A0A068B6U8_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B6U8, 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
1S94.4Very high98.2Very high96 Ų9637 Ų3767%0.67120%0.197SC*.  0149.60-55.10000107.8V102S1-V102 CarbonylContact C-O 3.43Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å
2H97.9Very high98.2Very high47 Ų4735.4 Ų35.422%0.21819%0.191CC..EExtended strand (participates in β ladder)trans-138.3162.3-178.5-66.5-77.7000110D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.4Å; H2-D28 IonicContact CE1-OD2 3.43Å; H2-D28 IonicContact CG-OD2 3.37Å; H2-D28 IonicContact ND1-OD1 2.76Å; H2-D28 IonicContact ND1-OD2 3.48Å; H2-D28 PolarHBondContact ND1-OD2 3.26Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.36Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.33Å; H2-V102 PolarHBondContact O-N 2.81Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 4.02Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.22Å
3S98.5Very high98Very high12 Ų1237.5 Ų37.58%0.08420%0.195CC..EExtended strand (participates in β ladder)trans-135.7149178.560.80000111.7R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.83Å; S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; S3-D28 PolarHBondContact N-OD1 2.79Å; S3-D28 PolarHBondContact O-N 3.44Å; S3-C100 WeakPolarHBondContact CA-O 3.15Å; S3-D101 WeakPolarHBondContact CB-OD1 3.26Å
4M98.8Very high97.5Very high1 Ų138.7 Ų38.71%0.00521%0.206CC..EExtended strand (participates in β ladder)trans-122.9126.5166.5-172.9169.862.600108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.22Å; M4-Y6 HydrophobicContact CG-CE2 4.16Å; M4-Y6 HydrophobicContact SD-CE2 4.11Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.24Å; M4-C100 PolarHBondContact N-O 2.84Å; M4-C100 PolarHBondContact O-N 2.66Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; M4-W166 HydrophobicContact CE-CB 4.18Å; M4-W166 HydrophobicContact SD-CB 4.48Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å
5R98.7Very high97Very high67 Ų6742.1 Ų42.125%0.25325%0.254SS..EExtended strand (participates in β ladder)trans-134136.7-179.2-62.8-170.5-176.998.310.1111.5S3 F7 G25 Y26 M97 D101S3-R5 PolarHBondContact OG-NH1 2.83Å; R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.64Å; R5-F7 HydrophobicContact CB-CZ 3.96Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.48Å; R5-Y26 PolarHBondContact N-O 3.43Å; R5-Y26 PolarHBondContact O-N 3.26Å; R5-M97 HydrophobicContact CB-SD 4.49Å; R5-M97 HydrophobicContact CG-SD 4.28Å; R5-D101 IonicContact CZ-OD1 3.48Å; R5-D101 IonicContact NH2-OD1 3.6Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 2.65Å
6Y98.9Very high96.7Very high15 Ų1552.8 Ų52.86%0.05929%0.288CS..EExtended strand (participates in β ladder)trans-111.6138.9168.7-69.4-88.4000109.5M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.22Å; M4-Y6 HydrophobicContact CG-CE2 4.16Å; M4-Y6 HydrophobicContact SD-CE2 4.11Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; Y6-F32 HydrophobicContact CE1-CZ 4.08Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.32Å; Y6-V33 HydrophobicContact CE1-CG2 4.02Å; Y6-M97 WeakPolarHBondContact O-CA 3.11Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.81Å; Y6-Y98 HydrophobicContact CD2-CE2 3.81Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.83Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.8Very high96.3Very high79 Ų7953.1 Ų53.135%0.34631%0.306SS..EExtended strand (participates in β ladder)trans-123.1116.7177.4-58-95.9000108.9R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.64Å; R5-F7 HydrophobicContact CB-CZ 3.96Å; F7-S23 WeakPolarHBondContact O-CA 3.08Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.2Å; F7-V24 PolarHBondContact O-N 2.82Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.45Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.26Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.12Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.94Å
8Y98.8Very high96.2Very high7 Ų755.4 Ų55.43%0.02731%0.314CS..EExtended strand (participates in β ladder)trans-103.1139173.7-59.4-11.4000109.2F21 I22 S23 N69 Q95 R96 Y98Y8-F21 AromaticContact CD1-CZ 3.97Å; Y8-F21 HydrophobicContact CD1-CZ 3.97Å; Y8-F21 AromaticContact CD2-CE2 3.96Å; Y8-F21 HydrophobicContact CD2-CE2 3.96Å; Y8-F21 AromaticContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CE1-CZ 4.31Å; Y8-F21 HydrophobicContact CE2-CZ 4.21Å; Y8-F21 AromaticContact CG-CE2 3.93Å; Y8-F21 HydrophobicContact CG-CE2 3.93Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.39Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.32Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.49Å; Y8-N69 HydrophobicContact CE2-CB 4.32Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.19Å; Y8-N69 PolarHBondContact OH-ND2 2.82Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.19Å; Y8-R96 PolarHBondContact N-O 2.82Å; Y8-R96 PolarHBondContact O-N 2.88Å; Y8-Y98 HydrophobicContact CD1-CE1 4.44Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.69Å; Y8-Y98 HydrophobicContact CE2-CE1 3.69Å; Y8-Y98 AromaticContact CZ-CE1 3.53Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.8Å
9T98.8Very high96.2Very high40 Ų4053.5 Ų53.525%0.24530%0.304CS..EExtended strand (participates in β ladder)trans-136.3122.7174.1-630000109.1V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.99Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.3Å; T9-T93 HydrophobicContact CG2-CG2 3.98Å; T9-Q95 HydrophobicContact CG2-CG 4.28Å
10S98.6Very high96.3Very high1 Ų155.1 Ų55.11%0.00730%0.304CS..EExtended strand (participates in β ladder)trans-121116.9-179.6-73.70000110R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.48Å; S10-R20 VanDerWaalsContact CA-O 3.24Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; S10-F21 VanDerWaalsContact OG-CD2 3.25Å; S10-F21 WeakPolarHBondContact OG-CD2 3.24Å; S10-D73 WeakPolarHBondContact OG-CB 3.45Å; S10-D73 PolarHBondContact OG-OD2 3.38Å; S10-T93 CarbonylContact O-C 3.54Å; S10-T93 WeakPolarHBondContact O-CA 3.32Å; S10-L94 PolarHBondContact N-O 3.47Å; S10-L94 PolarHBondContact O-N 2.8Å
11V98.4Very high96.4Very high42 Ų4252.5 Ų52.526%0.25529%0.29SS..EExtended strand (participates in β ladder)trans-115.7115.4-175.9-1730000109.4T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.99Å; V11-P19 CarbonylContact O-C 3.6Å; V11-P19 WeakPolarHBondContact O-CA 3.4Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 3.39Å; V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.09Å; V11-T93 HydrophobicContact CG2-CG2 4.09Å
12S97.6Very high96.6Very high18 Ų1849.7 Ų49.713%0.12627%0.267CS..  trans-69.8144.6172730000110.6S91 H92S12-S91 PolarHBondContact O-OG 3.16Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.85Å; S12-H92 PolarHBondContact OG-O 3.21Å
