4.22Å; Y83-I141 HydrophobicContact CE1-CG2 3.97Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 4.1Å; Y83-I141 HydrophobicContact CG-CD1 4.28Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.47Å; Y83-K145 PolarHBondContact OH-NZ 3.42Å
84Y97.8Very high97.3Very high68 Ų6867.1 Ų67.127%0.26735%0.345SS..THydrogen-bonded Turntrans-96.33.4-179.6-69-71.5000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.5Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.35Å; A80-Y84 PolarHBondContact O-N 2.85Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.06Å; Y84-Q86 PolarHBondContact O-N 3.41Å; Y84-Y117 AromaticContact CD2-CD1 3.78Å; Y84-Y117 HydrophobicContact CD2-CD1 3.78Å; Y84-Y117 AromaticContact CD2-CE1 3.54Å; Y84-Y117 HydrophobicContact CD2-CE1 3.54Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.02Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.37Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.19Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.61Å; Y84-D136 PolarHBondContact OH-OD2 3.37Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.9Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97.1Very high97.3Very high151 Ų15167.7 Ų67.781%0.80735%0.35SS*.THydrogen-bonded Turntrans51.741.1-175.6-55.6-60.3000113L81 R82L81-N85 WeakPolarHBondContact O-CA 3.44Å; L81-N85 PolarHBondContact O-N 3.2Å; R82-N85 PolarHBondContact O-N 2.95Å
86Q97.4Very high97.4Very high64 Ų6462.7 Ų62.730%0.29933%0.327SS..  trans-90.2154.9-177.5-70.6170.2-35.600111.8L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.63Å; L81-Q86 PolarHBondContact O-N 3.01Å; Y84-Q86 PolarHBondContact O-N 3.41Å; Q86-H92 PolarHBondContact NE2-CE1 2.92Å; Q86-H92 PolarHBondContact OE1-CE1 3.04Å; Q86-Y117 PolarHBondContact OE1-OH 3.31Å
87S95.9Very high97.4Very high80 Ų8061.5 Ų61.556%0.55932%0.32SS*.  trans-76.2144.5177.1174.40000111.9A89 G90S87-A89 PolarHBondContact O-N 3.38Å; S87-A89 PolarHBondContact OG-N 3.02Å; S87-G90 PolarHBondContact O-N 3.25Å
88E94.3Very high97.4Very high162 Ų16263.2 Ų63.276%0.75733%0.327SS*.THydrogen-bonded Turntrans-67.7-11.4173.3-61.8-172.5171.200113.7P14 L81 G90P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.43Å; P14-E88 WeakPolarHBondContact CG-O 3.16Å; L81-E88 HydrophobicContact CD1-CG 4.5Å; E88-G90 VanDerWaalsContact C-N 3.32Å
89A94.9Very high97.5Very high81 Ų8157.3 Ų57.367%0.66931%0.305SS*.THydrogen-bonded Turntrans-78.3-17.6177.500000113.2S87S87-A89 PolarHBondContact O-N 3.38Å; S87-A89 PolarHBondContact OG-N 3.02Å
90G95.5Very high97.5Very high28 Ų2856 Ų5629%0.28930%0.299SS..SBendtrans-77.9141.8-178.800000113.1P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.25Å; P14-G90 WeakPolarHBondContact CG-O 2.99Å; S87-G90 PolarHBondContact O-N 3.25Å; E88-G90 VanDerWaalsContact C-N 3.32Å; G90-H92 PolarHBondContact O-CD2 2.9Å; G90-H92 VanDerWaalsContact O-CD2 3.25Å
91S97.9Very high97.6Very high76 Ų7657.2 Ų57.253%0.53130%0.304SS..  trans-83.5131.9164.2-179.90000108.8S12S12-S91 WeakPolarHBondContact O-CB 3.4Å; S12-S91 PolarHBondContact O-OG 2.69Å
92H98.5Very high97.7Very high17 Ų1755.8 Ų55.88%0.07930%0.296CS..  trans-131.8150.5-175.9-66.5-77.2000110.3V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.37Å; S12-H92 PolarHBondContact N-O 3.27Å; S12-H92 PolarHBondContact OG-N 2.97Å; S12-H92 PolarHBondContact OG-O 3.05Å; L77-H92 HydrophobicContact CD2-CB 4.23Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.29Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.25Å; Q86-H92 PolarHBondContact NE2-CE1 2.92Å; Q86-H92 PolarHBondContact OE1-CE1 3.04Å; G90-H92 PolarHBondContact O-CD2 2.9Å; G90-H92 VanDerWaalsContact O-CD2 3.25Å; H92-Y117 HydrophobicContact CB-CE2 3.96Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.27Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.16Å; H92-D118 IonicContact CG-OD1 2.73Å; H92-D118 IonicContact CG-OD2 3.05Å; H92-D118 IonicContact ND1-OD1 3.26Å; H92-D118 PolarHBondContact ND1-OD1 3.27Å; H92-D118 IonicContact ND1-OD2 3.98Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å
93T98.8Very high97.7Very high37 Ų3748.2 Ų48.223%0.22727%0.271CS..EExtended strand (participates in β ladder)trans-119.4128.6-177.1-53.70000110.4T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.91Å; S10-T93 WeakPolarHBondContact O-CA 3.23Å; V11-T93 HydrophobicContact CG2-CG2 4.26Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; T93-Y117 CarbonylContact O-C 3.53Å; T93-Y117 WeakPolarHBondContact O-CA 3.33Å; T93-Y117 WeakPolarHBondContact O-CD2 3.23Å; T93-D118 PolarHBondContact N-OD1 3.49Å; T93-D118 PolarHBondContact O-N 3.11Å
94L98.8Very high97.5Very high10 Ų1051.8 Ų51.85%0.05230%0.303CS..EExtended strand (participates in β ladder)trans-112.4128.4167.4-176.870.1000108.3T9 S10 D73 N76 L77 Y115 Y117T9-L94 WeakPolarHBondContact CA-O 3.41Å; S10-L94 PolarHBondContact N-O 3.37Å; S10-L94 PolarHBondContact O-N 2.82Å; D73-L94 HydrophobicContact CB-CD2 4.15Å; N76-L94 HydrophobicContact CB-CD2 3.65Å; L77-L94 HydrophobicContact CD2-CB 3.79Å; L77-L94 HydrophobicContact CG-CB 4.17Å; L94-Y115 HydrophobicContact CD1-CD1 3.99Å; L94-Y115 HydrophobicContact CD2-CD1 4.5Å; L94-Y115 HydrophobicContact CD2-CE1 4.49Å; L94-Y115 HydrophobicContact CG-CD1 4.25Å; L94-Y117 HydrophobicContact CD1-CD2 4.41Å
95Q98.8Very high97.3Very high76 Ų7652.5 Ų52.536%0.35531%0.311SS..EExtended strand (participates in β ladder)trans-121.9144.2177.1-61.4173.9-86.400109.4S8 T9 T93 Y115 A116S8-Q95 WeakPolarHBondContact O-CA 3.35Å; T9-Q95 HydrophobicContact CG2-CG 4.18Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 WeakPolarHBondContact O-CA 3.44Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 2.77Å
96M98.4Very high97.1Very high11 Ų1146 Ų465%0.05428%0.28CS..EExtended strand (participates in β ladder)trans-129.9142.3170.1160.1-153.6-82.900109.2F7 S8 H69 F98 Q114 Y115F7-M96 WeakPolarHBondContact CA-O 3.32Å; S8-M96 PolarHBondContact N-O 2.88Å; S8-M96 PolarHBondContact O-N 2.87Å; S8-M96 WeakPolarHBondContact OG-CB 3.36Å; H69-M96 WeakPolarHBondContact CE1-CE 3.2Å; M96-F98 HydrophobicContact CG-CD1 3.97Å; M96-F98 HydrophobicContact SD-CD1 3.4Å; M96-F98 WeakPolarHBondContact SD-CD1 3.41Å; M96-F98 HydrophobicContact SD-CE1 3.68Å; M96-F98 HydrophobicContact SD-CG 4.49Å; M96-Q114 VanDerWaalsContact CA-O 3.31Å; M96-Q114 WeakPolarHBondContact CA-O 3.4Å; M96-Y115 HydrophobicContact CB-CD1 3.88Å; M96-Y115 HydrophobicContact CB-CE1 3.88Å; M96-Y115 HydrophobicContact CB-CG 4.31Å; M96-Y115 HydrophobicContact CE-CE1 3.71Å; M96-Y115 HydrophobicContact CE-CE2 3.62Å; M96-Y115 WeakPolarHBondContact CE-OH 3.36Å; M96-Y115 HydrophobicContact CG-CE1 4.45Å; M96-Y115 HydrophobicContact CG-CE2 4.4Å
97M98.6Very high97.1Very high23 Ų2351.1 Ų51.111%0.11330%0.296CS..EExtended strand (participates in β ladder)trans-127.4132.3162.4-176.5-80.8-7300109.4Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 2.98Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.15Å; F7-M97 HydrophobicContact CE1-CG 3.43Å; F7-M97 VanDerWaalsContact CE1-CG 3.43Å; F7-M97 HydrophobicContact CZ-CG 4.08Å; M97-Y112 HydrophobicContact CE-CD1 4.18Å; M97-Y112 HydrophobicContact CE-CG 4.09Å; M97-Y112 HydrophobicContact SD-CG 4.4Å; M97-H113 WeakPolarHBondContact O-CA 3.25Å; M97-Q114 HydrophobicContact CB-CG 4.21Å; M97-Q114 HydrophobicContact CE-CG 4.01Å; M97-Q114 PolarHBondContact N-O 3.44Å; M97-Q114 PolarHBondContact O-N 3.02Å
98F98.4Very high97.2Very high42 Ų4250.1 Ų50.118%0.18428%0.282CS..EExtended strand (participates in β ladder)trans-144.2158.9170.571.9-81.3000111.3R5 Y6 M96 Y112 H113 Y158R5-F98 WeakPolarHBondContact CA-O 3.28Å; Y6-F98 VanDerWaalsContact CB-CE1 3.41Å; Y6-F98 HydrophobicContact CD2-CD2 4.45Å; Y6-F98 HydrophobicContact CD2-CE1 4.47Å; Y6-F98 AromaticContact CD2-CE2 3.71Å; Y6-F98 HydrophobicContact CD2-CE2 3.71Å; Y6-F98 AromaticContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CE2-CE2 4.47Å; Y6-F98 HydrophobicContact CG-CE1 4.15Å; Y6-F98 HydrophobicContact CG-CE2 4.2Å; Y6-F98 AromaticContact CG-CZ 3.74Å; Y6-F98 HydrophobicContact CG-CZ 3.74Å; Y6-F98 PolarHBondContact N-O 3.27Å; Y6-F98 PolarHBondContact O-N 2.91Å; Y6-F98 VanDerWaalsContact O-N 3.1Å; M96-F98 HydrophobicContact CG-CD1 3.97Å; M96-F98 HydrophobicContact SD-CD1 3.4Å; M96-F98 WeakPolarHBondContact SD-CD1 3.41Å; M96-F98 HydrophobicContact SD-CE1 3.68Å; M96-F98 HydrophobicContact SD-CG 4.49Å; F98-Y112 CarbonylContact C-O 3.57Å; F98-Y112 WeakPolarHBondContact CA-O 3.39Å; F98-Y112 VanDerWaalsContact CB-O 3.27Å; F98-Y112 WeakPolarHBondContact CB-O 3.22Å; F98-H113 HydrophobicContact CB-CB 4.22Å; F98-Y158 HydrophobicContact CD2-CD1 4.49Å; F98-Y158 AromaticContact CD2-CE1 3.76Å; F98-Y158 HydrophobicContact CD2-CE1 3.76Å; F98-Y158 AromaticContact CE2-CE1 3.62Å; F98-Y158 HydrophobicContact CE2-CE1 3.62Å; F98-Y158 AromaticContact CE2-CZ 3.85Å
99G98.6Very high97.4Very high0 Ų047.4 Ų47.40%027%0.272CS..EExtended strand (participates in β ladder)trans155.4-175.218000000113.7M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-G111 CarbonylContact O-C 3.58Å; G99-G111 WeakPolarHBondContact O-CA 3.49Å; G99-Y112 PolarHBondContact N-O 3.41Å; G99-Y112 PolarHBondContact O-N 2.83Å; G99-L159 WeakPolarHBondContact O-CD2 3.33Å
100C98.8Very high97.6Very high0 Ų048 Ų480%026%0.257CS..EExtended strand (participates in β ladder)trans-133.6150.1-172.453.80000111.6S3 M4 F108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.33Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.14Å; C100-F108 HydrophobicContact CB-CD2 4.35Å; C100-F108 HydrophobicContact CB-CE2 4.1Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.3Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.41Å; C100-C163 PolarHBondContact N-SG 2.89Å; C100-C163 WeakPolarHBondContact SG-CB 3.06Å; C100-C163 PolarHBondContact SG-O 3.28Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.88Å; C100-V164 HydrophobicContact CB-CG2 4.41Å
101D98.7Very high97.7Very high30 Ų3046.8 Ų46.816%0.1625%0.245CC..EExtended strand (participates in β ladder)trans-111.4139.4170.8-59.8-16.3000109.1H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.41Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å; R5-D101 IonicContact CZ-OD1 2.82Å; R5-D101 IonicContact NE-OD1 2.8Å; R5-D101 PolarHBondContact NE-OD1 2.85Å; R5-D101 IonicContact NH2-OD1 3.5Å; R5-D101 PolarHBondContact NH2-OD1 2.62Å; R5-D101 IonicContact NH2-OD2 3.37Å; R5-D101 PolarHBondContact NH2-OD2 3.4Å; D101-L109 HydrophobicContact CB-CB 4.41Å; D101-L109 PolarHBondContact O-N 3.19Å; D101-R110 HydrophobicContact CB-CB 4.44Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 3.36Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.43Å; D101-Y112 PolarHBondContact OD2-OH 2.94Å
102V98.6Very high97.7Very high0 Ų045.1 Ų45.10%023%0.228CC..EExtended strand (participates in β ladder)trans-124.6146.9176.2-60.30000112S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.11Å; S1-V102 VanDerWaalsContact CB-O 3.25Å; S1-V102 WeakPolarHBondContact CB-O 3.5Å; H2-V102 HydrophobicContact CB-CG2 4.09Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 PolarHBondContact O-N 3.2Å; V102-R107 CarbonylContact C-O 3.53Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.29Å; V102-V164 HydrophobicContact CG1-CB 4.47Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.27Å
103G97.4Very high97.7Very high10 Ų1044.7 Ų44.710%0.10323%0.226CC..  trans-68174.3174.100000112.3D105 G106 R107G103-D105 PolarHBondContact O-N 3.05Å; G103-G106 WeakPolarHBondContact O-CA 3.35Å; G103-G106 PolarHBondContact O-N 3.03Å; G103-R107 PolarHBondContact N-O 3.45Å
104S93.4Very high97.7Very high121 Ų12146.4 Ų46.485%0.84623%0.231SC*.THydrogen-bonded Turntrans-62.5-23.7172.348.20000113
105D94.1Very high97.7Very high84 Ų8447 Ų4745%0.44923%0.233SC..THydrogen-bonded Turntrans-84.35.1171.861.66.4000113.3G103 R107G103-D105 PolarHBondContact O-N 3.05Å; D105-R107 PolarHBondContact O-N 2.84Å; D105-R107 WeakPolarHBondContact OD1-CB 3.4Å; D105-R107 PolarHBondContact OD1-N 2.71Å; D105-R107 IonicContact OD1-NE 3.96Å; D105-R107 IonicContact OD2-CZ 2.86Å; D105-R107 IonicContact OD2-NE 3.61Å; D105-R107 PolarHBondContact OD2-NE 2.86Å; D105-R107 IonicContact OD2-NH2 2.73Å; D105-R107 PolarHBondContact OD2-NH2 3.45Å
106G94Very high97.7Very high15 Ų1544.1 Ų44.116%0.15522%0.222CC..  trans71.46.6-17900000114.5G103 R168G103-G106 WeakPolarHBondContact O-CA 3.35Å; G103-G106 PolarHBondContact O-N 3.03Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.82Å; G106-R168 PolarHBondContact O-NH2 2.91Å
107R97.1Very high97.7Very high170 Ų17044.2 Ų44.264%0.64222%0.222SC*.  trans-78.3146.5177.8-70.2-171-77.7175-5.9111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.53Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.29Å; G103-R107 PolarHBondContact N-O 3.45Å; D105-R107 PolarHBondContact O-N 2.84Å; D105-R107 WeakPolarHBondContact OD1-CB 3.4Å; D105-R107 PolarHBondContact OD1-N 2.71Å; D105-R107 IonicContact OD1-NE 3.96Å; D105-R107 IonicContact OD2-CZ 2.86Å; D105-R107 IonicContact OD2-NE 3.61Å; D105-R107 PolarHBondContact OD2-NE 2.86Å; D105-R107 IonicContact OD2-NH2 2.73Å; D105-R107 PolarHBondContact OD2-NH2 3.45Å; R107-L109 PolarHBondContact O-N 2.91Å
