A0A060VCU7_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCU7, Species HUMAN (Homo sapiens, Human), Gene HLA-C, Length 341 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
1S93.4Very high98Very high101 Ų10137.9 Ų37.971%0.70621%0.208SC*.  0159.3038.10000107.3L102S1-L102 WeakPolarHBondContact CA-O 3.27Å; S1-L102 WeakPolarHBondContact CB-O 3.38Å
2H97.3Very high98Very high48 Ų4836.3 Ų36.322%0.22220%0.201CC..EExtended strand (participates in β ladder)trans-138.5156.6-178.6-65.6-75.8000110.8D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.49Å; H2-D28 IonicContact CE1-OD2 3.41Å; H2-D28 IonicContact CG-OD2 3.04Å; H2-D28 IonicContact ND1-OD1 3.04Å; H2-D28 IonicContact ND1-OD2 3.65Å; H2-D28 PolarHBondContact ND1-OD2 3.41Å; H2-D101 CarbonylContact O-C 3.42Å; H2-D101 WeakPolarHBondContact O-CA 3.38Å; H2-L102 PolarHBondContact N-O 3.19Å; H2-L102 VanDerWaalsContact N-O 3.1Å; H2-L102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 3.94Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.26Å
3S98.1Very high97.9Very high22 Ų2238.6 Ų38.615%0.15421%0.205CC..EExtended strand (participates in β ladder)trans-133.8149.9-179.464.80000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.29Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 3.34Å; S3-D28 PolarHBondContact OG-OD1 3.37Å; S3-C100 WeakPolarHBondContact CA-O 3.46Å; S3-D101 WeakPolarHBondContact CB-OD1 3.19Å
4M98.6Very high97.5Very high1 Ų139.4 Ų39.41%0.00521%0.213CC..EExtended strand (participates in β ladder)trans-125.8122.1167.8-175.6172.162.500108.1Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.28Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.38Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.46Å; M4-C100 PolarHBondContact N-O 3.38Å; M4-C100 PolarHBondContact O-N 3.01Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.4Å; M4-C163 WeakPolarHBondContact CE-SG 3.24Å; M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.41Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.22Å; M4-L167 HydrophobicContact CE-CB 4.34Å; M4-L167 HydrophobicContact SD-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.72Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.6Very high97.1Very high47 Ų4742.7 Ų42.718%0.17726%0.261CS..EExtended strand (participates in β ladder)trans-130.3134.8-175.9-55.8-62.5-177.976.33.4110.6F7 G25 Y26 S98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.91Å; R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.46Å; R5-Y26 PolarHBondContact N-O 3.06Å; R5-Y26 PolarHBondContact O-N 2.61Å; R5-S98 CarbonylContact C-O 3.54Å; R5-S98 WeakPolarHBondContact CA-O 3.34Å; R5-D101 IonicContact CZ-OD1 2.71Å; R5-D101 IonicContact NE-OD1 3.65Å; R5-D101 PolarHBondContact NE-OD1 2.94Å; R5-D101 VanDerWaalsContact NE-OD1 3.11Å; R5-D101 IonicContact NH2-OD1 3.04Å; R5-D101 PolarHBondContact NH2-OD1 3Å; R5-D101 IonicContact NH2-OD2 2.65Å; R5-D101 PolarHBondContact NH2-OD2 3.21Å; R5-Y112 VanDerWaalsContact NH2-CZ 3.33Å; R5-Y112 PolarHBondContact NH2-OH 3.43Å
6Y98.7Very high96.9Very high18 Ų1853.3 Ų53.37%0.07129%0.294CS..EExtended strand (participates in β ladder)trans-109.5134.6167.9-69.2-89.8000109.2M4 V24 F32 V33 M97 S98M4-Y6 HydrophobicContact CE-CE2 4.28Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.21Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.26Å; Y6-V33 HydrophobicContact CE1-CG1 3.88Å; Y6-M97 WeakPolarHBondContact O-CA 3.2Å; Y6-S98 PolarHBondContact N-O 3.44Å; Y6-S98 PolarHBondContact O-N 3.49Å
7F98.8Very high96.6Very high84 Ų8453.6 Ų53.637%0.36831%0.313SS..EExtended strand (participates in β ladder)trans-119.3113.2175.8-56.8-93.4000108.8R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.91Å; F7-S23 WeakPolarHBondContact O-CA 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.98Å; F7-V24 PolarHBondContact O-N 2.86Å; F7-Y26 HydrophobicContact CD2-CD2 4.1Å; F7-Y26 HydrophobicContact CE2-CD2 4.11Å; F7-R96 WeakPolarHBondContact CA-O 3.39Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 VanDerWaalsContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.06Å
8D98.8Very high96.4Very high9 Ų955.9 Ų55.95%0.04832%0.32CS..EExtended strand (participates in β ladder)trans-102.2138.8176.4-62-28.8000109F21 I22 S23 Q95 R96D8-F21 HydrophobicContact CB-CE2 3.84Å; D8-F21 HydrophobicContact CB-CZ 4.08Å; D8-I22 CarbonylContact C-O 3.56Å; D8-I22 WeakPolarHBondContact CA-O 3.39Å; D8-S23 WeakPolarHBondContact OD1-CB 3.29Å; D8-S23 PolarHBondContact OD1-OG 3.03Å; D8-Q95 CarbonylContact O-C 3.57Å; D8-Q95 VanDerWaalsContact O-CA 3.3Å; D8-Q95 WeakPolarHBondContact O-CA 3.44Å; D8-R96 HydrophobicContact CB-CB 4.28Å; D8-R96 PolarHBondContact N-O 2.63Å; D8-R96 PolarHBondContact O-N 2.87Å; D8-R96 IonicContact OD2-NH1 2.94Å
9T98.9Very high96.5Very high39 Ų3954.4 Ų54.424%0.23931%0.312CS..EExtended strand (participates in β ladder)trans-138.6119.5175.8-59.80000109.7V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 3.99Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; T9-I22 PolarHBondContact N-O 3.01Å; T9-I22 PolarHBondContact O-N 2.81Å; T9-T93 HydrophobicContact CG2-CG2 4.14Å; T9-L94 WeakPolarHBondContact CA-O 3.44Å; T9-Q95 HydrophobicContact CG2-CG 4.1Å
10A98.7Very high96.6Very high2 Ų255.7 Ų55.72%0.01731%0.312CS..EExtended strand (participates in β ladder)trans-113.1123.7174.600000110.4R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.5Å; A10-R20 WeakPolarHBondContact CA-O 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.31Å; A10-D73 HydrophobicContact CB-CB 3.64Å; A10-L77 HydrophobicContact CB-CD1 3.9Å; A10-T93 WeakPolarHBondContact O-CA 3.34Å; A10-L94 HydrophobicContact CB-CB 4.43Å; A10-L94 PolarHBondContact N-O 2.83Å; A10-L94 PolarHBondContact O-N 3.1Å
11V98.6Very high96.7Very high46 Ų4653.2 Ų53.228%0.27930%0.298SS..EExtended strand (participates in β ladder)trans-119.6115.4-178.8-173.70000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.99Å; V11-P19 CarbonylContact O-C 3.44Å; V11-P19 WeakPolarHBondContact O-CA 3.07Å; V11-P19 WeakPolarHBondContact O-CB 3.4Å; V11-R20 PolarHBondContact N-O 3.11Å; V11-R20 PolarHBondContact O-N 3.13Å; V11-H92 WeakPolarHBondContact CA-O 3.34Å; V11-T93 HydrophobicContact CG2-CG2 4.22Å
12S97.9Very high96.9Very high18 Ų1850.7 Ų50.713%0.12628%0.276CS..  trans-68.4147.8175.176.20000110.6S91 H92S12-S91 PolarHBondContact O-OG 3.48Å; S12-H92 PolarHBondContact N-O 3.13Å; S12-H92 PolarHBondContact OG-N 2.81Å; S12-H92 PolarHBondContact OG-O 2.87Å
13R96.2Very high97Very high67 Ų6748.4 Ų48.425%0.25327%0.265SS..  trans-138.474.9-176.9-61178.7-73-170.2-7.1110.6G15 R16 E18 R20 D38R13-G15 PolarHBondContact O-N 3.11Å; R13-R16 HydrophobicContact CB-CB 4.07Å; R13-R16 PolarHBondContact O-N 2.84Å; R13-E18 PolarHBondContact NE-O 2.95Å; R13-E18 PolarHBondContact NH2-O 2.97Å; R13-R20 VanDerWaalsContact CZ-CB 3.48Å; R13-D38 IonicContact CZ-OD1 3.13Å; R13-D38 IonicContact CZ-OD2 2.86Å; R13-D38 IonicContact NH1-OD1 2.71Å; R13-D38 IonicContact NH1-OD2 3.78Å; R13-D38 PolarHBondContact NH1-OD2 2.86Å; R13-D38 IonicContact NH2-OD1 3.4Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.65Å; R13-D38 PolarHBondContact NH2-OD2 2.89Å
14P92.8Very high97Very high49 Ų4948.9 Ų48.932%0.31827%0.267SS..THydrogen-bonded Turntrans-49.4129.7-177.7-2836000112.2R16 E88 V90P14-R16 PolarHBondContact O-N 3.28Å; P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.33Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; P14-V90 WeakPolarHBondContact CG-O 3.17Å
15G91.4Very high97Very high90 Ų9048.8 Ų48.893%0.92827%0.267SS*.THydrogen-bonded Turntrans72.21.3-178.300000116.1R13R13-G15 PolarHBondContact O-N 3.11Å
16R93.1Very high97Very high212 Ų21249.9 Ų49.980%0.827%0.271SS*.SBendtrans-123.523.7-179-58.3-175.2179.8-173.50.4113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.07Å; R13-R16 PolarHBondContact O-N 2.84Å; P14-R16 PolarHBondContact O-N 3.28Å
17G91.8Very high97Very high59 Ų5949 Ų4961%0.60827%0.268SS*.SBendtrans96.4-154.1177.500000113.6
18E94.4Very high96.9Very high95 Ų9546.5 Ų46.544%0.44426%0.258SS..SBendtrans-74.2156.2-177.2-63.3-60166.600112.7R13 R20 R74R13-E18 PolarHBondContact NE-O 2.95Å; R13-E18 PolarHBondContact NH2-O 2.97Å; E18-R20 PolarHBondContact O-N 3.02Å; E18-R74 IonicContact OE1-CZ 3.16Å; E18-R74 IonicContact OE1-NE 3.94Å; E18-R74 IonicContact OE1-NH1 2.99Å; E18-R74 PolarHBondContact OE1-NH1 3Å; E18-R74 IonicContact OE1-NH2 2.81Å; E18-R74 PolarHBondContact OE1-NH2 3.38Å; E18-R74 VanDerWaalsContact OE2-CD 3.29Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 2.62Å; E18-R74 IonicContact OE2-NE 3.66Å; E18-R74 PolarHBondContact OE2-NE 3.3Å; E18-R74 IonicContact OE2-NH1 3.85Å; E18-R74 PolarHBondContact OE2-NH1 3.47Å; E18-R74 VanDerWaalsContact OE2-NH1 3.16Å; E18-R74 IonicContact OE2-NH2 3.52Å; E18-R74 PolarHBondContact OE2-NH2 2.92Å
19P97.3Very high96.8Very high26 Ų2649 Ų4917%0.16927%0.272CS..PPolyproline II helixtrans-52.5134.5171.1-25.434.8000111.4V11 R74 L77V11-P19 CarbonylContact O-C 3.44Å; V11-P19 WeakPolarHBondContact O-CA 3.07Å; V11-P19 WeakPolarHBondContact O-CB 3.4Å; P19-R74 HydrophobicContact CG-CB 4.35Å; P19-R74 HydrophobicContact CG-CG 4.17Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.87Å
20R98.4Very high96.8Very high81 Ų8148.7 Ų48.731%0.30627%0.27SS..EExtended strand (participates in β ladder)trans-72.6132.3171.5-166.9173.5178.7-179.4-2.7108.1A10 V11 R13 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.5Å; A10-R20 WeakPolarHBondContact CA-O 3.34Å; V11-R20 PolarHBondContact N-O 3.11Å; V11-R20 PolarHBondContact O-N 3.13Å; R13-R20 VanDerWaalsContact CZ-CB 3.48Å; E18-R20 PolarHBondContact O-N 3.02Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.16Å; R20-D36 IonicContact CZ-OD2 2.64Å; R20-D36 IonicContact NE-OD1 3.9Å; R20-D36 PolarHBondContact NE-OD1 3.24Å; R20-D36 IonicContact NE-OD2 3.02Å; R20-D36 IonicContact NH2-OD1 2.92Å; R20-D36 PolarHBondContact NH2-OD1 2.95Å; R20-D36 IonicContact NH2-OD2 2.74Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.5Å; R20-D38 IonicContact NE-OD2 3.71Å; R20-D38 PolarHBondContact NE-OD2 3.35Å
21F98.8Very high96.7Very high3 Ų351.1 Ų51.11%0.01328%0.281CS..EExtended strand (participates in β ladder)trans-116.3126.3172.7176.3-93.1000109.9D8 T9 A10 F35 S37 Y66 Q69 A70 D73D8-F21 HydrophobicContact CB-CE2 3.84Å; D8-F21 HydrophobicContact CB-CZ 4.08Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.31Å; F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CE1 4.27Å; F21-S37 PolarHBondContact N-OG 2.98Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 3.22Å; F21-Y66 HydrophobicContact CE1-CD1 4.44Å; F21-Q69 HydrophobicContact CE2-CB 4.23Å; F21-Q69 HydrophobicContact CE2-CG 3.73Å; F21-Q69 HydrophobicContact CZ-CB 3.9Å; F21-Q69 HydrophobicContact CZ-CG 3.73Å; F21-A70 HydrophobicContact CB-CB 3.64Å; F21-A70 HydrophobicContact CD1-CB 3.73Å; F21-A70 HydrophobicContact CD2-CB 4.1Å; F21-A70 HydrophobicContact CE1-CB 4.42Å; F21-A70 HydrophobicContact CG-CB 3.55Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å
22I98.8Very high96.7Very high48 Ų4849 Ų4925%0.24627%0.268CS..EExtended strand (participates in β ladder)trans-122.9133.7174.2-58.3174.5000107.4D8 T9 R20 V24 F35D8-I22 CarbonylContact C-O 3.56Å; D8-I22 WeakPolarHBondContact CA-O 3.39Å; T9-I22 PolarHBondContact N-O 3.01Å; T9-I22 PolarHBondContact O-N 2.81Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å
23S98.8Very high96.7Very high0 Ų048.1 Ų48.10%026%0.262CS..EExtended strand (participates in β ladder)trans-126136.6170.4-174.80000109.5F7 D8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.47Å; D8-S23 WeakPolarHBondContact OD1-CB 3.29Å; D8-S23 PolarHBondContact OD1-OG 3.03Å; S23-R34 CarbonylContact O-C 3.51Å; S23-R34 WeakPolarHBondContact O-CA 3.19Å; S23-F35 PolarHBondContact N-O 3.21Å; S23-F35 PolarHBondContact O-N 3.44Å; S23-Y66 VanDerWaalsContact OG-CE1 3.24Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.38Å
24V98.8Very high96.8Very high32 Ų3248.9 Ų48.919%0.19427%0.265CS..EExtended strand (participates in β ladder)trans-130.9137.9173.3-63.40000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.21Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.98Å; F7-V24 PolarHBondContact O-N 2.86Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; V24-V33 WeakPolarHBondContact CA-O 3.35Å; V24-R34 HydrophobicContact CG1-CB 4.5Å; V24-R34 HydrophobicContact CG1-CG 4.27Å
25G98.6Very high97.1Very high0 Ų046.7 Ų46.70%025%0.25CS..EExtended strand (participates in β ladder)trans-115.5138.317700000111.1R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.46Å; G25-Q31 WeakPolarHBondContact O-CA 3.38Å; G25-F32 WeakPolarHBondContact O-CD1 3.46Å; G25-F32 PolarHBondContact O-N 3.05Å; G25-V33 PolarHBondContact N-O 3.45Å; G25-V33 PolarHBondContact O-N 2.79Å
26Y98.6Very high97.5Very high69 Ų6943.1 Ų43.127%0.27121%0.21SC..EExtended strand (participates in β ladder)trans-124.7142.1178.9-75.7-102.2000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.36Å; R5-Y26 PolarHBondContact N-O 3.06Å; R5-Y26 PolarHBondContact O-N 2.61Å; F7-Y26 HydrophobicContact CD2-CD2 4.1Å; F7-Y26 HydrophobicContact CE2-CD2 4.11Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.31Å; Y26-T30 VanDerWaalsContact CD1-C 3.46Å; Y26-Q31 HydrophobicContact CD1-CB 4.02Å; Y26-Q31 VanDerWaalsContact CD1-N 3.28Å; Y26-Q31 HydrophobicContact CD2-CG 4.39Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.26Å; Y26-Q31 HydrophobicContact CE2-CB 4.1Å; Y26-Q31 HydrophobicContact CE2-CG 3.91Å; Y26-Q31 HydrophobicContact CG-CB 4.48Å
27V98.4Very high97.7Very high0 Ų034.7 Ų34.70%018%0.183CC..EExtended strand (participates in β ladder)trans-109.2119.3156.11770000105.9S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.29Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 2.77Å; V27-T30 PolarHBondContact N-O 3.15Å; V27-T30 WeakPolarHBondContact O-CB 3.33Å; V27-T30 PolarHBondContact O-N 3.18Å; V27-F32 HydrophobicContact CG2-CD1 4Å; V27-F32 HydrophobicContact CG2-CE1 4.04Å; V27-W50 HydrophobicContact CB-CH2 4.43Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.42Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.12Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CG 4.49Å
28D96.9Very high98Very high31 Ų3135.6 Ų35.617%0.16617%0.174CC..THydrogen-bonded Turntrans48.2-124.6-167.1-55-42.7000110.6H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.49Å; H2-D28 IonicContact CE1-OD2 3.41Å; H2-D28 IonicContact CG-OD2 3.04Å; H2-D28 IonicContact ND1-OD1 3.04Å; H2-D28 IonicContact ND1-OD2 3.65Å; H2-D28 PolarHBondContact ND1-OD2 3.41Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 3.34Å; S3-D28 PolarHBondContact OG-OD1 3.37Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D96.6Very high98.1Very high63 Ų6332.6 Ų32.634%0.33717%0.166SC..THydrogen-bonded Turntrans-92.112.4179.7-61.6-52.5000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.77Å; D29-Y208 HydrophobicContact CB-CE2 4.12Å; D29-P209 VanDerWaalsContact OD2-CB 3.27Å; D29-P209 WeakPolarHBondContact OD2-CB 3.38Å; D29-A210 HydrophobicContact CB-CB 4.3Å; D29-A210 WeakPolarHBondContact OD2-CB 3.49Å; D29-A210 PolarHBondContact OD2-N 3.32Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.71Å
30T97.3Very high98.1Very high31 Ų3137 Ų3719%0.1920%0.204CC..EExtended strand (participates in β ladder)trans-110.8113.3-176-590000112.3Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.31Å; Y26-T30 VanDerWaalsContact CD1-C 3.46Å; V27-T30 PolarHBondContact N-O 3.15Å; V27-T30 WeakPolarHBondContact O-CB 3.33Å; V27-T30 PolarHBondContact O-N 3.18Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 2.84Å; T30-L178 HydrophobicContact CG2-CD2 4.08Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.37Å; T30-Y208 PolarHBondContact OG1-OH 2.64Å
31Q97.7Very high97.9Very high54 Ų5436.9 Ų36.925%0.25222%0.216SC..EExtended strand (participates in β ladder)trans-67.3129.7173.5-166.3-179.61.600110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; G25-Q31 WeakPolarHBondContact O-CA 3.38Å; Y26-Q31 HydrophobicContact CD1-CB 4.02Å; Y26-Q31 VanDerWaalsContact CD1-N 3.28Å; Y26-Q31 HydrophobicContact CD2-CG 4.39Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.26Å; Y26-Q31 HydrophobicContact CE2-CB 4.1Å; Y26-Q31 HydrophobicContact CE2-CG 3.91Å; Y26-Q31 HydrophobicContact CG-CB 4.48Å; Q31-V33 PolarHBondContact NE2-O 2.79Å; Q31-R47 HydrophobicContact CG-CB 4.12Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.59Å
32F98.2Very high97.9Very high0 Ų038.4 Ų38.40%023%0.226CC..EExtended strand (participates in β ladder)trans-120.2-20.2179.175.1-87.7000114.2M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.38Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.26Å; G25-F32 WeakPolarHBondContact O-CD1 3.46Å; G25-F32 PolarHBondContact O-N 3.05Å; V27-F32 HydrophobicContact CG2-CD1 4Å; V27-F32 HydrophobicContact CG2-CE1 4.04Å; T30-F32 PolarHBondContact O-N 2.84Å; F32-R47 PolarHBondContact O-N 2.82Å; F32-A48 HydrophobicContact CB-CB 4.11Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 3.91Å; F32-W50 AromaticContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CH2 3.96Å; F32-W50 AromaticContact CD2-CH2 3.91Å; F32-W50 HydrophobicContact CD2-CH2 3.91Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; F32-V51 HydrophobicContact CB-CG1 4.37Å; F32-V51 HydrophobicContact CD2-CB 4.43Å; F32-V51 HydrophobicContact CD2-CG1 4.5Å; F32-V51 HydrophobicContact CD2-CG2 4.12Å; F32-V51 VanDerWaalsContact O-CG1 3.24Å; F32-V51 WeakPolarHBondContact O-CG1 3.49Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.37Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 AromaticContact CE2-CZ 3.9Å; F32-Y170 HydrophobicContact CZ-CD2 4.3Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å
33V98.4Very high97.8Very high0 Ų043.3 Ų43.30%024%0.241CC..EExtended strand (participates in β ladder)trans-143.2149.2-179.458.40000111.7Y6 V24 G25 Q31 E45 W59 Y66Y6-V33 HydrophobicContact CE1-CG1 3.88Å; V24-V33 WeakPolarHBondContact CA-O 3.35Å; G25-V33 PolarHBondContact N-O 3.45Å; G25-V33 PolarHBondContact O-N 2.79Å; Q31-V33 PolarHBondContact NE2-O 2.79Å; V33-E45 WeakPolarHBondContact CA-O 2.96Å; V33-W59 HydrophobicContact CG2-CZ3 4.2Å; V33-Y66 HydrophobicContact CG2-CE2 4.14Å; V33-Y66 VanDerWaalsContact CG2-OH 3.26Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.32Å
34R98.4Very high97.8Very high83 Ų8343.6 Ų43.631%0.31324%0.244SC..EExtended strand (participates in β ladder)trans-138.5145.7170.3179.6174.3169.4178.3-3.6110.9S23 V24 D36 E45 R47S23-R34 CarbonylContact O-C 3.51Å; S23-R34 WeakPolarHBondContact O-CA 3.19Å; V24-R34 HydrophobicContact CG1-CB 4.5Å; V24-R34 HydrophobicContact CG1-CG 4.27Å; R34-D36 IonicContact NH2-OD2 2.92Å; R34-D36 PolarHBondContact NH2-OD2 2.81Å; R34-E45 PolarHBondContact N-O 2.95Å; R34-E45 PolarHBondContact O-N 3.23Å; R34-R47 HydrophobicContact CB-CG 3.95Å
35F98.8Very high97.7Very high4 Ų444.8 Ų44.82%0.01825%0.248CC..EExtended strand (participates in β ladder)trans-131.4142.5164.1178.3-85.4000109.4F21 I22 S23 P42 Y66 K67F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CE1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å; S23-F35 PolarHBondContact N-O 3.21Å; S23-F35 PolarHBondContact O-N 3.44Å; F35-P42 HydrophobicContact CE2-CB 3.86Å; F35-P42 HydrophobicContact CZ-CB 3.65Å; F35-Y66 HydrophobicContact CB-CD1 4.19Å; F35-Y66 HydrophobicContact CB-CD2 3.59Å; F35-Y66 HydrophobicContact CB-CE2 4.02Å; F35-Y66 HydrophobicContact CB-CG 3.69Å; F35-Y66 HydrophobicContact CD1-CG 4.35Å; F35-Y66 AromaticContact CD2-CD2 3.67Å; F35-Y66 HydrophobicContact CD2-CD2 3.67Å; F35-Y66 AromaticContact CD2-CG 3.9Å; F35-Y66 HydrophobicContact CD2-CG 3.9Å; F35-Y66 AromaticContact CG-CD2 3.8Å; F35-Y66 HydrophobicContact CG-CD2 3.8Å; F35-Y66 AromaticContact CG-CG 3.72Å; F35-Y66 HydrophobicContact CG-CG 3.72Å; F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.1Å
36D98.6Very high97.7Very high14 Ų1447.1 Ų47.18%0.07526%0.263CS..EExtended strand (participates in β ladder)trans-139.3119.9176.1-163.5-26.9000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.16Å; R20-D36 IonicContact CZ-OD2 2.64Å; R20-D36 IonicContact NE-OD1 3.9Å; R20-D36 PolarHBondContact NE-OD1 3.24Å; R20-D36 IonicContact NE-OD2 3.02Å; R20-D36 IonicContact NH2-OD1 2.92Å; R20-D36 PolarHBondContact NH2-OD1 2.95Å; R20-D36 IonicContact NH2-OD2 2.74Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R34-D36 IonicContact NH2-OD2 2.92Å; R34-D36 PolarHBondContact NH2-OD2 2.81Å; D36-D38 PolarHBondContact O-N 2.67Å; D36-D38 PolarHBondContact OD1-N 2.81Å; D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 3.1Å
37S98.3Very high97.6Very high36 Ų3649.2 Ų49.225%0.25227%0.271SS..THydrogen-bonded Turntrans-65.3-22.7-178.867.20000113.4F21 P42F21-S37 PolarHBondContact N-OG 2.98Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 3.22Å; S37-P42 WeakPolarHBondContact O-CG 3.34Å
38D97.4Very high97.5Very high77 Ų7749.4 Ų49.441%0.41227%0.272SS..THydrogen-bonded Turntrans-88.3-3.7-179.3-74.44.7000112.7R13 R20 D36R13-D38 IonicContact CZ-OD1 3.13Å; R13-D38 IonicContact CZ-OD2 2.86Å; R13-D38 IonicContact NH1-OD1 2.71Å; R13-D38 IonicContact NH1-OD2 3.78Å; R13-D38 PolarHBondContact NH1-OD2 2.86Å; R13-D38 IonicContact NH2-OD1 3.4Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.65Å; R13-D38 PolarHBondContact NH2-OD2 2.89Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.5Å; R20-D38 IonicContact NE-OD2 3.71Å; R20-D38 PolarHBondContact NE-OD2 3.35Å; D36-D38 PolarHBondContact O-N 2.67Å; D36-D38 PolarHBondContact OD1-N 2.81Å