13R95.6Very high96.6Very high62 Ų6247.5 Ų47.523%0.23426%0.257CS..  trans-13774-175.1-59.8176.8-70-171.4-7.2111G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.76Å; R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 2.93Å; R13-E18 PolarHBondContact NE-O 3.29Å; R13-E18 VanDerWaalsContact NE-O 3.17Å; R13-E18 PolarHBondContact NH2-O 3.09Å; R13-D38 IonicContact CZ-OD1 2.85Å; R13-D38 IonicContact CZ-OD2 3.84Å; R13-D38 IonicContact NH1-OD1 3.25Å; R13-D38 PolarHBondContact NH1-OD1 3.24Å; R13-D38 IonicContact NH1-OD2 3.98Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 3.4Å; R13-D38 IonicContact NH2-OD2 3.59Å
14P91.4Very high96.7Very high55 Ų5548 Ų4836%0.35726%0.26SS..THydrogen-bonded Turntrans-50.5130-178.3-25.734000112R16 E88 G90P14-R16 PolarHBondContact O-N 2.72Å; P14-E88 WeakPolarHBondContact CB-O 3.21Å; P14-E88 VanDerWaalsContact CG-O 3.29Å; P14-E88 WeakPolarHBondContact CG-O 3.26Å; P14-G90 WeakPolarHBondContact CG-O 3.49Å
15G90.7Very high96.7Very high89 Ų8947.9 Ų47.992%0.91826%0.259SS*.THydrogen-bonded Turntrans742.4-178.300000115.9R13R13-G15 PolarHBondContact O-N 2.76Å
16R91.4Very high96.7Very high214 Ų21448.1 Ų48.181%0.80826%0.26SS*.SBendtrans-125.722.9179.4-56.9-174.5-179.6-163.50.1113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 2.93Å; P14-R16 PolarHBondContact O-N 2.72Å
17G90.3Very high96.7Very high57 Ų5747.4 Ų47.459%0.58826%0.258SS*.  trans95-155.3177.900000113.6
18E93.8Very high96.6Very high95 Ų9545.3 Ų45.344%0.44425%0.25SS..SBendtrans-73.8158.3-176.1-64.4-56.115900112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 3.29Å; R13-E18 VanDerWaalsContact NE-O 3.17Å; R13-E18 PolarHBondContact NH2-O 3.09Å; E18-R20 PolarHBondContact O-N 3.5Å; E18-R74 IonicContact OE1-CZ 3.26Å; E18-R74 VanDerWaalsContact OE1-CZ 3.26Å; E18-R74 IonicContact OE1-NE 2.63Å; E18-R74 IonicContact OE1-NH2 3.15Å; E18-R74 PolarHBondContact OE1-NH2 2.87Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 2.63Å; E18-R74 IonicContact OE2-NE 3.13Å; E18-R74 PolarHBondContact OE2-NE 3.14Å; E18-R74 IonicContact OE2-NH2 2.72Å; E18-R74 PolarHBondContact OE2-NH2 2.92Å; E18-R74 VanDerWaalsContact OE2-NH2 3.12Å
19P96.1Very high96.4Very high19 Ų1952.3 Ų52.312%0.12329%0.288CS..PPolyproline II helixtrans-53.4138.9172.2-25.334.9000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.6Å; V11-P19 WeakPolarHBondContact O-CA 3.4Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; P19-R74 HydrophobicContact CG-CB 4.28Å; P19-R74 HydrophobicContact CG-CG 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.85Å
20R98.2Very high96.4Very high85 Ų8553 Ų5332%0.32129%0.292SS..EExtended strand (participates in β ladder)trans-80.9127.4171.7-170176.9-179.1178.1-3.2108.8S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.48Å; S10-R20 VanDerWaalsContact CA-O 3.24Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 3.39Å; E18-R20 PolarHBondContact O-N 3.5Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; R20-D36 IonicContact CZ-OD1 3.38Å; R20-D36 IonicContact CZ-OD2 3.45Å; R20-D36 IonicContact NE-OD1 3.69Å; R20-D36 PolarHBondContact NE-OD1 2.71Å; R20-D36 IonicContact NE-OD2 3.77Å; R20-D36 IonicContact NH2-OD1 3.71Å; R20-D36 PolarHBondContact NH2-OD1 3.08Å; R20-D36 IonicContact NH2-OD2 3.68Å; R20-D36 PolarHBondContact NH2-OD2 3.24Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.48Å; R20-D38 HydrophobicContact CG-CB 4.41Å; R20-D38 IonicContact CZ-OD2 3.57Å; R20-D38 IonicContact NE-OD2 2.8Å; R20-D38 PolarHBondContact NE-OD2 2.91Å
21F98.7Very high96.4Very high1 Ų155.5 Ų55.50%0.00430%0.304CS..EExtended strand (participates in β ladder)trans-106.9128.1171.5176.7-88.2000109.7Y8 T9 S10 F35 S37 C66 N69 T70 D73Y8-F21 AromaticContact CD1-CZ 3.97Å; Y8-F21 HydrophobicContact CD1-CZ 3.97Å; Y8-F21 AromaticContact CD2-CE2 3.96Å; Y8-F21 HydrophobicContact CD2-CE2 3.96Å; Y8-F21 AromaticContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CE1-CZ 4.31Å; Y8-F21 HydrophobicContact CE2-CZ 4.21Å; Y8-F21 AromaticContact CG-CE2 3.93Å; Y8-F21 HydrophobicContact CG-CE2 3.93Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; S10-F21 VanDerWaalsContact OG-CD2 3.25Å; S10-F21 WeakPolarHBondContact OG-CD2 3.24Å; F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CE1 4.35Å; F21-S37 PolarHBondContact N-OG 3.46Å; F21-S37 PolarHBondContact O-N 3.38Å; F21-S37 PolarHBondContact O-OG 2.89Å; F21-C66 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 3.83Å; F21-N69 HydrophobicContact CZ-CB 3.77Å; F21-T70 HydrophobicContact CB-CG2 3.88Å; F21-T70 WeakPolarHBondContact CB-OG1 3.02Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.35Å; F21-T70 WeakPolarHBondContact CG-OG1 3.41Å; F21-D73 HydrophobicContact CD2-CB 4.42Å
22I98.8Very high96.4Very high37 Ų3753.5 Ų53.519%0.1929%0.292CS..EExtended strand (participates in β ladder)trans-124132.1172.5-58.1174.7000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.39Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.3Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; I22-V24 HydrophobicContact CG2-CG1 4.38Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å
23S98.8Very high96.4Very high1 Ų152.6 Ų52.61%0.00729%0.286CS..EExtended strand (participates in β ladder)trans-119.2138.4169.21650000109.3F7 Y8 R34 F35F7-S23 WeakPolarHBondContact O-CA 3.08Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.32Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.49Å; S23-R34 CarbonylContact O-C 3.58Å; S23-R34 WeakPolarHBondContact O-CA 3.43Å; S23-F35 PolarHBondContact N-O 3.27Å; S23-F35 PolarHBondContact O-N 2.92Å
24V98.9Very high96.6Very high22 Ų2252.8 Ų52.813%0.13329%0.286CS..EExtended strand (participates in β ladder)trans-134.6140.5168.2-63.80000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.2Å; F7-V24 PolarHBondContact O-N 2.82Å; I22-V24 HydrophobicContact CG2-CG1 4.38Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.41Å; V24-Y26 HydrophobicContact CG2-CE2 3.87Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; V24-V33 WeakPolarHBondContact CA-O 3.14Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.12Å
25G98.8Very high96.9Very high0 Ų050.3 Ų50.30%027%0.27CS..EExtended strand (participates in β ladder)trans-114.7139.4176.700000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.48Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.37Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.02Å; G25-V33 PolarHBondContact N-O 3.35Å; G25-V33 VanDerWaalsContact N-O 3.11Å
26Y98.8Very high97.3Very high71 Ų7147.1 Ų47.128%0.27823%0.232SC..EExtended strand (participates in β ladder)trans-124.8139.3177.2-76.7-100.2000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; R5-Y26 PolarHBondContact N-O 3.43Å; R5-Y26 PolarHBondContact O-N 3.26Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.45Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.41Å; V24-Y26 HydrophobicContact CG2-CE2 3.87Å; Y26-T30 WeakPolarHBondContact CA-O 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.33Å; Y26-Q31 HydrophobicContact CE2-CB 4.14Å; Y26-Q31 HydrophobicContact CE2-CG 3.97Å