108F98.4Very high97.7Very high60 Ų6046 Ų4626%0.26323%0.232SC..EExtended strand (participates in β ladder)trans-55.6128.8175.7-179-98.1000110.9C100 R110 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.35Å; C100-F108 HydrophobicContact CB-CE2 4.1Å; F108-R110 VanDerWaalsContact CE2-C 3.49Å; F108-R110 WeakPolarHBondContact CE2-O 3.31Å; F108-L129 HydrophobicContact CE1-CD1 3.9Å; F108-L129 HydrophobicContact CZ-CD1 3.64Å; F108-L159 HydrophobicContact CE2-CB 4.38Å; F108-L159 WeakPolarHBondContact CE2-O 3.2Å; F108-E160 HydrophobicContact CD1-CG 4.34Å; F108-E160 HydrophobicContact CE1-CG 4.25Å; F108-E160 HydrophobicContact CZ-CG 4.34Å; F108-V164 HydrophobicContact CB-CG2 4.09Å; F108-V164 HydrophobicContact CD2-CG2 3.69Å; F108-V164 HydrophobicContact CG-CG2 4.38Å
109L98Very high97.7Very high105 Ų10546.8 Ų46.855%0.5525%0.252SS..EExtended strand (participates in β ladder)trans-107.3-50.1173.6-66-180000111.2D101 R107D101-L109 HydrophobicContact CB-CB 4.41Å; D101-L109 PolarHBondContact O-N 3.19Å; R107-L109 PolarHBondContact O-N 2.91Å
110R97.9Very high97.7Very high92 Ų9254.4 Ų54.435%0.34729%0.285SS..EExtended strand (participates in β ladder)trans-155.9150.8-172.2-171.9163.1172.3140.8-1.2111.3C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.3Å; D101-R110 HydrophobicContact CB-CB 4.44Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 3.36Å; F108-R110 VanDerWaalsContact CE2-C 3.49Å; F108-R110 WeakPolarHBondContact CE2-O 3.31Å; R110-Y112 HydrophobicContact CB-CE2 4.31Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.36Å; R110-Y112 HydrophobicContact CG-CE1 4.21Å; R110-Y112 HydrophobicContact CG-CE2 3.96Å; R110-E127 IonicContact CZ-OE1 3.61Å; R110-E127 IonicContact CZ-OE2 3.15Å; R110-E127 IonicContact NH1-OE1 2.68Å; R110-E127 PolarHBondContact NH1-OE1 3.07Å; R110-E127 IonicContact NH1-OE2 3Å; R110-E127 PolarHBondContact NH1-OE2 2.82Å; R110-E127 IonicContact NH2-OE2 3.62Å
111G98.4Very high97.7Very high4 Ų460.4 Ų60.44%0.04132%0.317CS..EExtended strand (participates in β ladder)trans-127.7152.7176.600000110.8G99G99-G111 CarbonylContact O-C 3.58Å; G99-G111 WeakPolarHBondContact O-CA 3.49Å
112Y98.6Very high97.7Very high41 Ų4159.9 Ų59.916%0.16131%0.313CS..EExtended strand (participates in β ladder)trans-133.2140.9-177.8-52.1-95.3000109.3M97 F98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.18Å; M97-Y112 HydrophobicContact CE-CG 4.09Å; M97-Y112 HydrophobicContact SD-CG 4.4Å; F98-Y112 CarbonylContact C-O 3.57Å; F98-Y112 WeakPolarHBondContact CA-O 3.39Å; F98-Y112 VanDerWaalsContact CB-O 3.27Å; F98-Y112 WeakPolarHBondContact CB-O 3.22Å; G99-Y112 PolarHBondContact N-O 3.41Å; G99-Y112 PolarHBondContact O-N 2.83Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.43Å; D101-Y112 PolarHBondContact OD2-OH 2.94Å; R110-Y112 HydrophobicContact CB-CE2 4.31Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.36Å; R110-Y112 HydrophobicContact CG-CE1 4.21Å; R110-Y112 HydrophobicContact CG-CE2 3.96Å
113H98.6Very high97.7Very high7 Ų760 Ų603%0.03231%0.314CS..EExtended strand (participates in β ladder)trans-157.4102.6167.8-179.9-86.2000108M97 F98 Y115 L125 W132 W146 Q155M97-H113 WeakPolarHBondContact O-CA 3.25Å; F98-H113 HydrophobicContact CB-CB 4.22Å; H113-Y115 AromaticContact CE1-CE2 3.48Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.48Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.33Å; H113-Y115 AromaticContact NE2-CE2 3.95Å; H113-L125 HydrophobicContact CB-CB 4.07Å; H113-L125 HydrophobicContact CB-CD2 4.2Å; H113-L125 WeakPolarHBondContact O-CB 3.48Å; H113-L125 PolarHBondContact O-N 2.88Å; H113-W132 AromaticContact CE1-CH2 3.92Å; H113-W132 AromaticContact ND1-CH2 3.44Å; H113-W132 WeakPolarHBondContact ND1-CH2 3.46Å; H113-W132 AromaticContact ND1-CZ3 3.56Å; H113-W146 AromaticContact CE1-CH2 3.9Å; H113-Q155 PolarHBondContact CD2-OE1 3.24Å
114Q98.7Very high97.8Very high73 Ų7360.9 Ų60.934%0.34132%0.32SS..EExtended strand (participates in β ladder)trans-142.7148.5-171.163.2-169.652.200111.9M96 M97 I123 A124M96-Q114 VanDerWaalsContact CA-O 3.31Å; M96-Q114 WeakPolarHBondContact CA-O 3.4Å; M97-Q114 HydrophobicContact CB-CG 4.21Å; M97-Q114 HydrophobicContact CE-CG 4.01Å; M97-Q114 PolarHBondContact N-O 3.44Å; M97-Q114 PolarHBondContact O-N 3.02Å; Q114-I123 CarbonylContact C-O 3.54Å; Q114-I123 WeakPolarHBondContact CA-O 3.45Å; Q114-A124 HydrophobicContact CB-CB 3.8Å
115Y98.8Very high98Very high23 Ų2355.8 Ų55.89%0.0928%0.283CS..EExtended strand (participates in β ladder)trans-123148.1178-73.2-105.4000111.3L94 Q95 M96 H113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 3.99Å; L94-Y115 HydrophobicContact CD2-CD1 4.5Å; L94-Y115 HydrophobicContact CD2-CE1 4.49Å; L94-Y115 HydrophobicContact CG-CD1 4.25Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 WeakPolarHBondContact O-CA 3.44Å; M96-Y115 HydrophobicContact CB-CD1 3.88Å; M96-Y115 HydrophobicContact CB-CE1 3.88Å; M96-Y115 HydrophobicContact CB-CG 4.31Å; M96-Y115 HydrophobicContact CE-CE1 3.71Å; M96-Y115 HydrophobicContact CE-CE2 3.62Å; M96-Y115 WeakPolarHBondContact CE-OH 3.36Å; M96-Y115 HydrophobicContact CG-CE1 4.45Å; M96-Y115 HydrophobicContact CG-CE2 4.4Å; H113-Y115 AromaticContact CE1-CE2 3.48Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.48Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.33Å; H113-Y115 AromaticContact NE2-CE2 3.95Å; Y115-Y122 WeakPolarHBondContact O-CB 3.49Å; Y115-Y122 PolarHBondContact O-N 3.26Å; Y115-I123 HydrophobicContact CD2-CG2 4.28Å; Y115-I123 PolarHBondContact N-O 2.76Å; Y115-I123 PolarHBondContact O-N 2.89Å; Y115-W146 AromaticContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CH2 3.84Å; Y115-W146 AromaticContact CE2-CH2 3.48Å; Y115-W146 HydrophobicContact CE2-CH2 3.48Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.48Å; Y115-W146 HydrophobicContact CE2-CZ2 4.21Å; Y115-W146 HydrophobicContact CE2-CZ3 4.45Å
116A98.8Very high98.3Very high16 Ų1656 Ų5613%0.13228%0.28CS..EExtended strand (participates in β ladder)trans-125.3145.4167.900000110.5Q95 K120Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 2.77Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.04Å
117Y98.8Very high98.4Very high12 Ų1261.1 Ų61.15%0.04730%0.3CS..EExtended strand (participates in β ladder)trans-123.2127.2175.5-176-112.9000109.5L77 A80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.11Å; A80-Y117 HydrophobicContact CB-CD1 4.45Å; A80-Y117 HydrophobicContact CB-CD2 3.93Å; A80-Y117 HydrophobicContact CB-CE1 4.05Å; A80-Y117 HydrophobicContact CB-CE2 3.47Å; A80-Y117 VanDerWaalsContact CB-CE2 3.47Å; A80-Y117 HydrophobicContact CB-CG 4.39Å; Y84-Y117 AromaticContact CD2-CD1 3.78Å; Y84-Y117 HydrophobicContact CD2-CD1 3.78Å; Y84-Y117 AromaticContact CD2-CE1 3.54Å; Y84-Y117 HydrophobicContact CD2-CE1 3.54Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Q86-Y117 PolarHBondContact OE1-OH 3.31Å; H92-Y117 HydrophobicContact CB-CE2 3.96Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.27Å; T93-Y117 CarbonylContact O-C 3.53Å; T93-Y117 WeakPolarHBondContact O-CA 3.33Å; T93-Y117 WeakPolarHBondContact O-CD2 3.23Å; L94-Y117 HydrophobicContact CD1-CD2 4.41Å; Y117-G119 PolarHBondContact O-N 2.92Å; Y117-K120 PolarHBondContact N-O 3.07Å; Y117-K120 PolarHBondContact O-N 2.89Å
118D98.4Very high98.5Very high60 Ų6056.8 Ų56.832%0.32129%0.29SS..THydrogen-bonded Turntrans48.941.2-174.5-66.3-23.3000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.16Å; H92-D118 IonicContact CG-OD1 2.73Å; H92-D118 IonicContact CG-OD2 3.05Å; H92-D118 IonicContact ND1-OD1 3.26Å; H92-D118 PolarHBondContact ND1-OD1 3.27Å; H92-D118 IonicContact ND1-OD2 3.98Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å; T93-D118 PolarHBondContact N-OD1 3.49Å; T93-D118 PolarHBondContact O-N 3.11Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.1Å
119G97.9Very high98.4Very high59 Ų5954.1 Ų54.161%0.60828%0.278SS*.THydrogen-bonded Turntrans76.97.8177.500000115.3Y117Y117-G119 PolarHBondContact O-N 2.92Å
120K98.6Very high98.4Very high160 Ų16057.2 Ų57.270%0.69628%0.283SS*.EExtended strand (participates in β ladder)trans-114143.7176.1-64.4178.4-177176.90110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.04Å; Y117-K120 PolarHBondContact N-O 3.07Å; Y117-K120 PolarHBondContact O-N 2.89Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.1Å; K120-Y122 PolarHBondContact O-N 2.85Å
121D98.8Very high98.4Very high127 Ų12754.2 Ų54.268%0.67928%0.275SS*.EExtended strand (participates in β ladder)trans-50.5134.2172.9-70.7-18000110.5A135D121-A135 HydrophobicContact CB-CB 4.37Å; D121-A135 WeakPolarHBondContact O-CB 3.33Å
122Y98.8Very high98.4Very high18 Ų1854.1 Ų54.17%0.07127%0.274CS..EExtended strand (participates in β ladder)trans-112.7-64.2179.1-178.9-107.3000110.3Y83 Y84 Y115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.44Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.02Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.37Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y115-Y122 WeakPolarHBondContact O-CB 3.49Å; Y115-Y122 PolarHBondContact O-N 3.26Å; K120-Y122 PolarHBondContact O-N 2.85Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 2.83Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 2.78Å; Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.88Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.76Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.44Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.99Å
123I98.8Very high98.4Very high3 Ų355.8 Ų55.82%0.01529%0.288CS..EExtended strand (participates in β ladder)trans-148.5140.4178.9-161.7173.5000110.4Q114 Y115 W132 T133 T142 K143 W146Q114-I123 CarbonylContact C-O 3.54Å; Q114-I123 WeakPolarHBondContact CA-O 3.45Å; Y115-I123 HydrophobicContact CD2-CG2 4.28Å; Y115-I123 PolarHBondContact N-O 2.76Å; Y115-I123 PolarHBondContact O-N 2.89Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.41Å; I123-W132 HydrophobicContact CD1-CE3 4.25Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; I123-T133 CarbonylContact C-O 3.57Å; I123-T133 WeakPolarHBondContact CA-O 3.31Å; I123-T133 WeakPolarHBondContact CG1-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.01Å; I123-K143 HydrophobicContact CD1-CB 3.91Å; I123-W146 HydrophobicContact CD1-CE3 3.97Å; I123-W146 HydrophobicContact CD1-CZ3 4.15Å; I123-W146 HydrophobicContact CG2-CH2 3.93Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å
124A98.8Very high98.4Very high29 Ų2956.2 Ų56.224%0.2429%0.294CS..EExtended strand (participates in β ladder)trans-136.1136.5179.700000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.8Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; A124-T133 PolarHBondContact N-O 3.45Å; A124-T133 PolarHBondContact O-N 3.09Å
125L98.8Very high98.4Very high14 Ų1455.7 Ų55.77%0.07330%0.302CS..EExtended strand (participates in β ladder)trans-68.3128.9168.3-173.162.9000108.1H113 L129 W132 A152 Q155 L159H113-L125 HydrophobicContact CB-CB 4.07Å; H113-L125 HydrophobicContact CB-CD2 4.2Å; H113-L125 WeakPolarHBondContact O-CB 3.48Å; H113-L125 PolarHBondContact O-N 2.88Å; L125-L129 HydrophobicContact CD2-CB 4.39Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.98Å; L125-W132 HydrophobicContact CB-CZ3 3.55Å; L125-W132 HydrophobicContact CD1-CD2 4.12Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 3.97Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CH2 4.42Å; L125-W132 HydrophobicContact CG-CZ3 4.4Å; L125-W132 VanDerWaalsContact N-CE3 3.35Å; L125-A152 HydrophobicContact CD1-CB 3.94Å; L125-Q155 HydrophobicContact CD2-CB 4.02Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å
126K98.6Very high98.4Very high87 Ų8757.3 Ų57.338%0.37831%0.312SS..  trans-72.3164.3176.9-63.8-163.5-156.8164.10110.8D128 L129 S131 T133K126-D128 PolarHBondContact O-N 2.86Å; K126-D128 VanDerWaalsContact O-N 3.1Å; K126-L129 WeakPolarHBondContact O-CA 3.19Å; K126-L129 PolarHBondContact O-N 2.62Å; K126-S131 WeakPolarHBondContact CB-O 3.27Å; K126-S131 VanDerWaalsContact CD-OG 3.24Å; K126-S131 WeakPolarHBondContact CD-OG 3.41Å; K126-S131 WeakPolarHBondContact CE-OG 3.45Å; K126-S131 WeakPolarHBondContact CG-O 3.13Å; K126-S131 PolarHBondContact N-O 3.2Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.41Å; K126-T133 WeakPolarHBondContact CG-OG1 3.22Å
127E97.6Very high98.4Very high123 Ų12363.6 Ų63.658%0.57534%0.34SS*.THydrogen-bonded Turntrans-59.3-21.6178-176.1164.3-154.800113.7R110 L129R110-E127 IonicContact CZ-OE1 3.61Å; R110-E127 IonicContact CZ-OE2 3.15Å; R110-E127 IonicContact NH1-OE1 2.68Å; R110-E127 PolarHBondContact NH1-OE1 3.07Å; R110-E127 IonicContact NH1-OE2 3Å; R110-E127 PolarHBondContact NH1-OE2 2.82Å; R110-E127 IonicContact NH2-OE2 3.62Å; E127-L129 PolarHBondContact O-N 3.09Å