39A97.1Very high97.5Very high32 Ų3252.7 Ų52.726%0.26430%0.295SS..SBendtrans-61.3148.8173.900000110.6D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 3.1Å; A39-S41 PolarHBondContact O-N 3.05Å; A39-S41 VanDerWaalsContact O-N 3.13Å; A39-P42 WeakPolarHBondContact O-CD 3.44Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å
40A96.5Very high97.4Very high118 Ų11850.5 Ų50.598%0.97528%0.282SS*.SBendtrans-58-31.1-179.900000113.1
41S96Very high97.4Very high79 Ų7949 Ų4955%0.55227%0.273SS*.SBendtrans-13590.4171-174.20000109A39 R43A39-S41 PolarHBondContact O-N 3.05Å; A39-S41 VanDerWaalsContact O-N 3.13Å; S41-R43 PolarHBondContact O-N 3.38Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97Very high97.3Very high36 Ų3652.4 Ų52.423%0.23429%0.289CS..  trans-64.6113.1-174.6-24.235.3000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.86Å; F35-P42 HydrophobicContact CZ-CB 3.65Å; S37-P42 WeakPolarHBondContact O-CG 3.34Å; A39-P42 WeakPolarHBondContact O-CD 3.44Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.42Å; P42-K67 PolarHBondContact O-NZ 2.75Å
43R97.8Very high97.2Very high150 Ų15058.3 Ų58.357%0.56632%0.316SS*.  trans-147159.8177.461.9-175167.5-179.2-1.7110.7S41 E45 T63S41-R43 PolarHBondContact O-N 3.38Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 4.39Å; R43-E45 PolarHBondContact O-N 3.43Å; R43-T63 HydrophobicContact CB-CG2 4.2Å
44G97.5Very high97.1Very high6 Ų658.8 Ų58.86%0.06232%0.319CS..  trans-64.3129.8168.300000109.6T63G44-T63 PolarHBondContact N-OG1 3.4Å
45E97.8Very high97Very high58 Ų5856.5 Ų56.527%0.27132%0.321SS..EExtended strand (participates in β ladder)trans-117.4131.9-178.9-64.9177.8161.800109.7V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 2.96Å; R34-E45 PolarHBondContact N-O 2.95Å; R34-E45 PolarHBondContact O-N 3.23Å; R43-E45 HydrophobicContact CG-CG 4.39Å; R43-E45 PolarHBondContact O-N 3.43Å; E45-R47 IonicContact OE2-CZ 3.9Å; E45-R47 IonicContact OE2-NH2 3.34Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
46P97.9Very high96.9Very high48 Ų4861 Ų6131%0.31235%0.35SS..EExtended strand (participates in β ladder)trans-65.4144.4173.728-33.7000110.7V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.76Å; P46-E52 HydrophobicContact CB-CG 3.71Å; P46-E52 HydrophobicContact CG-CG 3.94Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.78Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.2Å
47R97.4Very high96.8Very high114 Ų11468.1 Ų68.143%0.4338%0.383SS..  trans-126.6-0.9175-60.1-64.2172-177.2-1113.2Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.12Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 2.82Å; R34-R47 HydrophobicContact CB-CG 3.95Å; E45-R47 IonicContact OE2-CZ 3.9Å; E45-R47 IonicContact OE2-NH2 3.34Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
48A96.2Very high96.8Very high4 Ų466.9 Ų66.93%0.03337%0.373CS..SBendtrans-137.5143.4173.300000110.8F32 W50 V51F32-A48 HydrophobicContact CB-CB 4.11Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.14Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.85Å; A48-V51 WeakPolarHBondContact O-CG1 3.44Å; A48-V51 PolarHBondContact O-N 2.94Å
49P96.1Very high96.8Very high100 Ų10065 Ų6565%0.64936%0.36SS*.Hα-helixtrans-57.8-37.4-177.6-2735.1000114V51 E52P49-V51 PolarHBondContact O-N 2.04Å; P49-E52 WeakPolarHBondContact O-CB 3.04Å; P49-E52 PolarHBondContact O-N 2.92Å; P49-E52 VanDerWaalsContact O-N 3.08Å
50W96.1Very high96.8Very high17 Ų1768.6 Ų68.66%0.06438%0.375CS..Hα-helixtrans-69.9-13.1-175.953.8-107.2000114.5V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.43Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 3.91Å; F32-W50 AromaticContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CH2 3.96Å; F32-W50 AromaticContact CD2-CH2 3.91Å; F32-W50 HydrophobicContact CD2-CH2 3.91Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.14Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.85Å; W50-Q53 WeakPolarHBondContact O-CG 3.41Å; W50-Q53 PolarHBondContact O-NE2 2.84Å; W50-Y170 HydrophobicContact CE3-CD1 4.23Å; W50-Y170 HydrophobicContact CE3-CG 4.44Å; W50-Y170 HydrophobicContact CH2-CD2 4.41Å; W50-Y170 HydrophobicContact CH2-CG 4.06Å; W50-Y170 AromaticContact CZ3-CD1 3.57Å; W50-Y170 HydrophobicContact CZ3-CD1 3.57Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 HydrophobicContact CZ3-CE1 4.28Å; W50-Y170 AromaticContact CZ3-CG 3.53Å; W50-Y170 HydrophobicContact CZ3-CG 3.53Å; W50-N173 HydrophobicContact CB-CB 4.38Å; W50-T177 VanDerWaalsContact CD1-OG1 3.25Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.38Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.13Å; W50-L178 HydrophobicContact CZ2-CG 4.41Å
51V97.2Very high96.9Very high0 Ų068 Ų680%035%0.347CS..Hα-helixtrans-95.6-16172.472.50000112.2F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CB-CG1 4.37Å; F32-V51 HydrophobicContact CD2-CB 4.43Å; F32-V51 HydrophobicContact CD2-CG1 4.5Å; F32-V51 HydrophobicContact CD2-CG2 4.12Å; F32-V51 VanDerWaalsContact O-CG1 3.24Å; F32-V51 WeakPolarHBondContact O-CG1 3.49Å; P46-V51 HydrophobicContact CB-CG1 3.76Å; A48-V51 WeakPolarHBondContact O-CG1 3.44Å; A48-V51 PolarHBondContact O-N 2.94Å; P49-V51 PolarHBondContact O-N 2.04Å; V51-Q53 PolarHBondContact O-N 3.29Å; V51-E54 HydrophobicContact CG2-CG 3.89Å; V51-E54 VanDerWaalsContact O-CB 3.31Å; V51-E54 WeakPolarHBondContact O-CB 3.37Å; V51-E54 WeakPolarHBondContact O-CG 3.46Å; V51-E54 PolarHBondContact O-N 2.81Å; V51-Y58 HydrophobicContact CG2-CE1 4.12Å; V51-W59 HydrophobicContact CG1-CH2 4.08Å; V51-W59 HydrophobicContact CG1-CZ2 4.29Å; V51-W59 HydrophobicContact CG2-CH2 3.97Å; V51-W59 HydrophobicContact CG2-CZ2 4.02Å; V51-W59 WeakPolarHBondContact O-CZ2 3.18Å; V51-Y170 HydrophobicContact CG2-CE1 4.42Å
52E95.6Very high96.9Very high124 Ų12464.6 Ų64.658%0.57932%0.323SS*.Hα-helixtrans-63.7-26179.9-65.7-178.2-177.800112.7P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.71Å; P46-E52 HydrophobicContact CG-CG 3.94Å; P49-E52 WeakPolarHBondContact O-CB 3.04Å; P49-E52 PolarHBondContact O-N 2.92Å; P49-E52 VanDerWaalsContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 2.93Å
53Q94.8Very high97Very high124 Ų12463.3 Ų63.358%0.57932%0.315SS*.THydrogen-bonded Turntrans-70.2-11.3175.166.3-179.812.200114W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.41Å; W50-Q53 PolarHBondContact O-NE2 2.84Å; V51-Q53 PolarHBondContact O-N 3.29Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3Å; Q53-N173 PolarHBondContact NE2-OD1 2.91Å
54E96.6Very high97Very high11 Ų1161.1 Ų61.15%0.05131%0.311CS..SBendtrans-66.3135.6174.8-65.3-61.6160.700110.9V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.89Å; V51-E54 VanDerWaalsContact O-CB 3.31Å; V51-E54 WeakPolarHBondContact O-CB 3.37Å; V51-E54 WeakPolarHBondContact O-CG 3.46Å; V51-E54 PolarHBondContact O-N 2.81Å; E52-E54 PolarHBondContact O-N 2.93Å; E54-Y58 HydrophobicContact CB-CD1 3.49Å; E54-Y58 VanDerWaalsContact CB-CD1 3.49Å; E54-Y58 HydrophobicContact CB-CD2 4.48Å; E54-Y58 HydrophobicContact CB-CE1 4.1Å; E54-Y58 HydrophobicContact CB-CG 3.73Å; E54-Y58 HydrophobicContact CG-CD1 4.04Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.24Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 PolarHBondContact O-NE1 3.09Å; E54-R169 IonicContact OE1-CZ 3.28Å; E54-R169 IonicContact OE1-NE 3.73Å; E54-R169 PolarHBondContact OE1-NE 2.04Å; E54-R169 IonicContact OE1-NH2 2.86Å; E54-R169 PolarHBondContact OE1-NH2 2.82Å; E54-R169 IonicContact OE2-CZ 3.12Å; E54-R169 IonicContact OE2-NE 3.2Å; E54-R169 IonicContact OE2-NH2 2.75Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; E54-N173 PolarHBondContact OE1-ND2 3.01Å
55G95.8Very high97Very high35 Ų3564 Ų6436%0.36132%0.321SS..  trans-70.9169.9-174.200000114.3E57 Y58 W59G55-E57 VanDerWaalsContact C-N 3.25Å; G55-E57 PolarHBondContact O-N 2.83Å; G55-Y58 WeakPolarHBondContact O-CB 3.09Å; G55-Y58 PolarHBondContact O-N 2.9Å; G55-W59 PolarHBondContact O-N 2.88Å
56P96.8Very high97Very high98 Ų9861.7 Ų61.764%0.63631%0.31SS*.Hα-helixtrans-57.5-35.6-178.422.6-33.5000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.71Å; P56-W59 PolarHBondContact O-N 3.27Å; P56-D60 WeakPolarHBondContact O-CB 3.41Å; P56-D60 PolarHBondContact O-N 2.88Å
57E97.3Very high97.1Very high164 Ų16463.3 Ų63.377%0.76631%0.313SS*.Hα-helixtrans-60.8-35177.8-63.3-177.7177.300113G55 R61G55-E57 VanDerWaalsContact C-N 3.25Å; G55-E57 PolarHBondContact O-N 2.83Å; E57-R61 VanDerWaalsContact O-CB 3.23Å; E57-R61 WeakPolarHBondContact O-CB 3.26Å; E57-R61 PolarHBondContact O-N 2.9Å
58Y97.3Very high97.1Very high9 Ų965.2 Ų65.24%0.03532%0.32CS..Hα-helixtrans-64.6-52.4174.3168.3-92.1000110V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CD1 3.49Å; E54-Y58 VanDerWaalsContact CB-CD1 3.49Å; E54-Y58 HydrophobicContact CB-CD2 4.48Å; E54-Y58 HydrophobicContact CB-CE1 4.1Å; E54-Y58 HydrophobicContact CB-CG 3.73Å; E54-Y58 HydrophobicContact CG-CD1 4.04Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.24Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.09Å; G55-Y58 PolarHBondContact O-N 2.9Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.71Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 2.79Å; Y58-R61 PolarHBondContact O-N 2.85Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.32Å; Y58-E62 PolarHBondContact O-N 3.46Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.24Å; Y58-W166 AromaticContact CD2-CZ3 3.67Å; Y58-W166 HydrophobicContact CD2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CE3 4.13Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 AromaticContact CE2-CZ3 3.65Å; Y58-W166 HydrophobicContact CE2-CZ3 3.65Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 2.81Å
59W97.9Very high97.2Very high38 Ų3867.3 Ų67.314%0.14433%0.329CS..Hα-helixtrans-63.8-38.6-177.6-67.8112000113V33 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG2-CZ3 4.2Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.78Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.2Å; V51-W59 HydrophobicContact CG1-CH2 4.08Å; V51-W59 HydrophobicContact CG1-CZ2 4.29Å; V51-W59 HydrophobicContact CG2-CH2 3.97Å; V51-W59 HydrophobicContact CG2-CZ2 4.02Å; V51-W59 WeakPolarHBondContact O-CZ2 3.18Å; E54-W59 PolarHBondContact O-NE1 3.09Å; G55-W59 PolarHBondContact O-N 2.88Å; P56-W59 PolarHBondContact O-N 3.27Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.96Å; W59-T63 PolarHBondContact O-OG1 2.91Å
60D98Very high97.3Very high107 Ų10763.6 Ų63.657%0.57231%0.307SS*.Hα-helixtrans-64.3-46.9174.6-75.8-22000110.8P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.41Å; P56-D60 PolarHBondContact O-N 2.88Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 2.79Å; D60-T63 PolarHBondContact O-N 3.12Å; D60-Q64 VanDerWaalsContact O-CG 3.31Å; D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 3.22Å
61R97.3Very high97.4Very high105 Ų10569.3 Ų69.340%0.39633%0.334SS..Hα-helixtrans-62.6-46.5178.7-175.3-177.765.7-145.1-6.5112.2E57 Y58 Q64 K65E57-R61 VanDerWaalsContact O-CB 3.23Å; E57-R61 WeakPolarHBondContact O-CB 3.26Å; E57-R61 PolarHBondContact O-N 2.9Å; Y58-R61 PolarHBondContact O-N 2.85Å; R61-Q64 PolarHBondContact O-N 2.97Å; R61-K65 WeakPolarHBondContact O-CG 3.47Å; R61-K65 PolarHBondContact O-N 3.03Å
62E97.4Very high97.4Very high8 Ų871.4 Ų71.44%0.03735%0.351CS..Hα-helixtrans-65.2-42.5178.2-65.6-44.7116.200111Y58 Q64 K65 Y66Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.32Å; Y58-E62 PolarHBondContact O-N 3.46Å; E62-Q64 VanDerWaalsContact C-N 3.3Å; E62-Q64 PolarHBondContact O-N 3.35Å; E62-K65 WeakPolarHBondContact O-CB 3.35Å; E62-K65 PolarHBondContact O-N 3.37Å; E62-K65 WeakPolarHBondContact OE1-CE 3.39Å; E62-K65 IonicContact OE1-NZ 3.61Å; E62-K65 PolarHBondContact OE1-NZ 3.06Å; E62-K65 WeakPolarHBondContact OE2-CD 3.33Å; E62-K65 IonicContact OE2-NZ 2.72Å; E62-K65 PolarHBondContact OE2-NZ 3.25Å; E62-Y66 HydrophobicContact CB-CE2 4.02Å; E62-Y66 WeakPolarHBondContact O-CD2 3.37Å; E62-Y66 PolarHBondContact O-N 2.97Å
63T98.4Very high97.5Very high10 Ų1065.8 Ų65.86%0.06133%0.326CS..Hα-helixtrans-56.5-43.7173.8-64.10000112.1R43 G44 W59 D60 Y66 K67R43-T63 HydrophobicContact CB-CG2 4.2Å; G44-T63 PolarHBondContact N-OG1 3.4Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.96Å; W59-T63 PolarHBondContact O-OG1 2.91Å; D60-T63 PolarHBondContact O-N 3.12Å; T63-Y66 PolarHBondContact O-N 3.18Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3.22Å
64Q98.3Very high97.7Very high103 Ų10364.8 Ų64.848%0.48132%0.316SS..Hα-helixtrans-69.2-31.4177-67.6-57.9-28.200112.9D60 R61 E62 R68D60-Q64 VanDerWaalsContact O-CG 3.31Å; D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 3.22Å; R61-Q64 PolarHBondContact O-N 2.97Å; E62-Q64 VanDerWaalsContact C-N 3.3Å; E62-Q64 PolarHBondContact O-N 3.35Å; Q64-R68 WeakPolarHBondContact O-CB 3.24Å; Q64-R68 WeakPolarHBondContact O-CG 3.39Å; Q64-R68 PolarHBondContact O-N 2.88Å; Q64-R68 VanDerWaalsContact O-N 3.1Å; Q64-R68 PolarHBondContact O-NE 3.01Å
65K97.3Very high97.7Very high66 Ų6667.9 Ų67.929%0.28734%0.336SS..Hα-helixtrans-64.3-48.9171.5-72.8172.5179.4172.80110.8R61 E62 K67 R68 Q69R61-K65 WeakPolarHBondContact O-CG 3.47Å; R61-K65 PolarHBondContact O-N 3.03Å; E62-K65 WeakPolarHBondContact O-CB 3.35Å; E62-K65 PolarHBondContact O-N 3.37Å; E62-K65 WeakPolarHBondContact OE1-CE 3.39Å; E62-K65 IonicContact OE1-NZ 3.61Å; E62-K65 PolarHBondContact OE1-NZ 3.06Å; E62-K65 WeakPolarHBondContact OE2-CD 3.33Å; E62-K65 IonicContact OE2-NZ 2.72Å; E62-K65 PolarHBondContact OE2-NZ 3.25Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 2.81Å; K65-R68 PolarHBondContact O-N 2.65Å; K65-Q69 PolarHBondContact O-N 3.14Å
66Y98.4Very high97.8Very high11 Ų1168.2 Ų68.24%0.04333%0.333CS..Hα-helixtrans-59.5-43.1177.8-62.5-49.4000112.5F21 S23 V33 F35 E62 T63 R68 Q69 A70F21-Y66 HydrophobicContact CE1-CD1 4.44Å; S23-Y66 VanDerWaalsContact OG-CE1 3.24Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.38Å; V33-Y66 HydrophobicContact CG2-CE2 4.14Å; V33-Y66 VanDerWaalsContact CG2-OH 3.26Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.32Å; F35-Y66 HydrophobicContact CB-CD1 4.19Å; F35-Y66 HydrophobicContact CB-CD2 3.59Å; F35-Y66 HydrophobicContact CB-CE2 4.02Å; F35-Y66 HydrophobicContact CB-CG 3.69Å; F35-Y66 HydrophobicContact CD1-CG 4.35Å; F35-Y66 AromaticContact CD2-CD2 3.67Å; F35-Y66 HydrophobicContact CD2-CD2 3.67Å; F35-Y66 AromaticContact CD2-CG 3.9Å; F35-Y66 HydrophobicContact CD2-CG 3.9Å; F35-Y66 AromaticContact CG-CD2 3.8Å; F35-Y66 HydrophobicContact CG-CD2 3.8Å; F35-Y66 AromaticContact CG-CG 3.72Å; F35-Y66 HydrophobicContact CG-CG 3.72Å; E62-Y66 HydrophobicContact CB-CE2 4.02Å; E62-Y66 WeakPolarHBondContact O-CD2 3.37Å; E62-Y66 PolarHBondContact O-N 2.97Å; T63-Y66 PolarHBondContact O-N 3.18Å; Y66-R68 PolarHBondContact O-N 3.39Å; Y66-Q69 PolarHBondContact O-N 3.28Å; Y66-A70 WeakPolarHBondContact O-CB 3.2Å; Y66-A70 PolarHBondContact O-N 2.68Å
67K98.3Very high97.9Very high82 Ų8264 Ų6436%0.35731%0.305SS..Hα-helixtrans-62.6-40.2176.7-73.6177.4178.9176.60112.7F35 P42 T63 K65 Q71F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.1Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.42Å; P42-K67 PolarHBondContact O-NZ 2.75Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3.22Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 2.81Å; K67-Q71 WeakPolarHBondContact O-CG 3.42Å; K67-Q71 PolarHBondContact O-N 3.39Å
68R98.2Very high97.9Very high154 Ų15463.3 Ų63.358%0.58130%0.295SS*.Hα-helixtrans-66.9-41.6174.7-75.6-175.7-69.2160.7-3.3111.9Q64 K65 Y66 Q71 A72Q64-R68 WeakPolarHBondContact O-CB 3.24Å; Q64-R68 WeakPolarHBondContact O-CG 3.39Å; Q64-R68 PolarHBondContact O-N 2.88Å; Q64-R68 VanDerWaalsContact O-N 3.1Å; Q64-R68 PolarHBondContact O-NE 3.01Å; K65-R68 PolarHBondContact O-N 2.65Å; Y66-R68 PolarHBondContact O-N 3.39Å; R68-Q71 PolarHBondContact O-N 2.88Å; R68-A72 PolarHBondContact O-N 3.26Å
69Q98.2Very high97.9Very high47 Ų4766 Ų6622%0.2231%0.31CS..Hα-helixtrans-63.4-45.2176.6-17061.949.900111.3F21 K65 Y66 Q71 A72 D73F21-Q69 HydrophobicContact CE2-CB 4.23Å; F21-Q69 HydrophobicContact CE2-CG 3.73Å; F21-Q69 HydrophobicContact CZ-CB 3.9Å; F21-Q69 HydrophobicContact CZ-CG 3.73Å; K65-Q69 PolarHBondContact O-N 3.14Å; Y66-Q69 PolarHBondContact O-N 3.28Å; Q69-Q71 VanDerWaalsContact C-N 3.27Å; Q69-Q71 PolarHBondContact O-N 2.93Å; Q69-A72 WeakPolarHBondContact O-CB 3.42Å; Q69-A72 PolarHBondContact O-N 3.3Å; Q69-D73 PolarHBondContact NE2-OD1 3.38Å; Q69-D73 PolarHBondContact O-N 3.06Å
70A98.3Very high97.9Very high23 Ų2364.4 Ų64.419%0.1930%0.304CS..Hα-helixtrans-56.7-4017600000112.6F21 Y66 R74F21-A70 HydrophobicContact CB-CB 3.64Å; F21-A70 HydrophobicContact CD1-CB 3.73Å; F21-A70 HydrophobicContact CD2-CB 4.1Å; F21-A70 HydrophobicContact CE1-CB 4.42Å; F21-A70 HydrophobicContact CG-CB 3.55Å; Y66-A70 WeakPolarHBondContact O-CB 3.2Å; Y66-A70 PolarHBondContact O-N 2.68Å; A70-R74 WeakPolarHBondContact O-CB 3.12Å; A70-R74 PolarHBondContact O-N 2.98Å
71Q97.9Very high97.8Very high136 Ų13662.1 Ų62.164%0.63629%0.288SS*.Hα-helixtrans-67.5-42.5174.6-72.3178.9-11.600112.3K67 R68 Q69 R74 V75K67-Q71 WeakPolarHBondContact O-CG 3.42Å; K67-Q71 PolarHBondContact O-N 3.39Å; R68-Q71 PolarHBondContact O-N 2.88Å; Q69-Q71 VanDerWaalsContact C-N 3.27Å; Q69-Q71 PolarHBondContact O-N 2.93Å; Q71-R74 PolarHBondContact O-N 2.95Å; Q71-V75 WeakPolarHBondContact O-CG2 3.34Å; Q71-V75 PolarHBondContact O-N 2.98Å
72A97.5Very high97.8Very high44 Ų4459.1 Ų59.136%0.36429%0.29SS..Hα-helixtrans-63-42.3176.600000111.8R68 Q69 V75 S76R68-A72 PolarHBondContact O-N 3.26Å; Q69-A72 WeakPolarHBondContact O-CB 3.42Å; Q69-A72 PolarHBondContact O-N 3.3Å; A72-V75 PolarHBondContact O-N 3.46Å; A72-S76 WeakPolarHBondContact O-CB 3.4Å; A72-S76 PolarHBondContact O-N 3.45Å; A72-S76 PolarHBondContact O-OG 3.49Å
73D98Very high97.9Very high7 Ų761.4 Ų61.44%0.03730%0.298CS..Hα-helixtrans-68.7-37.1179.2-73.4-0.2000111.8A10 F21 Q69 V75 S76 L77 L94A10-D73 HydrophobicContact CB-CB 3.64Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å; Q69-D73 PolarHBondContact NE2-OD1 3.38Å; Q69-D73 PolarHBondContact O-N 3.06Å; D73-V75 VanDerWaalsContact C-N 3.32Å; D73-V75 PolarHBondContact O-N 3.44Å; D73-S76 PolarHBondContact O-N 2.92Å; D73-L77 WeakPolarHBondContact O-CB 3.38Å; D73-L77 WeakPolarHBondContact O-CG 3.47Å; D73-L77 PolarHBondContact O-N 3.29Å; D73-L94 HydrophobicContact CB-CD2 4.15Å
74R97.8Very high97.8Very high103 Ų10364 Ų6439%0.38931%0.308SS..Hα-helixtrans-57-46.3171.1174.7-170.7169.2164.415111.6E18 P19 A70 Q71 S76 R78E18-R74 IonicContact OE1-CZ 3.16Å; E18-R74 IonicContact OE1-NE 3.94Å; E18-R74 IonicContact OE1-NH1 2.99Å; E18-R74 PolarHBondContact OE1-NH1 3Å; E18-R74 IonicContact OE1-NH2 2.81Å; E18-R74 PolarHBondContact OE1-NH2 3.38Å; E18-R74 VanDerWaalsContact OE2-CD 3.29Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 2.62Å; E18-R74 IonicContact OE2-NE 3.66Å; E18-R74 PolarHBondContact OE2-NE 3.3Å; E18-R74 IonicContact OE2-NH1 3.85Å; E18-R74 PolarHBondContact OE2-NH1 3.47Å; E18-R74 VanDerWaalsContact OE2-NH1 3.16Å; E18-R74 IonicContact OE2-NH2 3.52Å; E18-R74 PolarHBondContact OE2-NH2 2.92Å; P19-R74 HydrophobicContact CG-CB 4.35Å; P19-R74 HydrophobicContact CG-CG 4.17Å; A70-R74 WeakPolarHBondContact O-CB 3.12Å; A70-R74 PolarHBondContact O-N 2.98Å; Q71-R74 PolarHBondContact O-N 2.95Å; R74-S76 VanDerWaalsContact C-N 3.34Å; R74-R78 PolarHBondContact O-N 2.86Å
75V97.6Very high97.8Very high75 Ų7566.3 Ų66.346%0.45532%0.323SS..Hα-helixtrans-66.9-40.3177.3174.30000110.4Q71 A72 D73 R78 N79Q71-V75 WeakPolarHBondContact O-CG2 3.34Å; Q71-V75 PolarHBondContact O-N 2.98Å; A72-V75 PolarHBondContact O-N 3.46Å; D73-V75 VanDerWaalsContact C-N 3.32Å; D73-V75 PolarHBondContact O-N 3.44Å; V75-R78 PolarHBondContact O-N 3.42Å; V75-N79 PolarHBondContact O-N 3.47Å; V75-N79 PolarHBondContact O-ND2 3.39Å
76S98Very high97.8Very high43 Ų4366 Ų6630%0.30132%0.322SS..Hα-helixtrans-63-44.9178.9-60.30000111.9A72 D73 R74 R78 N79 L80A72-S76 WeakPolarHBondContact O-CB 3.4Å; A72-S76 PolarHBondContact O-N 3.45Å; A72-S76 PolarHBondContact O-OG 3.49Å; D73-S76 PolarHBondContact O-N 2.92Å; R74-S76 VanDerWaalsContact C-N 3.34Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 3.44Å; S76-N79 PolarHBondContact O-N 3.35Å; S76-N79 VanDerWaalsContact O-N 3.09Å; S76-L80 WeakPolarHBondContact O-CB 3.31Å; S76-L80 VanDerWaalsContact O-CG 3.22Å; S76-L80 WeakPolarHBondContact O-CG 3.47Å; S76-L80 PolarHBondContact O-N 3.29Å
77L98.3Very high97.6Very high9 Ų968.2 Ų68.25%0.04734%0.34CS..Hα-helixtrans-56-41.8174-77167.7000112A10 P19 D73 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.9Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.87Å; D73-L77 WeakPolarHBondContact O-CB 3.38Å; D73-L77 WeakPolarHBondContact O-CG 3.47Å; D73-L77 PolarHBondContact O-N 3.29Å; L77-R81 WeakPolarHBondContact O-CB 3.32Å; L77-R81 PolarHBondContact O-N 2.92Å; L77-R81 VanDerWaalsContact O-N 3.07Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; L77-L94 HydrophobicContact CD2-CB 3.67Å; L77-L94 HydrophobicContact CG-CB 4.09Å; L77-Y117 HydrophobicContact CD2-CE2 4.04Å
78R96.8Very high97.3Very high149 Ų14970.8 Ų70.856%0.56235%0.353SS*.Hα-helixtrans-64.8-43.5175.6-176.3-174.7-69.7166.3-3.3111.9R74 V75 S76 G82R74-R78 PolarHBondContact O-N 2.86Å; V75-R78 PolarHBondContact O-N 3.42Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 3.44Å; R78-G82 PolarHBondContact O-N 3.28Å