27V98.6Very high97.6Very high0 Ų038.3 Ų38.30%020%0.203CC..EExtended strand (participates in β ladder)trans-110.1118.6157.5175.80000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 3.32Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.46Å; V27-T30 PolarHBondContact O-N 3.09Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; V27-W50 HydrophobicContact CB-CH2 4.4Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.65Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CB-CD2 4.48Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.3Å
28D97.1Very high98Very high35 Ų3539.1 Ų39.119%0.18719%0.194CC..THydrogen-bonded Turntrans49.3-124-164.6-56.3-40.9000110.4H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.4Å; H2-D28 IonicContact CE1-OD2 3.43Å; H2-D28 IonicContact CG-OD2 3.37Å; H2-D28 IonicContact ND1-OD1 2.76Å; H2-D28 IonicContact ND1-OD2 3.48Å; H2-D28 PolarHBondContact ND1-OD2 3.26Å; S3-D28 PolarHBondContact N-OD1 2.79Å; S3-D28 PolarHBondContact O-N 3.44Å
29D96.1Very high98.1Very high154 Ų15436.4 Ų36.482%0.82419%0.188SC*.THydrogen-bonded Turntrans-94.99.9178.2-59-51.7000113V27V27-D29 PolarHBondContact O-N 3.32Å
30T97.8Very high98.2Very high54 Ų5441.2 Ų41.233%0.33123%0.229SC..EExtended strand (participates in β ladder)trans-101.9113.3-178.1-56.50000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.47Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.46Å; V27-T30 PolarHBondContact O-N 3.09Å; T30-F32 PolarHBondContact O-N 2.74Å; T30-A48 HydrophobicContact CG2-CB 4.49Å; T30-L178 HydrophobicContact CG2-CD2 4.15Å
31Q98.4Very high98.1Very high54 Ų5440.8 Ų40.825%0.25224%0.239SC..EExtended strand (participates in β ladder)trans-66.8127.1171.6-167.1-177.9-9.700110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.37Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.33Å; Y26-Q31 HydrophobicContact CE2-CB 4.14Å; Y26-Q31 HydrophobicContact CE2-CG 3.97Å; Q31-V33 PolarHBondContact NE2-O 3.18Å; Q31-R47 HydrophobicContact CG-CB 4.21Å; Q31-R47 HydrophobicContact CG-CG 4.44Å
32F98.5Very high98Very high0 Ų042.6 Ų42.60%025%0.251CS..EExtended strand (participates in β ladder)trans-118.5-22.2-178.175.5-82.3000114.2M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.08Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.32Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.02Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; T30-F32 PolarHBondContact O-N 2.74Å; F32-R47 PolarHBondContact O-N 2.87Å; F32-A48 HydrophobicContact CB-CB 4.22Å; F32-W50 HydrophobicContact CB-CH2 3.23Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.16Å; F32-W50 HydrophobicContact CD1-CH2 4.18Å; F32-W50 AromaticContact CD2-CH2 3.71Å; F32-W50 HydrophobicContact CD2-CH2 3.71Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.04Å; F32-W50 HydrophobicContact CG-CZ3 4.33Å; F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; F32-Y170 HydrophobicContact CD2-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.15Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å
33V98.7Very high98Very high0 Ų047.6 Ų47.60%027%0.267CS..EExtended strand (participates in β ladder)trans-141.9158176.1-69.80000113Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.02Å; V24-V33 WeakPolarHBondContact CA-O 3.14Å; G25-V33 PolarHBondContact N-O 3.35Å; G25-V33 VanDerWaalsContact N-O 3.11Å; Q31-V33 PolarHBondContact NE2-O 3.18Å; V33-E44 HydrophobicContact CB-CG 4.14Å; V33-E44 WeakPolarHBondContact CB-OE1 3.31Å; V33-E44 HydrophobicContact CG1-CG 4.28Å; V33-E44 VanDerWaalsContact CG2-OE1 3.27Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.34Å; V33-E45 VanDerWaalsContact CA-O 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.44Å; V33-I51 HydrophobicContact CG1-CG1 4.25Å; V33-W59 HydrophobicContact CG1-CH2 4.03Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.7Very high98Very high65 Ų6548 Ų4825%0.24527%0.269CS..EExtended strand (participates in β ladder)trans-147.9142.6173.5-179.7177.6173.787.55.8111S23 V24 D36 E45 R47S23-R34 CarbonylContact O-C 3.58Å; S23-R34 WeakPolarHBondContact O-CA 3.43Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.12Å; R34-D36 IonicContact CZ-OD2 3.67Å; R34-D36 IonicContact NH2-OD2 2.72Å; R34-D36 PolarHBondContact NH2-OD2 2.81Å; R34-E45 PolarHBondContact N-O 3.29Å; R34-E45 PolarHBondContact O-N 2.83Å; R34-R47 HydrophobicContact CB-CG 3.91Å
35F98.8Very high98Very high3 Ų349.8 Ų49.81%0.01328%0.276CS..EExtended strand (participates in β ladder)trans-128.6145.4163.4176.4-80.9000110.5F21 I22 S23 P42 R43 E44 C66 K67F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CE1 4.35Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å; S23-F35 PolarHBondContact N-O 3.27Å; S23-F35 PolarHBondContact O-N 2.92Å; F35-P42 HydrophobicContact CE2-CB 3.88Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.18Å; F35-E44 VanDerWaalsContact CB-OE2 3.3Å; F35-E44 WeakPolarHBondContact CB-OE2 3.38Å; F35-C66 HydrophobicContact CB-CB 4.09Å; F35-C66 HydrophobicContact CD1-CB 3.78Å; F35-C66 HydrophobicContact CD2-CB 3.5Å; F35-C66 VanDerWaalsContact CD2-CB 3.5Å; F35-C66 HydrophobicContact CE1-CB 4.02Å; F35-C66 HydrophobicContact CE2-CB 3.78Å; F35-C66 HydrophobicContact CG-CB 3.52Å; F35-C66 HydrophobicContact CZ-CB 4.03Å; F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.2Å
36D98.7Very high97.9Very high23 Ų2352 Ų5212%0.12329%0.291CS..EExtended strand (participates in β ladder)trans-139.9118.4176.5-159.6-31.8000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.38Å; R20-D36 IonicContact CZ-OD2 3.45Å; R20-D36 IonicContact NE-OD1 3.69Å; R20-D36 PolarHBondContact NE-OD1 2.71Å; R20-D36 IonicContact NE-OD2 3.77Å; R20-D36 IonicContact NH2-OD1 3.71Å; R20-D36 PolarHBondContact NH2-OD1 3.08Å; R20-D36 IonicContact NH2-OD2 3.68Å; R20-D36 PolarHBondContact NH2-OD2 3.24Å; R34-D36 IonicContact CZ-OD2 3.67Å; R34-D36 IonicContact NH2-OD2 2.72Å; R34-D36 PolarHBondContact NH2-OD2 2.81Å; D36-D38 PolarHBondContact O-N 3.01Å; D36-D38 PolarHBondContact OD1-N 2.9Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.29Å; D36-A39 PolarHBondContact O-N 3.27Å
37S98.2Very high97.9Very high28 Ų2854.4 Ų54.420%0.19630%0.299CS..THydrogen-bonded Turntrans-66.3-20.5-178.368.70000113.5F21F21-S37 PolarHBondContact N-OG 3.46Å; F21-S37 PolarHBondContact O-N 3.38Å; F21-S37 PolarHBondContact O-OG 2.89Å
38D97.3Very high97.8Very high74 Ų7455 Ų5540%0.39630%0.304SS..THydrogen-bonded Turntrans-87.4-4179.2-78.75.3000113R13 R20 D36R13-D38 IonicContact CZ-OD1 2.85Å; R13-D38 IonicContact CZ-OD2 3.84Å; R13-D38 IonicContact NH1-OD1 3.25Å; R13-D38 PolarHBondContact NH1-OD1 3.24Å; R13-D38 IonicContact NH1-OD2 3.98Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 3.4Å; R13-D38 IonicContact NH2-OD2 3.59Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.48Å; R20-D38 HydrophobicContact CG-CB 4.41Å; R20-D38 IonicContact CZ-OD2 3.57Å; R20-D38 IonicContact NE-OD2 2.8Å; R20-D38 PolarHBondContact NE-OD2 2.91Å; D36-D38 PolarHBondContact O-N 3.01Å; D36-D38 PolarHBondContact OD1-N 2.9Å
