A0A068B433_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A0A7C5G8), UniProt , Accession A0A068B433, 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
1S93.6Very high98.1Very high96 Ų9639 Ų3967%0.67121%0.206SC*.  0146.80-55.40000107.5V102S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 WeakPolarHBondContact CB-O 3.35Å
2H97.3Very high98.1Very high58 Ų5837.3 Ų37.327%0.26920%0.2SC..EExtended strand (participates in β ladder)trans-137.4162.5-177.2-65.1-78.5000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.43Å; H2-D28 IonicContact CE1-OD2 2.64Å; H2-D28 IonicContact CG-OD2 3.65Å; H2-D28 IonicContact ND1-OD1 3.79Å; H2-D28 IonicContact ND1-OD2 2.76Å; H2-D28 PolarHBondContact ND1-OD2 2.67Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.33Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.38Å; H2-V102 PolarHBondContact O-N 3.36Å; H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.38Å
3S98.4Very high97.9Very high15 Ų1539.4 Ų39.411%0.10520%0.203CC..EExtended strand (participates in β ladder)trans-134.7150.1177.863.40000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; S3-D28 PolarHBondContact N-OD1 3.16Å; S3-D28 PolarHBondContact O-N 2.93Å; S3-C100 WeakPolarHBondContact CA-O 3.2Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å
4M98.7Very high97.4Very high0 Ų040.7 Ų40.70%022%0.215CC..EExtended strand (participates in β ladder)trans-124.1128.6166.1-172.1168.863.100108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.19Å; M4-Y6 HydrophobicContact CG-CE2 4.14Å; M4-Y6 HydrophobicContact SD-CE2 4.11Å; M4-Y26 CarbonylContact C-O 3.55Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.25Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.41Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; M4-C100 PolarHBondContact N-O 3.44Å; M4-C100 PolarHBondContact O-N 2.85Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.47Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.46Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.4Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å
5R98.7Very high96.9Very high75 Ų7544 Ų4428%0.28326%0.263SS..EExtended strand (participates in β ladder)trans-135.4137.9179.1-64.6-167.9-176.5109.613.1111.9F7 G25 Y26 M97 Y98 D101R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.69Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; R5-G25 CarbonylContact O-C 3.44Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; R5-Y26 PolarHBondContact N-O 3.4Å; R5-Y26 PolarHBondContact O-N 3.14Å; R5-M97 HydrophobicContact CB-SD 4.38Å; R5-M97 HydrophobicContact CG-SD 4.11Å; R5-Y98 WeakPolarHBondContact CA-O 3.4Å; R5-D101 IonicContact CZ-OD1 3.69Å; R5-D101 IonicContact NH2-OD1 3.72Å; R5-D101 PolarHBondContact NH2-OD1 2.83Å; R5-D101 IonicContact NH2-OD2 3.69Å
6Y98.8Very high96.6Very high13 Ų1354.6 Ų54.65%0.05130%0.297CS..EExtended strand (participates in β ladder)trans-111.2140168.3-69-88.8000109.3M4 V24 F32 V33 Y66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.19Å; M4-Y6 HydrophobicContact CG-CE2 4.14Å; M4-Y6 HydrophobicContact SD-CE2 4.11Å; Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.83Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.49Å; Y6-V33 HydrophobicContact CE1-CG2 3.97Å; Y6-Y66 WeakPolarHBondContact CE1-OH 3.4Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.45Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CG-CE1 4.38Å; Y6-Y98 HydrophobicContact CG-CE2 4.13Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 2.91Å; Y6-Y98 PolarHBondContact O-N 2.86Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å
7F98.8Very high96.2Very high82 Ų8254.8 Ų54.836%0.3631%0.314SS..EExtended strand (participates in β ladder)trans-123.5119.4176.9-59.2-96.4000108.8R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.69Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; F7-S23 WeakPolarHBondContact O-CA 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.3Å; F7-V24 PolarHBondContact O-N 3.11Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-S96 WeakPolarHBondContact CA-O 3.37Å; F7-M97 HydrophobicContact CD1-CB 3.98Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.11Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CG-CG 4.4Å; F7-M97 HydrophobicContact CZ-CG 3.91Å
8Y98.8Very high96.1Very high9 Ų956.8 Ų56.84%0.03532%0.321CS..EExtended strand (participates in β ladder)trans-104.4143.1174-58.7-13.5000109.7F21 I22 S23 Y66 Q69 Q95 S96 Y98Y8-F21 AromaticContact CD1-CZ 3.98Å; Y8-F21 HydrophobicContact CD1-CZ 3.98Å; Y8-F21 HydrophobicContact CD2-CE2 4.03Å; Y8-F21 HydrophobicContact CD2-CZ 4.02Å; Y8-F21 HydrophobicContact CE1-CZ 4.32Å; Y8-F21 HydrophobicContact CE2-CZ 4.34Å; Y8-F21 AromaticContact CG-CE2 3.92Å; Y8-F21 HydrophobicContact CG-CE2 3.92Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.47Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.34Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.45Å; Y8-Y66 HydrophobicContact CE1-CD1 4.09Å; Y8-Y66 AromaticContact CE1-CE1 3.7Å; Y8-Y66 HydrophobicContact CE1-CE1 3.7Å; Y8-Y66 AromaticContact CZ-CE1 3.82Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.24Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.4Å; Y8-Q69 HydrophobicContact CD2-CG 3.76Å; Y8-Q69 HydrophobicContact CE2-CG 3.6Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.33Å; Y8-S96 WeakPolarHBondContact CB-OG 3.2Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.42Å; Y8-S96 PolarHBondContact N-O 3.06Å; Y8-S96 PolarHBondContact O-N 2.84Å; Y8-Y98 HydrophobicContact CD1-CE1 4.47Å; Y8-Y98 HydrophobicContact CD2-CE1 4.2Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.6Å; Y8-Y98 HydrophobicContact CE2-CE1 3.6Å; Y8-Y98 AromaticContact CZ-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CZ 3.85Å; Y8-Y98 PolarHBondContact OH-OH 3.22Å
9T98.8Very high96.1Very high38 Ų3855.2 Ų55.223%0.23331%0.312CS..EExtended strand (participates in β ladder)trans-140.8121174.2-64.70000109.3V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 4Å; T9-F21 WeakPolarHBondContact O-CA 3.17Å; T9-I22 PolarHBondContact N-O 3.15Å; T9-I22 PolarHBondContact O-N 3.43Å; T9-T93 HydrophobicContact CG2-CG2 3.98Å; T9-Q95 HydrophobicContact CG2-CG 4.28Å
10S98.7Very high96.2Very high1 Ų156.7 Ų56.71%0.00731%0.313CS..EExtended strand (participates in β ladder)trans-119116.5179.6-78.60000110.5R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.23Å; S10-R20 WeakPolarHBondContact CA-O 3.39Å; S10-F21 VanDerWaalsContact OG-CD2 3.28Å; S10-F21 WeakPolarHBondContact OG-CD2 3.36Å; S10-D73 WeakPolarHBondContact CB-OD2 3.25Å; S10-D73 WeakPolarHBondContact OG-CB 3.44Å; S10-D73 PolarHBondContact OG-OD2 3.2Å; S10-T93 CarbonylContact O-C 3.48Å; S10-T93 WeakPolarHBondContact O-CA 3.15Å; S10-L94 PolarHBondContact N-O 3.39Å; S10-L94 PolarHBondContact O-N 3.12Å
11V98.4Very high96.4Very high42 Ų4254.1 Ų54.126%0.25530%0.298SS..EExtended strand (participates in β ladder)trans-114.5115.5-176.7-174.30000109.6T9 R13 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4Å; V11-R13 HydrophobicContact CG1-CG 4.48Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.18Å; V11-P19 WeakPolarHBondContact O-CB 3.3Å; V11-R20 PolarHBondContact N-O 3.35Å; V11-R20 PolarHBondContact O-N 2.94Å; V11-H92 WeakPolarHBondContact CA-O 3.27Å; V11-T93 HydrophobicContact CG2-CG2 4.07Å
12S97.7Very high96.6Very high18 Ų1851.3 Ų51.313%0.12628%0.275CS..  trans-70.9142.2173.376.70000110.8S91 H92S12-S91 WeakPolarHBondContact O-CB 3.09Å; S12-S91 PolarHBondContact O-OG 2.86Å; S12-H92 PolarHBondContact N-O 2.86Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 3.29Å
13R95.4Very high96.7Very high65 Ų6548.5 Ų48.525%0.24526%0.263CS..  trans-135.674.5-174.5-60176.3-70-173.3-6.8111V11 G15 R16 E18 D38V11-R13 HydrophobicContact CG1-CG 4.48Å; R13-G15 PolarHBondContact O-N 3.4Å; R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 2.74Å; R13-E18 PolarHBondContact NE-O 2.77Å; R13-E18 PolarHBondContact NH2-O 2.83Å; R13-D38 IonicContact CZ-OD1 2.79Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 IonicContact NH1-OD1 3.82Å; R13-D38 PolarHBondContact NH1-OD1 2.92Å; R13-D38 IonicContact NH1-OD2 2.99Å; R13-D38 PolarHBondContact NH1-OD2 2.78Å; R13-D38 IonicContact NH2-OD1 3.56Å; R13-D38 PolarHBondContact NH2-OD1 2.87Å; R13-D38 IonicContact NH2-OD2 3.66Å
14P91.3Very high96.7Very high58 Ų5848.8 Ų48.838%0.37726%0.264SS..THydrogen-bonded Turntrans-50.2130.4-178.2-26.234.2000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 3.3Å; P14-E88 WeakPolarHBondContact CB-O 3.3Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.18Å; P14-G90 WeakPolarHBondContact CG-O 3.39Å
15G90.8Very high96.7Very high90 Ų9048.8 Ų48.893%0.92826%0.264SS*.THydrogen-bonded Turntrans73.62.3-178.300000115.9R13R13-G15 PolarHBondContact O-N 3.4Å
16R91.1Very high96.7Very high214 Ų21448.6 Ų48.681%0.80826%0.263SS*.SBendtrans-12522.8179.4-57.5-174.3-179.1-172.70.4113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 2.74Å; P14-R16 PolarHBondContact O-N 3.3Å
17G90.6Very high96.7Very high57 Ų5748 Ų4859%0.58826%0.261SS*.  trans94.8-155.1177.800000113.6
18E93.8Very high96.6Very high92 Ų9246 Ų4643%0.4325%0.254SS..SBendtrans-73.1158.4-176.6-64.1-57.6161.900112.8R13 R20 R74R13-E18 PolarHBondContact NE-O 2.77Å; R13-E18 PolarHBondContact NH2-O 2.83Å; E18-R20 PolarHBondContact O-N 2.94Å; E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 VanDerWaalsContact CD-NH2 3.25Å; E18-R74 IonicContact OE1-CZ 2.63Å; E18-R74 IonicContact OE1-NE 2.79Å; E18-R74 IonicContact OE1-NH1 3.3Å; E18-R74 IonicContact OE1-NH2 3.95Å; E18-R74 PolarHBondContact OE1-NH2 3.02Å; E18-R74 VanDerWaalsContact OE2-CD 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.24Å; E18-R74 IonicContact OE2-CZ 3.32Å; E18-R74 IonicContact OE2-NE 3.11Å; E18-R74 PolarHBondContact OE2-NE 3.37Å; E18-R74 IonicContact OE2-NH2 3.16Å; E18-R74 PolarHBondContact OE2-NH2 3.36Å
19P96.9Very high96.4Very high25 Ų2553 Ų5316%0.16229%0.292CS..PPolyproline II helixtrans-52.8139.2172-25.435.1000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.18Å; V11-P19 WeakPolarHBondContact O-CB 3.3Å; P19-R74 HydrophobicContact CG-CB 4.26Å; P19-R74 HydrophobicContact CG-CG 4.17Å; P19-L77 HydrophobicContact CB-CD1 3.65Å; P19-L77 HydrophobicContact CG-CD1 3.77Å
20R98.3Very high96.3Very high86 Ų8653.7 Ų53.733%0.32530%0.297SS..EExtended strand (participates in β ladder)trans-79.3125.4171-170.6176.7-179.2-180-2.7108.4S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.23Å; S10-R20 WeakPolarHBondContact CA-O 3.39Å; V11-R20 PolarHBondContact N-O 3.35Å; V11-R20 PolarHBondContact O-N 2.94Å; E18-R20 PolarHBondContact O-N 2.94Å; R20-I22 HydrophobicContact CG-CG1 4.21Å; R20-D36 IonicContact CZ-OD1 3.84Å; R20-D36 IonicContact CZ-OD2 2.82Å; R20-D36 IonicContact NE-OD1 2.69Å; R20-D36 PolarHBondContact NE-OD1 2.87Å; R20-D36 IonicContact NE-OD2 3.58Å; R20-D36 IonicContact NH2-OD1 3.4Å; R20-D36 PolarHBondContact NH2-OD1 3.34Å; R20-D36 IonicContact NH2-OD2 3.18Å; R20-D36 PolarHBondContact NH2-OD2 3.5Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.3Å; R20-D38 HydrophobicContact CG-CB 4.38Å; R20-D38 IonicContact NE-OD2 3.46Å
21F98.7Very high96.3Very high2 Ų256.3 Ų56.31%0.00931%0.308CS..EExtended strand (participates in β ladder)trans-106.1128.2171.9175.4-89.1000109.8Y8 T9 S10 F35 S37 Y66 Q69 A70 D73Y8-F21 AromaticContact CD1-CZ 3.98Å; Y8-F21 HydrophobicContact CD1-CZ 3.98Å; Y8-F21 HydrophobicContact CD2-CE2 4.03Å; Y8-F21 HydrophobicContact CD2-CZ 4.02Å; Y8-F21 HydrophobicContact CE1-CZ 4.32Å; Y8-F21 HydrophobicContact CE2-CZ 4.34Å; Y8-F21 AromaticContact CG-CE2 3.92Å; Y8-F21 HydrophobicContact CG-CE2 3.92Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; T9-F21 WeakPolarHBondContact O-CA 3.17Å; S10-F21 VanDerWaalsContact OG-CD2 3.28Å; S10-F21 WeakPolarHBondContact OG-CD2 3.36Å; F21-F35 AromaticContact CD1-CD1 3.63Å; F21-F35 HydrophobicContact CD1-CD1 3.63Å; F21-F35 AromaticContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CD1-CE1 3.76Å; F21-F35 AromaticContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CE1 4.27Å; F21-S37 PolarHBondContact N-OG 2.95Å; F21-S37 PolarHBondContact O-N 3.03Å; F21-S37 PolarHBondContact O-OG 3.42Å; F21-Y66 HydrophobicContact CE1-CD1 4.12Å; F21-Y66 HydrophobicContact CE1-CG 4.33Å; F21-Y66 HydrophobicContact CZ-CD1 4.26Å; F21-Q69 HydrophobicContact CE2-CB 4.2Å; F21-Q69 HydrophobicContact CE2-CG 3.6Å; F21-Q69 HydrophobicContact CZ-CB 4.1Å; F21-Q69 HydrophobicContact CZ-CG 3.82Å; F21-A70 HydrophobicContact CB-CB 3.62Å; F21-A70 HydrophobicContact CD1-CB 4.1Å; F21-A70 HydrophobicContact CD2-CB 4.25Å; F21-A70 HydrophobicContact CG-CB 3.73Å; F21-D73 HydrophobicContact CD2-CB 4.49Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.37Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.49Å