79N97.6Very high97Very high65 Ų6569.4 Ų69.435%0.34836%0.357SS..Hα-helixtrans-65.4-46.5179.6-69.2-22000111.5V75 S76 G82 Y83V75-N79 PolarHBondContact O-N 3.47Å; V75-N79 PolarHBondContact O-ND2 3.39Å; S76-N79 PolarHBondContact O-N 3.35Å; S76-N79 VanDerWaalsContact O-N 3.09Å; N79-G82 CarbonylContact O-C 3.57Å; N79-G82 WeakPolarHBondContact O-CA 3.49Å; N79-G82 PolarHBondContact O-N 2.92Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 HydrophobicContact CB-CE2 4.45Å; N79-Y83 WeakPolarHBondContact O-CD1 3.37Å; N79-Y83 VanDerWaalsContact O-CG 3.32Å; N79-Y83 PolarHBondContact O-N 3.48Å
80L98.1Very high96.9Very high5 Ų570.3 Ų70.33%0.02637%0.366CS..Hα-helixtrans-59.7-49179.6-71164.9000110.9S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.31Å; S76-L80 VanDerWaalsContact O-CG 3.22Å; S76-L80 WeakPolarHBondContact O-CG 3.47Å; S76-L80 PolarHBondContact O-N 3.29Å; L80-G82 PolarHBondContact O-N 3.48Å; L80-Y83 PolarHBondContact O-N 3.18Å; L80-Y84 HydrophobicContact CD2-CE2 4.24Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 3.15Å; L80-L94 HydrophobicContact CD1-CD1 3.89Å; L80-L94 HydrophobicContact CD1-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CD1 4.41Å; L80-Y117 HydrophobicContact CB-CD2 4.08Å; L80-Y117 HydrophobicContact CB-CE1 4.08Å; L80-Y117 HydrophobicContact CB-CE2 3.71Å; L80-Y117 HydrophobicContact CB-CG 4.4Å; L80-Y117 HydrophobicContact CD1-CD2 3.52Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 4.03Å; L80-Y117 HydrophobicContact CD2-CG 4.49Å; L80-Y117 HydrophobicContact CG-CD2 4.3Å; L80-Y117 HydrophobicContact CG-CE2 4.38Å; L80-Y122 HydrophobicContact CD2-CD1 4.31Å; L80-Y122 HydrophobicContact CD2-CD2 3.99Å; L80-Y122 HydrophobicContact CD2-CE1 3.74Å; L80-Y122 HydrophobicContact CD2-CE2 3.35Å; L80-Y122 HydrophobicContact CD2-CG 4.42Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å
81R97.2Very high96.8Very high59 Ų5972.3 Ų72.322%0.22338%0.378CS..Hα-helixtrans-52.5-41.8173.7-172.2-172.264.8176.79.6112.1L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.32Å; L77-R81 PolarHBondContact O-N 2.92Å; L77-R81 VanDerWaalsContact O-N 3.07Å; R81-N85 PolarHBondContact O-N 2.92Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 PolarHBondContact O-N 3.5Å; R81-E88 IonicContact CZ-OE1 3.47Å; R81-E88 IonicContact NH1-OE1 2.81Å; R81-E88 PolarHBondContact NH1-OE1 2.64Å; R81-E88 IonicContact NH2-OE1 3.11Å; R81-E88 PolarHBondContact NH2-OE1 2.87Å
82G97.2Very high96.8Very high43 Ų4366.1 Ų66.144%0.44335%0.35SS..Hα-helixtrans-66.1-45.817500000113.5R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.28Å; N79-G82 CarbonylContact O-C 3.57Å; N79-G82 WeakPolarHBondContact O-CA 3.49Å; N79-G82 PolarHBondContact O-N 2.92Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 3.48Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.49Å; G82-N85 PolarHBondContact O-N 3.04Å; G82-N85 VanDerWaalsContact O-N 3.14Å
83Y97.9Very high96.9Very high55 Ų5565.9 Ų65.922%0.21634%0.344CS..Hα-helixtrans-61.4-36179.4-62.1-17.4000112.7N79 L80 I141 K145N79-Y83 HydrophobicContact CB-CE2 4.45Å; N79-Y83 WeakPolarHBondContact O-CD1 3.37Å; N79-Y83 VanDerWaalsContact O-CG 3.32Å; N79-Y83 PolarHBondContact O-N 3.48Å; L80-Y83 PolarHBondContact O-N 3.18Å; Y83-I141 HydrophobicContact CD1-CD1 4.12Å; Y83-I141 HydrophobicContact CE1-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.26Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; Y83-K145 PolarHBondContact OH-NZ 3.38Å
84Y97.9Very high96.9Very high66 Ų6666 Ų6626%0.25934%0.344SS..THydrogen-bonded Turntrans-913.1178.7-68.9-71000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.24Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 3.15Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.49Å; Y84-Q86 PolarHBondContact O-N 2.79Å; Y84-Y117 AromaticContact CD2-CD1 3.81Å; Y84-Y117 HydrophobicContact CD2-CD1 3.81Å; Y84-Y117 AromaticContact CD2-CE1 3.58Å; Y84-Y117 HydrophobicContact CD2-CE1 3.58Å; Y84-Y117 AromaticContact CE2-CD1 3.59Å; Y84-Y117 HydrophobicContact CE2-CD1 3.59Å; Y84-Y117 AromaticContact CE2-CE1 3.89Å; Y84-Y117 HydrophobicContact CE2-CE1 3.89Å; Y84-Y117 HydrophobicContact CG-CE1 4.49Å; Y84-Y122 HydrophobicContact CE2-CD2 4.37Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.48Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.14Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.27Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.72Å; Y84-D136 VanDerWaalsContact OH-OD1 3.14Å; Y84-D136 PolarHBondContact OH-OD2 2.89Å; Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å
85N96.9Very high97Very high150 Ų15065 Ų6580%0.80234%0.344SS*.THydrogen-bonded Turntrans51.640.5-177-56.3-61.1000113.3R81 G82R81-N85 PolarHBondContact O-N 2.92Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 3.04Å; G82-N85 VanDerWaalsContact O-N 3.14Å
86Q97.1Very high97Very high59 Ų5963.7 Ų63.728%0.27633%0.331SS..  trans-87.2154.6-177-69.9168.4-36.300111.6R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 PolarHBondContact O-N 3.5Å; Y84-Q86 PolarHBondContact O-N 2.79Å; Q86-H92 PolarHBondContact NE2-CE1 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 2.9Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; Q86-Y117 VanDerWaalsContact OE1-CE1 3.31Å; Q86-Y117 PolarHBondContact OE1-OH 2.94Å; Q86-D118 PolarHBondContact NE2-OD2 3.29Å
87S94.8Very high97.1Very high58 Ų5862.7 Ų62.741%0.40632%0.322SS..  trans-74.6155.7-177.769.60000112.6D89 V90S87-D89 WeakPolarHBondContact CB-OD1 3.3Å; S87-D89 PolarHBondContact OG-OD1 3.28Å; S87-V90 VanDerWaalsContact OG-CG2 3.23Å; S87-V90 WeakPolarHBondContact OG-CG2 3.45Å
88E91.9Very high97Very high136 Ų13662.6 Ų62.664%0.63632%0.322SS*.THydrogen-bonded Turntrans-79.4-18.9-175.4-57.5-154.5130.700114.3P14 R81P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.33Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; R81-E88 IonicContact CZ-OE1 3.47Å; R81-E88 IonicContact NH1-OE1 2.81Å; R81-E88 PolarHBondContact NH1-OE1 2.64Å; R81-E88 IonicContact NH2-OE1 3.11Å; R81-E88 PolarHBondContact NH2-OE1 2.87Å
89D92.8Very high97.1Very high126 Ų12655.5 Ų55.567%0.67430%0.295SS*.THydrogen-bonded Turntrans-86.3-8-176.563.2-38.9000113.4S87S87-D89 WeakPolarHBondContact CB-OD1 3.3Å; S87-D89 PolarHBondContact OG-OD1 3.28Å
90V94.6Very high97.2Very high66 Ų6652.4 Ų52.440%0.428%0.278SS..SBendtrans-94.6138179.3176.30000111.3P14 S87 H92P14-V90 WeakPolarHBondContact CG-O 3.17Å; S87-V90 VanDerWaalsContact OG-CG2 3.23Å; S87-V90 WeakPolarHBondContact OG-CG2 3.45Å; V90-H92 PolarHBondContact O-CD2 3.23Å; V90-H92 VanDerWaalsContact O-CD2 3.29Å
91S97.5Very high97.2Very high64 Ų6453.4 Ų53.445%0.44828%0.284SS..  trans-77.8135174.1178.80000110.2S12S12-S91 PolarHBondContact O-OG 3.48Å
92H98.4Very high97.2Very high7 Ų750.7 Ų50.73%0.03227%0.273CS..  trans-127.8151.1-179.5-65.5-70.8000110.8V11 S12 L77 Q86 V90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.34Å; S12-H92 PolarHBondContact N-O 3.13Å; S12-H92 PolarHBondContact OG-N 2.81Å; S12-H92 PolarHBondContact OG-O 2.87Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; Q86-H92 PolarHBondContact NE2-CE1 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 2.9Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; V90-H92 PolarHBondContact O-CD2 3.23Å; V90-H92 VanDerWaalsContact O-CD2 3.29Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.28Å; H92-Y117 AromaticContact CG-CZ 3.95Å; H92-Y117 AromaticContact ND1-CZ 3.91Å; H92-Y117 PolarHBondContact ND1-OH 2.89Å; H92-D118 VanDerWaalsContact CA-OD1 3.23Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 3.49Å; H92-D118 IonicContact CG-OD1 3.65Å; H92-D118 IonicContact CG-OD2 2.65Å; H92-D118 IonicContact ND1-OD1 2.77Å; H92-D118 IonicContact ND1-OD2 2.95Å; H92-D118 PolarHBondContact ND1-OD2 2.95Å
93T98.7Very high97.2Very high39 Ų3949 Ų4924%0.23926%0.257CS..EExtended strand (participates in β ladder)trans-121.3128.5-176.7-55.80000110.3T9 A10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.14Å; A10-T93 WeakPolarHBondContact O-CA 3.34Å; V11-T93 HydrophobicContact CG2-CG2 4.22Å; T93-Q95 HydrophobicContact CG2-CG 3.94Å; T93-Y117 CarbonylContact O-C 3.58Å; T93-Y117 WeakPolarHBondContact O-CA 3.34Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; T93-D118 PolarHBondContact N-OD1 2.91Å; T93-D118 PolarHBondContact O-N 3.45Å
94L98.8Very high96.9Very high10 Ų1052.6 Ų52.65%0.05229%0.286CS..EExtended strand (participates in β ladder)trans-114.3127.4169.717562.7000108.1T9 A10 D73 L77 L80 A116T9-L94 WeakPolarHBondContact CA-O 3.44Å; A10-L94 HydrophobicContact CB-CB 4.43Å; A10-L94 PolarHBondContact N-O 2.83Å; A10-L94 PolarHBondContact O-N 3.1Å; D73-L94 HydrophobicContact CB-CD2 4.15Å; L77-L94 HydrophobicContact CD2-CB 3.67Å; L77-L94 HydrophobicContact CG-CB 4.09Å; L80-L94 HydrophobicContact CD1-CD1 3.89Å; L80-L94 HydrophobicContact CD1-CD2 4.26Å; L94-A116 WeakPolarHBondContact CD1-O 3.44Å
95Q98.8Very high96.6Very high81 Ų8154.3 Ų54.338%0.37930%0.3SS..EExtended strand (participates in β ladder)trans-121.5143.4177.4-65.3171.9-82.800109.1D8 T9 T93 S115 A116D8-Q95 CarbonylContact O-C 3.57Å; D8-Q95 VanDerWaalsContact O-CA 3.3Å; D8-Q95 WeakPolarHBondContact O-CA 3.44Å; T9-Q95 HydrophobicContact CG2-CG 4.1Å; T93-Q95 HydrophobicContact CG2-CG 3.94Å; Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 WeakPolarHBondContact O-CA 3.38Å; Q95-A116 HydrophobicContact CB-CB 4.45Å; Q95-A116 PolarHBondContact N-O 2.72Å; Q95-A116 PolarHBondContact O-N 2.59Å
96R98.5Very high96.4Very high48 Ų4848.1 Ų48.118%0.18127%0.271CS..EExtended strand (participates in β ladder)trans-134.9134.7172.7176.6171.7171.9-110.77.4110F7 D8 D113 Q114F7-R96 WeakPolarHBondContact CA-O 3.39Å; D8-R96 HydrophobicContact CB-CB 4.28Å; D8-R96 PolarHBondContact N-O 2.63Å; D8-R96 PolarHBondContact O-N 2.87Å; D8-R96 IonicContact OD2-NH1 2.94Å; R96-D113 IonicContact CZ-OD1 3.6Å; R96-D113 IonicContact NE-OD1 3.47Å; R96-D113 PolarHBondContact NE-OD1 2.93Å; R96-D113 IonicContact NE-OD2 3.47Å; R96-D113 IonicContact NH2-OD1 2.67Å; R96-D113 PolarHBondContact NH2-OD1 2.99Å; R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.3Å
97M98.6Very high96.3Very high22 Ų2253.4 Ų53.411%0.10829%0.289CS..EExtended strand (participates in β ladder)trans-115.6128.7168.7-173.8-79.7-73.200108.4Y6 F7 Y112 D113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.2Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 VanDerWaalsContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.06Å; M97-Y112 HydrophobicContact CE-CD1 3.86Å; M97-Y112 HydrophobicContact CE-CG 3.95Å; M97-Y112 HydrophobicContact SD-CG 4.36Å; M97-D113 WeakPolarHBondContact O-CA 3.04Å; M97-Q114 HydrophobicContact CB-CG 4.08Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 PolarHBondContact N-O 3.43Å; M97-Q114 PolarHBondContact O-N 3.31Å
98S98Very high96.4Very high7 Ų753.1 Ų53.15%0.04928%0.283CS..EExtended strand (participates in β ladder)trans-138.9150.9174.763.90000110.8R5 Y6 Y112R5-S98 CarbonylContact C-O 3.54Å; R5-S98 WeakPolarHBondContact CA-O 3.34Å; Y6-S98 PolarHBondContact N-O 3.44Å; Y6-S98 PolarHBondContact O-N 3.49Å; S98-Y112 VanDerWaalsContact CA-O 3.24Å; S98-Y112 WeakPolarHBondContact CA-O 3.38Å
99G98.2Very high96.7Very high0 Ų052.6 Ų52.60%028%0.284CS..EExtended strand (participates in β ladder)trans161.6-176.5-178.500000114.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.46Å; G99-G111 CarbonylContact O-C 3.58Å; G99-G111 WeakPolarHBondContact O-CA 3.43Å; G99-Y112 PolarHBondContact N-O 3Å; G99-Y112 PolarHBondContact O-N 2.93Å; G99-L159 WeakPolarHBondContact O-CD2 3.39Å
100C98.6Very high96.9Very high0 Ų051.1 Ų51.10%027%0.268CS..EExtended strand (participates in β ladder)trans-139.3149-177.455.10000111.5S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.46Å; M4-C100 PolarHBondContact N-O 3.38Å; M4-C100 PolarHBondContact O-N 3.01Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.31Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.4Å; C100-C163 PolarHBondContact N-SG 3.15Å; C100-C163 VanDerWaalsContact N-SG 3.35Å; C100-C163 WeakPolarHBondContact SG-CB 3.24Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.14Å
101D98.4Very high97.1Very high25 Ų2548.2 Ų48.213%0.13425%0.252CS..EExtended strand (participates in β ladder)trans-112.3137.3173.8-64.3-1.8000109.4H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.42Å; H2-D101 WeakPolarHBondContact O-CA 3.38Å; S3-D101 WeakPolarHBondContact CB-OD1 3.19Å; R5-D101 IonicContact CZ-OD1 2.71Å; R5-D101 IonicContact NE-OD1 3.65Å; R5-D101 PolarHBondContact NE-OD1 2.94Å; R5-D101 VanDerWaalsContact NE-OD1 3.11Å; R5-D101 IonicContact NH2-OD1 3.04Å; R5-D101 PolarHBondContact NH2-OD1 3Å; R5-D101 IonicContact NH2-OD2 2.65Å; R5-D101 PolarHBondContact NH2-OD2 3.21Å; D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 3.47Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.47Å; D101-R110 PolarHBondContact O-N 3.33Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.24Å; D101-Y112 PolarHBondContact OD2-OH 2.94Å
102L98Very high97.1Very high2 Ų246.9 Ų46.91%0.0124%0.237CC..EExtended strand (participates in β ladder)trans-109.3134.9175.1-55.2-176.8000111S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.27Å; S1-L102 WeakPolarHBondContact CB-O 3.38Å; H2-L102 PolarHBondContact N-O 3.19Å; H2-L102 VanDerWaalsContact N-O 3.1Å; H2-L102 PolarHBondContact O-N 2.84Å; L102-R107 CarbonylContact C-O 3.54Å; L102-R107 VanDerWaalsContact CA-O 3.24Å; L102-R107 WeakPolarHBondContact CA-O 3.35Å; L102-V164 HydrophobicContact CD1-CG1 4.46Å; L102-V164 HydrophobicContact CD2-CB 4.18Å; L102-V164 HydrophobicContact CD2-CG1 3.81Å; L102-V164 HydrophobicContact CD2-CG2 3.83Å; L102-L167 HydrophobicContact CB-CD2 4.48Å; L102-L167 HydrophobicContact CD1-CB 4.21Å; L102-L167 HydrophobicContact CD1-CD2 3.66Å; L102-L167 HydrophobicContact CD1-CG 3.73Å; L102-L167 HydrophobicContact CG-CD2 3.57Å; L102-L167 HydrophobicContact CG-CG 4.23Å; L102-R168 HydrophobicContact CD1-CG 3.98Å
103G95.9Very high97.1Very high9 Ų947.1 Ų47.19%0.09324%0.239CC..  trans-65.8171.1166.700000112.1D105 G106 R107G103-D105 PolarHBondContact O-N 3.09Å; G103-G106 WeakPolarHBondContact O-CA 3.23Å; G103-G106 PolarHBondContact O-N 2.83Å; G103-R107 PolarHBondContact N-O 2.95Å
104P92.5Very high97.1Very high129 Ų12949 Ų4984%0.83825%0.245SC*.THydrogen-bonded Turntrans-58.8-24.8175.1-23.334.1000114G106P104-G106 PolarHBondContact O-N 3.19Å
105D92.7Very high97.1Very high103 Ų10349.5 Ų49.555%0.55125%0.25SC*.THydrogen-bonded Turntrans-79.72.5174.368.8-14.5000113.3G103 R107G103-D105 PolarHBondContact O-N 3.09Å; D105-R107 PolarHBondContact O-N 3.43Å; D105-R107 WeakPolarHBondContact OD1-CB 3.37Å; D105-R107 PolarHBondContact OD1-N 2.95Å; D105-R107 WeakPolarHBondContact OD2-CD 3.35Å; D105-R107 WeakPolarHBondContact OD2-CG 3.39Å; D105-R107 IonicContact OD2-NE 3.14Å
106G91.4Very high97.1Very high19 Ų1946.4 Ų46.420%0.19624%0.238CC..SBendtrans72.69.5-179.100000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.23Å; G103-G106 PolarHBondContact O-N 2.83Å; P104-G106 PolarHBondContact O-N 3.19Å; G106-R168 VanDerWaalsContact O-CZ 3.29Å; G106-R168 PolarHBondContact O-NE 2.84Å; G106-R168 PolarHBondContact O-NH2 3.38Å
107R95.4Very high97.1Very high171 Ų17144.7 Ų44.765%0.64523%0.231SC*.SBendtrans-88.4154.4177.8-62.4-173.8-176.4170.4-1.8111.4L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.54Å; L102-R107 VanDerWaalsContact CA-O 3.24Å; L102-R107 WeakPolarHBondContact CA-O 3.35Å; G103-R107 PolarHBondContact N-O 2.95Å; D105-R107 PolarHBondContact O-N 3.43Å; D105-R107 WeakPolarHBondContact OD1-CB 3.37Å; D105-R107 PolarHBondContact OD1-N 2.95Å; D105-R107 WeakPolarHBondContact OD2-CD 3.35Å; D105-R107 WeakPolarHBondContact OD2-CG 3.39Å; D105-R107 IonicContact OD2-NE 3.14Å; R107-L109 PolarHBondContact O-N 2.82Å; R107-L109 VanDerWaalsContact O-N 3.15Å
108L97.5Very high97.1Very high52 Ų5246.7 Ų46.727%0.27224%0.242SC..EExtended strand (participates in β ladder)trans-58.7119.2175-176.372.5000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; L108-L129 HydrophobicContact CD2-CD1 4.19Å; L108-E160 HydrophobicContact CD2-CB 4.39Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å
109L97.3Very high97Very high125 Ų12549.1 Ų49.165%0.65427%0.269SS*.EExtended strand (participates in β ladder)trans-90.8-44.9171-176.666.1000110.3D101 R107D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 3.47Å; R107-L109 PolarHBondContact O-N 2.82Å; R107-L109 VanDerWaalsContact O-N 3.15Å
110R97.2Very high97.1Very high94 Ų9456.9 Ų56.936%0.35530%0.302SS..EExtended strand (participates in β ladder)trans-155.9144-177.1-172.9160.9170.9145.311.4111.9C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.31Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.47Å; D101-R110 PolarHBondContact O-N 3.33Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; R110-Y112 HydrophobicContact CB-CE2 4.02Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 WeakPolarHBondContact CD-OH 3.26Å; R110-Y112 HydrophobicContact CG-CD2 4.37Å; R110-Y112 HydrophobicContact CG-CE1 4.1Å; R110-Y112 HydrophobicContact CG-CE2 3.7Å; R110-Y112 VanDerWaalsContact NE-CE1 3.26Å; R110-Y112 PolarHBondContact NE-OH 2.82Å; R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 VanDerWaalsContact CZ-CG 3.48Å; R110-E127 IonicContact CZ-OE1 3.45Å; R110-E127 IonicContact NH1-OE1 3.66Å; R110-E127 PolarHBondContact NH1-OE1 2.82Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 VanDerWaalsContact NH2-CG 3.29Å; R110-E127 IonicContact NH2-OE1 2.72Å; R110-E127 PolarHBondContact NH2-OE1 3.49Å
111G98.1Very high97.1Very high5 Ų562.9 Ų62.95%0.05233%0.334CS..EExtended strand (participates in β ladder)trans-113.5152.2170.300000111.2G99G99-G111 CarbonylContact O-C 3.58Å; G99-G111 WeakPolarHBondContact O-CA 3.43Å
112Y98Very high97.1Very high36 Ų3662 Ų6214%0.14133%0.329CS..EExtended strand (participates in β ladder)trans-133.2137.1-177.2-58-93.3000110.7R5 M97 S98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CZ 3.33Å; R5-Y112 PolarHBondContact NH2-OH 3.43Å; M97-Y112 HydrophobicContact CE-CD1 3.86Å; M97-Y112 HydrophobicContact CE-CG 3.95Å; M97-Y112 HydrophobicContact SD-CG 4.36Å; S98-Y112 VanDerWaalsContact CA-O 3.24Å; S98-Y112 WeakPolarHBondContact CA-O 3.38Å; G99-Y112 PolarHBondContact N-O 3Å; G99-Y112 PolarHBondContact O-N 2.93Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.24Å; D101-Y112 PolarHBondContact OD2-OH 2.94Å; R110-Y112 HydrophobicContact CB-CE2 4.02Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 WeakPolarHBondContact CD-OH 3.26Å; R110-Y112 HydrophobicContact CG-CD2 4.37Å; R110-Y112 HydrophobicContact CG-CE1 4.1Å; R110-Y112 HydrophobicContact CG-CE2 3.7Å; R110-Y112 VanDerWaalsContact NE-CE1 3.26Å; R110-Y112 PolarHBondContact NE-OH 2.82Å
113D98.4Very high97.1Very high13 Ų1362.4 Ų62.47%0.0733%0.331CS..EExtended strand (participates in β ladder)trans-151.3107.6161.7-16992000107.8R96 M97 L125 L155R96-D113 IonicContact CZ-OD1 3.6Å; R96-D113 IonicContact NE-OD1 3.47Å; R96-D113 PolarHBondContact NE-OD1 2.93Å; R96-D113 IonicContact NE-OD2 3.47Å; R96-D113 IonicContact NH2-OD1 2.67Å; R96-D113 PolarHBondContact NH2-OD1 2.99Å; M97-D113 WeakPolarHBondContact O-CA 3.04Å; D113-L125 HydrophobicContact CB-CB 3.95Å; D113-L125 HydrophobicContact CB-CD2 4.16Å; D113-L125 WeakPolarHBondContact O-CB 3.34Å; D113-L125 PolarHBondContact O-N 2.95Å; D113-L155 HydrophobicContact CB-CD1 4.26Å
114Q98.6Very high97.3Very high77 Ų7763.4 Ų63.436%0.3634%0.338SS..EExtended strand (participates in β ladder)trans-142.6143.4-177.162.9-170.357.800110.8R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.3Å; M97-Q114 HydrophobicContact CB-CG 4.08Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 PolarHBondContact N-O 3.43Å; M97-Q114 PolarHBondContact O-N 3.31Å; Q114-I123 CarbonylContact C-O 3.52Å; Q114-I123 WeakPolarHBondContact CA-O 3.39Å; Q114-A124 HydrophobicContact CB-CB 3.85Å
115S98.6Very high97.5Very high22 Ų2257.9 Ų57.915%0.15430%0.302CS..EExtended strand (participates in β ladder)trans-126.1145.8-180-55.30000111.4Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 WeakPolarHBondContact O-CA 3.38Å; S115-Y122 WeakPolarHBondContact O-CB 3.29Å; S115-Y122 PolarHBondContact O-N 2.87Å; S115-I123 PolarHBondContact N-O 2.89Å; S115-I123 PolarHBondContact O-N 3.46Å
116A98.8Very high97.8Very high16 Ų1655 Ų5513%0.13229%0.287CS..EExtended strand (participates in β ladder)trans-125.4144.8174.900000110.3L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.44Å; Q95-A116 HydrophobicContact CB-CB 4.45Å; Q95-A116 PolarHBondContact N-O 2.72Å; Q95-A116 PolarHBondContact O-N 2.59Å; A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.24Å