39A97.2Very high97.8Very high39 Ų3960.1 Ų60.132%0.32233%0.331SS..SBendtrans-62.7149.8175.800000110.8D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.29Å; D36-A39 PolarHBondContact O-N 3.27Å; A39-S41 PolarHBondContact O-N 2.83Å; A39-P42 WeakPolarHBondContact O-CD 3.27Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å
40A96.8Very high97.8Very high119 Ų11953.7 Ų53.798%0.98330%0.295SS*.SBendtrans-59.9-30.2178.400000112.8
41S96.7Very high97.8Very high77 Ų7751.1 Ų51.154%0.53828%0.279SS..SBendtrans-133.688.4171.1-173.80000108.7A39 R43A39-S41 PolarHBondContact O-N 2.83Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.16Å
42P97.5Very high97.6Very high38 Ų3853.9 Ų53.925%0.24729%0.292CS..  trans-64.5114.7-175.9-23.534.9000112.1F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.88Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; A39-P42 WeakPolarHBondContact O-CD 3.27Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å; P42-K67 WeakPolarHBondContact O-CE 3.28Å
43R98.2Very high97.5Very high143 Ų14359.5 Ų59.554%0.5432%0.318SS..  trans-147.8158.1177.862.6-176.2168-177-3.2110.7F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.18Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.16Å; R43-E45 HydrophobicContact CG-CG 3.93Å; R43-E45 IonicContact NE-OE1 3.55Å; R43-T63 HydrophobicContact CB-CG2 4.2Å
44E98.4Very high97.4Very high9 Ų960 Ų604%0.04232%0.321CS..  trans-70.2128168.8-162.273.5-157.300108.1V33 F35 W59 N62 T63 C66V33-E44 HydrophobicContact CB-CG 4.14Å; V33-E44 WeakPolarHBondContact CB-OE1 3.31Å; V33-E44 HydrophobicContact CG1-CG 4.28Å; V33-E44 VanDerWaalsContact CG2-OE1 3.27Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.34Å; F35-E44 VanDerWaalsContact CB-OE2 3.3Å; F35-E44 WeakPolarHBondContact CB-OE2 3.38Å; E44-W59 HydrophobicContact CB-CE3 4.14Å; E44-W59 HydrophobicContact CB-CZ3 4.44Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.09Å; E44-N62 HydrophobicContact CB-CB 4.18Å; E44-N62 HydrophobicContact CG-CB 4.06Å; E44-T63 PolarHBondContact N-OG1 2.78Å; E44-C66 PolarHBondContact OE2-SG 2.99Å
45E98.3Very high97.4Very high60 Ų6058.4 Ų58.428%0.2833%0.325SS..EExtended strand (participates in β ladder)trans-119.6139.3-175.4-63.8-177.9150.200111V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.44Å; R34-E45 PolarHBondContact N-O 3.29Å; R34-E45 PolarHBondContact O-N 2.83Å; R43-E45 HydrophobicContact CG-CG 3.93Å; R43-E45 IonicContact NE-OE1 3.55Å; E45-R47 IonicContact OE2-CZ 2.74Å; E45-R47 IonicContact OE2-NH2 3.65Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å
46P98.3Very high97.3Very high47 Ų4762.2 Ų62.231%0.30535%0.35SS..EExtended strand (participates in β ladder)trans-65.6144.217428.7-34.6000111I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.6Å; P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.26Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å
47R98.3Very high97.3Very high120 Ų12067.8 Ų67.845%0.45338%0.375SS..  trans-127.20.3174.2-59.5-64.7169.9179.8-2.2113.2Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.21Å; Q31-R47 HydrophobicContact CG-CG 4.44Å; F32-R47 PolarHBondContact O-N 2.87Å; R34-R47 HydrophobicContact CB-CG 3.91Å; E45-R47 IonicContact OE2-CZ 2.74Å; E45-R47 IonicContact OE2-NH2 3.65Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å
48A96.6Very high97.2Very high14 Ų1467 Ų6712%0.11637%0.367CS..SBendtrans-139.1146.6171.900000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.49Å; F32-A48 HydrophobicContact CB-CB 4.22Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.3Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.17Å; A48-W50 PolarHBondContact O-N 3.42Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.46Å
49L96.2Very high97.3Very high142 Ų14265.3 Ų65.374%0.74336%0.356SS*.G310 helixtrans-61.3-38.4-175.9-67.5174.1000112.7I51 E52L49-I51 PolarHBondContact O-N 3.16Å; L49-E52 WeakPolarHBondContact O-CB 3.32Å; L49-E52 PolarHBondContact O-N 3.11Å; L49-E52 VanDerWaalsContact O-N 3.09Å
50W96.1Very high97.4Very high18 Ų1869 Ų697%0.06837%0.37CS..G310 helixtrans-68.7-14.2-176.456.7-106.1000114.1V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.4Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; F32-W50 HydrophobicContact CB-CH2 3.23Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.16Å; F32-W50 HydrophobicContact CD1-CH2 4.18Å; F32-W50 AromaticContact CD2-CH2 3.71Å; F32-W50 HydrophobicContact CD2-CH2 3.71Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.04Å; F32-W50 HydrophobicContact CG-CZ3 4.33Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.3Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.17Å; A48-W50 PolarHBondContact O-N 3.42Å; W50-Q53 WeakPolarHBondContact O-CG 3.21Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CD1 4.5Å; W50-Y170 HydrophobicContact CH2-CD2 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.05Å; W50-Y170 AromaticContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD2 4.41Å; W50-Y170 HydrophobicContact CZ3-CE1 4.48Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; W50-N173 HydrophobicContact CB-CB 4.44Å; W50-N173 HydrophobicContact CE3-CB 4.35Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.44Å
51I97.5Very high97.4Very high0 Ų069 Ų690%034%0.344CS..G310 helixtrans-87.6-19.5174.2-164.670.9000111.7F32 V33 P46 A48 L49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.25Å; P46-I51 HydrophobicContact CB-CG2 3.6Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.46Å; L49-I51 PolarHBondContact O-N 3.16Å; I51-Q53 PolarHBondContact O-N 3.08Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.41Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 3.08Å; I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 3.99Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.26Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å
52E95.9Very high97.5Very high113 Ų11366.3 Ų66.353%0.52832%0.324SS..THydrogen-bonded Turntrans-64.3-20.3-178-63.8-177.3-171.100113.2P46 L49 E54P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.03Å; L49-E52 WeakPolarHBondContact O-CB 3.32Å; L49-E52 PolarHBondContact O-N 3.11Å; L49-E52 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.19Å
53Q95.1Very high97.6Very high117 Ų11765.2 Ų65.255%0.54732%0.317SS..THydrogen-bonded Turntrans-71.9-12.1174.871.3-174.445.800114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.21Å; I51-Q53 PolarHBondContact O-N 3.08Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 PolarHBondContact NE2-ND2 3.36Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.19Å; Q53-N173 PolarHBondContact NE2-OD1 3.11Å