22I98.8Very high96.3Very high37 Ų3754.3 Ų54.319%0.1930%0.296CS..EExtended strand (participates in β ladder)trans-124.7133.5173-57.9174.3000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.47Å; T9-I22 PolarHBondContact N-O 3.15Å; T9-I22 PolarHBondContact O-N 3.43Å; R20-I22 HydrophobicContact CG-CG1 4.21Å; I22-V24 HydrophobicContact CG2-CG1 4.39Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å
23S98.8Very high96.3Very high0 Ų053.4 Ų53.40%029%0.29CS..EExtended strand (participates in β ladder)trans-120.9139.2168.2163.60000109.6F7 Y8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.36Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.34Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.45Å; S23-R34 CarbonylContact O-C 3.58Å; S23-R34 WeakPolarHBondContact O-CA 3.41Å; S23-F35 PolarHBondContact N-O 2.9Å; S23-F35 PolarHBondContact O-N 3.05Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.3Å
24V98.9Very high96.5Very high21 Ų2153.4 Ų53.413%0.12729%0.29CS..EExtended strand (participates in β ladder)trans-134.2139.9168.8-640000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.3Å; F7-V24 PolarHBondContact O-N 3.11Å; I22-V24 HydrophobicContact CG2-CG1 4.39Å; V24-Y26 HydrophobicContact CB-CE2 4.23Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.88Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.13Å
25G98.8Very high96.8Very high0 Ų050.8 Ų50.80%027%0.273CS..EExtended strand (participates in β ladder)trans-115.2140.1177.500000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.44Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; G25-Q31 WeakPolarHBondContact O-CA 3.32Å; G25-Q31 WeakPolarHBondContact O-CG 3.42Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 3.36Å; G25-V33 PolarHBondContact N-O 3.22Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.7Very high97.2Very high71 Ų7147.6 Ų47.628%0.27823%0.234SC..EExtended strand (participates in β ladder)trans-125.1139178.1-76.4-100.1000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.55Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.25Å; R5-Y26 PolarHBondContact N-O 3.4Å; R5-Y26 PolarHBondContact O-N 3.14Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.23Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.88Å; Y26-T30 WeakPolarHBondContact CA-O 3.43Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.16Å; Y26-Q31 HydrophobicContact CE2-CG 4Å
27V98.2Very high97.5Very high0 Ų039 Ų390%021%0.207CC..EExtended strand (participates in β ladder)trans-110.5118.9158.1172.50000105.9S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 3.27Å; V27-T30 PolarHBondContact N-O 3.46Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 3.09Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; V27-W50 HydrophobicContact CB-CH2 4.26Å; V27-W50 HydrophobicContact CB-CZ2 4.28Å; V27-W50 HydrophobicContact CG2-CH2 3.8Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; V27-L167 HydrophobicContact CG1-CD1 3.76Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V27-Y170 HydrophobicContact CG2-CD2 3.85Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L178 HydrophobicContact CG1-CD1 4.2Å
28D96.5Very high97.9Very high39 Ų3939.8 Ų39.821%0.20920%0.198CC..THydrogen-bonded Turntrans48.6-125.2-165-56.6-40000110.5H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.43Å; H2-D28 IonicContact CE1-OD2 2.64Å; H2-D28 IonicContact CG-OD2 3.65Å; H2-D28 IonicContact ND1-OD1 3.79Å; H2-D28 IonicContact ND1-OD2 2.76Å; H2-D28 PolarHBondContact ND1-OD2 2.67Å; S3-D28 PolarHBondContact N-OD1 3.16Å; S3-D28 PolarHBondContact O-N 2.93Å; D28-T30 VanDerWaalsContact C-N 3.34Å
29D95.6Very high98Very high156 Ų15637.1 Ų37.183%0.83419%0.191SC*.THydrogen-bonded Turntrans-93.29.1178.5-61.3-51.2000113.2V27V27-D29 PolarHBondContact O-N 3.27Å
30T96.7Very high98Very high54 Ų5441.5 Ų41.533%0.33123%0.23SC..EExtended strand (participates in β ladder)trans-102.3113.7-177.5-58.80000111.5Y26 V27 D28 F32 A48Y26-T30 WeakPolarHBondContact CA-O 3.43Å; V27-T30 PolarHBondContact N-O 3.46Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 3.09Å; D28-T30 VanDerWaalsContact C-N 3.34Å; T30-F32 PolarHBondContact O-N 2.98Å; T30-A48 HydrophobicContact CG2-CB 4.36Å
31Q98.2Very high97.9Very high55 Ų5541.2 Ų41.226%0.25724%0.241SC..EExtended strand (participates in β ladder)trans-66.4126.5171-167.5-176.4-900110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; G25-Q31 WeakPolarHBondContact O-CA 3.32Å; G25-Q31 WeakPolarHBondContact O-CG 3.42Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.16Å; Y26-Q31 HydrophobicContact CE2-CG 4Å; Q31-V33 PolarHBondContact NE2-O 2.82Å; Q31-R47 HydrophobicContact CG-CB 4.23Å; Q31-R47 HydrophobicContact CG-CG 4.46Å; Q31-R47 CarbonylContact O-C 3.47Å
32F98Very high97.9Very high0 Ų042.9 Ų42.90%025%0.252CS..EExtended strand (participates in β ladder)trans-118.3-22.5-177.976.3-83.3000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.41Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.83Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.49Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 3.36Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; T30-F32 PolarHBondContact O-N 2.98Å; F32-R47 PolarHBondContact O-N 2.89Å; F32-A48 HydrophobicContact CB-CB 4.07Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.05Å; F32-W50 AromaticContact CD2-CH2 3.64Å; F32-W50 HydrophobicContact CD2-CH2 3.64Å; F32-W50 AromaticContact CD2-CZ3 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 3.97Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 AromaticContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.15Å; F32-I51 WeakPolarHBondContact O-CG2 3.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å
33V98.6Very high97.9Very high0 Ų048 Ų480%027%0.269CS..EExtended strand (participates in β ladder)trans-140.2156.7177.3-73.40000112.3Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.97Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; G25-V33 PolarHBondContact N-O 3.22Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.82Å; V33-E44 HydrophobicContact CB-CG 4.03Å; V33-E44 WeakPolarHBondContact CB-OE1 3.46Å; V33-E44 HydrophobicContact CG1-CG 4.12Å; V33-E45 WeakPolarHBondContact CA-O 3.36Å; V33-I51 HydrophobicContact CG1-CG1 4.28Å; V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.97Å
34R98.7Very high97.8Very high65 Ų6548.2 Ų48.225%0.24527%0.27CS..EExtended strand (participates in β ladder)trans-146.5142.5171.9-179.7177.6173.586.95.1111S23 V24 D36 E45 R47S23-R34 CarbonylContact O-C 3.58Å; S23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.13Å; R34-D36 IonicContact CZ-OD2 2.67Å; R34-D36 IonicContact NH2-OD2 3.89Å; R34-D36 PolarHBondContact NH2-OD2 3.05Å; R34-E45 PolarHBondContact N-O 3.23Å; R34-E45 PolarHBondContact O-N 2.92Å; R34-R47 HydrophobicContact CB-CG 3.94Å
35F98.8Very high97.8Very high3 Ų350 Ų501%0.01328%0.277CS..EExtended strand (participates in β ladder)trans-127.5143.1164177.6-81.7000109.7F21 I22 S23 P42 R43 T63 Y66 K67F21-F35 AromaticContact CD1-CD1 3.63Å; F21-F35 HydrophobicContact CD1-CD1 3.63Å; F21-F35 AromaticContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CD1-CE1 3.76Å; F21-F35 AromaticContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CE1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å; S23-F35 PolarHBondContact N-O 2.9Å; S23-F35 PolarHBondContact O-N 3.05Å; F35-P42 HydrophobicContact CE2-CB 4.05Å; F35-P42 HydrophobicContact CZ-CB 3.79Å; F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; F35-T63 HydrophobicContact CE2-CG2 4.48Å; F35-Y66 HydrophobicContact CB-CD2 3.75Å; F35-Y66 HydrophobicContact CB-CE2 4.3Å; F35-Y66 HydrophobicContact CB-CG 4Å; F35-Y66 HydrophobicContact CD1-CG 4.47Å; F35-Y66 AromaticContact CD2-CD2 3.93Å; F35-Y66 HydrophobicContact CD2-CD2 3.93Å; F35-Y66 HydrophobicContact CD2-CG 4.22Å; F35-Y66 AromaticContact CG-CD2 3.95Å; F35-Y66 HydrophobicContact CG-CD2 3.95Å; F35-Y66 AromaticContact CG-CG 3.99Å; F35-Y66 HydrophobicContact CG-CG 3.99Å; F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.04Å
36D98.7Very high97.8Very high22 Ų2252.4 Ų52.412%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-139.9118.9176.3-161.8-29.6000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.84Å; R20-D36 IonicContact CZ-OD2 2.82Å; R20-D36 IonicContact NE-OD1 2.69Å; R20-D36 PolarHBondContact NE-OD1 2.87Å; R20-D36 IonicContact NE-OD2 3.58Å; R20-D36 IonicContact NH2-OD1 3.4Å; R20-D36 PolarHBondContact NH2-OD1 3.34Å; R20-D36 IonicContact NH2-OD2 3.18Å; R20-D36 PolarHBondContact NH2-OD2 3.5Å; R34-D36 IonicContact CZ-OD2 2.67Å; R34-D36 IonicContact NH2-OD2 3.89Å; R34-D36 PolarHBondContact NH2-OD2 3.05Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.92Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3.43Å
37S98.2Very high97.7Very high33 Ų3354.9 Ų54.923%0.23130%0.301CS..THydrogen-bonded Turntrans-66.6-21.2-178.2690000113.5F21 P42F21-S37 PolarHBondContact N-OG 2.95Å; F21-S37 PolarHBondContact O-N 3.03Å; F21-S37 PolarHBondContact O-OG 3.42Å; S37-P42 WeakPolarHBondContact O-CG 3.4Å
38D97.3Very high97.6Very high75 Ų7555 Ų5540%0.40130%0.303SS..THydrogen-bonded Turntrans-88-3.5179.6-79.36.3000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 2.79Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 IonicContact NH1-OD1 3.82Å; R13-D38 PolarHBondContact NH1-OD1 2.92Å; R13-D38 IonicContact NH1-OD2 2.99Å; R13-D38 PolarHBondContact NH1-OD2 2.78Å; R13-D38 IonicContact NH2-OD1 3.56Å; R13-D38 PolarHBondContact NH2-OD1 2.87Å; R13-D38 IonicContact NH2-OD2 3.66Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.3Å; R20-D38 HydrophobicContact CG-CB 4.38Å; R20-D38 IonicContact NE-OD2 3.46Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.92Å
39A97.2Very high97.5Very high35 Ų3556.8 Ų56.829%0.28932%0.316SS..SBendtrans-62149.2175.100000110.7D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3.43Å; A39-S41 PolarHBondContact O-N 2.89Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.29Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.06Å
40A96.8Very high97.4Very high118 Ų11850.1 Ų50.198%0.97528%0.279SS*.SBendtrans-59.1-29.9178.900000113
41S96.7Very high97.4Very high80 Ų8047.5 Ų47.556%0.55926%0.264SS*.SBendtrans-133.989.6170.5-173.60000108.6A39 R43A39-S41 PolarHBondContact O-N 2.89Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 3.29Å; S41-R43 VanDerWaalsContact O-N 3.15Å
42P97.5Very high97.2Very high36 Ų3651 Ų5123%0.23428%0.28CS..  trans-64.3114.6-175.6-2435.2000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4.05Å; F35-P42 HydrophobicContact CZ-CB 3.79Å; S37-P42 WeakPolarHBondContact O-CG 3.4Å; A39-P42 WeakPolarHBondContact O-CD 3.29Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.06Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.42Å; P42-K67 PolarHBondContact O-NZ 3.12Å
43R98.2Very high97Very high145 Ų14556.5 Ų56.555%0.54731%0.306SS..  trans-148.2158.8177.562.5-177.1167.8-178.5-2.6110.5F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; S41-R43 PolarHBondContact O-N 3.29Å; S41-R43 VanDerWaalsContact O-N 3.15Å; R43-E45 HydrophobicContact CG-CG 4.01Å; R43-T63 HydrophobicContact CB-CG2 4.21Å
44E98.3Very high96.9Very high5 Ų557.1 Ų57.12%0.02331%0.309CS..  trans-70134.4166.8-168.2-178.7-136.800108.9V33 W59 N62 T63 Y66V33-E44 HydrophobicContact CB-CG 4.03Å; V33-E44 WeakPolarHBondContact CB-OE1 3.46Å; V33-E44 HydrophobicContact CG1-CG 4.12Å; E44-W59 HydrophobicContact CB-CE3 4.15Å; E44-W59 HydrophobicContact CB-CZ3 4.41Å; E44-W59 HydrophobicContact CG-CE3 4.14Å; E44-W59 HydrophobicContact CG-CZ3 3.92Å; E44-N62 HydrophobicContact CB-CB 4.47Å; E44-N62 WeakPolarHBondContact OE2-CB 3.4Å; E44-N62 VanDerWaalsContact OE2-CG 3.3Å; E44-N62 PolarHBondContact OE2-ND2 3.22Å; E44-T63 PolarHBondContact N-OG1 2.81Å; E44-Y66 HydrophobicContact CB-CD2 4.18Å; E44-Y66 HydrophobicContact CB-CE2 3.93Å; E44-Y66 VanDerWaalsContact CD-CE2 3.44Å; E44-Y66 HydrophobicContact CG-CD2 4.41Å; E44-Y66 HydrophobicContact CG-CE2 3.7Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.48Å; E44-Y66 PolarHBondContact OE1-OH 3.36Å
45E98.2Very high96.8Very high59 Ų5955.5 Ų55.528%0.27631%0.312SS..EExtended strand (participates in β ladder)trans-123.9139.5-175.9-62.4-178.4148.900110.8V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.36Å; R34-E45 PolarHBondContact N-O 3.23Å; R34-E45 PolarHBondContact O-N 2.92Å; R43-E45 HydrophobicContact CG-CG 4.01Å; E45-R47 IonicContact OE2-CZ 3.7Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 2.87Å