117Y98.8Very high98.1Very high11 Ų1160.6 Ų60.64%0.04331%0.307CS..EExtended strand (participates in β ladder)trans-123.6127.5177.7-175.9-115.8000109.6L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.04Å; L80-Y117 HydrophobicContact CB-CD1 4.41Å; L80-Y117 HydrophobicContact CB-CD2 4.08Å; L80-Y117 HydrophobicContact CB-CE1 4.08Å; L80-Y117 HydrophobicContact CB-CE2 3.71Å; L80-Y117 HydrophobicContact CB-CG 4.4Å; L80-Y117 HydrophobicContact CD1-CD2 3.52Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 4.03Å; L80-Y117 HydrophobicContact CD2-CG 4.49Å; L80-Y117 HydrophobicContact CG-CD2 4.3Å; L80-Y117 HydrophobicContact CG-CE2 4.38Å; Y84-Y117 AromaticContact CD2-CD1 3.81Å; Y84-Y117 HydrophobicContact CD2-CD1 3.81Å; Y84-Y117 AromaticContact CD2-CE1 3.58Å; Y84-Y117 HydrophobicContact CD2-CE1 3.58Å; Y84-Y117 AromaticContact CE2-CD1 3.59Å; Y84-Y117 HydrophobicContact CE2-CD1 3.59Å; Y84-Y117 AromaticContact CE2-CE1 3.89Å; Y84-Y117 HydrophobicContact CE2-CE1 3.89Å; Y84-Y117 HydrophobicContact CG-CE1 4.49Å; Q86-Y117 VanDerWaalsContact OE1-CE1 3.31Å; Q86-Y117 PolarHBondContact OE1-OH 2.94Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.28Å; H92-Y117 AromaticContact CG-CZ 3.95Å; H92-Y117 AromaticContact ND1-CZ 3.91Å; H92-Y117 PolarHBondContact ND1-OH 2.89Å; T93-Y117 CarbonylContact O-C 3.58Å; T93-Y117 WeakPolarHBondContact O-CA 3.34Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; Y117-G119 PolarHBondContact O-N 2.85Å; Y117-K120 PolarHBondContact N-O 3.33Å; Y117-K120 PolarHBondContact O-N 3.37Å; Y117-K120 VanDerWaalsContact O-N 3.07Å
118D98.3Very high98.2Very high64 Ų6456 Ų5634%0.34230%0.296SS..THydrogen-bonded Turntrans49.740.5-174.4-65.7-24.6000113.4Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.29Å; H92-D118 VanDerWaalsContact CA-OD1 3.23Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 3.49Å; H92-D118 IonicContact CG-OD1 3.65Å; H92-D118 IonicContact CG-OD2 2.65Å; H92-D118 IonicContact ND1-OD1 2.77Å; H92-D118 IonicContact ND1-OD2 2.95Å; H92-D118 PolarHBondContact ND1-OD2 2.95Å; T93-D118 PolarHBondContact N-OD1 2.91Å; T93-D118 PolarHBondContact O-N 3.45Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.4Å
119G97.4Very high98.2Very high58 Ų5854 Ų5460%0.59829%0.285SS*.THydrogen-bonded Turntrans77.67.9177.900000115.3Y117Y117-G119 PolarHBondContact O-N 2.85Å
120K98.5Very high98.2Very high164 Ų16455.7 Ų55.771%0.71328%0.283SS*.EExtended strand (participates in β ladder)trans-115.3143.9177-61.9179.9-176.8177.20110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.24Å; Y117-K120 PolarHBondContact N-O 3.33Å; Y117-K120 PolarHBondContact O-N 3.37Å; Y117-K120 VanDerWaalsContact O-N 3.07Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.4Å; K120-Y122 PolarHBondContact O-N 3.35Å
121D98.7Very high98.3Very high125 Ų12553.1 Ų53.167%0.66828%0.28SS*.EExtended strand (participates in β ladder)trans-53.1134.9174.3-67.6-32.2000110.6A135D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å
122Y98.8Very high98.3Very high8 Ų853.6 Ų53.63%0.03128%0.28CS..EExtended strand (participates in β ladder)trans-115.4-61.2-179.6179.2-107.1000110.5L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.31Å; L80-Y122 HydrophobicContact CD2-CD2 3.99Å; L80-Y122 HydrophobicContact CD2-CE1 3.74Å; L80-Y122 HydrophobicContact CD2-CE2 3.35Å; L80-Y122 HydrophobicContact CD2-CG 4.42Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å; Y84-Y122 HydrophobicContact CE2-CD2 4.37Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.48Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.14Å; S115-Y122 WeakPolarHBondContact O-CB 3.29Å; S115-Y122 PolarHBondContact O-N 2.87Å; K120-Y122 PolarHBondContact O-N 3.35Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 2.75Å; Y122-A138 HydrophobicContact CE2-CB 4.45Å; Y122-A138 PolarHBondContact OH-O 2.79Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.24Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.29Å; Y122-T142 PolarHBondContact OH-OG1 2.86Å
123I98.7Very high98.3Very high10 Ų1055.6 Ų55.65%0.05130%0.296CS..EExtended strand (participates in β ladder)trans-150141-179.9-161.5168.7000110.9Q114 S115 W132 T133 T142 Q143 L146Q114-I123 CarbonylContact C-O 3.52Å; Q114-I123 WeakPolarHBondContact CA-O 3.39Å; S115-I123 PolarHBondContact N-O 2.89Å; S115-I123 PolarHBondContact O-N 3.46Å; I123-W132 HydrophobicContact CD1-CB 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CG1-CB 4.48Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T142 HydrophobicContact CD1-CG2 3.95Å; I123-Q143 HydrophobicContact CD1-CB 4.02Å; I123-L146 HydrophobicContact CD1-CD1 3.74Å
124A98.8Very high98.3Very high29 Ų2956.1 Ų56.124%0.2430%0.302CS..EExtended strand (participates in β ladder)trans-135.5139.4178.500000111.7Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.85Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.32Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 3.2Å
125L98.8Very high98.3Very high14 Ų1455.3 Ų55.37%0.07331%0.309CS..EExtended strand (participates in β ladder)trans-72.2128.3167.3-17668.9000108.6D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.95Å; D113-L125 HydrophobicContact CB-CD2 4.16Å; D113-L125 WeakPolarHBondContact O-CB 3.34Å; D113-L125 PolarHBondContact O-N 2.95Å; L125-L129 HydrophobicContact CD2-CB 4.48Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; L125-W132 HydrophobicContact CB-CE3 4.11Å; L125-W132 HydrophobicContact CB-CH2 4.31Å; L125-W132 HydrophobicContact CB-CZ3 3.87Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.36Å; L125-W132 HydrophobicContact CD1-CH2 4.19Å; L125-W132 HydrophobicContact CD1-CZ2 4Å; L125-W132 HydrophobicContact CD1-CZ3 4.35Å; L125-A152 HydrophobicContact CD1-CB 4Å; L125-L155 HydrophobicContact CD2-CB 4.27Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å
126N98.5Very high98.3Very high43 Ų4356.9 Ų56.923%0.2332%0.315CS..  trans-72.7163.8-179.4-67.6-27.2000111.5D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.84Å; N126-D128 VanDerWaalsContact O-N 3.07Å; N126-L129 PolarHBondContact O-N 3.34Å; N126-S131 WeakPolarHBondContact CB-O 3.22Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 2.75Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; N126-T133 PolarHBondContact ND2-OG1 3.31Å; N126-T133 WeakPolarHBondContact OD1-CB 3.34Å; N126-T133 PolarHBondContact OD1-OG1 3.34Å
127E97.3Very high98.3Very high135 Ų13561.3 Ų61.363%0.63134%0.341SS*.THydrogen-bonded Turntrans-59-22.7-179.4-66.5179.6-163.100113.7R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 VanDerWaalsContact CZ-CG 3.48Å; R110-E127 IonicContact CZ-OE1 3.45Å; R110-E127 IonicContact NH1-OE1 3.66Å; R110-E127 PolarHBondContact NH1-OE1 2.82Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 VanDerWaalsContact NH2-CG 3.29Å; R110-E127 IonicContact NH2-OE1 2.72Å; R110-E127 PolarHBondContact NH2-OE1 3.49Å; E127-L129 PolarHBondContact O-N 3.28Å
128D97.3Very high98.2Very high76 Ų7661 Ų6141%0.40634%0.341SS..THydrogen-bonded Turntrans-70.7-10.1174.768.85.8000113.8N126 R130 S131N126-D128 PolarHBondContact O-N 2.84Å; N126-D128 VanDerWaalsContact O-N 3.07Å; D128-R130 WeakPolarHBondContact O-CG 3.03Å; D128-R130 PolarHBondContact O-N 3.06Å; D128-R130 PolarHBondContact OD1-N 3.35Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.18Å; D128-S131 PolarHBondContact OD1-OG 2.71Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.43Å; D128-S131 PolarHBondContact OD2-OG 2.89Å
129L97.9Very high98.2Very high8 Ų858 Ų584%0.04233%0.325CS..SBendtrans53.730.4-174.4-52.5-179.4000113.2L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.19Å; L125-L129 HydrophobicContact CD2-CB 4.48Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; N126-L129 PolarHBondContact O-N 3.34Å; E127-L129 PolarHBondContact O-N 3.28Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.33Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 4.22Å
130R97.5Very high98.3Very high161 Ų16158.9 Ų58.961%0.60831%0.313SS*.SBendtrans-135.9-33.4-174.6-71.1175.4-175.2-80.4-1.5112.6D128 A152D128-R130 WeakPolarHBondContact O-CG 3.03Å; D128-R130 PolarHBondContact O-N 3.06Å; D128-R130 PolarHBondContact OD1-N 3.35Å; R130-A152 WeakPolarHBondContact O-CB 3.37Å
131S97.9Very high98.3Very high41 Ų4153.9 Ų53.929%0.28729%0.293SS..  trans-115.1165.1-177.164.10000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.22Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 2.75Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.18Å; D128-S131 PolarHBondContact OD1-OG 2.71Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.43Å; D128-S131 PolarHBondContact OD2-OG 2.89Å
132W98.7Very high98.3Very high14 Ų1449.3 Ų49.35%0.05327%0.27CS..EExtended strand (participates in β ladder)trans-122145.7-176.1-60.490.4000110.6I123 A124 L125 Q143 L146 A151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CG1-CB 4.48Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.32Å; L125-W132 HydrophobicContact CB-CE3 4.11Å; L125-W132 HydrophobicContact CB-CH2 4.31Å; L125-W132 HydrophobicContact CB-CZ3 3.87Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.36Å; L125-W132 HydrophobicContact CD1-CH2 4.19Å; L125-W132 HydrophobicContact CD1-CZ2 4Å; L125-W132 HydrophobicContact CD1-CZ3 4.35Å; W132-Q143 HydrophobicContact CB-CG 4.1Å; W132-Q143 PolarHBondContact O-NE2 3.1Å; W132-L146 HydrophobicContact CD2-CD1 3.98Å; W132-L146 HydrophobicContact CE3-CD1 4Å; W132-L146 HydrophobicContact CH2-CD1 3.78Å; W132-L146 HydrophobicContact CZ2-CB 4.18Å; W132-L146 HydrophobicContact CZ2-CD1 3.78Å; W132-L146 HydrophobicContact CZ2-CG 4.43Å; W132-L146 HydrophobicContact CZ3-CD1 3.9Å; W132-A151 HydrophobicContact CZ2-CB 4.29Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.8Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å
133T98.7Very high98.3Very high79 Ų7950.9 Ų50.949%0.48528%0.278SS..EExtended strand (participates in β ladder)trans-107.5119.3165.8-66.30000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.34Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 3.2Å; N126-T133 PolarHBondContact ND2-OG1 3.31Å; N126-T133 WeakPolarHBondContact OD1-CB 3.34Å; N126-T133 PolarHBondContact OD1-OG1 3.34Å
134A98.6Very high98.3Very high24 Ų2457.3 Ų57.320%0.19830%0.301CS..EExtended strand (participates in β ladder)trans-99131.6175.300000110A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 4.01Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.5Very high98.2Very high60 Ų6061.5 Ų61.550%0.49631%0.314SS..SBendtrans-74.3-31.4-175.900000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 2.75Å
136D98.3Very high98.2Very high54 Ų5462.9 Ų62.929%0.28932%0.321SS..SBendtrans-150.6-174.3-178.467.326.8000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.27Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.72Å; Y84-D136 VanDerWaalsContact OH-OD1 3.14Å; Y84-D136 PolarHBondContact OH-OD2 2.89Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 2.91Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.42Å; D136-A138 PolarHBondContact OD1-N 3.04Å; D136-A139 PolarHBondContact O-N 2.72Å; D136-A139 PolarHBondContact OD1-N 2.74Å; D136-Q140 WeakPolarHBondContact O-CG 3.45Å; D136-Q140 PolarHBondContact O-N 3.01Å
137T98.1Very high98.2Very high110 Ų11065.4 Ų65.468%0.67533%0.332SS*.Hα-helixtrans-66.8-29-178.6520000113.6
138A97.9Very high98.2Very high5 Ų563.1 Ų63.14%0.04134%0.336CS..Hα-helixtrans-71.8-43.7174.200000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å; Y122-A138 HydrophobicContact CE2-CB 4.45Å; Y122-A138 PolarHBondContact OH-O 2.79Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 2.91Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.42Å; D136-A138 PolarHBondContact OD1-N 3.04Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.31Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.34Å; A138-I141 PolarHBondContact O-N 2.97Å
139A98.4Very high98.2Very high0 Ų062.9 Ų62.90%035%0.345CS..Hα-helixtrans-59.9-34.9174.300000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.24Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 2.72Å; D136-A139 PolarHBondContact OD1-N 2.74Å; A139-I141 PolarHBondContact O-N 3.27Å; A139-T142 WeakPolarHBondContact O-CA 3.15Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.11Å; A139-Q143 PolarHBondContact O-N 2.71Å
140Q98.7Very high98.2Very high76 Ų7670.3 Ų70.336%0.35537%0.372SS..Hα-helixtrans-60.1-28.3173.5-72.7173.910.300113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 4.01Å; D136-Q140 WeakPolarHBondContact O-CG 3.45Å; D136-Q140 PolarHBondContact O-N 3.01Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.24Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.3Very high98.2Very high59 Ų5963.3 Ų63.330%0.30335%0.349SS..Hα-helixtrans-66.4-44.6173.9-56.5171.5000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.12Å; Y83-I141 HydrophobicContact CE1-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.26Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.34Å; A138-I141 PolarHBondContact O-N 2.97Å; A139-I141 PolarHBondContact O-N 3.27Å; I141-K145 WeakPolarHBondContact O-CG 3.48Å; I141-K145 PolarHBondContact O-N 2.8Å
142T98.3Very high98.2Very high30 Ų3061.8 Ų61.818%0.18434%0.339CS..Hα-helixtrans-64.9-44.3174.8-68.80000111.3Y122 I123 A139 R144 K145 L146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.29Å; Y122-T142 PolarHBondContact OH-OG1 2.86Å; I123-T142 HydrophobicContact CD1-CG2 3.95Å; A139-T142 WeakPolarHBondContact O-CA 3.15Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 2.85Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 2.84Å; T142-L146 HydrophobicContact CG2-CD1 3.81Å; T142-L146 HydrophobicContact CG2-CG 4.05Å; T142-L146 WeakPolarHBondContact O-CG 3.38Å; T142-L146 PolarHBondContact O-N 2.89Å
143Q98.6Very high98.2Very high40 Ų4066.5 Ų66.519%0.18736%0.361CS..Hα-helixtrans-51.9-52.2177.3175.8175.911.500111.8I123 W132 A134 A139 K145 L146 E147I123-Q143 HydrophobicContact CD1-CB 4.02Å; W132-Q143 HydrophobicContact CB-CG 4.1Å; W132-Q143 PolarHBondContact O-NE2 3.1Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 2.71Å; Q143-K145 VanDerWaalsContact C-N 3.25Å; Q143-K145 PolarHBondContact O-N 3.13Å; Q143-L146 PolarHBondContact O-N 3.36Å; Q143-L146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.25Å; Q143-E147 PolarHBondContact NE2-OE1 2.99Å; Q143-E147 WeakPolarHBondContact O-CG 3.49Å; Q143-E147 PolarHBondContact O-N 2.83Å
144R98.6Very high98Very high145 Ų14569.8 Ų69.855%0.54737%0.371SS..Hα-helixtrans-58.5-36.9178.9-68.3173.7-165.4122.36.2112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.24Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 2.85Å; R144-A148 VanDerWaalsContact O-CB 3.26Å; R144-A148 WeakPolarHBondContact O-CB 3.49Å; R144-A148 PolarHBondContact O-N 3.23Å
145K97.9Very high97.9Very high118 Ų11870.1 Ų70.151%0.51337%0.37SS..Hα-helixtrans-68-43176.5-70.7178175.5-175.20111.7Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.38Å; I141-K145 WeakPolarHBondContact O-CG 3.48Å; I141-K145 PolarHBondContact O-N 2.8Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 2.84Å; Q143-K145 VanDerWaalsContact C-N 3.25Å; Q143-K145 PolarHBondContact O-N 3.13Å; K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.5Å; K145-A149 PolarHBondContact O-N 3.32Å
146L97.9Very high97.9Very high42 Ų4270.2 Ų70.222%0.2236%0.357CS..Hα-helixtrans-66.3-41.4178.3-67175.9000111.7I123 W132 T142 Q143 A149 R150 A151I123-L146 HydrophobicContact CD1-CD1 3.74Å; W132-L146 HydrophobicContact CD2-CD1 3.98Å; W132-L146 HydrophobicContact CE3-CD1 4Å; W132-L146 HydrophobicContact CH2-CD1 3.78Å; W132-L146 HydrophobicContact CZ2-CB 4.18Å; W132-L146 HydrophobicContact CZ2-CD1 3.78Å; W132-L146 HydrophobicContact CZ2-CG 4.43Å; W132-L146 HydrophobicContact CZ3-CD1 3.9Å; T142-L146 HydrophobicContact CG2-CD1 3.81Å; T142-L146 HydrophobicContact CG2-CG 4.05Å; T142-L146 WeakPolarHBondContact O-CG 3.38Å; T142-L146 PolarHBondContact O-N 2.89Å; Q143-L146 PolarHBondContact O-N 3.36Å; Q143-L146 VanDerWaalsContact O-N 3.1Å; L146-A149 CarbonylContact O-C 3.59Å; L146-A149 PolarHBondContact O-N 3.03Å; L146-R150 PolarHBondContact O-N 3.21Å; L146-A151 HydrophobicContact CB-CB 4.08Å; L146-A151 HydrophobicContact CD2-CB 3.69Å; L146-A151 HydrophobicContact CG-CB 4.47Å; L146-A151 PolarHBondContact O-N 3.38Å
147E98.3Very high97.9Very high96 Ų9670.7 Ų70.745%0.44937%0.369SS..Hα-helixtrans-64.2-47175.7-72.2170.6175.800111.4Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.25Å; Q143-E147 PolarHBondContact NE2-OE1 2.99Å; Q143-E147 WeakPolarHBondContact O-CG 3.49Å; Q143-E147 PolarHBondContact O-N 2.83Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.03Å; E147-R150 PolarHBondContact O-N 2.62Å
148A98.3Very high97.8Very high88 Ų8868.7 Ų68.773%0.72735%0.349SS*.Hα-helixtrans-60.7-35.6176.200000112.6R144 R150R144-A148 VanDerWaalsContact O-CB 3.26Å; R144-A148 WeakPolarHBondContact O-CB 3.49Å; R144-A148 PolarHBondContact O-N 3.23Å; A148-R150 VanDerWaalsContact C-N 3.31Å
149A97.6Very high97.9Very high70 Ų7068.5 Ų68.558%0.57935%0.347SS*.THydrogen-bonded Turntrans-83.6-3176.200000114K145 L146 E147 A151K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.5Å; K145-A149 PolarHBondContact O-N 3.32Å; L146-A149 CarbonylContact O-C 3.59Å; L146-A149 PolarHBondContact O-N 3.03Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.03Å; A149-A151 PolarHBondContact O-N 2.84Å
150R97.5Very high97.8Very high164 Ų16472.5 Ų72.562%0.61937%0.366SS*.THydrogen-bonded Turntrans51.236.9-173-57-175.7177.3-164.71.3113.5L146 E147 A148 A152 E153L146-R150 PolarHBondContact O-N 3.21Å; E147-R150 PolarHBondContact O-N 2.62Å; A148-R150 VanDerWaalsContact C-N 3.31Å; R150-A152 PolarHBondContact O-N 2.83Å; R150-A152 VanDerWaalsContact O-N 3.14Å; R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact NH1-OE1 2.81Å; R150-E153 WeakPolarHBondContact O-CB 3Å; R150-E153 PolarHBondContact O-N 2.93Å
151A97.4Very high97.8Very high15 Ų1570 Ų7012%0.12436%0.361CS..Hα-helixtrans-58.7-31.2-174.800000113.1W132 L146 A149 E153 Q154 L155W132-A151 HydrophobicContact CZ2-CB 4.29Å; L146-A151 HydrophobicContact CB-CB 4.08Å; L146-A151 HydrophobicContact CD2-CB 3.69Å; L146-A151 HydrophobicContact CG-CB 4.47Å; L146-A151 PolarHBondContact O-N 3.38Å; A149-A151 PolarHBondContact O-N 2.84Å; A151-E153 VanDerWaalsContact C-N 3.27Å; A151-E153 PolarHBondContact O-N 2.85Å; A151-Q154 PolarHBondContact O-N 2.83Å; A151-L155 PolarHBondContact O-N 2.83Å; A151-L155 VanDerWaalsContact O-N 3.08Å
152A97.9Very high97.7Very high8 Ų869.6 Ų69.67%0.06636%0.361CS..Hα-helixtrans-60.3-34.217700000112.8L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 4Å; R130-A152 WeakPolarHBondContact O-CB 3.37Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; R150-A152 PolarHBondContact O-N 2.83Å; R150-A152 VanDerWaalsContact O-N 3.14Å; A152-Q154 PolarHBondContact O-N 3.32Å; A152-L155 PolarHBondContact O-N 3.45Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 3.07Å
153E97.5Very high97.7Very high113 Ų11368.1 Ų68.153%0.52835%0.352SS..Hα-helixtrans-64.7-41.2178.3-64.4177.9-177.100111.5R150 A151 A157R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact NH1-OE1 2.81Å; R150-E153 WeakPolarHBondContact O-CB 3Å; R150-E153 PolarHBondContact O-N 2.93Å; A151-E153 VanDerWaalsContact C-N 3.27Å; A151-E153 PolarHBondContact O-N 2.85Å; E153-A157 WeakPolarHBondContact O-CB 3.47Å; E153-A157 PolarHBondContact O-N 2.9Å
154Q95.9Very high97.7Very high148 Ų14866.5 Ų66.569%0.69235%0.345SS*.Hα-helixtrans-69.1-44.1178-64.9-178.4-10.200111.7A151 A152 A157 Y158A151-Q154 PolarHBondContact O-N 2.83Å; A152-Q154 PolarHBondContact O-N 3.32Å; Q154-A157 PolarHBondContact O-N 2.92Å; Q154-Y158 PolarHBondContact O-N 3.14Å
155L97Very high97.7Very high32 Ų3265.5 Ų65.517%0.16835%0.346CS..Hα-helixtrans-64.4-43.7177.5-72.6169.7000111.2D113 L125 W132 A151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.26Å; L125-L155 HydrophobicContact CD2-CB 4.27Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.8Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å; A151-L155 PolarHBondContact O-N 2.83Å; A151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 3.45Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.83Å; L155-Y158 WeakPolarHBondContact O-CB 3.39Å; L155-Y158 PolarHBondContact O-N 3.26Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 VanDerWaalsContact O-CG 3.23Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 3.14Å
156R97.9Very high97.7Very high61 Ų6162.1 Ų62.123%0.2333%0.33CS..Hα-helixtrans-57.2-47173.9-179.5-175.2170.1121.99.9111.6L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.33Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 3.07Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.97Å; R156-L159 PolarHBondContact O-N 3.36Å; R156-E160 HydrophobicContact CG-CG 4.07Å; R156-E160 WeakPolarHBondContact CG-OE2 3.15Å; R156-E160 IonicContact CZ-OE1 2.98Å; R156-E160 IonicContact CZ-OE2 2.61Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 3.8Å; R156-E160 PolarHBondContact NE-OE1 3.21Å; R156-E160 IonicContact NE-OE2 3.01Å; R156-E160 PolarHBondContact NE-OE2 3.3Å; R156-E160 IonicContact NH2-OE1 3.84Å; R156-E160 PolarHBondContact NH2-OE1 3.27Å; R156-E160 IonicContact NH2-OE2 3.86Å; R156-E160 PolarHBondContact NH2-OE2 3.07Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 WeakPolarHBondContact O-CG 3.45Å; R156-E160 PolarHBondContact O-N 3.04Å
157A97.9Very high97.7Very high65 Ų6560.1 Ų60.154%0.53732%0.32SS..Hα-helixtrans-60.5-39.417800000112.3E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.47Å; E153-A157 PolarHBondContact O-N 2.9Å; Q154-A157 PolarHBondContact O-N 2.92Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.83Å; A157-G161 PolarHBondContact O-N 3.1Å; A157-G161 VanDerWaalsContact O-N 3.1Å