54E97.4Very high97.6Very high12 Ų1263.6 Ų63.66%0.05632%0.315CS..SBendtrans-67.8138.4174.6-64.9-60.9161.400111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.41Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 3.19Å; E54-Y58 HydrophobicContact CB-CD1 3.65Å; E54-Y58 HydrophobicContact CB-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 4.11Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.35Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 PolarHBondContact O-NE1 3.36Å; E54-R169 IonicContact OE1-CZ 3.7Å; E54-R169 IonicContact OE1-NE 2.83Å; E54-R169 PolarHBondContact OE1-NE 3.49Å; E54-R169 IonicContact OE1-NH2 3.71Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.82Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 PolarHBondContact OE2-NE 2.86Å; E54-R169 IonicContact OE2-NH2 2.8Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E54-N173 PolarHBondContact OE1-ND2 3.15Å; E54-N173 VanDerWaalsContact OE1-ND2 3.08Å
55G97.2Very high97.6Very high31 Ų3166.6 Ų66.632%0.3233%0.331SS..  trans-69.9167-176.200000114.2E57 Y58 W59G55-E57 PolarHBondContact O-N 2.85Å; G55-Y58 WeakPolarHBondContact O-CB 3.27Å; G55-Y58 PolarHBondContact O-N 3.17Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P97.6Very high97.6Very high83 Ų8363.9 Ų63.954%0.53932%0.319SS..Hα-helixtrans-56.9-33.4-17923.3-32.7000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.25Å; P56-Y58 PolarHBondContact O-N 3.01Å; P56-W59 PolarHBondContact O-N 3.02Å; P56-W59 VanDerWaalsContact O-N 3.13Å; P56-D60 PolarHBondContact O-N 3.13Å
57E97.9Very high97.6Very high140 Ų14066 Ų6665%0.65432%0.323SS*.Hα-helixtrans-63-32.6178.8-59.378-17100112.3G55 R61G55-E57 PolarHBondContact O-N 2.85Å; E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.1Å
58Y98Very high97.6Very high10 Ų1063.8 Ų63.84%0.03932%0.323CS..Hα-helixtrans-65.2-49173.9172.2-91.9000110.4I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; E54-Y58 HydrophobicContact CB-CD1 3.65Å; E54-Y58 HydrophobicContact CB-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 4.11Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.35Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.27Å; G55-Y58 PolarHBondContact O-N 3.17Å; P56-Y58 VanDerWaalsContact C-N 3.25Å; P56-Y58 PolarHBondContact O-N 3.01Å; Y58-R61 PolarHBondContact O-N 3.25Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.27Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.17Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.02Å; Y58-N62 WeakPolarHBondContact O-CB 3.01Å; Y58-N62 PolarHBondContact O-N 3.02Å; Y58-N62 PolarHBondContact O-ND2 3.25Å; Y58-W166 AromaticContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CZ2 4.25Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.23Å; Y58-W166 AromaticContact CE2-CH2 3.95Å; Y58-W166 HydrophobicContact CE2-CH2 3.95Å; Y58-W166 AromaticContact CE2-CZ3 3.78Å; Y58-W166 HydrophobicContact CE2-CZ3 3.78Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.26Å; Y58-Y170 PolarHBondContact OH-OH 2.98Å
59W98.4Very high97.6Very high40 Ų4064.2 Ų64.215%0.15232%0.323CS..Hα-helixtrans-66.5-42.1-177.5-63.9111.1000112.3V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.03Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; E44-W59 HydrophobicContact CB-CE3 4.14Å; E44-W59 HydrophobicContact CB-CZ3 4.44Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.26Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 3.99Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.26Å; E54-W59 PolarHBondContact O-NE1 3.36Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 3.02Å; P56-W59 VanDerWaalsContact O-N 3.13Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.8Å; W59-T63 PolarHBondContact O-OG1 3.38Å
60D98.4Very high97.7Very high115 Ų11558.5 Ų58.562%0.61529%0.294SS*.Hα-helixtrans-64.2-45.7177.4-74.4-18.4000111.3P56 T63 Q64P56-D60 PolarHBondContact O-N 3.13Å; D60-T63 PolarHBondContact O-N 2.84Å; D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 2.81Å
61R98.3Very high97.8Very high119 Ų11962.3 Ų62.345%0.44931%0.313SS..Hα-helixtrans-62.1-48.9178.2-175.2-176.668-159.2-2111.8E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.1Å; Y58-R61 PolarHBondContact O-N 3.25Å; R61-Q64 PolarHBondContact O-N 3.34Å; R61-I65 HydrophobicContact CG-CD1 4.15Å; R61-I65 WeakPolarHBondContact O-CG1 3.12Å; R61-I65 PolarHBondContact O-N 2.69Å
62N98.3Very high97.8Very high22 Ų2265.5 Ų65.512%0.11833%0.332CS..Hα-helixtrans-67.8-38.5-179-73.9-70.6000111.8E44 Y58 Q64 I65 C66E44-N62 HydrophobicContact CB-CB 4.18Å; E44-N62 HydrophobicContact CG-CB 4.06Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.27Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.17Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.02Å; Y58-N62 WeakPolarHBondContact O-CB 3.01Å; Y58-N62 PolarHBondContact O-N 3.02Å; Y58-N62 PolarHBondContact O-ND2 3.25Å; N62-Q64 VanDerWaalsContact C-N 3.3Å; N62-Q64 PolarHBondContact O-N 2.88Å; N62-I65 WeakPolarHBondContact O-CB 3.35Å; N62-I65 PolarHBondContact O-N 2.63Å; N62-C66 PolarHBondContact O-N 3.08Å
63T98.6Very high97.9Very high14 Ų1460.5 Ų60.59%0.08631%0.309CS..Hα-helixtrans-57.1-45.1171.8-660000111.3R43 E44 W59 D60 C66 K67R43-T63 HydrophobicContact CB-CG2 4.2Å; E44-T63 PolarHBondContact N-OG1 2.78Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.8Å; W59-T63 PolarHBondContact O-OG1 3.38Å; D60-T63 PolarHBondContact O-N 2.84Å; T63-C66 PolarHBondContact O-N 3.44Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.06Å; T63-K67 PolarHBondContact O-N 2.99Å
64Q98.6Very high98Very high109 Ų10957.7 Ų57.751%0.50929%0.293SS..Hα-helixtrans-66.6-38.2178.9-171.357.533.100112.1D60 R61 N62 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 2.81Å; R61-Q64 PolarHBondContact O-N 3.34Å; N62-Q64 VanDerWaalsContact C-N 3.3Å; N62-Q64 PolarHBondContact O-N 2.88Å; Q64-K67 PolarHBondContact O-N 2.04Å; Q64-T68 PolarHBondContact O-N 3.48Å; Q64-T68 PolarHBondContact O-OG1 3.47Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å
65I98Very high98Very high72 Ų7262.7 Ų62.737%0.36932%0.317SS..Hα-helixtrans-59.1-47.2173.4-70.9165.9000110.6R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.15Å; R61-I65 WeakPolarHBondContact O-CG1 3.12Å; R61-I65 PolarHBondContact O-N 2.69Å; N62-I65 WeakPolarHBondContact O-CB 3.35Å; N62-I65 PolarHBondContact O-N 2.63Å; I65-K67 PolarHBondContact O-N 3.33Å; I65-T68 PolarHBondContact O-N 3.01Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.45Å; I65-N69 PolarHBondContact O-N 3.03Å; I65-N69 PolarHBondContact O-ND2 2.98Å; I65-N69 VanDerWaalsContact O-ND2 3.14Å
66C98.5Very high98Very high4 Ų462.9 Ų62.93%0.02731%0.314CS..Hα-helixtrans-63.4-38.6177.7-75.90000112.8F21 F35 E44 N62 T63 N69 T70F21-C66 HydrophobicContact CE1-CB 4.17Å; F35-C66 HydrophobicContact CB-CB 4.09Å; F35-C66 HydrophobicContact CD1-CB 3.78Å; F35-C66 HydrophobicContact CD2-CB 3.5Å; F35-C66 VanDerWaalsContact CD2-CB 3.5Å; F35-C66 HydrophobicContact CE1-CB 4.02Å; F35-C66 HydrophobicContact CE2-CB 3.78Å; F35-C66 HydrophobicContact CG-CB 3.52Å; F35-C66 HydrophobicContact CZ-CB 4.03Å; E44-C66 PolarHBondContact OE2-SG 2.99Å; N62-C66 PolarHBondContact O-N 3.08Å; T63-C66 PolarHBondContact O-N 3.44Å; C66-N69 PolarHBondContact O-N 3.1Å; C66-T70 PolarHBondContact O-N 3.08Å; C66-T70 PolarHBondContact O-OG1 2.85Å