46P98.1Very high96.7Very high50 Ų5059.3 Ų59.333%0.32534%0.337SS..EExtended strand (participates in β ladder)trans-66.7144.1174.530-36.1000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.46Å; P46-I51 VanDerWaalsContact CB-CG2 3.46Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.1Å; P46-W59 HydrophobicContact CG-CH2 4.35Å
47R97.9Very high96.7Very high122 Ų12264.9 Ų64.946%0.4636%0.362SS..  trans-128.1-3.2175-58.8-64.9170.1178.2-1.7113.3Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.23Å; Q31-R47 HydrophobicContact CG-CG 4.46Å; Q31-R47 CarbonylContact O-C 3.47Å; F32-R47 PolarHBondContact O-N 2.89Å; R34-R47 HydrophobicContact CB-CG 3.94Å; E45-R47 IonicContact OE2-CZ 3.7Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 2.87Å
48A95.3Very high96.7Very high4 Ų463.8 Ų63.83%0.03335%0.353CS..SBendtrans-135.4143.317200000110.7T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.36Å; F32-A48 HydrophobicContact CB-CB 4.07Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.08Å; A48-W50 PolarHBondContact O-N 3.17Å; A48-W50 VanDerWaalsContact O-N 3.14Å; A48-I51 WeakPolarHBondContact O-CG2 3.47Å; A48-I51 PolarHBondContact O-N 3.4Å
49P94.4Very high96.7Very high75 Ų7562.1 Ų62.149%0.48734%0.341SS..G310 helixtrans-60.4-30.7-175-27.435.8000114.8I51 E52P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.42Å; P49-E52 WeakPolarHBondContact O-CB 3.02Å; P49-E52 PolarHBondContact O-N 3.17Å
50W93.8Very high96.8Very high16 Ų1665.5 Ų65.56%0.06136%0.355CS..G310 helixtrans-73.9-14-176.353.7-106.5000113.8V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.26Å; V27-W50 HydrophobicContact CB-CZ2 4.28Å; V27-W50 HydrophobicContact CG2-CH2 3.8Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.05Å; F32-W50 AromaticContact CD2-CH2 3.64Å; F32-W50 HydrophobicContact CD2-CH2 3.64Å; F32-W50 AromaticContact CD2-CZ3 3.97Å; F32-W50 HydrophobicContact CD2-CZ3 3.97Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 AromaticContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ2 3.98Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.08Å; A48-W50 PolarHBondContact O-N 3.17Å; A48-W50 VanDerWaalsContact O-N 3.14Å; W50-Q53 WeakPolarHBondContact O-CG 3.34Å; W50-Y170 HydrophobicContact CE3-CD1 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.12Å; W50-Y170 AromaticContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; W50-N173 HydrophobicContact CB-CB 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 4.46Å
51I96.3Very high96.8Very high0 Ų065.4 Ų65.40%033%0.329CS..G310 helixtrans-86-19.9173.6-159.569.7000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.15Å; F32-I51 WeakPolarHBondContact O-CG2 3.49Å; V33-I51 HydrophobicContact CG1-CG1 4.28Å; P46-I51 HydrophobicContact CB-CG2 3.46Å; P46-I51 VanDerWaalsContact CB-CG2 3.46Å; A48-I51 WeakPolarHBondContact O-CG2 3.47Å; A48-I51 PolarHBondContact O-N 3.4Å; P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.42Å; I51-Q53 PolarHBondContact O-N 2.82Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.04Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.44Å; I51-Y58 HydrophobicContact CD1-CE1 4.35Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; I51-W59 HydrophobicContact CB-CH2 4.37Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.65Å; I51-W59 HydrophobicContact CG2-CZ2 4.02Å; I51-W59 WeakPolarHBondContact O-CZ2 3.15Å; I51-Y170 HydrophobicContact CD1-CD1 3.69Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å
52E94.4Very high96.9Very high127 Ų12762.3 Ų62.359%0.59331%0.306SS*.THydrogen-bonded Turntrans-64.1-18.2-176.7-64.2179.1-166.500113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.02Å; P49-E52 PolarHBondContact O-N 3.17Å; E52-E54 VanDerWaalsContact C-N 3.26Å; E52-E54 PolarHBondContact O-N 3.07Å
53Q93.7Very high96.9Very high117 Ų11761.1 Ų61.155%0.54730%0.298SS..THydrogen-bonded Turntrans-74.3-13174.771.1-174.747.600113.8W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.34Å; I51-Q53 PolarHBondContact O-N 2.82Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 3.01Å
54E96.3Very high97Very high13 Ų1359.8 Ų59.86%0.06130%0.298CS..SBendtrans-67.2138.3174.9-64.5-59.6158.800110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.04Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.44Å; E52-E54 VanDerWaalsContact C-N 3.26Å; E52-E54 PolarHBondContact O-N 3.07Å; E54-Y58 HydrophobicContact CB-CD1 3.75Å; E54-Y58 HydrophobicContact CB-CD2 4.41Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.23Å; E54-Y58 HydrophobicContact CG-CD2 4.33Å; E54-Y58 HydrophobicContact CG-CE1 4.4Å; E54-Y58 HydrophobicContact CG-CE2 4.47Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; E54-W59 PolarHBondContact O-NE1 2.99Å; E54-R169 IonicContact OE1-CZ 3.51Å; E54-R169 IonicContact OE1-NE 3.52Å; E54-R169 PolarHBondContact OE1-NE 2.76Å; E54-R169 IonicContact OE1-NH2 2.65Å; E54-R169 PolarHBondContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 3.88Å; E54-R169 IonicContact OE2-NE 3.72Å; E54-R169 PolarHBondContact OE2-NE 3.22Å; E54-R169 IonicContact OE2-NH2 2.98Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E54-N173 PolarHBondContact OE1-ND2 3.08Å; E54-N173 VanDerWaalsContact OE1-ND2 3.16Å
55G96.6Very high96.9Very high30 Ų3063.3 Ų63.331%0.30932%0.316SS..  trans-69.9166.5-175.700000113.9E57 Y58G55-E57 PolarHBondContact O-N 3.18Å; G55-E57 VanDerWaalsContact O-N 3.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.14Å; G55-Y58 PolarHBondContact O-N 2.77Å; G55-Y58 VanDerWaalsContact O-N 3.08Å
56P97.3Very high97Very high84 Ų8460.7 Ų60.755%0.54530%0.304SS..Hα-helixtrans-56.9-32.2-179.423.4-32.8000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.77Å; P56-W59 PolarHBondContact O-N 2.82Å; P56-D60 WeakPolarHBondContact O-CB 3.07Å; P56-D60 PolarHBondContact O-N 2.79Å
57E97.9Very high97Very high139 Ų13962.3 Ų62.365%0.6531%0.306SS*.Hα-helixtrans-62.7-33.8178.9-6178-171.300112.5G55 R61G55-E57 PolarHBondContact O-N 3.18Å; G55-E57 VanDerWaalsContact O-N 3.16Å; E57-R61 WeakPolarHBondContact O-CB 3.29Å; E57-R61 PolarHBondContact O-N 2.64Å
58Y97.7Very high97Very high10 Ų1059.2 Ų59.24%0.03931%0.306CS..Hα-helixtrans-63.7-52.2174.9171.8-89.9000110.4I51 E54 G55 P56 D60 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.35Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; E54-Y58 HydrophobicContact CB-CD1 3.75Å; E54-Y58 HydrophobicContact CB-CD2 4.41Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.23Å; E54-Y58 HydrophobicContact CG-CD2 4.33Å; E54-Y58 HydrophobicContact CG-CE1 4.4Å; E54-Y58 HydrophobicContact CG-CE2 4.47Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; G55-Y58 WeakPolarHBondContact O-CB 3.14Å; G55-Y58 PolarHBondContact O-N 2.77Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.77Å; Y58-D60 PolarHBondContact O-N 3.44Å; Y58-R61 PolarHBondContact O-N 3.41Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.15Å; Y58-N62 VanDerWaalsContact CE2-ND2 3.25Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.48Å; Y58-N62 PolarHBondContact O-N 2.69Å; Y58-N62 PolarHBondContact O-ND2 2.76Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.3Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.26Å; Y58-W166 AromaticContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CZ2 4.48Å; Y58-W166 AromaticContact CE2-CZ3 3.76Å; Y58-W166 HydrophobicContact CE2-CZ3 3.76Å; Y58-Y170 HydrophobicContact CE2-CE1 4.48Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 PolarHBondContact OH-OH 3.35Å
59W98.4Very high97.1Very high39 Ų3960.7 Ų60.715%0.14831%0.313CS..Hα-helixtrans-64-42.6-177.5-62.8111.3000112.4V33 E44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.97Å; E44-W59 HydrophobicContact CB-CE3 4.15Å; E44-W59 HydrophobicContact CB-CZ3 4.41Å; E44-W59 HydrophobicContact CG-CE3 4.14Å; E44-W59 HydrophobicContact CG-CZ3 3.92Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.1Å; P46-W59 HydrophobicContact CG-CH2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.37Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.65Å; I51-W59 HydrophobicContact CG2-CZ2 4.02Å; I51-W59 WeakPolarHBondContact O-CZ2 3.15Å; E54-W59 PolarHBondContact O-NE1 2.99Å; P56-W59 PolarHBondContact O-N 2.82Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 3.27Å
60D98.4Very high97.3Very high107 Ų10758 Ų5857%0.57230%0.296SS*.Hα-helixtrans-65.1-47.6177.5-77.7-19.5000110.8P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.07Å; P56-D60 PolarHBondContact O-N 2.79Å; Y58-D60 PolarHBondContact O-N 3.44Å; D60-T63 PolarHBondContact O-N 2.83Å; D60-Q64 WeakPolarHBondContact O-CG 3.35Å; D60-Q64 PolarHBondContact O-N 2.69Å
61R98.1Very high97.5Very high116 Ų11661.9 Ų61.944%0.43832%0.315SS..Hα-helixtrans-59.5-52.1179.6-177.8-177.268.1172.82.3111.6E57 Y58 T63 Q64 I65 W166E57-R61 WeakPolarHBondContact O-CB 3.29Å; E57-R61 PolarHBondContact O-N 2.64Å; Y58-R61 PolarHBondContact O-N 3.41Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 3.36Å; R61-Q64 PolarHBondContact O-N 2.99Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 4.16Å; R61-I65 WeakPolarHBondContact O-CG1 3.39Å; R61-I65 PolarHBondContact O-N 2.88Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.32Å
62N98.1Very high97.6Very high15 Ų1565.2 Ų65.28%0.0834%0.335CS..Hα-helixtrans-67.3-36.3-178.6-70.5-30.6000112E44 Y58 Q64 I65 Y66E44-N62 HydrophobicContact CB-CB 4.47Å; E44-N62 WeakPolarHBondContact OE2-CB 3.4Å; E44-N62 VanDerWaalsContact OE2-CG 3.3Å; E44-N62 PolarHBondContact OE2-ND2 3.22Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.15Å; Y58-N62 VanDerWaalsContact CE2-ND2 3.25Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.48Å; Y58-N62 PolarHBondContact O-N 2.69Å; Y58-N62 PolarHBondContact O-ND2 2.76Å; N62-Q64 VanDerWaalsContact C-N 3.27Å; N62-Q64 PolarHBondContact O-N 3.04Å; N62-I65 WeakPolarHBondContact O-CB 3.39Å; N62-I65 PolarHBondContact O-N 3.15Å; N62-I65 VanDerWaalsContact O-N 3.12Å; N62-Y66 HydrophobicContact CB-CE2 4.02Å; N62-Y66 WeakPolarHBondContact O-CD2 3.39Å; N62-Y66 PolarHBondContact O-N 3.01Å
63T98.6Very high97.7Very high10 Ų1059.4 Ų59.46%0.06131%0.308CS..Hα-helixtrans-56.5-42.7171.7-67.50000111.5F35 R43 E44 W59 D60 R61 K67F35-T63 HydrophobicContact CE2-CG2 4.48Å; R43-T63 HydrophobicContact CB-CG2 4.21Å; E44-T63 PolarHBondContact N-OG1 2.81Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 3.27Å; D60-T63 PolarHBondContact O-N 2.83Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 3.36Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.11Å; T63-K67 PolarHBondContact O-N 3.06Å; T63-K67 VanDerWaalsContact O-N 3.1Å
64Q98.6Very high97.9Very high117 Ų11756.6 Ų56.655%0.54729%0.293SS..Hα-helixtrans-67.2-39.5175.6-64.1-52.8-38.500112.3D60 R61 N62 Y66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.35Å; D60-Q64 PolarHBondContact O-N 2.69Å; R61-Q64 PolarHBondContact O-N 2.99Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; N62-Q64 VanDerWaalsContact C-N 3.27Å; N62-Q64 PolarHBondContact O-N 3.04Å; Q64-Y66 PolarHBondContact O-N 3.04Å; Q64-K67 PolarHBondContact O-N 3.01Å; Q64-A68 PolarHBondContact O-N 3.44Å
65I97.9Very high98Very high79 Ų7961.6 Ų61.641%0.40532%0.316SS..Hα-helixtrans-58-48.9176-70.1167.8000110.8R61 N62 K67 A68 Q69R61-I65 HydrophobicContact CG-CD1 4.16Å; R61-I65 WeakPolarHBondContact O-CG1 3.39Å; R61-I65 PolarHBondContact O-N 2.88Å; N62-I65 WeakPolarHBondContact O-CB 3.39Å; N62-I65 PolarHBondContact O-N 3.15Å; N62-I65 VanDerWaalsContact O-N 3.12Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.04Å; I65-A68 PolarHBondContact O-N 3.31Å; I65-Q69 WeakPolarHBondContact O-CB 3.24Å; I65-Q69 PolarHBondContact O-N 3.43Å
66Y98.4Very high98.1Very high4 Ų462 Ų622%0.01631%0.314CS..Hα-helixtrans-69-31.7179.5-60.4-54.8000113.2Y6 Y8 F21 S23 F35 E44 N62 Q64 Q69 A70Y6-Y66 WeakPolarHBondContact CE1-OH 3.4Å; Y8-Y66 HydrophobicContact CE1-CD1 4.09Å; Y8-Y66 AromaticContact CE1-CE1 3.7Å; Y8-Y66 HydrophobicContact CE1-CE1 3.7Å; Y8-Y66 AromaticContact CZ-CE1 3.82Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.24Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.4Å; F21-Y66 HydrophobicContact CE1-CD1 4.12Å; F21-Y66 HydrophobicContact CE1-CG 4.33Å; F21-Y66 HydrophobicContact CZ-CD1 4.26Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.3Å; F35-Y66 HydrophobicContact CB-CD2 3.75Å; F35-Y66 HydrophobicContact CB-CE2 4.3Å; F35-Y66 HydrophobicContact CB-CG 4Å; F35-Y66 HydrophobicContact CD1-CG 4.47Å; F35-Y66 AromaticContact CD2-CD2 3.93Å; F35-Y66 HydrophobicContact CD2-CD2 3.93Å; F35-Y66 HydrophobicContact CD2-CG 4.22Å; F35-Y66 AromaticContact CG-CD2 3.95Å; F35-Y66 HydrophobicContact CG-CD2 3.95Å; F35-Y66 AromaticContact CG-CG 3.99Å; F35-Y66 HydrophobicContact CG-CG 3.99Å; E44-Y66 HydrophobicContact CB-CD2 4.18Å; E44-Y66 HydrophobicContact CB-CE2 3.93Å; E44-Y66 VanDerWaalsContact CD-CE2 3.44Å; E44-Y66 HydrophobicContact CG-CD2 4.41Å; E44-Y66 HydrophobicContact CG-CE2 3.7Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.48Å; E44-Y66 PolarHBondContact OE1-OH 3.36Å; N62-Y66 HydrophobicContact CB-CE2 4.02Å; N62-Y66 WeakPolarHBondContact O-CD2 3.39Å; N62-Y66 PolarHBondContact O-N 3.01Å; Q64-Y66 PolarHBondContact O-N 3.04Å; Y66-Q69 PolarHBondContact O-N 2.86Å; Y66-A70 WeakPolarHBondContact O-CB 3.24Å; Y66-A70 PolarHBondContact O-N 2.89Å
