A0A068B2Z1_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B2Z1, 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
1S93.8Very high98.1Very high96 Ų9639.5 Ų39.567%0.67121%0.211SC*.  0147.70-55.60000107.5V102S1-V102 CarbonylContact C-O 3.55Å; S1-V102 WeakPolarHBondContact CA-O 3.33Å; S1-V102 WeakPolarHBondContact CB-O 3.2Å
2H97.3Very high98.1Very high62 Ų6237.8 Ų37.829%0.28721%0.205SC..EExtended strand (participates in β ladder)trans-137.6163-177.4-65.1-78.5000110.3D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 3.76Å; H2-D28 IonicContact CG-OD2 3.28Å; H2-D28 IonicContact ND1-OD1 2.66Å; H2-D28 IonicContact ND1-OD2 3.42Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; H2-D101 CarbonylContact O-C 3.52Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.49Å; H2-V102 PolarHBondContact O-N 3.4Å; H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.05Å; H2-L171 HydrophobicContact CB-CG 4.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å
3S98.4Very high97.9Very high24 Ų2439.7 Ų39.717%0.16821%0.207CC..EExtended strand (participates in β ladder)trans-135.8150.8178.162.40000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.49Å; S3-D28 PolarHBondContact N-OD1 3.27Å; S3-D28 PolarHBondContact O-N 2.77Å; S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.21Å; S3-D101 VanDerWaalsContact CB-OD1 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å
4M98.7Very high97.5Very high0 Ų040.9 Ų40.90%022%0.219CC..EExtended strand (participates in β ladder)trans-124.3127.7165.8-170.5169.95900108.6Y6 Y26 V27 F32 G99 C100 C163 W166 L167M4-Y6 HydrophobicContact CE-CE2 4.14Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.42Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.3Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.27Å; M4-C100 PolarHBondContact N-O 3.37Å; M4-C100 PolarHBondContact O-N 2.82Å; M4-C163 HydrophobicContact CE-CB 4.24Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 VanDerWaalsContact CE-SG 3.57Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.4Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.37Å; M4-L167 HydrophobicContact SD-CB 4.45Å
5R98.7Very high97.1Very high67 Ų6744.1 Ų44.125%0.25327%0.265SS..EExtended strand (participates in β ladder)trans-132.8134.1-175.9-63.9-87.4175.284.77.2110.1F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.98Å; R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.34Å; R5-Y26 PolarHBondContact N-O 3.4Å; R5-Y26 PolarHBondContact O-N 3.38Å; R5-M97 WeakPolarHBondContact CD-SD 3.24Å; R5-D101 IonicContact CZ-OD1 3.69Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 IonicContact NH2-OD1 3.72Å; R5-D101 PolarHBondContact NH2-OD1 2.86Å; R5-D101 IonicContact NH2-OD2 3.69Å; R5-H112 PolarHBondContact NH2-NE2 3.08Å
6Y98.8Very high96.8Very high14 Ų1455.1 Ų55.16%0.05530%0.301CS..EExtended strand (participates in β ladder)trans-112.2139.7167.1-67.5-92.1000109.2M4 V24 F32 V33 Y66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.14Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 AromaticContact CZ-CZ 3.88Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; Y6-V33 HydrophobicContact CE1-CG2 4.05Å; Y6-Y66 WeakPolarHBondContact CE1-OH 3.27Å; Y6-M97 WeakPolarHBondContact O-CA 3.18Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CD2 4.42Å; Y6-Y98 AromaticContact CD2-CE2 3.63Å; Y6-Y98 HydrophobicContact CD2-CE2 3.63Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CE2-CE2 4.44Å; Y6-Y98 HydrophobicContact CG-CE1 4.38Å; Y6-Y98 HydrophobicContact CG-CE2 4.06Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 3.13Å; Y6-Y98 PolarHBondContact O-N 3.4Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å
7F98.8Very high96.5Very high79 Ų7955.2 Ų55.235%0.34632%0.318SS..EExtended strand (participates in β ladder)trans-123.7120177.5-58.7-95.9000109R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.98Å; F7-S23 WeakPolarHBondContact O-CA 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.49Å; F7-V24 PolarHBondContact O-N 2.87Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CD2-CE2 4.44Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-S96 WeakPolarHBondContact CA-O 3.4Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.12Å; F7-M97 HydrophobicContact CE1-CG 3.37Å; F7-M97 HydrophobicContact CG-CG 4.43Å; F7-M97 HydrophobicContact CZ-CG 3.97Å
8Y98.8Very high96.4Very high9 Ų957.3 Ų57.34%0.03532%0.324CS..EExtended strand (participates in β ladder)trans-104.9142.1174.3-58.9-12.8000109.7F21 I22 S23 Y66 Q69 Q95 S96 Y98Y8-F21 AromaticContact CD1-CZ 4Å; Y8-F21 HydrophobicContact CD1-CZ 4Å; Y8-F21 HydrophobicContact CD2-CE2 4.03Å; Y8-F21 HydrophobicContact CD2-CZ 4.02Å; Y8-F21 HydrophobicContact CE1-CZ 4.34Å; Y8-F21 HydrophobicContact CE2-CZ 4.33Å; Y8-F21 AromaticContact CG-CE2 3.92Å; Y8-F21 HydrophobicContact CG-CE2 3.92Å; Y8-F21 AromaticContact CG-CZ 3.82Å; Y8-F21 HydrophobicContact CG-CZ 3.82Å; Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.37Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.35Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.34Å; Y8-Y66 HydrophobicContact CE1-CD1 4.1Å; Y8-Y66 AromaticContact CE1-CE1 3.69Å; Y8-Y66 HydrophobicContact CE1-CE1 3.69Å; Y8-Y66 AromaticContact CZ-CE1 3.81Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.25Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.45Å; Y8-Q69 HydrophobicContact CD2-CG 3.75Å; Y8-Q69 HydrophobicContact CE2-CG 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.3Å; Y8-Q95 WeakPolarHBondContact O-CA 3.33Å; Y8-S96 WeakPolarHBondContact CB-OG 3.39Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.31Å; Y8-S96 PolarHBondContact N-O 2.89Å; Y8-S96 PolarHBondContact O-N 3.15Å; Y8-S96 VanDerWaalsContact O-N 3.07Å; Y8-Y98 HydrophobicContact CD1-CE1 4.49Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CE1 3.46Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.46Å; Y8-Y98 AromaticContact CZ-CZ 3.87Å; Y8-Y98 PolarHBondContact OH-OH 3.15Å
9T98.8Very high96.5Very high40 Ų4055.6 Ų55.625%0.24532%0.316CS..EExtended strand (participates in β ladder)trans-138.8120.7174.2-61.20000109.2V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.98Å; T9-F21 WeakPolarHBondContact O-CA 3.38Å; T9-I22 PolarHBondContact N-O 2.95Å; T9-I22 PolarHBondContact O-N 3.35Å; T9-T93 HydrophobicContact CG2-CG2 4.06Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å
10S98.7Very high96.5Very high2 Ų257 Ų571%0.01432%0.316CS..EExtended strand (participates in β ladder)trans-118.7115.3-179.8-79.20000110.4R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 WeakPolarHBondContact CA-O 3.19Å; S10-F21 VanDerWaalsContact OG-CD2 3.29Å; S10-F21 WeakPolarHBondContact OG-CD2 3.33Å; S10-D73 WeakPolarHBondContact CB-OD2 3.21Å; S10-D73 WeakPolarHBondContact OG-CB 3.13Å; S10-D73 PolarHBondContact OG-OD2 2.86Å; S10-T93 CarbonylContact O-C 3.56Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; S10-L94 PolarHBondContact N-O 2.93Å; S10-L94 PolarHBondContact O-N 3.21Å
11V98.5Very high96.7Very high41 Ų4154.3 Ų54.325%0.24830%0.301CS..EExtended strand (participates in β ladder)trans-115.5114.4-176-173.70000110T9 R13 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.98Å; V11-R13 HydrophobicContact CG1-CG 4.44Å; V11-P19 CarbonylContact O-C 3.6Å; V11-P19 WeakPolarHBondContact O-CA 3.46Å; V11-P19 WeakPolarHBondContact O-CB 3.44Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 3.43Å; V11-H92 WeakPolarHBondContact CA-O 3.43Å; V11-T93 HydrophobicContact CG2-CG2 4.14Å
12S98Very high96.9Very high19 Ų1951.5 Ų51.513%0.13328%0.278CS..  trans-70.7141.9173.676.50000110.8S91 H92S12-S91 WeakPolarHBondContact O-CB 3.47Å; S12-S91 PolarHBondContact O-OG 2.81Å; S12-H92 PolarHBondContact N-O 2.79Å; S12-H92 PolarHBondContact OG-N 3.43Å; S12-H92 PolarHBondContact OG-O 3.08Å
13R95.9Very high97Very high63 Ų6348.6 Ų48.624%0.23826%0.264CS..  trans-136.174.2-174.4-62.6177.1-75.7-176.6-2.3110.6V11 G15 R16 E18 R20 D38V11-R13 HydrophobicContact CG1-CG 4.44Å; R13-G15 PolarHBondContact O-N 2.86Å; R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 2.95Å; R13-E18 PolarHBondContact NE-O 3.31Å; R13-E18 PolarHBondContact NH2-O 2.74Å; R13-R20 VanDerWaalsContact NH2-N 3.16Å; R13-D38 IonicContact CZ-OD1 3.19Å; R13-D38 IonicContact CZ-OD2 3.57Å; R13-D38 IonicContact NH1-OD1 3.24Å; R13-D38 IonicContact NH1-OD2 3.54Å; R13-D38 PolarHBondContact NH1-OD2 3.4Å; R13-D38 IonicContact NH2-OD1 3.4Å; R13-D38 PolarHBondContact NH2-OD1 3.04Å; R13-D38 IonicContact NH2-OD2 3.96Å; R13-D38 PolarHBondContact NH2-OD2 3.26Å
14P92.2Very high97Very high57 Ų5748.5 Ų48.537%0.3726%0.263SS..THydrogen-bonded Turntrans-50130.8-177.7-26.534.4000112.2R16 E88 G90P14-R16 PolarHBondContact O-N 2.77Å; P14-E88 WeakPolarHBondContact CB-O 3.12Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; P14-G90 WeakPolarHBondContact CG-O 3.28Å
15G91.8Very high97Very high89 Ų8948.5 Ų48.592%0.91826%0.263SS*.THydrogen-bonded Turntrans74.51.6-17800000115.9R13R13-G15 PolarHBondContact O-N 2.86Å
16R92.4Very high97Very high219 Ų21948.7 Ų48.783%0.82626%0.264SS*.SBendtrans-124.122.2179.5-57.9-173.2-179.7-175.40.6113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 2.95Å; P14-R16 PolarHBondContact O-N 2.77Å
17G91.4Very high97Very high58 Ų5848 Ų4860%0.59826%0.261SS*.SBendtrans94.4-153.3178.400000113.5
18E94.3Very high96.8Very high93 Ų9346.1 Ų46.144%0.43526%0.255SS..SBendtrans-74.5157.7-176-64.6-57.2160.100113.1R13 R20 R74R13-E18 PolarHBondContact NE-O 3.31Å; R13-E18 PolarHBondContact NH2-O 2.74Å; E18-R20 PolarHBondContact O-N 3.38Å; E18-R74 VanDerWaalsContact CD-NE 3.25Å; E18-R74 VanDerWaalsContact CD-NH2 3.29Å; E18-R74 IonicContact OE1-CZ 3.14Å; E18-R74 IonicContact OE1-NE 2.75Å; E18-R74 PolarHBondContact OE1-NE 2.92Å; E18-R74 IonicContact OE1-NH1 3.66Å; E18-R74 IonicContact OE1-NH2 3.51Å; E18-R74 PolarHBondContact OE1-NH2 2.88Å; E18-R74 VanDerWaalsContact OE2-CD 3.26Å; E18-R74 WeakPolarHBondContact OE2-CD 3.48Å; E18-R74 IonicContact OE2-CZ 3.4Å; E18-R74 IonicContact OE2-NE 2.63Å; E18-R74 PolarHBondContact OE2-NE 2.63Å; E18-R74 IonicContact OE2-NH2 2.83Å; E18-R74 PolarHBondContact OE2-NH2 2.89Å
19P97.3Very high96.7Very high25 Ų2553.2 Ų53.216%0.16229%0.294CS..PPolyproline II helixtrans-53140.3173-25.835.2000112.1V11 R74 L77V11-P19 CarbonylContact O-C 3.6Å; V11-P19 WeakPolarHBondContact O-CA 3.46Å; V11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CB 4.3Å; P19-R74 HydrophobicContact CG-CG 4.22Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.74Å
20R98.4Very high96.6Very high82 Ų8254 Ų5431%0.30930%0.298SS..EExtended strand (participates in β ladder)trans-75.3128.9170.2-161.6170.8176178.8-4.1108.1S10 V11 R13 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 WeakPolarHBondContact CA-O 3.19Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 3.43Å; R13-R20 VanDerWaalsContact NH2-N 3.16Å; E18-R20 PolarHBondContact O-N 3.38Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.4Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 3.55Å; R20-D36 PolarHBondContact NE-OD1 3.32Å; R20-D36 IonicContact NE-OD2 2.75Å; R20-D36 IonicContact NH2-OD1 3.83Å; R20-D36 PolarHBondContact NH2-OD1 3.02Å; R20-D36 IonicContact NH2-OD2 2.79Å; R20-D36 PolarHBondContact NH2-OD2 3.04Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.3Å; R20-D38 HydrophobicContact CG-CB 4.43Å; R20-D38 IonicContact CZ-OD2 3.84Å; R20-D38 IonicContact NE-OD2 3.22Å; R20-D38 PolarHBondContact NE-OD2 2.88Å
21F98.8Very high96.6Very high2 Ų256.4 Ų56.41%0.00931%0.309CS..EExtended strand (participates in β ladder)trans-109.8126.4169.1175.9-90000109.6Y8 T9 S10 F35 S37 Y66 Q69 A70 D73Y8-F21 AromaticContact CD1-CZ 4Å; Y8-F21 HydrophobicContact CD1-CZ 4Å; Y8-F21 HydrophobicContact CD2-CE2 4.03Å; Y8-F21 HydrophobicContact CD2-CZ 4.02Å; Y8-F21 HydrophobicContact CE1-CZ 4.34Å; Y8-F21 HydrophobicContact CE2-CZ 4.33Å; Y8-F21 AromaticContact CG-CE2 3.92Å; Y8-F21 HydrophobicContact CG-CE2 3.92Å; Y8-F21 AromaticContact CG-CZ 3.82Å; Y8-F21 HydrophobicContact CG-CZ 3.82Å; T9-F21 WeakPolarHBondContact O-CA 3.38Å; S10-F21 VanDerWaalsContact OG-CD2 3.29Å; S10-F21 WeakPolarHBondContact OG-CD2 3.33Å; F21-F35 AromaticContact CD1-CD1 3.64Å; F21-F35 HydrophobicContact CD1-CD1 3.64Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CE1 4.3Å; F21-S37 PolarHBondContact N-OG 2.89Å; F21-S37 PolarHBondContact O-N 2.81Å; F21-S37 PolarHBondContact O-OG 3.23Å; F21-Y66 HydrophobicContact CE1-CD1 4.08Å; F21-Y66 HydrophobicContact CE1-CG 4.31Å; F21-Y66 HydrophobicContact CZ-CD1 4.23Å; F21-Q69 HydrophobicContact CE2-CB 4.21Å; F21-Q69 HydrophobicContact CE2-CG 3.6Å; F21-Q69 HydrophobicContact CZ-CB 4.09Å; F21-Q69 HydrophobicContact CZ-CG 3.8Å; F21-A70 HydrophobicContact CB-CB 3.6Å; F21-A70 HydrophobicContact CD1-CB 4.09Å; F21-A70 HydrophobicContact CD2-CB 4.26Å; F21-A70 HydrophobicContact CG-CB 3.72Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.3Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.41Å
