A0A068B2K9_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A0A7C5H3), UniProt , Accession A0A068B2K9, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 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
1S93.5Very high98Very high102 Ų10236.1 Ų36.171%0.71320%0.195SC*.  0151.4044.10000107.2V102S1-V102 CarbonylContact C-O 3.6Å; S1-V102 WeakPolarHBondContact CA-O 3.46Å; S1-V102 VanDerWaalsContact CB-O 3.26Å; S1-V102 WeakPolarHBondContact CB-O 3.16Å
2H97.4Very high97.9Very high48 Ų4834.7 Ų34.722%0.22219%0.19CC..EExtended strand (participates in β ladder)trans-136.8165.1179-67-76.8000109.6D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 3.7Å; H2-D28 IonicContact CG-OD2 3.77Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.41Å; H2-D28 PolarHBondContact ND1-OD2 3.37Å; H2-D101 CarbonylContact O-C 3.55Å; H2-D101 WeakPolarHBondContact O-CA 3.3Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.86Å; H2-V102 PolarHBondContact O-N 3.29Å; H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.46Å; H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.35Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.48Å
3S98.3Very high97.6Very high11 Ų1137.1 Ų37.18%0.07719%0.194CC..EExtended strand (participates in β ladder)trans-142.1150.9-178.260.50000112.4R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.21Å; S3-V27 CarbonylContact O-C 3.43Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; S3-D28 PolarHBondContact N-OD1 3.31Å; S3-D28 PolarHBondContact O-N 2.85Å; S3-D28 PolarHBondContact OG-OD1 2.81Å; S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å
4M98.6Very high97.1Very high0 Ų038.1 Ų38.10%020%0.204CC..EExtended strand (participates in β ladder)trans-125.4127.5169-171.6167.862.900108.1Y6 Y26 V27 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.02Å; M4-Y6 HydrophobicContact CG-CD2 4.38Å; M4-Y6 HydrophobicContact CG-CE2 3.78Å; M4-Y6 HydrophobicContact SD-CE2 3.81Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 WeakPolarHBondContact CA-O 3.32Å; M4-V27 HydrophobicContact CG-CG2 4.47Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; M4-C100 PolarHBondContact N-O 2.88Å; M4-C100 PolarHBondContact O-N 3.4Å; M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.34Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; M4-W166 HydrophobicContact CE-CB 4.02Å; M4-W166 HydrophobicContact SD-CB 4.32Å; M4-L167 HydrophobicContact CB-CB 4.14Å; M4-L167 HydrophobicContact CB-CD1 4.06Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.33Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.43Å; M4-Y170 HydrophobicContact SD-CD2 3.68Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å
5R98.6Very high96.4Very high60 Ų6041.7 Ų41.723%0.22625%0.254CS..EExtended strand (participates in β ladder)trans-136.2133.1179.5-69.3-177.5176.275.912.7110.8S3 F7 G25 Y26 M97 D101 Y112S3-R5 PolarHBondContact OG-NH1 3.21Å; R5-F7 HydrophobicContact CB-CE2 3.77Å; R5-F7 HydrophobicContact CB-CZ 4.21Å; R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; R5-Y26 PolarHBondContact N-O 2.94Å; R5-Y26 PolarHBondContact O-N 3.3Å; R5-M97 HydrophobicContact CG-SD 4.43Å; R5-D101 IonicContact CZ-OD1 3Å; R5-D101 IonicContact NH1-OD1 3.55Å; R5-D101 IonicContact NH2-OD1 3.73Å; R5-D101 PolarHBondContact NH2-OD1 2.81Å; R5-D101 IonicContact NH2-OD2 3.82Å; R5-D101 PolarHBondContact NH2-OD2 3.39Å; R5-Y112 PolarHBondContact NH2-OH 3.22Å
6Y98.8Very high95.8Very high11 Ų1152.3 Ų52.34%0.04329%0.288CS..EExtended strand (participates in β ladder)trans-113.5143.9171.3-66.9-90.9000109.7M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.02Å; M4-Y6 HydrophobicContact CG-CD2 4.38Å; M4-Y6 HydrophobicContact CG-CE2 3.78Å; M4-Y6 HydrophobicContact SD-CE2 3.81Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.44Å; Y6-F32 HydrophobicContact CE1-CE1 4.38Å; Y6-F32 AromaticContact CE1-CZ 4Å; Y6-F32 HydrophobicContact CE1-CZ 4Å; Y6-F32 AromaticContact CZ-CZ 3.84Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.48Å; Y6-V33 HydrophobicContact CE1-CG2 3.99Å; Y6-M97 WeakPolarHBondContact O-CA 3.18Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CE1 4.46Å; Y6-Y98 AromaticContact CD2-CE2 3.86Å; Y6-Y98 HydrophobicContact CD2-CE2 3.86Å; Y6-Y98 AromaticContact CD2-CZ 3.8Å; Y6-Y98 HydrophobicContact CG-CE1 4.1Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.82Å; Y6-Y98 PolarHBondContact O-N 2.8Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å
7F98.8Very high95.3Very high78 Ų7852.7 Ų52.734%0.34231%0.307SS..EExtended strand (participates in β ladder)trans-126.9108.4178.3-59.9-98.7000109.4R5 T23 V24 Y26 N96 M97R5-F7 HydrophobicContact CB-CE2 3.77Å; R5-F7 HydrophobicContact CB-CZ 4.21Å; F7-T23 WeakPolarHBondContact O-CA 3.34Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.92Å; F7-V24 PolarHBondContact O-N 2.66Å; F7-V24 VanDerWaalsContact O-N 3.16Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.98Å; F7-Y26 HydrophobicContact CE2-CD2 3.98Å; F7-Y26 HydrophobicContact CE2-CE2 4.46Å; F7-N96 CarbonylContact C-O 3.6Å; F7-N96 WeakPolarHBondContact CA-O 3.38Å; F7-M97 HydrophobicContact CD1-CB 3.91Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.01Å; F7-M97 HydrophobicContact CE1-CG 3.29Å; F7-M97 HydrophobicContact CG-CG 4.37Å; F7-M97 HydrophobicContact CZ-CG 3.8Å
8H98.7Very high95.1Very high8 Ų854.9 Ų54.94%0.03731%0.314CS..EExtended strand (participates in β ladder)trans-89133.9171.4-64.3157000109.8F21 T23 K69 Q95 N96 Y98H8-F21 HydrophobicContact CB-CE2 3.96Å; H8-F21 HydrophobicContact CB-CZ 4.26Å; H8-F21 AromaticContact CD2-CZ 3.74Å; H8-F21 AromaticContact CG-CZ 3.95Å; H8-T23 VanDerWaalsContact CD2-CB 3.43Å; H8-T23 WeakPolarHBondContact CD2-CB 3.46Å; H8-T23 PolarHBondContact CD2-OG1 3.04Å; H8-T23 PolarHBondContact NE2-OG1 3.3Å; H8-K69 WeakPolarHBondContact ND1-CE 3.08Å; H8-Q95 CarbonylContact O-C 3.6Å; H8-Q95 VanDerWaalsContact O-CA 3.24Å; H8-Q95 WeakPolarHBondContact O-CA 3.29Å; H8-N96 HydrophobicContact CB-CB 4.11Å; H8-N96 PolarHBondContact N-O 3.17Å; H8-N96 PolarHBondContact ND1-OD1 2.78Å; H8-N96 PolarHBondContact O-N 2.92Å; H8-Y98 AromaticContact CE1-CE1 3.16Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.13Å; H8-Y98 AromaticContact CE1-CZ 3.73Å; H8-Y98 AromaticContact ND1-CE1 3.56Å; H8-Y98 AromaticContact NE2-CE1 3.64Å
9T98.8Very high95.2Very high34 Ų3453.4 Ų53.421%0.20931%0.306CS..EExtended strand (participates in β ladder)trans-135.7121.7173.7-62.40000109.7V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 4.04Å; T9-F21 CarbonylContact O-C 3.55Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.05Å; T9-T93 HydrophobicContact CG2-CG2 3.99Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å
10S98.6Very high95.3Very high1 Ų155.1 Ų55.11%0.00731%0.308CS..EExtended strand (participates in β ladder)trans-116.7119.6177.3-73.40000110.1R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.46Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.16Å; S10-F21 VanDerWaalsContact OG-CD2 3.32Å; S10-F21 WeakPolarHBondContact OG-CD2 3.26Å; S10-D73 WeakPolarHBondContact OG-CB 3.41Å; S10-D73 PolarHBondContact OG-OD2 3.41Å; S10-T93 CarbonylContact O-C 3.6Å; S10-T93 WeakPolarHBondContact O-CA 3.41Å; S10-L94 PolarHBondContact N-O 3.25Å; S10-L94 PolarHBondContact O-N 2.9Å
11V98.3Very high95.5Very high44 Ų4452.6 Ų52.627%0.26729%0.294SS..EExtended strand (participates in β ladder)trans-115116.1-179.8-173.20000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.04Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.26Å; V11-R20 PolarHBondContact N-O 3Å; V11-R20 PolarHBondContact O-N 2.89Å; V11-H92 CarbonylContact C-O 3.49Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å
12S97.1Very high95.7Very high19 Ų1949.4 Ų49.413%0.13327%0.268CS..  trans-67.1148174.3760000110.6S91 H92S12-S91 PolarHBondContact O-OG 3.05Å; S12-H92 PolarHBondContact N-O 2.81Å; S12-H92 PolarHBondContact OG-N 3.2Å; S12-H92 PolarHBondContact OG-O 2.82Å
13R94.3Very high95.8Very high66 Ų6647.2 Ų47.225%0.24926%0.258CS..  trans-13578.2-175.8-58.3-177.7-76.2-166-12.8110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.92Å; R13-R16 HydrophobicContact CB-CB 3.97Å; R13-R16 PolarHBondContact O-N 3.14Å; R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 3.28Å; R13-E18 PolarHBondContact NH2-O 3.06Å; R13-D38 IonicContact CZ-OD1 2.63Å; R13-D38 IonicContact CZ-OD2 3.37Å; R13-D38 VanDerWaalsContact NH1-CG 3.26Å; R13-D38 IonicContact NH1-OD1 2.77Å; R13-D38 PolarHBondContact NH1-OD1 3.41Å; R13-D38 IonicContact NH1-OD2 3.06Å; R13-D38 PolarHBondContact NH1-OD2 3.3Å; R13-D38 IonicContact NH2-OD1 3.12Å; R13-D38 PolarHBondContact NH2-OD1 2.59Å; R13-D38 IonicContact NH2-OD2 3.85Å
14P89.4Confident95.8Very high51 Ų5147.9 Ų47.933%0.33126%0.261SS..THydrogen-bonded Turntrans-49.8126.7-179.9-27.434.5000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.24Å; P14-E88 WeakPolarHBondContact CB-O 3.44Å; P14-E88 VanDerWaalsContact CG-O 3.32Å; P14-E88 WeakPolarHBondContact CG-O 3.4Å; P14-G90 WeakPolarHBondContact CG-O 3.34Å
15G86.8Confident95.8Very high92 Ų9247.9 Ų47.995%0.94826%0.261SS*.THydrogen-bonded Turntrans71.34.9-179.400000116.1R13R13-G15 PolarHBondContact O-N 2.92Å
16R86.7Confident95.8Very high211 Ų21148.5 Ų48.580%0.79626%0.264SS*.SBendtrans-124.119.5-179.2-59.4179.6177.7-109.20.3113.5R13 P14R13-R16 HydrophobicContact CB-CB 3.97Å; R13-R16 PolarHBondContact O-N 3.14Å; P14-R16 PolarHBondContact O-N 3.24Å
17G87.9Confident95.8Very high60 Ų6048 Ų4862%0.61926%0.262SS*.SBendtrans93.2-148175.700000113.6
18E92.5Very high95.7Very high93 Ų9345.9 Ų45.944%0.43526%0.255SS..SBendtrans-69.5153.3-175.5-66.6-64.6176.400112.6R13 R74R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 3.28Å; R13-E18 PolarHBondContact NH2-O 3.06Å; E18-R74 IonicContact OE1-CZ 2.7Å; E18-R74 IonicContact OE1-NH1 3.95Å; E18-R74 PolarHBondContact OE1-NH1 2.89Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-NE 2.73Å; E18-R74 IonicContact OE2-NH1 3.88Å
19P96.2Very high95.5Very high26 Ų2656 Ų5617%0.16929%0.294CS..PPolyproline II helixtrans-53.2143.6171.8-24.734.8000111.8V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.26Å; P19-R74 HydrophobicContact CG-CB 4.27Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.78Å; P19-L77 HydrophobicContact CG-CD1 3.79Å
20R97.9Very high95.4Very high87 Ų8757.1 Ų57.133%0.32830%0.301SS..EExtended strand (participates in β ladder)trans-80.2125170-173.2178.6-179.7-176-3.1108.4S10 V11 I22 D36 D38S10-R20 CarbonylContact C-O 3.46Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.16Å; V11-R20 PolarHBondContact N-O 3Å; V11-R20 PolarHBondContact O-N 2.89Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; R20-D36 IonicContact CZ-OD1 2.79Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.05Å; R20-D36 PolarHBondContact NE-OD1 2.78Å; R20-D36 IonicContact NE-OD2 3.62Å; R20-D36 IonicContact NH2-OD1 3.3Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 2.78Å; R20-D36 PolarHBondContact NH2-OD2 2.81Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.24Å; R20-D38 HydrophobicContact CG-CB 4.48Å; R20-D38 IonicContact NE-OD2 2.8Å
21F98.6Very high95.4Very high3 Ų359.6 Ų59.61%0.01331%0.314CS..EExtended strand (participates in β ladder)trans-107.4129.3174178.5-98.7000110H8 T9 S10 T23 F35 S37 C66 K69 A70 D73H8-F21 HydrophobicContact CB-CE2 3.96Å; H8-F21 HydrophobicContact CB-CZ 4.26Å; H8-F21 AromaticContact CD2-CZ 3.74Å; H8-F21 AromaticContact CG-CZ 3.95Å; T9-F21 CarbonylContact O-C 3.55Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; S10-F21 VanDerWaalsContact OG-CD2 3.32Å; S10-F21 WeakPolarHBondContact OG-CD2 3.26Å; F21-T23 HydrophobicContact CE1-CG2 4.16Å; F21-F35 AromaticContact CD1-CD1 3.79Å; F21-F35 HydrophobicContact CD1-CD1 3.79Å; F21-F35 AromaticContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CE1-CD1 4.12Å; F21-F35 HydrophobicContact CE1-CE1 4.36Å; F21-S37 PolarHBondContact N-OG 2.8Å; F21-S37 WeakPolarHBondContact O-CB 3.2Å; F21-S37 PolarHBondContact O-N 3.31Å; F21-S37 PolarHBondContact O-OG 2.75Å; F21-C66 HydrophobicContact CE1-CB 4.13Å; F21-K69 HydrophobicContact CE2-CB 4.29Å; F21-K69 HydrophobicContact CE2-CG 3.74Å; F21-K69 HydrophobicContact CZ-CB 3.94Å; F21-K69 HydrophobicContact CZ-CG 3.71Å; F21-A70 HydrophobicContact CB-CB 3.65Å; F21-A70 HydrophobicContact CD1-CB 3.89Å; F21-A70 HydrophobicContact CD2-CB 4.17Å; F21-A70 HydrophobicContact CG-CB 3.63Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.32Å
22I98.6Very high95.4Very high35 Ų3557.5 Ų57.518%0.17930%0.301CS..EExtended strand (participates in β ladder)trans-128.8136.1174.4-56.1176.1000107.7T9 R20 F35T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.05Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.2Å
23T98.6Very high95.5Very high1 Ų156.6 Ų56.61%0.00630%0.295CS..EExtended strand (participates in β ladder)trans-122.8148165.1-179.20000110.8F7 H8 F21 R34 F35 C66F7-T23 WeakPolarHBondContact O-CA 3.34Å; H8-T23 VanDerWaalsContact CD2-CB 3.43Å; H8-T23 WeakPolarHBondContact CD2-CB 3.46Å; H8-T23 PolarHBondContact CD2-OG1 3.04Å; H8-T23 PolarHBondContact NE2-OG1 3.3Å; F21-T23 HydrophobicContact CE1-CG2 4.16Å; T23-R34 VanDerWaalsContact O-CA 3.31Å; T23-R34 WeakPolarHBondContact O-CA 3.41Å; T23-F35 HydrophobicContact CG2-CB 3.56Å; T23-F35 HydrophobicContact CG2-CG 4.36Å; T23-F35 PolarHBondContact N-O 3.31Å; T23-F35 PolarHBondContact O-N 3.21Å; T23-C66 VanDerWaalsContact CG2-SG 3.52Å