128D97.6Very high98.3Very high79 Ų7963.4 Ų63.442%0.42234%0.341SS..THydrogen-bonded Turntrans-69.8-10.1172.466.915.1000114.1K126 R130 S131K126-D128 PolarHBondContact O-N 2.86Å; K126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 WeakPolarHBondContact O-CG 3.33Å; D128-R130 PolarHBondContact O-N 2.98Å; D128-R130 VanDerWaalsContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 3Å; D128-S131 PolarHBondContact OD1-N 3.38Å; D128-S131 PolarHBondContact OD1-OG 3.38Å; D128-S131 PolarHBondContact OD2-OG 2.82Å
129L98.1Very high98.3Very high4 Ų460.6 Ų60.62%0.02133%0.326CS..SBendtrans52.926-174.6-51.9178.7000114.3F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.9Å; F108-L129 HydrophobicContact CZ-CD1 3.64Å; L125-L129 HydrophobicContact CD2-CB 4.39Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; K126-L129 WeakPolarHBondContact O-CA 3.19Å; K126-L129 PolarHBondContact O-N 2.62Å; E127-L129 PolarHBondContact O-N 3.09Å; L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.03Å; L129-L159 HydrophobicContact CD2-CD1 3.99Å; L129-E160 HydrophobicContact CD1-CG 4.1Å
130R97.7Very high98.4Very high171 Ų17160.6 Ų60.665%0.64531%0.31SS*.SBendtrans-131.1-29.9-175.3-70.4174.2-171.3-1522.7112.5D128 A152D128-R130 WeakPolarHBondContact O-CG 3.33Å; D128-R130 PolarHBondContact O-N 2.98Å; D128-R130 VanDerWaalsContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 3Å; R130-A152 WeakPolarHBondContact O-CB 3.21Å
131S97.8Very high98.3Very high28 Ų2855.9 Ų55.920%0.19629%0.292CS..  trans-122.8159.4-175.573.90000112.5K126 D128K126-S131 WeakPolarHBondContact CB-O 3.27Å; K126-S131 VanDerWaalsContact CD-OG 3.24Å; K126-S131 WeakPolarHBondContact CD-OG 3.41Å; K126-S131 WeakPolarHBondContact CE-OG 3.45Å; K126-S131 WeakPolarHBondContact CG-O 3.13Å; K126-S131 PolarHBondContact N-O 3.2Å; D128-S131 PolarHBondContact OD1-N 3.38Å; D128-S131 PolarHBondContact OD1-OG 3.38Å; D128-S131 PolarHBondContact OD2-OG 2.82Å
132W98.8Very high98.3Very high2 Ų250.7 Ų50.71%0.00827%0.265CS..EExtended strand (participates in β ladder)trans-114.7141.4-176-5992000111.9H113 I123 A124 L125 K143 W146 V151 A152 Q155H113-W132 AromaticContact CE1-CH2 3.92Å; H113-W132 AromaticContact ND1-CH2 3.44Å; H113-W132 WeakPolarHBondContact ND1-CH2 3.46Å; H113-W132 AromaticContact ND1-CZ3 3.56Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.41Å; I123-W132 HydrophobicContact CD1-CE3 4.25Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.98Å; L125-W132 HydrophobicContact CB-CZ3 3.55Å; L125-W132 HydrophobicContact CD1-CD2 4.12Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 3.97Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CH2 4.42Å; L125-W132 HydrophobicContact CG-CZ3 4.4Å; L125-W132 VanDerWaalsContact N-CE3 3.35Å; W132-K143 HydrophobicContact CB-CD 4.17Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 3.42Å; W132-K143 PolarHBondContact O-NZ 3.27Å; W132-W146 AromaticContact CD2-CE3 3.81Å; W132-W146 HydrophobicContact CD2-CE3 3.81Å; W132-W146 HydrophobicContact CD2-CZ3 4.29Å; W132-W146 AromaticContact CE2-CE3 3.65Å; W132-W146 AromaticContact CE3-CE3 3.73Å; W132-W146 HydrophobicContact CE3-CE3 3.73Å; W132-W146 AromaticContact CE3-CZ3 3.73Å; W132-W146 HydrophobicContact CE3-CZ3 3.73Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CH2 4.44Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; W132-V151 HydrophobicContact CZ2-CB 4.35Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W132-A152 HydrophobicContact CZ2-CB 4.21Å; W132-Q155 HydrophobicContact CH2-CG 4.38Å
133T98.7Very high98.3Very high76 Ų7651.7 Ų51.747%0.46627%0.27SS..EExtended strand (participates in β ladder)trans-98.6122.7163.3-60.80000108.2I123 A124 K126I123-T133 CarbonylContact C-O 3.57Å; I123-T133 WeakPolarHBondContact CA-O 3.31Å; I123-T133 WeakPolarHBondContact CG1-O 3.37Å; A124-T133 PolarHBondContact N-O 3.45Å; A124-T133 PolarHBondContact O-N 3.09Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.41Å; K126-T133 WeakPolarHBondContact CG-OG1 3.22Å
134A98.7Very high98.3Very high17 Ų1759 Ų5914%0.1430%0.297CS..EExtended strand (participates in β ladder)trans-108.5132.9175.600000108.9A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 4.23Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.2Å
135A98.5Very high98.3Very high62 Ų6263.1 Ų63.151%0.51231%0.31SS..SBendtrans-75.3-31.5-172.500000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.37Å; D121-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 2.83Å
136D98.3Very high98.3Very high57 Ų5764.8 Ų64.831%0.30532%0.315SS..SBendtrans-150.5-175.9-177.965.727.8000112.7Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.19Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.61Å; Y84-D136 PolarHBondContact OH-OD2 3.37Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.88Å; D136-A138 WeakPolarHBondContact OD1-CA 3.34Å; D136-A138 WeakPolarHBondContact OD1-CB 3.46Å; D136-A138 PolarHBondContact OD1-N 2.88Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 3.25Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 2.83Å
137M97.9Very high98.3Very high147 Ų14764.8 Ų64.872%0.72432%0.317SS*.Hα-helixtrans-64.7-28.1-179.3-68.7-58-62.800114.1
138A97.8Very high98.3Very high9 Ų962.8 Ų62.87%0.07432%0.321CS..Hα-helixtrans-70.7-47.3174.800000110Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.34Å; Y83-A138 HydrophobicContact CG-CB 4.47Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.9Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 2.78Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.88Å; D136-A138 WeakPolarHBondContact OD1-CA 3.34Å; D136-A138 WeakPolarHBondContact OD1-CB 3.46Å; D136-A138 PolarHBondContact OD1-N 2.88Å; A138-Q140 PolarHBondContact O-N 2.84Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.47Å; A138-I141 PolarHBondContact O-N 2.73Å
139A98.4Very high98.3Very high0 Ų061.7 Ų61.70%032%0.323CS..Hα-helixtrans-61.7-30.2175.100000113.2Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.88Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.76Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.44Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 3.25Å; A139-I141 PolarHBondContact O-N 3.47Å; A139-T142 PolarHBondContact O-N 3.46Å; A139-T142 VanDerWaalsContact O-N 3.16Å; A139-K143 PolarHBondContact O-N 3.25Å
140Q98.6Very high98.3Very high59 Ų5966.6 Ų66.628%0.27635%0.345SS..Hα-helixtrans-60.2-30.9172.4-69.8-69.6-18.300112.4A134 D136 A138 K143 R144A134-Q140 HydrophobicContact CB-CG 4.23Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 2.83Å; A138-Q140 PolarHBondContact O-N 2.84Å; Q140-K143 PolarHBondContact O-N 3.19Å; Q140-R144 WeakPolarHBondContact O-CG 3.44Å; Q140-R144 PolarHBondContact O-N 3.29Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.4Very high98.3Very high62 Ų6259.5 Ų59.532%0.31832%0.321SS..Hα-helixtrans-67.1-45.7175.5-56.9168.2000109.8Y83 A138 A139 R144 K145Y83-I141 HydrophobicContact CD1-CD1 4.1Å; Y83-I141 HydrophobicContact CE1-CD1 4.22Å; Y83-I141 HydrophobicContact CE1-CG2 3.97Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 4.1Å; Y83-I141 HydrophobicContact CG-CD1 4.28Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.47Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.47Å; A138-I141 PolarHBondContact O-N 2.73Å; A139-I141 PolarHBondContact O-N 3.47Å; I141-R144 PolarHBondContact O-N 3.34Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.14Å
142T98.4Very high98.4Very high17 Ų1758.5 Ų58.510%0.10432%0.315CS..Hα-helixtrans-61.6-45.3174.3-670000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.99Å; I123-T142 HydrophobicContact CD1-CG2 4.01Å; A139-T142 PolarHBondContact O-N 3.46Å; A139-T142 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 2.89Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 3.43Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.85Å; T142-W146 HydrophobicContact CG2-CE3 4.34Å; T142-W146 HydrophobicContact CG2-CG 4.18Å; T142-W146 HydrophobicContact CG2-CH2 4.45Å; T142-W146 HydrophobicContact CG2-CZ2 4.01Å; T142-W146 PolarHBondContact O-N 2.94Å
143K98.7Very high98.3Very high40 Ų4064.3 Ų64.317%0.17434%0.342CS..Hα-helixtrans-52.5-51.1177.5174.7171.5175.2172.80112I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.91Å; W132-K143 HydrophobicContact CB-CD 4.17Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 3.42Å; W132-K143 PolarHBondContact O-NZ 3.27Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.2Å; A139-K143 PolarHBondContact O-N 3.25Å; Q140-K143 PolarHBondContact O-N 3.19Å; K143-K145 VanDerWaalsContact C-N 3.31Å; K143-K145 PolarHBondContact O-N 3.42Å; K143-W146 PolarHBondContact O-N 3.42Å; K143-E147 WeakPolarHBondContact CE-OE1 3.22Å; K143-E147 HydrophobicContact CG-CG 4.33Å; K143-E147 IonicContact NZ-OE1 3.53Å; K143-E147 WeakPolarHBondContact O-CB 3.36Å; K143-E147 WeakPolarHBondContact O-CG 3.48Å; K143-E147 PolarHBondContact O-N 3.16Å
144R98.6Very high98.3Very high157 Ų15766.8 Ų66.859%0.59235%0.348SS*.Hα-helixtrans-59.7-40.5178.8-69.7171.8-170164.93.5112.5Q140 I141 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.44Å; Q140-R144 PolarHBondContact O-N 3.29Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; I141-R144 PolarHBondContact O-N 3.34Å; T142-R144 PolarHBondContact O-N 2.89Å; R144-A148 WeakPolarHBondContact O-CB 3.49Å; R144-A148 PolarHBondContact O-N 3.23Å
145K98.3Very high98.3Very high115 Ų11567.8 Ų67.850%0.535%0.35SS..Hα-helixtrans-64-44.7176.5-71178.3174.8-177.70111.4Y83 I141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.42Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.14Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 3.43Å; T142-K145 VanDerWaalsContact O-N 3.11Å; K143-K145 VanDerWaalsContact C-N 3.31Å; K143-K145 PolarHBondContact O-N 3.42Å; K145-A148 PolarHBondContact O-N 3.47Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.3Å
146W98.4Very high98.3Very high48 Ų4868.5 Ų68.518%0.18234%0.339CS..Hα-helixtrans-70.4-35.1-179.3-76.78.9000113.2H113 Y115 I123 W132 T142 K143 A149 H150 V151H113-W146 AromaticContact CE1-CH2 3.9Å; Y115-W146 AromaticContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CH2 3.84Å; Y115-W146 AromaticContact CE2-CH2 3.48Å; Y115-W146 HydrophobicContact CE2-CH2 3.48Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.48Å; Y115-W146 HydrophobicContact CE2-CZ2 4.21Å; Y115-W146 HydrophobicContact CE2-CZ3 4.45Å; I123-W146 HydrophobicContact CD1-CE3 3.97Å; I123-W146 HydrophobicContact CD1-CZ3 4.15Å; I123-W146 HydrophobicContact CG2-CH2 3.93Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å; W132-W146 AromaticContact CD2-CE3 3.81Å; W132-W146 HydrophobicContact CD2-CE3 3.81Å; W132-W146 HydrophobicContact CD2-CZ3 4.29Å; W132-W146 AromaticContact CE2-CE3 3.65Å; W132-W146 AromaticContact CE3-CE3 3.73Å; W132-W146 HydrophobicContact CE3-CE3 3.73Å; W132-W146 AromaticContact CE3-CZ3 3.73Å; W132-W146 HydrophobicContact CE3-CZ3 3.73Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CH2 4.44Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; T142-W146 HydrophobicContact CG2-CD2 3.85Å; T142-W146 HydrophobicContact CG2-CE3 4.34Å; T142-W146 HydrophobicContact CG2-CG 4.18Å; T142-W146 HydrophobicContact CG2-CH2 4.45Å; T142-W146 HydrophobicContact CG2-CZ2 4.01Å; T142-W146 PolarHBondContact O-N 2.94Å; K143-W146 PolarHBondContact O-N 3.42Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 2.96Å; W146-H150 PolarHBondContact O-N 3.1Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.31Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.07Å
147E98.5Very high98.3Very high88 Ų8869 Ų6941%0.41135%0.351SS..Hα-helixtrans-65-47.2171.9-73.7173.1161.400111K143 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.22Å; K143-E147 HydrophobicContact CG-CG 4.33Å; K143-E147 IonicContact NZ-OE1 3.53Å; K143-E147 WeakPolarHBondContact O-CB 3.36Å; K143-E147 WeakPolarHBondContact O-CG 3.48Å; K143-E147 PolarHBondContact O-N 3.16Å; E147-A149 PolarHBondContact O-N 2.94Å; E147-H150 PolarHBondContact O-N 3.05Å; E147-H150 VanDerWaalsContact O-N 3.14Å
148A98.4Very high98.3Very high80 Ų8064.9 Ų64.966%0.66133%0.328SS*.Hα-helixtrans-63.1-29.7177.100000113.3R144 K145R144-A148 WeakPolarHBondContact O-CB 3.49Å; R144-A148 PolarHBondContact O-N 3.23Å; K145-A148 PolarHBondContact O-N 3.47Å
149A98.2Very high98.3Very high56 Ų5664.5 Ų64.546%0.46333%0.325SS..THydrogen-bonded Turntrans-94.86.5178.200000113.7K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.3Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 2.96Å; E147-A149 PolarHBondContact O-N 2.94Å; A149-V151 HydrophobicContact CB-CG2 4Å; A149-V151 PolarHBondContact O-N 3.3Å; A149-V151 VanDerWaalsContact O-N 3.16Å