67K98.3Very high98.1Very high85 Ų8558.4 Ų58.437%0.3729%0.29SS..Hα-helixtrans-64.7-41.8172.1-76.8176.4178.9174.60111.8F35 P42 T63 Q64 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.04Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.42Å; P42-K67 PolarHBondContact O-NZ 3.12Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.11Å; T63-K67 PolarHBondContact O-N 3.06Å; T63-K67 VanDerWaalsContact O-N 3.1Å; Q64-K67 PolarHBondContact O-N 3.01Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.04Å; K67-Q71 PolarHBondContact O-N 2.9Å
68A98.4Very high98Very high57 Ų5757.7 Ų57.747%0.47128%0.282SS..Hα-helixtrans-64.7-46.8174.200000111Q64 I65 A70 Q71 T72Q64-A68 PolarHBondContact O-N 3.44Å; I65-A68 PolarHBondContact O-N 3.31Å; A68-A70 VanDerWaalsContact C-N 3.31Å; A68-A70 PolarHBondContact O-N 3.01Å; A68-Q71 WeakPolarHBondContact O-CB 3.14Å; A68-Q71 PolarHBondContact O-N 2.99Å; A68-T72 PolarHBondContact O-N 2.86Å; A68-T72 PolarHBondContact O-OG1 3.27Å
69Q98.3Very high98Very high35 Ų3561.1 Ų61.116%0.16430%0.301CS..Hα-helixtrans-59.2-40.9177.6-172.365.95300112.2Y8 F21 I65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.76Å; Y8-Q69 HydrophobicContact CE2-CG 3.6Å; F21-Q69 HydrophobicContact CE2-CB 4.2Å; F21-Q69 HydrophobicContact CE2-CG 3.6Å; F21-Q69 HydrophobicContact CZ-CB 4.1Å; F21-Q69 HydrophobicContact CZ-CG 3.82Å; I65-Q69 WeakPolarHBondContact O-CB 3.24Å; I65-Q69 PolarHBondContact O-N 3.43Å; Y66-Q69 PolarHBondContact O-N 2.86Å; Q69-Q71 PolarHBondContact O-N 3.06Å; Q69-T72 WeakPolarHBondContact O-CB 3.25Å; Q69-T72 PolarHBondContact O-N 2.99Å; Q69-T72 VanDerWaalsContact O-N 3.1Å; Q69-D73 PolarHBondContact NE2-OD1 2.99Å; Q69-D73 WeakPolarHBondContact O-CB 3.22Å; Q69-D73 PolarHBondContact O-N 2.91Å
70A98.1Very high98Very high17 Ų1759.7 Ų59.714%0.1430%0.296CS..Hα-helixtrans-58.6-34.5176.100000112.6F21 Y66 A68 R74F21-A70 HydrophobicContact CB-CB 3.62Å; F21-A70 HydrophobicContact CD1-CB 4.1Å; F21-A70 HydrophobicContact CD2-CB 4.25Å; F21-A70 HydrophobicContact CG-CB 3.73Å; Y66-A70 WeakPolarHBondContact O-CB 3.24Å; Y66-A70 PolarHBondContact O-N 2.89Å; A68-A70 VanDerWaalsContact C-N 3.31Å; A68-A70 PolarHBondContact O-N 3.01Å; A70-R74 WeakPolarHBondContact O-CB 3.02Å; A70-R74 PolarHBondContact O-N 3.26Å; A70-R74 VanDerWaalsContact O-N 3.15Å
71Q97.9Very high97.9Very high98 Ų9857.9 Ų57.946%0.45828%0.281SS..Hα-helixtrans-73.4-41.5173.5-62.4-53.3-49.500112K67 A68 Q69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.9Å; A68-Q71 WeakPolarHBondContact O-CB 3.14Å; A68-Q71 PolarHBondContact O-N 2.99Å; Q69-Q71 PolarHBondContact O-N 3.06Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 2.65Å; Q71-R74 WeakPolarHBondContact O-CB 2.85Å; Q71-R74 PolarHBondContact O-N 2.9Å; Q71-E75 PolarHBondContact O-N 2.86Å; Q71-E75 VanDerWaalsContact O-N 3.11Å
72T97.9Very high97.9Very high70 Ų7054.4 Ų54.443%0.42928%0.281SS..Hα-helixtrans-59.7-42.6174.6-590000112A68 Q69 E75 S76A68-T72 PolarHBondContact O-N 2.86Å; A68-T72 PolarHBondContact O-OG1 3.27Å; Q69-T72 WeakPolarHBondContact O-CB 3.25Å; Q69-T72 PolarHBondContact O-N 2.99Å; Q69-T72 VanDerWaalsContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 2.74Å; T72-S76 WeakPolarHBondContact O-CB 3.35Å; T72-S76 PolarHBondContact O-N 2.75Å; T72-S76 PolarHBondContact O-OG 2.72Å
73D97.9Very high97.9Very high5 Ų556.3 Ų56.33%0.02729%0.288CS..Hα-helixtrans-68-36.3178.2-80.116.5000111.9S10 F21 Q69 Q71 E75 S76 L77 L94S10-D73 WeakPolarHBondContact CB-OD2 3.25Å; S10-D73 WeakPolarHBondContact OG-CB 3.44Å; S10-D73 PolarHBondContact OG-OD2 3.2Å; F21-D73 HydrophobicContact CD2-CB 4.49Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.37Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.49Å; Q69-D73 PolarHBondContact NE2-OD1 2.99Å; Q69-D73 WeakPolarHBondContact O-CB 3.22Å; Q69-D73 PolarHBondContact O-N 2.91Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 2.65Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 3.46Å; D73-S76 PolarHBondContact O-N 2.8Å; D73-L77 WeakPolarHBondContact O-CB 3.21Å; D73-L77 WeakPolarHBondContact O-CG 3.45Å; D73-L77 PolarHBondContact O-N 2.96Å; D73-L94 HydrophobicContact CB-CD2 4.42Å
74R97.6Very high97.8Very high59 Ų5959 Ų5922%0.22330%0.297CS..Hα-helixtrans-59.3-44.6173.3174.6-168-177.5-163.81.6111.5E18 P19 A70 Q71 R78E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 VanDerWaalsContact CD-NH2 3.25Å; E18-R74 IonicContact OE1-CZ 2.63Å; E18-R74 IonicContact OE1-NE 2.79Å; E18-R74 IonicContact OE1-NH1 3.3Å; E18-R74 IonicContact OE1-NH2 3.95Å; E18-R74 PolarHBondContact OE1-NH2 3.02Å; E18-R74 VanDerWaalsContact OE2-CD 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.24Å; E18-R74 IonicContact OE2-CZ 3.32Å; E18-R74 IonicContact OE2-NE 3.11Å; E18-R74 PolarHBondContact OE2-NE 3.37Å; E18-R74 IonicContact OE2-NH2 3.16Å; E18-R74 PolarHBondContact OE2-NH2 3.36Å; P19-R74 HydrophobicContact CG-CB 4.26Å; P19-R74 HydrophobicContact CG-CG 4.17Å; A70-R74 WeakPolarHBondContact O-CB 3.02Å; A70-R74 PolarHBondContact O-N 3.26Å; A70-R74 VanDerWaalsContact O-N 3.15Å; Q71-R74 WeakPolarHBondContact O-CB 2.85Å; Q71-R74 PolarHBondContact O-N 2.9Å; R74-R78 VanDerWaalsContact CZ-NH2 3.33Å; R74-R78 VanDerWaalsContact NE-NH2 3.1Å; R74-R78 WeakPolarHBondContact O-CG 3.16Å; R74-R78 PolarHBondContact O-N 3.21Å
75E97.5Very high97.8Very high118 Ų11860.6 Ų60.655%0.55131%0.31SS*.Hα-helixtrans-67.8-40.8175.1-69.2-178.2179.600111.6Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.86Å; Q71-E75 VanDerWaalsContact O-N 3.11Å; T72-E75 PolarHBondContact O-N 2.74Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 3.46Å; E75-L77 PolarHBondContact O-N 3.23Å; E75-R78 WeakPolarHBondContact O-CB 3.24Å; E75-R78 PolarHBondContact O-N 3.37Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.49Å; E75-N79 PolarHBondContact O-ND2 3.33Å
76S98Very high97.7Very high37 Ų3759.6 Ų59.626%0.25930%0.303SS..Hα-helixtrans-61.2-43.4177.9-61.10000111.8T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.35Å; T72-S76 PolarHBondContact O-N 2.75Å; T72-S76 PolarHBondContact O-OG 2.72Å; D73-S76 PolarHBondContact O-N 2.8Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.96Å; S76-N79 PolarHBondContact O-N 3.08Å; S76-L80 WeakPolarHBondContact O-CB 3.47Å; S76-L80 VanDerWaalsContact O-CG 3.24Å; S76-L80 WeakPolarHBondContact O-CG 3.1Å; S76-L80 PolarHBondContact O-N 3.16Å
77L98.2Very high97.6Very high9 Ų963.2 Ų63.25%0.04733%0.329CS..Hα-helixtrans-59.1-37.9174.1-78167.1000112.4P19 D73 E75 R81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.65Å; P19-L77 HydrophobicContact CG-CD1 3.77Å; D73-L77 WeakPolarHBondContact O-CB 3.21Å; D73-L77 WeakPolarHBondContact O-CG 3.45Å; D73-L77 PolarHBondContact O-N 2.96Å; E75-L77 PolarHBondContact O-N 3.23Å; L77-R81 WeakPolarHBondContact O-CB 3.27Å; L77-R81 PolarHBondContact O-N 2.99Å; L77-R81 VanDerWaalsContact O-N 3.14Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L77-Y117 HydrophobicContact CD2-CE2 4.04Å
78R96.4Very high97.2Very high124 Ų12465.7 Ų65.747%0.46834%0.342SS..Hα-helixtrans-67.7-43.2175-69173.5-179.8163.9-0.4111.8R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.33Å; R74-R78 VanDerWaalsContact NE-NH2 3.1Å; R74-R78 WeakPolarHBondContact O-CG 3.16Å; R74-R78 PolarHBondContact O-N 3.21Å; E75-R78 WeakPolarHBondContact O-CB 3.24Å; E75-R78 PolarHBondContact O-N 3.37Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.96Å; R78-G82 PolarHBondContact O-N 3.4Å
79N97.3Very high96.9Very high83 Ų8367 Ų6744%0.44435%0.353SS..Hα-helixtrans-64.8-47178.8-70.2-27.1000111.5E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.49Å; E75-N79 PolarHBondContact O-ND2 3.33Å; S76-N79 PolarHBondContact O-N 3.08Å; N79-R81 PolarHBondContact O-N 3.15Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.13Å; N79-G82 PolarHBondContact O-N 2.91Å; N79-Y83 WeakPolarHBondContact O-CD1 3.44Å; N79-Y83 PolarHBondContact O-N 3.3Å
80L98.1Very high96.7Very high8 Ų866.4 Ų66.44%0.04236%0.356CS..Hα-helixtrans-59.5-46.9178.8-71.8165.4000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.47Å; S76-L80 VanDerWaalsContact O-CG 3.24Å; S76-L80 WeakPolarHBondContact O-CG 3.1Å; S76-L80 PolarHBondContact O-N 3.16Å; L80-G82 PolarHBondContact O-N 3.15Å; L80-Y83 PolarHBondContact O-N 2.84Å; L80-Y84 HydrophobicContact CD2-CE2 4.23Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.48Å; L80-Y84 PolarHBondContact O-N 3.44Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 4.22Å; L80-L94 HydrophobicContact CD1-CG 4.43Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 4Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.91Å; L80-Y117 HydrophobicContact CD1-CG 4.1Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.38Å; L80-Y122 HydrophobicContact CD2-CD2 4.08Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.45Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.45Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.28Å
81R96.9Very high96.6Very high69 Ų6969 Ų6926%0.2637%0.373SS..Hα-helixtrans-53.2-42.1173.9-172.6-174.366.1170.311.9111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.27Å; L77-R81 PolarHBondContact O-N 2.99Å; L77-R81 VanDerWaalsContact O-N 3.14Å; N79-R81 PolarHBondContact O-N 3.15Å; R81-N85 PolarHBondContact O-N 2.88Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 2.81Å; R81-E88 IonicContact CZ-OE1 2.73Å; R81-E88 VanDerWaalsContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact NH1-CG 3.32Å; R81-E88 IonicContact NH1-OE1 3.72Å; R81-E88 PolarHBondContact NH1-OE1 2.83Å; R81-E88 VanDerWaalsContact NH1-OE1 3.15Å; R81-E88 IonicContact NH2-OE1 3.15Å; R81-E88 PolarHBondContact NH2-OE1 2.87Å
82G97.1Very high96.6Very high43 Ų4365.1 Ų65.144%0.44336%0.355SS..Hα-helixtrans-65.9-46175.500000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.4Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.13Å; N79-G82 PolarHBondContact O-N 2.91Å; L80-G82 PolarHBondContact O-N 3.15Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.07Å; G82-N85 PolarHBondContact O-N 2.82Å; G82-N85 VanDerWaalsContact O-N 3.13Å
83Y97.9Very high96.7Very high56 Ų5663.6 Ų63.622%0.2235%0.345CS..Hα-helixtrans-60.7-36.5178.7-64-12.6000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.44Å; N79-Y83 PolarHBondContact O-N 3.3Å; L80-Y83 PolarHBondContact O-N 2.84Å; Y83-I141 HydrophobicContact CD1-CD1 4.13Å; Y83-I141 HydrophobicContact CE1-CD1 4.43Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.23Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; Y83-K145 PolarHBondContact OH-NZ 3.35Å
84Y97.9Very high96.7Very high67 Ų6763.7 Ų63.726%0.26335%0.346SS..THydrogen-bonded Turntrans-91.23.8178.7-69.7-73.6000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.23Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.48Å; L80-Y84 PolarHBondContact O-N 3.44Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.07Å; Y84-Q86 PolarHBondContact O-N 3.46Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; 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 3.86Å; Y84-Y117 HydrophobicContact CE2-CE1 3.86Å; Y84-Y117 HydrophobicContact CE2-CG 4.49Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.43Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.5Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.77Å; Y84-D136 PolarHBondContact OH-OD2 2.9Å; Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.91Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.9Very high96.8Very high150 Ų15064.4 Ų64.480%0.80235%0.352SS*.THydrogen-bonded Turntrans51.339.2-177.4-58.7-60.6000113.5R81 G82R81-N85 PolarHBondContact O-N 2.88Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 2.82Å; G82-N85 VanDerWaalsContact O-N 3.13Å
86Q97.1Very high96.8Very high58 Ų5859.2 Ų59.227%0.27133%0.328SS..  trans-87.1151.9-176.5-70.7166.7-31.600111.9R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 2.81Å; Y84-Q86 PolarHBondContact O-N 3.46Å; Q86-H92 PolarHBondContact NE2-CE1 3.45Å; Q86-H92 PolarHBondContact OE1-CE1 3.24Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 3.03Å; Q86-D118 PolarHBondContact NE2-OD2 3.05Å