24V98.8Very high95.7Very high25 Ų2556.7 Ų56.715%0.15230%0.295CS..EExtended strand (participates in β ladder)trans-136.9136.7168.8-69.90000109.3Y6 F7 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.44Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.92Å; F7-V24 PolarHBondContact O-N 2.66Å; F7-V24 VanDerWaalsContact O-N 3.16Å; V24-Y26 HydrophobicContact CB-CE2 4.15Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-L31 HydrophobicContact CB-CD1 3.64Å; V24-L31 HydrophobicContact CG1-CD1 3.95Å; V24-V33 WeakPolarHBondContact CA-O 3.21Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.09Å
25G98.7Very high96.1Very high0 Ų054.4 Ų54.40%028%0.28CS..EExtended strand (participates in β ladder)trans-112.6137176.400000111.4R5 F32 V33R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; G25-F32 WeakPolarHBondContact O-CD1 3.48Å; G25-F32 PolarHBondContact O-N 2.98Å; G25-V33 PolarHBondContact N-O 3.12Å
26Y98.7Very high96.7Very high73 Ų7351.1 Ų51.129%0.28624%0.241SC..EExtended strand (participates in β ladder)trans-121.2135.7176-71.8-96.4000110.6M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 WeakPolarHBondContact CA-O 3.32Å; R5-Y26 PolarHBondContact N-O 2.94Å; R5-Y26 PolarHBondContact O-N 3.3Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.98Å; F7-Y26 HydrophobicContact CE2-CD2 3.98Å; F7-Y26 HydrophobicContact CE2-CE2 4.46Å; V24-Y26 HydrophobicContact CB-CE2 4.15Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.27Å; Y26-L31 HydrophobicContact CD1-CB 4.14Å; Y26-L31 HydrophobicContact CD2-CD1 4.31Å; Y26-L31 HydrophobicContact CE1-CB 3.64Å; Y26-L31 HydrophobicContact CE1-CD1 4.26Å; Y26-L31 HydrophobicContact CE2-CD1 3.77Å
27V98.4Very high97.2Very high0 Ų042.7 Ų42.70%021%0.214CC..EExtended strand (participates in β ladder)trans-106.4119.3158175.80000106.8S3 M4 Y29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.43Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; M4-V27 HydrophobicContact CG-CG2 4.47Å; V27-Y29 PolarHBondContact O-N 2.9Å; V27-Y29 VanDerWaalsContact O-N 3.12Å; V27-T30 PolarHBondContact N-O 3.22Å; V27-T30 WeakPolarHBondContact O-CB 3.49Å; V27-T30 PolarHBondContact O-N 3.44Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.86Å; V27-F32 HydrophobicContact CG2-CG 4.38Å; V27-F32 HydrophobicContact CG2-CZ 4.37Å; V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.44Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.32Å; V27-L171 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CB-CD1 4.42Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å
28D96.4Very high97.6Very high34 Ų3443.4 Ų43.418%0.18220%0.204CC..THydrogen-bonded Turntrans50.2-112.5-164.2-60.5-38000111.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 3.7Å; H2-D28 IonicContact CG-OD2 3.77Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.41Å; H2-D28 PolarHBondContact ND1-OD2 3.37Å; S3-D28 PolarHBondContact N-OD1 3.31Å; S3-D28 PolarHBondContact O-N 2.85Å; S3-D28 PolarHBondContact OG-OD1 2.81Å
29Y94.1Very high97.8Very high222 Ų22240.9 Ų40.987%0.87120%0.199SC*.THydrogen-bonded Turntrans-105.15.4179.3-54.7-73.2000112.9V27V27-Y29 PolarHBondContact O-N 2.9Å; V27-Y29 VanDerWaalsContact O-N 3.12Å
30T97.2Very high97.8Very high56 Ų5645.3 Ų45.334%0.34424%0.237SC..EExtended strand (participates in β ladder)trans-99.2115.2-175.2-57.10000110.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.27Å; V27-T30 PolarHBondContact N-O 3.22Å; V27-T30 WeakPolarHBondContact O-CB 3.49Å; V27-T30 PolarHBondContact O-N 3.44Å; T30-F32 PolarHBondContact O-N 3.2Å; T30-A48 HydrophobicContact CG2-CB 4.36Å; T30-L178 HydrophobicContact CG2-CD2 4.16Å; T30-L178 WeakPolarHBondContact OG1-CD2 3.26Å
31L98.1Very high97.7Very high53 Ų5345 Ų4528%0.27725%0.249SC..EExtended strand (participates in β ladder)trans-63.6121.1169.5178.872000108.8V24 Y26 V33 R47V24-L31 HydrophobicContact CB-CD1 3.64Å; V24-L31 HydrophobicContact CG1-CD1 3.95Å; Y26-L31 HydrophobicContact CD1-CB 4.14Å; Y26-L31 HydrophobicContact CD2-CD1 4.31Å; Y26-L31 HydrophobicContact CE1-CB 3.64Å; Y26-L31 HydrophobicContact CE1-CD1 4.26Å; Y26-L31 HydrophobicContact CE2-CD1 3.77Å; L31-V33 WeakPolarHBondContact CD1-O 3.4Å; L31-R47 HydrophobicContact CD2-CB 3.98Å; L31-R47 HydrophobicContact CD2-CG 3.93Å; L31-R47 HydrophobicContact CG-CB 3.8Å; L31-R47 HydrophobicContact CG-CG 4.04Å; L31-R47 CarbonylContact O-C 3.52Å
32F98.3Very high97.6Very high0 Ų046.8 Ų46.80%026%0.261CS..EExtended strand (participates in β ladder)trans-119.1-24.5-176.580.4-79.6000114Y6 G25 V27 T30 R47 A48 W50 I51 Y170Y6-F32 HydrophobicContact CE1-CE1 4.38Å; Y6-F32 AromaticContact CE1-CZ 4Å; Y6-F32 HydrophobicContact CE1-CZ 4Å; Y6-F32 AromaticContact CZ-CZ 3.84Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.48Å; G25-F32 WeakPolarHBondContact O-CD1 3.48Å; G25-F32 PolarHBondContact O-N 2.98Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.86Å; V27-F32 HydrophobicContact CG2-CG 4.38Å; V27-F32 HydrophobicContact CG2-CZ 4.37Å; T30-F32 PolarHBondContact O-N 3.2Å; F32-R47 PolarHBondContact O-N 2.86Å; F32-A48 HydrophobicContact CB-CB 4.23Å; F32-W50 HydrophobicContact CB-CH2 3.24Å; F32-W50 HydrophobicContact CB-CZ2 3.27Å; F32-W50 HydrophobicContact CB-CZ3 4.2Å; F32-W50 HydrophobicContact CD1-CH2 4.25Å; F32-W50 AromaticContact CD2-CH2 3.53Å; F32-W50 HydrophobicContact CD2-CH2 3.53Å; F32-W50 HydrophobicContact CD2-CZ2 4.45Å; F32-W50 AromaticContact CD2-CZ3 3.94Å; F32-W50 HydrophobicContact CD2-CZ3 3.94Å; F32-W50 HydrophobicContact CE2-CH2 4.44Å; F32-W50 AromaticContact CG-CH2 3.43Å; F32-W50 HydrophobicContact CG-CH2 3.43Å; F32-W50 VanDerWaalsContact CG-CH2 3.43Å; F32-W50 AromaticContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ3 4.29Å; F32-I51 HydrophobicContact CD2-CB 4.27Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 3.91Å; F32-I51 HydrophobicContact CE2-CD1 4.1Å; F32-I51 HydrophobicContact CE2-CG1 4.42Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.05Å; F32-Y170 AromaticContact CE2-CD2 4Å; F32-Y170 HydrophobicContact CE2-CD2 4Å; F32-Y170 HydrophobicContact CE2-CE1 4.29Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.76Å; F32-Y170 HydrophobicContact CZ-CD2 4.02Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å
33V98.6Very high97.6Very high1 Ų151.9 Ų51.91%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-142.6155.7176-68.20000112.6Y6 V24 G25 L31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.99Å; V24-V33 WeakPolarHBondContact CA-O 3.21Å; G25-V33 PolarHBondContact N-O 3.12Å; L31-V33 WeakPolarHBondContact CD1-O 3.4Å; V33-E44 HydrophobicContact CB-CG 4.16Å; V33-E44 WeakPolarHBondContact CB-OE1 3.39Å; V33-E44 HydrophobicContact CG1-CG 4.4Å; V33-E44 VanDerWaalsContact CG2-OE1 3.29Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.27Å; V33-E45 WeakPolarHBondContact CA-O 3.46Å; V33-I51 HydrophobicContact CG1-CG1 4.13Å; V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å
34R98.6Very high97.6Very high67 Ų6752.2 Ų52.225%0.25328%0.279SS..EExtended strand (participates in β ladder)trans-152.5141.8176174.9-179.8173.986.25.7110.8T23 V24 D36 E44 E45 R47T23-R34 VanDerWaalsContact O-CA 3.31Å; T23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.09Å; R34-D36 IonicContact CZ-OD2 3.85Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; R34-E44 PolarHBondContact N-OE1 2.94Å; R34-E45 PolarHBondContact N-O 2.66Å; R34-E45 PolarHBondContact O-N 2.8Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.8Very high97.6Very high4 Ų453.7 Ų53.72%0.01828%0.284CS..EExtended strand (participates in β ladder)trans-127.8148.8163.4164.7-65.8000111.3F21 I22 T23 P42 R43 E44 C66 K67F21-F35 AromaticContact CD1-CD1 3.79Å; F21-F35 HydrophobicContact CD1-CD1 3.79Å; F21-F35 AromaticContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CE1-CD1 4.12Å; F21-F35 HydrophobicContact CE1-CE1 4.36Å; I22-F35 WeakPolarHBondContact CA-O 3.2Å; T23-F35 HydrophobicContact CG2-CB 3.56Å; T23-F35 HydrophobicContact CG2-CG 4.36Å; T23-F35 PolarHBondContact N-O 3.31Å; T23-F35 PolarHBondContact O-N 3.21Å; F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; F35-R43 WeakPolarHBondContact CD2-O 3.32Å; F35-E44 WeakPolarHBondContact CB-OE2 3.5Å; F35-C66 HydrophobicContact CB-CB 4.33Å; F35-C66 HydrophobicContact CD1-CB 4.04Å; F35-C66 HydrophobicContact CD2-CB 3.71Å; F35-C66 HydrophobicContact CE1-CB 4.3Å; F35-C66 HydrophobicContact CE2-CB 3.99Å; F35-C66 HydrophobicContact CG-CB 3.78Å; F35-C66 HydrophobicContact CZ-CB 4.29Å; F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4.17Å
36D98.6Very high97.6Very high23 Ų2355.7 Ų55.712%0.12330%0.297CS..EExtended strand (participates in β ladder)trans-138.9119.3177.6-159.8-33.9000109.5R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.79Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.05Å; R20-D36 PolarHBondContact NE-OD1 2.78Å; R20-D36 IonicContact NE-OD2 3.62Å; R20-D36 IonicContact NH2-OD1 3.3Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 2.78Å; R20-D36 PolarHBondContact NH2-OD2 2.81Å; R34-D36 IonicContact CZ-OD2 3.85Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; D36-D38 PolarHBondContact O-N 3.19Å; D36-D38 PolarHBondContact OD1-N 3.01Å; D36-A39 WeakPolarHBondContact O-CB 3.46Å; D36-A39 PolarHBondContact O-N 3.18Å; D36-A39 VanDerWaalsContact O-N 3.16Å
37S97.9Very high97.5Very high34 Ų3457.3 Ų57.324%0.23830%0.303CS..THydrogen-bonded Turntrans-66.1-20.1-178.168.30000113.5F21 P42F21-S37 PolarHBondContact N-OG 2.8Å; F21-S37 WeakPolarHBondContact O-CB 3.2Å; F21-S37 PolarHBondContact O-N 3.31Å; F21-S37 PolarHBondContact O-OG 2.75Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å
38D96.4Very high97.4Very high74 Ų7457.6 Ų57.640%0.39631%0.305SS..THydrogen-bonded Turntrans-88.5-3.2179.4-78.14.5000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 2.63Å; R13-D38 IonicContact CZ-OD2 3.37Å; R13-D38 VanDerWaalsContact NH1-CG 3.26Å; R13-D38 IonicContact NH1-OD1 2.77Å; R13-D38 PolarHBondContact NH1-OD1 3.41Å; R13-D38 IonicContact NH1-OD2 3.06Å; R13-D38 PolarHBondContact NH1-OD2 3.3Å; R13-D38 IonicContact NH2-OD1 3.12Å; R13-D38 PolarHBondContact NH2-OD1 2.59Å; R13-D38 IonicContact NH2-OD2 3.85Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.24Å; R20-D38 HydrophobicContact CG-CB 4.48Å; R20-D38 IonicContact NE-OD2 2.8Å; D36-D38 PolarHBondContact O-N 3.19Å; D36-D38 PolarHBondContact OD1-N 3.01Å
39A96.7Very high97.4Very high40 Ų4061 Ų6133%0.33133%0.33SS..SBendtrans-62.315017500000110.8D36 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.46Å; D36-A39 PolarHBondContact O-N 3.18Å; D36-A39 VanDerWaalsContact O-N 3.16Å; A39-S41 PolarHBondContact O-N 2.78Å; A39-S41 VanDerWaalsContact O-N 3.17Å; A39-P42 VanDerWaalsContact O-CD 3.22Å; A39-P42 WeakPolarHBondContact O-CD 2.96Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.28Å
40A96.1Very high97.5Very high119 Ų11951.4 Ų51.498%0.98329%0.292SS*.SBendtrans-59.7-29.3178.100000112.8
41S95.8Very high97.5Very high82 Ų8248.7 Ų48.757%0.57328%0.275SS*.SBendtrans-133.488.8171.2-173.10000108.7A39 R43A39-S41 PolarHBondContact O-N 2.78Å; A39-S41 VanDerWaalsContact O-N 3.17Å; S41-R43 PolarHBondContact O-N 2.88Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97Very high97.4Very high39 Ų3952.2 Ų52.225%0.25329%0.29SS..  trans-65112.4-176.3-2334.6000111.9F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.8Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å; A39-P42 VanDerWaalsContact O-CD 3.22Å; A39-P42 WeakPolarHBondContact O-CD 2.96Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.01Å; P42-K67 PolarHBondContact O-NZ 3.43Å
43R98.1Very high97.2Very high143 Ų14358 Ų5854%0.5432%0.317SS..  trans-148.4157.6178.466.6-177.9-179.7168.72.1110.7F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.32Å; S41-R43 PolarHBondContact O-N 2.88Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 3.93Å; R43-E45 IonicContact NE-OE1 3.01Å; R43-E45 IonicContact NH2-OE1 2.96Å; R43-T63 HydrophobicContact CB-CG2 4.25Å
44E98.4Very high97.2Very high8 Ų858.4 Ų58.44%0.03732%0.319CS..  trans-68.6129.9169.5-163.366.9-157.700108.6V33 R34 F35 W59 E62 T63 C66V33-E44 HydrophobicContact CB-CG 4.16Å; V33-E44 WeakPolarHBondContact CB-OE1 3.39Å; V33-E44 HydrophobicContact CG1-CG 4.4Å; V33-E44 VanDerWaalsContact CG2-OE1 3.29Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.27Å; R34-E44 PolarHBondContact N-OE1 2.94Å; F35-E44 WeakPolarHBondContact CB-OE2 3.5Å; E44-W59 HydrophobicContact CB-CE3 4.14Å; E44-W59 HydrophobicContact CB-CZ3 4.42Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.06Å; E44-E62 HydrophobicContact CB-CB 4.04Å; E44-E62 HydrophobicContact CG-CB 3.99Å; E44-T63 PolarHBondContact N-OG1 3.33Å; E44-C66 PolarHBondContact OE2-SG 3.29Å