150H97.7Very high98.3Very high107 Ų10768.4 Ų68.450%0.49534%0.343SS..THydrogen-bonded Turntrans52.835179.9-63.3-93.2000114.1W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.1Å; E147-H150 PolarHBondContact O-N 3.05Å; E147-H150 VanDerWaalsContact O-N 3.14Å; H150-A152 PolarHBondContact O-N 3.49Å; H150-E153 HydrophobicContact CB-CG 4.48Å; H150-E153 IonicContact CE1-OE1 3.5Å; H150-E153 IonicContact CG-OE1 3.13Å; H150-E153 IonicContact ND1-OE1 2.71Å; H150-E153 PolarHBondContact ND1-OE1 3.48Å; H150-E153 PolarHBondContact O-N 3.1Å; H150-E153 VanDerWaalsContact O-N 3.1Å
151V98.4Very high98.3Very high22 Ų2266.6 Ų66.613%0.13334%0.34CS..Hα-helixtrans-61.1-33.1-175176.70000111.8W132 W146 A149 E153 Q154 Q155W132-V151 HydrophobicContact CZ2-CB 4.35Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.31Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.07Å; A149-V151 HydrophobicContact CB-CG2 4Å; A149-V151 PolarHBondContact O-N 3.3Å; A149-V151 VanDerWaalsContact O-N 3.16Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 2.05Å; V151-Q154 PolarHBondContact O-N 3.47Å; V151-Q155 HydrophobicContact CG1-CG 4.2Å; V151-Q155 WeakPolarHBondContact O-CG 3.44Å; V151-Q155 PolarHBondContact O-N 3.12Å
152A98.5Very high98.3Very high8 Ų867.7 Ų67.77%0.06635%0.35CS..Hα-helixtrans-59.6-35.5178.200000112.6L125 R130 W132 H150 Q155 R156L125-A152 HydrophobicContact CD1-CB 3.94Å; R130-A152 WeakPolarHBondContact O-CB 3.21Å; W132-A152 HydrophobicContact CZ2-CB 4.21Å; H150-A152 PolarHBondContact O-N 3.49Å; A152-Q155 PolarHBondContact O-N 2.88Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.31Å; A152-R156 PolarHBondContact O-N 2.87Å
153E98.1Very high98.3Very high123 Ų12366.9 Ų66.958%0.57535%0.345SS*.Hα-helixtrans-67.6-39.3179.7-64.5173.3-153.800111.5H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.48Å; H150-E153 IonicContact CE1-OE1 3.5Å; H150-E153 IonicContact CG-OE1 3.13Å; H150-E153 IonicContact ND1-OE1 2.71Å; H150-E153 PolarHBondContact ND1-OE1 3.48Å; H150-E153 PolarHBondContact O-N 3.1Å; H150-E153 VanDerWaalsContact O-N 3.1Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 2.05Å; E153-R156 PolarHBondContact O-N 3.27Å; E153-A157 WeakPolarHBondContact O-CB 3.46Å; E153-A157 PolarHBondContact O-N 3.19Å
154Q97.2Very high98.3Very high128 Ų12865.1 Ų65.160%0.59834%0.338SS*.Hα-helixtrans-65.7-45.4175.4-59.6177.325.700111.2V151 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.47Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.45Å; Q154-A157 PolarHBondContact O-N 2.91Å; Q154-Y158 PolarHBondContact O-N 2.82Å; Q154-Y158 VanDerWaalsContact O-N 3.12Å
155Q98.2Very high98.3Very high39 Ų3962.1 Ų62.118%0.18233%0.333CS..Hα-helixtrans-63.8-42.1177.4-63.7-51.8-3800111.3H113 L125 W132 V151 A152 A157 Y158 L159H113-Q155 PolarHBondContact CD2-OE1 3.24Å; L125-Q155 HydrophobicContact CD2-CB 4.02Å; W132-Q155 HydrophobicContact CH2-CG 4.38Å; V151-Q155 HydrophobicContact CG1-CG 4.2Å; V151-Q155 WeakPolarHBondContact O-CG 3.44Å; V151-Q155 PolarHBondContact O-N 3.12Å; A152-Q155 PolarHBondContact O-N 2.88Å; Q155-A157 PolarHBondContact O-N 2.9Å; Q155-Y158 PolarHBondContact O-N 2.86Å; Q155-L159 WeakPolarHBondContact O-CB 3.43Å; Q155-L159 WeakPolarHBondContact O-CG 3.15Å; Q155-L159 PolarHBondContact O-N 2.9Å
156R98.4Very high98.2Very high76 Ų7657.4 Ų57.429%0.28732%0.317SS..Hα-helixtrans-59.4-46.2175.5-176.5173.5-179.3-138.1-16.2112.1L129 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.03Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.31Å; A152-R156 PolarHBondContact O-N 2.87Å; E153-R156 PolarHBondContact O-N 3.27Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.45Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.88Å; R156-L159 PolarHBondContact O-N 2.94Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 IonicContact CZ-OE1 3.98Å; R156-E160 IonicContact CZ-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.8Å; R156-E160 PolarHBondContact NE-OE1 3.5Å; R156-E160 IonicContact NE-OE2 3.59Å; R156-E160 PolarHBondContact NE-OE2 2.93Å; R156-E160 IonicContact NH2-OE1 3.96Å; R156-E160 PolarHBondContact NH2-OE1 3.16Å; R156-E160 IonicContact NH2-OE2 3.87Å; R156-E160 PolarHBondContact NH2-OE2 3.02Å; R156-E160 WeakPolarHBondContact O-CB 3.33Å; R156-E160 PolarHBondContact O-N 3.23Å
157A98.4Very high98.2Very high67 Ų6755.1 Ų55.155%0.55431%0.308SS*.Hα-helixtrans-60.1-41.6178.300000112.3E153 Q154 Q155 G161E153-A157 WeakPolarHBondContact O-CB 3.46Å; E153-A157 PolarHBondContact O-N 3.19Å; Q154-A157 PolarHBondContact O-N 2.91Å; Q155-A157 PolarHBondContact O-N 2.9Å; A157-G161 PolarHBondContact O-N 3.34Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y98.3Very high98.2Very high62 Ų6256 Ų5624%0.24331%0.308CS..Iπ-helixtrans-65.3-48174.3174.1-93.8000112.1F98 Q154 Q155 R156 G161 T162 C163F98-Y158 HydrophobicContact CD2-CD1 4.49Å; F98-Y158 AromaticContact CD2-CE1 3.76Å; F98-Y158 HydrophobicContact CD2-CE1 3.76Å; F98-Y158 AromaticContact CE2-CE1 3.62Å; F98-Y158 HydrophobicContact CE2-CE1 3.62Å; F98-Y158 AromaticContact CE2-CZ 3.85Å; Q154-Y158 PolarHBondContact O-N 2.82Å; Q154-Y158 VanDerWaalsContact O-N 3.12Å; Q155-Y158 PolarHBondContact O-N 2.86Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.88Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 3.27Å; Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.71Å; Y158-T162 PolarHBondContact O-N 2.81Å; Y158-T162 VanDerWaalsContact O-N 3.1Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.11Å; Y158-C163 PolarHBondContact O-N 2.98Å
159L98.7Very high98.2Very high0 Ų058.2 Ų58.20%030%0.299CS..Iπ-helixtrans-68.7-40.3-174.1-70.3171000112.9G99 F108 L125 L129 Q155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.33Å; F108-L159 HydrophobicContact CE2-CB 4.38Å; F108-L159 WeakPolarHBondContact CE2-O 3.2Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å; L129-L159 HydrophobicContact CD2-CD1 3.99Å; Q155-L159 WeakPolarHBondContact O-CB 3.43Å; Q155-L159 WeakPolarHBondContact O-CG 3.15Å; Q155-L159 PolarHBondContact O-N 2.9Å; R156-L159 PolarHBondContact O-N 2.94Å; L159-V164 WeakPolarHBondContact O-CG2 3.41Å
160E98.4Very high98.2Very high82 Ų8256.2 Ų56.238%0.38328%0.28SS..Iπ-helixtrans-80.1-21.4177.9-68-179.4167.600112.6F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.34Å; F108-E160 HydrophobicContact CE1-CG 4.25Å; F108-E160 HydrophobicContact CZ-CG 4.34Å; L129-E160 HydrophobicContact CD1-CG 4.1Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 IonicContact CZ-OE1 3.98Å; R156-E160 IonicContact CZ-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.8Å; R156-E160 PolarHBondContact NE-OE1 3.5Å; R156-E160 IonicContact NE-OE2 3.59Å; R156-E160 PolarHBondContact NE-OE2 2.93Å; R156-E160 IonicContact NH2-OE1 3.96Å; R156-E160 PolarHBondContact NH2-OE1 3.16Å; R156-E160 IonicContact NH2-OE2 3.87Å; R156-E160 PolarHBondContact NH2-OE2 3.02Å; R156-E160 WeakPolarHBondContact O-CB 3.33Å; R156-E160 PolarHBondContact O-N 3.23Å
161G98.3Very high98.2Very high22 Ų2251.8 Ų51.823%0.22726%0.26CS..Iπ-helixtrans-111.1-93.7-177.400000112.9A157 Y158 C163 V164 D165A157-G161 PolarHBondContact O-N 3.34Å; A157-G161 VanDerWaalsContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.72Å; G161-C163 VanDerWaalsContact O-N 3.12Å; G161-V164 PolarHBondContact O-N 3.3Å; G161-D165 PolarHBondContact O-N 3.43Å
162T97.9Very high98.2Very high84 Ų8456.6 Ų56.652%0.51528%0.281SS..Iπ-helixtrans-51-40.8-171.9-52.70000113.8Y158 G166Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.71Å; Y158-T162 PolarHBondContact O-N 2.81Å; Y158-T162 VanDerWaalsContact O-N 3.1Å; T162-G166 PolarHBondContact O-N 3.04Å
163C98.6Very high98.1Very high0 Ų058.8 Ų58.80%029%0.292CS..Hα-helixtrans-64.1-48.2178.2-1740000111.6M4 C100 Y158 G161 G166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.33Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.41Å; C100-C163 PolarHBondContact N-SG 2.89Å; C100-C163 WeakPolarHBondContact SG-CB 3.06Å; C100-C163 PolarHBondContact SG-O 3.28Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.88Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.11Å; Y158-C163 PolarHBondContact O-N 2.98Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.72Å; G161-C163 VanDerWaalsContact O-N 3.12Å; C163-G166 PolarHBondContact O-N 2.93Å; C163-L167 WeakPolarHBondContact O-CB 3.26Å; C163-L167 PolarHBondContact O-N 3.35Å
164V98.6Very high98.1Very high4 Ų453.1 Ų53.12%0.02427%0.266CS..Hα-helixtrans-65.8-43.1-179.6172.50000111C100 V102 F108 L159 G161 L167 R168C100-V164 HydrophobicContact CB-CG2 4.41Å; V102-V164 HydrophobicContact CG1-CB 4.47Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; F108-V164 HydrophobicContact CB-CG2 4.09Å; F108-V164 HydrophobicContact CD2-CG2 3.69Å; F108-V164 HydrophobicContact CG-CG2 4.38Å; L159-V164 WeakPolarHBondContact O-CG2 3.41Å; G161-V164 PolarHBondContact O-N 3.3Å; V164-L167 PolarHBondContact O-N 3.18Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 2.94Å
165D98.3Very high98Very high94 Ų9452.1 Ų52.150%0.50326%0.26SS..Hα-helixtrans-65.9-42.7179.2-69.2-24.1000111.6G161 R168 R169G161-D165 PolarHBondContact O-N 3.43Å; D165-R168 PolarHBondContact O-N 3.25Å; D165-R168 IonicContact OD1-NH1 3.25Å; D165-R169 WeakPolarHBondContact O-CB 3.32Å; D165-R169 PolarHBondContact O-N 2.85Å
166G97.7Very high97.7Very high15 Ų1559 Ų5916%0.15529%0.292CS..Hα-helixtrans-60.3-49.1173.200000112T162 C163 R168 R169 Y170T162-G166 PolarHBondContact O-N 3.04Å; C163-G166 PolarHBondContact O-N 2.93Å; G166-R168 PolarHBondContact O-N 3.45Å; G166-R169 WeakPolarHBondContact O-CB 3.33Å; G166-R169 PolarHBondContact O-N 3.43Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.33Å; G166-Y170 PolarHBondContact O-N 2.93Å
167L98.6Very high97.5Very high0 Ų057.5 Ų57.50%029%0.291CS..Hα-helixtrans-59.2-45.1178.1175.953.6000111.7H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.45Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.28Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CB-CD1 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.56Å; V27-L167 HydrophobicContact CG2-CD1 4.18Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.27Å; C163-L167 WeakPolarHBondContact O-CB 3.26Å; C163-L167 PolarHBondContact O-N 3.35Å; V164-L167 PolarHBondContact O-N 3.18Å; L167-R169 PolarHBondContact O-N 3.07Å; L167-Y170 PolarHBondContact O-N 3.36Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.39Å; L167-L171 WeakPolarHBondContact O-CB 3.11Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 2.88Å
168R98Very high97.3Very high107 Ų10754.4 Ų54.440%0.40427%0.265SS..Hα-helixtrans-60.4-44.3176.6-74.2173.1-178168.3-1.4112.1G106 V164 D165 G166 Y170 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.82Å; G106-R168 PolarHBondContact O-NH2 2.91Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 2.94Å; D165-R168 PolarHBondContact O-N 3.25Å; D165-R168 IonicContact OD1-NH1 3.25Å; G166-R168 PolarHBondContact O-N 3.45Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 2.99Å; R168-L171 PolarHBondContact O-N 2.91Å; R168-E172 PolarHBondContact O-N 3.49Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R97.6Very high97.1Very high127 Ų12755.5 Ų55.548%0.47927%0.273SS..Hα-helixtrans-58.9-46.2175.4176.5-178.6175.7159.99111E54 D165 G166 L167 E172 N173E54-R169 VanDerWaalsContact CD-CZ 3.47Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.82Å; E54-R169 PolarHBondContact OE1-NE 2.89Å; E54-R169 IonicContact OE1-NH1 3.27Å; E54-R169 IonicContact OE1-NH2 3.27Å; E54-R169 PolarHBondContact OE1-NH2 3.18Å; E54-R169 IonicContact OE2-CZ 2.9Å; E54-R169 IonicContact OE2-NE 3.38Å; E54-R169 IonicContact OE2-NH1 3.58Å; E54-R169 IonicContact OE2-NH2 3.85Å; E54-R169 PolarHBondContact OE2-NH2 2.62Å; D165-R169 WeakPolarHBondContact O-CB 3.32Å; D165-R169 PolarHBondContact O-N 2.85Å; G166-R169 WeakPolarHBondContact O-CB 3.33Å; G166-R169 PolarHBondContact O-N 3.43Å; L167-R169 PolarHBondContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 3.21Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.41Å; R169-N173 PolarHBondContact O-OD1 2.87Å
170Y98.3Very high96.9Very high13 Ų1359.2 Ų59.25%0.05129%0.287CS..Hα-helixtrans-67.3-38-179.7-59.8-27000112.8M4 V27 F32 W50 I51 Y58 G166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.67Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 4.08Å; F32-Y170 HydrophobicContact CE2-CD2 4.35Å; F32-Y170 AromaticContact CE2-CE2 3.82Å; F32-Y170 HydrophobicContact CE2-CE2 3.82Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.97Å; F32-Y170 HydrophobicContact CZ-CE2 3.97Å; W50-Y170 HydrophobicContact CE3-CD1 4.35Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.41Å; W50-Y170 HydrophobicContact CH2-CG 4.08Å; W50-Y170 AromaticContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.55Å; W50-Y170 HydrophobicContact CZ3-CG 3.55Å; I51-Y170 HydrophobicContact CD1-CD1 3.83Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.12Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.33Å; G166-Y170 PolarHBondContact O-N 2.93Å; L167-Y170 PolarHBondContact O-N 3.36Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 2.99Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.04Å; Y170-N173 PolarHBondContact O-N 3.45Å; Y170-G174 WeakPolarHBondContact O-CA 3.43Å; Y170-G174 PolarHBondContact O-N 3.36Å; Y170-L178 WeakPolarHBondContact O-CD1 2.86Å