67K98.2Very high98.1Very high92 Ų9259.3 Ų59.340%0.429%0.29SS..Hα-helixtrans-63.6-42.2173.6-73.8176.7178.7175.70112.4F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.2Å; P42-K67 WeakPolarHBondContact O-CE 3.28Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.06Å; T63-K67 PolarHBondContact O-N 2.99Å; Q64-K67 PolarHBondContact O-N 2.04Å; I65-K67 PolarHBondContact O-N 3.33Å; K67-T70 WeakPolarHBondContact O-CB 3.37Å; K67-T70 PolarHBondContact O-N 2.83Å; K67-Q71 PolarHBondContact O-N 2.98Å
68T98.3Very high98Very high72 Ų7258.7 Ų58.744%0.44228%0.281SS..Hα-helixtrans-62.9-46.9174.3-60.90000110.9Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.48Å; Q64-T68 PolarHBondContact O-OG1 3.47Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å; I65-T68 PolarHBondContact O-N 3.01Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 2.88Å; T68-Q71 PolarHBondContact O-N 2.99Å; T68-T72 PolarHBondContact O-N 3.44Å; T68-T72 PolarHBondContact O-OG1 2.86Å
69N97.9Very high98Very high24 Ų2462.2 Ų62.213%0.12830%0.301CS..Hα-helixtrans-62.2-34.5177.9-73.6-42.5000112.7Y8 F21 I65 C66 Q71 T72 D73Y8-N69 HydrophobicContact CE2-CB 4.32Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.19Å; Y8-N69 PolarHBondContact OH-ND2 2.82Å; F21-N69 HydrophobicContact CE2-CB 3.83Å; F21-N69 HydrophobicContact CZ-CB 3.77Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.45Å; I65-N69 PolarHBondContact O-N 3.03Å; I65-N69 PolarHBondContact O-ND2 2.98Å; I65-N69 VanDerWaalsContact O-ND2 3.14Å; C66-N69 PolarHBondContact O-N 3.1Å; N69-Q71 VanDerWaalsContact C-N 3.26Å; N69-Q71 PolarHBondContact O-N 3.01Å; N69-T72 PolarHBondContact O-N 3.5Å; N69-D73 WeakPolarHBondContact O-CB 3.18Å; N69-D73 PolarHBondContact O-N 3.02Å
70T97.9Very high97.9Very high21 Ų2160.6 Ų60.613%0.12930%0.295CS..Hα-helixtrans-56.9-40.2173.7-58.30000111.5F21 C66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.88Å; F21-T70 WeakPolarHBondContact CB-OG1 3.02Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.35Å; F21-T70 WeakPolarHBondContact CG-OG1 3.41Å; C66-T70 PolarHBondContact O-N 3.08Å; C66-T70 PolarHBondContact O-OG1 2.85Å; K67-T70 WeakPolarHBondContact O-CB 3.37Å; K67-T70 PolarHBondContact O-N 2.83Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 2.88Å; T70-R74 WeakPolarHBondContact O-CB 3.49Å; T70-R74 PolarHBondContact O-N 2.91Å
71Q97.8Very high97.9Very high99 Ų9958.3 Ų58.346%0.46328%0.278SS..Hα-helixtrans-75.5-43.1177.1-59.9-53.9-44.100112K67 T68 N69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.98Å; T68-Q71 PolarHBondContact O-N 2.99Å; N69-Q71 VanDerWaalsContact C-N 3.26Å; N69-Q71 PolarHBondContact O-N 3.01Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 2.78Å; Q71-R74 WeakPolarHBondContact O-CB 3.41Å; Q71-R74 PolarHBondContact O-N 3.01Å; Q71-E75 PolarHBondContact O-N 3.05Å; Q71-E75 VanDerWaalsContact O-N 3.1Å
72T97.7Very high97.8Very high66 Ų6654.8 Ų54.841%0.40528%0.278SS..Hα-helixtrans-58.9-43.5177.1-57.60000112.1T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.44Å; T68-T72 PolarHBondContact O-OG1 2.86Å; N69-T72 PolarHBondContact O-N 3.5Å; T72-E75 PolarHBondContact O-N 2.82Å; T72-S76 WeakPolarHBondContact O-CB 3.14Å; T72-S76 PolarHBondContact O-N 2.76Å; T72-S76 PolarHBondContact O-OG 3.48Å
73D97.6Very high97.8Very high8 Ų856.4 Ų56.44%0.04328%0.283CS..Hα-helixtrans-71.2-33.2-179.9-80.215000111.8S10 F21 N69 Q71 E75 S76 L77 L94S10-D73 WeakPolarHBondContact OG-CB 3.45Å; S10-D73 PolarHBondContact OG-OD2 3.38Å; F21-D73 HydrophobicContact CD2-CB 4.42Å; N69-D73 WeakPolarHBondContact O-CB 3.18Å; N69-D73 PolarHBondContact O-N 3.02Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 2.78Å; D73-E75 VanDerWaalsContact C-N 3.34Å; D73-E75 PolarHBondContact O-N 3.37Å; D73-S76 PolarHBondContact O-N 2.76Å; D73-L77 WeakPolarHBondContact O-CB 3.5Å; D73-L77 WeakPolarHBondContact O-CG 3.08Å; D73-L77 PolarHBondContact O-N 3.25Å; D73-L94 HydrophobicContact CB-CD2 4.45Å
74R97.3Very high97.8Very high58 Ų5858.9 Ų58.922%0.21929%0.291CS..Hα-helixtrans-59.5-45.3171.8175.2-170.2-176.1-164.72.8111.4E18 P19 T70 Q71 R78E18-R74 IonicContact OE1-CZ 3.26Å; E18-R74 VanDerWaalsContact OE1-CZ 3.26Å; E18-R74 IonicContact OE1-NE 2.63Å; E18-R74 IonicContact OE1-NH2 3.15Å; E18-R74 PolarHBondContact OE1-NH2 2.87Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 2.63Å; E18-R74 IonicContact OE2-NE 3.13Å; E18-R74 PolarHBondContact OE2-NE 3.14Å; E18-R74 IonicContact OE2-NH2 2.72Å; E18-R74 PolarHBondContact OE2-NH2 2.92Å; E18-R74 VanDerWaalsContact OE2-NH2 3.12Å; P19-R74 HydrophobicContact CG-CB 4.28Å; P19-R74 HydrophobicContact CG-CG 4.12Å; T70-R74 WeakPolarHBondContact O-CB 3.49Å; T70-R74 PolarHBondContact O-N 2.91Å; Q71-R74 WeakPolarHBondContact O-CB 3.41Å; Q71-R74 PolarHBondContact O-N 3.01Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 VanDerWaalsContact NE-NH2 3.13Å; R74-R78 PolarHBondContact O-N 2.93Å
75E97.4Very high97.7Very high117 Ų11760.9 Ų60.955%0.54731%0.306SS..Hα-helixtrans-67.1-40.6175-68.7-178.2-179.500111.7Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.05Å; Q71-E75 VanDerWaalsContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 2.82Å; D73-E75 VanDerWaalsContact C-N 3.34Å; D73-E75 PolarHBondContact O-N 3.37Å; E75-L77 PolarHBondContact O-N 3.24Å; E75-R78 WeakPolarHBondContact O-CB 3.23Å; E75-R78 PolarHBondContact O-N 3.18Å; E75-R78 VanDerWaalsContact O-N 3.15Å; E75-N79 PolarHBondContact O-N 2.94Å; E75-N79 PolarHBondContact O-ND2 3.16Å
76S97.9Very high97.7Very high36 Ų3660.1 Ų60.125%0.25230%0.301SS..Hα-helixtrans-61.2-43.3177.6-59.90000111.9T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.14Å; T72-S76 PolarHBondContact O-N 2.76Å; T72-S76 PolarHBondContact O-OG 3.48Å; D73-S76 PolarHBondContact O-N 2.76Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.77Å; S76-N79 PolarHBondContact O-N 2.65Å; S76-L80 WeakPolarHBondContact O-CB 3.4Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.3Å; S76-L80 PolarHBondContact O-N 3.13Å
77L98.2Very high97.5Very high8 Ų863.7 Ų63.74%0.04233%0.326CS..Hα-helixtrans-59.4-39.1174.3-77.9167.3000112.3P19 D73 E75 R81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.85Å; D73-L77 WeakPolarHBondContact O-CB 3.5Å; D73-L77 WeakPolarHBondContact O-CG 3.08Å; D73-L77 PolarHBondContact O-N 3.25Å; E75-L77 PolarHBondContact O-N 3.24Å; L77-R81 WeakPolarHBondContact O-CB 3.08Å; L77-R81 PolarHBondContact O-N 3.04Å; L77-R81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.33Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L77-Y117 HydrophobicContact CD2-CE2 4.06Å
78R96.5Very high97.2Very high126 Ų12665.8 Ų65.848%0.47534%0.337SS..Hα-helixtrans-66.1-43.7175.2-69.8173.6178.8162.9-0.5111.9R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 VanDerWaalsContact NE-NH2 3.13Å; R74-R78 PolarHBondContact O-N 2.93Å; E75-R78 WeakPolarHBondContact O-CB 3.23Å; E75-R78 PolarHBondContact O-N 3.18Å; E75-R78 VanDerWaalsContact O-N 3.15Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.77Å; R78-G82 PolarHBondContact O-N 2.66Å