45E98.2Very high97.1Very high55 Ų5556.6 Ų56.626%0.25732%0.321SS..EExtended strand (participates in β ladder)trans-121.3139.5-176.1-62.2-168.2146.300111.5V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.46Å; R34-E45 PolarHBondContact N-O 2.66Å; R34-E45 PolarHBondContact O-N 2.8Å; R43-E45 HydrophobicContact CG-CG 3.93Å; R43-E45 IonicContact NE-OE1 3.01Å; R43-E45 IonicContact NH2-OE1 2.96Å; E45-R47 IonicContact OE2-CZ 3.53Å; E45-R47 IonicContact OE2-NH1 2.75Å; E45-R47 PolarHBondContact OE2-NH1 2.91Å; E45-R47 IonicContact OE2-NH2 3.28Å; E45-R47 PolarHBondContact OE2-NH2 2.94Å
46P98.2Very high97Very high43 Ų4360.4 Ų60.428%0.27935%0.346SS..EExtended strand (participates in β ladder)trans-65.5145.7173.328.5-34.6000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CG-CH2 4.21Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å
47R98.1Very high97Very high107 Ų10766.1 Ų66.140%0.40437%0.372SS..SBendtrans-127.9-0.5173.9-60.8-63.4177-125.8-1.3113.2L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 3.98Å; L31-R47 HydrophobicContact CD2-CG 3.93Å; L31-R47 HydrophobicContact CG-CB 3.8Å; L31-R47 HydrophobicContact CG-CG 4.04Å; L31-R47 CarbonylContact O-C 3.52Å; F32-R47 PolarHBondContact O-N 2.86Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.53Å; E45-R47 IonicContact OE2-NH1 2.75Å; E45-R47 PolarHBondContact OE2-NH1 2.91Å; E45-R47 IonicContact OE2-NH2 3.28Å; E45-R47 PolarHBondContact OE2-NH2 2.94Å
48A96.4Very high97Very high6 Ų665.1 Ų65.15%0.0536%0.363CS..SBendtrans-137.4143.8171.300000110.6T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.36Å; F32-A48 HydrophobicContact CB-CB 4.23Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 3.41Å; A48-I51 WeakPolarHBondContact O-CG2 3.26Å; A48-I51 PolarHBondContact O-N 3.45Å
49P96.1Very high97.1Very high106 Ų10663.5 Ų63.569%0.68835%0.352SS*.G310 helixtrans-59.2-35-176.5-26.935.2000114I51 E52P49-I51 PolarHBondContact O-N 3.46Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 3.38Å; P49-E52 VanDerWaalsContact O-N 3.14Å
50W95.8Very high97.2Very high19 Ų1966.7 Ų66.77%0.07236%0.363CS..G310 helixtrans-69.8-16.5-176.456-105.4000114.1V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.5Å; F32-W50 HydrophobicContact CB-CH2 3.24Å; F32-W50 HydrophobicContact CB-CZ2 3.27Å; F32-W50 HydrophobicContact CB-CZ3 4.2Å; F32-W50 HydrophobicContact CD1-CH2 4.25Å; F32-W50 AromaticContact CD2-CH2 3.53Å; F32-W50 HydrophobicContact CD2-CH2 3.53Å; F32-W50 HydrophobicContact CD2-CZ2 4.45Å; F32-W50 AromaticContact CD2-CZ3 3.94Å; F32-W50 HydrophobicContact CD2-CZ3 3.94Å; F32-W50 HydrophobicContact CE2-CH2 4.44Å; F32-W50 AromaticContact CG-CH2 3.43Å; F32-W50 HydrophobicContact CG-CH2 3.43Å; F32-W50 VanDerWaalsContact CG-CH2 3.43Å; F32-W50 AromaticContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ3 4.29Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 3.41Å; W50-Q53 WeakPolarHBondContact O-CG 3.09Å; W50-Y170 HydrophobicContact CH2-CG 4.37Å; W50-Y170 HydrophobicContact CZ3-CD1 4Å; W50-Y170 AromaticContact CZ3-CG 3.95Å; W50-Y170 HydrophobicContact CZ3-CG 3.95Å; W50-N173 HydrophobicContact CE3-CB 4.19Å; W50-L178 HydrophobicContact CD2-CD1 4.49Å; W50-L178 HydrophobicContact CH2-CD1 4.4Å; W50-L178 HydrophobicContact CZ2-CD1 3.9Å; W50-L178 HydrophobicContact CZ2-CD2 4.3Å
51I97.4Very high97.3Very high0 Ų066.1 Ų66.10%034%0.335CS..G310 helixtrans-86.2-19174.6-166.368.9000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.27Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 3.91Å; F32-I51 HydrophobicContact CE2-CD1 4.1Å; F32-I51 HydrophobicContact CE2-CG1 4.42Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.05Å; V33-I51 HydrophobicContact CG1-CG1 4.13Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.26Å; A48-I51 PolarHBondContact O-N 3.45Å; P49-I51 PolarHBondContact O-N 3.46Å; I51-Q53 PolarHBondContact O-N 3.15Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.29Å; I51-E54 WeakPolarHBondContact O-CB 3.5Å; I51-E54 PolarHBondContact O-N 3.02Å; I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.04Å; I51-W59 HydrophobicContact CG2-CZ2 4.43Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; I51-Y170 HydrophobicContact CD1-CD1 3.64Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å
52E95.8Very high97.4Very high127 Ų12763.3 Ų63.359%0.59331%0.313SS*.THydrogen-bonded Turntrans-64.2-17.7-178.4-62.4-179-168.900113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 3.38Å; P49-E52 VanDerWaalsContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 3.38Å
53Q95.3Very high97.5Very high120 Ų12062 Ų6256%0.56130%0.304SS*.THydrogen-bonded Turntrans-73.2-12.4174.973.2-17239.400114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.09Å; I51-Q53 PolarHBondContact O-N 3.15Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; Q53-N173 VanDerWaalsContact NE2-CB 3.3Å; Q53-N173 PolarHBondContact NE2-ND2 3.46Å; Q53-N173 PolarHBondContact NE2-OD1 3.18Å
54E97.2Very high97.5Very high11 Ų1160.7 Ų60.75%0.05130%0.304CS..SBendtrans-65.8139.5173.6-69.9-61.6150.300111.3I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.29Å; I51-E54 WeakPolarHBondContact O-CB 3.5Å; I51-E54 PolarHBondContact O-N 3.02Å; E52-E54 PolarHBondContact O-N 3.38Å; E54-Y58 HydrophobicContact CB-CD1 3.43Å; E54-Y58 VanDerWaalsContact CB-CD1 3.43Å; E54-Y58 HydrophobicContact CB-CE1 4.02Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.89Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.09Å; E54-Y58 HydrophobicContact CG-CG 4.1Å; E54-W59 HydrophobicContact CB-CZ2 4.42Å; E54-W59 PolarHBondContact O-NE1 2.77Å; E54-R169 IonicContact OE1-CZ 3.76Å; E54-R169 VanDerWaalsContact OE1-CZ 3.28Å; E54-R169 IonicContact OE1-NE 2.66Å; E54-R169 PolarHBondContact OE1-NE 2.98Å; E54-R169 IonicContact OE1-NH2 3.21Å; E54-R169 PolarHBondContact OE1-NH2 3.38Å; E54-R169 VanDerWaalsContact OE1-NH2 3.09Å; E54-R169 IonicContact OE2-CZ 3.2Å; E54-R169 VanDerWaalsContact OE2-CZ 3.23Å; E54-R169 IonicContact OE2-NE 3.45Å; E54-R169 IonicContact OE2-NH2 2.86Å; E54-R169 PolarHBondContact OE2-NH2 2.83Å; E54-N173 PolarHBondContact OE1-ND2 3.29Å
55G97Very high97.4Very high28 Ų2863.9 Ų63.929%0.28932%0.321SS..  trans-71.7167.1-176.300000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.36Å; G55-Y58 WeakPolarHBondContact O-CB 3.39Å; G55-Y58 PolarHBondContact O-N 2.86Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 PolarHBondContact O-N 2.85Å
56P97.3Very high97.5Very high84 Ų8461.6 Ų61.655%0.54531%0.311SS..Hα-helixtrans-58-33.5-179.723.7-32.6000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.77Å; P56-W59 PolarHBondContact O-N 2.95Å; P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 3.14Å
57E97.9Very high97.5Very high144 Ų14463.6 Ų63.667%0.67332%0.315SS*.Hα-helixtrans-62.7-34.4179-61.678.6-171.700112.4G55 R61G55-E57 PolarHBondContact O-N 3.36Å; E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.16Å; E57-R61 PolarHBondContact O-N 3.09Å; E57-R61 VanDerWaalsContact O-N 3.07Å
58Y97.8Very high97.5Very high12 Ų1261.2 Ų61.25%0.04732%0.319CS..Hα-helixtrans-64.8-52.5174.3167-95.4000110.1I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CD1 3.43Å; E54-Y58 VanDerWaalsContact CB-CD1 3.43Å; E54-Y58 HydrophobicContact CB-CE1 4.02Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.89Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.09Å; E54-Y58 HydrophobicContact CG-CG 4.1Å; G55-Y58 WeakPolarHBondContact O-CB 3.39Å; G55-Y58 PolarHBondContact O-N 2.86Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.77Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.02Å; Y58-R61 PolarHBondContact O-N 2.9Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 3.99Å; Y58-E62 HydrophobicContact CE1-CG 4.05Å; Y58-E62 HydrophobicContact CE2-CG 3.57Å; Y58-E62 HydrophobicContact CG-CG 4.39Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 3.25Å; Y58-W166 AromaticContact CD2-CH2 3.69Å; Y58-W166 HydrophobicContact CD2-CH2 3.69Å; Y58-W166 HydrophobicContact CD2-CZ2 4.48Å; Y58-W166 AromaticContact CD2-CZ3 3.86Å; Y58-W166 HydrophobicContact CD2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CE3 4.36Å; Y58-W166 HydrophobicContact CE2-CH2 4.04Å; Y58-W166 AromaticContact CE2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CZ3 3.82Å; Y58-Y170 HydrophobicContact CE2-CE1 4.4Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å
59W98.4Very high97.6Very high41 Ų4162.3 Ų62.316%0.15532%0.322CS..Hα-helixtrans-62.5-39.3-178.1-64.4111.4000113V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å; E44-W59 HydrophobicContact CB-CE3 4.14Å; E44-W59 HydrophobicContact CB-CZ3 4.42Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.06Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CG-CH2 4.21Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.04Å; I51-W59 HydrophobicContact CG2-CZ2 4.43Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; E54-W59 HydrophobicContact CB-CZ2 4.42Å; E54-W59 PolarHBondContact O-NE1 2.77Å; G55-W59 PolarHBondContact O-N 2.85Å; P56-W59 PolarHBondContact O-N 2.95Å; W59-T63 WeakPolarHBondContact O-CB 3.33Å; W59-T63 PolarHBondContact O-N 3.48Å; W59-T63 PolarHBondContact O-OG1 3.22Å
60D98.4Very high97.7Very high107 Ų10758.1 Ų58.157%0.57230%0.297SS*.Hα-helixtrans-64.3-45.7175.4-77.6-19.3000110.9P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 3.14Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.02Å; D60-T63 PolarHBondContact O-N 3.28Å; D60-Q64 WeakPolarHBondContact O-CG 3.5Å; D60-Q64 PolarHBondContact O-N 2.81Å
61R98.1Very high97.7Very high107 Ų10761.7 Ų61.740%0.40431%0.314SS..Hα-helixtrans-62.9-50.9178.7-172.1-172.668.6-175.40.5112E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.16Å; E57-R61 PolarHBondContact O-N 3.09Å; E57-R61 VanDerWaalsContact O-N 3.07Å; Y58-R61 PolarHBondContact O-N 2.9Å; R61-T63 VanDerWaalsContact C-N 3.26Å; R61-T63 PolarHBondContact O-N 3.11Å; R61-Q64 PolarHBondContact O-N 3.08Å; R61-Q64 VanDerWaalsContact O-N 3.08Å; R61-I65 HydrophobicContact CG-CD1 4.09Å; R61-I65 WeakPolarHBondContact O-CG1 3.21Å; R61-I65 PolarHBondContact O-N 3.35Å
62E98.2Very high97.8Very high23 Ų2365.3 Ų65.311%0.10734%0.337CS..Hα-helixtrans-61.8-37.3179.4-63.1-44.4125.300111.3E44 Y58 Q64 I65 C66E44-E62 HydrophobicContact CB-CB 4.04Å; E44-E62 HydrophobicContact CG-CB 3.99Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 3.99Å; Y58-E62 HydrophobicContact CE1-CG 4.05Å; Y58-E62 HydrophobicContact CE2-CG 3.57Å; Y58-E62 HydrophobicContact CG-CG 4.39Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 3.25Å; E62-Q64 PolarHBondContact O-N 2.83Å; E62-I65 PolarHBondContact O-N 2.04Å; E62-C66 PolarHBondContact O-N 2.89Å; E62-C66 PolarHBondContact O-SG 3.04Å
63T98.6Very high97.9Very high10 Ų1059.3 Ų59.36%0.06131%0.309CS..Hα-helixtrans-61.5-42.6173.3-65.10000112.2R43 E44 W59 D60 R61 C66 K67R43-T63 HydrophobicContact CB-CG2 4.25Å; E44-T63 PolarHBondContact N-OG1 3.33Å; W59-T63 WeakPolarHBondContact O-CB 3.33Å; W59-T63 PolarHBondContact O-N 3.48Å; W59-T63 PolarHBondContact O-OG1 3.22Å; D60-T63 PolarHBondContact O-N 3.28Å; R61-T63 VanDerWaalsContact C-N 3.26Å; R61-T63 PolarHBondContact O-N 3.11Å; T63-C66 PolarHBondContact O-N 3.16Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CG 3.12Å; T63-K67 PolarHBondContact O-N 3.01Å
64Q98.5Very high97.9Very high116 Ų11656.1 Ų56.154%0.54229%0.291SS..Hα-helixtrans-67.4-39.3177.4-67.4-53.1-38.900111.9D60 R61 E62 C66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.5Å; D60-Q64 PolarHBondContact O-N 2.81Å; R61-Q64 PolarHBondContact O-N 3.08Å; R61-Q64 VanDerWaalsContact O-N 3.08Å; E62-Q64 PolarHBondContact O-N 2.83Å; Q64-C66 VanDerWaalsContact C-N 3.33Å; Q64-C66 PolarHBondContact O-N 3.04Å; Q64-K67 PolarHBondContact O-N 3.42Å; Q64-A68 WeakPolarHBondContact O-CB 3.45Å; Q64-A68 PolarHBondContact O-N 2.98Å
65I97.8Very high98Very high75 Ų7560.9 Ų60.939%0.38531%0.313SS..Hα-helixtrans-58.7-47.2174.9-69.6165.4000110.1R61 E62 K67 A68 K69R61-I65 HydrophobicContact CG-CD1 4.09Å; R61-I65 WeakPolarHBondContact O-CG1 3.21Å; R61-I65 PolarHBondContact O-N 3.35Å; E62-I65 PolarHBondContact O-N 2.04Å; I65-K67 PolarHBondContact O-N 3.45Å; I65-A68 PolarHBondContact O-N 2.98Å; I65-K69 WeakPolarHBondContact O-CB 3.34Å; I65-K69 PolarHBondContact O-N 3.15Å
66C98.4Very high98Very high7 Ų761.3 Ų61.35%0.04731%0.312CS..Hα-helixtrans-61.7-41.9177.7-68.10000112.7F21 T23 F35 E44 E62 T63 Q64 K69 A70F21-C66 HydrophobicContact CE1-CB 4.13Å; T23-C66 VanDerWaalsContact CG2-SG 3.52Å; F35-C66 HydrophobicContact CB-CB 4.33Å; F35-C66 HydrophobicContact CD1-CB 4.04Å; F35-C66 HydrophobicContact CD2-CB 3.71Å; F35-C66 HydrophobicContact CE1-CB 4.3Å; F35-C66 HydrophobicContact CE2-CB 3.99Å; F35-C66 HydrophobicContact CG-CB 3.78Å; F35-C66 HydrophobicContact CZ-CB 4.29Å; E44-C66 PolarHBondContact OE2-SG 3.29Å; E62-C66 PolarHBondContact O-N 2.89Å; E62-C66 PolarHBondContact O-SG 3.04Å; T63-C66 PolarHBondContact O-N 3.16Å; Q64-C66 VanDerWaalsContact C-N 3.33Å; Q64-C66 PolarHBondContact O-N 3.04Å; C66-K69 PolarHBondContact O-N 2.84Å; C66-A70 WeakPolarHBondContact O-CB 3.43Å; C66-A70 PolarHBondContact O-N 2.83Å