171L98Very high96.7Very high14 Ų1458 Ų587%0.07329%0.285CS..Hα-helixtrans-64.2-34.1175-71.8169.5000112.9H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.71Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.39Å; L167-L171 WeakPolarHBondContact O-CB 3.11Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 2.88Å; R168-L171 PolarHBondContact O-N 2.91Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.17Å; L171-K175 WeakPolarHBondContact O-CB 3.4Å; L171-K175 PolarHBondContact O-N 2.92Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; L171-Q179 PolarHBondContact O-NE2 3.12Å
172E97.4Very high96.7Very high123 Ų12359.2 Ų59.258%0.57529%0.286SS*.Hα-helixtrans-73.3-48.8173.9-172.359.2-153.400110.8R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.49Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 3.21Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.04Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.39Å; E172-K175 WeakPolarHBondContact O-CB 3.48Å; E172-K175 PolarHBondContact O-N 2.93Å
173N97.5Very high96.7Very high55 Ų5558.2 Ų58.229%0.29428%0.281SS..Hα-helixtrans-59.5-40.2179.3-78.11.7000113.2Q53 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 2.79Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.19Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.41Å; R169-N173 PolarHBondContact O-OD1 2.87Å; Y170-N173 PolarHBondContact O-N 3.45Å
174G96.9Very high96.7Very high4 Ų458.7 Ų58.74%0.04128%0.284CS..THydrogen-bonded Turntrans-10417.6-176.200000113.8Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.43Å; Y170-G174 PolarHBondContact O-N 3.36Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.39Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.1Å; G174-E176 VanDerWaalsContact O-N 3.12Å; G174-T177 CarbonylContact O-C 3.56Å; G174-T177 WeakPolarHBondContact O-CA 3.39Å; G174-T177 PolarHBondContact O-N 3.2Å; G174-T177 PolarHBondContact O-OG1 3.4Å; G174-L178 PolarHBondContact O-N 3.47Å
175K95.6Very high96.7Very high107 Ų10766.1 Ų66.147%0.46532%0.316SS..Hα-helixtrans-47.9-43.8-170.2-178.3171.2-174.2173.80114.5L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.17Å; L171-K175 WeakPolarHBondContact O-CB 3.4Å; L171-K175 PolarHBondContact O-N 2.92Å; E172-K175 WeakPolarHBondContact O-CB 3.48Å; E172-K175 PolarHBondContact O-N 2.93Å; K175-T177 PolarHBondContact O-N 3.43Å; K175-Q179 HydrophobicContact CG-CG 4.44Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.32Å; K175-Q179 VanDerWaalsContact O-N 3.16Å
176E92.9Very high96.7Very high182 Ų18263.4 Ų63.485%0.8530%0.303SS*.Hα-helixtrans-63.4-24.8179.9-62.4-174.7166.900113.6G174G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.1Å; G174-E176 VanDerWaalsContact O-N 3.12Å
177T92.9Very high96.7Very high45 Ų4566.7 Ų66.728%0.27631%0.314SS..Hα-helixtrans-106.3-40.4-178.154.40000113.4G174 K175 R180G174-T177 CarbonylContact O-C 3.56Å; G174-T177 WeakPolarHBondContact O-CA 3.39Å; G174-T177 PolarHBondContact O-N 3.2Å; G174-T177 PolarHBondContact O-OG1 3.4Å; K175-T177 PolarHBondContact O-N 3.43Å; T177-R180 WeakPolarHBondContact O-CG 3.42Å
178L94.9Very high96.6Very high3 Ų368.2 Ų68.22%0.01632%0.321CS..Hα-helixtrans-87.2-26.6-172.5-63.3173.8000112.8V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.06Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.03Å; V27-L178 HydrophobicContact CG1-CG 4.46Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.36Å; W50-L178 HydrophobicContact CH2-CD1 4.37Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.12Å; W50-L178 HydrophobicContact CZ2-CG 4.4Å; Y170-L178 WeakPolarHBondContact O-CD1 2.86Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; G174-L178 PolarHBondContact O-N 3.47Å
179Q93.6Very high96.6Very high85 Ų8564.7 Ų64.740%0.39731%0.312SS..SBendtrans-103.313.2176.4-55.5-179.332.400111.7L171 K175L171-Q179 PolarHBondContact O-NE2 3.12Å; K175-Q179 HydrophobicContact CG-CG 4.44Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.32Å; K175-Q179 VanDerWaalsContact O-N 3.16Å
180R94.3Very high96.6Very high78 Ų7861 Ų6129%0.29430%0.3SS..  trans-80.7152.3171.289.2-175.5179.1-150.6-7.4109.3T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.42Å; R180-D182 WeakPolarHBondContact CD-OD2 3.47Å; R180-D182 IonicContact CZ-OD2 2.68Å; R180-D182 IonicContact NE-OD2 3.31Å; R180-D182 PolarHBondContact NE-OD2 2.85Å; R180-D182 IonicContact NH2-OD2 2.68Å; R180-Y208 HydrophobicContact CG-CD1 4.11Å; R180-Y208 WeakPolarHBondContact O-CD1 3.46Å
181T95.8Very high96.5Very high55 Ų5564.2 Ų64.234%0.33732%0.315SS..  trans-133.9116.9169.1-48.10000108.6Y208 E263T181-Y208 WeakPolarHBondContact CA-O 3.48Å; T181-Y208 WeakPolarHBondContact CG2-O 3.49Å; T181-E263 HydrophobicContact CG2-CG 3.27Å; T181-E263 WeakPolarHBondContact CG2-OE1 3.26Å; T181-E263 PolarHBondContact OG1-OE1 3.21Å
182D97.8Very high96.4Very high49 Ų4968.3 Ų68.326%0.26234%0.343SS..BIsolated β-bridgetrans-99.8112.8-179-61-43.9000108.2R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.47Å; R180-D182 IonicContact CZ-OD2 2.68Å; R180-D182 IonicContact NE-OD2 3.31Å; R180-D182 PolarHBondContact NE-OD2 2.85Å; R180-D182 IonicContact NH2-OD2 2.68Å; D182-F207 WeakPolarHBondContact O-CA 3.49Å; D182-F207 WeakPolarHBondContact O-CB 3.04Å; D182-Y208 PolarHBondContact N-O 3.37Å; D182-Y208 PolarHBondContact O-N 2.89Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; D182-H262 PolarHBondContact O-CE1 3.45Å
183P98.3Very high96.3Very high63 Ų6367 Ų6741%0.40934%0.339SS..  trans-69147.7179.626.6-33000111.5K185 L265P183-K185 PolarHBondContact O-N 2.79Å; P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.44Å
184P98.6Very high96.2Very high9 Ų966.9 Ų66.96%0.05834%0.342CS..  trans-64.6133.1178.927.3-35.3000111.5T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.09Å; P184-T186 HydrophobicContact CG-CG2 4.24Å; P184-T186 PolarHBondContact O-N 2.9Å; P184-A204 HydrophobicContact CB-CB 3.81Å; P184-F207 HydrophobicContact CB-CB 3.9Å; P184-F207 HydrophobicContact CB-CD1 3.99Å; P184-F207 HydrophobicContact CB-CG 4.22Å; P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.01Å; P184-V260 HydrophobicContact CG-CG1 3.88Å; P184-H262 HydrophobicContact CG-CB 4.04Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.25Å
185K98.6Very high96Very high161 Ų16174 Ų7470%0.738%0.379SS*.EExtended strand (participates in β ladder)trans-78.9109.2163.1-65173.9-172.9168.20107.8P183 L205P183-K185 PolarHBondContact O-N 2.79Å; K185-L205 PolarHBondContact N-O 2.88Å; K185-L205 PolarHBondContact O-N 3.4Å
186T98.4Very high96Very high36 Ų3675.7 Ų75.722%0.22139%0.389CS..EExtended strand (participates in β ladder)trans-104.1138.9-174.7590000112.4P184 W203 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.09Å; P184-T186 HydrophobicContact CG-CG2 4.24Å; P184-T186 PolarHBondContact O-N 2.9Å; T186-W203 WeakPolarHBondContact CA-O 3.32Å; T186-V260 HydrophobicContact CG2-CB 4.35Å; T186-V260 HydrophobicContact CG2-CG1 4.11Å; T186-V260 HydrophobicContact CG2-CG2 3.99Å; T186-L269 HydrophobicContact CG2-CD1 4.18Å; T186-L271 HydrophobicContact CG2-CD1 4.14Å
187H96.8Very high96.2Very high84 Ų8471.3 Ų71.339%0.38937%0.368SS..EExtended strand (participates in β ladder)trans-151.6165.7169.767.9-77.4000110.1W203H187-W203 WeakPolarHBondContact CE1-CB 3.4Å; H187-W203 AromaticContact CE1-CD1 3.85Å; H187-W203 AromaticContact CE1-CG 3.57Å; H187-W203 PolarHBondContact N-O 3.25Å; H187-W203 AromaticContact NE2-CD1 3.47Å; H187-W203 AromaticContact NE2-CG 3.68Å; H187-W203 PolarHBondContact O-N 3.02Å
188M96.9Very high96.4Very high32 Ų3269.2 Ų69.216%0.15836%0.356CS..EExtended strand (participates in β ladder)trans-115.8142.7176.5-77.8179.747.100111.1L200 R201 C202 W216 L271 W273M188-L200 HydrophobicContact CE-CD1 4.33Å; M188-L200 HydrophobicContact CE-CD2 4.3Å; M188-R201 CarbonylContact C-O 3.54Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.4Å; M188-C202 HydrophobicContact CG-CB 4.48Å; M188-W216 HydrophobicContact CE-CH2 3.52Å; M188-W216 HydrophobicContact CE-CZ2 4.43Å; M188-W216 HydrophobicContact CE-CZ3 4.31Å; M188-W216 HydrophobicContact SD-CH2 3.95Å; M188-L271 HydrophobicContact CG-CB 4.42Å; M188-L271 HydrophobicContact SD-CB 3.83Å; M188-W273 VanDerWaalsContact CE-CA 3.48Å; M188-W273 HydrophobicContact CE-CB 3.5Å; M188-W273 VanDerWaalsContact CE-CB 3.5Å
189T97.5Very high96.5Very high34 Ų3470.1 Ų70.121%0.20936%0.361CS..EExtended strand (participates in β ladder)trans-119.3144.417066.70000110H191 R201T189-H191 WeakPolarHBondContact CB-NE2 3.24Å; T189-H191 PolarHBondContact OG1-NE2 2.86Å; T189-R201 PolarHBondContact N-O 2.98Å; T189-R201 PolarHBondContact O-N 3.34Å
190H97.5Very high96.8Very high50 Ų5066 Ų6623%0.23134%0.342CS..EExtended strand (participates in β ladder)trans-119.8126.1179.5170.1-91.9000108.8A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.41Å; H190-T199 WeakPolarHBondContact CA-O 3.5Å; H190-L200 HydrophobicContact CB-CD2 4.08Å; H190-E253 IonicContact NE2-OE1 3.75Å; H190-W273 HydrophobicContact CB-CD2 4.13Å; H190-W273 HydrophobicContact CB-CG 4.29Å; H190-W273 HydrophobicContact CB-CZ2 3.95Å; H190-W273 VanDerWaalsContact CB-NE1 3.34Å; H190-W273 AromaticContact CG-CE2 3.7Å; H190-W273 AromaticContact CG-CZ2 3.68Å; H190-W273 AromaticContact ND1-CZ2 3.77Å
191H96.7Very high97Very high79 Ų7964.8 Ų64.837%0.36634%0.337SS..EExtended strand (participates in β ladder)trans-129.6104.2-177.2-57.1-72000109.7T189 I193 A198 T199 R201T189-H191 WeakPolarHBondContact CB-NE2 3.24Å; T189-H191 PolarHBondContact OG1-NE2 2.86Å; H191-I193 PolarHBondContact O-N 2.97Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 WeakPolarHBondContact O-CA 3.28Å; H191-T199 PolarHBondContact N-O 2.89Å; H191-T199 PolarHBondContact O-N 3.39Å; H191-R201 PolarHBondContact CD2-NH1 3.11Å; H191-R201 PolarHBondContact NE2-NH1 2.87Å
192P96.1Very high97.1Very high100 Ų10062.2 Ų62.265%0.64932%0.321SS*.EExtended strand (participates in β ladder)trans-57.3131.1172.7-22.232.4000110.9
193I95.3Very high97.1Very high96 Ų9662 Ų6249%0.49232%0.317SS..  trans-101.6-41.9175.2-57.7166.1000109.6H191 E197 T199 V247H191-I193 PolarHBondContact O-N 2.97Å; I193-E197 PolarHBondContact N-O 3.16Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.42Å; I193-V247 HydrophobicContact CD1-CG1 4.01Å; I193-V247 HydrophobicContact CD1-CG2 4.04Å
194S95Very high97.2Very high52 Ų5259 Ų5936%0.36430%0.298SS..SBendtrans-148.6-178.2177.771.90000110.4H196 E197S194-H196 PolarHBondContact O-N 3.17Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.43Å; S194-E197 PolarHBondContact N-O 3.34Å; S194-E197 VanDerWaalsContact N-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.05Å
195D92.9Very high97.2Very high154 Ų15461.3 Ų61.382%0.82431%0.309SS*.SBendtrans-65.3-9.7172.6-65.1-20.5000113.4
196H95.1Very high97.2Very high142 Ų14254.8 Ų54.866%0.65729%0.287SS*.SBendtrans-116.8-15.7-175.2-55.9-43.1000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 3.17Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.43Å; H196-P249 CarbonylContact O-C 3.6Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.22Å; H196-S250 VanDerWaalsContact C-OG 3.23Å; H196-S250 PolarHBondContact O-N 2.73Å; H196-S250 PolarHBondContact O-OG 2.85Å
197E96.6Very high97.2Very high91 Ų9153 Ų5343%0.42528%0.277SS..EExtended strand (participates in β ladder)trans-144.2146.2-170.3-67.3-178.8160.700112.6I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 3.16Å; S194-E197 PolarHBondContact N-O 3.34Å; S194-E197 VanDerWaalsContact N-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.05Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; E197-V248 VanDerWaalsContact CA-O 3.32Å; E197-V248 WeakPolarHBondContact CA-O 3.45Å; E197-S250 PolarHBondContact N-OG 3.07Å
198A97.6Very high97.2Very high1 Ų149.3 Ų49.31%0.00826%0.259CS..EExtended strand (participates in β ladder)trans-136.4153.7171.100000111H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.41Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 WeakPolarHBondContact O-CA 3.28Å; A198-V247 WeakPolarHBondContact O-CA 3.05Å; A198-V248 PolarHBondContact N-O 2.62Å; A198-V248 PolarHBondContact O-N 2.64Å
199T98.3Very high97.3Very high21 Ų2148.6 Ų48.613%0.12926%0.257CS..EExtended strand (participates in β ladder)trans-90.1123.7168.1-530000109.6H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.5Å; H191-T199 PolarHBondContact N-O 2.89Å; H191-T199 PolarHBondContact O-N 3.39Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.42Å; T199-A245 HydrophobicContact CG2-CB 3.85Å; T199-V246 WeakPolarHBondContact CA-O 3.41Å