22I98.8Very high96.6Very high37 Ų3754.5 Ų54.519%0.1930%0.298CS..EExtended strand (participates in β ladder)trans-122.7134.5171.7-63.4165.6000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.37Å; T9-I22 PolarHBondContact N-O 2.95Å; T9-I22 PolarHBondContact O-N 3.35Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å
23S98.8Very high96.6Very high0 Ų053.6 Ų53.60%029%0.291CS..EExtended strand (participates in β ladder)trans-120.7139.3167165.70000109.6F7 Y8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.41Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.35Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.34Å; S23-R34 CarbonylContact O-C 3.59Å; S23-R34 WeakPolarHBondContact O-CA 3.49Å; S23-F35 PolarHBondContact N-O 2.94Å; S23-F35 PolarHBondContact O-N 3.39Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.23Å
24V98.9Very high96.7Very high22 Ų2253.5 Ų53.513%0.13329%0.291CS..EExtended strand (participates in β ladder)trans-133.7139.5168.4-63.80000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.49Å; F7-V24 PolarHBondContact O-N 2.87Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.88Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.3Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.8Very high97.1Very high0 Ų051 Ų510%027%0.274CS..EExtended strand (participates in β ladder)trans-115.1139.5177.500000111.3R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.34Å; G25-Q31 WeakPolarHBondContact O-CA 3.21Å; G25-Q31 WeakPolarHBondContact O-CG 3.34Å; G25-F32 WeakPolarHBondContact O-CD1 3.31Å; G25-F32 PolarHBondContact O-N 3.02Å; G25-V33 PolarHBondContact N-O 2.94Å; G25-V33 VanDerWaalsContact N-O 3.11Å
26Y98.8Very high97.4Very high71 Ų7147.7 Ų47.728%0.27824%0.236SC..EExtended strand (participates in β ladder)trans-125.1139.4178.7-77.2-100.8000110.8M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.42Å; R5-Y26 PolarHBondContact N-O 3.4Å; R5-Y26 PolarHBondContact O-N 3.38Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CD2-CE2 4.44Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.88Å; Y26-T30 WeakPolarHBondContact CA-O 3.49Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.11Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CD2-CG 4.46Å; Y26-Q31 HydrophobicContact CE1-CB 3.62Å; Y26-Q31 HydrophobicContact CE1-CG 4.4Å; Y26-Q31 HydrophobicContact CE2-CB 4.12Å; Y26-Q31 HydrophobicContact CE2-CG 3.99Å
27V98.2Very high97.7Very high0 Ų038.9 Ų38.90%021%0.208CC..EExtended strand (participates in β ladder)trans-110.2118.9157.9172.30000105.9S3 M4 D29 T30 F32 W50 L167 H170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.49Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 3.19Å; V27-T30 PolarHBondContact N-O 2.99Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.17Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; V27-W50 HydrophobicContact CB-CH2 4.41Å; V27-W50 HydrophobicContact CB-CZ2 4.16Å; V27-W50 HydrophobicContact CG2-CH2 3.76Å; V27-W50 HydrophobicContact CG2-CZ2 4.01Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V27-H170 HydrophobicContact CG2-CB 3.99Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CG1-CD1 4.14Å
28D96.5Very high98Very high40 Ų4039.8 Ų39.821%0.21420%0.199CC..THydrogen-bonded Turntrans48.3-126.4-165.2-55.8-39.7000110.4H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 3.76Å; H2-D28 IonicContact CG-OD2 3.28Å; H2-D28 IonicContact ND1-OD1 2.66Å; H2-D28 IonicContact ND1-OD2 3.42Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; S3-D28 PolarHBondContact N-OD1 3.27Å; S3-D28 PolarHBondContact O-N 2.77Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D95.8Very high98.1Very high158 Ų15837.1 Ų37.185%0.84519%0.193SC*.THydrogen-bonded Turntrans-91.88.9178.8-61.4-50.8000113.4V27V27-D29 PolarHBondContact O-N 3.19Å
30T96.9Very high98.1Very high55 Ų5541.7 Ų41.734%0.33723%0.232SC..EExtended strand (participates in β ladder)trans-103.1114.2-177.2-58.30000111.6Y26 V27 D28 F32 A48Y26-T30 WeakPolarHBondContact CA-O 3.49Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 2.99Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.17Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 3.03Å; T30-A48 HydrophobicContact CG2-CB 4.45Å
31Q98.3Very high98Very high54 Ų5441.6 Ų41.625%0.25224%0.244SC..EExtended strand (participates in β ladder)trans-66.3127.8171.4-167.7-176.7-5.700110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.21Å; G25-Q31 WeakPolarHBondContact O-CG 3.34Å; Y26-Q31 HydrophobicContact CD1-CB 4.11Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CD2-CG 4.46Å; Y26-Q31 HydrophobicContact CE1-CB 3.62Å; Y26-Q31 HydrophobicContact CE1-CG 4.4Å; Y26-Q31 HydrophobicContact CE2-CB 4.12Å; Y26-Q31 HydrophobicContact CE2-CG 3.99Å; Q31-V33 PolarHBondContact NE2-O 2.68Å; Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; Q31-R47 CarbonylContact O-C 3.52Å
32F98.1Very high98Very high0 Ų043.2 Ų43.20%026%0.255CS..EExtended strand (participates in β ladder)trans-120-21.6-178.677.1-83.3000114.7M4 Y6 G25 V27 T30 R47 A48 W50 I51 H170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.3Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 AromaticContact CZ-CZ 3.88Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.31Å; G25-F32 PolarHBondContact O-N 3.02Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; T30-F32 PolarHBondContact O-N 3.03Å; F32-R47 PolarHBondContact O-N 3.41Å; F32-A48 HydrophobicContact CB-CB 3.95Å; F32-W50 HydrophobicContact CB-CH2 3.27Å; F32-W50 HydrophobicContact CB-CZ2 3.21Å; F32-W50 HydrophobicContact CB-CZ3 4.18Å; F32-W50 AromaticContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CZ2 4.33Å; F32-W50 AromaticContact CD2-CH2 3.35Å; F32-W50 HydrophobicContact CD2-CH2 3.35Å; F32-W50 HydrophobicContact CD2-CZ2 4.23Å; F32-W50 AromaticContact CD2-CZ3 3.81Å; F32-W50 HydrophobicContact CD2-CZ3 3.81Å; F32-W50 HydrophobicContact CE2-CH2 4.13Å; F32-W50 HydrophobicContact CE2-CZ3 4.5Å; F32-W50 AromaticContact CG-CH2 3.26Å; F32-W50 HydrophobicContact CG-CH2 3.26Å; F32-W50 AromaticContact CG-CZ2 3.72Å; F32-W50 HydrophobicContact CG-CZ2 3.72Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; F32-I51 HydrophobicContact CD2-CB 4.35Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.07Å; F32-I51 HydrophobicContact CE2-CD1 4.14Å; F32-I51 WeakPolarHBondContact O-CG2 3.41Å; F32-H170 AromaticContact CE2-NE2 3.71Å
33V98.6Very high97.9Very high0 Ų048.4 Ų48.40%027%0.272CS..EExtended strand (participates in β ladder)trans-139.9156.7175.8-73.20000112.6Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.05Å; V24-V33 WeakPolarHBondContact CA-O 3.3Å; G25-V33 PolarHBondContact N-O 2.94Å; G25-V33 VanDerWaalsContact N-O 3.11Å; Q31-V33 PolarHBondContact NE2-O 2.68Å; V33-E44 HydrophobicContact CB-CG 4Å; V33-E44 WeakPolarHBondContact CB-OE1 3.39Å; V33-E44 HydrophobicContact CG1-CG 4.11Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.25Å; V33-W59 HydrophobicContact CG1-CH2 4.17Å; V33-W59 HydrophobicContact CG1-CZ3 3.99Å
34R98.7Very high97.9Very high62 Ų6248.6 Ų48.623%0.23427%0.273CS..EExtended strand (participates in β ladder)trans-146142.5171.8-179.1177.2173.984.45.1111.1S23 V24 D36 E44 E45 R47S23-R34 CarbonylContact O-C 3.59Å; S23-R34 WeakPolarHBondContact O-CA 3.49Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 3.84Å; R34-D36 IonicContact NH2-OD2 3.64Å; R34-D36 PolarHBondContact NH2-OD2 3.11Å; R34-E44 WeakPolarHBondContact O-CA 3.49Å; R34-E45 PolarHBondContact N-O 3.26Å; R34-E45 PolarHBondContact O-N 3.43Å; R34-R47 HydrophobicContact CB-CG 3.95Å
35F98.8Very high97.9Very high3 Ų350.5 Ų50.51%0.01328%0.281CS..EExtended strand (participates in β ladder)trans-127.2143.3163.7177.8-80.9000109.6F21 I22 S23 P42 R43 T63 Y66 K67F21-F35 AromaticContact CD1-CD1 3.64Å; F21-F35 HydrophobicContact CD1-CD1 3.64Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CE1 4.3Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å; S23-F35 PolarHBondContact N-O 2.94Å; S23-F35 PolarHBondContact O-N 3.39Å; F35-P42 HydrophobicContact CE2-CB 4.07Å; F35-P42 HydrophobicContact CZ-CB 3.76Å; F35-R43 VanDerWaalsContact CD2-C 3.41Å; F35-R43 WeakPolarHBondContact CD2-O 3.39Å; F35-T63 HydrophobicContact CE2-CG2 4.48Å; F35-Y66 HydrophobicContact CB-CD2 3.79Å; F35-Y66 HydrophobicContact CB-CE2 4.36Å; F35-Y66 HydrophobicContact CB-CG 4.01Å; F35-Y66 AromaticContact CD2-CD2 3.94Å; F35-Y66 HydrophobicContact CD2-CD2 3.94Å; F35-Y66 HydrophobicContact CD2-CG 4.21Å; F35-Y66 AromaticContact CG-CD2 3.99Å; F35-Y66 HydrophobicContact CG-CD2 3.99Å; F35-Y66 HydrophobicContact CG-CG 4Å; F35-K67 HydrophobicContact CE2-CG 4.27Å; F35-K67 HydrophobicContact CZ-CG 4.03Å
36D98.7Very high97.9Very high21 Ų2152.8 Ų52.811%0.11230%0.296CS..EExtended strand (participates in β ladder)trans-139.9119.7175.7-161.6-29.8000110.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.4Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 3.55Å; R20-D36 PolarHBondContact NE-OD1 3.32Å; R20-D36 IonicContact NE-OD2 2.75Å; R20-D36 IonicContact NH2-OD1 3.83Å; R20-D36 PolarHBondContact NH2-OD1 3.02Å; R20-D36 IonicContact NH2-OD2 2.79Å; R20-D36 PolarHBondContact NH2-OD2 3.04Å; R34-D36 IonicContact CZ-OD2 3.84Å; R34-D36 IonicContact NH2-OD2 3.64Å; R34-D36 PolarHBondContact NH2-OD2 3.11Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.49Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3.45Å
37S98.3Very high97.8Very high34 Ų3455.3 Ų55.324%0.23831%0.305CS..THydrogen-bonded Turntrans-66.2-21.6-17967.80000113.5F21 A39 P42F21-S37 PolarHBondContact N-OG 2.89Å; F21-S37 PolarHBondContact O-N 2.81Å; F21-S37 PolarHBondContact O-OG 3.23Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å
38D97.6Very high97.7Very high76 Ų7655.5 Ų55.541%0.40631%0.306SS..THydrogen-bonded Turntrans-88.3-3.2-179.8-778.3000112.8R13 R20 D36R13-D38 IonicContact CZ-OD1 3.19Å; R13-D38 IonicContact CZ-OD2 3.57Å; R13-D38 IonicContact NH1-OD1 3.24Å; R13-D38 IonicContact NH1-OD2 3.54Å; R13-D38 PolarHBondContact NH1-OD2 3.4Å; R13-D38 IonicContact NH2-OD1 3.4Å; R13-D38 PolarHBondContact NH2-OD1 3.04Å; R13-D38 IonicContact NH2-OD2 3.96Å; R13-D38 PolarHBondContact NH2-OD2 3.26Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.3Å; R20-D38 HydrophobicContact CG-CB 4.43Å; R20-D38 IonicContact CZ-OD2 3.84Å; R20-D38 IonicContact NE-OD2 3.22Å; R20-D38 PolarHBondContact NE-OD2 2.88Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.49Å
39A97.4Very high97.6Very high38 Ų3857 Ų5731%0.31432%0.319SS..SBendtrans-62.2149.4174.700000110.7D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3.45Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 PolarHBondContact O-N 2.92Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.39Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.48Å
40A97Very high97.5Very high120 Ų12050.3 Ų50.399%0.99228%0.281SS*.SBendtrans-59.2-30178.800000112.8
41S97Very high97.5Very high80 Ų8047.7 Ų47.756%0.55927%0.265SS*.SBendtrans-133.389.7170.6-173.90000108.8A39 R43A39-S41 PolarHBondContact O-N 2.92Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 3.05Å; S41-R43 VanDerWaalsContact O-N 3.15Å
42P97.7Very high97.3Very high37 Ų3751.2 Ų51.224%0.2428%0.282CS..  trans-64.3114.5-176-24.135.4000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4.07Å; F35-P42 HydrophobicContact CZ-CB 3.76Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å; A39-P42 WeakPolarHBondContact O-CD 3.39Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.48Å; P42-K67 WeakPolarHBondContact O-CE 3.44Å; P42-K67 PolarHBondContact O-NZ 2.92Å
43R98.3Very high97.1Very high145 Ų14556.7 Ų56.755%0.54731%0.307SS..  trans-149.5160.6176.763.1-177.5172.2178.5-1.1110.6F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.41Å; F35-R43 WeakPolarHBondContact CD2-O 3.39Å; S41-R43 PolarHBondContact O-N 3.05Å; S41-R43 VanDerWaalsContact O-N 3.15Å; R43-E45 HydrophobicContact CG-CG 4.1Å; R43-T63 HydrophobicContact CB-CG2 4.1Å
44E98.4Very high96.9Very high5 Ų557.3 Ų57.32%0.02331%0.31CS..  trans-71.5135.6168.2-168.1-178.4-136.900109.1V33 R34 W59 N62 T63 Y66V33-E44 HydrophobicContact CB-CG 4Å; V33-E44 WeakPolarHBondContact CB-OE1 3.39Å; V33-E44 HydrophobicContact CG1-CG 4.11Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.32Å; R34-E44 WeakPolarHBondContact O-CA 3.49Å; E44-W59 HydrophobicContact CB-CE3 4.17Å; E44-W59 HydrophobicContact CB-CZ3 4.41Å; E44-W59 HydrophobicContact CG-CE3 4.18Å; E44-W59 HydrophobicContact CG-CZ3 3.95Å; E44-N62 WeakPolarHBondContact OE2-CB 3.05Å; E44-N62 PolarHBondContact OE2-ND2 2.99Å; E44-T63 PolarHBondContact N-OG1 2.81Å; E44-Y66 HydrophobicContact CB-CD2 4.18Å; E44-Y66 HydrophobicContact CB-CE2 3.94Å; E44-Y66 VanDerWaalsContact CD-CE2 3.43Å; E44-Y66 HydrophobicContact CG-CD2 4.4Å; E44-Y66 HydrophobicContact CG-CE2 3.72Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.39Å; E44-Y66 PolarHBondContact OE1-OH 3.45Å