67K98.3Very high98Very high85 Ų8557.8 Ų57.837%0.3729%0.289SS..Hα-helixtrans-65-42.3176.4-74.1174.5-179.81740112.1F35 P42 T63 Q64 I65 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4.17Å; P42-K67 WeakPolarHBondContact O-CE 3.01Å; P42-K67 PolarHBondContact O-NZ 3.43Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CG 3.12Å; T63-K67 PolarHBondContact O-N 3.01Å; Q64-K67 PolarHBondContact O-N 3.42Å; I65-K67 PolarHBondContact O-N 3.45Å; K67-A70 PolarHBondContact O-N 3.09Å; K67-Q71 WeakPolarHBondContact O-CG 3.35Å; K67-Q71 PolarHBondContact O-N 2.77Å
68A98.3Very high97.9Very high58 Ų5857 Ų5748%0.47928%0.28SS..Hα-helixtrans-62.7-46.7175.700000110.9Q64 I65 A70 Q71 T72Q64-A68 WeakPolarHBondContact O-CB 3.45Å; Q64-A68 PolarHBondContact O-N 2.98Å; I65-A68 PolarHBondContact O-N 2.98Å; A68-A70 VanDerWaalsContact C-N 3.33Å; A68-A70 PolarHBondContact O-N 2.63Å; A68-Q71 WeakPolarHBondContact O-CB 3.25Å; A68-Q71 PolarHBondContact O-N 3.06Å; A68-T72 PolarHBondContact O-N 3.06Å; A68-T72 PolarHBondContact O-OG1 3.27Å
69K98.1Very high97.9Very high28 Ų2859 Ų5912%0.12229%0.293CS..Hα-helixtrans-61.3-39.7177.9-172.859.5163.166.40112.6H8 F21 I65 C66 Q71 T72 D73H8-K69 WeakPolarHBondContact ND1-CE 3.08Å; F21-K69 HydrophobicContact CE2-CB 4.29Å; F21-K69 HydrophobicContact CE2-CG 3.74Å; F21-K69 HydrophobicContact CZ-CB 3.94Å; F21-K69 HydrophobicContact CZ-CG 3.71Å; I65-K69 WeakPolarHBondContact O-CB 3.34Å; I65-K69 PolarHBondContact O-N 3.15Å; C66-K69 PolarHBondContact O-N 2.84Å; K69-Q71 VanDerWaalsContact C-N 3.26Å; K69-Q71 PolarHBondContact O-N 2.87Å; K69-T72 PolarHBondContact O-N 2.87Å; K69-D73 IonicContact NZ-OD1 3.23Å; K69-D73 PolarHBondContact NZ-OD1 3.16Å; K69-D73 IonicContact NZ-OD2 3.28Å; K69-D73 PolarHBondContact NZ-OD2 2.99Å; K69-D73 WeakPolarHBondContact O-CB 3.35Å; K69-D73 PolarHBondContact O-N 2.88Å
70A98.1Very high97.9Very high19 Ų1957.4 Ų57.416%0.15729%0.288CS..Hα-helixtrans-58.8-37.3174.200000112.4F21 C66 K67 A68 R74F21-A70 HydrophobicContact CB-CB 3.65Å; F21-A70 HydrophobicContact CD1-CB 3.89Å; F21-A70 HydrophobicContact CD2-CB 4.17Å; F21-A70 HydrophobicContact CG-CB 3.63Å; C66-A70 WeakPolarHBondContact O-CB 3.43Å; C66-A70 PolarHBondContact O-N 2.83Å; K67-A70 PolarHBondContact O-N 3.09Å; A68-A70 VanDerWaalsContact C-N 3.33Å; A68-A70 PolarHBondContact O-N 2.63Å; A70-R74 WeakPolarHBondContact O-CB 3.46Å; A70-R74 PolarHBondContact O-N 3.39Å; A70-R74 VanDerWaalsContact O-N 3.09Å
71Q97.8Very high97.8Very high93 Ų9353.5 Ų53.544%0.43527%0.267SS..Hα-helixtrans-70.5-44.8175.4-63.3-56.7-43.500112K67 A68 K69 D73 R74 E75K67-Q71 WeakPolarHBondContact O-CG 3.35Å; K67-Q71 PolarHBondContact O-N 2.77Å; A68-Q71 WeakPolarHBondContact O-CB 3.25Å; A68-Q71 PolarHBondContact O-N 3.06Å; K69-Q71 VanDerWaalsContact C-N 3.26Å; K69-Q71 PolarHBondContact O-N 2.87Å; Q71-D73 VanDerWaalsContact C-N 3.32Å; Q71-D73 PolarHBondContact O-N 3.01Å; Q71-R74 WeakPolarHBondContact O-CB 3.48Å; Q71-R74 PolarHBondContact O-N 2.7Å; Q71-E75 PolarHBondContact O-N 2.68Å
72T97.7Very high97.8Very high77 Ų7757.5 Ų57.547%0.47228%0.282SS..Hα-helixtrans-60.8-41176-56.40000111.7A68 K69 E75 S76A68-T72 PolarHBondContact O-N 3.06Å; A68-T72 PolarHBondContact O-OG1 3.27Å; K69-T72 PolarHBondContact O-N 2.87Å; T72-E75 PolarHBondContact O-N 2.86Å; T72-S76 WeakPolarHBondContact O-CB 3.31Å; T72-S76 PolarHBondContact O-N 2.64Å; T72-S76 PolarHBondContact O-OG 3.44Å
73D97.6Very high97.8Very high1 Ų158.9 Ų58.91%0.00529%0.286CS..Hα-helixtrans-70-33.9178.7-78.4-1.2000112.4S10 F21 K69 Q71 E75 S76 L77 L94S10-D73 WeakPolarHBondContact OG-CB 3.41Å; S10-D73 PolarHBondContact OG-OD2 3.41Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.32Å; K69-D73 IonicContact NZ-OD1 3.23Å; K69-D73 PolarHBondContact NZ-OD1 3.16Å; K69-D73 IonicContact NZ-OD2 3.28Å; K69-D73 PolarHBondContact NZ-OD2 2.99Å; K69-D73 WeakPolarHBondContact O-CB 3.35Å; K69-D73 PolarHBondContact O-N 2.88Å; Q71-D73 VanDerWaalsContact C-N 3.32Å; Q71-D73 PolarHBondContact O-N 3.01Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 3.05Å; D73-S76 PolarHBondContact O-N 3.49Å; D73-L77 WeakPolarHBondContact O-CB 3.29Å; D73-L77 WeakPolarHBondContact O-CG 3.15Å; D73-L77 PolarHBondContact O-N 2.81Å; D73-L94 HydrophobicContact CB-CD2 4.29Å
74R97.3Very high97.7Very high52 Ų5261.5 Ų61.520%0.19630%0.296CS..Hα-helixtrans-58.4-45.3171.3175.8-176.372.6164.4-0.7111.6E18 P19 A70 Q71 R78E18-R74 IonicContact OE1-CZ 2.7Å; E18-R74 IonicContact OE1-NH1 3.95Å; E18-R74 PolarHBondContact OE1-NH1 2.89Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-NE 2.73Å; E18-R74 IonicContact OE2-NH1 3.88Å; P19-R74 HydrophobicContact CG-CB 4.27Å; P19-R74 HydrophobicContact CG-CG 4.16Å; A70-R74 WeakPolarHBondContact O-CB 3.46Å; A70-R74 PolarHBondContact O-N 3.39Å; A70-R74 VanDerWaalsContact O-N 3.09Å; Q71-R74 WeakPolarHBondContact O-CB 3.48Å; Q71-R74 PolarHBondContact O-N 2.7Å; R74-R78 WeakPolarHBondContact O-CG 3.21Å; R74-R78 PolarHBondContact O-N 3.48Å
75E97.4Very high97.6Very high111 Ų11163.1 Ų63.152%0.51931%0.308SS..Hα-helixtrans-69.3-37.3177.5-67.9-178.8-179.600111.9Q71 T72 D73 R78 T79Q71-E75 PolarHBondContact O-N 2.68Å; T72-E75 PolarHBondContact O-N 2.86Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 3.05Å; E75-R78 PolarHBondContact O-N 2.64Å; E75-T79 PolarHBondContact O-N 3.13Å; E75-T79 PolarHBondContact O-OG1 3.42Å
76S97.9Very high97.6Very high38 Ų3862.5 Ų62.527%0.26630%0.303SS..Hα-helixtrans-62.8-44.7175.4-600000111.4T72 D73 R78 T79 L80T72-S76 WeakPolarHBondContact O-CB 3.31Å; T72-S76 PolarHBondContact O-N 2.64Å; T72-S76 PolarHBondContact O-OG 3.44Å; D73-S76 PolarHBondContact O-N 3.49Å; S76-R78 VanDerWaalsContact C-N 3.33Å; S76-R78 PolarHBondContact O-N 3.12Å; S76-T79 WeakPolarHBondContact O-CB 3.33Å; S76-T79 PolarHBondContact O-N 2.87Å; S76-T79 VanDerWaalsContact O-N 3.08Å; S76-L80 WeakPolarHBondContact O-CB 3.48Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.4Å; S76-L80 PolarHBondContact O-N 2.98Å
77L97.9Very high97.3Very high10 Ų1066 Ų665%0.05233%0.328CS..Hα-helixtrans-57.7-43174.5-78.6168.8000112.1P19 D73 T79 L80 L81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.78Å; P19-L77 HydrophobicContact CG-CD1 3.79Å; D73-L77 WeakPolarHBondContact O-CB 3.29Å; D73-L77 WeakPolarHBondContact O-CG 3.15Å; D73-L77 PolarHBondContact O-N 2.81Å; L77-T79 VanDerWaalsContact C-N 3.31Å; L77-T79 PolarHBondContact O-N 2.84Å; L77-L80 PolarHBondContact O-N 2.82Å; L77-L81 WeakPolarHBondContact O-CB 3.31Å; L77-L81 PolarHBondContact O-N 2.95Å; L77-H92 HydrophobicContact CD2-CB 4.33Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L77-Y117 HydrophobicContact CD2-CE2 3.97Å
78R96.1Very high96.9Very high127 Ų12769.7 Ų69.748%0.47935%0.347SS..Hα-helixtrans-64.8-35.9175.5-68.9174.6-176.9162.92.4112.3R74 E75 S76 R82R74-R78 WeakPolarHBondContact O-CG 3.21Å; R74-R78 PolarHBondContact O-N 3.48Å; E75-R78 PolarHBondContact O-N 2.64Å; S76-R78 VanDerWaalsContact C-N 3.33Å; S76-R78 PolarHBondContact O-N 3.12Å; R78-R82 WeakPolarHBondContact O-CG 3.39Å; R78-R82 PolarHBondContact O-N 2.88Å
79T97.6Very high96.6Very high54 Ų5470.9 Ų70.933%0.33136%0.356SS..Hα-helixtrans-70.1-46.7177.9-61.10000111.2E75 S76 L77 L81 R82 Y83E75-T79 PolarHBondContact O-N 3.13Å; E75-T79 PolarHBondContact O-OG1 3.42Å; S76-T79 WeakPolarHBondContact O-CB 3.33Å; S76-T79 PolarHBondContact O-N 2.87Å; S76-T79 VanDerWaalsContact O-N 3.08Å; L77-T79 VanDerWaalsContact C-N 3.31Å; L77-T79 PolarHBondContact O-N 2.84Å; T79-L81 VanDerWaalsContact C-N 3.34Å; T79-L81 PolarHBondContact O-N 3.14Å; T79-R82 WeakPolarHBondContact O-CB 3.42Å; T79-R82 PolarHBondContact O-N 2.95Å; T79-R82 VanDerWaalsContact O-N 3.12Å; T79-Y83 HydrophobicContact CG2-CD1 4.21Å; T79-Y83 HydrophobicContact CG2-CD2 4.3Å; T79-Y83 HydrophobicContact CG2-CE1 3.71Å; T79-Y83 HydrophobicContact CG2-CE2 3.82Å; T79-Y83 HydrophobicContact CG2-CG 4.49Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.49Å; T79-Y83 PolarHBondContact O-N 2.84Å
80L98Very high96.3Very high7 Ų770.8 Ų70.84%0.03736%0.363CS..Hα-helixtrans-61-43.3178.5-69.8166.3000111.2S76 L77 R82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.48Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.4Å; S76-L80 PolarHBondContact O-N 2.98Å; L77-L80 PolarHBondContact O-N 2.82Å; L80-R82 PolarHBondContact O-N 2.84Å; L80-Y83 PolarHBondContact O-N 2.84Å; L80-Y83 VanDerWaalsContact O-N 3.08Å; L80-Y84 HydrophobicContact CD2-CE2 4.11Å; L80-Y84 VanDerWaalsContact O-CD2 3.3Å; L80-Y84 WeakPolarHBondContact O-CD2 3.07Å; L80-Y84 PolarHBondContact O-N 2.86Å; L80-L94 HydrophobicContact CD1-CD1 3.72Å; L80-L94 HydrophobicContact CD1-CD2 4.18Å; L80-L94 HydrophobicContact CD1-CG 4.39Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.34Å; L80-Y117 HydrophobicContact CB-CE1 3.93Å; L80-Y117 HydrophobicContact CB-CE2 3.94Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 3.88Å; L80-Y117 HydrophobicContact CD1-CG 3.98Å; L80-Y117 HydrophobicContact CG-CD2 4.48Å; L80-Y122 HydrophobicContact CD2-CD1 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.87Å; L80-Y122 HydrophobicContact CD2-CE2 3.5Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.5Å
81L96.8Very high96.2Very high25 Ų2573.5 Ų73.513%0.13138%0.381CS..Hα-helixtrans-52-42.7174.6-166.682.9000111.9L77 T79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CB 3.31Å; L77-L81 PolarHBondContact O-N 2.95Å; T79-L81 VanDerWaalsContact C-N 3.34Å; T79-L81 PolarHBondContact O-N 3.14Å; L81-N85 PolarHBondContact O-N 3.4Å; L81-N85 VanDerWaalsContact O-N 3.14Å; L81-Q86 HydrophobicContact CD1-CB 3.52Å; L81-Q86 HydrophobicContact CG-CB 4.09Å; L81-Q86 PolarHBondContact O-N 3.07Å; L81-E88 HydrophobicContact CD2-CB 4.39Å; L81-E88 HydrophobicContact CD2-CG 3.59Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.19Å
82R96.9Very high96.2Very high192 Ų19269.9 Ų69.973%0.72536%0.364SS*.Hα-helixtrans-72-43.1177.9-65.7174.6-174.1-179.51.3112.3R78 T79 L80 Y84 N85R78-R82 WeakPolarHBondContact O-CG 3.39Å; R78-R82 PolarHBondContact O-N 2.88Å; T79-R82 WeakPolarHBondContact O-CB 3.42Å; T79-R82 PolarHBondContact O-N 2.95Å; T79-R82 VanDerWaalsContact O-N 3.12Å; L80-R82 PolarHBondContact O-N 2.84Å; R82-Y84 PolarHBondContact O-N 3.23Å; R82-N85 PolarHBondContact O-N 3.43Å; R82-N85 VanDerWaalsContact O-N 3.16Å
83Y97.9Very high96.3Very high51 Ų5168 Ų6820%0.235%0.352CS..Hα-helixtrans-59.8-38.1178.8-72.9-1.9000112.1T79 L80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.21Å; T79-Y83 HydrophobicContact CG2-CD2 4.3Å; T79-Y83 HydrophobicContact CG2-CE1 3.71Å; T79-Y83 HydrophobicContact CG2-CE2 3.82Å; T79-Y83 HydrophobicContact CG2-CG 4.49Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.49Å; T79-Y83 PolarHBondContact O-N 2.84Å; L80-Y83 PolarHBondContact O-N 2.84Å; L80-Y83 VanDerWaalsContact O-N 3.08Å; Y83-I141 HydrophobicContact CD1-CD1 4.3Å; Y83-I141 HydrophobicContact CD2-CD1 4.47Å; Y83-I141 HydrophobicContact CE1-CD1 4.43Å; Y83-I141 HydrophobicContact CE1-CG2 4.09Å; Y83-I141 HydrophobicContact CE2-CB 4.02Å; Y83-I141 HydrophobicContact CE2-CG2 3.97Å; Y83-I141 HydrophobicContact CG-CD1 4.33Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.43Å; Y83-K145 PolarHBondContact OH-NZ 3.32Å
84Y97.6Very high96.3Very high66 Ų6668 Ų6826%0.25935%0.353SS..THydrogen-bonded Turntrans-91.72.8179.5-71-75.9000114.1L80 R82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.11Å; L80-Y84 VanDerWaalsContact O-CD2 3.3Å; L80-Y84 WeakPolarHBondContact O-CD2 3.07Å; L80-Y84 PolarHBondContact O-N 2.86Å; R82-Y84 PolarHBondContact O-N 3.23Å; Y84-Q86 PolarHBondContact O-N 3.31Å; Y84-Y117 AromaticContact CD2-CD1 3.79Å; Y84-Y117 HydrophobicContact CD2-CD1 3.79Å; Y84-Y117 AromaticContact CD2-CE1 3.59Å; Y84-Y117 HydrophobicContact CD2-CE1 3.59Å; Y84-Y117 AromaticContact CE2-CD1 3.6Å; Y84-Y117 HydrophobicContact CE2-CD1 3.6Å; Y84-Y117 AromaticContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.29Å; Y84-Y122 AromaticContact CE2-CE2 3.95Å; Y84-Y122 HydrophobicContact CE2-CE2 3.95Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.37Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.34Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.25Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 3.34Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N96.7Very high96.4Very high150 Ų15069.2 Ų69.280%0.80236%0.36SS*.THydrogen-bonded Turntrans50.440.3-175.9-59.5-62.5000113.1L81 R82L81-N85 PolarHBondContact O-N 3.4Å; L81-N85 VanDerWaalsContact O-N 3.14Å; R82-N85 PolarHBondContact O-N 3.43Å; R82-N85 VanDerWaalsContact O-N 3.16Å
86Q96.3Very high96.5Very high61 Ų6164.2 Ų64.229%0.28534%0.337SS..  trans-87.6157.7-177.4-73.1168.8-35.600111.8L81 Y84 H92 Y117 D118L81-Q86 HydrophobicContact CD1-CB 3.52Å; L81-Q86 HydrophobicContact CG-CB 4.09Å; L81-Q86 PolarHBondContact O-N 3.07Å; Y84-Q86 PolarHBondContact O-N 3.31Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 2.82Å; Q86-Y117 PolarHBondContact OE1-OH 2.93Å; Q86-D118 PolarHBondContact NE2-OD2 3.44Å
87S93.1Very high96.5Very high80 Ų8063.8 Ų63.856%0.55933%0.331SS*.  trans-80.4139.8179.4174.50000111.9A89 G90S87-A89 PolarHBondContact O-N 2.85Å; S87-A89 VanDerWaalsContact O-N 3.1Å; S87-A89 PolarHBondContact OG-N 3.15Å; S87-G90 PolarHBondContact O-N 3.25Å