158Y97Very high97.7Very high67 Ų6761.1 Ų61.126%0.26332%0.32SS..Iπ-helixtrans-65.1-47.6173.2167.9-100.3000112.1Q154 L155 R156 T162 C163Q154-Y158 PolarHBondContact O-N 3.14Å; L155-Y158 WeakPolarHBondContact O-CB 3.39Å; L155-Y158 PolarHBondContact O-N 3.26Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.97Å; Y158-T162 HydrophobicContact CD2-CG2 3.89Å; Y158-T162 HydrophobicContact CE2-CG2 3.81Å; Y158-T162 PolarHBondContact O-N 3.44Å; Y158-T162 VanDerWaalsContact O-N 3.07Å; Y158-C163 HydrophobicContact CE1-CB 4.1Å; Y158-C163 WeakPolarHBondContact O-CB 3.11Å; Y158-C163 PolarHBondContact O-N 2.92Å
159L98.1Very high97.6Very high1 Ų162.8 Ų62.81%0.00531%0.307CS..Iπ-helixtrans-69.5-39.9-175.4-69.9171.4000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.39Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 VanDerWaalsContact O-CG 3.23Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 3.14Å; R156-L159 PolarHBondContact O-N 3.36Å; L159-V164 WeakPolarHBondContact O-CG2 3.35Å
160E97.6Very high97.6Very high85 Ų8559.5 Ų59.540%0.39728%0.28SS..Iπ-helixtrans-79.3-25.5178.5-67.6-176154.100113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.39Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.22Å; R156-E160 HydrophobicContact CG-CG 4.07Å; R156-E160 WeakPolarHBondContact CG-OE2 3.15Å; R156-E160 IonicContact CZ-OE1 2.98Å; R156-E160 IonicContact CZ-OE2 2.61Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 3.8Å; R156-E160 PolarHBondContact NE-OE1 3.21Å; R156-E160 IonicContact NE-OE2 3.01Å; R156-E160 PolarHBondContact NE-OE2 3.3Å; R156-E160 IonicContact NH2-OE1 3.84Å; R156-E160 PolarHBondContact NH2-OE1 3.27Å; R156-E160 IonicContact NH2-OE2 3.86Å; R156-E160 PolarHBondContact NH2-OE2 3.07Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 WeakPolarHBondContact O-CG 3.45Å; R156-E160 PolarHBondContact O-N 3.04Å
161G97.5Very high97.6Very high23 Ų2352.4 Ų52.424%0.23725%0.254CS..Iπ-helixtrans-108.7-87.7-178.400000112.4A157 C163 V164 E165A157-G161 PolarHBondContact O-N 3.1Å; A157-G161 VanDerWaalsContact O-N 3.1Å; G161-C163 VanDerWaalsContact C-N 3.35Å; G161-C163 PolarHBondContact O-N 3.46Å; G161-V164 PolarHBondContact O-N 3.04Å; G161-V164 VanDerWaalsContact O-N 3.14Å; G161-E165 WeakPolarHBondContact O-CG 3.35Å; G161-E165 PolarHBondContact O-N 3.41Å
162T97.3Very high97.6Very high50 Ų5057.5 Ų57.531%0.30728%0.275SS..Iπ-helixtrans-54.2-45.8-170.7-56.60000113Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.89Å; Y158-T162 HydrophobicContact CE2-CG2 3.81Å; Y158-T162 PolarHBondContact O-N 3.44Å; Y158-T162 VanDerWaalsContact O-N 3.07Å; T162-V164 PolarHBondContact O-N 3.03Å; T162-E165 PolarHBondContact O-N 3.46Å; T162-W166 VanDerWaalsContact CG2-CD1 3.46Å; T162-W166 PolarHBondContact O-N 3.48Å
163C98.1Very high97.6Very high0 Ų059.5 Ų59.50%029%0.285CS..Iπ-helixtrans-60.3-47.2-179.6-171.70000111.6M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.4Å; M4-C163 WeakPolarHBondContact CE-SG 3.24Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.4Å; C100-C163 PolarHBondContact N-SG 3.15Å; C100-C163 VanDerWaalsContact N-SG 3.35Å; C100-C163 WeakPolarHBondContact SG-CB 3.24Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.14Å; Y158-C163 HydrophobicContact CE1-CB 4.1Å; Y158-C163 WeakPolarHBondContact O-CB 3.11Å; Y158-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact C-N 3.35Å; G161-C163 PolarHBondContact O-N 3.46Å; C163-W166 PolarHBondContact O-N 3.05Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.33Å
164V98.3Very high97.5Very high6 Ų654.3 Ų54.34%0.03626%0.261CS..Hα-helixtrans-61.9-45.4178.1175.70000111.2L102 L108 L159 G161 T162 R168L102-V164 HydrophobicContact CD1-CG1 4.46Å; L102-V164 HydrophobicContact CD2-CB 4.18Å; L102-V164 HydrophobicContact CD2-CG1 3.81Å; L102-V164 HydrophobicContact CD2-CG2 3.83Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.02Å; L159-V164 WeakPolarHBondContact O-CG2 3.35Å; G161-V164 PolarHBondContact O-N 3.04Å; G161-V164 VanDerWaalsContact O-N 3.14Å; T162-V164 PolarHBondContact O-N 3.03Å; V164-R168 VanDerWaalsContact CG1-CZ 3.43Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 2.84Å
165E98Very high97.4Very high124 Ų12452.5 Ų52.558%0.57925%0.251SS*.Hα-helixtrans-61.8-46.7179.5-72.3174.1175.200112.1G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.35Å; G161-E165 PolarHBondContact O-N 3.41Å; T162-E165 PolarHBondContact O-N 3.46Å; E165-R168 PolarHBondContact O-N 3.24Å; E165-R169 PolarHBondContact O-N 3.08Å
166W97.9Very high97.2Very high46 Ų4659.4 Ų59.417%0.17428%0.283CS..Hα-helixtrans-68.2-41.5179-81.399.9000112.2M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.41Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.24Å; Y58-W166 AromaticContact CD2-CZ3 3.67Å; Y58-W166 HydrophobicContact CD2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CE3 4.13Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 AromaticContact CE2-CZ3 3.65Å; Y58-W166 HydrophobicContact CE2-CZ3 3.65Å; T162-W166 VanDerWaalsContact CG2-CD1 3.46Å; T162-W166 PolarHBondContact O-N 3.48Å; C163-W166 PolarHBondContact O-N 3.05Å; W166-R168 VanDerWaalsContact C-N 3.35Å; W166-R168 PolarHBondContact O-N 3.03Å; W166-R169 WeakPolarHBondContact O-CB 3.35Å; W166-R169 PolarHBondContact O-N 3.2Å; W166-Y170 HydrophobicContact CB-CE2 4.12Å; W166-Y170 HydrophobicContact CE3-CD1 4.44Å; W166-Y170 AromaticContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE2 4.34Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 AromaticContact CZ3-CE1 3.94Å; W166-Y170 HydrophobicContact CZ3-CE1 3.94Å; W166-Y170 WeakPolarHBondContact O-CD2 3.21Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 2.9Å
167L98.4Very high96.9Very high0 Ų058.6 Ų58.60%028%0.284CS..Hα-helixtrans-61-43.9176.417550.6000111.2H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.42Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.22Å; M4-L167 HydrophobicContact CE-CB 4.34Å; M4-L167 HydrophobicContact SD-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; L102-L167 HydrophobicContact CB-CD2 4.48Å; L102-L167 HydrophobicContact CD1-CB 4.21Å; L102-L167 HydrophobicContact CD1-CD2 3.66Å; L102-L167 HydrophobicContact CD1-CG 3.73Å; L102-L167 HydrophobicContact CG-CD2 3.57Å; L102-L167 HydrophobicContact CG-CG 4.23Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.33Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.44Å; L167-Y170 PolarHBondContact O-N 3.16Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.83Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.43Å; L167-L171 PolarHBondContact O-N 3.48Å
168R97.8Very high96.7Very high118 Ų11855.7 Ų55.745%0.44526%0.26SS..Hα-helixtrans-59.7-43.3174.1-72.1175.9-173.6156.1-0.6112.3L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.98Å; G106-R168 VanDerWaalsContact O-CZ 3.29Å; G106-R168 PolarHBondContact O-NE 2.84Å; G106-R168 PolarHBondContact O-NH2 3.38Å; V164-R168 VanDerWaalsContact CG1-CZ 3.43Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 2.84Å; E165-R168 PolarHBondContact O-N 3.24Å; W166-R168 VanDerWaalsContact C-N 3.35Å; W166-R168 PolarHBondContact O-N 3.03Å; R168-L171 PolarHBondContact O-N 3.33Å; R168-E172 PolarHBondContact O-N 3.21Å
169R97.4Very high96.5Very high122 Ų12256.9 Ų56.946%0.4627%0.268SS..Hα-helixtrans-61.1-44.5176.5179.4179.5174.7114-5.2111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.28Å; E54-R169 IonicContact OE1-NE 3.73Å; E54-R169 PolarHBondContact OE1-NE 2.04Å; E54-R169 IonicContact OE1-NH2 2.86Å; E54-R169 PolarHBondContact OE1-NH2 2.82Å; E54-R169 IonicContact OE2-CZ 3.12Å; E54-R169 IonicContact OE2-NE 3.2Å; E54-R169 IonicContact OE2-NH2 2.75Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; E165-R169 PolarHBondContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.35Å; W166-R169 PolarHBondContact O-N 3.2Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.44Å; R169-E172 PolarHBondContact O-N 2.83Å; R169-N173 WeakPolarHBondContact O-CB 3.23Å; R169-N173 PolarHBondContact O-N 3Å; R169-N173 PolarHBondContact O-OD1 3.35Å
170Y97.8Very high96.3Very high1 Ų161 Ų610%0.00428%0.283CS..Hα-helixtrans-67.2-39.5178.6-62.2-28.9000112.6M4 V27 F32 W50 V51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.72Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.42Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.37Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 AromaticContact CE2-CZ 3.9Å; F32-Y170 HydrophobicContact CZ-CD2 4.3Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å; W50-Y170 HydrophobicContact CE3-CD1 4.23Å; W50-Y170 HydrophobicContact CE3-CG 4.44Å; W50-Y170 HydrophobicContact CH2-CD2 4.41Å; W50-Y170 HydrophobicContact CH2-CG 4.06Å; W50-Y170 AromaticContact CZ3-CD1 3.57Å; W50-Y170 HydrophobicContact CZ3-CD1 3.57Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 HydrophobicContact CZ3-CE1 4.28Å; W50-Y170 AromaticContact CZ3-CG 3.53Å; W50-Y170 HydrophobicContact CZ3-CG 3.53Å; V51-Y170 HydrophobicContact CG2-CE1 4.42Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 2.81Å; W166-Y170 HydrophobicContact CB-CE2 4.12Å; W166-Y170 HydrophobicContact CE3-CD1 4.44Å; W166-Y170 AromaticContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE2 4.34Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 AromaticContact CZ3-CE1 3.94Å; W166-Y170 HydrophobicContact CZ3-CE1 3.94Å; W166-Y170 WeakPolarHBondContact O-CD2 3.21Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 2.9Å; L167-Y170 PolarHBondContact O-N 3.16Å; Y170-E172 VanDerWaalsContact C-N 3.28Å; Y170-E172 PolarHBondContact O-N 3.16Å; Y170-N173 PolarHBondContact O-N 3.37Å; Y170-G174 WeakPolarHBondContact O-CA 3.45Å; Y170-G174 PolarHBondContact O-N 3.23Å; Y170-L178 WeakPolarHBondContact O-CD1 3.49Å
171L97.2Very high96.2Very high15 Ų1558.9 Ų58.98%0.07928%0.281CS..Hα-helixtrans-63-34.5174.7-71169.2000112.5H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 3.94Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.26Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.83Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.43Å; L167-L171 PolarHBondContact O-N 3.48Å; R168-L171 PolarHBondContact O-N 3.33Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.48Å; L171-K175 PolarHBondContact O-N 3.23Å; L171-K175 VanDerWaalsContact O-N 3.15Å; L171-L178 HydrophobicContact CD2-CB 4.12Å; L171-L178 HydrophobicContact CD2-CD1 4.35Å; L171-Q179 HydrophobicContact CD2-CG 4.47Å; L171-Q179 PolarHBondContact O-NE2 3.44Å
172E96.8Very high96.1Very high123 Ų12360.8 Ų60.858%0.57528%0.283SS*.Hα-helixtrans-73.1-48.8174.2-170.859.9-151.100111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.21Å; R169-E172 PolarHBondContact O-N 2.83Å; Y170-E172 VanDerWaalsContact C-N 3.28Å; Y170-E172 PolarHBondContact O-N 3.16Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.86Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 3.32Å
173N97.1Very high96.1Very high50 Ų5061.6 Ų61.627%0.26729%0.289SS..Hα-helixtrans-59.7-40.9178.9-71-4000112.6W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.38Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3Å; Q53-N173 PolarHBondContact NE2-OD1 2.91Å; E54-N173 PolarHBondContact OE1-ND2 3.01Å; R169-N173 WeakPolarHBondContact O-CB 3.23Å; R169-N173 PolarHBondContact O-N 3Å; R169-N173 PolarHBondContact O-OD1 3.35Å; Y170-N173 PolarHBondContact O-N 3.37Å
174G96.2Very high96.1Very high3 Ų362.1 Ų62.13%0.03129%0.293CS..THydrogen-bonded Turntrans-102.818.8-175.600000113.7Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.45Å; Y170-G174 PolarHBondContact O-N 3.23Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.86Å; G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 2.89Å; G174-E176 VanDerWaalsContact O-N 3.16Å; G174-T177 CarbonylContact O-C 3.55Å; G174-T177 WeakPolarHBondContact O-CA 3.43Å; G174-T177 PolarHBondContact O-N 2.8Å; G174-T177 PolarHBondContact O-OG1 2.98Å; G174-L178 PolarHBondContact O-N 2.88Å
175K94.9Very high96.1Very high110 Ų11069.3 Ų69.348%0.47832%0.323SS..Hα-helixtrans-49.1-44.8-171-177.5173.6-176.1174.50114.1L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.48Å; L171-K175 PolarHBondContact O-N 3.23Å; L171-K175 VanDerWaalsContact O-N 3.15Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 3.32Å; K175-T177 PolarHBondContact O-N 2.92Å; K175-Q179 WeakPolarHBondContact O-CB 3.05Å; K175-Q179 PolarHBondContact O-N 2.99Å; K175-Q179 VanDerWaalsContact O-N 3.16Å
176E92.2Very high96.1Very high177 Ų17765.4 Ų65.483%0.82731%0.308SS*.Hα-helixtrans-64.2-23.5179.4-62.6-174.7165.400113.4G174 R180G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 2.89Å; G174-E176 VanDerWaalsContact O-N 3.16Å; E176-R180 WeakPolarHBondContact O-CD 3.49Å
177T91.9Very high96Very high44 Ų4467 Ų6727%0.2732%0.318SS..Hα-helixtrans-105.3-37.9-176.859.70000114W50 G174 K175 R180W50-T177 VanDerWaalsContact CD1-OG1 3.25Å; G174-T177 CarbonylContact O-C 3.55Å; G174-T177 WeakPolarHBondContact O-CA 3.43Å; G174-T177 PolarHBondContact O-N 2.8Å; G174-T177 PolarHBondContact O-OG1 2.98Å; K175-T177 PolarHBondContact O-N 2.92Å; T177-R180 WeakPolarHBondContact O-CG 3.34Å
178L93.6Very high95.9Very high4 Ų468.2 Ų68.22%0.02133%0.325CS..Hα-helixtrans-93.2-25.7-172.6-63.1171.7000112.7V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.12Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CG 4.49Å; T30-L178 HydrophobicContact CG2-CD2 4.08Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.38Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.13Å; W50-L178 HydrophobicContact CZ2-CG 4.41Å; Y170-L178 WeakPolarHBondContact O-CD1 3.49Å; L171-L178 HydrophobicContact CD2-CB 4.12Å; L171-L178 HydrophobicContact CD2-CD1 4.35Å; G174-L178 PolarHBondContact O-N 2.88Å
179Q92.1Very high95.9Very high92 Ų9264.1 Ų64.143%0.4331%0.313SS..SBendtrans-105.421.3179-57-178.239.700111.7L171 K175L171-Q179 HydrophobicContact CD2-CG 4.47Å; L171-Q179 PolarHBondContact O-NE2 3.44Å; K175-Q179 WeakPolarHBondContact O-CB 3.05Å; K175-Q179 PolarHBondContact O-N 2.99Å; K175-Q179 VanDerWaalsContact O-N 3.16Å
180R93.3Very high95.8Very high88 Ų8861 Ų6133%0.33230%0.303SS..  trans-97148.1172.280.9-172.9-173.5-137.11.9109.5E176 T177 E182 Y208E176-R180 WeakPolarHBondContact O-CD 3.49Å; T177-R180 WeakPolarHBondContact O-CG 3.34Å; R180-E182 HydrophobicContact CG-CG 4.45Å; R180-E182 IonicContact CZ-OE1 3.79Å; R180-E182 IonicContact NE-OE1 3.66Å; R180-E182 PolarHBondContact NE-OE1 3.37Å; R180-E182 IonicContact NH2-OE1 2.68Å; R180-E182 PolarHBondContact NH2-OE1 3.05Å; R180-Y208 HydrophobicContact CG-CD1 4.25Å; R180-Y208 WeakPolarHBondContact O-CD1 3.14Å
181A95.6Very high95.6Very high41 Ų4164.6 Ų64.634%0.33932%0.32SS..  trans-120.1120.2165.300000108.1Y208 E263A181-Y208 CarbonylContact C-O 3.56Å; A181-Y208 WeakPolarHBondContact CA-O 3.25Å; A181-E263 HydrophobicContact CB-CG 4.31Å
182E96.5Very high95.5Very high62 Ų6268.5 Ų68.529%0.2935%0.347SS..BIsolated β-bridgetrans-99.1115.2176.3-69-176.1-120.500108.5R180 F207 Y208 H262R180-E182 HydrophobicContact CG-CG 4.45Å; R180-E182 IonicContact CZ-OE1 3.79Å; R180-E182 IonicContact NE-OE1 3.66Å; R180-E182 PolarHBondContact NE-OE1 3.37Å; R180-E182 IonicContact NH2-OE1 2.68Å; R180-E182 PolarHBondContact NH2-OE1 3.05Å; E182-F207 VanDerWaalsContact O-CA 3.23Å; E182-F207 WeakPolarHBondContact O-CA 3.26Å; E182-F207 WeakPolarHBondContact O-CB 3.4Å; E182-Y208 PolarHBondContact N-O 3.07Å; E182-Y208 PolarHBondContact O-N 2.92Å; E182-Y208 VanDerWaalsContact O-N 3.09Å; E182-H262 PolarHBondContact O-CE1 3.23Å
183P97.6Very high95.2Very high67 Ų6767.8 Ų67.844%0.43535%0.346SS..PPolyproline II helixtrans-67.9148-179.826-32.9000111.5L265P183-L265 HydrophobicContact CB-CD2 3.89Å
184P98Very high95Very high11 Ų1168 Ų687%0.07135%0.351CS..PPolyproline II helixtrans-66138.4178.226.6-33.7000112.1T186 A204 F207 I212 M260 H262 L265P184-T186 HydrophobicContact CB-CG2 4Å; P184-T186 HydrophobicContact CG-CG2 4.09Å; P184-A204 HydrophobicContact CB-CB 3.88Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 3.92Å; P184-F207 HydrophobicContact CB-CG 4.18Å; P184-I212 HydrophobicContact CB-CD1 4.22Å; P184-I212 HydrophobicContact CG-CD1 4.13Å; P184-M260 HydrophobicContact CB-SD 3.9Å; P184-M260 HydrophobicContact CG-CG 4.48Å; P184-M260 HydrophobicContact CG-SD 3.39Å; P184-M260 WeakPolarHBondContact CG-SD 3.47Å; P184-H262 HydrophobicContact CG-CB 4.35Å; P184-L265 HydrophobicContact CG-CD1 4.13Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.39Å
185K97.8Very high94.6Very high157 Ų15775 Ų7568%0.68339%0.388SS*.EExtended strand (participates in β ladder)trans-79.6118.1161.7-64.7172.2-173.2166.20108.1L205K185-L205 HydrophobicContact CB-CB 4.48Å; K185-L205 PolarHBondContact N-O 2.99Å; K185-L205 PolarHBondContact O-N 3.15Å
186T97.1Very high94.5Very high43 Ų4376.6 Ų76.626%0.26440%0.397SS..EExtended strand (participates in β ladder)trans-116.6144.8-169.662.10000113.2P184 W203 M260 L269 L271P184-T186 HydrophobicContact CB-CG2 4Å; P184-T186 HydrophobicContact CG-CG2 4.09Å; T186-W203 VanDerWaalsContact CA-O 3.24Å; T186-W203 WeakPolarHBondContact CA-O 3.34Å; T186-M260 HydrophobicContact CG2-CE 3.51Å; T186-M260 HydrophobicContact CG2-SD 3.37Å; T186-M260 WeakPolarHBondContact CG2-SD 3.43Å; T186-L269 HydrophobicContact CG2-CD1 4.31Å; T186-L271 VanDerWaalsContact CB-CD1 3.48Å; T186-L271 HydrophobicContact CG2-CD1 4.07Å
187H96Very high94.7Very high80 Ų8072.7 Ų72.737%0.3738%0.379SS..EExtended strand (participates in β ladder)trans-159.3158.1168.761.4-72.5000110.4W203H187-W203 AromaticContact CD2-CD1 3.95Å; H187-W203 VanDerWaalsContact CE1-CB 3.42Å; H187-W203 WeakPolarHBondContact CE1-CB 3.29Å; H187-W203 AromaticContact CE1-CD1 3.87Å; H187-W203 AromaticContact CE1-CG 3.63Å; H187-W203 PolarHBondContact N-O 3.14Å; H187-W203 AromaticContact NE2-CD1 3.47Å; H187-W203 AromaticContact NE2-CG 3.69Å; H187-W203 PolarHBondContact O-N 2.8Å
188V97.7Very high94.9Very high24 Ų2470.6 Ų70.615%0.14537%0.366CS..EExtended strand (participates in β ladder)trans-110.3127.8174.5-1780000108.9L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.42Å; V188-L200 HydrophobicContact CG1-CD2 4.47Å; V188-R201 WeakPolarHBondContact CA-O 3.32Å; V188-C202 HydrophobicContact CG2-CB 4.48Å; V188-W216 HydrophobicContact CG1-CH2 3.92Å; V188-W216 HydrophobicContact CG1-CZ2 4.39Å; V188-W216 HydrophobicContact CG2-CH2 4.45Å; V188-L271 HydrophobicContact CG2-CB 3.9Å; V188-W273 HydrophobicContact CB-CB 4.48Å; V188-W273 HydrophobicContact CG1-CB 3.83Å
189T96.4Very high95Very high33 Ų3371.2 Ų71.220%0.20237%0.37CS..EExtended strand (participates in β ladder)trans-106.6144.2176.751.70000110.2H191 L200 R201 W203T189-H191 PolarHBondContact OG1-CE1 2.93Å; T189-H191 VanDerWaalsContact OG1-CE1 3.28Å; T189-L200 WeakPolarHBondContact O-CA 3.45Å; T189-R201 PolarHBondContact N-O 2.87Å; T189-R201 PolarHBondContact O-N 2.87Å; T189-R201 WeakPolarHBondContact OG1-CB 3.45Å; T189-R201 PolarHBondContact OG1-O 2.85Å; T189-R201 VanDerWaalsContact OG1-O 3.09Å; T189-W203 PolarHBondContact OG1-NE1 3.34Å; T189-W203 VanDerWaalsContact OG1-NE1 3.14Å
190H95.8Very high95.3Very high55 Ų5566.9 Ų66.926%0.25535%0.35SS..EExtended strand (participates in β ladder)trans-118.9125.3-179.5168.7-93.2000109.6A198 L200 W273H190-A198 WeakPolarHBondContact NE2-CB 3.02Å; H190-L200 HydrophobicContact CB-CD2 3.99Å; H190-W273 HydrophobicContact CB-CD2 4.17Å; H190-W273 HydrophobicContact CB-CG 4.21Å; H190-W273 HydrophobicContact CB-CZ2 4.03Å; H190-W273 VanDerWaalsContact CB-NE1 3.27Å; H190-W273 AromaticContact CG-CE2 3.81Å; H190-W273 AromaticContact CG-CZ2 3.83Å
191H94.4Very high95.5Very high78 Ų7865.1 Ų65.136%0.36134%0.343SS..EExtended strand (participates in β ladder)trans-126.2104.8-179.1-56.184.9000109.2T189 L193 A198 T199 R201T189-H191 PolarHBondContact OG1-CE1 2.93Å; T189-H191 VanDerWaalsContact OG1-CE1 3.28Å; H191-L193 PolarHBondContact O-N 2.62Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.26Å; H191-T199 PolarHBondContact N-O 2.82Å; H191-T199 PolarHBondContact O-N 2.94Å; H191-R201 PolarHBondContact CE1-NH1 2.82Å
192P93.8Very high95.6Very high97 Ų9763.2 Ų63.263%0.6333%0.327SS*.EExtended strand (participates in β ladder)trans-58.8130.8174.2-19.629.8000110.9
193L90.9Very high95.7Very high107 Ų10762.6 Ų62.656%0.5632%0.322SS*.  trans-100.9-40.6173.5-65178.4000111H191 E197 T199 V247H191-L193 PolarHBondContact O-N 2.62Å; L193-E197 PolarHBondContact N-O 2.72Å; L193-T199 WeakPolarHBondContact CD1-OG1 3.41Å; L193-V247 HydrophobicContact CD1-CG1 4.23Å; L193-V247 HydrophobicContact CD1-CG2 4.27Å
194S92.3Very high95.8Very high54 Ų5459.4 Ų59.438%0.37830%0.301SS..SBendtrans-150.9-178.1176.971.70000110.2H196 E197S194-H196 PolarHBondContact O-N 3.01Å; S194-H196 PolarHBondContact OG-N 2.99Å; S194-H196 VanDerWaalsContact OG-N 3.15Å; S194-E197 PolarHBondContact N-O 2.83Å; S194-E197 VanDerWaalsContact O-O 3.12Å; S194-E197 PolarHBondContact OG-N 2.98Å
195D89.2Confident95.8Very high150 Ų15061.4 Ų61.480%0.80231%0.311SS*.SBendtrans-62.9-18.9172.1-65.6-22.3000112.6S250D195-S250 WeakPolarHBondContact O-CB 3.22Å; D195-S250 PolarHBondContact O-OG 2.88Å; D195-S250 VanDerWaalsContact O-OG 3.05Å
196H92.8Very high95.8Very high145 Ų14554.9 Ų54.967%0.67129%0.289SS*.SBendtrans-107.8-16.5-173.7-56-47.5000114.1S194 P249 S250S194-H196 PolarHBondContact O-N 3.01Å; S194-H196 PolarHBondContact OG-N 2.99Å; S194-H196 VanDerWaalsContact OG-N 3.15Å; H196-P249 CarbonylContact O-C 3.53Å; H196-P249 WeakPolarHBondContact O-CA 3.44Å; H196-S250 PolarHBondContact O-N 2.84Å; H196-S250 PolarHBondContact O-OG 2.81Å