45E98.3Very high96.8Very high61 Ų6155.9 Ų55.929%0.28531%0.314SS..EExtended strand (participates in β ladder)trans-125140.6-175.5-62.3-177.8148.700110.9V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.45Å; R34-E45 PolarHBondContact N-O 3.26Å; R34-E45 PolarHBondContact O-N 3.43Å; R43-E45 HydrophobicContact CG-CG 4.1Å; E45-R47 IonicContact OE2-CZ 3.7Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 2.88Å
46P98.1Very high96.7Very high49 Ų4959.6 Ų59.632%0.31834%0.339SS..EExtended strand (participates in β ladder)trans-66.7143.817530.1-36.2000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.52Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.09Å; P46-W59 HydrophobicContact CG-CH2 4.34Å
47R97.9Very high96.7Very high123 Ų12365.2 Ų65.246%0.46436%0.364SS..  trans-128.4-3.1174-58.9-64.8169.9-176.1-1113.3Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; Q31-R47 CarbonylContact O-C 3.52Å; F32-R47 PolarHBondContact O-N 3.41Å; R34-R47 HydrophobicContact CB-CG 3.95Å; E45-R47 IonicContact OE2-CZ 3.7Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 2.88Å
48A95.5Very high96.6Very high4 Ų464.1 Ų64.13%0.03336%0.355CS..SBendtrans-134.9145.9172.300000110.8T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.45Å; F32-A48 HydrophobicContact CB-CB 3.95Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.35Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.3Å; A48-W50 PolarHBondContact O-N 2.79Å; A48-I51 WeakPolarHBondContact O-CG2 3.27Å; A48-I51 PolarHBondContact O-N 2.89Å
49P94.6Very high96.7Very high73 Ų7362.4 Ų62.447%0.47434%0.343SS..G310 helixtrans-60.9-31.7-175.9-28.137000114.6I51 E52P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.11Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.25Å
50W93.6Very high96.7Very high16 Ų1665.6 Ų65.66%0.06136%0.355CS..G310 helixtrans-73.3-15-175.656-106.4000113.9V27 F32 A48 Q53 H170 N173V27-W50 HydrophobicContact CB-CH2 4.41Å; V27-W50 HydrophobicContact CB-CZ2 4.16Å; V27-W50 HydrophobicContact CG2-CH2 3.76Å; V27-W50 HydrophobicContact CG2-CZ2 4.01Å; F32-W50 HydrophobicContact CB-CH2 3.27Å; F32-W50 HydrophobicContact CB-CZ2 3.21Å; F32-W50 HydrophobicContact CB-CZ3 4.18Å; F32-W50 AromaticContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CZ2 4.33Å; F32-W50 AromaticContact CD2-CH2 3.35Å; F32-W50 HydrophobicContact CD2-CH2 3.35Å; F32-W50 HydrophobicContact CD2-CZ2 4.23Å; F32-W50 AromaticContact CD2-CZ3 3.81Å; F32-W50 HydrophobicContact CD2-CZ3 3.81Å; F32-W50 HydrophobicContact CE2-CH2 4.13Å; F32-W50 HydrophobicContact CE2-CZ3 4.5Å; F32-W50 AromaticContact CG-CH2 3.26Å; F32-W50 HydrophobicContact CG-CH2 3.26Å; F32-W50 AromaticContact CG-CZ2 3.72Å; F32-W50 HydrophobicContact CG-CZ2 3.72Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.35Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.3Å; A48-W50 PolarHBondContact O-N 2.79Å; W50-Q53 WeakPolarHBondContact O-CG 3.29Å; W50-H170 HydrophobicContact CE3-CB 4.18Å; W50-H170 HydrophobicContact CH2-CB 3.61Å; W50-H170 AromaticContact CH2-CG 3.68Å; W50-H170 HydrophobicContact CZ2-CB 4.47Å; W50-H170 HydrophobicContact CZ3-CB 3.46Å; W50-H170 VanDerWaalsContact CZ3-CB 3.46Å; W50-H170 AromaticContact CZ3-CD2 3.97Å; W50-H170 AromaticContact CZ3-CE1 3.97Å; W50-H170 AromaticContact CZ3-CG 3.32Å; W50-H170 AromaticContact CZ3-ND1 3.35Å; W50-H170 WeakPolarHBondContact CZ3-ND1 3.03Å; W50-N173 HydrophobicContact CB-CB 4.31Å
51I96.3Very high96.8Very high0 Ų065.7 Ų65.70%033%0.33CS..G310 helixtrans-86.6-19.2174.5-160.872.5000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 H170F32-I51 HydrophobicContact CD2-CB 4.35Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.07Å; F32-I51 HydrophobicContact CE2-CD1 4.14Å; F32-I51 WeakPolarHBondContact O-CG2 3.41Å; V33-I51 HydrophobicContact CG1-CG1 4.25Å; P46-I51 HydrophobicContact CB-CG2 3.52Å; A48-I51 WeakPolarHBondContact O-CG2 3.27Å; A48-I51 PolarHBondContact O-N 2.89Å; P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.11Å; I51-Q53 PolarHBondContact O-N 2.88Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.11Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.28Å; I51-E54 PolarHBondContact O-N 3.33Å; I51-Y58 HydrophobicContact CD1-CE1 4.15Å; I51-Y58 HydrophobicContact CG1-CE1 4.14Å; I51-W59 HydrophobicContact CB-CH2 4.36Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.7Å; I51-W59 HydrophobicContact CG2-CZ2 4.1Å; I51-W59 WeakPolarHBondContact O-CZ2 3.02Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.41Å
52E94.4Very high96.8Very high129 Ų12962.6 Ų62.660%0.60331%0.307SS*.THydrogen-bonded Turntrans-63.9-19.5-177.5-64.6179.3-167.600113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.25Å; E52-E54 VanDerWaalsContact C-N 3.25Å; E52-E54 PolarHBondContact O-N 3.27Å
53Q93.4Very high96.9Very high114 Ų11461.3 Ų61.353%0.53330%0.298SS..THydrogen-bonded Turntrans-74.9-11.7174.870.9-176.145.600113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.29Å; I51-Q53 PolarHBondContact O-N 2.88Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; Q53-N173 PolarHBondContact NE2-ND2 3.49Å; Q53-N173 PolarHBondContact NE2-OD1 3.23Å
54E95.9Very high96.9Very high14 Ų1460 Ų607%0.06530%0.299CS..SBendtrans-68.1138.2175.4-63.9-61.2165.600110.8I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.11Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.28Å; I51-E54 PolarHBondContact O-N 3.33Å; E52-E54 VanDerWaalsContact C-N 3.25Å; E52-E54 PolarHBondContact O-N 3.27Å; E54-Y58 HydrophobicContact CB-CD1 3.79Å; E54-Y58 HydrophobicContact CB-CD2 4.41Å; E54-Y58 HydrophobicContact CB-CE1 4.43Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.2Å; E54-Y58 HydrophobicContact CG-CD2 4.28Å; E54-Y58 HydrophobicContact CG-CE1 4.44Å; E54-Y58 HydrophobicContact CG-CE2 4.48Å; E54-Y58 HydrophobicContact CG-CG 4.13Å; E54-W59 PolarHBondContact O-NE1 2.79Å; E54-R169 IonicContact OE1-CZ 2.78Å; E54-R169 IonicContact OE1-NE 3.67Å; E54-R169 PolarHBondContact OE1-NE 3.24Å; E54-R169 IonicContact OE1-NH2 3.68Å; E54-R169 PolarHBondContact OE1-NH2 3.44Å; E54-R169 IonicContact OE2-CZ 3.04Å; E54-R169 IonicContact OE2-NE 3.59Å; E54-R169 PolarHBondContact OE2-NE 3.13Å; E54-R169 IonicContact OE2-NH2 3.79Å; E54-R169 PolarHBondContact OE2-NH2 3.14Å
55G96.4Very high96.9Very high31 Ų3163.5 Ų63.532%0.3232%0.317SS..  trans-70.9167.8-176.700000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.21Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3Å; G55-Y58 PolarHBondContact O-N 2.81Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å
56P97.2Very high96.9Very high82 Ų8260.9 Ų60.953%0.53230%0.304SS..Hα-helixtrans-56.6-31.9-179.323.5-32.9000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.86Å; P56-W59 PolarHBondContact O-N 2.75Å; P56-D60 WeakPolarHBondContact O-CB 3.33Å; P56-D60 PolarHBondContact O-N 3.48Å
57E97.6Very high96.9Very high138 Ų13862.6 Ų62.665%0.64531%0.306SS*.Hα-helixtrans-62.9-33.5178.8-60.878.1-171.800112.6G55 R61G55-E57 PolarHBondContact O-N 3.21Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-R61 WeakPolarHBondContact O-CB 3.14Å; E57-R61 PolarHBondContact O-N 3.07Å; E57-R61 VanDerWaalsContact O-N 3.11Å
58Y97.3Very high96.9Very high11 Ų1159.5 Ų59.54%0.04331%0.307CS..Hα-helixtrans-64.6-52.4174.3173.1-89.1000110.1I51 E54 G55 P56 R61 N62 W166I51-Y58 HydrophobicContact CD1-CE1 4.15Å; I51-Y58 HydrophobicContact CG1-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CD1 3.79Å; E54-Y58 HydrophobicContact CB-CD2 4.41Å; E54-Y58 HydrophobicContact CB-CE1 4.43Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.2Å; E54-Y58 HydrophobicContact CG-CD2 4.28Å; E54-Y58 HydrophobicContact CG-CE1 4.44Å; E54-Y58 HydrophobicContact CG-CE2 4.48Å; E54-Y58 HydrophobicContact CG-CG 4.13Å; G55-Y58 WeakPolarHBondContact O-CB 3Å; G55-Y58 PolarHBondContact O-N 2.81Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.86Å; Y58-R61 PolarHBondContact O-N 3.02Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.47Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.3Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.14Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.3Å; Y58-N62 WeakPolarHBondContact O-CB 3.41Å; Y58-N62 PolarHBondContact O-N 3.22Å; Y58-N62 PolarHBondContact O-ND2 2.69Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.18Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.15Å; Y58-W166 AromaticContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CZ2 4.39Å; Y58-W166 AromaticContact CE2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CZ3 3.67Å
59W98.3Very high97Very high40 Ų4060.9 Ų60.915%0.15231%0.313CS..Hα-helixtrans-64.1-43.1-176.7-62.9112.4000112.5V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.17Å; V33-W59 HydrophobicContact CG1-CZ3 3.99Å; E44-W59 HydrophobicContact CB-CE3 4.17Å; E44-W59 HydrophobicContact CB-CZ3 4.41Å; E44-W59 HydrophobicContact CG-CE3 4.18Å; E44-W59 HydrophobicContact CG-CZ3 3.95Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.09Å; P46-W59 HydrophobicContact CG-CH2 4.34Å; I51-W59 HydrophobicContact CB-CH2 4.36Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.7Å; I51-W59 HydrophobicContact CG2-CZ2 4.1Å; I51-W59 WeakPolarHBondContact O-CZ2 3.02Å; E54-W59 PolarHBondContact O-NE1 2.79Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; P56-W59 PolarHBondContact O-N 2.75Å; W59-T63 WeakPolarHBondContact O-CB 3.16Å; W59-T63 PolarHBondContact O-N 3.4Å; W59-T63 PolarHBondContact O-OG1 3.02Å
60D98.3Very high97.2Very high106 Ų10658.2 Ų58.257%0.56730%0.297SS*.Hα-helixtrans-65.1-48177.9-76.7-19.5000110.8P56 N62 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.33Å; P56-D60 PolarHBondContact O-N 3.48Å; D60-N62 PolarHBondContact O-N 3.46Å; D60-T63 PolarHBondContact O-N 3.17Å; D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 2.99Å
61R98.1Very high97.4Very high121 Ų12162.1 Ų62.146%0.45732%0.316SS..Hα-helixtrans-59.3-51.7179.6-177.3-174.869.5-173.2-0.8111.5E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.14Å; E57-R61 PolarHBondContact O-N 3.07Å; E57-R61 VanDerWaalsContact O-N 3.11Å; Y58-R61 PolarHBondContact O-N 3.02Å; R61-Q64 PolarHBondContact O-N 2.83Å; R61-I65 HydrophobicContact CG-CD1 4.13Å; R61-I65 WeakPolarHBondContact O-CG1 3.35Å; R61-I65 PolarHBondContact O-N 2.75Å
62N97.9Very high97.5Very high16 Ų1665.4 Ų65.49%0.08634%0.336CS..Hα-helixtrans-68.1-36.6-178.1-72.2-42.9000111.9E44 Y58 D60 Q64 I65 Y66E44-N62 WeakPolarHBondContact OE2-CB 3.05Å; E44-N62 PolarHBondContact OE2-ND2 2.99Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.47Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.3Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.14Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.3Å; Y58-N62 WeakPolarHBondContact O-CB 3.41Å; Y58-N62 PolarHBondContact O-N 3.22Å; Y58-N62 PolarHBondContact O-ND2 2.69Å; D60-N62 PolarHBondContact O-N 3.46Å; N62-Q64 VanDerWaalsContact C-N 3.29Å; N62-Q64 PolarHBondContact O-N 2.63Å; N62-I65 WeakPolarHBondContact O-CB 3.45Å; N62-I65 PolarHBondContact O-N 2.84Å; N62-I65 VanDerWaalsContact O-N 3.12Å; N62-Y66 HydrophobicContact CB-CE2 4.04Å; N62-Y66 WeakPolarHBondContact O-CD2 3.39Å; N62-Y66 PolarHBondContact O-N 2.7Å
63T98.6Very high97.7Very high10 Ų1059.4 Ų59.46%0.06131%0.308CS..Hα-helixtrans-55.9-43.8171.1-67.80000111.7F35 R43 E44 W59 D60 K67F35-T63 HydrophobicContact CE2-CG2 4.48Å; R43-T63 HydrophobicContact CB-CG2 4.1Å; E44-T63 PolarHBondContact N-OG1 2.81Å; W59-T63 WeakPolarHBondContact O-CB 3.16Å; W59-T63 PolarHBondContact O-N 3.4Å; W59-T63 PolarHBondContact O-OG1 3.02Å; D60-T63 PolarHBondContact O-N 3.17Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.4Å; T63-K67 PolarHBondContact O-N 3.18Å; T63-K67 VanDerWaalsContact O-N 3.08Å
64Q98.6Very high97.9Very high118 Ų11857 Ų5755%0.55129%0.294SS*.Hα-helixtrans-66.8-39176.1-64.6-54-36.500112.3D60 R61 N62 Y66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 2.99Å; R61-Q64 PolarHBondContact O-N 2.83Å; N62-Q64 VanDerWaalsContact C-N 3.29Å; N62-Q64 PolarHBondContact O-N 2.63Å; Q64-Y66 PolarHBondContact O-N 2.98Å; Q64-K67 PolarHBondContact O-N 2.87Å; Q64-A68 WeakPolarHBondContact O-CB 3.15Å; Q64-A68 PolarHBondContact O-N 3.24Å
65I97.9Very high98Very high78 Ų7861.9 Ų61.940%0.432%0.317SS..Hα-helixtrans-57.9-48.5175.6-70.8167.9000110.7R61 N62 K67 A68 Q69R61-I65 HydrophobicContact CG-CD1 4.13Å; R61-I65 WeakPolarHBondContact O-CG1 3.35Å; R61-I65 PolarHBondContact O-N 2.75Å; N62-I65 WeakPolarHBondContact O-CB 3.45Å; N62-I65 PolarHBondContact O-N 2.84Å; N62-I65 VanDerWaalsContact O-N 3.12Å; I65-K67 PolarHBondContact O-N 3.35Å; I65-A68 PolarHBondContact O-N 2.81Å; I65-Q69 WeakPolarHBondContact O-CB 3.39Å; I65-Q69 PolarHBondContact O-N 3.26Å