88E89.8Confident96.5Very high164 Ų16465.1 Ų65.177%0.76634%0.336SS*.THydrogen-bonded Turntrans-62.8-15173.6-66.9-173.9172.600113.7P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.44Å; P14-E88 VanDerWaalsContact CG-O 3.32Å; P14-E88 WeakPolarHBondContact CG-O 3.4Å; L81-E88 HydrophobicContact CD2-CB 4.39Å; L81-E88 HydrophobicContact CD2-CG 3.59Å; E88-G90 VanDerWaalsContact C-N 3.28Å
89A91.3Very high96.6Very high82 Ų8259.1 Ų59.168%0.67831%0.313SS*.THydrogen-bonded Turntrans-76.9-15.1175.400000113.2S87S87-A89 PolarHBondContact O-N 2.85Å; S87-A89 VanDerWaalsContact O-N 3.1Å; S87-A89 PolarHBondContact OG-N 3.15Å
90G92.6Very high96.7Very high26 Ų2656.5 Ų56.527%0.26830%0.297SS..SBendtrans-80.9139.7179.500000113P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.34Å; S87-G90 PolarHBondContact O-N 3.25Å; E88-G90 VanDerWaalsContact C-N 3.28Å; G90-H92 PolarHBondContact O-CD2 2.83Å
91S96.7Very high96.7Very high77 Ų7757.2 Ų57.254%0.53830%0.301SS..  trans-84.4131.3167.3-177.30000109.1S12S12-S91 PolarHBondContact O-OG 3.05Å
92H98.1Very high96.8Very high17 Ų1756.2 Ų56.28%0.07930%0.296CS..  trans-131147-174.2-65.2-74.3000110.7V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.49Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 2.81Å; S12-H92 PolarHBondContact OG-N 3.2Å; S12-H92 PolarHBondContact OG-O 2.82Å; L77-H92 HydrophobicContact CD2-CB 4.33Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.19Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 2.82Å; G90-H92 PolarHBondContact O-CD2 2.83Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.45Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.12Å; H92-D118 WeakPolarHBondContact CA-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.09Å; H92-D118 IonicContact CG-OD1 3.65Å; H92-D118 IonicContact CG-OD2 2.66Å; H92-D118 IonicContact ND1-OD1 2.62Å; H92-D118 IonicContact ND1-OD2 2.71Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å
93T98.6Very high96.8Very high36 Ų3647.5 Ų47.522%0.22127%0.266CS..EExtended strand (participates in β ladder)trans-121.7123.7-176.8-56.50000110.6T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.99Å; S10-T93 CarbonylContact O-C 3.6Å; S10-T93 WeakPolarHBondContact O-CA 3.41Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; T93-Y117 CarbonylContact O-C 3.56Å; T93-Y117 WeakPolarHBondContact O-CA 2.97Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.43Å; T93-D118 PolarHBondContact N-OD1 3.17Å; T93-D118 PolarHBondContact O-N 2.96Å
94L98.8Very high96.6Very high3 Ų351.3 Ų51.32%0.01630%0.297CS..EExtended strand (participates in β ladder)trans-107128.5169.6177.162000108.6S10 D73 L77 L80 Y115 Y117S10-L94 PolarHBondContact N-O 3.25Å; S10-L94 PolarHBondContact O-N 2.9Å; D73-L94 HydrophobicContact CB-CD2 4.29Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L80-L94 HydrophobicContact CD1-CD1 3.72Å; L80-L94 HydrophobicContact CD1-CD2 4.18Å; L80-L94 HydrophobicContact CD1-CG 4.39Å; L94-Y115 HydrophobicContact CD1-CD1 4.03Å; L94-Y117 HydrophobicContact CB-CD2 4.48Å
95Q98.8Very high96.4Very high77 Ų7752.7 Ų52.736%0.3631%0.309SS..EExtended strand (participates in β ladder)trans-122.7145176.8-60.2-179-83.100110H8 T9 T93 Y115 A116H8-Q95 CarbonylContact O-C 3.6Å; H8-Q95 VanDerWaalsContact O-CA 3.24Å; H8-Q95 WeakPolarHBondContact O-CA 3.29Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; Q95-Y115 CarbonylContact O-C 3.56Å; Q95-Y115 VanDerWaalsContact O-CA 3.29Å; Q95-Y115 WeakPolarHBondContact O-CA 3.22Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 3.16Å; Q95-A116 PolarHBondContact O-N 3.22Å
96N98.6Very high96.3Very high5 Ų546.3 Ų46.33%0.02728%0.279CS..EExtended strand (participates in β ladder)trans-135.8125.7172.9162-122.2000109.6F7 H8 D113 Q114 Y115F7-N96 CarbonylContact C-O 3.6Å; F7-N96 WeakPolarHBondContact CA-O 3.38Å; H8-N96 HydrophobicContact CB-CB 4.11Å; H8-N96 PolarHBondContact N-O 3.17Å; H8-N96 PolarHBondContact ND1-OD1 2.78Å; H8-N96 PolarHBondContact O-N 2.92Å; N96-D113 PolarHBondContact ND2-OD1 3.01Å; N96-Q114 CarbonylContact C-O 3.6Å; N96-Q114 VanDerWaalsContact CA-O 3.22Å; N96-Q114 WeakPolarHBondContact CA-O 3.44Å; N96-Q114 PolarHBondContact ND2-O 3.26Å; N96-Y115 HydrophobicContact CB-CD1 3.78Å; N96-Y115 HydrophobicContact CB-CD2 4.46Å; N96-Y115 HydrophobicContact CB-CE1 3.61Å; N96-Y115 HydrophobicContact CB-CE2 4.27Å; N96-Y115 HydrophobicContact CB-CG 4.22Å; N96-Y115 WeakPolarHBondContact ND2-CE2 3.47Å
97M98.6Very high96.3Very high29 Ų2951.4 Ų51.414%0.14330%0.295CS..EExtended strand (participates in β ladder)trans-113.2125.2171.9-175.1-77.1-66.400108.4R5 Y6 F7 Y112 D113 Q114R5-M97 HydrophobicContact CG-SD 4.43Å; Y6-M97 WeakPolarHBondContact O-CA 3.18Å; F7-M97 HydrophobicContact CD1-CB 3.91Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.01Å; F7-M97 HydrophobicContact CE1-CG 3.29Å; F7-M97 HydrophobicContact CG-CG 4.37Å; F7-M97 HydrophobicContact CZ-CG 3.8Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.28Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.28Å; M97-Q114 HydrophobicContact CE-CB 4.39Å; M97-Q114 HydrophobicContact CE-CG 4.14Å; M97-Q114 PolarHBondContact N-O 2.81Å; M97-Q114 PolarHBondContact O-N 2.84Å
98Y98.6Very high96.5Very high39 Ų3950 Ų5015%0.15328%0.281CS..EExtended strand (participates in β ladder)trans-142.7158.8176.971.9-75.6000110.4Y6 H8 Y112 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CE1 4.46Å; Y6-Y98 AromaticContact CD2-CE2 3.86Å; Y6-Y98 HydrophobicContact CD2-CE2 3.86Å; Y6-Y98 AromaticContact CD2-CZ 3.8Å; Y6-Y98 HydrophobicContact CG-CE1 4.1Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.82Å; Y6-Y98 PolarHBondContact O-N 2.8Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å; H8-Y98 AromaticContact CE1-CE1 3.16Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.13Å; H8-Y98 AromaticContact CE1-CZ 3.73Å; H8-Y98 AromaticContact ND1-CE1 3.56Å; H8-Y98 AromaticContact NE2-CE1 3.64Å; Y98-Y112 WeakPolarHBondContact CA-O 3.4Å; Y98-Y112 WeakPolarHBondContact CB-O 3.26Å; Y98-Y158 AromaticContact CD2-CE1 3.97Å; Y98-Y158 HydrophobicContact CD2-CE1 3.97Å; Y98-Y158 HydrophobicContact CE2-CE1 4.05Å
99G98.6Very high96.9Very high0 Ų047.9 Ų47.90%027%0.274CS..EExtended strand (participates in β ladder)trans157.6-173.4-177.100000113.7M4 Y112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-Y112 PolarHBondContact N-O 3.11Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.33Å; G99-L159 WeakPolarHBondContact O-CD2 3.33Å
100C98.7Very high97.2Very high0 Ų047.4 Ų47.40%026%0.255CS..EExtended strand (participates in β ladder)trans-140.5148-178.654.70000111.9S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.22Å; M4-C100 PolarHBondContact N-O 2.88Å; M4-C100 PolarHBondContact O-N 3.4Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.6Å; C100-R110 VanDerWaalsContact CA-O 3.26Å; C100-R110 WeakPolarHBondContact CA-O 3.49Å; C100-C163 HydrophobicContact CB-CB 3.98Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.14Å; C100-C163 VanDerWaalsContact N-SG 3.35Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 2.9Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.14Å
101D98.6Very high97.5Very high22 Ų2246.5 Ų46.512%0.11825%0.245CC..EExtended strand (participates in β ladder)trans-103.9140.8166.3-61.4-29.7000109.2H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.55Å; H2-D101 WeakPolarHBondContact O-CA 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å; R5-D101 IonicContact CZ-OD1 3Å; R5-D101 IonicContact NH1-OD1 3.55Å; R5-D101 IonicContact NH2-OD1 3.73Å; R5-D101 PolarHBondContact NH2-OD1 2.81Å; R5-D101 IonicContact NH2-OD2 3.82Å; R5-D101 PolarHBondContact NH2-OD2 3.39Å; D101-L109 HydrophobicContact CB-CB 4.29Å; D101-L109 WeakPolarHBondContact O-CB 3.37Å; D101-L109 PolarHBondContact O-N 2.91Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 3.18Å; D101-R110 PolarHBondContact O-N 3.46Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.24Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.34Å; D101-Y112 PolarHBondContact OD2-OH 2.67Å
102V98.3Very high97.6Very high3 Ų344.4 Ų44.42%0.01823%0.226CC..EExtended strand (participates in β ladder)trans-117.8140.7173.6-630000112S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.6Å; S1-V102 WeakPolarHBondContact CA-O 3.46Å; S1-V102 VanDerWaalsContact CB-O 3.26Å; S1-V102 WeakPolarHBondContact CB-O 3.16Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.86Å; H2-V102 PolarHBondContact O-N 3.29Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.31Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.23Å
103G97Very high97.6Very high9 Ų944 Ų449%0.09322%0.224CC..  trans-70.4173.7174.600000112.9D105 G106 R107G103-D105 PolarHBondContact O-N 2.87Å; G103-G106 WeakPolarHBondContact O-CA 3.2Å; G103-G106 PolarHBondContact O-N 2.89Å; G103-R107 PolarHBondContact N-O 3.03Å
104P94.1Very high97.6Very high131 Ų13145.9 Ų45.985%0.85123%0.231SC*.THydrogen-bonded Turntrans-59.9-24.9173.6-22.133.6000114G106P104-G106 PolarHBondContact O-N 2.99Å
105D93.9Very high97.6Very high95 Ų9547.7 Ų47.751%0.50824%0.238SC..THydrogen-bonded Turntrans-81.23.7173.670.3-18.3000112.9G103 R107G103-D105 PolarHBondContact O-N 2.87Å; D105-R107 PolarHBondContact O-N 3.35Å; D105-R107 PolarHBondContact OD1-N 3.12Å; D105-R107 VanDerWaalsContact OD1-N 3.14Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 WeakPolarHBondContact OD2-CG 3.35Å; D105-R107 IonicContact OD2-CZ 2.89Å; D105-R107 IonicContact OD2-NE 3.76Å; D105-R107 IonicContact OD2-NH1 3.63Å; D105-R107 PolarHBondContact OD2-NH1 3.23Å
106G92.9Very high97.6Very high17 Ų1744.9 Ų44.918%0.17523%0.227CC..SBendtrans73.52.5-179.700000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.2Å; G103-G106 PolarHBondContact O-N 2.89Å; P104-G106 PolarHBondContact O-N 2.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.39Å; G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.73Å; G106-R168 PolarHBondContact O-NH2 3.38Å
107R96.6Very high97.6Very high168 Ų16845.1 Ų45.163%0.63423%0.228SC*.SBendtrans-81.3156.4178.9-64.6-171.4178125-10.3111.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.31Å; G103-R107 PolarHBondContact N-O 3.03Å; D105-R107 PolarHBondContact O-N 3.35Å; D105-R107 PolarHBondContact OD1-N 3.12Å; D105-R107 VanDerWaalsContact OD1-N 3.14Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 WeakPolarHBondContact OD2-CG 3.35Å; D105-R107 IonicContact OD2-CZ 2.89Å; D105-R107 IonicContact OD2-NE 3.76Å; D105-R107 IonicContact OD2-NH1 3.63Å; D105-R107 PolarHBondContact OD2-NH1 3.23Å; R107-L109 PolarHBondContact O-N 3.21Å
108L98.1Very high97.6Very high50 Ų5046.7 Ų46.726%0.26224%0.237SC..EExtended strand (participates in β ladder)trans-54.7123173.1-175.967.9000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3Å; L108-L129 HydrophobicContact CD2-CD1 3.97Å; L108-E160 HydrophobicContact CD2-CB 4.39Å; L108-E160 HydrophobicContact CD2-CG 3.61Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 4.03Å
109L97.9Very high97.6Very high119 Ų11947.7 Ų47.762%0.62326%0.259SS*.EExtended strand (participates in β ladder)trans-96.2-40.3170.8179.763.1000110.3D101 R107D101-L109 HydrophobicContact CB-CB 4.29Å; D101-L109 WeakPolarHBondContact O-CB 3.37Å; D101-L109 PolarHBondContact O-N 2.91Å; R107-L109 PolarHBondContact O-N 3.21Å
110R98Very high97.6Very high73 Ų7355.3 Ų55.328%0.27529%0.292SS..EExtended strand (participates in β ladder)trans-159.5138-178.8-176.4171-178.8103.4-2.2111.9C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.6Å; C100-R110 VanDerWaalsContact CA-O 3.26Å; C100-R110 WeakPolarHBondContact CA-O 3.49Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 3.18Å; D101-R110 PolarHBondContact O-N 3.46Å; L108-R110 WeakPolarHBondContact CD1-O 3Å; R110-Y112 HydrophobicContact CB-CE2 4.19Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.2Å; R110-Y112 HydrophobicContact CG-CD2 4.32Å; R110-Y112 HydrophobicContact CG-CE1 4.16Å; R110-Y112 HydrophobicContact CG-CE2 3.79Å; R110-E127 IonicContact CZ-OE1 3.94Å; R110-E127 IonicContact NH1-OE1 3.97Å; R110-E127 PolarHBondContact NH1-OE1 2.83Å; R110-E127 IonicContact NH1-OE2 3.56Å; R110-E127 PolarHBondContact NH1-OE2 3.13Å; R110-E127 IonicContact NH2-OE1 3.56Å; R110-E127 PolarHBondContact NH2-OE1 2.64Å
111G98.5Very high97.6Very high6 Ų661.7 Ų61.76%0.06233%0.327CS..EExtended strand (participates in β ladder)trans-104.5154.3168.100000111.9
112Y98.6Very high97.6Very high34 Ų3461.1 Ų61.113%0.13332%0.323CS..EExtended strand (participates in β ladder)trans-136.2138.7179-55.5-97.3000110.3R5 M97 Y98 G99 D101 R110R5-Y112 PolarHBondContact NH2-OH 3.22Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.28Å; Y98-Y112 WeakPolarHBondContact CA-O 3.4Å; Y98-Y112 WeakPolarHBondContact CB-O 3.26Å; G99-Y112 PolarHBondContact N-O 3.11Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.33Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.24Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.34Å; D101-Y112 PolarHBondContact OD2-OH 2.67Å; R110-Y112 HydrophobicContact CB-CE2 4.19Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.2Å; R110-Y112 HydrophobicContact CG-CD2 4.32Å; R110-Y112 HydrophobicContact CG-CE1 4.16Å; R110-Y112 HydrophobicContact CG-CE2 3.79Å