197E95.4Very high95.8Very high94 Ų9452.9 Ų52.944%0.43928%0.276SS..EExtended strand (participates in β ladder)trans-144.7146.9-171.7-65.9-179.5167.800112.5L193 S194 V247 V248 S250L193-E197 PolarHBondContact N-O 2.72Å; S194-E197 PolarHBondContact N-O 2.83Å; S194-E197 VanDerWaalsContact O-O 3.12Å; S194-E197 PolarHBondContact OG-N 2.98Å; E197-V247 HydrophobicContact CB-CG1 4.15Å; E197-V247 HydrophobicContact CG-CG1 4.39Å; E197-V248 WeakPolarHBondContact CA-O 3.35Å; E197-S250 PolarHBondContact N-OG 2.83Å
198A95.7Very high95.9Very high1 Ų149.2 Ų49.21%0.00826%0.259CS..EExtended strand (participates in β ladder)trans-137.5157.2172.200000110.9H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.02Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.26Å; A198-V247 WeakPolarHBondContact O-CA 3.44Å; A198-V248 HydrophobicContact CB-CG2 4.48Å; A198-V248 PolarHBondContact N-O 3.2Å; A198-V248 PolarHBondContact O-N 2.8Å
199T97.1Very high95.8Very high17 Ų1749 Ų4910%0.10426%0.258CS..EExtended strand (participates in β ladder)trans-97.2122.6169.7-54.40000109.8H191 L193 A245 V246H191-T199 PolarHBondContact N-O 2.82Å; H191-T199 PolarHBondContact O-N 2.94Å; L193-T199 WeakPolarHBondContact CD1-OG1 3.41Å; T199-A245 HydrophobicContact CG2-CB 3.88Å; T199-V246 WeakPolarHBondContact CA-O 3.37Å
200L97.8Very high95.9Very high0 Ų048.1 Ų48.10%025%0.254CS..EExtended strand (participates in β ladder)trans-92.6127.9163.9-63.2-176000109V188 T189 H190 W216 A245 V246 V248 E253 W273V188-L200 HydrophobicContact CG1-CB 4.42Å; V188-L200 HydrophobicContact CG1-CD2 4.47Å; T189-L200 WeakPolarHBondContact O-CA 3.45Å; H190-L200 HydrophobicContact CB-CD2 3.99Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.8Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.09Å; L200-W216 HydrophobicContact CD1-CZ3 4.23Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.45Å; L200-V246 HydrophobicContact CB-CG1 4.27Å; L200-V246 PolarHBondContact N-O 3.35Å; L200-V246 PolarHBondContact O-N 3.09Å; L200-V248 HydrophobicContact CD1-CG1 3.99Å; L200-V248 HydrophobicContact CD1-CG2 4.08Å; L200-V248 HydrophobicContact CG-CG1 4.13Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.09Å; L200-E253 HydrophobicContact CD2-CB 4.47Å; L200-E253 HydrophobicContact CD2-CG 4.32Å; L200-W273 HydrophobicContact CD1-CB 4.34Å; L200-W273 HydrophobicContact CD2-CB 3.82Å; L200-W273 HydrophobicContact CD2-CD2 4.37Å; L200-W273 HydrophobicContact CD2-CG 3.93Å
201R98Very high95.9Very high52 Ų5252.5 Ų52.520%0.19628%0.275CS..EExtended strand (participates in β ladder)trans-124.8117.8176.3-179-176.5-63.1120.52.7110.5V188 T189 H191 W203 W243 A244 A245V188-R201 WeakPolarHBondContact CA-O 3.32Å; T189-R201 PolarHBondContact N-O 2.87Å; T189-R201 PolarHBondContact O-N 2.87Å; T189-R201 WeakPolarHBondContact OG1-CB 3.45Å; T189-R201 PolarHBondContact OG1-O 2.85Å; T189-R201 VanDerWaalsContact OG1-O 3.09Å; H191-R201 PolarHBondContact CE1-NH1 2.82Å; R201-W203 HydrophobicContact CG-CZ2 4.4Å; R201-W243 HydrophobicContact CG-CB 4Å; R201-W243 HydrophobicContact CG-CD2 4.1Å; R201-W243 HydrophobicContact CG-CE3 3.86Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A244 WeakPolarHBondContact CA-O 3.45Å; R201-A245 HydrophobicContact CB-CB 3.99Å; R201-A245 HydrophobicContact CG-CB 4.11Å
202C98.1Very high96.1Very high0 Ų049.4 Ų49.40%026%0.261CS..EExtended strand (participates in β ladder)trans-90.8123.1176.8-176.30000109.4V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.48Å; C202-W216 HydrophobicContact CB-CH2 4.42Å; C202-W216 HydrophobicContact CB-CZ2 3.62Å; C202-W243 CarbonylContact O-C 3.48Å; C202-W243 WeakPolarHBondContact O-CA 3.45Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; C202-A244 PolarHBondContact N-O 3.24Å; C202-A244 PolarHBondContact O-N 3.09Å; C202-C258 HydrophobicContact CB-CB 3.53Å; C202-C258 WeakPolarHBondContact CB-SG 3.31Å; C202-C258 WeakPolarHBondContact SG-CB 3.4Å; C202-C258 CovalentContact SG-SG 2.04Å; C202-C258 PolarHBondContact SG-SG 2.78Å
203W98.3Very high96.2Very high49 Ų4947.7 Ų47.719%0.18625%0.249CC..EExtended strand (participates in β ladder)trans-107139.3-177.9-69.889.3000111.2T186 H187 T189 R201 L205 W243T186-W203 VanDerWaalsContact CA-O 3.24Å; T186-W203 WeakPolarHBondContact CA-O 3.34Å; H187-W203 AromaticContact CD2-CD1 3.95Å; H187-W203 VanDerWaalsContact CE1-CB 3.42Å; H187-W203 WeakPolarHBondContact CE1-CB 3.29Å; H187-W203 AromaticContact CE1-CD1 3.87Å; H187-W203 AromaticContact CE1-CG 3.63Å; H187-W203 PolarHBondContact N-O 3.14Å; H187-W203 AromaticContact NE2-CD1 3.47Å; H187-W203 AromaticContact NE2-CG 3.69Å; H187-W203 PolarHBondContact O-N 2.8Å; T189-W203 PolarHBondContact OG1-NE1 3.34Å; T189-W203 VanDerWaalsContact OG1-NE1 3.14Å; R201-W203 HydrophobicContact CG-CZ2 4.4Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.42Å; W203-W243 HydrophobicContact CD2-CB 3.97Å; W203-W243 HydrophobicContact CD2-CG 4.45Å; W203-W243 HydrophobicContact CE3-CB 3.9Å; W203-W243 AromaticContact CE3-CD1 3.85Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.39Å; W203-W243 AromaticContact CH2-CD1 3.7Å; W203-W243 HydrophobicContact CH2-CG 4.31Å; W203-W243 HydrophobicContact CZ3-CB 4.34Å; W203-W243 AromaticContact CZ3-CD1 3.41Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.41Å; W203-W243 HydrophobicContact CZ3-CG 4.11Å
204A98.4Very high96.5Very high0 Ų042.9 Ų42.90%022%0.224CC..EExtended strand (participates in β ladder)trans-120.9121.6163.500000107.9P184 F207 I212 L214 Q241 K242 M260P184-A204 HydrophobicContact CB-CB 3.88Å; A204-F207 HydrophobicContact CB-CD1 3.92Å; A204-F207 HydrophobicContact CB-CE1 3.65Å; A204-F207 WeakPolarHBondContact O-CE1 3.41Å; A204-I212 HydrophobicContact CB-CD1 3.7Å; A204-L214 HydrophobicContact CB-CD1 4.26Å; A204-L214 HydrophobicContact CB-CD2 4.29Å; A204-Q241 CarbonylContact O-C 3.48Å; A204-Q241 VanDerWaalsContact O-CA 3.26Å; A204-Q241 WeakPolarHBondContact O-CA 3.18Å; A204-K242 PolarHBondContact N-O 2.83Å; A204-K242 PolarHBondContact O-N 2.95Å; A204-K242 VanDerWaalsContact O-O 3.09Å; A204-M260 HydrophobicContact CB-CE 3.68Å; A204-M260 HydrophobicContact CB-SD 3.93Å
205L98.3Very high96.8Very high54 Ų5442.4 Ų42.428%0.28322%0.218SC..EExtended strand (participates in β ladder)trans-130.5145.2-176.5-59.1177.1000111K185 W203 F207 Q241K185-L205 HydrophobicContact CB-CB 4.48Å; K185-L205 PolarHBondContact N-O 2.99Å; K185-L205 PolarHBondContact O-N 3.15Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.42Å; L205-F207 PolarHBondContact O-N 3.04Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å
206G97.6Very high97.2Very high20 Ų2035.3 Ų35.321%0.20618%0.18CC..EExtended strand (participates in β ladder)trans69.531.7168.500000114T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.3Å; G206-F240 PolarHBondContact N-O 2.89Å
207F97.9Very high97.4Very high0 Ų030.2 Ų30.20%016%0.157CC..EExtended strand (participates in β ladder)trans-102.5156.6179.959.6-89.8000112.5E182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262E182-F207 VanDerWaalsContact O-CA 3.23Å; E182-F207 WeakPolarHBondContact O-CA 3.26Å; E182-F207 WeakPolarHBondContact O-CB 3.4Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 3.92Å; P184-F207 HydrophobicContact CB-CG 4.18Å; A204-F207 HydrophobicContact CB-CD1 3.92Å; A204-F207 HydrophobicContact CB-CE1 3.65Å; A204-F207 WeakPolarHBondContact O-CE1 3.41Å; L205-F207 PolarHBondContact O-N 3.04Å; F207-P209 WeakPolarHBondContact CD2-O 3.47Å; F207-I212 HydrophobicContact CD1-CD1 4Å; F207-I212 HydrophobicContact CD2-CB 4.32Å; F207-I212 HydrophobicContact CD2-CD1 4.02Å; F207-I212 HydrophobicContact CE1-CD1 3.9Å; F207-I212 HydrophobicContact CE1-CG2 4.47Å; F207-I212 HydrophobicContact CE2-CB 3.78Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 4.06Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.91Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; F207-T239 WeakPolarHBondContact O-CA 3.34Å; F207-F240 VanDerWaalsContact CD1-O 3.31Å; F207-F240 WeakPolarHBondContact CD1-O 3.48Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.25Å; F207-F240 WeakPolarHBondContact CE1-O 3.42Å; F207-F240 HydrophobicContact CE2-CB 3.49Å; F207-F240 VanDerWaalsContact CE2-CB 3.49Å; F207-F240 HydrophobicContact CE2-CG 4.48Å; F207-F240 HydrophobicContact CG-CB 4.47Å; F207-F240 HydrophobicContact CZ-CB 3.65Å; F207-F240 PolarHBondContact N-O 2.93Å; F207-F240 PolarHBondContact O-N 3.45Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.08Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.68Å
208Y97.3Very high97.5Very high4 Ų429.7 Ų29.72%0.01615%0.151CC..BIsolated β-bridgetrans-151.7136.7173.6178.2-84.5000109.2D29 T30 R180 A181 E182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 4.12Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.37Å; T30-Y208 PolarHBondContact OG1-OH 2.64Å; R180-Y208 HydrophobicContact CG-CD1 4.25Å; R180-Y208 WeakPolarHBondContact O-CD1 3.14Å; A181-Y208 CarbonylContact C-O 3.56Å; A181-Y208 WeakPolarHBondContact CA-O 3.25Å; E182-Y208 PolarHBondContact N-O 3.07Å; E182-Y208 PolarHBondContact O-N 2.92Å; E182-Y208 VanDerWaalsContact O-N 3.09Å; Y208-G238 WeakPolarHBondContact CD2-O 3.35Å; Y208-F240 HydrophobicContact CD2-CD2 4.44Å; Y208-F240 AromaticContact CD2-CE2 3.97Å; Y208-F240 HydrophobicContact CD2-CE2 3.97Å; Y208-F240 HydrophobicContact CE2-CE2 4.45Å; Y208-H262 PolarHBondContact O-CE1 3.2Å
209P96.8Very high97.4Very high19 Ų1934.1 Ų34.112%0.12317%0.174CC..SBendcis-72.6179.72.330.8-36.6000113.2D29 F207 E211 H262D29-P209 VanDerWaalsContact OD2-CB 3.27Å; D29-P209 WeakPolarHBondContact OD2-CB 3.38Å; F207-P209 WeakPolarHBondContact CD2-O 3.47Å; P209-E211 VanDerWaalsContact C-N 3.32Å; P209-E211 PolarHBondContact O-N 3.25Å; P209-H262 PolarHBondContact O-NE2 3.19Å
210A97.3Very high97.2Very high15 Ų1535.7 Ų35.712%0.12419%0.194CC..SBendtrans-70.6-25.2-175.300000113.8D29 I212 T232 F240D29-A210 HydrophobicContact CB-CB 4.3Å; D29-A210 WeakPolarHBondContact OD2-CB 3.49Å; D29-A210 PolarHBondContact OD2-N 3.32Å; A210-I212 PolarHBondContact O-N 2.81Å; A210-T232 HydrophobicContact CB-CG2 4.28Å; A210-F240 HydrophobicContact CB-CD1 3.73Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.76Å; A210-F240 HydrophobicContact CB-CZ 3.7Å
211E97.1Very high97Very high147 Ų14742.3 Ų42.369%0.68723%0.225SC*.  trans-64115.8179-172.360.5-147.300110.1P209 H262P209-E211 VanDerWaalsContact C-N 3.32Å; P209-E211 PolarHBondContact O-N 3.25Å; E211-H262 PolarHBondContact O-CD2 3.21Å
212I97.6Very high96.9Very high12 Ų1244.2 Ų44.26%0.06224%0.239CC..  trans-152140.2-179.4-163.9171.6000109.4P184 A204 F207 A210 L214 K242 M260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.22Å; P184-I212 HydrophobicContact CG-CD1 4.13Å; A204-I212 HydrophobicContact CB-CD1 3.7Å; F207-I212 HydrophobicContact CD1-CD1 4Å; F207-I212 HydrophobicContact CD2-CB 4.32Å; F207-I212 HydrophobicContact CD2-CD1 4.02Å; F207-I212 HydrophobicContact CE1-CD1 3.9Å; F207-I212 HydrophobicContact CE1-CG2 4.47Å; F207-I212 HydrophobicContact CE2-CB 3.78Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 4.06Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.91Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; A210-I212 PolarHBondContact O-N 2.81Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.68Å; I212-L214 HydrophobicContact CG1-CD1 3.61Å; I212-L214 HydrophobicContact CG2-CD1 4.01Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.58Å; I212-M260 HydrophobicContact CD1-CG 4.17Å; I212-M260 HydrophobicContact CD1-SD 4.03Å; I212-M260 HydrophobicContact CG1-CG 4.38Å; I212-Q261 WeakPolarHBondContact CG1-O 3.4Å; I212-H262 HydrophobicContact CD1-CB 4.26Å; I212-H262 HydrophobicContact CG1-CB 4.04Å
213T97.4Very high96.8Very high61 Ų6145.4 Ų45.437%0.37425%0.245SC..EExtended strand (participates in β ladder)trans-111.3125.5174.9-61.30000109.9T215 M260 Q261T213-T215 HydrophobicContact CG2-CG2 4.19Å; T213-M260 WeakPolarHBondContact O-CA 3.43Å; T213-Q261 PolarHBondContact N-O 2.86Å; T213-Q261 PolarHBondContact O-N 2.72Å
214L97.3Very high96.3Very high7 Ų748.1 Ų48.14%0.03727%0.267CS..EExtended strand (participates in β ladder)trans-122.8123.8174.2-85.665.2000108.7A204 I212 L229 K242 A244 H259 M260A204-L214 HydrophobicContact CB-CD1 4.26Å; A204-L214 HydrophobicContact CB-CD2 4.29Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.68Å; I212-L214 HydrophobicContact CG1-CD1 3.61Å; I212-L214 HydrophobicContact CG2-CD1 4.01Å; L214-L229 HydrophobicContact CB-CD1 4.1Å; L214-K242 HydrophobicContact CD1-CD 4.18Å; L214-K242 HydrophobicContact CD2-CB 4.47Å; L214-K242 HydrophobicContact CD2-CG 4.47Å; L214-A244 HydrophobicContact CB-CB 4.11Å; L214-A244 HydrophobicContact CD2-CB 4.28Å; L214-H259 WeakPolarHBondContact CA-O 3.49Å; L214-M260 HydrophobicContact CD1-CE 4.12Å; L214-M260 HydrophobicContact CD1-CG 4.05Å; L214-M260 HydrophobicContact CD1-SD 4.46Å; L214-M260 HydrophobicContact CD2-CE 4.25Å; L214-M260 HydrophobicContact CG-CE 3.98Å
215T97.2Very high95.8Very high43 Ų4357.2 Ų57.226%0.26431%0.309SS..EExtended strand (participates in β ladder)trans-133.3144.6175.756.60000111.1T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.19Å; T215-C258 CarbonylContact O-C 3.57Å; T215-C258 WeakPolarHBondContact O-CA 3.22Å; T215-H259 PolarHBondContact N-O 3.05Å; T215-H259 PolarHBondContact O-N 3.19Å; T215-H259 WeakPolarHBondContact OG1-CB 3.3Å
216W97.9Very high95.2Very high2 Ų259.9 Ų59.91%0.00832%0.324CS..EExtended strand (participates in β ladder)trans-97.7136.3168.4-82.9105.1000109.7V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.92Å; V188-W216 HydrophobicContact CG1-CZ2 4.39Å; V188-W216 HydrophobicContact CG2-CH2 4.45Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.8Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.09Å; L200-W216 HydrophobicContact CD1-CZ3 4.23Å; C202-W216 HydrophobicContact CB-CH2 4.42Å; C202-W216 HydrophobicContact CB-CZ2 3.62Å; W216-Q223 HydrophobicContact CB-CB 4.27Å; W216-Q223 PolarHBondContact O-N 2.89Å; W216-A244 PolarHBondContact NE1-O 3.32Å; W216-V246 HydrophobicContact CB-CB 4.48Å; W216-V246 HydrophobicContact CB-CG1 4.33Å; W216-V246 HydrophobicContact CD2-CB 4.43Å; W216-V246 HydrophobicContact CD2-CG1 3.57Å; W216-V246 HydrophobicContact CE3-CG1 3.99Å; W216-V246 HydrophobicContact CG-CB 4.09Å; W216-V246 HydrophobicContact CG-CG1 3.73Å; W216-V246 HydrophobicContact CZ2-CG1 4.31Å; W216-T257 VanDerWaalsContact CE3-C 3.41Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.11Å; W216-C258 HydrophobicContact CH2-CB 4.02Å; W216-C258 HydrophobicContact CZ2-CB 4.12Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å
217Q97.6Very high95Very high38 Ų3860 Ų6018%0.17832%0.321CS..EExtended strand (participates in β ladder)trans-120.7142.2172.5-69-170.8-4.800110.5E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.54Å; Q217-E221 VanDerWaalsContact CA-O 3.26Å; Q217-E221 WeakPolarHBondContact CA-O 3.22Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 2.83Å; Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.29Å; Q217-Y256 WeakPolarHBondContact O-CA 3.41Å; Q217-T257 PolarHBondContact N-O 2.74Å; Q217-T257 PolarHBondContact O-N 3.44Å; Q217-H259 PolarHBondContact OE1-CE1 3.43Å; Q217-H259 PolarHBondContact OE1-NE2 2.62Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.11Å
218R96.9Very high95Very high82 Ų8265.5 Ų65.531%0.30935%0.346SS..EExtended strand (participates in β ladder)trans-113.9117.2168.3-168.1-177.496.7-177-0.3109G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 2.87Å; R218-E221 PolarHBondContact N-O 3.18Å; R218-E221 PolarHBondContact O-N 3.26Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-R255 WeakPolarHBondContact CA-O 3.38Å; R218-R255 HydrophobicContact CG-CB 4.27Å; R218-Y256 HydrophobicContact CB-CD1 4.13Å; R218-Y256 HydrophobicContact CB-CE1 3.92Å; R218-Y256 VanDerWaalsContact CD-OH 3.26Å; R218-Y256 WeakPolarHBondContact CD-OH 3.44Å; R218-Y256 HydrophobicContact CG-CD1 4.33Å; R218-Y256 HydrophobicContact CG-CD2 4.29Å; R218-Y256 HydrophobicContact CG-CE1 4Å; R218-Y256 HydrophobicContact CG-CE2 3.93Å; R218-Y256 HydrophobicContact CG-CG 4.48Å
219D94.4Very high94.9Very high95 Ų9569.6 Ų69.651%0.50837%0.368SS..THydrogen-bonded Turntrans50.130.7-175.2-46.1-61000113.8R255D219-R255 PolarHBondContact N-O 2.96Å; D219-R255 WeakPolarHBondContact OD1-CB 3.34Å; D219-R255 IonicContact OD1-CZ 2.74Å; D219-R255 IonicContact OD1-NE 3.51Å; D219-R255 PolarHBondContact OD1-NE 3.07Å; D219-R255 IonicContact OD1-NH2 3.2Å; D219-R255 IonicContact OD2-CZ 3.34Å; D219-R255 IonicContact OD2-NE 3.42Å; D219-R255 PolarHBondContact OD2-NE 3.46Å; D219-R255 IonicContact OD2-NH2 3.48Å; D219-R255 PolarHBondContact OD2-NH2 3.07Å
220G91.4Very high94.9Very high50 Ų5070.2 Ų70.252%0.51537%0.371SS..THydrogen-bonded Turntrans91.1-1.9-177.200000115.9R218R218-G220 PolarHBondContact O-N 2.87Å
221E95.3Very high94.9Very high138 Ų13877.8 Ų77.865%0.64540%0.404SS*.EExtended strand (participates in β ladder)trans-98.2126.7176.7-64.2-175.5168.500111.9Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.54Å; Q217-E221 VanDerWaalsContact CA-O 3.26Å; Q217-E221 WeakPolarHBondContact CA-O 3.22Å; R218-E221 PolarHBondContact N-O 3.18Å; R218-E221 PolarHBondContact O-N 3.26Å; E221-Q223 PolarHBondContact O-NE2 3.41Å
222D95.2Very high94.9Very high93 Ų9372.9 Ų72.950%0.49738%0.384SS..EExtended strand (participates in β ladder)trans-61.1133.9179.6-71.1-24.1000112.5Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 2.83Å
223Q94.7Very high94.9Very high25 Ų2576.8 Ų76.812%0.11740%0.398CS..  trans-105.139.8-177.6-57.5-60.4-67.700112.1W216 R218 E221 Q225 D226 T227 Y256W216-Q223 HydrophobicContact CB-CB 4.27Å; W216-Q223 PolarHBondContact O-N 2.89Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 3.41Å; Q223-Q225 VanDerWaalsContact C-N 3.32Å; Q223-Q225 PolarHBondContact O-N 3.38Å; Q223-D226 PolarHBondContact O-N 3.37Å; Q223-T227 WeakPolarHBondContact O-CB 3.46Å; Q223-T227 PolarHBondContact O-N 3.36Å; Q223-T227 VanDerWaalsContact O-N 3.1Å; Q223-T227 PolarHBondContact O-OG1 3.32Å; Q223-Y256 HydrophobicContact CG-CE1 4.35Å
224T87.9Confident94.9Very high106 Ų10678.3 Ų78.365%0.6541%0.409SS*.THydrogen-bonded Turntrans-59.1-36.2-169-45.20000114.1
225Q88.7Confident94.9Very high190 Ų19080.4 Ų80.489%0.88843%0.427SS*.THydrogen-bonded Turntrans-75.8-32.2-178.5-66.8-174.711.900113.1Q223 T227Q223-Q225 VanDerWaalsContact C-N 3.32Å; Q223-Q225 PolarHBondContact O-N 3.38Å; Q225-T227 VanDerWaalsContact C-N 3.34Å
226D85.8Confident94.8Very high110 Ų11081.9 Ų81.959%0.58845%0.452SS*.THydrogen-bonded Turntrans-93.30.8-177.6-58.1-49.6000112.4Q223Q223-D226 PolarHBondContact O-N 3.37Å
227T94Very high94.5Very high23 Ų2387.1 Ų87.114%0.14148%0.48CS..EExtended strand (participates in β ladder)trans-95.6120.3-179.9-63.80000110.8Q223 Q225 L229 A244 A245Q223-T227 WeakPolarHBondContact O-CB 3.46Å; Q223-T227 PolarHBondContact O-N 3.36Å; Q223-T227 VanDerWaalsContact O-N 3.1Å; Q223-T227 PolarHBondContact O-OG1 3.32Å; Q225-T227 VanDerWaalsContact C-N 3.34Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.79Å; T227-A244 HydrophobicContact CG2-CB 3.95Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 VanDerWaalsContact CA-O 3.31Å; T227-A245 WeakPolarHBondContact CA-O 3.5Å
228E96.4Very high94.3Very high116 Ų11687.4 Ų87.454%0.54249%0.492SS..EExtended strand (participates in β ladder)trans-77105.2163.3-173.9-174.1-171.400108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.23Å; E228-W243 HydrophobicContact CG-CH2 3.91Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.23Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.23Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.46Å; E228-A245 HydrophobicContact CB-CB 4.4Å; E228-A245 PolarHBondContact N-O 3.4Å; E228-A245 PolarHBondContact O-N 3.28Å
229L96.6Very high94.3Very high89 Ų8983.9 Ų83.947%0.46648%0.48SS..EExtended strand (participates in β ladder)trans-109.6119.3177.8-174.268.3000109.9L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.1Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.79Å; L229-K242 HydrophobicContact CD1-CD 4.5Å; L229-A244 HydrophobicContact CD1-CB 3.65Å
230V96.8Very high94.4Very high32 Ų3280.5 Ų80.519%0.19446%0.461CS..PPolyproline II helixtrans-83.6153.1174.9-64.60000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 WeakPolarHBondContact O-CE 3.24Å; V230-K242 WeakPolarHBondContact O-CG 3.13Å; V230-K242 PolarHBondContact O-NZ 3.02Å; V230-W243 HydrophobicContact CB-CD2 4.49Å; V230-W243 HydrophobicContact CB-CZ2 4.38Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.26Å; V230-W243 HydrophobicContact CG1-CH2 3.55Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.06Å; V230-W243 HydrophobicContact CG2-CD2 3.74Å; V230-W243 HydrophobicContact CG2-CE3 4.46Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.38Å; V230-W243 WeakPolarHBondContact CG2-O 3.2Å; V230-W243 PolarHBondContact N-O 3.02Å
231E96.9Very high94.8Very high174 Ų17480.2 Ų80.281%0.81345%0.446SS*.PPolyproline II helixtrans-57.8148.2167.5-67.5-176.3173.700111.1R233E231-R233 PolarHBondContact O-N 2.77Å
232T97.9Very high94.9Very high45 Ų4574.7 Ų74.728%0.27642%0.42SS..PPolyproline II helixtrans-68129.6174.2-560000108.5F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; A210-T232 HydrophobicContact CB-CG2 4.28Å; T232-F240 HydrophobicContact CG2-CB 3.77Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.1Å; T232-K242 WeakPolarHBondContact OG1-CD 3.41Å; T232-K242 PolarHBondContact OG1-NZ 3.47Å