66Y98.4Very high98.1Very high5 Ų562.2 Ų62.22%0.0232%0.315CS..Hα-helixtrans-69.7-32.4179.8-61.1-55.6000113.3Y6 Y8 F21 S23 F35 E44 N62 Q64 Q69 A70Y6-Y66 WeakPolarHBondContact CE1-OH 3.27Å; Y8-Y66 HydrophobicContact CE1-CD1 4.1Å; Y8-Y66 AromaticContact CE1-CE1 3.69Å; Y8-Y66 HydrophobicContact CE1-CE1 3.69Å; Y8-Y66 AromaticContact CZ-CE1 3.81Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.25Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.45Å; F21-Y66 HydrophobicContact CE1-CD1 4.08Å; F21-Y66 HydrophobicContact CE1-CG 4.31Å; F21-Y66 HydrophobicContact CZ-CD1 4.23Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.23Å; F35-Y66 HydrophobicContact CB-CD2 3.79Å; F35-Y66 HydrophobicContact CB-CE2 4.36Å; F35-Y66 HydrophobicContact CB-CG 4.01Å; F35-Y66 AromaticContact CD2-CD2 3.94Å; F35-Y66 HydrophobicContact CD2-CD2 3.94Å; F35-Y66 HydrophobicContact CD2-CG 4.21Å; F35-Y66 AromaticContact CG-CD2 3.99Å; F35-Y66 HydrophobicContact CG-CD2 3.99Å; F35-Y66 HydrophobicContact CG-CG 4Å; E44-Y66 HydrophobicContact CB-CD2 4.18Å; E44-Y66 HydrophobicContact CB-CE2 3.94Å; E44-Y66 VanDerWaalsContact CD-CE2 3.43Å; E44-Y66 HydrophobicContact CG-CD2 4.4Å; E44-Y66 HydrophobicContact CG-CE2 3.72Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.39Å; E44-Y66 PolarHBondContact OE1-OH 3.45Å; N62-Y66 HydrophobicContact CB-CE2 4.04Å; N62-Y66 WeakPolarHBondContact O-CD2 3.39Å; N62-Y66 PolarHBondContact O-N 2.7Å; Q64-Y66 PolarHBondContact O-N 2.98Å; Y66-Q69 PolarHBondContact O-N 3.03Å; Y66-A70 WeakPolarHBondContact O-CB 3.49Å; Y66-A70 PolarHBondContact O-N 3.13Å
67K98.4Very high98.1Very high85 Ų8558.8 Ų58.837%0.3729%0.292SS..Hα-helixtrans-63.7-42.2172-76.1177.2178.5176.20111.8F35 P42 T63 Q64 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.27Å; F35-K67 HydrophobicContact CZ-CG 4.03Å; P42-K67 WeakPolarHBondContact O-CE 3.44Å; P42-K67 PolarHBondContact O-NZ 2.92Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.4Å; T63-K67 PolarHBondContact O-N 3.18Å; T63-K67 VanDerWaalsContact O-N 3.08Å; Q64-K67 PolarHBondContact O-N 2.87Å; I65-K67 PolarHBondContact O-N 3.35Å; K67-Q71 PolarHBondContact O-N 3.3Å
68A98.4Very high98.1Very high58 Ų5858.2 Ų58.248%0.47928%0.284SS..Hα-helixtrans-64.8-45.3174.400000111.2Q64 I65 A70 Q71 T72Q64-A68 WeakPolarHBondContact O-CB 3.15Å; Q64-A68 PolarHBondContact O-N 3.24Å; I65-A68 PolarHBondContact O-N 2.81Å; A68-A70 VanDerWaalsContact C-N 3.33Å; A68-A70 PolarHBondContact O-N 2.04Å; A68-Q71 PolarHBondContact O-N 3.45Å; A68-Q71 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-N 3.01Å; A68-T72 PolarHBondContact O-OG1 3.41Å
69Q98.3Very high98.1Very high33 Ų3361.6 Ų61.615%0.15430%0.303CS..Hα-helixtrans-60.1-40.7177.5-172.665.554.300112.3Y8 F21 I65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.75Å; Y8-Q69 HydrophobicContact CE2-CG 3.58Å; F21-Q69 HydrophobicContact CE2-CB 4.21Å; F21-Q69 HydrophobicContact CE2-CG 3.6Å; F21-Q69 HydrophobicContact CZ-CB 4.09Å; F21-Q69 HydrophobicContact CZ-CG 3.8Å; I65-Q69 WeakPolarHBondContact O-CB 3.39Å; I65-Q69 PolarHBondContact O-N 3.26Å; Y66-Q69 PolarHBondContact O-N 3.03Å; Q69-Q71 PolarHBondContact O-N 2.86Å; Q69-T72 WeakPolarHBondContact O-CB 3.11Å; Q69-T72 PolarHBondContact O-N 3.03Å; Q69-T72 VanDerWaalsContact O-N 3.12Å; Q69-D73 PolarHBondContact NE2-OD1 2.98Å; Q69-D73 WeakPolarHBondContact O-CB 3.25Å; Q69-D73 PolarHBondContact O-N 3.03Å
70A98.3Very high98.1Very high17 Ų1760 Ų6014%0.1430%0.297CS..Hα-helixtrans-58.9-35.8176.100000112.4F21 Y66 A68 R74F21-A70 HydrophobicContact CB-CB 3.6Å; F21-A70 HydrophobicContact CD1-CB 4.09Å; F21-A70 HydrophobicContact CD2-CB 4.26Å; F21-A70 HydrophobicContact CG-CB 3.72Å; Y66-A70 WeakPolarHBondContact O-CB 3.49Å; Y66-A70 PolarHBondContact O-N 3.13Å; A68-A70 VanDerWaalsContact C-N 3.33Å; A68-A70 PolarHBondContact O-N 2.04Å; A70-R74 WeakPolarHBondContact O-CB 3.26Å; A70-R74 PolarHBondContact O-N 3.07Å; A70-R74 VanDerWaalsContact O-N 3.1Å
71Q98.1Very high98Very high98 Ų9858.3 Ų58.346%0.45828%0.283SS..Hα-helixtrans-72.3-41.5173.6-62.8-53.5-49.500112K67 A68 Q69 D73 R74 E75K67-Q71 PolarHBondContact O-N 3.3Å; A68-Q71 PolarHBondContact O-N 3.45Å; A68-Q71 VanDerWaalsContact O-N 3.08Å; Q69-Q71 PolarHBondContact O-N 2.86Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 3.49Å; Q71-R74 WeakPolarHBondContact O-CB 3.18Å; Q71-R74 PolarHBondContact O-N 2.89Å; Q71-E75 PolarHBondContact O-N 3Å; Q71-E75 VanDerWaalsContact O-N 3.13Å
72T98Very high98Very high69 Ų6954.6 Ų54.642%0.42328%0.282SS..Hα-helixtrans-59.4-44.2174.2-59.50000111.5A68 Q69 R74 E75 S76A68-T72 PolarHBondContact O-N 3.01Å; A68-T72 PolarHBondContact O-OG1 3.41Å; Q69-T72 WeakPolarHBondContact O-CB 3.11Å; Q69-T72 PolarHBondContact O-N 3.03Å; Q69-T72 VanDerWaalsContact O-N 3.12Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.02Å; T72-E75 PolarHBondContact O-N 2.77Å; T72-S76 WeakPolarHBondContact O-CB 3Å; T72-S76 PolarHBondContact O-N 3.24Å; T72-S76 PolarHBondContact O-OG 3.5Å; T72-S76 VanDerWaalsContact O-OG 3.11Å
73D98Very high98Very high4 Ų456.5 Ų56.52%0.02129%0.288CS..Hα-helixtrans-67.7-35.4179.6-79.712.5000112.2S10 F21 Q69 Q71 E75 S76 L77 L94S10-D73 WeakPolarHBondContact CB-OD2 3.21Å; S10-D73 WeakPolarHBondContact OG-CB 3.13Å; S10-D73 PolarHBondContact OG-OD2 2.86Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.3Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.41Å; Q69-D73 PolarHBondContact NE2-OD1 2.98Å; Q69-D73 WeakPolarHBondContact O-CB 3.25Å; Q69-D73 PolarHBondContact O-N 3.03Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 3.49Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 3.07Å; D73-S76 PolarHBondContact O-N 3.28Å; D73-L77 WeakPolarHBondContact O-CB 3.48Å; D73-L77 VanDerWaalsContact O-CG 3.31Å; D73-L77 WeakPolarHBondContact O-CG 2.84Å; D73-L77 PolarHBondContact O-N 3.26Å; D73-L94 HydrophobicContact CB-CD2 4.37Å
74R97.8Very high98Very high62 Ų6259.2 Ų59.223%0.23430%0.298CS..Hα-helixtrans-58.5-44.3171.9175.6-167.5-177.6-164.82.3111.5E18 P19 A70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NE 3.25Å; E18-R74 VanDerWaalsContact CD-NH2 3.29Å; E18-R74 IonicContact OE1-CZ 3.14Å; E18-R74 IonicContact OE1-NE 2.75Å; E18-R74 PolarHBondContact OE1-NE 2.92Å; E18-R74 IonicContact OE1-NH1 3.66Å; E18-R74 IonicContact OE1-NH2 3.51Å; E18-R74 PolarHBondContact OE1-NH2 2.88Å; E18-R74 VanDerWaalsContact OE2-CD 3.26Å; E18-R74 WeakPolarHBondContact OE2-CD 3.48Å; E18-R74 IonicContact OE2-CZ 3.4Å; E18-R74 IonicContact OE2-NE 2.63Å; E18-R74 PolarHBondContact OE2-NE 2.63Å; E18-R74 IonicContact OE2-NH2 2.83Å; E18-R74 PolarHBondContact OE2-NH2 2.89Å; P19-R74 HydrophobicContact CG-CB 4.3Å; P19-R74 HydrophobicContact CG-CG 4.22Å; A70-R74 WeakPolarHBondContact O-CB 3.26Å; A70-R74 PolarHBondContact O-N 3.07Å; A70-R74 VanDerWaalsContact O-N 3.1Å; Q71-R74 WeakPolarHBondContact O-CB 3.18Å; Q71-R74 PolarHBondContact O-N 2.89Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.02Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 WeakPolarHBondContact O-CG 3.39Å; R74-R78 PolarHBondContact O-N 2.89Å
75E97.8Very high97.9Very high117 Ų11760.8 Ų60.855%0.54731%0.31SS..Hα-helixtrans-68.8-42.7175.8-69-178.5-179.800111.8Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3Å; Q71-E75 VanDerWaalsContact O-N 3.13Å; T72-E75 PolarHBondContact O-N 2.77Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 3.07Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.38Å; E75-R78 WeakPolarHBondContact O-CB 3.14Å; E75-R78 PolarHBondContact O-N 2.89Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.22Å; E75-N79 PolarHBondContact O-ND2 2.97Å
76S98.1Very high97.9Very high39 Ų3959.9 Ų59.927%0.27330%0.304SS..Hα-helixtrans-57.2-44.7175-680000112.1T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3Å; T72-S76 PolarHBondContact O-N 3.24Å; T72-S76 PolarHBondContact O-OG 3.5Å; T72-S76 VanDerWaalsContact O-OG 3.11Å; D73-S76 PolarHBondContact O-N 3.28Å; S76-R78 VanDerWaalsContact C-N 3.3Å; S76-R78 PolarHBondContact O-N 2.66Å; S76-N79 PolarHBondContact O-N 2.78Å; S76-L80 WeakPolarHBondContact O-CB 3.39Å; S76-L80 VanDerWaalsContact O-CG 3.23Å; S76-L80 WeakPolarHBondContact O-CG 3.13Å; S76-L80 PolarHBondContact O-N 3.24Å
77L98.3Very high97.7Very high9 Ų963.3 Ų63.35%0.04733%0.329CS..Hα-helixtrans-59.5-38.2175.8-78.6167.4000112.4P19 D73 E75 R81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.74Å; D73-L77 WeakPolarHBondContact O-CB 3.48Å; D73-L77 VanDerWaalsContact O-CG 3.31Å; D73-L77 WeakPolarHBondContact O-CG 2.84Å; D73-L77 PolarHBondContact O-N 3.26Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.38Å; L77-R81 WeakPolarHBondContact O-CB 3.21Å; L77-R81 PolarHBondContact O-N 2.73Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.32Å; L77-L94 HydrophobicContact CD2-CB 3.72Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L77-Y117 HydrophobicContact CD2-CE2 4.03Å
78R96.8Very high97.4Very high126 Ų12665.9 Ų65.948%0.47534%0.342SS..Hα-helixtrans-67.5-42.9174.9-68.7173.5179.4162.5-0.5111.8R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 WeakPolarHBondContact O-CG 3.39Å; R74-R78 PolarHBondContact O-N 2.89Å; E75-R78 WeakPolarHBondContact O-CB 3.14Å; E75-R78 PolarHBondContact O-N 2.89Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.3Å; S76-R78 PolarHBondContact O-N 2.66Å; R78-G82 PolarHBondContact O-N 3.22Å
79N97.6Very high97.1Very high83 Ų8367.2 Ų67.244%0.44435%0.354SS..Hα-helixtrans-64.7-47.3178.6-71.1-31.1000111.6E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.22Å; E75-N79 PolarHBondContact O-ND2 2.97Å; S76-N79 PolarHBondContact O-N 2.78Å; N79-R81 PolarHBondContact O-N 3.39Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.43Å; N79-G82 PolarHBondContact O-N 2.99Å; N79-G82 VanDerWaalsContact O-N 3.07Å; N79-Y83 WeakPolarHBondContact O-CD1 3.18Å; N79-Y83 PolarHBondContact O-N 3.06Å
80L98.2Very high96.9Very high7 Ų766.8 Ų66.84%0.03736%0.358CS..Hα-helixtrans-59.9-46.6179.1-71.8165.4000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.39Å; S76-L80 VanDerWaalsContact O-CG 3.23Å; S76-L80 WeakPolarHBondContact O-CG 3.13Å; S76-L80 PolarHBondContact O-N 3.24Å; L80-G82 PolarHBondContact O-N 3.4Å; L80-Y83 PolarHBondContact O-N 3.33Å; L80-Y84 HydrophobicContact CD2-CE2 4.25Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.43Å; L80-Y84 PolarHBondContact O-N 3.15Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 4.2Å; L80-L94 HydrophobicContact CD1-CG 4.42Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 3.96Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.91Å; L80-Y117 HydrophobicContact CD1-CG 4.08Å; L80-Y117 HydrophobicContact CD2-CG 4.5Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.37Å; L80-Y122 HydrophobicContact CD2-CD2 4.09Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.47Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.47Å
81R97.2Very high96.8Very high70 Ų7069.4 Ų69.426%0.26438%0.375SS..Hα-helixtrans-53.2-41.8173.8-172.6-173.967.2167.911.8111.8L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.21Å; L77-R81 PolarHBondContact O-N 2.73Å; L77-R81 VanDerWaalsContact O-N 3.13Å; N79-R81 PolarHBondContact O-N 3.39Å; R81-N85 PolarHBondContact O-N 3.38Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.28Å; R81-Q86 PolarHBondContact O-N 2.84Å; R81-E88 IonicContact CZ-OE1 3.29Å; R81-E88 VanDerWaalsContact CZ-OE1 3.29Å; R81-E88 VanDerWaalsContact NH1-CG 3.26Å; R81-E88 IonicContact NH1-OE1 2.69Å; R81-E88 PolarHBondContact NH1-OE1 2.94Å; R81-E88 VanDerWaalsContact NH1-OE1 3.09Å; R81-E88 IonicContact NH2-OE1 2.72Å; R81-E88 PolarHBondContact NH2-OE1 2.82Å
82G97.4Very high96.9Very high42 Ų4265.5 Ų65.543%0.43336%0.357SS..Hα-helixtrans-65.9-44.6174.900000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.22Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.43Å; N79-G82 PolarHBondContact O-N 2.99Å; N79-G82 VanDerWaalsContact O-N 3.07Å; L80-G82 PolarHBondContact O-N 3.4Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 2.88Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.26Å
83Y98.1Very high96.9Very high56 Ų5664 Ų6422%0.2235%0.347CS..Hα-helixtrans-62.4-34.8179.5-63.6-9.6000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.18Å; N79-Y83 PolarHBondContact O-N 3.06Å; L80-Y83 PolarHBondContact O-N 3.33Å; Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CD2-CD1 4.45Å; Y83-I141 HydrophobicContact CE1-CG2 4.22Å; Y83-I141 HydrophobicContact CE2-CB 4.24Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.16Å; Y83-K145 PolarHBondContact OH-NZ 3.11Å