113D98.7Very high97.6Very high7 Ų761.1 Ų61.14%0.03732%0.322CS..EExtended strand (participates in β ladder)trans-149.7114.4159.5-179.261.3000107.9N96 M97 Y115 L125 L155N96-D113 PolarHBondContact ND2-OD1 3.01Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.28Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.49Å; D113-L125 HydrophobicContact CB-CB 4.07Å; D113-L125 HydrophobicContact CB-CD2 4.33Å; D113-L125 PolarHBondContact O-N 3.13Å; D113-L155 HydrophobicContact CB-CD1 4.31Å
114Q98.7Very high97.7Very high77 Ų7761.8 Ų61.836%0.3633%0.328SS..EExtended strand (participates in β ladder)trans-137.6134-170.6-60.9-178.3-11.700109.6N96 M97 A124N96-Q114 CarbonylContact C-O 3.6Å; N96-Q114 VanDerWaalsContact CA-O 3.22Å; N96-Q114 WeakPolarHBondContact CA-O 3.44Å; N96-Q114 PolarHBondContact ND2-O 3.26Å; M97-Q114 HydrophobicContact CE-CB 4.39Å; M97-Q114 HydrophobicContact CE-CG 4.14Å; M97-Q114 PolarHBondContact N-O 2.81Å; M97-Q114 PolarHBondContact O-N 2.84Å; Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.96Å
115Y98.8Very high97.9Very high41 Ų4156.1 Ų56.116%0.16129%0.29CS..EExtended strand (participates in β ladder)trans-118139.4177.5-75.8-104000110.6L94 Q95 N96 D113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.03Å; Q95-Y115 CarbonylContact O-C 3.56Å; Q95-Y115 VanDerWaalsContact O-CA 3.29Å; Q95-Y115 WeakPolarHBondContact O-CA 3.22Å; N96-Y115 HydrophobicContact CB-CD1 3.78Å; N96-Y115 HydrophobicContact CB-CD2 4.46Å; N96-Y115 HydrophobicContact CB-CE1 3.61Å; N96-Y115 HydrophobicContact CB-CE2 4.27Å; N96-Y115 HydrophobicContact CB-CG 4.22Å; N96-Y115 WeakPolarHBondContact ND2-CE2 3.47Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.49Å; Y115-Y122 WeakPolarHBondContact O-CB 3.39Å; Y115-Y122 PolarHBondContact O-N 3.33Å; Y115-I123 HydrophobicContact CD2-CG2 4.33Å; Y115-I123 HydrophobicContact CG-CG2 4.43Å; Y115-I123 PolarHBondContact N-O 3.13Å; Y115-I123 PolarHBondContact O-N 3.12Å; Y115-W146 AromaticContact CD2-CH2 3.93Å; Y115-W146 HydrophobicContact CD2-CH2 3.93Å; Y115-W146 HydrophobicContact CD2-CZ3 4.37Å; Y115-W146 AromaticContact CE2-CH2 3.6Å; Y115-W146 HydrophobicContact CE2-CH2 3.6Å; Y115-W146 HydrophobicContact CE2-CZ3 4.24Å; Y115-W146 AromaticContact CZ-CH2 4Å
116A98.8Very high98.2Very high17 Ų1753.6 Ų53.614%0.1428%0.277CS..EExtended strand (participates in β ladder)trans-127.1144.5171.800000110.4Q95 K120Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 3.16Å; Q95-A116 PolarHBondContact O-N 3.22Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å
117Y98.8Very high98.4Very high10 Ų1059.5 Ų59.54%0.03930%0.3CS..EExtended strand (participates in β ladder)trans-127.2127.1177.5-174.1-123.6000110.1L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 3.97Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.34Å; L80-Y117 HydrophobicContact CB-CE1 3.93Å; L80-Y117 HydrophobicContact CB-CE2 3.94Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 3.88Å; L80-Y117 HydrophobicContact CD1-CG 3.98Å; L80-Y117 HydrophobicContact CG-CD2 4.48Å; Y84-Y117 AromaticContact CD2-CD1 3.79Å; Y84-Y117 HydrophobicContact CD2-CD1 3.79Å; Y84-Y117 AromaticContact CD2-CE1 3.59Å; Y84-Y117 HydrophobicContact CD2-CE1 3.59Å; Y84-Y117 AromaticContact CE2-CD1 3.6Å; Y84-Y117 HydrophobicContact CE2-CD1 3.6Å; Y84-Y117 AromaticContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Q86-Y117 PolarHBondContact OE1-OH 2.93Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.45Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.12Å; T93-Y117 CarbonylContact O-C 3.56Å; T93-Y117 WeakPolarHBondContact O-CA 2.97Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.43Å; L94-Y117 HydrophobicContact CB-CD2 4.48Å; Y117-G119 PolarHBondContact O-N 3.34Å; Y117-K120 PolarHBondContact N-O 3.03Å; Y117-K120 PolarHBondContact O-N 2.93Å
118D98.2Very high98.4Very high63 Ų6355.6 Ų55.634%0.33729%0.291SS..THydrogen-bonded Turntrans5039.5-174.1-67.1-22.3000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.44Å; H92-D118 WeakPolarHBondContact CA-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.09Å; H92-D118 IonicContact CG-OD1 3.65Å; H92-D118 IonicContact CG-OD2 2.66Å; H92-D118 IonicContact ND1-OD1 2.62Å; H92-D118 IonicContact ND1-OD2 2.71Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å; T93-D118 PolarHBondContact N-OD1 3.17Å; T93-D118 PolarHBondContact O-N 2.96Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.26Å
119G97.5Very high98.4Very high60 Ų6053.7 Ų53.762%0.61928%0.281SS*.THydrogen-bonded Turntrans76.69.9177.700000115Y117Y117-G119 PolarHBondContact O-N 3.34Å
120K98.5Very high98.4Very high160 Ų16051.1 Ų51.170%0.69627%0.273SS*.EExtended strand (participates in β ladder)trans-114.9147.1175.2-63.4178.3-178.7177.30110.4A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å; Y117-K120 PolarHBondContact N-O 3.03Å; Y117-K120 PolarHBondContact O-N 2.93Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.26Å; K120-Y122 PolarHBondContact O-N 3.04Å
121D98.7Very high98.5Very high134 Ų13449.4 Ų49.472%0.71727%0.272SS*.EExtended strand (participates in β ladder)trans-54.3137.6173.4-63-19.1000110.3A135D121-A135 HydrophobicContact CB-CB 4.17Å; D121-A135 WeakPolarHBondContact O-CB 3.43Å
122Y98.8Very high98.5Very high9 Ų949.6 Ų49.64%0.03527%0.271CS..EExtended strand (participates in β ladder)trans-115.4-66.2178.4-179.2-110.5000110.3L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.87Å; L80-Y122 HydrophobicContact CD2-CE2 3.5Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.5Å; Y84-Y122 HydrophobicContact CE2-CD2 4.29Å; Y84-Y122 AromaticContact CE2-CE2 3.95Å; Y84-Y122 HydrophobicContact CE2-CE2 3.95Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.37Å; Y115-Y122 WeakPolarHBondContact O-CB 3.39Å; Y115-Y122 PolarHBondContact O-N 3.33Å; K120-Y122 PolarHBondContact O-N 3.04Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 3.39Å; Y122-A138 PolarHBondContact OH-O 3.21Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.49Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.49Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.87Å
123I98.8Very high98.5Very high3 Ų351.6 Ų51.62%0.01529%0.287CS..EExtended strand (participates in β ladder)trans-148.1143.6177.7-163.8173.2000110.3Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.33Å; Y115-I123 HydrophobicContact CG-CG2 4.43Å; Y115-I123 PolarHBondContact N-O 3.13Å; Y115-I123 PolarHBondContact O-N 3.12Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.35Å; I123-W132 HydrophobicContact CD1-CE3 4.12Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4Å; I123-T133 WeakPolarHBondContact CA-O 3.28Å; I123-T142 HydrophobicContact CD1-CG2 4.06Å; I123-T142 HydrophobicContact CG2-CG2 4.5Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.47Å; I123-W146 HydrophobicContact CG2-CH2 4.24Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å
124A98.8Very high98.5Very high24 Ų2452.4 Ų52.420%0.19830%0.295CS..EExtended strand (participates in β ladder)trans-136.5139.3179.300000111.7Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.96Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; A124-T133 PolarHBondContact N-O 2.82Å; A124-T133 PolarHBondContact O-N 3.19Å
125L98.8Very high98.5Very high11 Ų1151.6 Ų51.66%0.05830%0.301CS..EExtended strand (participates in β ladder)trans-70131169-174.467.2000109.2D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 4.07Å; D113-L125 HydrophobicContact CB-CD2 4.33Å; D113-L125 PolarHBondContact O-N 3.13Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 4.07Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.72Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.31Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; L125-A152 HydrophobicContact CD1-CB 4.01Å; L125-L155 HydrophobicContact CD2-CB 4.32Å; L125-L159 HydrophobicContact CD2-CD1 3.83Å
126N98.7Very high98.4Very high43 Ų4352.3 Ų52.323%0.2331%0.308CS..  trans-76.9164.9179.2-67.1-28.5000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.74Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 3.02Å; N126-S131 VanDerWaalsContact CB-O 3.31Å; N126-S131 WeakPolarHBondContact CB-O 3.18Å; N126-S131 WeakPolarHBondContact CB-OG 3.3Å; N126-S131 PolarHBondContact N-O 2.96Å; N126-S131 PolarHBondContact ND2-O 3.19Å; N126-S131 PolarHBondContact ND2-OG 3.01Å; N126-W132 PolarHBondContact ND2-N 3.27Å; N126-T133 PolarHBondContact ND2-OG1 3.41Å; N126-T133 WeakPolarHBondContact OD1-CB 3.28Å; N126-T133 PolarHBondContact OD1-OG1 2.91Å
127E97.8Very high98.4Very high141 Ų14156.7 Ų56.766%0.65933%0.333SS*.THydrogen-bonded Turntrans-62.7-22-176.2-39.7-165.2157.500113.4R110 L129R110-E127 IonicContact CZ-OE1 3.94Å; R110-E127 IonicContact NH1-OE1 3.97Å; R110-E127 PolarHBondContact NH1-OE1 2.83Å; R110-E127 IonicContact NH1-OE2 3.56Å; R110-E127 PolarHBondContact NH1-OE2 3.13Å; R110-E127 IonicContact NH2-OE1 3.56Å; R110-E127 PolarHBondContact NH2-OE1 2.64Å; E127-L129 PolarHBondContact O-N 3.44Å
128D97.9Very high98.4Very high85 Ų8556.7 Ų56.746%0.45534%0.335SS..THydrogen-bonded Turntrans-73.8-5.2175.56818.8000113.6N126 S130 S131N126-D128 PolarHBondContact O-N 2.74Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 2.84Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact OD1-N 3.48Å; D128-S130 PolarHBondContact OD1-OG 3.39Å; D128-S130 PolarHBondContact OD2-OG 3.46Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.37Å; D128-S131 PolarHBondContact OD1-OG 2.62Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 PolarHBondContact OD2-OG 2.8Å
129L98.2Very high98.4Very high11 Ų1153.7 Ų53.76%0.05832%0.319CS..SBendtrans52.231.8-177.9-52.8-178.1000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 3.97Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 3.02Å; E127-L129 PolarHBondContact O-N 3.44Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.94Å; L129-R156 HydrophobicContact CD1-CG 4.13Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 4.37Å
130S97.8Very high98.4Very high65 Ų6554.4 Ų54.446%0.45531%0.306SS..SBendtrans-143.3-25.6-176.365.80000113.7D128D128-S130 PolarHBondContact O-N 2.84Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact OD1-N 3.48Å; D128-S130 PolarHBondContact OD1-OG 3.39Å; D128-S130 PolarHBondContact OD2-OG 3.46Å
131S98.2Very high98.4Very high37 Ų3749.9 Ų49.926%0.25929%0.289SS..  trans-117163179.768.40000112N126 D128N126-S131 VanDerWaalsContact CB-O 3.31Å; N126-S131 WeakPolarHBondContact CB-O 3.18Å; N126-S131 WeakPolarHBondContact CB-OG 3.3Å; N126-S131 PolarHBondContact N-O 2.96Å; N126-S131 PolarHBondContact ND2-O 3.19Å; N126-S131 PolarHBondContact ND2-OG 3.01Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.37Å; D128-S131 PolarHBondContact OD1-OG 2.62Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 PolarHBondContact OD2-OG 2.8Å
132W98.8Very high98.4Very high9 Ų944.2 Ų44.23%0.03426%0.26CS..EExtended strand (participates in β ladder)trans-121.7146.6-175.7-62.592.7000111.2I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.35Å; I123-W132 HydrophobicContact CD1-CE3 4.12Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; L125-W132 HydrophobicContact CB-CE3 4.07Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.72Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.31Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; N126-W132 PolarHBondContact ND2-N 3.27Å; W132-Q143 HydrophobicContact CB-CG 4.1Å; W132-Q143 PolarHBondContact O-NE2 3.37Å; W132-Q143 VanDerWaalsContact O-NE2 3.12Å; W132-W146 HydrophobicContact CD2-CE3 4.05Å; W132-W146 AromaticContact CE2-CE3 3.84Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CZ3 4.04Å; W132-W146 AromaticContact CH2-CE3 3.32Å; W132-W146 HydrophobicContact CH2-CE3 3.32Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.41Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.02Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 AromaticContact CZ3-CZ3 3.37Å; W132-W146 HydrophobicContact CZ3-CZ3 3.37Å; W132-E151 HydrophobicContact CZ2-CB 4.37Å; W132-A152 HydrophobicContact CZ2-CB 4.32Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.7Å
133T98.7Very high98.4Very high77 Ų7745.7 Ų45.747%0.47227%0.267SS..EExtended strand (participates in β ladder)trans-108.7115.1166.5-66.60000109I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.28Å; A124-T133 PolarHBondContact N-O 2.82Å; A124-T133 PolarHBondContact O-N 3.19Å; N126-T133 PolarHBondContact ND2-OG1 3.41Å; N126-T133 WeakPolarHBondContact OD1-CB 3.28Å; N126-T133 PolarHBondContact OD1-OG1 2.91Å
134A98.7Very high98.4Very high23 Ų2353.2 Ų53.219%0.1930%0.295CS..EExtended strand (participates in β ladder)trans-92.8133.9173.400000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.96Å; A134-Q143 HydrophobicContact CB-CB 4.31Å