79N97.3Very high96.9Very high84 Ų8466.5 Ų66.545%0.44935%0.35SS..Hα-helixtrans-64.3-46.8178.4-71.7-29000111.7E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 2.94Å; E75-N79 PolarHBondContact O-ND2 3.16Å; S76-N79 PolarHBondContact O-N 2.65Å; N79-R81 PolarHBondContact O-N 3.18Å; N79-G82 WeakPolarHBondContact O-CA 3.27Å; N79-G82 PolarHBondContact O-N 2.89Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.34Å; N79-Y83 PolarHBondContact O-N 3.24Å
80L98.1Very high96.6Very high7 Ų766.4 Ų66.44%0.03735%0.354CS..Hα-helixtrans-60.2-46.7179.1-71.9165.4000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.4Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.3Å; S76-L80 PolarHBondContact O-N 3.13Å; L80-G82 PolarHBondContact O-N 3.14Å; L80-Y83 PolarHBondContact O-N 2.94Å; L80-Y84 HydrophobicContact CD2-CE2 4.19Å; L80-Y84 WeakPolarHBondContact O-CD2 3.37Å; L80-Y84 PolarHBondContact O-N 2.83Å; L80-L94 HydrophobicContact CD1-CD1 3.72Å; L80-L94 HydrophobicContact CD1-CD2 4.12Å; L80-L94 HydrophobicContact CD1-CG 4.34Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 4.05Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.24Å; L80-Y122 HydrophobicContact CD2-CE1 3.73Å; L80-Y122 HydrophobicContact CD2-CE2 3.64Å
81R97Very high96.6Very high67 Ų6769 Ų6925%0.25337%0.374SS..Hα-helixtrans-53.1-41.8174.2-172.7-174.666.5169.211.3111.8L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.08Å; L77-R81 PolarHBondContact O-N 3.04Å; L77-R81 VanDerWaalsContact O-N 3.1Å; N79-R81 PolarHBondContact O-N 3.18Å; R81-N85 PolarHBondContact O-N 2.88Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 2.84Å; R81-E88 IonicContact CZ-OE1 2.88Å; R81-E88 VanDerWaalsContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact NH1-CG 3.3Å; R81-E88 IonicContact NH1-OE1 3.69Å; R81-E88 PolarHBondContact NH1-OE1 2.87Å; R81-E88 VanDerWaalsContact NH1-OE1 3.13Å; R81-E88 IonicContact NH2-OE1 3.53Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å
82G97.2Very high96.6Very high44 Ų4465.1 Ų65.145%0.45436%0.355SS..Hα-helixtrans-65.7-44.5174.900000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.66Å; N79-G82 WeakPolarHBondContact O-CA 3.27Å; N79-G82 PolarHBondContact O-N 2.89Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 3.14Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 2.98Å; G82-N85 PolarHBondContact O-N 2.84Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.19Å
83Y97.9Very high96.7Very high56 Ų5663.8 Ų63.822%0.2235%0.347CS..Hα-helixtrans-61.8-34.4179.2-64.5-11.1000112.8N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.34Å; N79-Y83 PolarHBondContact O-N 3.24Å; L80-Y83 PolarHBondContact O-N 2.94Å; Y83-I141 HydrophobicContact CD1-CD1 4.24Å; Y83-I141 HydrophobicContact CE1-CG2 4.2Å; Y83-I141 HydrophobicContact CE2-CB 4.33Å; Y83-I141 HydrophobicContact CE2-CG2 4.07Å; Y83-I141 HydrophobicContact CG-CD1 4.28Å; Y83-K145 PolarHBondContact OH-NZ 3.14Å
84Y97.9Very high96.7Very high66 Ų6663.5 Ų63.526%0.25935%0.346SS..THydrogen-bonded Turntrans-944.5178.2-66.7-73.1000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.19Å; L80-Y84 WeakPolarHBondContact O-CD2 3.37Å; L80-Y84 PolarHBondContact O-N 2.83Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 2.98Å; Y84-Q86 PolarHBondContact O-N 3.44Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CG 4.43Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.23Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.24Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.35Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.18Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.41Å; Y84-D136 PolarHBondContact OH-OD1 3.19Å; Y84-D136 PolarHBondContact OH-OD2 3.35Å; Y84-A138 HydrophobicContact CD1-CB 4.14Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 4.03Å
85N97Very high96.8Very high151 Ų15164.3 Ų64.381%0.80735%0.352SS*.THydrogen-bonded Turntrans51.439.2-177-58.5-58.3000113.3R81 G82R81-N85 PolarHBondContact O-N 2.88Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 2.84Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.19Å
86Q97.2Very high96.9Very high57 Ų5760.8 Ų60.827%0.26633%0.334SS..  trans-86.2151.1-176.7-71.2166.7-3300111.9R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 2.84Å; Y84-Q86 PolarHBondContact O-N 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 3.14Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; Q86-Y117 PolarHBondContact OE1-OH 2.87Å; Q86-D118 PolarHBondContact NE2-OD2 2.95Å
87S95Very high96.9Very high79 Ų7960 Ų6055%0.55233%0.327SS*.  trans-70156.6-179.1780000113.1A89 G90S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 2.91Å; S87-G90 PolarHBondContact O-N 2.84Å
88E91.3Very high96.9Very high136 Ų13660.7 Ų60.764%0.63633%0.328SS*.THydrogen-bonded Turntrans-71.1-19.8176.8-53.5-148.3120.400114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.21Å; P14-E88 VanDerWaalsContact CG-O 3.29Å; P14-E88 WeakPolarHBondContact CG-O 3.26Å; R81-E88 IonicContact CZ-OE1 2.88Å; R81-E88 VanDerWaalsContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact NH1-CG 3.3Å; R81-E88 IonicContact NH1-OE1 3.69Å; R81-E88 PolarHBondContact NH1-OE1 2.87Å; R81-E88 VanDerWaalsContact NH1-OE1 3.13Å; R81-E88 IonicContact NH2-OE1 3.53Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3.21Å
89A91.9Very high97Very high87 Ų8754.7 Ų54.772%0.71931%0.306SS*.THydrogen-bonded Turntrans-78.6-13.9-178.900000112.9S87S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 2.91Å
90G93.1Very high97.1Very high21 Ų2150.7 Ų50.722%0.21628%0.284CS..  trans-76.2133.1-178.800000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.49Å; S87-G90 PolarHBondContact O-N 2.84Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3.21Å; G90-H92 PolarHBondContact O-CD2 3.13Å
91S97.3Very high97.1Very high77 Ų7751.8 Ų51.854%0.53829%0.29SS..  trans-82.5129.1166179.20000108.7S12S12-S91 PolarHBondContact O-OG 3.16Å
92H98.4Very high97.2Very high16 Ų1648.7 Ų48.77%0.07428%0.279CS..  trans-130.5149.5-174.9-64.4-73.4000110.9V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.09Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.85Å; S12-H92 PolarHBondContact OG-O 3.21Å; L77-H92 HydrophobicContact CD2-CB 4.33Å; Q86-H92 PolarHBondContact NE2-CE1 3.14Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; G90-H92 PolarHBondContact O-CD2 3.13Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.41Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.17Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 2.93Å; H92-D118 IonicContact CG-OD1 3.3Å; H92-D118 IonicContact CG-OD2 2.62Å; H92-D118 IonicContact ND1-OD1 3.03Å; H92-D118 IonicContact ND1-OD2 3.12Å; H92-D118 PolarHBondContact ND1-OD2 2.77Å