84Y98Very high96.9Very high67 Ų6764 Ų6426%0.26335%0.348SS..THydrogen-bonded Turntrans-92.84.4178.2-69.4-74000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.25Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.43Å; L80-Y84 PolarHBondContact O-N 3.15Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.15Å; Y84-Q86 PolarHBondContact O-N 3.15Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4.02Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.09Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.25Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.97Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.76Å; Y84-D136 PolarHBondContact OH-OD2 3.37Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.9Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.1Very high97Very high151 Ų15164.7 Ų64.781%0.80735%0.353SS*.THydrogen-bonded Turntrans51.239.3-177.3-58.9-58.3000113.4R81 G82R81-N85 PolarHBondContact O-N 3.38Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 2.88Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.26Å
86Q97.4Very high97Very high59 Ų5959.5 Ų59.528%0.27633%0.33SS..  trans-87.2152.2-176.2-71167-31.300112.1R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.28Å; R81-Q86 PolarHBondContact O-N 2.84Å; Y84-Q86 PolarHBondContact O-N 3.15Å; Q86-H92 PolarHBondContact NE2-CE1 3.45Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-ND1 2.86Å; Q86-Y117 PolarHBondContact OE1-OH 2.96Å; Q86-D118 PolarHBondContact NE2-OD2 3.35Å
87S95.1Very high97Very high78 Ų7858.2 Ų58.255%0.54532%0.32SS..  trans-70.6156.4-179.2780000113.1A89 G90S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 2.88Å; S87-G90 PolarHBondContact O-N 2.85Å
88E91.6Very high97Very high138 Ų13858.9 Ų58.965%0.64532%0.322SS*.THydrogen-bonded Turntrans-71.2-20177.2-52.1-148.8119.200114.6P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.12Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; R81-E88 IonicContact CZ-OE1 3.29Å; R81-E88 VanDerWaalsContact CZ-OE1 3.29Å; R81-E88 VanDerWaalsContact NH1-CG 3.26Å; R81-E88 IonicContact NH1-OE1 2.69Å; R81-E88 PolarHBondContact NH1-OE1 2.94Å; R81-E88 VanDerWaalsContact NH1-OE1 3.09Å; R81-E88 IonicContact NH2-OE1 2.72Å; R81-E88 PolarHBondContact NH2-OE1 2.82Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A92.3Very high97.1Very high87 Ų8752.9 Ų52.972%0.71930%0.299SS*.THydrogen-bonded Turntrans-79.5-14.8-178.100000113.1S87S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 2.88Å
90G93.6Very high97.2Very high23 Ų2348.9 Ų48.924%0.23728%0.278CS..  trans-74.9134.3-179.700000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.28Å; S87-G90 PolarHBondContact O-N 2.85Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.82Å
91S97.3Very high97.2Very high72 Ų7250 Ų5050%0.50328%0.284SS..  trans-83.3133.4164.1179.90000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.47Å; S12-S91 PolarHBondContact O-OG 2.81Å
92H98.4Very high97.3Very high17 Ų1746.8 Ų46.88%0.07927%0.272CS..  trans-132149.6-175.1-64.1-74.1000110.4V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.43Å; S12-H92 PolarHBondContact N-O 2.79Å; S12-H92 PolarHBondContact OG-N 3.43Å; S12-H92 PolarHBondContact OG-O 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.32Å; Q86-H92 PolarHBondContact NE2-CE1 3.45Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-ND1 2.86Å; G90-H92 PolarHBondContact O-CD2 2.82Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.39Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 2.86Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 2.84Å; H92-D118 IonicContact CG-OD1 3.09Å; H92-D118 IonicContact CG-OD2 2.78Å; H92-D118 IonicContact ND1-OD1 3.74Å; H92-D118 IonicContact ND1-OD2 2.76Å; H92-D118 PolarHBondContact ND1-OD2 3.02Å
93T98.7Very high97.2Very high36 Ų3645 Ų4522%0.22125%0.253CS..EExtended strand (participates in β ladder)trans-122.1123.2-176.8-58.10000110.5T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.06Å; S10-T93 CarbonylContact O-C 3.56Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; V11-T93 HydrophobicContact CG2-CG2 4.14Å; T93-Q95 HydrophobicContact CG2-CG 3.9Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.46Å; T93-Y117 WeakPolarHBondContact O-CD2 3.46Å; T93-D118 PolarHBondContact N-OD1 2.93Å; T93-D118 PolarHBondContact O-N 3.12Å
94L98.8Very high97.1Very high6 Ų648.1 Ų48.13%0.03128%0.28CS..EExtended strand (participates in β ladder)trans-104.1129.1168.3174.161.2000108.2S10 D73 L77 L80 Y115 A116S10-L94 PolarHBondContact N-O 2.93Å; S10-L94 PolarHBondContact O-N 3.21Å; D73-L94 HydrophobicContact CB-CD2 4.37Å; L77-L94 HydrophobicContact CD2-CB 3.72Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 4.2Å; L80-L94 HydrophobicContact CD1-CG 4.42Å; L94-Y115 HydrophobicContact CD1-CD1 4.34Å; L94-A116 WeakPolarHBondContact CD1-O 3.29Å
95Q98.8Very high96.9Very high76 Ų7649.8 Ų49.836%0.35529%0.294SS..EExtended strand (participates in β ladder)trans-123.8147.2175.5-68173.3-74.400109.8Y8 T9 T93 Y115 A116Y8-Q95 VanDerWaalsContact O-CA 3.3Å; Y8-Q95 WeakPolarHBondContact O-CA 3.33Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å; T93-Q95 HydrophobicContact CG2-CG 3.9Å; Q95-Y115 CarbonylContact O-C 3.47Å; Q95-Y115 VanDerWaalsContact O-CA 3.31Å; Q95-Y115 WeakPolarHBondContact O-CA 3.15Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.48Å; Q95-A116 PolarHBondContact O-N 3.08Å
96S98.4Very high96.7Very high7 Ų743.3 Ų43.35%0.04926%0.262CS..EExtended strand (participates in β ladder)trans-136.1151.1165.670.80000111.3F7 Y8 Q114F7-S96 WeakPolarHBondContact CA-O 3.4Å; Y8-S96 WeakPolarHBondContact CB-OG 3.39Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.31Å; Y8-S96 PolarHBondContact N-O 2.89Å; Y8-S96 PolarHBondContact O-N 3.15Å; Y8-S96 VanDerWaalsContact O-N 3.07Å; S96-Q114 CarbonylContact C-O 3.44Å; S96-Q114 WeakPolarHBondContact CA-O 3.48Å; S96-Q114 WeakPolarHBondContact CB-O 3.46Å
97M98.6Very high96.7Very high13 Ų1348.8 Ų48.86%0.06428%0.28CS..EExtended strand (participates in β ladder)trans-132127.4170.1-175.4-74.9-72.600108R5 Y6 F7 H112 D113 Q114R5-M97 WeakPolarHBondContact CD-SD 3.24Å; Y6-M97 WeakPolarHBondContact O-CA 3.18Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.12Å; F7-M97 HydrophobicContact CE1-CG 3.37Å; F7-M97 HydrophobicContact CG-CG 4.43Å; F7-M97 HydrophobicContact CZ-CG 3.97Å; M97-H112 HydrophobicContact CE-CB 3.78Å; M97-H112 HydrophobicContact SD-CB 4.05Å; M97-D113 WeakPolarHBondContact O-CA 3.49Å; M97-Q114 HydrophobicContact CB-CG 3.93Å; M97-Q114 HydrophobicContact CE-CG 3.96Å; M97-Q114 PolarHBondContact N-O 3.19Å; M97-Q114 PolarHBondContact O-N 3.47Å
98Y98.7Very high96.8Very high22 Ų2247.4 Ų47.49%0.08627%0.267CS..EExtended strand (participates in β ladder)trans-141.5156.9172.170-87.3000110.6Y6 Y8 H112 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CD2 4.42Å; Y6-Y98 AromaticContact CD2-CE2 3.63Å; Y6-Y98 HydrophobicContact CD2-CE2 3.63Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CE2-CE2 4.44Å; Y6-Y98 HydrophobicContact CG-CE1 4.38Å; Y6-Y98 HydrophobicContact CG-CE2 4.06Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 3.13Å; Y6-Y98 PolarHBondContact O-N 3.4Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å; Y8-Y98 HydrophobicContact CD1-CE1 4.49Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CE1 3.46Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.46Å; Y8-Y98 AromaticContact CZ-CZ 3.87Å; Y8-Y98 PolarHBondContact OH-OH 3.15Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.47Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.48Å; Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.77Å; Y98-Y158 HydrophobicContact CE2-CE1 3.77Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å
99G98.7Very high97.1Very high0 Ų046.3 Ų46.30%027%0.265CS..EExtended strand (participates in β ladder)trans164.7178.6-173.100000113.8M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.27Å; G99-H112 PolarHBondContact N-O 2.86Å; G99-H112 PolarHBondContact O-N 3.31Å; G99-L159 WeakPolarHBondContact O-CD2 3.22Å
100C98.8Very high97.4Very high0 Ų046.7 Ų46.70%025%0.247CC..EExtended strand (participates in β ladder)trans-132.5143.4-179.551.10000110.8S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.21Å; M4-C100 PolarHBondContact N-O 3.37Å; M4-C100 PolarHBondContact O-N 2.82Å; C100-L108 HydrophobicContact CB-CD1 3.55Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.28Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.23Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.05Å
101D98.6Very high97.6Very high31 Ų3145.8 Ų45.817%0.16624%0.239CC..EExtended strand (participates in β ladder)trans-106135.5169-50.7-34.1000108.2H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.52Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; S3-D101 VanDerWaalsContact CB-OD1 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å; R5-D101 IonicContact CZ-OD1 3.69Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 IonicContact NH2-OD1 3.72Å; R5-D101 PolarHBondContact NH2-OD1 2.86Å; R5-D101 IonicContact NH2-OD2 3.69Å; D101-L109 PolarHBondContact O-N 3.42Å; D101-R110 HydrophobicContact CB-CB 4.38Å; D101-R110 PolarHBondContact N-O 2.89Å; D101-R110 PolarHBondContact O-N 3.38Å; D101-H112 IonicContact OD1-NE2 3.69Å; D101-H112 IonicContact OD2-CD2 3.71Å; D101-H112 IonicContact OD2-CE1 3.46Å; D101-H112 IonicContact OD2-NE2 3.62Å; D101-H112 PolarHBondContact OD2-NE2 3.3Å
102V98.3Very high97.7Very high2 Ų243.6 Ų43.61%0.01222%0.22CC..EExtended strand (participates in β ladder)trans-121.2144.6179.3-60.50000112.2S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.55Å; S1-V102 WeakPolarHBondContact CA-O 3.33Å; S1-V102 WeakPolarHBondContact CB-O 3.2Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.49Å; H2-V102 PolarHBondContact O-N 3.4Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; V102-R107 WeakPolarHBondContact CB-O 3.5Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97Very high97.7Very high3 Ų342.9 Ų42.93%0.03122%0.217CC..  trans-76.2175.6177.700000112.6D105 G106 R107 L109G103-D105 PolarHBondContact O-N 2.84Å; G103-G106 WeakPolarHBondContact O-CA 3.4Å; G103-G106 PolarHBondContact O-N 2.84Å; G103-R107 PolarHBondContact N-O 2.85Å; G103-L109 VanDerWaalsContact CA-CD1 3.48Å
104P94.4Very high97.7Very high122 Ų12245.4 Ų45.479%0.79223%0.226SC*.THydrogen-bonded Turntrans-59.7-25.4173.8-22.634.2000113.6G106P104-G106 PolarHBondContact O-N 2.75Å
105D94.3Very high97.7Very high103 Ų10346.3 Ų46.355%0.55123%0.229SC*.THydrogen-bonded Turntrans-80.73.1173.467.9-12.9000113.1G103 R107G103-D105 PolarHBondContact O-N 2.84Å; D105-R107 HydrophobicContact CB-CG 4.47Å; D105-R107 PolarHBondContact O-N 3.38Å; D105-R107 WeakPolarHBondContact OD1-CB 3.34Å; D105-R107 PolarHBondContact OD1-N 2.79Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.36Å
106G92.9Very high97.7Very high14 Ų1443.5 Ų43.514%0.14422%0.219CC..SBendtrans71.63.4-177.900000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.4Å; G103-G106 PolarHBondContact O-N 2.84Å; P104-G106 PolarHBondContact O-N 2.75Å; G106-V164 WeakPolarHBondContact O-CG1 3.49Å; G106-R168 VanDerWaalsContact O-CZ 3.24Å; G106-R168 PolarHBondContact O-NE 2.9Å; G106-R168 PolarHBondContact O-NH2 2.63Å
107R96.6Very high97.7Very high174 Ų17443.6 Ų43.666%0.65722%0.218SC*.  trans-80.9152.3-179.2-59.9-177.995.8116.11.9110.6V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; V102-R107 WeakPolarHBondContact CB-O 3.5Å; G103-R107 PolarHBondContact N-O 2.85Å; D105-R107 HydrophobicContact CB-CG 4.47Å; D105-R107 PolarHBondContact O-N 3.38Å; D105-R107 WeakPolarHBondContact OD1-CB 3.34Å; D105-R107 PolarHBondContact OD1-N 2.79Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.36Å; R107-L109 PolarHBondContact O-N 2.75Å
108L98.2Very high97.7Very high49 Ų4946 Ų4626%0.25723%0.232SC..EExtended strand (participates in β ladder)trans-58.1124.4174.9-175.770000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.55Å; L108-R110 WeakPolarHBondContact CD1-O 3.2Å; L108-L129 HydrophobicContact CD2-CD1 4.15Å; L108-E160 HydrophobicContact CD2-CB 4.44Å; L108-E160 HydrophobicContact CD2-CG 3.71Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 3.95Å
109L97.9Very high97.6Very high115 Ų11547.9 Ų47.960%0.60226%0.257SS*.EExtended strand (participates in β ladder)trans-95.1-43.7168.5-68.8177.7000111D101 G103 R107D101-L109 PolarHBondContact O-N 3.42Å; G103-L109 VanDerWaalsContact CA-CD1 3.48Å; R107-L109 PolarHBondContact O-N 2.75Å
110R98Very high97.6Very high95 Ų9555.5 Ų55.536%0.35829%0.291SS..EExtended strand (participates in β ladder)trans-153.6136.6-176.6-173.6175.6-175.9113.65.5111.2C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.28Å; D101-R110 HydrophobicContact CB-CB 4.38Å; D101-R110 PolarHBondContact N-O 2.89Å; D101-R110 PolarHBondContact O-N 3.38Å; L108-R110 WeakPolarHBondContact CD1-O 3.2Å; R110-H112 WeakPolarHBondContact CD-CE1 3.41Å; R110-H112 PolarHBondContact NE-CE1 2.86Å; R110-E127 VanDerWaalsContact CZ-CD 3.47Å; R110-E127 VanDerWaalsContact CZ-CG 3.43Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NH1-OE1 3.6Å; R110-E127 PolarHBondContact NH1-OE1 3.28Å; R110-E127 IonicContact NH1-OE2 3.97Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 3.48Å