135A98.6Very high98.4Very high61 Ų6157.9 Ų57.950%0.50431%0.31SS..SBendtrans-78-31-176.500000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.17Å; D121-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 3.39Å
136D98.3Very high98.3Very high56 Ų5660 Ų6030%0.29932%0.318SS..SBendtrans-149.5-178-178.568.523.7000113.1Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.34Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.25Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 3.34Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.84Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 2.87Å; D136-A139 PolarHBondContact O-N 3.45Å; D136-A139 PolarHBondContact OD1-N 3.42Å; D136-Q140 WeakPolarHBondContact O-CG 3.44Å; D136-Q140 PolarHBondContact O-N 2.93Å
137T98Very high98.3Very high109 Ų10962.1 Ų62.167%0.66933%0.327SS*.Hα-helixtrans-62.9-30.9-179-48.20000113.2
138A97.8Very high98.4Very high10 Ų1059.6 Ų59.68%0.08333%0.329CS..Hα-helixtrans-72-43.6176.700000110.3Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 PolarHBondContact OH-O 3.21Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.84Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.96Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.32Å; A138-I141 PolarHBondContact O-N 2.88Å
139A98.6Very high98.4Very high0 Ų058 Ų580%033%0.328CS..Hα-helixtrans-61.1-32.8174.300000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.49Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.49Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 3.45Å; D136-A139 PolarHBondContact OD1-N 3.42Å; A139-I141 PolarHBondContact O-N 3.28Å; A139-T142 WeakPolarHBondContact O-CB 3.05Å; A139-T142 PolarHBondContact O-N 3.43Å; A139-Q143 PolarHBondContact O-N 2.84Å
140Q98.8Very high98.4Very high74 Ų7464.7 Ų64.735%0.34635%0.353SS..Hα-helixtrans-60.2-26.8173.5-73.4176.73.100113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.96Å; D136-Q140 WeakPolarHBondContact O-CG 3.44Å; D136-Q140 PolarHBondContact O-N 2.93Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.96Å; Q140-R144 WeakPolarHBondContact O-CG 3.32Å; Q140-R144 PolarHBondContact O-N 2.88Å; Q140-R144 VanDerWaalsContact O-N 3.15Å
141I98.4Very high98.4Very high65 Ų6564.6 Ų64.633%0.33335%0.345SS..Hα-helixtrans-67.7-44.4174.1-55.4170.6000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.3Å; Y83-I141 HydrophobicContact CD2-CD1 4.47Å; Y83-I141 HydrophobicContact CE1-CD1 4.43Å; Y83-I141 HydrophobicContact CE1-CG2 4.09Å; Y83-I141 HydrophobicContact CE2-CB 4.02Å; Y83-I141 HydrophobicContact CE2-CG2 3.97Å; Y83-I141 HydrophobicContact CG-CD1 4.33Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.43Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.32Å; A138-I141 PolarHBondContact O-N 2.88Å; A139-I141 PolarHBondContact O-N 3.28Å; I141-K145 WeakPolarHBondContact O-CG 3.42Å; I141-K145 PolarHBondContact O-N 3.27Å
142T98.4Very high98.4Very high16 Ų1663.1 Ų63.110%0.09834%0.335CS..Hα-helixtrans-64.1-46.3174.5-69.40000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.87Å; I123-T142 HydrophobicContact CD1-CG2 4.06Å; I123-T142 HydrophobicContact CG2-CG2 4.5Å; A139-T142 WeakPolarHBondContact O-CB 3.05Å; A139-T142 PolarHBondContact O-N 3.43Å; T142-R144 PolarHBondContact O-N 3.47Å; T142-K145 WeakPolarHBondContact O-CB 3.07Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.08Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 HydrophobicContact CG2-CE3 4.13Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.37Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 2.97Å
143Q98.7Very high98.3Very high39 Ų3966.3 Ų66.318%0.18235%0.35CS..Hα-helixtrans-50.9-54.2178.3175.1173.822.500111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.1Å; W132-Q143 PolarHBondContact O-NE2 3.37Å; W132-Q143 VanDerWaalsContact O-NE2 3.12Å; A134-Q143 HydrophobicContact CB-CB 4.31Å; A139-Q143 PolarHBondContact O-N 2.84Å; Q143-K145 VanDerWaalsContact C-N 3.26Å; Q143-K145 PolarHBondContact O-N 2.98Å; Q143-W146 PolarHBondContact O-N 3.46Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.36Å; Q143-E147 PolarHBondContact NE2-OE1 3.07Å; Q143-E147 WeakPolarHBondContact O-CB 3.13Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 3.04Å
144R98.7Very high98.3Very high162 Ų16268.9 Ų68.961%0.61136%0.357SS*.Hα-helixtrans-60.7-36.2-178.9-68.3171.3-169.1161.67.6112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.32Å; Q140-R144 PolarHBondContact O-N 2.88Å; Q140-R144 VanDerWaalsContact O-N 3.15Å; T142-R144 PolarHBondContact O-N 3.47Å; R144-A148 VanDerWaalsContact O-CB 3.29Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 2.9Å; R144-A148 VanDerWaalsContact O-N 3.08Å
145K98.2Very high98.2Very high121 Ų12169.8 Ų69.853%0.52636%0.359SS..Hα-helixtrans-66.9-46.2176.5-73.8177.3173.5-174.30111.2Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.32Å; I141-K145 WeakPolarHBondContact O-CG 3.42Å; I141-K145 PolarHBondContact O-N 3.27Å; T142-K145 WeakPolarHBondContact O-CB 3.07Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.08Å; Q143-K145 VanDerWaalsContact C-N 3.26Å; Q143-K145 PolarHBondContact O-N 2.98Å; K145-A148 PolarHBondContact O-N 2.86Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 2.87Å
146W98.4Very high98.2Very high55 Ų5571.1 Ų71.121%0.20835%0.35CS..Hα-helixtrans-69.4-37-178.7-73.54.2000112.6Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.93Å; Y115-W146 HydrophobicContact CD2-CH2 3.93Å; Y115-W146 HydrophobicContact CD2-CZ3 4.37Å; Y115-W146 AromaticContact CE2-CH2 3.6Å; Y115-W146 HydrophobicContact CE2-CH2 3.6Å; Y115-W146 HydrophobicContact CE2-CZ3 4.24Å; Y115-W146 AromaticContact CZ-CH2 4Å; I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.47Å; I123-W146 HydrophobicContact CG2-CH2 4.24Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 4.05Å; W132-W146 AromaticContact CE2-CE3 3.84Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CZ3 4.04Å; W132-W146 AromaticContact CH2-CE3 3.32Å; W132-W146 HydrophobicContact CH2-CE3 3.32Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.41Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.02Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 AromaticContact CZ3-CZ3 3.37Å; W132-W146 HydrophobicContact CZ3-CZ3 3.37Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 HydrophobicContact CG2-CE3 4.13Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.37Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 2.97Å; Q143-W146 PolarHBondContact O-N 3.46Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.08Å; W146-R150 PolarHBondContact O-N 3.06Å; W146-E151 HydrophobicContact CB-CB 4.03Å; W146-E151 HydrophobicContact CB-CG 3.83Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.26Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 3Å
147E98.5Very high98.2Very high89 Ų8971.5 Ų71.542%0.41636%0.362SS..Hα-helixtrans-63.8-45.8171.9-72.8170.7175.300111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.36Å; Q143-E147 PolarHBondContact NE2-OE1 3.07Å; Q143-E147 WeakPolarHBondContact O-CB 3.13Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 3.04Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.35Å; E147-R150 PolarHBondContact O-N 3.41Å; E147-R150 VanDerWaalsContact O-N 3.12Å
148A98.4Very high98.2Very high87 Ų8769 Ų6972%0.71934%0.341SS*.Hα-helixtrans-63.8-34.5176.800000112.9R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.29Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 2.9Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 2.86Å; A148-R150 VanDerWaalsContact C-N 3.32Å
149A98.1Very high98.2Very high52 Ų5268.7 Ų68.743%0.4334%0.337SS..Hα-helixtrans-84-4.5176.200000113.7K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 2.87Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.08Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.35Å; A149-E151 HydrophobicContact CB-CG 3.99Å; A149-E151 PolarHBondContact O-N 3.45Å
150R97.8Very high98.2Very high152 Ų15273.8 Ų73.857%0.57436%0.361SS*.THydrogen-bonded Turntrans55.736.7-177.1-55.5172.970.7-171-0.3112.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.06Å; E147-R150 PolarHBondContact O-N 3.41Å; E147-R150 VanDerWaalsContact O-N 3.12Å; A148-R150 VanDerWaalsContact C-N 3.32Å; R150-A152 PolarHBondContact O-N 3.39Å; R150-E153 HydrophobicContact CB-CG 4.36Å; R150-E153 VanDerWaalsContact CZ-CD 3.47Å; R150-E153 IonicContact CZ-OE1 3.23Å; R150-E153 IonicContact CZ-OE2 3.55Å; R150-E153 IonicContact NE-OE1 2.83Å; R150-E153 PolarHBondContact NE-OE1 3.12Å; R150-E153 IonicContact NE-OE2 3.39Å; R150-E153 PolarHBondContact NE-OE2 2.79Å; R150-E153 IonicContact NH1-OE2 3.9Å; R150-E153 IonicContact NH2-OE1 3.99Å; R150-E153 PolarHBondContact NH2-OE1 2.71Å; R150-E153 IonicContact NH2-OE2 3.56Å; R150-E153 PolarHBondContact NH2-OE2 2.66Å; R150-E153 WeakPolarHBondContact O-CB 3.27Å; R150-E153 PolarHBondContact O-N 3.08Å
151E97.9Very high98.2Very high62 Ų6271.4 Ų71.429%0.2936%0.356SS..Hα-helixtrans-57.6-34.6-177.5-65.2-67.9176.900112.7W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.37Å; W146-E151 HydrophobicContact CB-CB 4.03Å; W146-E151 HydrophobicContact CB-CG 3.83Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.26Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 3Å; A149-E151 HydrophobicContact CB-CG 3.99Å; A149-E151 PolarHBondContact O-N 3.45Å; E151-E153 PolarHBondContact O-N 3.39Å; E151-E153 VanDerWaalsContact O-N 3.13Å; E151-Q154 PolarHBondContact O-N 3.23Å; E151-Q154 VanDerWaalsContact O-N 3.13Å; E151-L155 PolarHBondContact O-N 2.83Å; E151-L155 VanDerWaalsContact O-N 3.12Å
152A98.3Very high98.2Very high6 Ų673.3 Ų73.35%0.0536%0.364CS..Hα-helixtrans-58.1-28.717800000112.7L125 W132 R150 R156L125-A152 HydrophobicContact CD1-CB 4.01Å; W132-A152 HydrophobicContact CZ2-CB 4.32Å; R150-A152 PolarHBondContact O-N 3.39Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.15Å
153E98.1Very high98.2Very high76 Ų7672.6 Ų72.636%0.35536%0.359SS..Hα-helixtrans-71.9-37.9179.2-64.9179-16800112.5R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.36Å; R150-E153 VanDerWaalsContact CZ-CD 3.47Å; R150-E153 IonicContact CZ-OE1 3.23Å; R150-E153 IonicContact CZ-OE2 3.55Å; R150-E153 IonicContact NE-OE1 2.83Å; R150-E153 PolarHBondContact NE-OE1 3.12Å; R150-E153 IonicContact NE-OE2 3.39Å; R150-E153 PolarHBondContact NE-OE2 2.79Å; R150-E153 IonicContact NH1-OE2 3.9Å; R150-E153 IonicContact NH2-OE1 3.99Å; R150-E153 PolarHBondContact NH2-OE1 2.71Å; R150-E153 IonicContact NH2-OE2 3.56Å; R150-E153 PolarHBondContact NH2-OE2 2.66Å; R150-E153 WeakPolarHBondContact O-CB 3.27Å; R150-E153 PolarHBondContact O-N 3.08Å; E151-E153 PolarHBondContact O-N 3.39Å; E151-E153 VanDerWaalsContact O-N 3.13Å; E153-A157 WeakPolarHBondContact O-CB 3.48Å; E153-A157 PolarHBondContact O-N 3.27Å
154Q96.9Very high98.2Very high131 Ų13171 Ų7161%0.61235%0.353SS*.Hα-helixtrans-68.5-44.4175.9-61.2-176.129.500110.3E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.23Å; E151-Q154 VanDerWaalsContact O-N 3.13Å; Q154-A157 PolarHBondContact O-N 3.08Å; Q154-Y158 PolarHBondContact O-N 2.87Å
155L97.9Very high98.1Very high43 Ų4369.4 Ų69.423%0.22535%0.352CS..Hα-helixtrans-62.9-43.6176.3-69.1171.7000111.6D113 L125 W132 E151 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.31Å; L125-L155 HydrophobicContact CD2-CB 4.32Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.7Å; E151-L155 PolarHBondContact O-N 2.83Å; E151-L155 VanDerWaalsContact O-N 3.12Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.35Å; L155-Y158 PolarHBondContact O-N 3.36Å; L155-L159 WeakPolarHBondContact O-CB 3.28Å; L155-L159 WeakPolarHBondContact O-CG 3.22Å; L155-L159 PolarHBondContact O-N 3.02Å
156R98.3Very high98.1Very high88 Ų8865.4 Ų65.433%0.33233%0.334SS..Hα-helixtrans-59.1-44.9174.8-176.7175.964.5-164.1-3111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.94Å; L129-R156 HydrophobicContact CD1-CG 4.13Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.15Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.16Å; R156-L159 PolarHBondContact O-N 2.91Å; R156-E160 HydrophobicContact CG-CG 4.03Å; R156-E160 WeakPolarHBondContact CG-OE1 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.35Å; R156-E160 WeakPolarHBondContact O-CG 3.45Å; R156-E160 PolarHBondContact O-N 3.4Å
157A98.4Very high98.1Very high65 Ų6562.8 Ų62.854%0.53732%0.324SS..Hα-helixtrans-59.6-42.1177.700000112.3E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.48Å; E153-A157 PolarHBondContact O-N 3.27Å; Q154-A157 PolarHBondContact O-N 3.08Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.35Å; A157-G161 PolarHBondContact O-N 2.97Å; A157-G161 VanDerWaalsContact O-N 3.07Å
158Y98.1Very high98Very high57 Ų5764.4 Ų64.422%0.22433%0.326CS..Hα-helixtrans-64.4-47.8173.7169.8-98.1000112.2Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.97Å; Y98-Y158 HydrophobicContact CD2-CE1 3.97Å; Y98-Y158 HydrophobicContact CE2-CE1 4.05Å; Q154-Y158 PolarHBondContact O-N 2.87Å; L155-Y158 PolarHBondContact O-N 3.36Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.16Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.95Å; Y158-E162 HydrophobicContact CD2-CB 3.83Å; Y158-E162 HydrophobicContact CE2-CB 4.03Å; Y158-E162 PolarHBondContact O-N 2.94Å; Y158-E162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.84Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 3.34Å