87S94.9Very high96.8Very high79 Ų7958.3 Ų58.355%0.55232%0.32SS*.  trans-70.1155.8-179.377.60000112.9A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.79Å; S87-G90 PolarHBondContact O-N 3.18Å
88E91.1Very high96.9Very high137 Ų13759 Ų5964%0.6432%0.322SS*.THydrogen-bonded Turntrans-71.2-19.3176.6-53.2-149.7120.300114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.3Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.18Å; R81-E88 IonicContact CZ-OE1 2.73Å; R81-E88 VanDerWaalsContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact NH1-CG 3.32Å; R81-E88 IonicContact NH1-OE1 3.72Å; R81-E88 PolarHBondContact NH1-OE1 2.83Å; R81-E88 VanDerWaalsContact NH1-OE1 3.15Å; R81-E88 IonicContact NH2-OE1 3.15Å; R81-E88 PolarHBondContact NH2-OE1 2.87Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A91.9Very high97Very high86 Ų8653.1 Ų53.171%0.71130%0.3SS*.THydrogen-bonded Turntrans-79.4-15.1-178.200000113S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.79Å
90G93.1Very high97.1Very high22 Ų2249.1 Ų49.123%0.22728%0.279CS..  trans-75.9134.3-179.600000112.7P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.39Å; S87-G90 PolarHBondContact O-N 3.18Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.94Å
91S97.2Very high97.1Very high71 Ų7150.3 Ų50.350%0.49729%0.285SS..  trans-82.5134.4164-179.90000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.09Å; S12-S91 PolarHBondContact O-OG 2.86Å
92H98.4Very high97.1Very high17 Ų1747.1 Ų47.18%0.07927%0.273CS..  trans-132.6149.6-175.5-64.4-74.2000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.27Å; S12-H92 PolarHBondContact N-O 2.86Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 3.29Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; Q86-H92 PolarHBondContact NE2-CE1 3.45Å; Q86-H92 PolarHBondContact OE1-CE1 3.24Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; G90-H92 PolarHBondContact O-CD2 2.94Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.48Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 3.16Å; H92-D118 WeakPolarHBondContact CA-OD1 3.5Å; H92-D118 WeakPolarHBondContact CB-OD1 3.5Å; H92-D118 IonicContact CE1-OD2 3.95Å; H92-D118 IonicContact CG-OD1 3.28Å; H92-D118 IonicContact CG-OD2 3.29Å; H92-D118 IonicContact ND1-OD1 3.4Å; H92-D118 IonicContact ND1-OD2 3.64Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å
93T98.7Very high97.1Very high37 Ų3745.2 Ų45.223%0.22725%0.254CS..EExtended strand (participates in β ladder)trans-121.3124.9-178.2-54.60000110.6T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.98Å; S10-T93 CarbonylContact O-C 3.48Å; S10-T93 WeakPolarHBondContact O-CA 3.15Å; V11-T93 HydrophobicContact CG2-CG2 4.07Å; T93-Q95 HydrophobicContact CG2-CG 3.76Å; T93-Y117 CarbonylContact O-C 3.53Å; T93-Y117 WeakPolarHBondContact O-CA 3.48Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.32Å; T93-D118 PolarHBondContact N-OD1 3.47Å; T93-D118 PolarHBondContact O-N 3.38Å
94L98.8Very high97Very high7 Ų748.3 Ų48.34%0.03728%0.281CS..EExtended strand (participates in β ladder)trans-104.3130.4167174.761000108S10 D73 L77 L80 Y115 A116S10-L94 PolarHBondContact N-O 3.39Å; S10-L94 PolarHBondContact O-N 3.12Å; D73-L94 HydrophobicContact CB-CD2 4.42Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 4.22Å; L80-L94 HydrophobicContact CD1-CG 4.43Å; L94-Y115 HydrophobicContact CD1-CD1 4.42Å; L94-A116 WeakPolarHBondContact CD1-O 3.48Å
95Q98.8Very high96.8Very high75 Ų7550.1 Ų50.135%0.3530%0.295SS..EExtended strand (participates in β ladder)trans-125.8147.5175.4-54.4-177.8-91.500109.4Y8 T9 T93 Y115 A116Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.33Å; T9-Q95 HydrophobicContact CG2-CG 4.28Å; T93-Q95 HydrophobicContact CG2-CG 3.76Å; Q95-Y115 CarbonylContact O-C 3.58Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.15Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 3.35Å; Q95-A116 PolarHBondContact O-N 3.01Å
96S98.4Very high96.7Very high8 Ų843.7 Ų43.76%0.05626%0.264CS..EExtended strand (participates in β ladder)trans-136151.2166.5700000111.3F7 Y8 Q114F7-S96 WeakPolarHBondContact CA-O 3.37Å; Y8-S96 WeakPolarHBondContact CB-OG 3.2Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.42Å; Y8-S96 PolarHBondContact N-O 3.06Å; Y8-S96 PolarHBondContact O-N 2.84Å; S96-Q114 CarbonylContact C-O 3.59Å; S96-Q114 WeakPolarHBondContact CA-O 3.38Å
97M98.6Very high96.6Very high18 Ų1849.1 Ų49.19%0.08928%0.282CS..EExtended strand (participates in β ladder)trans-131.9126.9169.9-173.6-74.6-7100108R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CB-SD 4.38Å; R5-M97 HydrophobicContact CG-SD 4.11Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.98Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.11Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CG-CG 4.4Å; F7-M97 HydrophobicContact CZ-CG 3.91Å; M97-H112 HydrophobicContact CE-CB 3.74Å; M97-H112 HydrophobicContact SD-CB 4.11Å; M97-D113 WeakPolarHBondContact O-CA 3.19Å; M97-Q114 HydrophobicContact CB-CG 3.93Å; M97-Q114 HydrophobicContact CE-CG 3.98Å; M97-Q114 PolarHBondContact N-O 3.48Å; M97-Q114 WeakPolarHBondContact O-CG 3.33Å; M97-Q114 PolarHBondContact O-N 2.95Å
98Y98.8Very high96.8Very high24 Ų2447.7 Ų47.79%0.09427%0.268CS..EExtended strand (participates in β ladder)trans-141.4156.7172.869.9-86.3000110.3R5 Y6 Y8 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.4Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.45Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CG-CE1 4.38Å; Y6-Y98 HydrophobicContact CG-CE2 4.13Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 2.91Å; Y6-Y98 PolarHBondContact O-N 2.86Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å; Y8-Y98 HydrophobicContact CD1-CE1 4.47Å; Y8-Y98 HydrophobicContact CD2-CE1 4.2Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.6Å; Y8-Y98 HydrophobicContact CE2-CE1 3.6Å; Y8-Y98 AromaticContact CZ-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CZ 3.85Å; Y8-Y98 PolarHBondContact OH-OH 3.22Å; Y98-H112 CarbonylContact C-O 3.6Å; Y98-H112 WeakPolarHBondContact CA-O 3.17Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.47Å; Y98-Y158 AromaticContact CD2-CE1 3.78Å; Y98-Y158 HydrophobicContact CD2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.94Å
99G98.7Very high97.1Very high0 Ų046.5 Ų46.50%027%0.265CS..EExtended strand (participates in β ladder)trans163.4179.1-173.400000113.8M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; G99-H112 PolarHBondContact N-O 2.82Å; G99-H112 PolarHBondContact O-N 2.93Å; G99-L159 WeakPolarHBondContact O-CD2 3.49Å
100C98.8Very high97.4Very high0 Ų047.1 Ų47.10%025%0.249CC..EExtended strand (participates in β ladder)trans-132.9143.8-178.451.30000110.9S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.2Å; M4-C100 PolarHBondContact N-O 3.44Å; M4-C100 PolarHBondContact O-N 2.85Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.43Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.46Å; C100-C163 PolarHBondContact N-SG 2.89Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.21Å
101D98.6Very high97.7Very high32 Ų3246.3 Ų46.317%0.17124%0.241CC..EExtended strand (participates in β ladder)trans-105.7135.8168.6-53.3-39.4000108.6H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.33Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; R5-D101 IonicContact CZ-OD1 3.69Å; R5-D101 IonicContact NH2-OD1 3.72Å; R5-D101 PolarHBondContact NH2-OD1 2.83Å; R5-D101 IonicContact NH2-OD2 3.69Å; D101-L109 PolarHBondContact O-N 2.84Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 3.27Å; D101-R110 PolarHBondContact O-N 3.45Å; D101-H112 IonicContact OD1-NE2 3.52Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 3.61Å; D101-H112 IonicContact OD2-NE2 3.63Å; D101-H112 PolarHBondContact OD2-NE2 3.22Å
102V98.4Very high97.7Very high2 Ų244.2 Ų44.21%0.01222%0.223CC..EExtended strand (participates in β ladder)trans-121.1144.7178.9-60.50000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 WeakPolarHBondContact CB-O 3.35Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.38Å; H2-V102 PolarHBondContact O-N 3.36Å; V102-R107 CarbonylContact C-O 3.55Å; V102-R107 VanDerWaalsContact CA-O 3.24Å; V102-R107 WeakPolarHBondContact CA-O 3.41Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97Very high97.8Very high3 Ų343.5 Ų43.53%0.03122%0.22CC..  trans-76.5175.3178.100000112.7D105 G106 R107 L109G103-D105 PolarHBondContact O-N 2.74Å; G103-G106 WeakPolarHBondContact O-CA 3.23Å; G103-G106 PolarHBondContact O-N 2.63Å; G103-R107 PolarHBondContact N-O 2.8Å; G103-L109 VanDerWaalsContact CA-CD1 3.48Å
104P94.6Very high97.8Very high122 Ų12246 Ų4679%0.79223%0.229SC*.THydrogen-bonded Turntrans-59.9-24.9173.9-22.434.1000113.6G106P104-G106 PolarHBondContact O-N 2.61Å
105D94.5Very high97.8Very high105 Ų10546.9 Ų46.956%0.56123%0.232SC*.THydrogen-bonded Turntrans-81.12.8173.467.2-12.4000113.1G103 R107G103-D105 PolarHBondContact O-N 2.74Å; D105-R107 HydrophobicContact CB-CG 4.47Å; D105-R107 PolarHBondContact O-N 2.91Å; D105-R107 PolarHBondContact OD1-N 2.92Å; D105-R107 WeakPolarHBondContact OD2-CD 3.44Å; D105-R107 VanDerWaalsContact OD2-CG 3.29Å; D105-R107 WeakPolarHBondContact OD2-CG 3.49Å
106G93.4Very high97.8Very high14 Ų1444.1 Ų44.114%0.14422%0.222CC..SBendtrans72.42.5-17800000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.23Å; G103-G106 PolarHBondContact O-N 2.63Å; P104-G106 PolarHBondContact O-N 2.61Å; G106-V164 WeakPolarHBondContact O-CG1 3.12Å; G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.24Å; G106-R168 PolarHBondContact O-NE 2.89Å; G106-R168 PolarHBondContact O-NH2 2.85Å
107R96.8Very high97.8Very high172 Ų17244.2 Ų44.265%0.64922%0.221SC*.  trans-80.2152.3-179.3-59.7-177.685.4110.41.1110.7V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.55Å; V102-R107 VanDerWaalsContact CA-O 3.24Å; V102-R107 WeakPolarHBondContact CA-O 3.41Å; G103-R107 PolarHBondContact N-O 2.8Å; D105-R107 HydrophobicContact CB-CG 4.47Å; D105-R107 PolarHBondContact O-N 2.91Å; D105-R107 PolarHBondContact OD1-N 2.92Å; D105-R107 WeakPolarHBondContact OD2-CD 3.44Å; D105-R107 VanDerWaalsContact OD2-CG 3.29Å; D105-R107 WeakPolarHBondContact OD2-CG 3.49Å; R107-L109 PolarHBondContact O-N 3.25Å
108L98.3Very high97.8Very high49 Ų4946.4 Ų46.426%0.25723%0.233SC..EExtended strand (participates in β ladder)trans-57.6125.2174.4-175.769.3000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.47Å; 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 4Å; L108-V164 HydrophobicContact CD1-CG2 3.93Å
109L97.9Very high97.7Very high113 Ų11348.1 Ų48.159%0.59226%0.258SS*.EExtended strand (participates in β ladder)trans-96.4-43.8168.8-68.8178.1000111.1D101 G103 R107D101-L109 PolarHBondContact O-N 2.84Å; G103-L109 VanDerWaalsContact CA-CD1 3.48Å; R107-L109 PolarHBondContact O-N 3.25Å
110R98Very high97.7Very high98 Ų9855.9 Ų55.937%0.3729%0.292SS..EExtended strand (participates in β ladder)trans-153.7136.3-176.2-173.8175.8-176.51155.6110.9C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.43Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 3.27Å; D101-R110 PolarHBondContact O-N 3.45Å; L108-R110 WeakPolarHBondContact CD1-O 3.47Å; R110-H112 WeakPolarHBondContact CD-CE1 3.28Å; R110-H112 PolarHBondContact NE-CE1 2.92Å; R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 VanDerWaalsContact CZ-CG 3.48Å; R110-E127 IonicContact CZ-OE1 2.77Å; R110-E127 IonicContact NH1-OE1 3.44Å; R110-E127 PolarHBondContact NH1-OE1 3.29Å; R110-E127 IonicContact NH1-OE2 2.77Å; R110-E127 IonicContact NH2-OE1 3.52Å; R110-E127 PolarHBondContact NH2-OE1 3.45Å
111G98.6Very high97.7Very high5 Ų562.2 Ų62.25%0.05233%0.326CS..EExtended strand (participates in β ladder)trans-103.3150.6166.900000110.9
112H98.6Very high97.7Very high27 Ų2761.1 Ų61.113%0.12532%0.319CS..EExtended strand (participates in β ladder)trans-131.8138.1179.6-55.1-95.1000109.7M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.74Å; M97-H112 HydrophobicContact SD-CB 4.11Å; Y98-H112 CarbonylContact C-O 3.6Å; Y98-H112 WeakPolarHBondContact CA-O 3.17Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.47Å; G99-H112 PolarHBondContact N-O 2.82Å; G99-H112 PolarHBondContact O-N 2.93Å; D101-H112 IonicContact OD1-NE2 3.52Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 3.61Å; D101-H112 IonicContact OD2-NE2 3.63Å; D101-H112 PolarHBondContact OD2-NE2 3.22Å; R110-H112 WeakPolarHBondContact CD-CE1 3.28Å; R110-H112 PolarHBondContact NE-CE1 2.92Å