111G98.5Very high97.6Very high5 Ų561.9 Ų61.95%0.05233%0.325CS..EExtended strand (participates in β ladder)trans-102.5149.1166.500000110.9
112H98.6Very high97.7Very high25 Ų2560.8 Ų60.812%0.11632%0.318CS..EExtended strand (participates in β ladder)trans-129.7138179.1-55.9-94.4000109.7R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 3.08Å; M97-H112 HydrophobicContact CE-CB 3.78Å; M97-H112 HydrophobicContact SD-CB 4.05Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.47Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.48Å; G99-H112 PolarHBondContact N-O 2.86Å; G99-H112 PolarHBondContact O-N 3.31Å; D101-H112 IonicContact OD1-NE2 3.69Å; D101-H112 IonicContact OD2-CD2 3.71Å; D101-H112 IonicContact OD2-CE1 3.46Å; D101-H112 IonicContact OD2-NE2 3.62Å; D101-H112 PolarHBondContact OD2-NE2 3.3Å; R110-H112 WeakPolarHBondContact CD-CE1 3.41Å; R110-H112 PolarHBondContact NE-CE1 2.86Å
113D98.6Very high97.7Very high2 Ų260.9 Ų60.91%0.01132%0.318CS..EExtended strand (participates in β ladder)trans-154.3105.7165.2-173.819.2000108.3M97 Y115 L125 R155M97-D113 WeakPolarHBondContact O-CA 3.49Å; D113-Y115 VanDerWaalsContact OD1-CE2 3.24Å; D113-Y115 WeakPolarHBondContact OD1-CE2 3.47Å; D113-L125 HydrophobicContact CB-CB 3.95Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 WeakPolarHBondContact O-CB 3.11Å; D113-L125 PolarHBondContact O-N 2.92Å; D113-R155 WeakPolarHBondContact OD2-CD 3.49Å; D113-R155 VanDerWaalsContact OD2-CG 3.29Å; D113-R155 WeakPolarHBondContact OD2-CG 3.4Å; D113-R155 IonicContact OD2-CZ 3.96Å; D113-R155 IonicContact OD2-NE 2.99Å; D113-R155 PolarHBondContact OD2-NE 3.45Å
114Q98.6Very high97.8Very high89 Ų8962.2 Ų62.242%0.41633%0.329SS..EExtended strand (participates in β ladder)trans-137.3146-174.165.7-174.817.700111.5S96 M97 A124S96-Q114 CarbonylContact C-O 3.44Å; S96-Q114 WeakPolarHBondContact CA-O 3.48Å; S96-Q114 WeakPolarHBondContact CB-O 3.46Å; M97-Q114 HydrophobicContact CB-CG 3.93Å; M97-Q114 HydrophobicContact CE-CG 3.96Å; M97-Q114 PolarHBondContact N-O 3.19Å; M97-Q114 PolarHBondContact O-N 3.47Å; Q114-A124 HydrophobicContact CB-CB 3.95Å
115Y98.8Very high98Very high25 Ų2557.1 Ų57.110%0.09830%0.295CS..EExtended strand (participates in β ladder)trans-125.9142.5-177.2-67.8-101.3000110.4L94 Q95 D113 Y122 I123 W146 R155L94-Y115 HydrophobicContact CD1-CD1 4.34Å; Q95-Y115 CarbonylContact O-C 3.47Å; Q95-Y115 VanDerWaalsContact O-CA 3.31Å; Q95-Y115 WeakPolarHBondContact O-CA 3.15Å; D113-Y115 VanDerWaalsContact OD1-CE2 3.24Å; D113-Y115 WeakPolarHBondContact OD1-CE2 3.47Å; Y115-Y122 WeakPolarHBondContact O-CB 3.49Å; Y115-Y122 PolarHBondContact O-N 2.84Å; Y115-I123 HydrophobicContact CD2-CG2 4.1Å; Y115-I123 HydrophobicContact CG-CG2 4.35Å; Y115-I123 PolarHBondContact N-O 2.83Å; Y115-I123 PolarHBondContact O-N 3.49Å; Y115-W146 AromaticContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CZ3 4.22Å; Y115-W146 HydrophobicContact CE1-CH2 4.45Å; Y115-W146 AromaticContact CE2-CH2 3.46Å; Y115-W146 HydrophobicContact CE2-CH2 3.46Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.46Å; Y115-W146 AromaticContact CE2-CZ3 3.97Å; Y115-W146 HydrophobicContact CE2-CZ3 3.97Å; Y115-W146 HydrophobicContact CG-CH2 4.5Å; Y115-W146 AromaticContact CZ-CH2 3.79Å; Y115-R155 PolarHBondContact OH-NH2 3.31Å
116A98.9Very high98.2Very high17 Ų1754.3 Ų54.314%0.1428%0.28CS..EExtended strand (participates in β ladder)trans-129.8146.1174.400000110.6L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.29Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.48Å; Q95-A116 PolarHBondContact O-N 3.08Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.36Å
117Y98.8Very high98.4Very high9 Ų960 Ų604%0.03530%0.303CS..EExtended strand (participates in β ladder)trans-127.8127.2177.1-172.9-122.5000110.2L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.03Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 3.96Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.91Å; L80-Y117 HydrophobicContact CD1-CG 4.08Å; L80-Y117 HydrophobicContact CD2-CG 4.5Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 2.96Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.39Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 2.86Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.46Å; T93-Y117 WeakPolarHBondContact O-CD2 3.46Å; Y117-G119 PolarHBondContact O-N 3.21Å; Y117-K120 PolarHBondContact N-O 2.66Å; Y117-K120 PolarHBondContact O-N 3.5Å; Y117-K120 VanDerWaalsContact O-N 3.08Å
118D98.4Very high98.5Very high65 Ų6555.5 Ų55.535%0.34829%0.292SS..THydrogen-bonded Turntrans49.240.2-174.4-66.3-22.6000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.35Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 2.84Å; H92-D118 IonicContact CG-OD1 3.09Å; H92-D118 IonicContact CG-OD2 2.78Å; H92-D118 IonicContact ND1-OD1 3.74Å; H92-D118 IonicContact ND1-OD2 2.76Å; H92-D118 PolarHBondContact ND1-OD2 3.02Å; T93-D118 PolarHBondContact N-OD1 2.93Å; T93-D118 PolarHBondContact O-N 3.12Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3Å
119G97.8Very high98.5Very high60 Ų6053.7 Ų53.762%0.61928%0.283SS*.THydrogen-bonded Turntrans78.48.2176.900000115.3Y117Y117-G119 PolarHBondContact O-N 3.21Å
120K98.6Very high98.5Very high161 Ų16156.1 Ų56.170%0.728%0.284SS*.EExtended strand (participates in β ladder)trans-114.8147.4175.9-64.2179-178.8177.90110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.36Å; Y117-K120 PolarHBondContact N-O 2.66Å; Y117-K120 PolarHBondContact O-N 3.5Å; Y117-K120 VanDerWaalsContact O-N 3.08Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3Å; K120-Y122 PolarHBondContact O-N 3.45Å
121D98.8Very high98.5Very high133 Ų13353.4 Ų53.471%0.71128%0.279SS*.EExtended strand (participates in β ladder)trans-54.1137.5173.6-65.9-13.4000110.6A135D121-A135 HydrophobicContact CB-CB 4.25Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å
122Y98.8Very high98.5Very high9 Ų953.6 Ų53.64%0.03528%0.278CS..EExtended strand (participates in β ladder)trans-115.6-65.2178.8-178.7-109.9000110.5L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.37Å; L80-Y122 HydrophobicContact CD2-CD2 4.09Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.47Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.47Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4.02Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.09Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.25Å; Y115-Y122 WeakPolarHBondContact O-CB 3.49Å; Y115-Y122 PolarHBondContact O-N 2.84Å; K120-Y122 PolarHBondContact O-N 3.45Å; Y122-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 PolarHBondContact O-N 3.4Å; Y122-A138 HydrophobicContact CE2-CB 4.47Å; Y122-A138 PolarHBondContact OH-O 3.2Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.49Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.37Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.1Å
123I98.8Very high98.5Very high3 Ų356.1 Ų56.12%0.01530%0.296CS..EExtended strand (participates in β ladder)trans-149.5142.2178.3-163.4173.2000110.4Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.1Å; Y115-I123 HydrophobicContact CG-CG2 4.35Å; Y115-I123 PolarHBondContact N-O 2.83Å; Y115-I123 PolarHBondContact O-N 3.49Å; I123-W132 HydrophobicContact CD1-CB 4.06Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.17Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; I123-T133 WeakPolarHBondContact CA-O 3.38Å; I123-T133 WeakPolarHBondContact CG1-O 3.45Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.84Å; I123-W146 HydrophobicContact CD1-CE3 4.19Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å
124A98.8Very high98.5Very high31 Ų3157.1 Ų57.126%0.25630%0.304SS..EExtended strand (participates in β ladder)trans-135.3141.6178.800000112Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.95Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.24Å; A124-T133 PolarHBondContact N-O 3.33Å; A124-T133 PolarHBondContact O-N 2.97Å
125L98.8Very high98.5Very high15 Ų1555.7 Ų55.78%0.07931%0.308CS..EExtended strand (participates in β ladder)trans-72.5129.6170.5-17566.4000108.8D113 L129 W132 A152 R155 L159D113-L125 HydrophobicContact CB-CB 3.95Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 WeakPolarHBondContact O-CB 3.11Å; D113-L125 PolarHBondContact O-N 2.92Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.25Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.83Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; L125-A152 HydrophobicContact CD1-CB 3.94Å; L125-R155 HydrophobicContact CD2-CB 4.08Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å
126N98.7Very high98.5Very high44 Ų4457.1 Ų57.124%0.23532%0.317CS..  trans-74.4163.7179.2-66.2-29000111.3D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.1Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 WeakPolarHBondContact O-CA 3.48Å; N126-L129 PolarHBondContact O-N 2.66Å; N126-S131 WeakPolarHBondContact CB-O 3.47Å; N126-S131 WeakPolarHBondContact CB-OG 3.3Å; N126-S131 PolarHBondContact N-O 3.19Å; N126-S131 PolarHBondContact ND2-O 3.13Å; N126-S131 PolarHBondContact ND2-OG 2.89Å; N126-T133 PolarHBondContact ND2-OG1 2.86Å; N126-T133 PolarHBondContact OD1-OG1 3.19Å
127E97.8Very high98.5Very high134 Ų13461.6 Ų61.663%0.62634%0.343SS*.THydrogen-bonded Turntrans-59.9-23-178.7-68178.8-158.400114R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.47Å; R110-E127 VanDerWaalsContact CZ-CG 3.43Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NH1-OE1 3.6Å; R110-E127 PolarHBondContact NH1-OE1 3.28Å; R110-E127 IonicContact NH1-OE2 3.97Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 3.48Å; E127-L129 PolarHBondContact O-N 2.82Å
128D97.8Very high98.4Very high80 Ų8061.5 Ų61.543%0.42834%0.344SS..THydrogen-bonded Turntrans-70.5-8.8174.568.94.4000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 3.1Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.48Å; D128-R130 PolarHBondContact O-N 2.9Å; D128-R130 PolarHBondContact OD1-N 3.19Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.63Å; D128-S131 PolarHBondContact OD1-OG 2.82Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.35Å; D128-S131 PolarHBondContact OD2-OG 2.96Å
129L98.3Very high98.4Very high10 Ų1058.4 Ų58.45%0.05233%0.327CS..SBendtrans5328.9-174.7-53.2-177.9000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.25Å; N126-L129 WeakPolarHBondContact O-CA 3.48Å; N126-L129 PolarHBondContact O-N 2.66Å; E127-L129 PolarHBondContact O-N 2.82Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.83Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.28Å
130R97.9Very high98.5Very high166 Ų16659.1 Ų59.163%0.62631%0.314SS*.SBendtrans-134.7-31.7-173.5-71.4167.7-173.9-99.410112.7D128 A152D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.48Å; D128-R130 PolarHBondContact O-N 2.9Å; D128-R130 PolarHBondContact OD1-N 3.19Å; R130-A152 WeakPolarHBondContact O-CB 3.43Å
131S98.2Very high98.5Very high38 Ų3854.4 Ų54.427%0.26630%0.296SS..  trans-116.8161.9-177.862.90000111.8N126 D128N126-S131 WeakPolarHBondContact CB-O 3.47Å; N126-S131 WeakPolarHBondContact CB-OG 3.3Å; N126-S131 PolarHBondContact N-O 3.19Å; N126-S131 PolarHBondContact ND2-O 3.13Å; N126-S131 PolarHBondContact ND2-OG 2.89Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.63Å; D128-S131 PolarHBondContact OD1-OG 2.82Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.35Å; D128-S131 PolarHBondContact OD2-OG 2.96Å
132W98.8Very high98.5Very high9 Ų948.9 Ų48.93%0.03427%0.267CS..EExtended strand (participates in β ladder)trans-119.4147.7-178.8-60.189.6000110.7I123 A124 L125 Q143 W146 A151 A152 R155I123-W132 HydrophobicContact CD1-CB 4.06Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.17Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.24Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.83Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; W132-Q143 HydrophobicContact CB-CG 4.22Å; W132-Q143 PolarHBondContact O-NE2 2.88Å; W132-Q143 VanDerWaalsContact O-NE2 3.1Å; W132-W146 AromaticContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CZ3 4.37Å; W132-W146 AromaticContact CE2-CE3 3.71Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.83Å; W132-W146 HydrophobicContact CE3-CZ3 3.83Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.98Å; W132-W146 HydrophobicContact CZ2-CZ3 3.98Å; W132-W146 AromaticContact CZ3-CE3 3.65Å; W132-W146 HydrophobicContact CZ3-CE3 3.65Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-A151 HydrophobicContact CZ2-CB 4.44Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; W132-R155 HydrophobicContact CH2-CG 4.34Å