233R97.4Very high95.1Very high93 Ų9371.4 Ų71.435%0.35140%0.401SS..EExtended strand (participates in β ladder)trans-126.2145.8-174.868.9-167.8-178.5-160.3-0.2111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 2.77Å; R233-F240 WeakPolarHBondContact O-CA 3.43Å; R233-Q241 HydrophobicContact CG-CG 3.59Å; R233-Q241 PolarHBondContact N-O 2.81Å; R233-Q241 WeakPolarHBondContact O-CG 3.47Å; R233-Q241 PolarHBondContact O-N 2.85Å
234P97.4Very high95.2Very high94 Ų9470.2 Ų70.261%0.6140%0.395SS*.EExtended strand (participates in β ladder)trans-68.5144.4178.128.4-34.4000111.1F240P234-F240 HydrophobicContact CB-CE1 4.36Å
235A96.8Very high95.7Very high50 Ų5065.3 Ų65.341%0.41337%0.365SS..  trans-86.8-18.9172.500000112.8T239A235-T239 WeakPolarHBondContact CB-O 3.47Å; A235-T239 PolarHBondContact N-O 3.03Å
236G93.8Very high96.1Very high75 Ų7556.4 Ų56.477%0.77332%0.324SS*.SBendtrans98.2-7.8178.800000114.9
237D93Very high96.6Very high112 Ų11254.5 Ų54.560%0.59932%0.316SS*.SBendtrans-104.210.7176.260.61.6000113.1T239D237-T239 WeakPolarHBondContact OD1-CB 3.33Å; D237-T239 PolarHBondContact OD1-N 2.56Å; D237-T239 PolarHBondContact OD1-OG1 3.24Å
238G92.1Very high96.8Very high43 Ų4353.5 Ų53.544%0.44331%0.31SS..SBendtrans92.6-5-173.900000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.35Å
239T96.9Very high96.7Very high8 Ų850 Ų505%0.04930%0.298CS..  trans-101.7173.3175.173.30000112.5G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.3Å; F207-T239 WeakPolarHBondContact O-CA 3.34Å; A235-T239 WeakPolarHBondContact CB-O 3.47Å; A235-T239 PolarHBondContact N-O 3.03Å; D237-T239 WeakPolarHBondContact OD1-CB 3.33Å; D237-T239 PolarHBondContact OD1-N 2.56Å; D237-T239 PolarHBondContact OD1-OG1 3.24Å
240F98.2Very high96.5Very high25 Ų2548.3 Ų48.311%0.1129%0.293CS..EExtended strand (participates in β ladder)trans-120.8162.6-177.3-63.6-85.4000112.4D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.71Å; G206-F240 PolarHBondContact N-O 2.89Å; F207-F240 VanDerWaalsContact CD1-O 3.31Å; F207-F240 WeakPolarHBondContact CD1-O 3.48Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.25Å; F207-F240 WeakPolarHBondContact CE1-O 3.42Å; F207-F240 HydrophobicContact CE2-CB 3.49Å; F207-F240 VanDerWaalsContact CE2-CB 3.49Å; F207-F240 HydrophobicContact CE2-CG 4.48Å; F207-F240 HydrophobicContact CG-CB 4.47Å; F207-F240 HydrophobicContact CZ-CB 3.65Å; F207-F240 PolarHBondContact N-O 2.93Å; F207-F240 PolarHBondContact O-N 3.45Å; Y208-F240 HydrophobicContact CD2-CD2 4.44Å; Y208-F240 AromaticContact CD2-CE2 3.97Å; Y208-F240 HydrophobicContact CD2-CE2 3.97Å; Y208-F240 HydrophobicContact CE2-CE2 4.45Å; A210-F240 HydrophobicContact CB-CD1 3.73Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.76Å; A210-F240 HydrophobicContact CB-CZ 3.7Å; T232-F240 HydrophobicContact CG2-CB 3.77Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.1Å; R233-F240 WeakPolarHBondContact O-CA 3.43Å; P234-F240 HydrophobicContact CB-CE1 4.36Å
241Q98.3Very high96.2Very high44 Ų4450.1 Ų50.121%0.20632%0.318CS..EExtended strand (participates in β ladder)trans-140.9146.2173.842.2166.1-1900110.1A204 L205 R233A204-Q241 CarbonylContact O-C 3.48Å; A204-Q241 VanDerWaalsContact O-CA 3.26Å; A204-Q241 WeakPolarHBondContact O-CA 3.18Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å; R233-Q241 HydrophobicContact CG-CG 3.59Å; R233-Q241 PolarHBondContact N-O 2.81Å; R233-Q241 WeakPolarHBondContact O-CG 3.47Å; R233-Q241 PolarHBondContact O-N 2.85Å
242K98.5Very high96.1Very high22 Ų2244.8 Ų44.810%0.09629%0.293CS..EExtended strand (participates in β ladder)trans-151.9154.9177.3-162.5-175.2-172.969.60108.9A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 2.83Å; A204-K242 PolarHBondContact O-N 2.95Å; A204-K242 VanDerWaalsContact O-O 3.09Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.08Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.58Å; L214-K242 HydrophobicContact CD1-CD 4.18Å; L214-K242 HydrophobicContact CD2-CB 4.47Å; L214-K242 HydrophobicContact CD2-CG 4.47Å; L229-K242 HydrophobicContact CD1-CD 4.5Å; V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 WeakPolarHBondContact O-CE 3.24Å; V230-K242 WeakPolarHBondContact O-CG 3.13Å; V230-K242 PolarHBondContact O-NZ 3.02Å; T232-K242 WeakPolarHBondContact OG1-CD 3.41Å; T232-K242 PolarHBondContact OG1-NZ 3.47Å
243W98.1Very high96Very high24 Ų2443.5 Ų43.59%0.09128%0.284CS..EExtended strand (participates in β ladder)trans-144.9157169.658.1-97.9000111.4R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 4Å; R201-W243 HydrophobicContact CG-CD2 4.1Å; R201-W243 HydrophobicContact CG-CE3 3.86Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.48Å; C202-W243 WeakPolarHBondContact O-CA 3.45Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; W203-W243 HydrophobicContact CD2-CB 3.97Å; W203-W243 HydrophobicContact CD2-CG 4.45Å; W203-W243 HydrophobicContact CE3-CB 3.9Å; W203-W243 AromaticContact CE3-CD1 3.85Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.39Å; W203-W243 AromaticContact CH2-CD1 3.7Å; W203-W243 HydrophobicContact CH2-CG 4.31Å; W203-W243 HydrophobicContact CZ3-CB 4.34Å; W203-W243 AromaticContact CZ3-CD1 3.41Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.41Å; W203-W243 HydrophobicContact CZ3-CG 4.11Å; E228-W243 HydrophobicContact CB-CZ3 4.23Å; E228-W243 HydrophobicContact CG-CH2 3.91Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.23Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.23Å; V230-W243 HydrophobicContact CB-CD2 4.49Å; V230-W243 HydrophobicContact CB-CZ2 4.38Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.26Å; V230-W243 HydrophobicContact CG1-CH2 3.55Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.06Å; V230-W243 HydrophobicContact CG2-CD2 3.74Å; V230-W243 HydrophobicContact CG2-CE3 4.46Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.38Å; V230-W243 WeakPolarHBondContact CG2-O 3.2Å; V230-W243 PolarHBondContact N-O 3.02Å; W243-A245 HydrophobicContact CE3-CB 3.94Å; W243-A245 HydrophobicContact CZ3-CB 3.64Å
244A98.1Very high95.8Very high0 Ų044.2 Ų44.20%029%0.291CS..EExtended strand (participates in β ladder)trans-128.1132.1173.400000108.4R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.45Å; C202-A244 PolarHBondContact N-O 3.24Å; C202-A244 PolarHBondContact O-N 3.09Å; L214-A244 HydrophobicContact CB-CB 4.11Å; L214-A244 HydrophobicContact CD2-CB 4.28Å; W216-A244 PolarHBondContact NE1-O 3.32Å; T227-A244 HydrophobicContact CG2-CB 3.95Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.46Å; L229-A244 HydrophobicContact CD1-CB 3.65Å
245A97.7Very high95.7Very high3 Ų344.6 Ų44.63%0.02528%0.28CS..EExtended strand (participates in β ladder)trans-123.8145.1179.100000111.9T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.88Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.45Å; R201-A245 HydrophobicContact CB-CB 3.99Å; R201-A245 HydrophobicContact CG-CB 4.11Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 VanDerWaalsContact CA-O 3.31Å; T227-A245 WeakPolarHBondContact CA-O 3.5Å; E228-A245 HydrophobicContact CB-CB 4.4Å; E228-A245 PolarHBondContact N-O 3.4Å; E228-A245 PolarHBondContact O-N 3.28Å; W243-A245 HydrophobicContact CE3-CB 3.94Å; W243-A245 HydrophobicContact CZ3-CB 3.64Å
246V97.7Very high95.7Very high2 Ų242.6 Ų42.61%0.01226%0.262CS..EExtended strand (participates in β ladder)trans-136142176.463.40000109T199 L200 W216 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.37Å; L200-V246 HydrophobicContact CB-CG1 4.27Å; L200-V246 PolarHBondContact N-O 3.35Å; L200-V246 PolarHBondContact O-N 3.09Å; W216-V246 HydrophobicContact CB-CB 4.48Å; W216-V246 HydrophobicContact CB-CG1 4.33Å; W216-V246 HydrophobicContact CD2-CB 4.43Å; W216-V246 HydrophobicContact CD2-CG1 3.57Å; W216-V246 HydrophobicContact CE3-CG1 3.99Å; W216-V246 HydrophobicContact CG-CB 4.09Å; W216-V246 HydrophobicContact CG-CG1 3.73Å; W216-V246 HydrophobicContact CZ2-CG1 4.31Å; V246-V248 HydrophobicContact CG1-CG1 3.8Å; V246-V248 HydrophobicContact CG2-CG1 4.47Å; V246-Y256 HydrophobicContact CG1-CD1 3.99Å; V246-Y256 HydrophobicContact CG1-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4.34Å; V246-Y256 HydrophobicContact CG2-CE1 4.02Å
247V97.1Very high95.9Very high71 Ų7140.5 Ų40.543%0.4324%0.235SC..EExtended strand (participates in β ladder)trans-85.3128171.7-179.10000108.2L193 E197 A198L193-V247 HydrophobicContact CD1-CG1 4.23Å; L193-V247 HydrophobicContact CD1-CG2 4.27Å; E197-V247 HydrophobicContact CB-CG1 4.15Å; E197-V247 HydrophobicContact CG-CG1 4.39Å; A198-V247 WeakPolarHBondContact O-CA 3.44Å
248V96.4Very high96.2Very high1 Ų135.2 Ų35.21%0.00621%0.206CC..EExtended strand (participates in β ladder)trans-126145.1-175.9-52.30000110.4E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.35Å; A198-V248 HydrophobicContact CB-CG2 4.48Å; A198-V248 PolarHBondContact N-O 3.2Å; A198-V248 PolarHBondContact O-N 2.8Å; L200-V248 HydrophobicContact CD1-CG1 3.99Å; L200-V248 HydrophobicContact CD1-CG2 4.08Å; L200-V248 HydrophobicContact CG-CG1 4.13Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; V246-V248 HydrophobicContact CG1-CG1 3.8Å; V246-V248 HydrophobicContact CG2-CG1 4.47Å; V248-E253 HydrophobicContact CG2-CG 3.92Å; V248-Y256 HydrophobicContact CB-CD2 3.97Å; V248-Y256 HydrophobicContact CB-CE2 3.72Å; V248-Y256 HydrophobicContact CB-CG 4.49Å; V248-Y256 HydrophobicContact CG1-CD1 3.67Å; V248-Y256 HydrophobicContact CG1-CD2 3.55Å; V248-Y256 HydrophobicContact CG1-CE1 3.67Å; V248-Y256 HydrophobicContact CG1-CE2 3.58Å; V248-Y256 HydrophobicContact CG1-CG 3.59Å
249P96.1Very high96.4Very high44 Ų4435.2 Ų35.229%0.28620%0.195SC..EExtended strand (participates in β ladder)trans-64.8138.9170.3-19.532000111.2H196 G251 Q252H196-P249 CarbonylContact O-C 3.53Å; H196-P249 WeakPolarHBondContact O-CA 3.44Å; P249-G251 PolarHBondContact O-N 3.43Å; P249-Q252 HydrophobicContact CB-CB 4.4Å; P249-Q252 HydrophobicContact CB-CG 4.19Å; P249-Q252 WeakPolarHBondContact O-CB 3.42Å; P249-Q252 PolarHBondContact O-N 2.86Å
250S92.2Very high96.4Very high52 Ų5234.9 Ų34.936%0.36419%0.192SC..THydrogen-bonded Turntrans-53.7130.6175.4-62.10000111D195 H196 E197 Q252 E253D195-S250 WeakPolarHBondContact O-CB 3.22Å; D195-S250 PolarHBondContact O-OG 2.88Å; D195-S250 VanDerWaalsContact O-OG 3.05Å; H196-S250 PolarHBondContact O-N 2.84Å; H196-S250 PolarHBondContact O-OG 2.81Å; E197-S250 PolarHBondContact N-OG 2.83Å; S250-Q252 VanDerWaalsContact C-N 3.32Å; S250-E253 WeakPolarHBondContact CA-OE1 3.34Å
251G90.9Very high96.4Very high70 Ų7039 Ų3972%0.72221%0.212SC*.THydrogen-bonded Turntrans84.7-2-178.300000114.9P249 E253P249-G251 PolarHBondContact O-N 3.43Å; G251-E253 WeakPolarHBondContact CA-OE2 3.48Å; G251-E253 VanDerWaalsContact N-CD 3.28Å; G251-E253 PolarHBondContact N-OE1 3.43Å; G251-E253 PolarHBondContact N-OE2 2.86Å
252Q94.6Very high96.4Very high63 Ų6337.8 Ų37.829%0.29421%0.206SC..  trans-1066.4174.8-60.8-168.142.100113.2P249 S250 Q254 R255 Y256P249-Q252 HydrophobicContact CB-CB 4.4Å; P249-Q252 HydrophobicContact CB-CG 4.19Å; P249-Q252 WeakPolarHBondContact O-CB 3.42Å; P249-Q252 PolarHBondContact O-N 2.86Å; S250-Q252 VanDerWaalsContact C-N 3.32Å; Q252-Q254 PolarHBondContact O-N 3.22Å; Q252-Q254 VanDerWaalsContact O-N 3.13Å; Q252-R255 WeakPolarHBondContact O-CB 3.34Å; Q252-R255 PolarHBondContact O-N 2.83Å; Q252-Y256 HydrophobicContact CB-CE2 4.45Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.05Å
253E94.3Very high96.2Very high18 Ų1843.8 Ų43.88%0.08424%0.235CC..G310 helixtrans-56.9-35.5-172.8-57.980.4-177.100112.3L200 V248 S250 G251 R255 Y256 W273L200-E253 HydrophobicContact CD1-CB 4.09Å; L200-E253 HydrophobicContact CD2-CB 4.47Å; L200-E253 HydrophobicContact CD2-CG 4.32Å; V248-E253 HydrophobicContact CG2-CG 3.92Å; S250-E253 WeakPolarHBondContact CA-OE1 3.34Å; G251-E253 WeakPolarHBondContact CA-OE2 3.48Å; G251-E253 VanDerWaalsContact N-CD 3.28Å; G251-E253 PolarHBondContact N-OE1 3.43Å; G251-E253 PolarHBondContact N-OE2 2.86Å; E253-R255 PolarHBondContact O-N 2.84Å; E253-Y256 PolarHBondContact O-N 3.29Å; E253-Y256 VanDerWaalsContact O-N 3.11Å; E253-W273 HydrophobicContact CB-CD2 4.36Å; E253-W273 HydrophobicContact CB-CE3 3.38Å; E253-W273 HydrophobicContact CB-CZ3 3.79Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.75Å
254Q94.1Very high96.1Very high108 Ų10843.6 Ų43.651%0.50524%0.241SC..G310 helixtrans-69.7-16.1-179.9-62.7-57.2-41.600114.1Q252 Y256 W273Q252-Q254 PolarHBondContact O-N 3.22Å; Q252-Q254 VanDerWaalsContact O-N 3.13Å; Q254-Y256 VanDerWaalsContact C-N 3.25Å; Q254-W273 PolarHBondContact NE2-O 3.18Å
255R95.9Very high96Very high101 Ų10145.2 Ų45.238%0.38125%0.249SC..G310 helixtrans-78.6-15173.9-62.7175.368.4179.89.8112.2R218 D219 Q252 E253R218-R255 WeakPolarHBondContact CA-O 3.38Å; R218-R255 HydrophobicContact CG-CB 4.27Å; D219-R255 PolarHBondContact N-O 2.96Å; D219-R255 WeakPolarHBondContact OD1-CB 3.34Å; D219-R255 IonicContact OD1-CZ 2.74Å; D219-R255 IonicContact OD1-NE 3.51Å; D219-R255 PolarHBondContact OD1-NE 3.07Å; D219-R255 IonicContact OD1-NH2 3.2Å; D219-R255 IonicContact OD2-CZ 3.34Å; D219-R255 IonicContact OD2-NE 3.42Å; D219-R255 PolarHBondContact OD2-NE 3.46Å; D219-R255 IonicContact OD2-NH2 3.48Å; D219-R255 PolarHBondContact OD2-NH2 3.07Å; Q252-R255 WeakPolarHBondContact O-CB 3.34Å; Q252-R255 PolarHBondContact O-N 2.83Å; E253-R255 PolarHBondContact O-N 2.84Å
256Y97.1Very high95.8Very high8 Ų854.7 Ų54.73%0.03129%0.293CS..EExtended strand (participates in β ladder)trans-98.7129.4-178.5-69.6-99.9000110.3Q217 R218 Q223 V246 V248 Q252 E253 Q254Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.29Å; Q217-Y256 WeakPolarHBondContact O-CA 3.41Å; R218-Y256 HydrophobicContact CB-CD1 4.13Å; R218-Y256 HydrophobicContact CB-CE1 3.92Å; R218-Y256 VanDerWaalsContact CD-OH 3.26Å; R218-Y256 WeakPolarHBondContact CD-OH 3.44Å; R218-Y256 HydrophobicContact CG-CD1 4.33Å; R218-Y256 HydrophobicContact CG-CD2 4.29Å; R218-Y256 HydrophobicContact CG-CE1 4Å; R218-Y256 HydrophobicContact CG-CE2 3.93Å; R218-Y256 HydrophobicContact CG-CG 4.48Å; Q223-Y256 HydrophobicContact CG-CE1 4.35Å; V246-Y256 HydrophobicContact CG1-CD1 3.99Å; V246-Y256 HydrophobicContact CG1-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4.34Å; V246-Y256 HydrophobicContact CG2-CE1 4.02Å; V248-Y256 HydrophobicContact CB-CD2 3.97Å; V248-Y256 HydrophobicContact CB-CE2 3.72Å; V248-Y256 HydrophobicContact CB-CG 4.49Å; V248-Y256 HydrophobicContact CG1-CD1 3.67Å; V248-Y256 HydrophobicContact CG1-CD2 3.55Å; V248-Y256 HydrophobicContact CG1-CE1 3.67Å; V248-Y256 HydrophobicContact CG1-CE2 3.58Å; V248-Y256 HydrophobicContact CG1-CG 3.59Å; Q252-Y256 HydrophobicContact CB-CE2 4.45Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.05Å; E253-Y256 PolarHBondContact O-N 3.29Å; E253-Y256 VanDerWaalsContact O-N 3.11Å; Q254-Y256 VanDerWaalsContact C-N 3.25Å
257T97.6Very high95.7Very high32 Ų3261.9 Ų61.920%0.19633%0.326CS..EExtended strand (participates in β ladder)trans-130.6136178.350.80000109.9W216 Q217 H259 T270 L271W216-T257 VanDerWaalsContact CE3-C 3.41Å; Q217-T257 PolarHBondContact N-O 2.74Å; Q217-T257 PolarHBondContact O-N 3.44Å; T257-H259 PolarHBondContact OG1-NE2 3.45Å; T257-T270 HydrophobicContact CG2-CG2 4.08Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 WeakPolarHBondContact CA-O 3.2Å
258C97.8Very high95.6Very high0 Ų062.4 Ų62.40%033%0.331CS..EExtended strand (participates in β ladder)trans-93.4121.4174.4174.60000108.8C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.53Å; C202-C258 WeakPolarHBondContact CB-SG 3.31Å; C202-C258 WeakPolarHBondContact SG-CB 3.4Å; C202-C258 CovalentContact SG-SG 2.04Å; C202-C258 PolarHBondContact SG-SG 2.78Å; T215-C258 CarbonylContact O-C 3.57Å; T215-C258 WeakPolarHBondContact O-CA 3.22Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.11Å; W216-C258 HydrophobicContact CH2-CB 4.02Å; W216-C258 HydrophobicContact CZ2-CB 4.12Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.36Å; C258-L271 HydrophobicContact CB-CB 4.3Å; C258-L271 PolarHBondContact N-O 2.98Å; C258-L271 PolarHBondContact O-N 3.2Å
259H97.3Very high95.6Very high44 Ų4465.2 Ų65.220%0.20435%0.346CS..EExtended strand (participates in β ladder)trans-99.7132.5175.5-71.3-107.7000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.49Å; T215-H259 PolarHBondContact N-O 3.05Å; T215-H259 PolarHBondContact O-N 3.19Å; T215-H259 WeakPolarHBondContact OG1-CB 3.3Å; Q217-H259 PolarHBondContact OE1-CE1 3.43Å; Q217-H259 PolarHBondContact OE1-NE2 2.62Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.11Å; T257-H259 PolarHBondContact OG1-NE2 3.45Å; H259-L269 CarbonylContact C-O 3.56Å; H259-L269 WeakPolarHBondContact CA-O 3.43Å; H259-T270 PolarHBondContact CE1-OG1 3.47Å; H259-T270 PolarHBondContact ND1-OG1 3.21Å
260M97Very high95.6Very high0 Ų066.9 Ų66.90%036%0.355CS..EExtended strand (participates in β ladder)trans-132.3129.9-175.2-172.7175.2-57.400111.4P184 T186 A204 I212 T213 L214 L265 P268 L269 L271P184-M260 HydrophobicContact CB-SD 3.9Å; P184-M260 HydrophobicContact CG-CG 4.48Å; P184-M260 HydrophobicContact CG-SD 3.39Å; P184-M260 WeakPolarHBondContact CG-SD 3.47Å; T186-M260 HydrophobicContact CG2-CE 3.51Å; T186-M260 HydrophobicContact CG2-SD 3.37Å; T186-M260 WeakPolarHBondContact CG2-SD 3.43Å; A204-M260 HydrophobicContact CB-CE 3.68Å; A204-M260 HydrophobicContact CB-SD 3.93Å; I212-M260 HydrophobicContact CD1-CG 4.17Å; I212-M260 HydrophobicContact CD1-SD 4.03Å; I212-M260 HydrophobicContact CG1-CG 4.38Å; T213-M260 WeakPolarHBondContact O-CA 3.43Å; L214-M260 HydrophobicContact CD1-CE 4.12Å; L214-M260 HydrophobicContact CD1-CG 4.05Å; L214-M260 HydrophobicContact CD1-SD 4.46Å; L214-M260 HydrophobicContact CD2-CE 4.25Å; L214-M260 HydrophobicContact CG-CE 3.98Å; M260-L265 HydrophobicContact CG-CD1 4.34Å; M260-P268 CarbonylContact O-C 3.56Å; M260-P268 WeakPolarHBondContact O-CA 3.24Å; M260-L269 HydrophobicContact CB-CB 4.35Å; M260-L269 PolarHBondContact N-O 3.32Å; M260-L269 PolarHBondContact O-N 2.88Å; M260-L271 HydrophobicContact CE-CD1 4.31Å
261Q97.8Very high95.8Very high113 Ų11366.1 Ų66.153%0.52835%0.347SS..EExtended strand (participates in β ladder)trans-124.4131174.3-58.3-179.514.400109.6I212 T213 P268I212-Q261 WeakPolarHBondContact CG1-O 3.4Å; T213-Q261 PolarHBondContact N-O 2.86Å; T213-Q261 PolarHBondContact O-N 2.72Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.23Å
262H97.7Very high96Very high17 Ų1765.5 Ų65.58%0.07933%0.331CS..  trans-154.6146.3179.6-174.4-100.8000109E182 P184 F207 Y208 P209 E211 I212 G264 L265E182-H262 PolarHBondContact O-CE1 3.23Å; P184-H262 HydrophobicContact CG-CB 4.35Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.68Å; Y208-H262 PolarHBondContact O-CE1 3.2Å; P209-H262 PolarHBondContact O-NE2 3.19Å; E211-H262 PolarHBondContact O-CD2 3.21Å; I212-H262 HydrophobicContact CD1-CB 4.26Å; I212-H262 HydrophobicContact CG1-CB 4.04Å; H262-G264 PolarHBondContact ND1-N 3.08Å; H262-G264 PolarHBondContact O-N 3.02Å; H262-L265 HydrophobicContact CB-CD1 3.92Å; H262-L265 HydrophobicContact CB-CG 4.1Å; H262-L265 WeakPolarHBondContact O-CB 3.41Å; H262-L265 PolarHBondContact O-N 3.24Å
263E95.3Very high96Very high148 Ų14864.7 Ų64.769%0.69233%0.326SS*.THydrogen-bonded Turntrans-61-29.3-179.2-178.4174.8176.200113.2A181 L265A181-E263 HydrophobicContact CB-CG 4.31Å; E263-L265 PolarHBondContact O-N 2.79Å
264G94.7Very high95.7Very high21 Ų2171.8 Ų71.822%0.21636%0.359CS..THydrogen-bonded Turntrans-74.5-10177.300000114.4H262H262-G264 PolarHBondContact ND1-N 3.08Å; H262-G264 PolarHBondContact O-N 3.02Å
265L96.6Very high95Very high33 Ų3370.1 Ų70.117%0.17336%0.358CS..  trans-93.3134.6178.6-64.5171.5000110.7P183 P184 M260 H262 E263 E267 L269P183-L265 HydrophobicContact CB-CD2 3.89Å; P184-L265 HydrophobicContact CG-CD1 4.13Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.39Å; M260-L265 HydrophobicContact CG-CD1 4.34Å; H262-L265 HydrophobicContact CB-CD1 3.92Å; H262-L265 HydrophobicContact CB-CG 4.1Å; H262-L265 WeakPolarHBondContact O-CB 3.41Å; H262-L265 PolarHBondContact O-N 3.24Å; E263-L265 PolarHBondContact O-N 2.79Å; L265-E267 VanDerWaalsContact C-N 3.33Å; L265-L269 HydrophobicContact CD1-CB 4.45Å; L265-L269 HydrophobicContact CD1-CD1 3.87Å; L265-L269 HydrophobicContact CD1-CG 3.89Å; L265-L269 HydrophobicContact CD2-CD1 3.52Å; L265-L269 HydrophobicContact CD2-CG 3.94Å; L265-L269 HydrophobicContact CG-CD1 4.36Å; L265-L269 HydrophobicContact CG-CG 4.5Å
266Q94.4Very high93.5Very high203 Ų20370.3 Ų70.395%0.94937%0.374SS*.SBendtrans-66.7-38.4175.2-67.7-177-1.800111.9
267E95Very high91.2Very high153 Ų15375.3 Ų75.372%0.71541%0.41SS*.SBendtrans-138151.9176.3-65.7-176.7177.700109.1L265 L269L265-E267 VanDerWaalsContact C-N 3.33Å; E267-L269 PolarHBondContact O-N 3.27Å
268P95.6Very high88.7Confident82 Ų8281.4 Ų81.453%0.53244%0.437SS..  trans-53137.1172.6-25.935.3000111.7M260 Q261M260-P268 CarbonylContact O-C 3.56Å; M260-P268 WeakPolarHBondContact O-CA 3.24Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.23Å