113D98.7Very high97.7Very high3 Ų361.2 Ų61.22%0.01632%0.32CS..EExtended strand (participates in β ladder)trans-154.3106.3165-174.116.5000108.1M97 Y115 L125 R155M97-D113 WeakPolarHBondContact O-CA 3.19Å; D113-Y115 WeakPolarHBondContact OD1-CE2 3.44Å; D113-Y115 PolarHBondContact OD1-OH 3.1Å; D113-L125 HydrophobicContact CB-CB 3.97Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 WeakPolarHBondContact O-CB 3.48Å; D113-L125 PolarHBondContact O-N 3.28Å; D113-R155 WeakPolarHBondContact OD2-CD 3.49Å; D113-R155 VanDerWaalsContact OD2-CG 3.31Å; D113-R155 WeakPolarHBondContact OD2-CG 3.4Å; D113-R155 IonicContact OD2-CZ 3.15Å; D113-R155 IonicContact OD2-NE 3.71Å; D113-R155 PolarHBondContact OD2-NE 3.32Å
114Q98.6Very high97.8Very high89 Ų8962.5 Ų62.542%0.41633%0.33SS..EExtended strand (participates in β ladder)trans-138.2144.8-173.961.1-179.111.600111.6S96 M97 A124S96-Q114 CarbonylContact C-O 3.59Å; S96-Q114 WeakPolarHBondContact CA-O 3.38Å; M97-Q114 HydrophobicContact CB-CG 3.93Å; M97-Q114 HydrophobicContact CE-CG 3.98Å; M97-Q114 PolarHBondContact N-O 3.48Å; M97-Q114 WeakPolarHBondContact O-CG 3.33Å; M97-Q114 PolarHBondContact O-N 2.95Å; Q114-A124 HydrophobicContact CB-CB 3.94Å
115Y98.8Very high98Very high26 Ų2657.4 Ų57.410%0.10230%0.296CS..EExtended strand (participates in β ladder)trans-124.9142.7-177.5-62.9-104.1000110.2L94 Q95 D113 Y122 I123 W146 R155L94-Y115 HydrophobicContact CD1-CD1 4.42Å; Q95-Y115 CarbonylContact O-C 3.58Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.15Å; D113-Y115 WeakPolarHBondContact OD1-CE2 3.44Å; D113-Y115 PolarHBondContact OD1-OH 3.1Å; Y115-Y122 WeakPolarHBondContact O-CB 3.38Å; Y115-Y122 PolarHBondContact O-N 2.66Å; Y115-I123 HydrophobicContact CD2-CG2 3.98Å; Y115-I123 HydrophobicContact CG-CG2 4.31Å; Y115-I123 PolarHBondContact N-O 2.85Å; Y115-I123 PolarHBondContact O-N 3.12Å; Y115-W146 AromaticContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CZ3 4.19Å; Y115-W146 HydrophobicContact CE1-CH2 4.37Å; Y115-W146 AromaticContact CE2-CH2 3.47Å; Y115-W146 HydrophobicContact CE2-CH2 3.47Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.47Å; Y115-W146 AromaticContact CE2-CZ3 3.96Å; Y115-W146 HydrophobicContact CE2-CZ3 3.96Å; Y115-W146 HydrophobicContact CG-CH2 4.43Å; Y115-W146 AromaticContact CZ-CH2 3.8Å; Y115-R155 PolarHBondContact OH-NH2 3.12Å
116A98.8Very high98.2Very high16 Ų1654.6 Ų54.613%0.13228%0.281CS..EExtended strand (participates in β ladder)trans-128.3145.6173.600000110.5L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 3.35Å; Q95-A116 PolarHBondContact O-N 3.01Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.33Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.24Å
117Y98.8Very high98.4Very high10 Ų1060.4 Ų60.44%0.03931%0.305CS..EExtended strand (participates in β ladder)trans-126.7127.1176.3-172.9-121.9000110.3L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.04Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 4Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.91Å; L80-Y117 HydrophobicContact CD1-CG 4.1Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; 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 3.86Å; Y84-Y117 HydrophobicContact CE2-CE1 3.86Å; Y84-Y117 HydrophobicContact CE2-CG 4.49Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Q86-Y117 PolarHBondContact OE1-OH 3.03Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.48Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 3.16Å; T93-Y117 CarbonylContact O-C 3.53Å; T93-Y117 WeakPolarHBondContact O-CA 3.48Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.32Å; Y117-G119 PolarHBondContact O-N 2.65Å; Y117-K120 PolarHBondContact N-O 2.83Å; Y117-K120 PolarHBondContact O-N 3.44Å; Y117-K120 VanDerWaalsContact O-N 3.07Å
118D98.4Very high98.5Very high65 Ų6556 Ų5635%0.34829%0.294SS..THydrogen-bonded Turntrans49.340.1-174.6-66.5-23000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.05Å; H92-D118 WeakPolarHBondContact CA-OD1 3.5Å; H92-D118 WeakPolarHBondContact CB-OD1 3.5Å; H92-D118 IonicContact CE1-OD2 3.95Å; H92-D118 IonicContact CG-OD1 3.28Å; H92-D118 IonicContact CG-OD2 3.29Å; H92-D118 IonicContact ND1-OD1 3.4Å; H92-D118 IonicContact ND1-OD2 3.64Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å; T93-D118 PolarHBondContact N-OD1 3.47Å; T93-D118 PolarHBondContact O-N 3.38Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.85Å
119G97.8Very high98.5Very high60 Ų6054.1 Ų54.162%0.61928%0.284SS*.THydrogen-bonded Turntrans77.99.7176.900000115.2Y117Y117-G119 PolarHBondContact O-N 2.65Å
120K98.6Very high98.5Very high162 Ų16256.6 Ų56.670%0.70429%0.286SS*.EExtended strand (participates in β ladder)trans-116.3147.3175.5-62.3-178.6-177.91780110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.33Å; A116-K120 VanDerWaalsContact CB-O 3.28Å; A116-K120 WeakPolarHBondContact CB-O 3.24Å; Y117-K120 PolarHBondContact N-O 2.83Å; Y117-K120 PolarHBondContact O-N 3.44Å; Y117-K120 VanDerWaalsContact O-N 3.07Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.85Å; K120-Y122 PolarHBondContact O-N 3.45Å
121D98.7Very high98.5Very high134 Ų13453.8 Ų53.872%0.71728%0.281SS*.EExtended strand (participates in β ladder)trans-53.8137.2173.9-63.9-13.8000110.5A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å
122Y98.8Very high98.5Very high8 Ų854 Ų543%0.03128%0.28CS..EExtended strand (participates in β ladder)trans-115.5-65178.9-179-109.4000110.5L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.38Å; L80-Y122 HydrophobicContact CD2-CD2 4.08Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.45Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.45Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.28Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.43Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.5Å; Y115-Y122 WeakPolarHBondContact O-CB 3.38Å; Y115-Y122 PolarHBondContact O-N 2.66Å; K120-Y122 PolarHBondContact O-N 3.45Å; Y122-A135 VanDerWaalsContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.25Å; Y122-A135 PolarHBondContact O-N 3.4Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 3.18Å; Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.44Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.31Å; Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 2.83Å
123I98.8Very high98.5Very high4 Ų456.5 Ų56.52%0.02130%0.297CS..EExtended strand (participates in β ladder)trans-149.6142.6178.2-163.1173.4000110.4Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 3.98Å; Y115-I123 HydrophobicContact CG-CG2 4.31Å; Y115-I123 PolarHBondContact N-O 2.85Å; Y115-I123 PolarHBondContact O-N 3.12Å; I123-W132 HydrophobicContact CD1-CB 4.09Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.36Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 4.1Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T133 WeakPolarHBondContact CG1-O 3.15Å; I123-T142 HydrophobicContact CD1-CG2 4.11Å; I123-Q143 HydrophobicContact CD1-CB 3.86Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.73Å
124A98.8Very high98.5Very high30 Ų3057.4 Ų57.425%0.24831%0.305CS..EExtended strand (participates in β ladder)trans-136.2141.3178.700000112Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.94Å; A124-W132 VanDerWaalsContact C-CE3 3.47Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.37Å; A124-T133 PolarHBondContact N-O 2.86Å; A124-T133 PolarHBondContact O-N 2.85Å
125L98.8Very high98.5Very high16 Ų1656 Ų568%0.08431%0.309CS..EExtended strand (participates in β ladder)trans-72128.8170.6-175.165.2000108.8D113 L129 W132 A152 R155 L159D113-L125 HydrophobicContact CB-CB 3.97Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 WeakPolarHBondContact O-CB 3.48Å; D113-L125 PolarHBondContact O-N 3.28Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 3.96Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.12Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-W132 HydrophobicContact CG-CH2 4.45Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; L125-W132 VanDerWaalsContact N-CE3 3.34Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-R155 HydrophobicContact CD2-CB 4.06Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å
126N98.8Very high98.5Very high45 Ų4557.4 Ų57.424%0.24132%0.319CS..  trans-73.4162.6179.4-66.6-29.8000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.9Å; N126-D128 VanDerWaalsContact O-N 3.07Å; N126-L129 WeakPolarHBondContact O-CA 3.44Å; N126-L129 PolarHBondContact O-N 2.84Å; N126-S131 WeakPolarHBondContact CB-O 3.3Å; N126-S131 WeakPolarHBondContact CB-OG 2.98Å; N126-S131 PolarHBondContact N-O 2.94Å; N126-S131 PolarHBondContact ND2-O 2.9Å; N126-S131 PolarHBondContact ND2-OG 3.07Å; N126-T133 PolarHBondContact ND2-OG1 3.48Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.29Å
127E97.9Very high98.5Very high137 Ų13762 Ų6264%0.6435%0.345SS*.THydrogen-bonded Turntrans-59.9-21.6-179.3-66.8179.2-160.400113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 VanDerWaalsContact CZ-CG 3.48Å; R110-E127 IonicContact CZ-OE1 2.77Å; R110-E127 IonicContact NH1-OE1 3.44Å; R110-E127 PolarHBondContact NH1-OE1 3.29Å; R110-E127 IonicContact NH1-OE2 2.77Å; R110-E127 IonicContact NH2-OE1 3.52Å; R110-E127 PolarHBondContact NH2-OE1 3.45Å; E127-L129 PolarHBondContact O-N 3.21Å
128D97.9Very high98.4Very high78 Ų7861.8 Ų61.842%0.41735%0.346SS..THydrogen-bonded Turntrans-71.3-9174.369.33.9000113.6N126 R130 S131N126-D128 PolarHBondContact O-N 2.9Å; N126-D128 VanDerWaalsContact O-N 3.07Å; D128-R130 WeakPolarHBondContact O-CG 3.32Å; D128-R130 PolarHBondContact O-N 2.62Å; D128-R130 PolarHBondContact OD1-N 3.19Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.82Å; D128-S131 PolarHBondContact OD1-OG 2.98Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.43Å; D128-S131 PolarHBondContact OD2-OG 3.34Å
129L98.3Very high98.4Very high11 Ų1158.7 Ų58.76%0.05833%0.329CS..SBendtrans53.329.6-175.1-52.7-177.8000113.3L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; N126-L129 WeakPolarHBondContact O-CA 3.44Å; N126-L129 PolarHBondContact O-N 2.84Å; E127-L129 PolarHBondContact O-N 3.21Å; L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.87Å; L129-R156 HydrophobicContact CD1-CG 4.17Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.36Å
130R98Very high98.5Very high165 Ų16559.4 Ų59.462%0.62332%0.316SS*.SBendtrans-136-30.2-174.2-70.5172.4-170.3-151.82.9112.9D128D128-R130 WeakPolarHBondContact O-CG 3.32Å; D128-R130 PolarHBondContact O-N 2.62Å; D128-R130 PolarHBondContact OD1-N 3.19Å
131S98.3Very high98.5Very high38 Ų3854.6 Ų54.627%0.26630%0.298SS..  trans-118.1160.9-177.862.90000111.7N126 D128N126-S131 WeakPolarHBondContact CB-O 3.3Å; N126-S131 WeakPolarHBondContact CB-OG 2.98Å; N126-S131 PolarHBondContact N-O 2.94Å; N126-S131 PolarHBondContact ND2-O 2.9Å; N126-S131 PolarHBondContact ND2-OG 3.07Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 2.82Å; D128-S131 PolarHBondContact OD1-OG 2.98Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.43Å; D128-S131 PolarHBondContact OD2-OG 3.34Å
132W98.8Very high98.5Very high9 Ų949 Ų493%0.03427%0.268CS..EExtended strand (participates in β ladder)trans-117.7147.1-179.3-61.391.7000110.7I123 A124 L125 Q143 W146 E151 A152 R155I123-W132 HydrophobicContact CD1-CB 4.09Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.36Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 4.1Å; A124-W132 VanDerWaalsContact C-CE3 3.47Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.37Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 3.96Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.12Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-W132 HydrophobicContact CG-CH2 4.45Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; L125-W132 VanDerWaalsContact N-CE3 3.34Å; W132-Q143 HydrophobicContact CB-CG 4.21Å; W132-Q143 PolarHBondContact O-NE2 3.45Å; W132-Q143 VanDerWaalsContact O-NE2 3.1Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.53Å; W132-W146 HydrophobicContact CH2-CE3 3.53Å; 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 4.48Å; W132-W146 AromaticContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CE3 3.54Å; W132-W146 AromaticContact CZ2-CZ3 3.97Å; W132-W146 HydrophobicContact CZ2-CZ3 3.97Å; W132-W146 AromaticContact CZ3-CE3 3.67Å; W132-W146 HydrophobicContact CZ3-CE3 3.67Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; W132-E151 HydrophobicContact CZ2-CB 4.35Å; W132-A152 HydrophobicContact CZ2-CB 4.36Å; W132-R155 HydrophobicContact CH2-CG 4.34Å
133T98.8Very high98.5Very high80 Ų8050.5 Ų50.549%0.49128%0.276SS..EExtended strand (participates in β ladder)trans-107.9116.7166.6-66.30000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T133 WeakPolarHBondContact CG1-O 3.15Å; A124-T133 PolarHBondContact N-O 2.86Å; A124-T133 PolarHBondContact O-N 2.85Å; N126-T133 PolarHBondContact ND2-OG1 3.48Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.29Å