200L98.4Very high97.3Very high0 Ų047.9 Ų47.90%025%0.254CS..EExtended strand (participates in β ladder)trans-94.4124.6162.1-65.1-178.3000108.8M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CD1 4.33Å; M188-L200 HydrophobicContact CE-CD2 4.3Å; H190-L200 HydrophobicContact CB-CD2 4.08Å; L200-W216 HydrophobicContact CB-CH2 3.67Å; L200-W216 HydrophobicContact CB-CZ2 3.84Å; L200-W216 HydrophobicContact CB-CZ3 4.49Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.27Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.41Å; L200-V246 HydrophobicContact CB-CG2 4.23Å; L200-V246 PolarHBondContact N-O 3.08Å; L200-V246 PolarHBondContact O-N 3.16Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.21Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; L200-W273 HydrophobicContact CD2-CB 4Å; L200-W273 HydrophobicContact CD2-CD2 4.47Å; L200-W273 HydrophobicContact CD2-CG 4.07Å
201R98.6Very high97.3Very high52 Ų5252.3 Ų52.320%0.19628%0.275CS..EExtended strand (participates in β ladder)trans-119.4122.9176.2-175.3178.4-65.5114.50.7110.3M188 T189 H191 W203 W243 A245M188-R201 CarbonylContact C-O 3.54Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.4Å; T189-R201 PolarHBondContact N-O 2.98Å; T189-R201 PolarHBondContact O-N 3.34Å; H191-R201 PolarHBondContact CD2-NH1 3.11Å; H191-R201 PolarHBondContact NE2-NH1 2.87Å; R201-W203 VanDerWaalsContact CD-CZ2 3.4Å; R201-W203 VanDerWaalsContact CD-NE1 3.32Å; R201-W203 HydrophobicContact CG-CZ2 4.46Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.94Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A245 HydrophobicContact CB-CB 4.09Å; R201-A245 HydrophobicContact CG-CB 4.16Å
202C98.6Very high97.4Very high0 Ų049.1 Ų49.10%026%0.261CS..EExtended strand (participates in β ladder)trans-96.1122.3174.7-1750000109.5M188 W216 W243 A244 C258M188-C202 HydrophobicContact CG-CB 4.48Å; C202-W216 HydrophobicContact CB-CZ2 3.71Å; C202-W243 CarbonylContact O-C 3.5Å; C202-W243 WeakPolarHBondContact O-CA 3.47Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.15Å; C202-A244 PolarHBondContact N-O 3.22Å; C202-A244 PolarHBondContact O-N 2.84Å; C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.41Å; C202-C258 WeakPolarHBondContact SG-CB 3.16Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.11Å
203W98.6Very high97.5Very high46 Ų4647 Ų4717%0.17425%0.246CC..EExtended strand (participates in β ladder)trans-104.8142.5-179.7-71.190.3000111.1T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.32Å; H187-W203 WeakPolarHBondContact CE1-CB 3.4Å; H187-W203 AromaticContact CE1-CD1 3.85Å; H187-W203 AromaticContact CE1-CG 3.57Å; H187-W203 PolarHBondContact N-O 3.25Å; H187-W203 AromaticContact NE2-CD1 3.47Å; H187-W203 AromaticContact NE2-CG 3.68Å; H187-W203 PolarHBondContact O-N 3.02Å; R201-W203 VanDerWaalsContact CD-CZ2 3.4Å; R201-W203 VanDerWaalsContact CD-NE1 3.32Å; R201-W203 HydrophobicContact CG-CZ2 4.46Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.44Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.19Å; W203-W243 HydrophobicContact CG-CB 4.36Å; W203-W243 AromaticContact CH2-CD1 3.51Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.41Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.07Å
204A98.8Very high97.7Very high0 Ų042.8 Ų42.80%022%0.224CC..EExtended strand (participates in β ladder)trans-125.4123162.800000108P184 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.81Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.29Å; A204-I212 HydrophobicContact CB-CD1 3.6Å; A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.13Å; A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.48Å; A204-K242 PolarHBondContact N-O 3.11Å; A204-K242 PolarHBondContact O-N 2.86Å; A204-K242 VanDerWaalsContact O-O 3.11Å
205L98.7Very high97.9Very high56 Ų5642.1 Ų42.129%0.29322%0.218SC..EExtended strand (participates in β ladder)trans-130.2149.1-175.6-59.3178.5000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.88Å; K185-L205 PolarHBondContact O-N 3.4Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.31Å; L205-Q241 HydrophobicContact CD2-CB 3.54Å
206G98.3Very high98.1Very high24 Ų2434.9 Ų34.925%0.24718%0.18CC..EExtended strand (participates in β ladder)trans68.631.1168.100000113.8F240G206-F240 PolarHBondContact N-O 3.26Å
207F98.6Very high98.3Very high0 Ų030.1 Ų30.10%016%0.158CC..EExtended strand (participates in β ladder)trans-101.3153.4-179.960.1-89.4000112.4D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.49Å; D182-F207 WeakPolarHBondContact O-CB 3.04Å; P184-F207 HydrophobicContact CB-CB 3.9Å; P184-F207 HydrophobicContact CB-CD1 3.99Å; P184-F207 HydrophobicContact CB-CG 4.22Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.29Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.31Å; F207-P209 WeakPolarHBondContact CD2-O 3.49Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 4Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.97Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.89Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.87Å; F207-T239 CarbonylContact O-C 3.57Å; F207-T239 WeakPolarHBondContact O-CA 3.18Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.39Å; F207-F240 HydrophobicContact CD2-CB 3.9Å; F207-F240 HydrophobicContact CE1-CB 4.21Å; F207-F240 WeakPolarHBondContact CE1-O 3.25Å; F207-F240 HydrophobicContact CE2-CB 3.44Å; F207-F240 VanDerWaalsContact CE2-CB 3.44Å; F207-F240 HydrophobicContact CE2-CG 4.42Å; F207-F240 HydrophobicContact CG-CB 4.43Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.31Å; F207-F240 PolarHBondContact O-N 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.8Å
208Y98.3Very high98.3Very high5 Ų529.1 Ų29.12%0.0215%0.15CC..BIsolated β-bridgetrans-150.6135.3173.1178.9-85.3000108.4D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.84Å; T30-Y208 PolarHBondContact OG1-OH 2.94Å; T30-Y208 VanDerWaalsContact OG1-OH 3.07Å; R180-Y208 HydrophobicContact CG-CD1 4.11Å; R180-Y208 WeakPolarHBondContact O-CD1 3.46Å; T181-Y208 WeakPolarHBondContact CA-O 3.48Å; T181-Y208 WeakPolarHBondContact CG2-O 3.49Å; D182-Y208 PolarHBondContact N-O 3.37Å; D182-Y208 PolarHBondContact O-N 2.89Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; Y208-G238 WeakPolarHBondContact CD2-O 3.36Å; Y208-F240 HydrophobicContact CD2-CD2 4.49Å; Y208-F240 HydrophobicContact CD2-CE2 4.03Å; Y208-F240 HydrophobicContact CE2-CE2 4.49Å; Y208-H262 PolarHBondContact O-CE1 2.98Å
209P97.8Very high98.3Very high18 Ų1833.9 Ų33.912%0.11718%0.175CC..SBendcis-72.8-177.92.630.6-36.7000113.9D29 F207 E211 H262 E263D29-P209 VanDerWaalsContact OD2-CB 3.22Å; D29-P209 WeakPolarHBondContact OD2-CB 3.46Å; F207-P209 WeakPolarHBondContact CD2-O 3.49Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 2.78Å; P209-H262 PolarHBondContact O-NE2 2.71Å; P209-E263 WeakPolarHBondContact CD-OE1 3.43Å; P209-E263 HydrophobicContact CG-CG 4.35Å; P209-E263 WeakPolarHBondContact CG-OE1 3.4Å
210A98.1Very high98.1Very high18 Ų1835.2 Ų35.215%0.14919%0.193CC..SBendtrans-70.4-22.6-175.500000114D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.42Å; D29-A210 PolarHBondContact OD2-N 3.12Å; A210-I212 PolarHBondContact O-N 3.15Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; A210-F240 HydrophobicContact CB-CD1 3.78Å; A210-F240 HydrophobicContact CB-CD2 3.75Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.3Very high98.1Very high144 Ų14442.1 Ų42.167%0.67323%0.225SC*.  trans-68.1116.8-178-172.757.9-142.800110.7P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 2.78Å; E211-H262 PolarHBondContact O-CD2 3Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å
212I98.6Very high98Very high11 Ų1144.1 Ų44.16%0.05624%0.24CC..  trans-152.1143.4-178.4-163.3171.6000109.7P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.01Å; A204-I212 HydrophobicContact CB-CD1 3.6Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 4Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.97Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.89Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; A210-I212 PolarHBondContact O-N 3.15Å; I212-L214 HydrophobicContact CB-CD1 4.44Å; I212-L214 HydrophobicContact CD1-CD1 3.63Å; I212-L214 HydrophobicContact CG1-CD1 3.62Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.36Å; I212-H262 HydrophobicContact CD1-CB 4.4Å; I212-H262 HydrophobicContact CG1-CB 4.15Å
213T98.5Very high97.9Very high56 Ų5645.5 Ų45.534%0.34425%0.246SC..EExtended strand (participates in β ladder)trans-113.8123.2173.1-61.40000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.95Å; T213-V260 WeakPolarHBondContact O-CA 3.23Å; T213-Q261 PolarHBondContact N-O 3.37Å; T213-Q261 PolarHBondContact O-N 2.68Å
214L98.4Very high97.8Very high7 Ų748.5 Ų48.54%0.03727%0.27CS..EExtended strand (participates in β ladder)trans-117.9120171.6-85.462.4000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.13Å; I212-L214 HydrophobicContact CB-CD1 4.44Å; I212-L214 HydrophobicContact CD1-CD1 3.63Å; I212-L214 HydrophobicContact CG1-CD1 3.62Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; L214-L229 HydrophobicContact CB-CD1 4.26Å; L214-K242 HydrophobicContact CD1-CD 4.26Å; L214-K242 HydrophobicContact CD2-CB 4.31Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L214-A244 HydrophobicContact CB-CB 3.99Å; L214-A244 HydrophobicContact CD2-CB 4.32Å; L214-H259 WeakPolarHBondContact CA-O 3.45Å; L214-V260 HydrophobicContact CD1-CG1 4.14Å; L214-V260 HydrophobicContact CG-CG2 4.38Å
215T98.3Very high97.6Very high39 Ų3957.7 Ų57.724%0.23931%0.313CS..EExtended strand (participates in β ladder)trans-130.4148.7176.156.90000111.5T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.95Å; T215-C258 CarbonylContact O-C 3.44Å; T215-C258 WeakPolarHBondContact O-CA 3.48Å; T215-H259 PolarHBondContact N-O 3.19Å; T215-H259 PolarHBondContact O-N 3.49Å
216W98.4Very high97.4Very high2 Ų260.3 Ų60.31%0.00833%0.327CS..EExtended strand (participates in β ladder)trans-103.8137170.3-83104.3000110.1M188 L200 C202 D222 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.52Å; M188-W216 HydrophobicContact CE-CZ2 4.43Å; M188-W216 HydrophobicContact CE-CZ3 4.31Å; M188-W216 HydrophobicContact SD-CH2 3.95Å; L200-W216 HydrophobicContact CB-CH2 3.67Å; L200-W216 HydrophobicContact CB-CZ2 3.84Å; L200-W216 HydrophobicContact CB-CZ3 4.49Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.27Å; C202-W216 HydrophobicContact CB-CZ2 3.71Å; W216-D222 WeakPolarHBondContact O-CA 3.4Å; W216-Q223 HydrophobicContact CB-CB 4.26Å; W216-Q223 PolarHBondContact O-N 3.23Å; W216-A244 VanDerWaalsContact NE1-C 3.35Å; W216-A244 PolarHBondContact NE1-O 3.37Å; W216-V246 HydrophobicContact CB-CG1 3.71Å; W216-V246 HydrophobicContact CD2-CG1 4.3Å; W216-V246 HydrophobicContact CD2-CG2 3.64Å; W216-V246 HydrophobicContact CE3-CG2 3.97Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.63Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CZ2-CG2 4.24Å; W216-V246 HydrophobicContact CZ3-CG2 4.41Å; W216-T257 WeakPolarHBondContact CA-O 3.41Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4.03Å; W216-C258 HydrophobicContact CZ2-CB 4.05Å; W216-C258 HydrophobicContact CZ3-CB 4.08Å
217Q98.4Very high97.4Very high42 Ų4260.4 Ų60.420%0.19632%0.323CS..EExtended strand (participates in β ladder)trans-121.2144.2170.9-69.6-174.7-8.800110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.29Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.16Å; Q217-D222 PolarHBondContact NE2-OD1 2.86Å; Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.45Å; Q217-T257 PolarHBondContact N-O 3.1Å; Q217-T257 PolarHBondContact O-N 2.9Å; Q217-H259 PolarHBondContact OE1-CE1 3.34Å; Q217-H259 PolarHBondContact OE1-NE2 3.29Å
218R98Very high97.3Very high70 Ų7065.8 Ų65.826%0.26435%0.348SS..EExtended strand (participates in β ladder)trans-116.1119.1167.8-176.2-172.5-176.7176.4-2.2107.9G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 2.94Å; R218-E221 PolarHBondContact N-O 3.16Å; R218-E221 PolarHBondContact O-N 3.04Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-E252 IonicContact CZ-OE2 3.14Å; R218-E252 IonicContact NE-OE2 3.31Å; R218-E252 IonicContact NH2-OE1 2.62Å; R218-E252 IonicContact NH2-OE2 2.87Å; R218-E252 PolarHBondContact NH2-OE2 3.34Å; R218-R255 WeakPolarHBondContact CA-O 3.24Å; R218-R255 HydrophobicContact CG-CB 4.38Å; R218-Y256 HydrophobicContact CB-CD1 4.02Å; R218-Y256 HydrophobicContact CB-CE1 3.79Å; R218-Y256 WeakPolarHBondContact CD-OH 3.34Å; R218-Y256 HydrophobicContact CG-CD1 4.36Å; R218-Y256 HydrophobicContact CG-CE1 3.93Å; R218-Y256 HydrophobicContact CG-CE2 4.16Å; R218-Y256 PolarHBondContact NE-OH 2.71Å