269L96Very high86.1Confident59 Ų5986.3 Ų86.331%0.30947%0.469SS..EExtended strand (participates in β ladder)trans-91.9139.9177.5-68.7176.8000110.6T186 H259 M260 L265 E267T186-L269 HydrophobicContact CG2-CD1 4.31Å; H259-L269 CarbonylContact C-O 3.56Å; H259-L269 WeakPolarHBondContact CA-O 3.43Å; M260-L269 HydrophobicContact CB-CB 4.35Å; M260-L269 PolarHBondContact N-O 3.32Å; M260-L269 PolarHBondContact O-N 2.88Å; L265-L269 HydrophobicContact CD1-CB 4.45Å; L265-L269 HydrophobicContact CD1-CD1 3.87Å; L265-L269 HydrophobicContact CD1-CG 3.89Å; L265-L269 HydrophobicContact CD2-CD1 3.52Å; L265-L269 HydrophobicContact CD2-CG 3.94Å; L265-L269 HydrophobicContact CG-CD1 4.36Å; L265-L269 HydrophobicContact CG-CG 4.5Å; E267-L269 PolarHBondContact O-N 3.27Å
270T96.8Very high83.9Confident80 Ų8090.7 Ų90.749%0.49150%0.498SS..EExtended strand (participates in β ladder)trans-119120.6169.7-60.20000108.7T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 4.08Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.36Å; H259-T270 PolarHBondContact CE1-OG1 3.47Å; H259-T270 PolarHBondContact ND1-OG1 3.21Å
271L96.1Very high81.9Confident36 Ų3695.7 Ų95.719%0.18852%0.524CS..EExtended strand (participates in β ladder)trans-119128.7-174.9-59.5162.4000109.7T186 V188 T257 C258 M260T186-L271 VanDerWaalsContact CB-CD1 3.48Å; T186-L271 HydrophobicContact CG2-CD1 4.07Å; V188-L271 HydrophobicContact CG2-CB 3.9Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 WeakPolarHBondContact CA-O 3.2Å; C258-L271 HydrophobicContact CB-CB 4.3Å; C258-L271 PolarHBondContact N-O 2.98Å; C258-L271 PolarHBondContact O-N 3.2Å; M260-L271 HydrophobicContact CE-CD1 4.31Å
272S94.1Very high79.8Confident56 Ų5694.5 Ų94.539%0.39253%0.526SS..  trans-104.3163.1166.356.80000110.1E274S272-E274 PolarHBondContact O-N 3.39Å
273W94.7Very high78Confident46 Ų4699.5 Ų99.517%0.17455%0.552CS.*PPolyproline II helixtrans-72.7124.9169.8169.460.8000110.3V188 H190 L200 E253 Q254 P275V188-W273 HydrophobicContact CB-CB 4.48Å; V188-W273 HydrophobicContact CG1-CB 3.83Å; H190-W273 HydrophobicContact CB-CD2 4.17Å; H190-W273 HydrophobicContact CB-CG 4.21Å; H190-W273 HydrophobicContact CB-CZ2 4.03Å; H190-W273 VanDerWaalsContact CB-NE1 3.27Å; H190-W273 AromaticContact CG-CE2 3.81Å; H190-W273 AromaticContact CG-CZ2 3.83Å; L200-W273 HydrophobicContact CD1-CB 4.34Å; L200-W273 HydrophobicContact CD2-CB 3.82Å; L200-W273 HydrophobicContact CD2-CD2 4.37Å; L200-W273 HydrophobicContact CD2-CG 3.93Å; E253-W273 HydrophobicContact CB-CD2 4.36Å; E253-W273 HydrophobicContact CB-CE3 3.38Å; E253-W273 HydrophobicContact CB-CZ3 3.79Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.75Å; Q254-W273 PolarHBondContact NE2-O 3.18Å; W273-P275 HydrophobicContact CE3-CG 4.34Å; W273-P275 HydrophobicContact CH2-CB 4.13Å; W273-P275 HydrophobicContact CH2-CG 3.84Å; W273-P275 HydrophobicContact CZ2-CB 4Å; W273-P275 HydrophobicContact CZ2-CG 4.06Å; W273-P275 HydrophobicContact CZ3-CG 3.98Å
274E87.6Confident76.1Confident167 Ų167100.3 Ų100.378%0.7856%0.558SS**PPolyproline II helixtrans-102.6119.5171.7-124.1172.2-17200109.4S272 S276S272-E274 PolarHBondContact O-N 3.39Å; E274-S276 PolarHBondContact O-N 2.93Å
275P80.5Confident74.5Confident74 Ų74101.4 Ų101.448%0.48157%0.57SS.*PPolyproline II helixtrans-59.3127172.6-17.828.6000108.7W273 S277W273-P275 HydrophobicContact CE3-CG 4.34Å; W273-P275 HydrophobicContact CH2-CB 4.13Å; W273-P275 HydrophobicContact CH2-CG 3.84Å; W273-P275 HydrophobicContact CZ2-CB 4Å; W273-P275 HydrophobicContact CZ2-CG 4.06Å; W273-P275 HydrophobicContact CZ3-CG 3.98Å; P275-S277 PolarHBondContact O-N 3.41Å
276S64.3Low73.3Confident104 Ų104104.5 Ų104.573%0.72759%0.585SS**  trans-57.4112.2-177.6770000109.6E274 Q278E274-S276 PolarHBondContact O-N 2.93Å; S276-Q278 PolarHBondContact O-N 2.99Å
277S48Very low72.1Confident113 Ų11399.1 Ų99.179%0.7957%0.566SS**  trans-75.572.816560.20000107.5P275 P279P275-S277 PolarHBondContact O-N 3.41Å; S277-P279 WeakPolarHBondContact O-CD 3.39Å
278Q44.9Very low71Confident160 Ų16094.5 Ų94.575%0.74855%0.554SS**  trans-65.2112.7154.2-81.2-169.5-1600105S276 T280S276-Q278 PolarHBondContact O-N 2.99Å; Q278-T280 PolarHBondContact O-N 2.82Å
279P43.3Very low70Confident104 Ų10492.2 Ų92.268%0.67555%0.545SS*.  trans-59.2114.1167.825.1-29.9000104.9S277 I281S277-P279 WeakPolarHBondContact O-CD 3.39Å; P279-I281 PolarHBondContact O-N 3.25Å
280T51Low69.3Low135 Ų13594.3 Ų94.383%0.82856%0.556SS**  trans-65.382162.4-38.70000104.6Q278 P282Q278-T280 PolarHBondContact O-N 2.82Å; T280-P282 VanDerWaalsContact O-CD 3.25Å; T280-P282 WeakPolarHBondContact O-CD 3.26Å
281I55.1Low68.4Low105 Ų10593 Ų9354%0.53855%0.554SS.*  trans-52.2118.8167.7-62.8176.1000103P279 I283 I286P279-I281 PolarHBondContact O-N 3.25Å; I281-I283 HydrophobicContact CG2-CG1 4.4Å; I281-I283 PolarHBondContact O-N 2.85Å; I281-I286 HydrophobicContact CG2-CD1 4.09Å
282P54.1Low67.7Low88 Ų8895.4 Ų95.457%0.57157%0.57SS**  trans-73.579.1-177.329.7-32.8000106.8T280 M284 G285 I286T280-P282 VanDerWaalsContact O-CD 3.25Å; T280-P282 WeakPolarHBondContact O-CD 3.26Å; P282-M284 PolarHBondContact O-N 3.05Å; P282-M284 VanDerWaalsContact O-N 3.12Å; P282-G285 WeakPolarHBondContact O-CA 3.07Å; P282-G285 PolarHBondContact O-N 3.18Å; P282-I286 PolarHBondContact O-N 3.44Å
283I60.1Low67.1Low122 Ų12298.2 Ų98.263%0.62658%0.58SS**Hα-helixtrans-54.2-33.8176.8-66.4169.3000108.4I281 G285 I286 V287I281-I283 HydrophobicContact CG2-CG1 4.4Å; I281-I283 PolarHBondContact O-N 2.85Å; I283-G285 PolarHBondContact O-N 3.02Å; I283-I286 PolarHBondContact O-N 2.81Å; I283-V287 HydrophobicContact CG2-CG2 4.3Å; I283-V287 WeakPolarHBondContact O-CB 3.39Å; I283-V287 VanDerWaalsContact O-CG2 3.22Å; I283-V287 WeakPolarHBondContact O-CG2 3.33Å; I283-V287 PolarHBondContact O-N 3.26Å
284M55.2Low66.5Low165 Ų165100.5 Ų100.581%0.81360%0.598SS**Hα-helixtrans-64.9-34.6174.5-164.1152.76200113.9P282 A288P282-M284 PolarHBondContact O-N 3.05Å; P282-M284 VanDerWaalsContact O-N 3.12Å; M284-A288 VanDerWaalsContact O-CB 3.26Å; M284-A288 WeakPolarHBondContact O-CB 3.42Å; M284-A288 PolarHBondContact O-N 3.21Å
285G61.6Low66.2Low45 Ų4596.5 Ų96.546%0.46459%0.585SS.*Hα-helixtrans-71.2-37.6176.400000112.8P282 I283 G289P282-G285 WeakPolarHBondContact O-CA 3.07Å; P282-G285 PolarHBondContact O-N 3.18Å; I283-G285 PolarHBondContact O-N 3.02Å; G285-G289 PolarHBondContact O-N 2.87Å
286I70.3Confident66.3Low97 Ų9798 Ų9850%0.49759%0.589SS.*Hα-helixtrans-70.2-42.6176.2-61.4173.6000110.5I281 P282 I283 G289 L290I281-I286 HydrophobicContact CG2-CD1 4.09Å; P282-I286 PolarHBondContact O-N 3.44Å; I283-I286 PolarHBondContact O-N 2.81Å; I286-G289 PolarHBondContact O-N 2.88Å; I286-L290 HydrophobicContact CG2-CD1 3.97Å; I286-L290 WeakPolarHBondContact O-CB 3.48Å; I286-L290 WeakPolarHBondContact O-CG 3.47Å; I286-L290 PolarHBondContact O-N 2.65Å
287V70.4Confident67Low90 Ų9096 Ų9655%0.54558%0.579SS.*Hα-helixtrans-66.2-42.7177.6173.20000111.4I283 L290 A291I283-V287 HydrophobicContact CG2-CG2 4.3Å; I283-V287 WeakPolarHBondContact O-CB 3.39Å; I283-V287 VanDerWaalsContact O-CG2 3.22Å; I283-V287 WeakPolarHBondContact O-CG2 3.33Å; I283-V287 PolarHBondContact O-N 3.26Å; V287-L290 PolarHBondContact O-N 3.04Å; V287-A291 WeakPolarHBondContact O-CB 3.39Å; V287-A291 PolarHBondContact O-N 2.89Å
288A70.5Confident68.6Low56 Ų5694.7 Ų94.746%0.46357%0.566SS.*Hα-helixtrans-63.9-4317500000111.9M284 A291 V292M284-A288 VanDerWaalsContact O-CB 3.26Å; M284-A288 WeakPolarHBondContact O-CB 3.42Å; M284-A288 PolarHBondContact O-N 3.21Å; A288-A291 PolarHBondContact O-N 3.43Å; A288-V292 WeakPolarHBondContact O-CG2 3.37Å; A288-V292 PolarHBondContact O-N 2.88Å
289G76.4Confident70.2Confident34 Ų3491.8 Ų91.835%0.35156%0.555SS.*Hα-helixtrans-61.6-43.2176.300000113.1G285 I286 V292 L293G285-G289 PolarHBondContact O-N 2.87Å; I286-G289 PolarHBondContact O-N 2.88Å; G289-V292 PolarHBondContact O-N 3.41Å; G289-L293 PolarHBondContact O-N 3.19Å
290L81Confident71.8Confident103 Ų10388.4 Ų88.454%0.53954%0.539SS..Hα-helixtrans-66-41.1175.8-79.9165.5000112.3I286 V287 V292 L293 V294I286-L290 HydrophobicContact CG2-CD1 3.97Å; I286-L290 WeakPolarHBondContact O-CB 3.48Å; I286-L290 WeakPolarHBondContact O-CG 3.47Å; I286-L290 PolarHBondContact O-N 2.65Å; V287-L290 PolarHBondContact O-N 3.04Å; L290-V292 VanDerWaalsContact C-N 3.34Å; L290-V292 PolarHBondContact O-N 2.71Å; L290-L293 PolarHBondContact O-N 3.04Å; L290-V294 WeakPolarHBondContact O-CG2 3.47Å; L290-V294 PolarHBondContact O-N 2.68Å
291A77.6Confident73Confident53 Ų5384.9 Ų84.944%0.43852%0.523SS..Hα-helixtrans-61.7-42.4176.600000111.7V287 A288 V294 V295V287-A291 WeakPolarHBondContact O-CB 3.39Å; V287-A291 PolarHBondContact O-N 2.89Å; A288-A291 PolarHBondContact O-N 3.43Å; A291-V294 PolarHBondContact O-N 3.47Å; A291-V295 VanDerWaalsContact O-CG2 3.3Å; A291-V295 WeakPolarHBondContact O-CG2 3.37Å; A291-V295 PolarHBondContact O-N 3.29Å
292V81.6Confident74.1Confident87 Ų8783.4 Ų83.453%0.52752%0.519SS..Hα-helixtrans-64.1-42.7176.3172.90000111.4A288 G289 L290 V294 V295 L296A288-V292 WeakPolarHBondContact O-CG2 3.37Å; A288-V292 PolarHBondContact O-N 2.88Å; G289-V292 PolarHBondContact O-N 3.41Å; L290-V292 VanDerWaalsContact C-N 3.34Å; L290-V292 PolarHBondContact O-N 2.71Å; V292-V294 PolarHBondContact O-N 3.49Å; V292-V295 PolarHBondContact O-N 2.91Å; V292-L296 HydrophobicContact CG1-CD1 3.97Å; V292-L296 HydrophobicContact CG1-CG 4.4Å; V292-L296 WeakPolarHBondContact O-CB 3.1Å; V292-L296 WeakPolarHBondContact O-CG 3.31Å; V292-L296 PolarHBondContact O-N 3.35Å
293L81.2Confident75.2Confident115 Ų11583.1 Ų83.160%0.60252%0.516SS*.Hα-helixtrans-61.8-41.6176.3-85.3164.7000112.6G289 L290 L296 A297G289-L293 PolarHBondContact O-N 3.19Å; L290-L293 PolarHBondContact O-N 3.04Å; L293-L296 PolarHBondContact O-N 2.67Å; L293-A297 WeakPolarHBondContact O-CB 3.26Å; L293-A297 PolarHBondContact O-N 3.24Å
294V80.9Confident75.7Confident93 Ų9381.4 Ų81.456%0.56451%0.511SS*.Hα-helixtrans-64.3-44.1176172.40000110.8L290 A291 V292 L296 A297 V298L290-V294 WeakPolarHBondContact O-CG2 3.47Å; L290-V294 PolarHBondContact O-N 2.68Å; A291-V294 PolarHBondContact O-N 3.47Å; V292-V294 PolarHBondContact O-N 3.49Å; V294-L296 PolarHBondContact O-N 3.06Å; V294-A297 PolarHBondContact O-N 3.05Å; V294-V298 HydrophobicContact CG1-CG2 4.45Å; V294-V298 VanDerWaalsContact O-CG2 3.3Å; V294-V298 WeakPolarHBondContact O-CG2 3.19Å; V294-V298 PolarHBondContact O-N 3Å
295V82.1Confident76.5Confident83 Ų8376.1 Ų76.150%0.50349%0.493SS..Hα-helixtrans-61.6-44.3177.1171.50000111.2A291 V292 A297 V298 L299A291-V295 VanDerWaalsContact O-CG2 3.3Å; A291-V295 WeakPolarHBondContact O-CG2 3.37Å; A291-V295 PolarHBondContact O-N 3.29Å; V292-V295 PolarHBondContact O-N 2.91Å; V295-A297 PolarHBondContact O-N 3.31Å; V295-V298 PolarHBondContact O-N 3.31Å; V295-L299 HydrophobicContact CG1-CD1 3.93Å; V295-L299 HydrophobicContact CG1-CG 4.44Å; V295-L299 WeakPolarHBondContact O-CB 3.29Å; V295-L299 VanDerWaalsContact O-CG 3.31Å; V295-L299 WeakPolarHBondContact O-CG 3.23Å; V295-L299 PolarHBondContact O-N 3.05Å
296L82.1Confident76.9Confident106 Ų10680.1 Ų80.156%0.55550%0.502SS*.Hα-helixtrans-63.9-39.9176.8-72.8172.1000112.3V292 L293 V294 L299 G300V292-L296 HydrophobicContact CG1-CD1 3.97Å; V292-L296 HydrophobicContact CG1-CG 4.4Å; V292-L296 WeakPolarHBondContact O-CB 3.1Å; V292-L296 WeakPolarHBondContact O-CG 3.31Å; V292-L296 PolarHBondContact O-N 3.35Å; L293-L296 PolarHBondContact O-N 2.67Å; V294-L296 PolarHBondContact O-N 3.06Å; L296-L299 PolarHBondContact O-N 3.2Å; L296-G300 PolarHBondContact O-N 3.43Å
297A79.5Confident76.9Confident63 Ų6381.8 Ų81.852%0.52151%0.509SS..Hα-helixtrans-64.6-42.2176.100000111.9L293 V294 V295 G300 A301L293-A297 WeakPolarHBondContact O-CB 3.26Å; L293-A297 PolarHBondContact O-N 3.24Å; V294-A297 PolarHBondContact O-N 3.05Å; V295-A297 PolarHBondContact O-N 3.31Å; A297-G300 PolarHBondContact O-N 2.95Å; A297-A301 WeakPolarHBondContact O-CB 3.17Å; A297-A301 PolarHBondContact O-N 3.33Å
298V80.9Confident76.4Confident84 Ų8481.3 Ų81.351%0.50951%0.509SS..Hα-helixtrans-64.6-45.1176.1172.90000110.8V294 V295 G300 A301 V302V294-V298 HydrophobicContact CG1-CG2 4.45Å; V294-V298 VanDerWaalsContact O-CG2 3.3Å; V294-V298 WeakPolarHBondContact O-CG2 3.19Å; V294-V298 PolarHBondContact O-N 3Å; V295-V298 PolarHBondContact O-N 3.31Å; V298-G300 PolarHBondContact O-N 3.39Å; V298-A301 PolarHBondContact O-N 2.87Å; V298-V302 HydrophobicContact CG1-CG2 4.44Å; V298-V302 VanDerWaalsContact O-CG2 3.28Å; V298-V302 WeakPolarHBondContact O-CG2 3.38Å; V298-V302 PolarHBondContact O-N 2.72Å
299L79.2Confident76Confident99 Ų9988.5 Ų88.552%0.51852%0.524SS..Hα-helixtrans-62.2-43.1176.1-71.4171.4000111.6V295 L296 A301 V302 V303V295-L299 HydrophobicContact CG1-CD1 3.93Å; V295-L299 HydrophobicContact CG1-CG 4.44Å; V295-L299 WeakPolarHBondContact O-CB 3.29Å; V295-L299 VanDerWaalsContact O-CG 3.31Å; V295-L299 WeakPolarHBondContact O-CG 3.23Å; V295-L299 PolarHBondContact O-N 3.05Å; L296-L299 PolarHBondContact O-N 3.2Å; L299-A301 PolarHBondContact O-N 3.06Å; L299-V302 PolarHBondContact O-N 3.32Å; L299-V303 WeakPolarHBondContact O-CG2 3.34Å; L299-V303 PolarHBondContact O-N 3.21Å
300G77.8Confident75Confident34 Ų3497.4 Ų97.435%0.35155%0.547SS..Hα-helixtrans-60.2-42.7174.600000112.8L296 A297 V298 V303 T304L296-G300 PolarHBondContact O-N 3.43Å; A297-G300 PolarHBondContact O-N 2.95Å; V298-G300 PolarHBondContact O-N 3.39Å; G300-V303 PolarHBondContact O-N 3.41Å; G300-T304 WeakPolarHBondContact O-CB 3.48Å; G300-T304 PolarHBondContact O-N 2.9Å; G300-T304 PolarHBondContact O-OG1 2.94Å
301A76.6Confident73.5Confident60 Ų60101.1 Ų101.150%0.49656%0.559SS.*Hα-helixtrans-65.3-41.1175.700000112.2A297 V298 L299 T304 A305A297-A301 WeakPolarHBondContact O-CB 3.17Å; A297-A301 PolarHBondContact O-N 3.33Å; V298-A301 PolarHBondContact O-N 2.87Å; L299-A301 PolarHBondContact O-N 3.06Å; A301-T304 PolarHBondContact O-N 3.31Å; A301-A305 VanDerWaalsContact O-CB 3.29Å; A301-A305 WeakPolarHBondContact O-CB 3.38Å; A301-A305 PolarHBondContact O-N 3.48Å
302V77.3Confident72.2Confident75 Ų75103 Ų10346%0.45557%0.569SS.*Hα-helixtrans-65.4-44177171.30000111.3V298 L299 A305 M306V298-V302 HydrophobicContact CG1-CG2 4.44Å; V298-V302 VanDerWaalsContact O-CG2 3.28Å; V298-V302 WeakPolarHBondContact O-CG2 3.38Å; V298-V302 PolarHBondContact O-N 2.72Å; L299-V302 PolarHBondContact O-N 3.32Å; V302-A305 PolarHBondContact O-N 3.12Å; V302-M306 HydrophobicContact CG1-CG 4.44Å; V302-M306 WeakPolarHBondContact O-CB 3.46Å; V302-M306 WeakPolarHBondContact O-CG 3.24Å; V302-M306 PolarHBondContact O-N 3.22Å
303V76.5Confident70.6Confident81 Ų81104 Ų10449%0.49158%0.58SS.*Hα-helixtrans-62.5-44.5175.9172.20000110.6L299 G300 A305 M306 M307L299-V303 WeakPolarHBondContact O-CG2 3.34Å; L299-V303 PolarHBondContact O-N 3.21Å; G300-V303 PolarHBondContact O-N 3.41Å; V303-A305 PolarHBondContact O-N 3.1Å; V303-M306 PolarHBondContact O-N 3.45Å; V303-M307 HydrophobicContact CG1-SD 4.24Å; V303-M307 WeakPolarHBondContact O-CG 3.42Å; V303-M307 PolarHBondContact O-N 3.01Å
304T71.3Confident68.6Low86 Ų86101.2 Ų101.253%0.52858%0.579SS.*Hα-helixtrans-62.3-44.6177.2-53.30000111.3G300 A301 M306 M307 C308G300-T304 WeakPolarHBondContact O-CB 3.48Å; G300-T304 PolarHBondContact O-N 2.9Å; G300-T304 PolarHBondContact O-OG1 2.94Å; A301-T304 PolarHBondContact O-N 3.31Å; T304-M306 PolarHBondContact O-N 3.26Å; T304-M307 PolarHBondContact O-N 3.16Å; T304-C308 WeakPolarHBondContact O-CB 3.29Å; T304-C308 PolarHBondContact O-N 3.02Å; T304-C308 PolarHBondContact O-SG 3.4Å; T304-C308 VanDerWaalsContact O-SG 3.35Å
305A71.1Confident66.5Low54 Ų54100.6 Ų100.645%0.44659%0.591SS.*Hα-helixtrans-65.2-37.9176.400000112.5A301 V302 V303 C308 R309A301-A305 VanDerWaalsContact O-CB 3.29Å; A301-A305 WeakPolarHBondContact O-CB 3.38Å; A301-A305 PolarHBondContact O-N 3.48Å; V302-A305 PolarHBondContact O-N 3.12Å; V303-A305 PolarHBondContact O-N 3.1Å; A305-C308 PolarHBondContact O-N 2.81Å; A305-R309 WeakPolarHBondContact O-CB 3.29Å; A305-R309 PolarHBondContact O-N 3.21Å
306M70.1Confident64.2Low129 Ų129107.1 Ų107.164%0.63561%0.613SS**Hα-helixtrans-67.9-39.6174.6-75.9-134.5-69.600112V302 V303 T304 R309 R310V302-M306 HydrophobicContact CG1-CG 4.44Å; V302-M306 WeakPolarHBondContact O-CB 3.46Å; V302-M306 WeakPolarHBondContact O-CG 3.24Å; V302-M306 PolarHBondContact O-N 3.22Å; V303-M306 PolarHBondContact O-N 3.45Å; T304-M306 PolarHBondContact O-N 3.26Å; M306-R309 PolarHBondContact O-N 2.87Å; M306-R310 WeakPolarHBondContact O-CB 3.39Å; M306-R310 PolarHBondContact O-N 2.92Å
307M70.3Confident61.8Low132 Ų132105.9 Ų105.965%0.6563%0.625SS**Hα-helixtrans-66.9-39.2174-70.2-175.48100111.8V303 T304 R310 K311V303-M307 HydrophobicContact CG1-SD 4.24Å; V303-M307 WeakPolarHBondContact O-CG 3.42Å; V303-M307 PolarHBondContact O-N 3.01Å; T304-M307 PolarHBondContact O-N 3.16Å; M307-R310 PolarHBondContact O-N 2.92Å; M307-K311 WeakPolarHBondContact O-CB 3.22Å; M307-K311 PolarHBondContact O-N 2.64Å
308C60.9Low59.5Low80 Ų80107 Ų10754%0.54164%0.643SS.*Hα-helixtrans-63.3-39.8171.9-73.80000112.1T304 A305 K311 S312T304-C308 WeakPolarHBondContact O-CB 3.29Å; T304-C308 PolarHBondContact O-N 3.02Å; T304-C308 PolarHBondContact O-SG 3.4Å; T304-C308 VanDerWaalsContact O-SG 3.35Å; A305-C308 PolarHBondContact O-N 2.81Å; C308-K311 PolarHBondContact O-N 3.18Å; C308-S312 PolarHBondContact O-N 3.38Å; C308-S312 PolarHBondContact O-OG 3.01Å
309R60.6Low57.4Low208 Ų208108.3 Ų108.379%0.78566%0.656SS**Hα-helixtrans-69.7-32.6174-85.6-172.3160.1177.9-3.9113.6A305 M306 K311 S312A305-R309 WeakPolarHBondContact O-CB 3.29Å; A305-R309 PolarHBondContact O-N 3.21Å; M306-R309 PolarHBondContact O-N 2.87Å; R309-K311 VanDerWaalsContact C-N 3.31Å; R309-S312 PolarHBondContact O-OG 3.13Å
310R56.5Low55.1Low220 Ų220109.8 Ų109.883%0.8367%0.673SS**Hα-helixtrans-73.3-25.8174.4-133.9176.3-174.4176.11112M306 M307M306-R310 WeakPolarHBondContact O-CB 3.39Å; M306-R310 PolarHBondContact O-N 2.92Å; M307-R310 PolarHBondContact O-N 2.92Å
311K49.8Very low53Low181 Ų181113.2 Ų113.279%0.78769%0.691SS**Hα-helixtrans-89.2-17178.4-161159.3-178.8174.90113.6M307 C308 R309M307-K311 WeakPolarHBondContact O-CB 3.22Å; M307-K311 PolarHBondContact O-N 2.64Å; C308-K311 PolarHBondContact O-N 3.18Å; R309-K311 VanDerWaalsContact C-N 3.31Å
312S49.1Very low51.1Low93 Ų93119.3 Ų119.365%0.6571%0.71SS**THydrogen-bonded Turntrans-89.61.9175.959.80000115.2C308 R309 G314C308-S312 PolarHBondContact O-N 3.38Å; C308-S312 PolarHBondContact O-OG 3.01Å; R309-S312 PolarHBondContact O-OG 3.13Å; S312-G314 VanDerWaalsContact C-N 3.34Å
313S48.3Very low48.9Very low108 Ų108120.3 Ų120.376%0.75573%0.726SS**THydrogen-bonded Turntrans-91.717.2169.778.90000114.2
314G39.9Very low46.6Very low57 Ų57121.4 Ų121.459%0.58874%0.743SS**SBendtrans-132.9118174.300000109.9S312S312-G314 VanDerWaalsContact C-N 3.34Å
315G36.4Very low44.7Very low79 Ų79123.7 Ų123.781%0.81476%0.761SS**  trans-64154.6-162.500000118.4
316K34.1Very low42.8Very low221 Ų221126.9 Ų126.996%0.96178%0.78SS**  84.2111.7127.3-145.7159.9-176.2173.70119.3
317G32.3Very low41Very low80 Ų80129 Ų12983%0.82579%0.794SS**  trans118.1127.8134.300000117.6
318G31.1Very low39.4Very low86 Ų86128.6 Ų128.689%0.88781%0.805SS**  trans114.6110.2143.700000117.7
319S37Very low38.1Very low111 Ų111129.9 Ų129.978%0.77682%0.821SS**  trans-66.1156174.1177.60000114.4
320C30.3Very low37Very low130 Ų130129.6 Ų129.688%0.87883%0.828SS**  trans-153.3151130-146.20000112.7
321S33.8Very low35.7Very low106 Ų106122.3 Ų122.374%0.74182%0.822SS**  trans-92171.6-157.6-38.80000115.1
322Q36.1Very low35.2Very low189 Ų189118.9 Ų118.988%0.88382%0.82SS**  trans-47.3157.9178.7-156172.9-3.900119.8
323A30.7Very low34.5Very low96 Ų96121.9 Ų121.979%0.79383%0.829SS**  trans97121.1144.500000120.2
324A29.8Very low33.7Very low103 Ų103125.1 Ų125.185%0.85183%0.833SS**  -167.8115.6114.200000111.2
325C30.4Very low33.3Very low135 Ų135127.5 Ų127.591%0.91284%0.84SS**  trans-80.6141.3159.1-72.30000109.1
326S31.6Very low33.2Very low121 Ų121130.8 Ų130.885%0.84684%0.838SS**  trans-102.1118.2170.546.70000110.6
327N32.8Very low33.1Very low172 Ų172126.9 Ų126.992%0.9283%0.826SS**  trans-108.8138.8163.1-94.3-12.1000108.3
328S35.1Very low33Very low125 Ų125129.7 Ų129.787%0.87483%0.828SS**  trans-125.4117.2163.243.80000108.5
329A35.3Very low33.1Very low106 Ų106131.5 Ų131.588%0.87683%0.825SS**  trans-90.9148.8-177.500000112.1
330Q35.8Very low32.9Very low203 Ų203136 Ų13695%0.94983%0.831SS**  trans-70.9145.8174.6-112.5158.1-24.200112.6
331G29.8Very low33.3Very low67 Ų67138 Ų13869%0.69186%0.856SS**  trans-112.5122166.300000111.8
332S38.7Very low33.2Very low108 Ų108139.6 Ų139.676%0.75586%0.862SS**  trans29.8127.214246.60000122.1
333D34.5Very low33.1Very low157 Ų157136.9 Ų136.984%0.8486%0.861SS**  -167.4160.5102.9-100.2-12.3000114.6
334E33.3Very low33.2Very low176 Ų176139.2 Ų139.282%0.82287%0.865SS**  trans-59.5149.4-165.6-62.9172.4104.500118.5
335S31.3Very low33.4Very low107 Ų107141.4 Ų141.475%0.74887%0.865SS**  154.3130.610157.80000114.8
336L33.1Very low33.6Very low148 Ų148141.8 Ų141.878%0.77586%0.862SS**  trans66.8100.5142.3-65.1166.5000122.7
337I32.9Very low33.7Very low139 Ų139143.1 Ų143.171%0.71386%0.863SS**  48.1114.4116.1-55.8173.8000118.5
338T30.3Very low33.8Very low138 Ų138141.1 Ų141.185%0.84786%0.859SS**  -178139.5104.519.60000112.1
339C32Very low33.7Very low124 Ų124142.3 Ų142.384%0.83886%0.858SS**  trans-91.8169.5175.1-66.40000113.1
340K34Very low33.6Very low207 Ų207145.3 Ų145.390%0.986%0.857SS**  trans110.2141.4156.3-72.6-177.5172.6177.20113.5
341A37.3Very low33.4Very low170 Ų170140.1 Ų140.1100%1.40585%0.848SS**  cis-162.70-1200000105.8

Retrieved 341 of 341 residues in 1385.7 ms (Link to these results)

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