134A98.8Very high98.5Very high22 Ų2258 Ų5818%0.18230%0.304CS..EExtended strand (participates in β ladder)trans-93.1133.1174.400000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.35Å
135A98.6Very high98.4Very high61 Ų6162 Ų6250%0.50432%0.315SS..SBendtrans-76.4-30.7-176.300000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 VanDerWaalsContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.25Å; Y122-A135 PolarHBondContact O-N 3.4Å
136D98.4Very high98.4Very high55 Ų5563.8 Ų63.829%0.29432%0.321SS..SBendtrans-149.4-176.3-178.766.626.7000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.77Å; Y84-D136 PolarHBondContact OH-OD2 2.9Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.3Å; D136-A138 WeakPolarHBondContact OD1-CA 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.49Å; D136-A138 PolarHBondContact OD1-N 3.4Å; D136-A139 PolarHBondContact O-N 3.29Å; D136-A139 PolarHBondContact OD1-N 3.19Å; D136-Q140 WeakPolarHBondContact O-CG 3.24Å; D136-Q140 PolarHBondContact O-N 2.89Å
137T98.2Very high98.4Very high112 Ų11266.2 Ų66.269%0.68733%0.331SS*.Hα-helixtrans-66.7-27.3-179.151.20000113.6
138A97.9Very high98.4Very high6 Ų663.8 Ų63.85%0.0534%0.335CS..Hα-helixtrans-72.2-44.6174.400000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.91Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 3.18Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.3Å; D136-A138 WeakPolarHBondContact OD1-CA 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.49Å; D136-A138 PolarHBondContact OD1-N 3.4Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.43Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.14Å; A138-I141 PolarHBondContact O-N 3.46Å
139A98.6Very high98.4Very high0 Ų062.5 Ų62.50%033%0.334CS..Hα-helixtrans-60.7-33174.700000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.44Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.31Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3.29Å; D136-A139 PolarHBondContact OD1-N 3.19Å; A139-I141 PolarHBondContact O-N 3.01Å; A139-T142 WeakPolarHBondContact O-CB 3.47Å; A139-T142 PolarHBondContact O-N 3.49Å; A139-Q143 PolarHBondContact O-N 3.24Å
140Q98.8Very high98.4Very high75 Ų7569.3 Ų69.335%0.3536%0.359SS..Hα-helixtrans-60.8-26.8173.2-73.6174.88.400113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.24Å; D136-Q140 PolarHBondContact O-N 2.89Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.43Å; Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 3.02Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.4Very high98.4Very high61 Ų6164 Ų6431%0.31334%0.342SS..Hα-helixtrans-66.3-45.6173.7-56.7171.3000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.13Å; Y83-I141 HydrophobicContact CE1-CD1 4.43Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.23Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.14Å; A138-I141 PolarHBondContact O-N 3.46Å; A139-I141 PolarHBondContact O-N 3.01Å; I141-K145 WeakPolarHBondContact O-CG 3.41Å; I141-K145 PolarHBondContact O-N 3.47Å
142T98.4Very high98.4Very high17 Ų1762.6 Ų62.610%0.10433%0.332CS..Hα-helixtrans-63.4-46.4174.7-69.10000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 2.83Å; I123-T142 HydrophobicContact CD1-CG2 4.11Å; A139-T142 WeakPolarHBondContact O-CB 3.47Å; A139-T142 PolarHBondContact O-N 3.49Å; T142-R144 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 2.82Å; T142-K145 WeakPolarHBondContact O-CB 3.41Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.08Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.3Å; T142-W146 HydrophobicContact CG2-CZ2 3.87Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 PolarHBondContact O-N 3.42Å
143Q98.8Very high98.4Very high39 Ų3967.3 Ų67.318%0.18236%0.355CS..Hα-helixtrans-51.4-52.1178.8176.917317.700111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.86Å; W132-Q143 HydrophobicContact CB-CG 4.21Å; W132-Q143 PolarHBondContact O-NE2 3.45Å; W132-Q143 VanDerWaalsContact O-NE2 3.1Å; A134-Q143 HydrophobicContact CB-CB 4.35Å; A139-Q143 PolarHBondContact O-N 3.24Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.22Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.42Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CB 3.2Å; Q143-E147 WeakPolarHBondContact O-CG 3.33Å; Q143-E147 PolarHBondContact O-N 3.26Å
144R98.7Very high98.3Very high161 Ų16169.2 Ų69.261%0.60836%0.358SS*.Hα-helixtrans-60.7-38-179.7-68.7170.3-168.71577.6112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 3.02Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 2.82Å; R144-A148 WeakPolarHBondContact O-CB 3.37Å; R144-A148 PolarHBondContact O-N 2.83Å; R144-A148 VanDerWaalsContact O-N 3.08Å
145K98.1Very high98.3Very high114 Ų11471.6 Ų71.650%0.49636%0.362SS..Hα-helixtrans-65.8-45.8176.6-70.3178.8176-176.40110.9Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.35Å; I141-K145 WeakPolarHBondContact O-CG 3.41Å; I141-K145 PolarHBondContact O-N 3.47Å; T142-K145 WeakPolarHBondContact O-CB 3.41Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.08Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.22Å; K145-A148 PolarHBondContact O-N 3.44Å; K145-A149 WeakPolarHBondContact O-CB 3.28Å; K145-A149 PolarHBondContact O-N 2.75Å
146W98.4Very high98.3Very high54 Ų5472.2 Ų72.221%0.20535%0.352CS..Hα-helixtrans-69-37.1-178.8-74.96.2000112.9Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CZ3 4.19Å; Y115-W146 HydrophobicContact CE1-CH2 4.37Å; Y115-W146 AromaticContact CE2-CH2 3.47Å; Y115-W146 HydrophobicContact CE2-CH2 3.47Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.47Å; Y115-W146 AromaticContact CE2-CZ3 3.96Å; Y115-W146 HydrophobicContact CE2-CZ3 3.96Å; Y115-W146 HydrophobicContact CG-CH2 4.43Å; Y115-W146 AromaticContact CZ-CH2 3.8Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.73Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.53Å; W132-W146 HydrophobicContact CH2-CE3 3.53Å; 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 4.48Å; W132-W146 AromaticContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CE3 3.54Å; W132-W146 AromaticContact CZ2-CZ3 3.97Å; W132-W146 HydrophobicContact CZ2-CZ3 3.97Å; W132-W146 AromaticContact CZ3-CE3 3.67Å; W132-W146 HydrophobicContact CZ3-CE3 3.67Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.3Å; T142-W146 HydrophobicContact CG2-CZ2 3.87Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 PolarHBondContact O-N 3.42Å; Q143-W146 PolarHBondContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 2.82Å; W146-R150 PolarHBondContact O-N 2.88Å; W146-E151 HydrophobicContact CB-CB 3.94Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CB 4.49Å; W146-E151 HydrophobicContact CD2-CG 4.44Å; W146-E151 HydrophobicContact CG-CB 4.1Å; W146-E151 HydrophobicContact CG-CG 3.78Å; W146-E151 PolarHBondContact O-N 3.32Å
147E98.6Very high98.3Very high95 Ų9572.6 Ų72.644%0.44436%0.362SS..Hα-helixtrans-64.5-44.9172.6-73.3170.6174.700111.3Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.42Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CB 3.2Å; Q143-E147 WeakPolarHBondContact O-CG 3.33Å; Q143-E147 PolarHBondContact O-N 3.26Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.15Å; E147-R150 PolarHBondContact O-N 3.25Å
148A98.4Very high98.3Very high87 Ų8769.8 Ų69.872%0.71934%0.339SS*.Hα-helixtrans-63.1-35.4176.400000112.7R144 K145R144-A148 WeakPolarHBondContact O-CB 3.37Å; R144-A148 PolarHBondContact O-N 2.83Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 3.44Å
149A98.1Very high98.4Very high50 Ų5069.6 Ų69.641%0.41334%0.338SS..THydrogen-bonded Turntrans-87.2-0.9177.600000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.28Å; K145-A149 PolarHBondContact O-N 2.75Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 2.82Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.15Å; A149-E151 VanDerWaalsContact C-N 3.25Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 3.11Å
150R97.9Very high98.4Very high155 Ų15573.9 Ų73.959%0.58536%0.358SS*.THydrogen-bonded Turntrans54.437.7-177.3-60172.9172.5-126.57.1113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 3.25Å; R150-A152 PolarHBondContact O-N 3.35Å; R150-E153 HydrophobicContact CB-CG 4.16Å; R150-E153 WeakPolarHBondContact CD-OE1 3.38Å; R150-E153 IonicContact CZ-OE1 2.87Å; R150-E153 IonicContact NE-OE1 3.76Å; R150-E153 IonicContact NH1-OE1 3.88Å; R150-E153 PolarHBondContact NH1-OE1 3.03Å; R150-E153 IonicContact NH1-OE2 3.52Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.45Å
151E98.1Very high98.3Very high54 Ų5471.3 Ų71.325%0.25235%0.351SS..Hα-helixtrans-59.2-32.1-178-66.8-66.1170.300112.8W132 W146 A149 E153 Q154 R155W132-E151 HydrophobicContact CZ2-CB 4.35Å; W146-E151 HydrophobicContact CB-CB 3.94Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CB 4.49Å; W146-E151 HydrophobicContact CD2-CG 4.44Å; W146-E151 HydrophobicContact CG-CB 4.1Å; W146-E151 HydrophobicContact CG-CG 3.78Å; W146-E151 PolarHBondContact O-N 3.32Å; A149-E151 VanDerWaalsContact C-N 3.25Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 3.11Å; E151-E153 PolarHBondContact O-N 3.38Å; E151-Q154 PolarHBondContact O-N 3.1Å; E151-Q154 PolarHBondContact OE2-NE2 3.05Å; E151-R155 WeakPolarHBondContact O-CG 3.5Å; E151-R155 PolarHBondContact O-N 2.62Å
152A98.5Very high98.3Very high8 Ų873.4 Ų73.47%0.06636%0.36CS..Hα-helixtrans-59.6-34.3175.900000112.4L125 W132 R150 R155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; W132-A152 HydrophobicContact CZ2-CB 4.36Å; R150-A152 PolarHBondContact O-N 3.35Å; A152-R155 PolarHBondContact O-N 2.9Å; A152-R156 WeakPolarHBondContact O-CB 3.48Å; A152-R156 PolarHBondContact O-N 3.26Å
153E98.3Very high98.3Very high107 Ų10772.6 Ų72.650%0.536%0.355SS..Hα-helixtrans-66.4-40.7178.5-62.2179.5-164.700111.1R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.16Å; R150-E153 WeakPolarHBondContact CD-OE1 3.38Å; R150-E153 IonicContact CZ-OE1 2.87Å; R150-E153 IonicContact NE-OE1 3.76Å; R150-E153 IonicContact NH1-OE1 3.88Å; R150-E153 PolarHBondContact NH1-OE1 3.03Å; R150-E153 IonicContact NH1-OE2 3.52Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.45Å; E151-E153 PolarHBondContact O-N 3.38Å; E153-A157 PolarHBondContact O-N 3.45Å
154Q97.3Very high98.3Very high120 Ų12071.1 Ų71.156%0.56135%0.348SS*.Hα-helixtrans-66.9-45.7176.9-63.5-17962.400111.4E151 R156 A157 Y158E151-Q154 PolarHBondContact O-N 3.1Å; E151-Q154 PolarHBondContact OE2-NE2 3.05Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-R156 PolarHBondContact O-N 2.63Å; Q154-A157 PolarHBondContact O-N 2.92Å; Q154-Y158 PolarHBondContact O-N 3.1Å
155R98.2Very high98.3Very high73 Ų7369.5 Ų69.528%0.27535%0.348SS..Hα-helixtrans-62.2-43.4176.7-67.4-60.5-171.5-156.1-4.1111.7D113 Y115 L125 W132 E151 A152 A157 Y158 L159D113-R155 WeakPolarHBondContact OD2-CD 3.49Å; D113-R155 VanDerWaalsContact OD2-CG 3.31Å; D113-R155 WeakPolarHBondContact OD2-CG 3.4Å; D113-R155 IonicContact OD2-CZ 3.15Å; D113-R155 IonicContact OD2-NE 3.71Å; D113-R155 PolarHBondContact OD2-NE 3.32Å; Y115-R155 PolarHBondContact OH-NH2 3.12Å; L125-R155 HydrophobicContact CD2-CB 4.06Å; W132-R155 HydrophobicContact CH2-CG 4.34Å; E151-R155 WeakPolarHBondContact O-CG 3.5Å; E151-R155 PolarHBondContact O-N 2.62Å; A152-R155 PolarHBondContact O-N 2.9Å; R155-A157 PolarHBondContact O-N 2.89Å; R155-Y158 PolarHBondContact O-N 3.32Å; R155-L159 WeakPolarHBondContact O-CB 3.32Å; R155-L159 WeakPolarHBondContact O-CG 3.41Å; R155-L159 PolarHBondContact O-N 3.4Å
156R98.5Very high98.3Very high74 Ų7466.5 Ų66.528%0.27933%0.333SS..Hα-helixtrans-59.7-44175.5-176.7174.1178.2-136.3-17.6112.2L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.87Å; L129-R156 HydrophobicContact CD1-CG 4.17Å; A152-R156 WeakPolarHBondContact O-CB 3.48Å; A152-R156 PolarHBondContact O-N 3.26Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-R156 PolarHBondContact O-N 2.63Å; R156-Y158 VanDerWaalsContact C-N 3.33Å; R156-Y158 PolarHBondContact O-N 2.99Å; R156-L159 PolarHBondContact O-N 3.05Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 3.83Å; R156-E160 VanDerWaalsContact CZ-OE1 3.28Å; R156-E160 IonicContact CZ-OE2 2.89Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.5Å; R156-E160 PolarHBondContact NE-OE1 3.23Å; R156-E160 IonicContact NE-OE2 2.9Å; R156-E160 PolarHBondContact NE-OE2 3.24Å; R156-E160 IonicContact NH2-OE1 2.62Å; R156-E160 PolarHBondContact NH2-OE1 3.06Å; R156-E160 IonicContact NH2-OE2 2.77Å; R156-E160 PolarHBondContact NH2-OE2 3.13Å; R156-E160 WeakPolarHBondContact O-CB 3.24Å; R156-E160 PolarHBondContact O-N 2.88Å