219D96.7Very high97.3Very high101 Ų10169.9 Ų69.954%0.5437%0.37SS..THydrogen-bonded Turntrans51.228.3-175.1-52.9-50.5000114.1R255D219-R255 PolarHBondContact N-O 2.82Å; D219-R255 WeakPolarHBondContact OD1-CB 3.49Å; D219-R255 IonicContact OD1-NE 3.56Å; D219-R255 PolarHBondContact OD1-NE 3.19Å; D219-R255 IonicContact OD2-CZ 3.97Å; D219-R255 IonicContact OD2-NE 3.28Å; D219-R255 PolarHBondContact OD2-NE 2.8Å; D219-R255 IonicContact OD2-NH2 3.3Å; D219-R255 PolarHBondContact OD2-NH2 2.68Å
220G94.1Very high97.3Very high48 Ų4870.6 Ų70.650%0.49537%0.374SS..THydrogen-bonded Turntrans92.2-1.4-17800000115.6R218R218-G220 PolarHBondContact O-N 2.94Å
221E97.4Very high97.3Very high145 Ų14577.9 Ų77.968%0.67841%0.405SS*.EExtended strand (participates in β ladder)trans-99.6129.2177.6-63.2-172.5173.300112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.29Å; R218-E221 PolarHBondContact N-O 3.16Å; R218-E221 PolarHBondContact O-N 3.04Å; E221-Q223 PolarHBondContact O-NE2 3.24Å
222D97.3Very high97.3Very high95 Ų9573.2 Ų73.251%0.50839%0.386SS..EExtended strand (participates in β ladder)trans-62.6133-178.8-71.2-20.5000112.4W216 Q217W216-D222 WeakPolarHBondContact O-CA 3.4Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.16Å; Q217-D222 PolarHBondContact NE2-OD1 2.86Å
223Q97.3Very high97.3Very high28 Ų2877.3 Ų77.313%0.13140%0.401CS..  trans-102.341-177.4-57.9-60-70.800112W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.26Å; W216-Q223 PolarHBondContact O-N 3.23Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 3.24Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.48Å; Q223-D226 PolarHBondContact O-N 2.9Å; Q223-T227 WeakPolarHBondContact O-CB 3.32Å; Q223-T227 PolarHBondContact O-N 3.28Å; Q223-T227 PolarHBondContact O-OG1 2.91Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; Q223-Y256 HydrophobicContact CG-CE1 4.49Å
224T94.8Very high97.3Very high109 Ų10979.1 Ų79.167%0.66941%0.413SS*.THydrogen-bonded Turntrans-59.4-35.8-169.7-49.70000114
225Q95.4Very high97.3Very high193 Ų19381.1 Ų81.190%0.90243%0.431SS*.THydrogen-bonded Turntrans-75.9-30.1-179.3-66.5-173.7-5.300112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.48Å
226D94.4Very high97.1Very high112 Ų11283 Ų8360%0.59946%0.458SS*.THydrogen-bonded Turntrans-96.4-3.1-176.7-55.5-58.4000112.7Q223Q223-D226 PolarHBondContact O-N 2.9Å
227T97.6Very high97Very high26 Ų2688.1 Ų88.116%0.1649%0.485CS..  trans-88.5119.1179-62.30000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.32Å; Q223-T227 PolarHBondContact O-N 3.28Å; Q223-T227 PolarHBondContact O-OG1 2.91Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 3.49Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 WeakPolarHBondContact CA-O 3.43Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.35Å
228E98.1Very high96.7Very high112 Ų11288 Ų8852%0.52350%0.496SS..EExtended strand (participates in β ladder)trans-76110.2162.5-172.5-174.8-171.800108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.16Å; E228-W243 HydrophobicContact CG-CH2 3.83Å; E228-W243 HydrophobicContact CG-CZ3 3.81Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.15Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.25Å; E228-A244 CarbonylContact O-C 3.56Å; E228-A244 WeakPolarHBondContact O-CA 3.49Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 2.68Å; E228-A245 PolarHBondContact O-N 3.1Å
229L98Very high96.7Very high91 Ų9185.4 Ų85.448%0.47649%0.488SS..EExtended strand (participates in β ladder)trans-116.9119.7-179.4-17368.7000110.1L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.26Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 3.49Å; L229-K242 HydrophobicContact CD1-CD 4.46Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
230V97.9Very high96.8Very high34 Ų3481.9 Ų81.921%0.20647%0.468CS..PPolyproline II helixtrans-82.9153.6174.8-65.70000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 WeakPolarHBondContact O-CE 3.32Å; V230-K242 PolarHBondContact O-NZ 3.39Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.8Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.38Å; V230-W243 PolarHBondContact N-O 3.45Å
231E97.9Very high97.1Very high170 Ų17081.7 Ų81.779%0.79445%0.454SS*.PPolyproline II helixtrans-56.1146.5166.6-68.1-174.7172.600111R233E231-R233 PolarHBondContact O-N 3.01Å
232T98.6Very high97.1Very high46 Ų4675.8 Ų75.828%0.28243%0.426SS..PPolyproline II helixtrans-66.7129.2172.3-57.30000108.1F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.87Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; 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 3.49Å; T232-K242 PolarHBondContact OG1-NZ 2.98Å; T232-K242 VanDerWaalsContact OG1-NZ 3.13Å
233R98.4Very high97.2Very high97 Ų9772.4 Ų72.437%0.36641%0.406SS..EExtended strand (participates in β ladder)trans-127.8145.6-173.768.5-169.2-177.6-1691.6111.3E231 F240 Q241E231-R233 PolarHBondContact O-N 3.01Å; R233-F240 WeakPolarHBondContact O-CA 3.31Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 3.37Å; R233-Q241 WeakPolarHBondContact O-CG 3.32Å; R233-Q241 PolarHBondContact O-N 3.17Å
234P98Very high97.2Very high94 Ų9471.1 Ų71.161%0.6140%0.4SS*.EExtended strand (participates in β ladder)trans-69.3146.1179.228.9-34.9000111.3F240P234-F240 HydrophobicContact CB-CE1 4.37Å
235A97.6Very high97.4Very high50 Ų5066 Ų6641%0.41337%0.369SS..  trans-88.8-17.7172.300000112.9D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.44Å; A235-T239 PolarHBondContact N-O 3.02Å
236G95.4Very high97.6Very high77 Ų7757 Ų5779%0.79433%0.327SS*.SBendtrans96.1-6.3179.200000114.8
237D94.8Very high97.7Very high110 Ų11055.3 Ų55.359%0.58832%0.321SS*.SBendtrans-106.614.1177.261.41.2000113A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.44Å; D237-T239 WeakPolarHBondContact OD1-CB 3.4Å; D237-T239 PolarHBondContact OD1-N 3.47Å; D237-T239 PolarHBondContact OD1-OG1 3.48Å
238G94Very high97.7Very high40 Ų4054.1 Ų54.141%0.41231%0.313SS..SBendtrans85.54.5-173.700000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.36Å
239T98Very high97.7Very high16 Ų1650.9 Ų50.910%0.09830%0.302CS..  trans-109.2172.8172.173.60000112.4F207 A235 D237F207-T239 CarbonylContact O-C 3.57Å; F207-T239 WeakPolarHBondContact O-CA 3.18Å; A235-T239 PolarHBondContact N-O 3.02Å; D237-T239 WeakPolarHBondContact OD1-CB 3.4Å; D237-T239 PolarHBondContact OD1-N 3.47Å; D237-T239 PolarHBondContact OD1-OG1 3.48Å
240F98.7Very high97.6Very high27 Ų2749.3 Ų49.312%0.11830%0.299CS..EExtended strand (participates in β ladder)trans-120.5162.5-177.9-64-86.1000112.2D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.76Å; G206-F240 PolarHBondContact N-O 3.26Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.39Å; F207-F240 HydrophobicContact CD2-CB 3.9Å; F207-F240 HydrophobicContact CE1-CB 4.21Å; F207-F240 WeakPolarHBondContact CE1-O 3.25Å; F207-F240 HydrophobicContact CE2-CB 3.44Å; F207-F240 VanDerWaalsContact CE2-CB 3.44Å; F207-F240 HydrophobicContact CE2-CG 4.42Å; F207-F240 HydrophobicContact CG-CB 4.43Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.31Å; F207-F240 PolarHBondContact O-N 3.12Å; Y208-F240 HydrophobicContact CD2-CD2 4.49Å; Y208-F240 HydrophobicContact CD2-CE2 4.03Å; Y208-F240 HydrophobicContact CE2-CE2 4.49Å; A210-F240 HydrophobicContact CB-CD1 3.78Å; A210-F240 HydrophobicContact CB-CD2 3.75Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; 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 3.31Å; P234-F240 HydrophobicContact CB-CE1 4.37Å
241Q98.6Very high97.4Very high43 Ų4350.9 Ų50.920%0.20132%0.322CS..EExtended strand (participates in β ladder)trans-140.1146.8173.844.6167.1-21.700110.4A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.48Å; L205-Q241 HydrophobicContact CD2-CB 3.54Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 3.37Å; R233-Q241 WeakPolarHBondContact O-CG 3.32Å; R233-Q241 PolarHBondContact O-N 3.17Å
242K98.8Very high97.4Very high22 Ų2245.3 Ų45.310%0.09630%0.296CS..EExtended strand (participates in β ladder)trans-151.1154.3176.8-162-177-170.9690109.1A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.11Å; A204-K242 PolarHBondContact O-N 2.86Å; A204-K242 VanDerWaalsContact O-O 3.11Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; L214-K242 HydrophobicContact CD1-CD 4.26Å; L214-K242 HydrophobicContact CD2-CB 4.31Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L229-K242 HydrophobicContact CD1-CD 4.46Å; V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 WeakPolarHBondContact O-CE 3.32Å; V230-K242 PolarHBondContact O-NZ 3.39Å; T232-K242 WeakPolarHBondContact OG1-CD 3.49Å; T232-K242 PolarHBondContact OG1-NZ 2.98Å; T232-K242 VanDerWaalsContact OG1-NZ 3.13Å
243W98.6Very high97.3Very high24 Ų2444.1 Ų44.19%0.09129%0.287CS..EExtended strand (participates in β ladder)trans-142.7156.1167.959.7-98.3000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.94Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.5Å; C202-W243 WeakPolarHBondContact O-CA 3.47Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.15Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.44Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.19Å; W203-W243 HydrophobicContact CG-CB 4.36Å; W203-W243 AromaticContact CH2-CD1 3.51Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.41Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.07Å; E228-W243 HydrophobicContact CB-CZ3 4.16Å; E228-W243 HydrophobicContact CG-CH2 3.83Å; E228-W243 HydrophobicContact CG-CZ3 3.81Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.15Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.25Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.8Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.38Å; V230-W243 PolarHBondContact N-O 3.45Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
244A98.6Very high97.3Very high0 Ų044.6 Ų44.60%029%0.294CS..EExtended strand (participates in β ladder)trans-129.1133.4173.600000108.5C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 3.22Å; C202-A244 PolarHBondContact O-N 2.84Å; L214-A244 HydrophobicContact CB-CB 3.99Å; L214-A244 HydrophobicContact CD2-CB 4.32Å; W216-A244 VanDerWaalsContact NE1-C 3.35Å; W216-A244 PolarHBondContact NE1-O 3.37Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; E228-A244 CarbonylContact O-C 3.56Å; E228-A244 WeakPolarHBondContact O-CA 3.49Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
245A98.4Very high97.2Very high2 Ų244.8 Ų44.82%0.01728%0.282CS..EExtended strand (participates in β ladder)trans-128.2147.2-179.600000112.3T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.85Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.41Å; R201-A245 HydrophobicContact CB-CB 4.09Å; R201-A245 HydrophobicContact CG-CB 4.16Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 WeakPolarHBondContact CA-O 3.43Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 2.68Å; E228-A245 PolarHBondContact O-N 3.1Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
246V98.3Very high97.3Very high5 Ų542.8 Ų42.83%0.0326%0.264CS..EExtended strand (participates in β ladder)trans-131.7145.8172.8-72.70000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.41Å; L200-V246 HydrophobicContact CB-CG2 4.23Å; L200-V246 PolarHBondContact N-O 3.08Å; L200-V246 PolarHBondContact O-N 3.16Å; W216-V246 HydrophobicContact CB-CG1 3.71Å; W216-V246 HydrophobicContact CD2-CG1 4.3Å; W216-V246 HydrophobicContact CD2-CG2 3.64Å; W216-V246 HydrophobicContact CE3-CG2 3.97Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.63Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CZ2-CG2 4.24Å; W216-V246 HydrophobicContact CZ3-CG2 4.41Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.35Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V246-Y256 HydrophobicContact CG2-CD1 4.08Å
247V98.2Very high97.4Very high76 Ų7639.4 Ų39.446%0.46123%0.228SC..EExtended strand (participates in β ladder)trans-87.4127.6168-179.50000107.6I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 4.01Å; I193-V247 HydrophobicContact CD1-CG2 4.04Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; A198-V247 WeakPolarHBondContact O-CA 3.05Å
248V97.6Very high97.6Very high0 Ų034.2 Ų34.20%020%0.2CC..EExtended strand (participates in β ladder)trans-125.8145.2-175.7-530000110.5E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.32Å; E197-V248 WeakPolarHBondContact CA-O 3.45Å; A198-V248 PolarHBondContact N-O 2.62Å; A198-V248 PolarHBondContact O-N 2.64Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.21Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.68Å; V248-Y256 HydrophobicContact CG1-CD1 3.77Å; V248-Y256 HydrophobicContact CG1-CD2 3.59Å; V248-Y256 HydrophobicContact CG1-CE1 3.69Å; V248-Y256 HydrophobicContact CG1-CE2 3.52Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å