159L98.5Very high98Very high2 Ų265.8 Ų65.81%0.0131%0.313CS..Hα-helixtrans-68.3-37.5-174.7-70.1169000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.33Å; L125-L159 HydrophobicContact CD2-CD1 3.83Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 WeakPolarHBondContact O-CB 3.28Å; L155-L159 WeakPolarHBondContact O-CG 3.22Å; L155-L159 PolarHBondContact O-N 3.02Å; R156-L159 PolarHBondContact O-N 2.91Å; L159-V164 WeakPolarHBondContact O-CG2 3.32Å
160E98.1Very high97.9Very high108 Ų10863.4 Ų63.451%0.50529%0.292SS..Hα-helixtrans-80.4-26.3177.4-69.7177.7169.100113.2L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.39Å; L108-E160 HydrophobicContact CD2-CG 3.61Å; L129-E160 HydrophobicContact CD1-CG 4.37Å; R156-E160 HydrophobicContact CG-CG 4.03Å; R156-E160 WeakPolarHBondContact CG-OE1 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.35Å; R156-E160 WeakPolarHBondContact O-CG 3.45Å; R156-E160 PolarHBondContact O-N 3.4Å
161G98.1Very high97.8Very high24 Ų2456.7 Ų56.725%0.24727%0.268CS..THydrogen-bonded Turntrans-105.5-96.7-178.500000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.97Å; A157-G161 VanDerWaalsContact O-N 3.07Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.95Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 2.96Å; G161-E165 PolarHBondContact O-N 2.96Å
162E97.8Very high97.7Very high105 Ų10559.4 Ų59.449%0.49128%0.281SS..Hα-helixtrans-53.9-40.4-168.8-67.7-172.2-15900113.5Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.83Å; Y158-E162 HydrophobicContact CE2-CB 4.03Å; Y158-E162 PolarHBondContact O-N 2.94Å; Y158-E162 VanDerWaalsContact O-N 3.15Å; E162-V164 VanDerWaalsContact C-N 3.34Å; E162-V164 PolarHBondContact O-N 3.35Å; E162-E165 PolarHBondContact O-N 3.18Å; E162-W166 WeakPolarHBondContact O-CB 3.42Å; E162-W166 PolarHBondContact O-N 3.12Å
163C98.4Very high97.5Very high0 Ų060.8 Ų60.80%029%0.287CS..Hα-helixtrans-59.6-45.5178.7-171.60000111.7M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.34Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; C100-C163 HydrophobicContact CB-CB 3.98Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.14Å; C100-C163 VanDerWaalsContact N-SG 3.35Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 2.9Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.14Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.84Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 3.34Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 3.16Å
164V98.6Very high97.3Very high7 Ų757.2 Ų57.24%0.04227%0.271CS..Hα-helixtrans-67.4-41.1178.8174.70000110.8V102 G106 L108 L159 G161 E162 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; G106-V164 WeakPolarHBondContact O-CG1 3.39Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 4.03Å; L159-V164 WeakPolarHBondContact O-CG2 3.32Å; G161-V164 PolarHBondContact O-N 2.96Å; E162-V164 VanDerWaalsContact C-N 3.34Å; E162-V164 PolarHBondContact O-N 3.35Å; V164-R168 VanDerWaalsContact O-CG 3.28Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 3.08Å
165E98.3Very high97.1Very high128 Ų12855.9 Ų55.960%0.59826%0.263SS*.Hα-helixtrans-62.8-47.3178.1-68.9-178.6173.600111.9G161 E162 R168 R169G161-E165 PolarHBondContact O-N 2.96Å; E162-E165 PolarHBondContact O-N 3.18Å; E165-R168 PolarHBondContact O-N 3.02Å; E165-R169 PolarHBondContact O-N 3.48Å
166W97.9Very high96.6Very high37 Ų3761.2 Ų61.214%0.1429%0.287CS..Hα-helixtrans-64.8-44.3177.3-81.4112000112.3M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.02Å; M4-W166 HydrophobicContact SD-CB 4.32Å; Y58-W166 AromaticContact CD2-CH2 3.69Å; Y58-W166 HydrophobicContact CD2-CH2 3.69Å; Y58-W166 HydrophobicContact CD2-CZ2 4.48Å; Y58-W166 AromaticContact CD2-CZ3 3.86Å; Y58-W166 HydrophobicContact CD2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CE3 4.36Å; Y58-W166 HydrophobicContact CE2-CH2 4.04Å; Y58-W166 AromaticContact CE2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CZ3 3.82Å; E162-W166 WeakPolarHBondContact O-CB 3.42Å; E162-W166 PolarHBondContact O-N 3.12Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.82Å; W166-R169 WeakPolarHBondContact O-CB 3.43Å; W166-R169 PolarHBondContact O-N 3.08Å; W166-R169 VanDerWaalsContact O-N 3.15Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CE3-CD1 4.36Å; W166-Y170 AromaticContact CE3-CE1 3.5Å; W166-Y170 HydrophobicContact CE3-CE1 3.5Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 AromaticContact CZ3-CE1 3.89Å; W166-Y170 HydrophobicContact CZ3-CE1 3.89Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.42Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 3.48Å
167L98.3Very high96Very high0 Ų061 Ų610%030%0.295CS..Hα-helixtrans-59.2-43.7176.6176.351.7000111.4H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.46Å; M4-L167 HydrophobicContact CB-CB 4.14Å; M4-L167 HydrophobicContact CB-CD1 4.06Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.33Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.44Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.23Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.46Å; L167-Y170 PolarHBondContact O-N 3.46Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.43Å; L167-L171 WeakPolarHBondContact O-CG 3.42Å; L167-L171 PolarHBondContact O-N 3.04Å
168R96.8Very high95.3Very high122 Ų12258.9 Ų58.946%0.4628%0.275SS..Hα-helixtrans-61.2-43.1175.4-72.8171.7-179.3-178.22.3112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.73Å; G106-R168 PolarHBondContact O-NH2 3.38Å; V164-R168 VanDerWaalsContact O-CG 3.28Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 3.08Å; E165-R168 PolarHBondContact O-N 3.02Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.82Å; R168-L171 PolarHBondContact O-N 3.1Å; R168-E172 PolarHBondContact O-N 3.27Å
169R96.8Very high94.5Very high117 Ų11760.1 Ų60.144%0.44228%0.283SS..Hα-helixtrans-61.8-46.6176.9178.9172.4174.4155.55.8111.7E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.76Å; E54-R169 VanDerWaalsContact OE1-CZ 3.28Å; E54-R169 IonicContact OE1-NE 2.66Å; E54-R169 PolarHBondContact OE1-NE 2.98Å; E54-R169 IonicContact OE1-NH2 3.21Å; E54-R169 PolarHBondContact OE1-NH2 3.38Å; E54-R169 VanDerWaalsContact OE1-NH2 3.09Å; E54-R169 IonicContact OE2-CZ 3.2Å; E54-R169 VanDerWaalsContact OE2-CZ 3.23Å; E54-R169 IonicContact OE2-NE 3.45Å; E54-R169 IonicContact OE2-NH2 2.86Å; E54-R169 PolarHBondContact OE2-NH2 2.83Å; E165-R169 PolarHBondContact O-N 3.48Å; W166-R169 WeakPolarHBondContact O-CB 3.43Å; W166-R169 PolarHBondContact O-N 3.08Å; W166-R169 VanDerWaalsContact O-N 3.15Å; L167-R169 PolarHBondContact O-N 3.46Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 3.29Å; R169-E172 PolarHBondContact O-N 2.81Å; R169-N173 PolarHBondContact O-N 3.28Å; R169-N173 PolarHBondContact O-OD1 3.27Å
170Y96.9Very high93.2Very high1 Ų169.2 Ų69.20%0.00432%0.317CS..Hα-helixtrans-65.8-35.9178.8-61.3-30.9000112.8M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.68Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.32Å; F32-Y170 AromaticContact CE2-CD2 4Å; F32-Y170 HydrophobicContact CE2-CD2 4Å; F32-Y170 HydrophobicContact CE2-CE1 4.29Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.76Å; F32-Y170 HydrophobicContact CZ-CD2 4.02Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å; W50-Y170 HydrophobicContact CH2-CG 4.37Å; W50-Y170 HydrophobicContact CZ3-CD1 4Å; W50-Y170 AromaticContact CZ3-CG 3.95Å; W50-Y170 HydrophobicContact CZ3-CG 3.95Å; I51-Y170 HydrophobicContact CD1-CD1 3.64Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å; Y58-Y170 HydrophobicContact CE2-CE1 4.4Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CE3-CD1 4.36Å; W166-Y170 AromaticContact CE3-CE1 3.5Å; W166-Y170 HydrophobicContact CE3-CE1 3.5Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 AromaticContact CZ3-CE1 3.89Å; W166-Y170 HydrophobicContact CZ3-CE1 3.89Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.42Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 3.48Å; L167-Y170 PolarHBondContact O-N 3.46Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; Y170-N173 PolarHBondContact O-N 2.88Å; Y170-G174 PolarHBondContact O-N 3.09Å
171L96.3Very high91Very high12 Ų1272.4 Ų72.46%0.06336%0.362CS..Hα-helixtrans-65-36.7173.4-72.2168.7000112.5H2 V27 L167 R168 R169 K175 L178H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.35Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.48Å; V27-L171 HydrophobicContact CG1-CD2 4.04Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.43Å; L167-L171 WeakPolarHBondContact O-CG 3.42Å; L167-L171 PolarHBondContact O-N 3.04Å; R168-L171 PolarHBondContact O-N 3.1Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 3.29Å; L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 WeakPolarHBondContact O-CB 2.78Å; L171-K175 PolarHBondContact O-N 3.02Å; L171-L178 HydrophobicContact CD2-CB 4.45Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å
172E95.3Very high90.6Very high119 Ų11974.8 Ų74.856%0.55637%0.367SS*.Hα-helixtrans-70.6-45.7174.6-17059.9-15100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.27Å; R169-E172 PolarHBondContact O-N 2.81Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.44Å; E172-K175 WeakPolarHBondContact O-CB 3.46Å; E172-K175 PolarHBondContact O-N 3.05Å; E172-K175 IonicContact OE1-NZ 3.98Å
173N94.6Very high90.2Very high35 Ų3573.2 Ų73.219%0.18736%0.361CS..Hα-helixtrans-56.7-45.5175.8-67.5-1.9000111.6W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.19Å; Q53-N173 VanDerWaalsContact NE2-CB 3.3Å; Q53-N173 PolarHBondContact NE2-ND2 3.46Å; Q53-N173 PolarHBondContact NE2-OD1 3.18Å; E54-N173 PolarHBondContact OE1-ND2 3.29Å; R169-N173 PolarHBondContact O-N 3.28Å; R169-N173 PolarHBondContact O-OD1 3.27Å; Y170-N173 PolarHBondContact O-N 2.88Å
174G93.6Very high89.8Confident1 Ų177.3 Ų77.31%0.0138%0.381CS..THydrogen-bonded Turntrans-94.511.8-176.500000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.09Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.44Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.21Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 CarbonylContact O-C 3.52Å; G174-T177 WeakPolarHBondContact O-CA 3.48Å; G174-T177 PolarHBondContact O-N 2.92Å; G174-T177 PolarHBondContact O-OG1 3.31Å; G174-L178 PolarHBondContact O-N 2.85Å
175K91.8Very high89.3Confident102 Ų10281.4 Ų81.444%0.44340%0.401SS..Hα-helixtrans-49.1-44.2-169.2-177.5173.2-173.5171.50113.9L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.36Å; L171-K175 WeakPolarHBondContact O-CB 2.78Å; L171-K175 PolarHBondContact O-N 3.02Å; E172-K175 WeakPolarHBondContact O-CB 3.46Å; E172-K175 PolarHBondContact O-N 3.05Å; E172-K175 IonicContact OE1-NZ 3.98Å; K175-T177 PolarHBondContact O-N 3.22Å; K175-Q179 WeakPolarHBondContact O-CB 3.29Å; K175-Q179 PolarHBondContact O-N 3Å
176E87.4Confident88.7Confident155 Ų15578.5 Ų78.572%0.72439%0.388SS*.Hα-helixtrans-67.1-17.5-179.8-64.8-169.7170.700114G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.21Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.46Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.38Å; E176-R180 PolarHBondContact O-NE 3.28Å; E176-R180 PolarHBondContact O-NH2 3.24Å
177T86.4Confident88.1Confident84 Ų8481.3 Ų81.352%0.51541%0.405SS..Hα-helixtrans-114.4-39.5-17657.90000113G174 K175G174-T177 CarbonylContact O-C 3.52Å; G174-T177 WeakPolarHBondContact O-CA 3.48Å; G174-T177 PolarHBondContact O-N 2.92Å; G174-T177 PolarHBondContact O-OG1 3.31Å; K175-T177 PolarHBondContact O-N 3.22Å
178L84.6Confident87.3Confident20 Ų2087.1 Ų87.111%0.10543%0.434CS..Hα-helixtrans-84.6-25.2-175.2-62.3174.4000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.42Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; T30-L178 HydrophobicContact CG2-CD2 4.16Å; T30-L178 WeakPolarHBondContact OG1-CD2 3.26Å; W50-L178 HydrophobicContact CD2-CD1 4.49Å; W50-L178 HydrophobicContact CH2-CD1 4.4Å; W50-L178 HydrophobicContact CZ2-CD1 3.9Å; W50-L178 HydrophobicContact CZ2-CD2 4.3Å; L171-L178 HydrophobicContact CD2-CB 4.45Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; G174-L178 PolarHBondContact O-N 2.85Å
179Q80.2Confident86.6Confident84 Ų8484.4 Ų84.439%0.39343%0.432SS..SBendtrans-110.620.2-175.8-59.1-177.3-600113K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.29Å; K175-Q179 PolarHBondContact O-N 3Å; Q179-A181 PolarHBondContact O-N 2.73Å
180R70.9Confident85.8Confident192 Ų19281.7 Ų81.773%0.72543%0.431SS*.  trans-72116.2169-71.1-171.1-176.6-177.86.2108.8E176E176-R180 WeakPolarHBondContact O-CD 3.46Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.38Å; E176-R180 PolarHBondContact O-NE 3.28Å; E176-R180 PolarHBondContact O-NH2 3.24Å
181A51.3Low84.8Confident175 Ų17589 Ų89100%1.44647%0.47SS*.  trans-69.20168.700000111.3Q179Q179-A181 PolarHBondContact O-N 2.73Å

Retrieved 181 of 181 residues in 170.8 ms (Link to these results)

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