157A98.6Very high98.3Very high63 Ų6363.9 Ų63.952%0.52132%0.324SS..Hα-helixtrans-59.7-42.8177.900000112.3E153 Q154 R155 G161E153-A157 PolarHBondContact O-N 3.45Å; Q154-A157 PolarHBondContact O-N 2.92Å; R155-A157 PolarHBondContact O-N 2.89Å; A157-G161 PolarHBondContact O-N 3.12Å
158Y98.4Very high98.2Very high52 Ų5265.1 Ų65.120%0.20432%0.324CS..Hα-helixtrans-63.8-47.3173.8170.3-97.6000112.3Y98 Q154 R155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.78Å; Y98-Y158 HydrophobicContact CD2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.94Å; Q154-Y158 PolarHBondContact O-N 3.1Å; R155-Y158 PolarHBondContact O-N 3.32Å; R156-Y158 VanDerWaalsContact C-N 3.33Å; R156-Y158 PolarHBondContact O-N 2.99Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-G161 PolarHBondContact O-N 3.33Å; Y158-E162 HydrophobicContact CD2-CB 3.87Å; Y158-E162 HydrophobicContact CE2-CB 4.06Å; Y158-E162 PolarHBondContact O-N 3.41Å; Y158-C163 HydrophobicContact CD1-CB 4.2Å; Y158-C163 HydrophobicContact CE1-CB 3.73Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.32Å
159L98.7Very high98.1Very high2 Ų266.5 Ų66.51%0.0131%0.311CS..Hα-helixtrans-67.9-38-175.1-69.9168.8000112.8G99 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.49Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; R155-L159 WeakPolarHBondContact O-CB 3.32Å; R155-L159 WeakPolarHBondContact O-CG 3.41Å; R155-L159 PolarHBondContact O-N 3.4Å; R156-L159 PolarHBondContact O-N 3.05Å; L159-V164 WeakPolarHBondContact O-CG2 3.42Å
160E98.4Very high97.9Very high91 Ų9164.2 Ų64.243%0.42529%0.291SS..Hα-helixtrans-80.9-23177.2-69.1-178.916800113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.44Å; L108-E160 HydrophobicContact CD2-CG 3.71Å; L129-E160 HydrophobicContact CD1-CG 4.36Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 3.83Å; R156-E160 VanDerWaalsContact CZ-OE1 3.28Å; R156-E160 IonicContact CZ-OE2 2.89Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.5Å; R156-E160 PolarHBondContact NE-OE1 3.23Å; R156-E160 IonicContact NE-OE2 2.9Å; R156-E160 PolarHBondContact NE-OE2 3.24Å; R156-E160 IonicContact NH2-OE1 2.62Å; R156-E160 PolarHBondContact NH2-OE1 3.06Å; R156-E160 IonicContact NH2-OE2 2.77Å; R156-E160 PolarHBondContact NH2-OE2 3.13Å; R156-E160 WeakPolarHBondContact O-CB 3.24Å; R156-E160 PolarHBondContact O-N 2.88Å
161G98.3Very high97.8Very high21 Ų2158.2 Ų58.222%0.21627%0.271CS..THydrogen-bonded Turntrans-109-99.2-177.500000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.12Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-G161 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.98Å; G161-C163 VanDerWaalsContact O-N 3.12Å; G161-V164 PolarHBondContact O-N 2.73Å; G161-E165 PolarHBondContact O-N 3.18Å
162E98.1Very high97.6Very high104 Ų10461.4 Ų61.449%0.48629%0.286SS..Hα-helixtrans-52.6-39.8-169.5-68.8-171.7-167.100113.6Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.87Å; Y158-E162 HydrophobicContact CE2-CB 4.06Å; Y158-E162 PolarHBondContact O-N 3.41Å; E162-V164 PolarHBondContact O-N 2.92Å; E162-E165 PolarHBondContact O-N 3.24Å; E162-W166 WeakPolarHBondContact O-CB 3.4Å; E162-W166 PolarHBondContact O-N 3.19Å
163C98.6Very high97.3Very high0 Ų063 Ų630%029%0.293CS..Hα-helixtrans-59.2-47.7179-170.80000111.6M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.47Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.46Å; C100-C163 PolarHBondContact N-SG 2.89Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.21Å; Y158-C163 HydrophobicContact CD1-CB 4.2Å; Y158-C163 HydrophobicContact CE1-CB 3.73Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.32Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.98Å; G161-C163 VanDerWaalsContact O-N 3.12Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.43Å; C163-L167 PolarHBondContact O-N 3.06Å
164V98.6Very high96.8Very high8 Ų858 Ų585%0.04827%0.27CS..Hα-helixtrans-68.5-40.7-179.81750000110.9V102 G106 L108 L159 G161 E162 R168V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; G106-V164 WeakPolarHBondContact O-CG1 3.12Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.93Å; L159-V164 WeakPolarHBondContact O-CG2 3.42Å; G161-V164 PolarHBondContact O-N 2.73Å; E162-V164 PolarHBondContact O-N 2.92Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.43Å; V164-R168 PolarHBondContact O-N 3.08Å
165E98.4Very high96.1Very high128 Ų12856.3 Ų56.360%0.59826%0.261SS*.Hα-helixtrans-62.5-47.9178.5-69.5178.9175.700111.9G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.18Å; E162-E165 PolarHBondContact O-N 3.24Å; E165-R168 PolarHBondContact O-N 2.94Å; E165-R169 PolarHBondContact O-N 2.92Å
166W97.9Very high94.8Very high50 Ų5059 Ų5919%0.18928%0.281CS..Hα-helixtrans-67.5-41.1178.3-80.9108.1000112.3M4 Y58 R61 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.46Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.3Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.26Å; Y58-W166 AromaticContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CZ2 4.48Å; Y58-W166 AromaticContact CE2-CZ3 3.76Å; Y58-W166 HydrophobicContact CE2-CZ3 3.76Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.32Å; E162-W166 WeakPolarHBondContact O-CB 3.4Å; E162-W166 PolarHBondContact O-N 3.19Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3Å; W166-R169 VanDerWaalsContact CZ3-CD 3.48Å; W166-R169 PolarHBondContact O-N 3.28Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.36Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-OH 3.26Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.25Å; W166-Y170 WeakPolarHBondContact O-CD2 3.34Å; W166-Y170 PolarHBondContact O-N 2.84Å
167L98.1Very high93.3Very high0 Ų061.7 Ų61.70%030%0.295CS..Hα-helixtrans-58.3-45.4175.4175.152.4000111.2H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.76Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.43Å; C163-L167 PolarHBondContact O-N 3.06Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 3.18Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 3.43Å
168R96.4Very high91.5Very high120 Ų12059.5 Ų59.545%0.45327%0.274SS..Hα-helixtrans-60.8-43176-72173.5-176.1179.21.6112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.24Å; G106-R168 PolarHBondContact O-NE 2.89Å; G106-R168 PolarHBondContact O-NH2 2.85Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.43Å; V164-R168 PolarHBondContact O-N 3.08Å; E165-R168 PolarHBondContact O-N 2.94Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3Å; R168-L171 PolarHBondContact O-N 2.73Å; R168-E172 PolarHBondContact O-N 3.12Å
169R96.1Very high89.4Confident116 Ų11663.4 Ų63.444%0.43829%0.294SS..Hα-helixtrans-61.2-45.6176.7178.6176.8172.6101.2-3.6111.3E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.51Å; E54-R169 IonicContact OE1-NE 3.52Å; E54-R169 PolarHBondContact OE1-NE 2.76Å; E54-R169 IonicContact OE1-NH2 2.65Å; E54-R169 PolarHBondContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 3.88Å; E54-R169 IonicContact OE2-NE 3.72Å; E54-R169 PolarHBondContact OE2-NE 3.22Å; E54-R169 IonicContact OE2-NH2 2.98Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E165-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact CZ3-CD 3.48Å; W166-R169 PolarHBondContact O-N 3.28Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-L171 PolarHBondContact O-N 3.15Å; R169-E172 PolarHBondContact O-N 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.33Å; R169-N173 PolarHBondContact O-N 2.86Å; R169-N173 PolarHBondContact O-OD1 3.07Å
170Y95.8Very high87.1Confident2 Ų273.5 Ų73.51%0.00833%0.332CS..Hα-helixtrans-66.3-37.2179.8-61.4-28.7000112.7M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å; V27-Y170 HydrophobicContact CG2-CD2 3.85Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.66Å; F32-Y170 HydrophobicContact CE2-CE2 3.66Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å; W50-Y170 HydrophobicContact CE3-CD1 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.12Å; W50-Y170 AromaticContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; I51-Y170 HydrophobicContact CD1-CD1 3.69Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å; Y58-Y170 HydrophobicContact CE2-CE1 4.48Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 PolarHBondContact OH-OH 3.35Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.36Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-OH 3.26Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.25Å; W166-Y170 WeakPolarHBondContact O-CD2 3.34Å; W166-Y170 PolarHBondContact O-N 2.84Å; L167-Y170 PolarHBondContact O-N 3.18Å; Y170-N173 PolarHBondContact O-N 2.98Å; Y170-G174 PolarHBondContact O-N 3.33Å
171L95.1Very high84.5Confident29 Ų2976.4 Ų76.415%0.15237%0.372CS..Hα-helixtrans-63-43.2173.6-70.3167.3000111.7H2 V27 L167 R168 R169 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.38Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 3.43Å; R168-L171 PolarHBondContact O-N 2.73Å; R169-L171 PolarHBondContact O-N 3.15Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.17Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 PolarHBondContact O-N 3.39Å; L171-L178 HydrophobicContact CD2-CD1 4.23Å
172E93.8Very high83.8Confident122 Ų12279.2 Ų79.257%0.5738%0.38SS*.Hα-helixtrans-66.7-43.3176.6-171.461.5-154.900111.5R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.12Å; R169-E172 PolarHBondContact O-N 3.14Å; E172-G174 VanDerWaalsContact C-N 3.26Å; E172-G174 PolarHBondContact O-N 3.31Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.17Å; E172-K175 IonicContact OE2-NZ 3.8Å
173N91.8Very high83.1Confident40 Ų4077.9 Ų77.921%0.21437%0.374CS..Hα-helixtrans-61.4-35.6175.8-65.1-7.1000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.47Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 3.01Å; E54-N173 PolarHBondContact OE1-ND2 3.08Å; E54-N173 VanDerWaalsContact OE1-ND2 3.16Å; R169-N173 WeakPolarHBondContact O-CB 3.33Å; R169-N173 PolarHBondContact O-N 2.86Å; R169-N173 PolarHBondContact O-OD1 3.07Å; Y170-N173 PolarHBondContact O-N 2.98Å
174G88.1Confident82.2Confident3 Ų382.2 Ų82.23%0.03140%0.395CS..THydrogen-bonded Turntrans-97.75.7-17600000114.9Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 3.33Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.17Å; E172-G174 VanDerWaalsContact C-N 3.26Å; E172-G174 PolarHBondContact O-N 3.31Å; G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.39Å; G174-D176 VanDerWaalsContact O-N 3.15Å; G174-K177 CarbonylContact O-C 3.59Å; G174-K177 WeakPolarHBondContact O-CA 3.36Å; G174-K177 PolarHBondContact O-N 2.87Å; G174-L178 PolarHBondContact O-N 3.36Å
175K82.4Confident81.3Confident84 Ų8486.6 Ų86.637%0.36542%0.415SS..Hα-helixtrans-49.9-45.1-167.1-167.7174.7-170163.20114.7L171 E172 K177 E179L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 PolarHBondContact O-N 3.39Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.17Å; E172-K175 IonicContact OE2-NZ 3.8Å; K175-K177 PolarHBondContact O-N 2.86Å; K175-K177 VanDerWaalsContact O-N 3.11Å; K175-E179 HydrophobicContact CG-CG 4.25Å; K175-E179 PolarHBondContact O-N 2.97Å
176D71.8Confident80.2Confident129 Ų12984 Ų8469%0.6940%0.404SS*.Hα-helixtrans-64.7-17.4179.6-72.6-27.2000114.1G174 R180G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.39Å; G174-D176 VanDerWaalsContact O-N 3.15Å; D176-R180 PolarHBondContact O-NE 3.4Å
177K65.8Low79Confident132 Ų13286.3 Ų86.357%0.57442%0.418SS*.Hα-helixtrans-117.8-31.4-175.2-64.6-171.7178.8-1800114.2G174 K175G174-K177 CarbonylContact O-C 3.59Å; G174-K177 WeakPolarHBondContact O-CA 3.36Å; G174-K177 PolarHBondContact O-N 2.87Å; K175-K177 PolarHBondContact O-N 2.86Å; K175-K177 VanDerWaalsContact O-N 3.11Å
178L61.6Low77.7Confident16 Ų1692.4 Ų92.48%0.08445%0.448CS..Hα-helixtrans-85.7-28.3-177.5-64.9169.6000112.6V27 W50 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.2Å; W50-L178 HydrophobicContact CZ2-CD1 4.46Å; L171-L178 HydrophobicContact CD2-CD1 4.23Å; G174-L178 PolarHBondContact O-N 3.36Å; L178-R180 PolarHBondContact O-N 2.93Å
179E53.6Low76.2Confident135 Ų13590.3 Ų90.363%0.63145%0.448SS*.THydrogen-bonded Turntrans-80.5-0.3176.9-64.2-176.2164.300113.6K175K175-E179 HydrophobicContact CG-CG 4.25Å; K175-E179 PolarHBondContact O-N 2.97Å
180R50.9Low74.6Confident214 Ų21488.2 Ų88.281%0.80845%0.448SS*.THydrogen-bonded Turntrans-106.42.8-178.9-64.6-171.7-176.9-173.84.3114.4D176 L178D176-R180 PolarHBondContact O-NE 3.4Å; L178-R180 PolarHBondContact O-N 2.93Å
181A44.2Very low72.6Confident152 Ų15296 Ų96100%1.25649%0.489SS*.  trans-95.2017800000111.2

Retrieved 181 of 181 residues in 100.6 ms (Link to these results)

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