249P97.5Very high97.8Very high45 Ų4533.9 Ų33.929%0.29219%0.188SC..EExtended strand (participates in β ladder)trans-63.1140.3170.4-2032.2000111.2H196 G251 E252H196-P249 CarbonylContact O-C 3.6Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.22Å; P249-G251 PolarHBondContact O-N 3.48Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.32Å; P249-E252 PolarHBondContact O-N 2.72Å
250S95.3Very high97.8Very high58 Ų5833.1 Ų33.141%0.40618%0.183SC..THydrogen-bonded Turntrans-59.2129.2176.2-62.10000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.23Å; H196-S250 PolarHBondContact O-N 2.73Å; H196-S250 PolarHBondContact O-OG 2.85Å; E197-S250 PolarHBondContact N-OG 3.07Å; S250-E253 WeakPolarHBondContact CA-OE1 3.31Å
251G95Very high97.8Very high67 Ų6736.9 Ų36.969%0.69120%0.201SC*.THydrogen-bonded Turntrans89.6-5.8-176.300000114.7P249 E253P249-G251 PolarHBondContact O-N 3.48Å; G251-E253 WeakPolarHBondContact CA-OE2 3.33Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 2.86Å; G251-E253 PolarHBondContact N-OE2 3.36Å
252E97.3Very high97.8Very high52 Ų5235.6 Ų35.624%0.24320%0.195CC..  trans-1014.3175.9-65.8-160.9-163.400113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.14Å; R218-E252 IonicContact NE-OE2 3.31Å; R218-E252 IonicContact NH2-OE1 2.62Å; R218-E252 IonicContact NH2-OE2 2.87Å; R218-E252 PolarHBondContact NH2-OE2 3.34Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.32Å; P249-E252 PolarHBondContact O-N 2.72Å; E252-Q254 PolarHBondContact O-N 2.61Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.28Å; E252-R255 WeakPolarHBondContact O-CB 3.36Å; E252-R255 PolarHBondContact O-N 2.93Å; E252-R255 IonicContact OE1-NH1 2.66Å; E252-R255 IonicContact OE2-CZ 3.45Å; E252-R255 IonicContact OE2-NE 3.68Å; E252-R255 IonicContact OE2-NH1 3.74Å; E252-R255 PolarHBondContact OE2-NH1 2.89Å; E252-Y256 HydrophobicContact CB-CE2 4.29Å; E252-Y256 VanDerWaalsContact O-CD2 3.32Å; E252-Y256 WeakPolarHBondContact O-CD2 3.44Å
253E96.9Very high97.7Very high21 Ų2140.7 Ų40.710%0.09822%0.219CC..G310 helixtrans-56.6-35.2-170.9-58.181.7-178.800112.6H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.75Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; S250-E253 WeakPolarHBondContact CA-OE1 3.31Å; G251-E253 WeakPolarHBondContact CA-OE2 3.33Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 2.86Å; G251-E253 PolarHBondContact N-OE2 3.36Å; E253-R255 PolarHBondContact O-N 3.42Å; E253-Y256 PolarHBondContact O-N 3.42Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.57Å; E253-W273 HydrophobicContact CB-CZ3 4.15Å; E253-W273 HydrophobicContact CG-CE3 3.66Å; E253-W273 HydrophobicContact CG-CZ3 3.86Å
254Q96.8Very high97.6Very high108 Ų10840.5 Ų40.551%0.50523%0.225SC..G310 helixtrans-70.2-16.1-179.7-64.4-58.1-46.300114.3E252 W273E252-Q254 PolarHBondContact O-N 2.61Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; Q254-W273 PolarHBondContact NE2-O 2.63Å
255R97.8Very high97.6Very high97 Ų9741.7 Ų41.737%0.36623%0.231SC..G310 helixtrans-75.9-17.3173.5-63.7174.166.4-179.76112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.24Å; R218-R255 HydrophobicContact CG-CB 4.38Å; D219-R255 PolarHBondContact N-O 2.82Å; D219-R255 WeakPolarHBondContact OD1-CB 3.49Å; D219-R255 IonicContact OD1-NE 3.56Å; D219-R255 PolarHBondContact OD1-NE 3.19Å; D219-R255 IonicContact OD2-CZ 3.97Å; D219-R255 IonicContact OD2-NE 3.28Å; D219-R255 PolarHBondContact OD2-NE 2.8Å; D219-R255 IonicContact OD2-NH2 3.3Å; D219-R255 PolarHBondContact OD2-NH2 2.68Å; E252-R255 VanDerWaalsContact CD-NH1 3.28Å; E252-R255 WeakPolarHBondContact O-CB 3.36Å; E252-R255 PolarHBondContact O-N 2.93Å; E252-R255 IonicContact OE1-NH1 2.66Å; E252-R255 IonicContact OE2-CZ 3.45Å; E252-R255 IonicContact OE2-NE 3.68Å; E252-R255 IonicContact OE2-NH1 3.74Å; E252-R255 PolarHBondContact OE2-NH1 2.89Å; E253-R255 PolarHBondContact O-N 3.42Å
256Y98.3Very high97.5Very high8 Ų848.1 Ų48.13%0.03127%0.273CS..EExtended strand (participates in β ladder)trans-97.6132.7-176.7-66.6-97.8000111.3Q217 R218 Q223 V246 V248 E252 E253Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.45Å; R218-Y256 HydrophobicContact CB-CD1 4.02Å; R218-Y256 HydrophobicContact CB-CE1 3.79Å; R218-Y256 WeakPolarHBondContact CD-OH 3.34Å; R218-Y256 HydrophobicContact CG-CD1 4.36Å; R218-Y256 HydrophobicContact CG-CE1 3.93Å; R218-Y256 HydrophobicContact CG-CE2 4.16Å; R218-Y256 PolarHBondContact NE-OH 2.71Å; Q223-Y256 HydrophobicContact CG-CE1 4.49Å; V246-Y256 HydrophobicContact CG2-CD1 4.08Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.68Å; V248-Y256 HydrophobicContact CG1-CD1 3.77Å; V248-Y256 HydrophobicContact CG1-CD2 3.59Å; V248-Y256 HydrophobicContact CG1-CE1 3.69Å; V248-Y256 HydrophobicContact CG1-CE2 3.52Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å; E252-Y256 HydrophobicContact CB-CE2 4.29Å; E252-Y256 VanDerWaalsContact O-CD2 3.32Å; E252-Y256 WeakPolarHBondContact O-CD2 3.44Å; E253-Y256 PolarHBondContact O-N 3.42Å; E253-Y256 VanDerWaalsContact O-N 3.12Å
257T98.3Very high97.5Very high7 Ų755 Ų554%0.04330%0.302CS..EExtended strand (participates in β ladder)trans-125.3132.7174.544.40000110.7W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.41Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; Q217-T257 PolarHBondContact N-O 3.1Å; Q217-T257 PolarHBondContact O-N 2.9Å; T257-H259 WeakPolarHBondContact CB-NE2 3.41Å; T257-H259 PolarHBondContact OG1-NE2 3.07Å; T257-T270 HydrophobicContact CG2-CG2 3.79Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.46Å; T257-R272 HydrophobicContact CG2-CG 3.53Å
258C98.5Very high97.5Very high0 Ų055 Ų550%030%0.304CS..EExtended strand (participates in β ladder)trans-90.8131.7167.1175.10000109.8C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.41Å; C202-C258 WeakPolarHBondContact SG-CB 3.16Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.11Å; T215-C258 CarbonylContact O-C 3.44Å; T215-C258 WeakPolarHBondContact O-CA 3.48Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4.03Å; W216-C258 HydrophobicContact CZ2-CB 4.05Å; W216-C258 HydrophobicContact CZ3-CB 4.08Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.14Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 3.26Å; C258-L271 PolarHBondContact O-N 2.94Å
259H98.4Very high97.5Very high34 Ų3457.5 Ų57.516%0.15732%0.317CS..EExtended strand (participates in β ladder)trans-111.2129.9176.9-64.7-108.5000109.7L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.45Å; T215-H259 PolarHBondContact N-O 3.19Å; T215-H259 PolarHBondContact O-N 3.49Å; Q217-H259 PolarHBondContact OE1-CE1 3.34Å; Q217-H259 PolarHBondContact OE1-NE2 3.29Å; T257-H259 WeakPolarHBondContact CB-NE2 3.41Å; T257-H259 PolarHBondContact OG1-NE2 3.07Å; H259-L269 VanDerWaalsContact CA-O 3.32Å; H259-L269 WeakPolarHBondContact CA-O 3.32Å; H259-T270 PolarHBondContact ND1-OG1 3.45Å
260V98.7Very high97.5Very high0 Ų059.3 Ų59.30%033%0.327CS..EExtended strand (participates in β ladder)trans-123.3122.9-178-173.40000109.5P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.88Å; T186-V260 HydrophobicContact CG2-CB 4.35Å; T186-V260 HydrophobicContact CG2-CG1 4.11Å; T186-V260 HydrophobicContact CG2-CG2 3.99Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 3.23Å; L214-V260 HydrophobicContact CD1-CG1 4.14Å; L214-V260 HydrophobicContact CG-CG2 4.38Å; V260-L265 HydrophobicContact CG1-CD1 4.19Å; V260-P268 WeakPolarHBondContact O-CA 2.89Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.37Å; V260-L269 PolarHBondContact O-N 3.09Å; V260-L271 HydrophobicContact CG2-CD1 3.9Å
261Q98.6Very high97.6Very high106 Ų10658.2 Ų58.250%0.49532%0.317SS..EExtended strand (participates in β ladder)trans-119.6130.6173.3-52.1-176.514.800109.6I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.36Å; T213-Q261 PolarHBondContact N-O 3.37Å; T213-Q261 PolarHBondContact O-N 2.68Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.15Å
262H98.6Very high97.6Very high15 Ų1562.4 Ų62.47%0.06931%0.312CS..  trans-154.7145.7179.1-177.3-98.6000107.9D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.45Å; P184-H262 HydrophobicContact CG-CB 4.04Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.8Å; Y208-H262 PolarHBondContact O-CE1 2.98Å; P209-H262 PolarHBondContact O-NE2 2.71Å; E211-H262 PolarHBondContact O-CD2 3Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å; I212-H262 HydrophobicContact CD1-CB 4.4Å; I212-H262 HydrophobicContact CG1-CB 4.15Å; H262-G264 PolarHBondContact ND1-N 3.05Å; H262-G264 PolarHBondContact O-N 3.12Å; H262-G264 VanDerWaalsContact O-N 3.13Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.17Å; H262-L265 PolarHBondContact O-N 2.92Å
263E96.8Very high97.3Very high129 Ų12966.8 Ų66.860%0.60333%0.326SS*.THydrogen-bonded Turntrans-61.8-27.6-175.690.5178.3176.400112.3T181 P209 L265T181-E263 HydrophobicContact CG2-CG 3.27Å; T181-E263 WeakPolarHBondContact CG2-OE1 3.26Å; T181-E263 PolarHBondContact OG1-OE1 3.21Å; P209-E263 WeakPolarHBondContact CD-OE1 3.43Å; P209-E263 HydrophobicContact CG-CG 4.35Å; P209-E263 WeakPolarHBondContact CG-OE1 3.4Å; E263-L265 PolarHBondContact O-N 2.98Å
264G96.5Very high97.3Very high21 Ų2169.1 Ų69.122%0.21634%0.337CS..THydrogen-bonded Turntrans-75.5-8.8177.900000114.7H262H262-G264 PolarHBondContact ND1-N 3.05Å; H262-G264 PolarHBondContact O-N 3.12Å; H262-G264 VanDerWaalsContact O-N 3.13Å
265L98.1Very high97.3Very high25 Ų2567 Ų6713%0.13133%0.328CS..SBendtrans-91.2126.5176-66.9170.4000109.5P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.44Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.25Å; V260-L265 HydrophobicContact CG1-CD1 4.19Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.17Å; H262-L265 PolarHBondContact O-N 2.92Å; E263-L265 PolarHBondContact O-N 2.98Å; L265-K267 WeakPolarHBondContact CB-O 3.33Å; L265-K267 PolarHBondContact O-N 3.39Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.74Å; L265-L269 HydrophobicContact CD2-CD2 4.47Å; L265-L269 HydrophobicContact CD2-CG 3.98Å
266P97.1Very high97.3Very high137 Ų13765.3 Ų65.389%0.8933%0.326SS*.SBendtrans-65.4-21.717727.1-34.9000112.6
267K97.3Very high97.2Very high149 Ų14968.7 Ų68.765%0.64834%0.344SS*.SBendtrans-151.6151.2172.161.1-177.6-179.5178.80109.4L265L265-K267 WeakPolarHBondContact CB-O 3.33Å; L265-K267 PolarHBondContact O-N 3.39Å
268P97.8Very high97.2Very high77 Ų7772.6 Ų72.650%0.536%0.363SS..  trans-51.8143.5172.1-27.836.3000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 2.89Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.15Å
269L98.1Very high97.1Very high51 Ų5177.4 Ų77.427%0.26739%0.387SS..EExtended strand (participates in β ladder)trans-94.2145.1174.2-60.8178.5000110.1T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.18Å; H259-L269 VanDerWaalsContact CA-O 3.32Å; H259-L269 WeakPolarHBondContact CA-O 3.32Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.37Å; V260-L269 PolarHBondContact O-N 3.09Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.74Å; L265-L269 HydrophobicContact CD2-CD2 4.47Å; L265-L269 HydrophobicContact CD2-CG 3.98Å
270T98.1Very high97Very high83 Ų8380.5 Ų80.551%0.50940%0.403SS..EExtended strand (participates in β ladder)trans-124.3122.1170.4-58.20000108T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.79Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.14Å; H259-T270 PolarHBondContact ND1-OG1 3.45Å
271L96.7Very high96.8Very high36 Ų3686.7 Ų86.719%0.18843%0.434CS..EExtended strand (participates in β ladder)trans-118144.1-173.8-60.3151.6000109.3T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.14Å; M188-L271 HydrophobicContact CG-CB 4.42Å; M188-L271 HydrophobicContact SD-CB 3.83Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.46Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 3.26Å; C258-L271 PolarHBondContact O-N 2.94Å; V260-L271 HydrophobicContact CG2-CD1 3.9Å
272R94.8Very high96.7Very high155 Ų15585.1 Ų85.159%0.58543%0.429SS*.  trans-130.5160.2169.8-68.8-172.9174139.83.2108.6T257T257-R272 HydrophobicContact CG2-CG 3.53Å
273W90.6Very high96.5Very high143 Ų14391.5 Ų91.554%0.54246%0.462SS..  trans-72.20174.3-177.450.1000111M188 H190 L200 E253 Q254M188-W273 VanDerWaalsContact CE-CA 3.48Å; M188-W273 HydrophobicContact CE-CB 3.5Å; M188-W273 VanDerWaalsContact CE-CB 3.5Å; H190-W273 HydrophobicContact CB-CD2 4.13Å; H190-W273 HydrophobicContact CB-CG 4.29Å; H190-W273 HydrophobicContact CB-CZ2 3.95Å; H190-W273 VanDerWaalsContact CB-NE1 3.34Å; H190-W273 AromaticContact CG-CE2 3.7Å; H190-W273 AromaticContact CG-CZ2 3.68Å; H190-W273 AromaticContact ND1-CZ2 3.77Å; L200-W273 HydrophobicContact CD2-CB 4Å; L200-W273 HydrophobicContact CD2-CD2 4.47Å; L200-W273 HydrophobicContact CD2-CG 4.07Å; E253-W273 HydrophobicContact CB-CE3 3.57Å; E253-W273 HydrophobicContact CB-CZ3 4.15Å; E253-W273 HydrophobicContact CG-CE3 3.66Å; E253-W273 HydrophobicContact CG-CZ3 3.86Å; Q254-W273 PolarHBondContact NE2-O 2.63Å

Retrieved 273 of 273 residues in 382 ms (Link to these results)

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