133T98.8Very high98.5Very high79 Ų7950.2 Ų50.249%0.48527%0.274SS..EExtended strand (participates in β ladder)trans-108.4117.6166.9-65.80000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.38Å; I123-T133 WeakPolarHBondContact CG1-O 3.45Å; A124-T133 PolarHBondContact N-O 3.33Å; A124-T133 PolarHBondContact O-N 2.97Å; N126-T133 PolarHBondContact ND2-OG1 2.86Å; N126-T133 PolarHBondContact OD1-OG1 3.19Å
134A98.8Very high98.4Very high22 Ų2257.6 Ų57.618%0.18230%0.302CS..EExtended strand (participates in β ladder)trans-93.6133.5174.800000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.91Å; A134-Q143 HydrophobicContact CB-CB 4.35Å
135A98.6Very high98.4Very high59 Ų5961.7 Ų61.749%0.48831%0.314SS..SBendtrans-76.6-30.7-176.300000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.25Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 PolarHBondContact O-N 3.4Å
136D98.4Very high98.4Very high55 Ų5564 Ų6429%0.29432%0.321SS..SBendtrans-150-175.7-178.766.425.5000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.97Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.76Å; Y84-D136 PolarHBondContact OH-OD2 3.37Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.23Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 3.4Å; D136-A139 PolarHBondContact O-N 2.99Å; D136-A139 PolarHBondContact OD1-N 2.78Å; D136-Q140 WeakPolarHBondContact O-CG 3.19Å; D136-Q140 PolarHBondContact O-N 2.84Å
137T98.3Very high98.4Very high112 Ų11266.3 Ų66.369%0.68733%0.331SS*.Hα-helixtrans-66.7-28.2-179.151.40000113.5
138A98.1Very high98.4Very high6 Ų664.1 Ų64.15%0.0534%0.336CS..Hα-helixtrans-71.4-44.7174.400000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.9Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.47Å; Y122-A138 PolarHBondContact OH-O 3.2Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.23Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 3.4Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.44Å; A138-I141 VanDerWaalsContact O-CB 3.23Å; A138-I141 WeakPolarHBondContact O-CB 3.47Å; A138-I141 PolarHBondContact O-N 3.38Å
139A98.6Very high98.4Very high0 Ų063.4 Ų63.40%034%0.34CS..Hα-helixtrans-61-32.7175.100000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.49Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.37Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 2.99Å; D136-A139 PolarHBondContact OD1-N 2.78Å; A139-I141 PolarHBondContact O-N 3.35Å; A139-T142 WeakPolarHBondContact O-CB 3.34Å; A139-T142 PolarHBondContact O-N 2.82Å; A139-Q143 PolarHBondContact O-N 3.35Å
140Q98.8Very high98.4Very high75 Ų7570.6 Ų70.635%0.3537%0.367SS..Hα-helixtrans-60.6-26.9173.4-73.5174.41000112.9A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.91Å; D136-Q140 WeakPolarHBondContact O-CG 3.19Å; D136-Q140 PolarHBondContact O-N 2.84Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.44Å; Q140-R144 WeakPolarHBondContact O-CG 3.47Å; Q140-R144 PolarHBondContact O-N 3.13Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.4Very high98.4Very high62 Ų6263.6 Ų63.632%0.31835%0.345SS..Hα-helixtrans-65.8-45.6173.9-57.7170.9000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.18Å; Y83-I141 HydrophobicContact CD2-CD1 4.45Å; Y83-I141 HydrophobicContact CE1-CG2 4.22Å; Y83-I141 HydrophobicContact CE2-CB 4.24Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.16Å; A138-I141 VanDerWaalsContact O-CB 3.23Å; A138-I141 WeakPolarHBondContact O-CB 3.47Å; A138-I141 PolarHBondContact O-N 3.38Å; A139-I141 PolarHBondContact O-N 3.35Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.17Å
142T98.4Very high98.4Very high18 Ų1862.2 Ų62.211%0.1134%0.335CS..Hα-helixtrans-64.2-45.7175.2-680000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.1Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 3.34Å; A139-T142 PolarHBondContact O-N 2.82Å; T142-R144 PolarHBondContact O-N 3.42Å; T142-K145 WeakPolarHBondContact O-CB 3.26Å; T142-K145 PolarHBondContact O-N 3.44Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.18Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.29Å; T142-W146 HydrophobicContact CG2-CZ2 3.85Å; T142-W146 HydrophobicContact CG2-CZ3 4.44Å; T142-W146 PolarHBondContact O-N 2.83Å
143Q98.8Very high98.4Very high37 Ų3767.1 Ų67.117%0.17336%0.359CS..Hα-helixtrans-52-53.1178.7177.2173.617.500111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.84Å; W132-Q143 HydrophobicContact CB-CG 4.22Å; W132-Q143 PolarHBondContact O-NE2 2.88Å; W132-Q143 VanDerWaalsContact O-NE2 3.1Å; A134-Q143 HydrophobicContact CB-CB 4.35Å; A139-Q143 PolarHBondContact O-N 3.35Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.47Å; Q143-W146 PolarHBondContact O-N 2.84Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.39Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.17Å; Q143-E147 WeakPolarHBondContact O-CG 3.23Å; Q143-E147 PolarHBondContact O-N 3.22Å
144R98.7Very high98.3Very high158 Ų15870.4 Ų70.460%0.59637%0.369SS*.Hα-helixtrans-59.5-38.8-179.4-69.2170.5-168.8157.87.9112.4Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.47Å; Q140-R144 PolarHBondContact O-N 3.13Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 3.42Å; R144-A148 WeakPolarHBondContact O-CB 3.29Å; R144-A148 PolarHBondContact O-N 3.09Å
145K98.1Very high98.3Very high116 Ų11672.9 Ų72.950%0.50437%0.373SS..Hα-helixtrans-66-44.2176.6-71.5177.3177.6-176.60111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.11Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.17Å; T142-K145 WeakPolarHBondContact O-CB 3.26Å; T142-K145 PolarHBondContact O-N 3.44Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.47Å; K145-A148 PolarHBondContact O-N 3.35Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 2.82Å
146W98.4Very high98.3Very high65 Ų6573.5 Ų73.525%0.24636%0.363CS..Hα-helixtrans-70.5-36.5-178.7-76.59.9000112.5Y115 I123 W132 T142 Q143 A149 R150 A151Y115-W146 AromaticContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CH2 3.84Å; Y115-W146 HydrophobicContact CD2-CZ3 4.22Å; Y115-W146 HydrophobicContact CE1-CH2 4.45Å; Y115-W146 AromaticContact CE2-CH2 3.46Å; Y115-W146 HydrophobicContact CE2-CH2 3.46Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.46Å; Y115-W146 AromaticContact CE2-CZ3 3.97Å; Y115-W146 HydrophobicContact CE2-CZ3 3.97Å; Y115-W146 HydrophobicContact CG-CH2 4.5Å; Y115-W146 AromaticContact CZ-CH2 3.79Å; I123-W146 HydrophobicContact CD1-CE3 4.19Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å; W132-W146 AromaticContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CZ3 4.37Å; W132-W146 AromaticContact CE2-CE3 3.71Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.83Å; W132-W146 HydrophobicContact CE3-CZ3 3.83Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.98Å; W132-W146 HydrophobicContact CZ2-CZ3 3.98Å; W132-W146 AromaticContact CZ3-CE3 3.65Å; W132-W146 HydrophobicContact CZ3-CE3 3.65Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.18Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.29Å; T142-W146 HydrophobicContact CG2-CZ2 3.85Å; T142-W146 HydrophobicContact CG2-CZ3 4.44Å; T142-W146 PolarHBondContact O-N 2.83Å; Q143-W146 PolarHBondContact O-N 2.84Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.17Å; W146-R150 PolarHBondContact O-N 3.36Å; W146-A151 HydrophobicContact CB-CB 3.85Å; W146-A151 HydrophobicContact CD2-CB 4.42Å; W146-A151 HydrophobicContact CG-CB 3.99Å; W146-A151 PolarHBondContact O-N 3.31Å
147E98.6Very high98.3Very high92 Ų9274 Ų7443%0.4337%0.374SS..Hα-helixtrans-64.3-46.9171.9-72.8170.3174.400111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.39Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.17Å; Q143-E147 WeakPolarHBondContact O-CG 3.23Å; Q143-E147 PolarHBondContact O-N 3.22Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.11Å; E147-R150 PolarHBondContact O-N 2.95Å; E147-R150 VanDerWaalsContact O-N 3.07Å
148A98.4Very high98.3Very high88 Ų8871.2 Ų71.273%0.72735%0.352SS*.Hα-helixtrans-61-36.2176.200000112.6R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.29Å; R144-A148 PolarHBondContact O-N 3.09Å; K145-A148 PolarHBondContact O-N 3.35Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A98.1Very high98.3Very high64 Ų6471 Ų7153%0.52935%0.35SS..THydrogen-bonded Turntrans-85.8-0.7177.300000114.1K145 W146 E147 A151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 2.82Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.17Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.11Å; A149-A151 PolarHBondContact O-N 2.87Å
150R97.8Very high98.3Very high161 Ų16175.4 Ų75.461%0.60837%0.371SS*.THydrogen-bonded Turntrans52.138-174.8-56.7-179.9174.1-1564.5113.5W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.36Å; E147-R150 PolarHBondContact O-N 2.95Å; E147-R150 VanDerWaalsContact O-N 3.07Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.13Å; R150-A152 VanDerWaalsContact O-N 3.14Å; R150-E153 HydrophobicContact CB-CG 4.19Å; R150-E153 WeakPolarHBondContact CD-OE1 3.31Å; R150-E153 IonicContact NH1-OE1 3.51Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.12Å
151A97.8Very high98.2Very high20 Ų2072.8 Ų72.817%0.16536%0.364CS..Hα-helixtrans-58.9-30.6-17600000113.1W132 W146 A149 E153 Q154 R155W132-A151 HydrophobicContact CZ2-CB 4.44Å; W146-A151 HydrophobicContact CB-CB 3.85Å; W146-A151 HydrophobicContact CD2-CB 4.42Å; W146-A151 HydrophobicContact CG-CB 3.99Å; W146-A151 PolarHBondContact O-N 3.31Å; A149-A151 PolarHBondContact O-N 2.87Å; A151-E153 VanDerWaalsContact C-N 3.27Å; A151-E153 PolarHBondContact O-N 3.47Å; A151-Q154 PolarHBondContact O-N 3.23Å; A151-R155 PolarHBondContact O-N 3.3Å
152A98.4Very high98.2Very high8 Ų874 Ų747%0.06637%0.37CS..Hα-helixtrans-60.1-34.817600000112.5L125 R130 W132 R150 Q154 R155 R156L125-A152 HydrophobicContact CD1-CB 3.94Å; R130-A152 WeakPolarHBondContact O-CB 3.43Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; R150-A152 PolarHBondContact O-N 3.13Å; R150-A152 VanDerWaalsContact O-N 3.14Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.47Å; A152-R155 PolarHBondContact O-N 3.1Å; A152-R156 WeakPolarHBondContact O-CB 3.4Å; A152-R156 PolarHBondContact O-N 2.81Å
153E98.1Very high98.2Very high113 Ų11373.1 Ų73.153%0.52837%0.365SS..Hα-helixtrans-64.4-39.9179.5-63.9179.8-174.800111.4R150 A151 A157R150-E153 HydrophobicContact CB-CG 4.19Å; R150-E153 WeakPolarHBondContact CD-OE1 3.31Å; R150-E153 IonicContact NH1-OE1 3.51Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.12Å; A151-E153 VanDerWaalsContact C-N 3.27Å; A151-E153 PolarHBondContact O-N 3.47Å; E153-A157 WeakPolarHBondContact O-CB 3.49Å; E153-A157 PolarHBondContact O-N 3.35Å
154Q96.8Very high98.2Very high147 Ų14771.8 Ų71.869%0.68736%0.359SS*.Hα-helixtrans-68.1-43.6177.4-60.9179.825.300111.5A151 A152 A157 Y158A151-Q154 PolarHBondContact O-N 3.23Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.47Å; Q154-A157 PolarHBondContact O-N 3.12Å; Q154-Y158 PolarHBondContact O-N 3.29Å
155R97.9Very high98.2Very high75 Ų7569.8 Ų69.828%0.28336%0.357SS..Hα-helixtrans-62.9-44.7176.1-69.6-59.3-165.6-151.6-2.4111.7D113 Y115 L125 W132 A151 A152 A157 Y158 L159D113-R155 WeakPolarHBondContact OD2-CD 3.49Å; D113-R155 VanDerWaalsContact OD2-CG 3.29Å; D113-R155 WeakPolarHBondContact OD2-CG 3.4Å; D113-R155 IonicContact OD2-CZ 3.96Å; D113-R155 IonicContact OD2-NE 2.99Å; D113-R155 PolarHBondContact OD2-NE 3.45Å; Y115-R155 PolarHBondContact OH-NH2 3.31Å; L125-R155 HydrophobicContact CD2-CB 4.08Å; W132-R155 HydrophobicContact CH2-CG 4.34Å; A151-R155 PolarHBondContact O-N 3.3Å; A152-R155 PolarHBondContact O-N 3.1Å; R155-A157 PolarHBondContact O-N 3.02Å; R155-Y158 PolarHBondContact O-N 3.4Å; R155-L159 WeakPolarHBondContact O-CB 3.26Å; R155-L159 VanDerWaalsContact O-CG 3.22Å; R155-L159 WeakPolarHBondContact O-CG 3.4Å; R155-L159 PolarHBondContact O-N 3.08Å
156R98.4Very high98.2Very high71 Ų7166.5 Ų66.527%0.26834%0.341SS..Hα-helixtrans-58.8-45175.7-175172.9178.6-127.4-19.2112.2L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.83Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; A152-R156 WeakPolarHBondContact O-CB 3.4Å; A152-R156 PolarHBondContact O-N 2.81Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.39Å; R156-L159 PolarHBondContact O-N 3.42Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 2.63Å; R156-E160 VanDerWaalsContact CZ-OE1 3.24Å; R156-E160 IonicContact CZ-OE2 3.19Å; R156-E160 VanDerWaalsContact NE-CD 3.35Å; R156-E160 IonicContact NE-OE1 3.44Å; R156-E160 PolarHBondContact NE-OE1 3.33Å; R156-E160 IonicContact NE-OE2 3.39Å; R156-E160 PolarHBondContact NE-OE2 3Å; R156-E160 IonicContact NH2-OE1 2.62Å; R156-E160 PolarHBondContact NH2-OE1 3.39Å; R156-E160 IonicContact NH2-OE2 3.14Å; R156-E160 PolarHBondContact NH2-OE2 3.31Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 PolarHBondContact O-N 2.9Å
157A98.5Very high98.2Very high65 Ų6563.4 Ų63.454%0.53733%0.33SS..Hα-helixtrans-59.6-40.5177.700000112.6E153 Q154 R155 G161E153-A157 WeakPolarHBondContact O-CB 3.49Å; E153-A157 PolarHBondContact O-N 3.35Å; Q154-A157 PolarHBondContact O-N 3.12Å; R155-A157 PolarHBondContact O-N 3.02Å; A157-G161 PolarHBondContact O-N 3.42Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.3Very high98Very high55 Ų5564.8 Ų64.822%0.21633%0.331CS..Hα-helixtrans-66.1-47.7173.6170.6-97.4000112.1Y98 Q154 R155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.77Å; Y98-Y158 HydrophobicContact CE2-CE1 3.77Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å; Q154-Y158 PolarHBondContact O-N 3.29Å; R155-Y158 PolarHBondContact O-N 3.4Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.39Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.63Å; Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.38Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 2.62Å; Y158-C163 HydrophobicContact CD1-CB 4.19Å; Y158-C163 HydrophobicContact CE1-CB 3.73Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.44Å
159L98.6Very high97.9Very high2 Ų266.1 Ų66.11%0.0132%0.317CS..Hα-helixtrans-67.5-39-174.6-69.7169.2000112.7G99 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.22Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; R155-L159 WeakPolarHBondContact O-CB 3.26Å; R155-L159 VanDerWaalsContact O-CG 3.22Å; R155-L159 WeakPolarHBondContact O-CG 3.4Å; R155-L159 PolarHBondContact O-N 3.08Å; R156-L159 PolarHBondContact O-N 3.42Å; L159-V164 WeakPolarHBondContact O-CG2 3.48Å
160E98.3Very high97.8Very high92 Ų9263 Ų6343%0.4329%0.292SS..Hα-helixtrans-80.2-22.9177.5-68.6-179.2167.400113.2L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.44Å; L108-E160 HydrophobicContact CD2-CG 3.71Å; L129-E160 HydrophobicContact CD1-CG 4.28Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 2.63Å; R156-E160 VanDerWaalsContact CZ-OE1 3.24Å; R156-E160 IonicContact CZ-OE2 3.19Å; R156-E160 VanDerWaalsContact NE-CD 3.35Å; R156-E160 IonicContact NE-OE1 3.44Å; R156-E160 PolarHBondContact NE-OE1 3.33Å; R156-E160 IonicContact NE-OE2 3.39Å; R156-E160 PolarHBondContact NE-OE2 3Å; R156-E160 IonicContact NH2-OE1 2.62Å; R156-E160 PolarHBondContact NH2-OE1 3.39Å; R156-E160 IonicContact NH2-OE2 3.14Å; R156-E160 PolarHBondContact NH2-OE2 3.31Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 PolarHBondContact O-N 2.9Å
161G98.3Very high97.6Very high20 Ų2056.9 Ų56.921%0.20627%0.271CS..THydrogen-bonded Turntrans-109.3-97.5-177.800000112.6A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.42Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.63Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact O-N 3.13Å; G161-V164 PolarHBondContact O-N 2.86Å; G161-E165 WeakPolarHBondContact O-CG 3.23Å; G161-E165 PolarHBondContact O-N 3.13Å
162L98.1Very high97.4Very high86 Ų8662 Ų6245%0.4529%0.291SS..Hα-helixtrans-54-38.1-169.8-70.6176.4000113.7Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.38Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 2.62Å; L162-V164 PolarHBondContact O-N 3.28Å; L162-E165 PolarHBondContact O-N 3.5Å; L162-W166 WeakPolarHBondContact O-CB 3.36Å; L162-W166 PolarHBondContact O-N 3.24Å
163C98.5Very high97.1Very high0 Ų063.6 Ų63.60%030%0.299CS..Hα-helixtrans-60-48.5178.6-170.60000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.24Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 VanDerWaalsContact CE-SG 3.57Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.23Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.05Å; Y158-C163 HydrophobicContact CD1-CB 4.19Å; Y158-C163 HydrophobicContact CE1-CB 3.73Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.44Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact O-N 3.13Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 2.89Å
164V98.5Very high96.6Very high10 Ų1058.4 Ų58.46%0.06128%0.275CS..Hα-helixtrans-66.6-41.7179.5175.60000111V102 G106 L108 L159 G161 L162 R168V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; G106-V164 WeakPolarHBondContact O-CG1 3.49Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 3.95Å; L159-V164 WeakPolarHBondContact O-CG2 3.48Å; G161-V164 PolarHBondContact O-N 2.86Å; L162-V164 PolarHBondContact O-N 3.28Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.44Å; V164-R168 PolarHBondContact O-N 3.34Å
165E98.2Very high95.9Very high116 Ų11655.5 Ų55.554%0.54226%0.26SS..Hα-helixtrans-61.3-48.3178.4-70.1174.7-176.900112G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.23Å; G161-E165 PolarHBondContact O-N 3.13Å; L162-E165 PolarHBondContact O-N 3.5Å; E165-R168 PolarHBondContact O-N 2.98Å; E165-R169 PolarHBondContact O-N 2.9Å
166W97.7Very high94.7Very high47 Ų4758.2 Ų58.218%0.17828%0.28CS..Hα-helixtrans-68.1-40.7178.9-81.2104.9000112.3M4 Y58 L162 R168 R169 H170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.4Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.18Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.15Å; Y58-W166 AromaticContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CZ2 4.39Å; Y58-W166 AromaticContact CE2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CZ3 3.67Å; L162-W166 WeakPolarHBondContact O-CB 3.36Å; L162-W166 PolarHBondContact O-N 3.24Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.02Å; W166-R169 PolarHBondContact O-N 3.14Å; W166-H170 AromaticContact CE3-CE1 3.42Å; W166-H170 VanDerWaalsContact CE3-CE1 3.42Å; W166-H170 AromaticContact CE3-NE2 3.74Å; W166-H170 AromaticContact CZ3-CE1 3.91Å; W166-H170 WeakPolarHBondContact O-CB 3.44Å; W166-H170 PolarHBondContact O-CD2 3.01Å; W166-H170 VanDerWaalsContact O-CD2 3.25Å; W166-H170 PolarHBondContact O-N 3.26Å
167L98Very high93.1Very high0 Ų061.2 Ų61.20%030%0.295CS..Hα-helixtrans-58.2-46.2175175.651.9000111.2H2 M4 V27 V102 C163 R169 H170 L171H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.37Å; M4-L167 HydrophobicContact SD-CB 4.45Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 2.89Å; L167-R169 PolarHBondContact O-N 3.13Å; L167-H170 PolarHBondContact O-N 3.34Å; L167-L171 HydrophobicContact CD1-CD1 3.87Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.32Å; L167-L171 PolarHBondContact O-N 2.96Å
168R96.3Very high91.3Very high121 Ų12159 Ų5946%0.45727%0.274SS..Hα-helixtrans-60.4-43.8176.2-72.1172.1-179.3-172.21112.4G106 V164 E165 W166 H170 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.24Å; G106-R168 PolarHBondContact O-NE 2.9Å; G106-R168 PolarHBondContact O-NH2 2.63Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.44Å; V164-R168 PolarHBondContact O-N 3.34Å; E165-R168 PolarHBondContact O-N 2.98Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.02Å; R168-H170 VanDerWaalsContact C-N 3.35Å; R168-H170 PolarHBondContact O-N 2.87Å; R168-L171 PolarHBondContact O-N 3.41Å; R168-E172 PolarHBondContact O-N 2.92Å
169R95.8Very high89.2Confident115 Ų11562.9 Ų62.943%0.43429%0.294SS..Hα-helixtrans-60.8-44.3176.6177.6175.7172.997.1-5.8111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.78Å; E54-R169 IonicContact OE1-NE 3.67Å; E54-R169 PolarHBondContact OE1-NE 3.24Å; E54-R169 IonicContact OE1-NH2 3.68Å; E54-R169 PolarHBondContact OE1-NH2 3.44Å; E54-R169 IonicContact OE2-CZ 3.04Å; E54-R169 IonicContact OE2-NE 3.59Å; E54-R169 PolarHBondContact OE2-NE 3.13Å; E54-R169 IonicContact OE2-NH2 3.79Å; E54-R169 PolarHBondContact OE2-NH2 3.14Å; E165-R169 PolarHBondContact O-N 2.9Å; W166-R169 PolarHBondContact O-N 3.14Å; L167-R169 PolarHBondContact O-N 3.13Å; R169-E172 PolarHBondContact O-N 3.2Å; R169-N173 WeakPolarHBondContact O-CB 3.42Å; R169-N173 PolarHBondContact O-N 3.07Å; R169-N173 PolarHBondContact O-ND2 2.73Å; R169-N173 PolarHBondContact O-OD1 2.92Å
170H95.1Very high86.9Confident0 Ų073 Ų730%033%0.332CS..Hα-helixtrans-66.7-38179.7-64.9-23.9000112.5V27 F32 W50 I51 W166 L167 R168 N173 G174V27-H170 HydrophobicContact CG2-CB 3.99Å; F32-H170 AromaticContact CE2-NE2 3.71Å; W50-H170 HydrophobicContact CE3-CB 4.18Å; W50-H170 HydrophobicContact CH2-CB 3.61Å; W50-H170 AromaticContact CH2-CG 3.68Å; W50-H170 HydrophobicContact CZ2-CB 4.47Å; W50-H170 HydrophobicContact CZ3-CB 3.46Å; W50-H170 VanDerWaalsContact CZ3-CB 3.46Å; W50-H170 AromaticContact CZ3-CD2 3.97Å; W50-H170 AromaticContact CZ3-CE1 3.97Å; W50-H170 AromaticContact CZ3-CG 3.32Å; W50-H170 AromaticContact CZ3-ND1 3.35Å; W50-H170 WeakPolarHBondContact CZ3-ND1 3.03Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.41Å; W166-H170 AromaticContact CE3-CE1 3.42Å; W166-H170 VanDerWaalsContact CE3-CE1 3.42Å; W166-H170 AromaticContact CE3-NE2 3.74Å; W166-H170 AromaticContact CZ3-CE1 3.91Å; W166-H170 WeakPolarHBondContact O-CB 3.44Å; W166-H170 PolarHBondContact O-CD2 3.01Å; W166-H170 VanDerWaalsContact O-CD2 3.25Å; W166-H170 PolarHBondContact O-N 3.26Å; L167-H170 PolarHBondContact O-N 3.34Å; R168-H170 VanDerWaalsContact C-N 3.35Å; R168-H170 PolarHBondContact O-N 2.87Å; H170-N173 PolarHBondContact O-N 3.25Å; H170-G174 PolarHBondContact O-N 2.83Å
171L94.8Very high84.3Confident32 Ų3275.7 Ų75.717%0.16837%0.371CS..Hα-helixtrans-63.7-44.1173.5-69.9166.7000112H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.05Å; H2-L171 HydrophobicContact CB-CG 4.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; L167-L171 HydrophobicContact CD1-CD1 3.87Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.32Å; L167-L171 PolarHBondContact O-N 2.96Å; R168-L171 PolarHBondContact O-N 3.41Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 2.97Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 PolarHBondContact O-N 2.72Å; L171-L178 HydrophobicContact CD2-CD1 4.11Å
172E93.8Very high83.6Confident126 Ų12678.5 Ų78.559%0.58938%0.379SS*.Hα-helixtrans-64.8-44.9177.1-171.862-153.300111.4R168 R169 G174 K175R168-E172 PolarHBondContact O-N 2.92Å; R169-E172 PolarHBondContact O-N 3.2Å; E172-G174 VanDerWaalsContact C-N 3.26Å; E172-G174 PolarHBondContact O-N 3.37Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.12Å
173N91.9Very high82.8Confident43 Ų4378.1 Ų78.123%0.2338%0.375CS..Hα-helixtrans-64.5-32.2177.2-62.9-12.9000112.2W50 Q53 R169 H170W50-N173 HydrophobicContact CB-CB 4.31Å; Q53-N173 PolarHBondContact NE2-ND2 3.49Å; Q53-N173 PolarHBondContact NE2-OD1 3.23Å; R169-N173 WeakPolarHBondContact O-CB 3.42Å; R169-N173 PolarHBondContact O-N 3.07Å; R169-N173 PolarHBondContact O-ND2 2.73Å; R169-N173 PolarHBondContact O-OD1 2.92Å; H170-N173 PolarHBondContact O-N 3.25Å
174G87.8Confident81.9Confident3 Ų382.4 Ų82.43%0.03140%0.396CS..THydrogen-bonded Turntrans-97.14.1-176.400000114.8H170 L171 E172 D176 K177 L178H170-G174 PolarHBondContact O-N 2.83Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 2.97Å; E172-G174 VanDerWaalsContact C-N 3.26Å; E172-G174 PolarHBondContact O-N 3.37Å; G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.37Å; G174-D176 VanDerWaalsContact O-N 3.15Å; G174-K177 PolarHBondContact O-N 3.05Å; G174-L178 PolarHBondContact O-N 3.07Å
175K82.2Confident81Confident86 Ų8686.7 Ų86.737%0.37442%0.416SS..Hα-helixtrans-51-44.5-166.3-168.2175-174.4170.20114.4L171 E172 K177 E179L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 PolarHBondContact O-N 2.72Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.12Å; K175-K177 PolarHBondContact O-N 3.45Å; K175-K177 VanDerWaalsContact O-N 3.08Å; K175-E179 WeakPolarHBondContact CE-OE1 3.31Å; K175-E179 VanDerWaalsContact CG-CD 3.49Å; K175-E179 HydrophobicContact CG-CG 4.2Å; K175-E179 PolarHBondContact O-N 3.33Å
176D71.3Confident79.9Confident132 Ų13284.9 Ų84.971%0.70641%0.408SS*.Hα-helixtrans-63.7-17.6180-71.4-24.6000114.1G174 R180G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.37Å; G174-D176 VanDerWaalsContact O-N 3.15Å; D176-R180 PolarHBondContact O-NE 2.96Å
177K65.1Low78.7Confident134 Ų13487.4 Ų87.458%0.58342%0.423SS*.Hα-helixtrans-117.9-32.7-176.2-62.9-169.2-179.5-177.50114.2G174 K175G174-K177 PolarHBondContact O-N 3.05Å; K175-K177 PolarHBondContact O-N 3.45Å; K175-K177 VanDerWaalsContact O-N 3.08Å
178L61.5Low77.3Confident18 Ų1893.6 Ų93.69%0.09445%0.454CS..Hα-helixtrans-81.9-28.1-177.4-66.1172.6000112.7V27 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.14Å; L171-L178 HydrophobicContact CD2-CD1 4.11Å; G174-L178 PolarHBondContact O-N 3.07Å; L178-R180 PolarHBondContact O-N 3.38Å
179E53.3Low75.9Confident137 Ų13791.5 Ų91.564%0.6445%0.453SS*.THydrogen-bonded Turntrans-80.4-0.6176.8-64.8-176.5163.200113.6K175K175-E179 WeakPolarHBondContact CE-OE1 3.31Å; K175-E179 VanDerWaalsContact CG-CD 3.49Å; K175-E179 HydrophobicContact CG-CG 4.2Å; K175-E179 PolarHBondContact O-N 3.33Å
180R49.8Very low74.2Confident214 Ų21489.6 Ų89.681%0.80846%0.455SS*.THydrogen-bonded Turntrans-105.12.6-179.3-64.7-172.3-176.9-170.73.4114.3D176 L178D176-R180 PolarHBondContact O-NE 2.96Å; L178-R180 PolarHBondContact O-N 3.38Å
181A44Very low72.3Confident150 Ų15097.7 Ų97.7100%1.2450%0.496SS*.  trans-96.40178.200000111.3

Retrieved 181 of 181 residues in 52.3 ms (Link to these results)

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