93T98.6Very high97.2Very high38 Ų3846.7 Ų46.723%0.23326%0.259CS..EExtended strand (participates in β ladder)trans-122.6124.7-177.5-55.40000110.7T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.98Å; S10-T93 CarbonylContact O-C 3.54Å; S10-T93 WeakPolarHBondContact O-CA 3.32Å; V11-T93 HydrophobicContact CG2-CG2 4.09Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.44Å; T93-Y117 WeakPolarHBondContact O-CD2 3.4Å; T93-D118 PolarHBondContact N-OD1 3.45Å; T93-D118 PolarHBondContact O-N 2.8Å
94L98.8Very high97.1Very high3 Ų349.9 Ų49.92%0.01629%0.286CS..EExtended strand (participates in β ladder)trans-105.8130.6168.717660.9000108.4S10 D73 L77 L80 F115 A116S10-L94 PolarHBondContact N-O 3.47Å; S10-L94 PolarHBondContact O-N 2.8Å; D73-L94 HydrophobicContact CB-CD2 4.45Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.13Å; L80-L94 HydrophobicContact CD1-CD1 3.72Å; L80-L94 HydrophobicContact CD1-CD2 4.12Å; L80-L94 HydrophobicContact CD1-CG 4.34Å; L94-F115 HydrophobicContact CD1-CD1 4.07Å; L94-A116 WeakPolarHBondContact CD1-O 3.47Å
95Q98.8Very high96.9Very high75 Ų7551.8 Ų51.835%0.3530%0.301SS..EExtended strand (participates in β ladder)trans-124.6146.3176.6-59.5177.7-80.700109.9Y8 T9 T93 F115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.19Å; T9-Q95 HydrophobicContact CG2-CG 4.28Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 VanDerWaalsContact O-CA 3.24Å; Q95-F115 WeakPolarHBondContact O-CA 3.42Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 3.47Å
96R98.7Very high96.7Very high43 Ų4345.3 Ų45.316%0.16227%0.27CS..EExtended strand (participates in β ladder)trans-133.7133.6172.2-175.1-171180-166.8-10.6109.3F7 Y8 Y98 N113 Q114 F115F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.26Å; Y8-R96 PolarHBondContact N-O 2.82Å; Y8-R96 PolarHBondContact O-N 2.88Å; R96-Y98 HydrophobicContact CG-CD1 4.23Å; R96-N113 PolarHBondContact NE-OD1 3Å; R96-N113 PolarHBondContact NH2-ND2 2.9Å; R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 VanDerWaalsContact CA-O 3.3Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; R96-F115 HydrophobicContact CB-CD1 3.87Å; R96-F115 HydrophobicContact CB-CE1 3.77Å; R96-F115 HydrophobicContact CB-CG 4.45Å; R96-F115 HydrophobicContact CB-CZ 4.23Å; R96-F115 HydrophobicContact CG-CD1 4.02Å; R96-F115 HydrophobicContact CG-CD2 4.22Å; R96-F115 HydrophobicContact CG-CE1 3.66Å; R96-F115 HydrophobicContact CG-CE2 3.84Å; R96-F115 HydrophobicContact CG-CG 4.31Å; R96-F115 HydrophobicContact CG-CZ 3.58Å
97M98.7Very high96.7Very high20 Ų2050.8 Ų50.810%0.09929%0.288CS..EExtended strand (participates in β ladder)trans-118129.8165.1-172.5-75.9-69.700108.5R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CB-SD 4.49Å; R5-M97 HydrophobicContact CG-SD 4.28Å; Y6-M97 WeakPolarHBondContact O-CA 3.11Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.12Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.94Å; M97-H112 HydrophobicContact CE-CB 3.76Å; M97-H112 HydrophobicContact SD-CB 4.04Å; M97-N113 CarbonylContact O-C 3.57Å; M97-N113 WeakPolarHBondContact O-CA 3.24Å; M97-Q114 HydrophobicContact CB-CG 3.95Å; M97-Q114 VanDerWaalsContact CE-CD 3.48Å; M97-Q114 HydrophobicContact CE-CG 3.99Å; M97-Q114 PolarHBondContact N-O 3.26Å; M97-Q114 PolarHBondContact O-N 2.98Å
98Y98.8Very high96.9Very high21 Ų2149.2 Ų49.28%0.08227%0.273CS..EExtended strand (participates in β ladder)trans-146.2156.3172.272.3-82.4000110.8Y6 Y8 R96 H112 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.81Å; Y6-Y98 HydrophobicContact CD2-CE2 3.81Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.83Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; Y8-Y98 HydrophobicContact CD1-CE1 4.44Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.69Å; Y8-Y98 HydrophobicContact CE2-CE1 3.69Å; Y8-Y98 AromaticContact CZ-CE1 3.53Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.8Å; R96-Y98 HydrophobicContact CG-CD1 4.23Å; Y98-H112 WeakPolarHBondContact CA-O 3.41Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.25Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.7Very high97.2Very high0 Ų048.1 Ų48.10%027%0.271CS..EExtended strand (participates in β ladder)trans163.8-179-172.100000113.5M4 H112 L159M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.24Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 VanDerWaalsContact N-O 3.08Å; G99-H112 PolarHBondContact O-N 3.47Å; G99-L159 WeakPolarHBondContact O-CD2 3.3Å
100C98.8Very high97.5Very high0 Ų048.6 Ų48.60%025%0.254CS..EExtended strand (participates in β ladder)trans-134.5144.5-179.951.10000110.9S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.15Å; M4-C100 PolarHBondContact N-O 2.84Å; M4-C100 PolarHBondContact O-N 2.66Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.36Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 3.02Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 PolarHBondContact SG-O 2.84Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.12Å
101D98.6Very high97.7Very high30 Ų3047.8 Ų47.816%0.1625%0.246CC..EExtended strand (participates in β ladder)trans-106.4136.8169.3-54.3-36.2000108.8H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.36Å; S3-D101 WeakPolarHBondContact CB-OD1 3.26Å; R5-D101 IonicContact CZ-OD1 3.48Å; R5-D101 IonicContact NH2-OD1 3.6Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 2.65Å; D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3.37Å; D101-R110 HydrophobicContact CB-CB 4.35Å; D101-R110 PolarHBondContact N-O 3.33Å; D101-R110 PolarHBondContact O-N 2.96Å; D101-H112 IonicContact OD1-NE2 3.96Å; D101-H112 IonicContact OD2-CD2 3.54Å; D101-H112 IonicContact OD2-CE1 3.53Å; D101-H112 IonicContact OD2-NE2 2.77Å; D101-H112 PolarHBondContact OD2-NE2 2.9Å
102V98.4Very high97.8Very high2 Ų245.4 Ų45.41%0.01223%0.227CC..EExtended strand (participates in β ladder)trans-122.2145178.6-60.60000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.43Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.33Å; H2-V102 PolarHBondContact O-N 2.81Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; V102-R107 WeakPolarHBondContact CB-O 3.33Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.3Very high97.8Very high3 Ų345 Ų453%0.03123%0.225CC..  trans-75174.9176.900000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.38Å; G103-G106 WeakPolarHBondContact O-CA 3.19Å; G103-G106 PolarHBondContact O-N 2.65Å; G103-R107 PolarHBondContact N-O 2.83Å
104P94.8Very high97.8Very high122 Ų12247.4 Ų47.479%0.79223%0.234SC*.THydrogen-bonded Turntrans-59.4-25.9173.4-22.534.1000113.6G106P104-G106 PolarHBondContact O-N 2.86Å
105D94.5Very high97.8Very high106 Ų10648.6 Ų48.657%0.56724%0.238SC*.THydrogen-bonded Turntrans-802.5173.566.3-10.6000113.2G103 R107G103-D105 PolarHBondContact O-N 3.38Å; D105-R107 HydrophobicContact CB-CG 4.47Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.37Å; D105-R107 PolarHBondContact OD1-N 2.94Å; D105-R107 WeakPolarHBondContact OD2-CD 3.22Å; D105-R107 VanDerWaalsContact OD2-CG 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.47Å
106G93.5Very high97.8Very high15 Ų1545.8 Ų45.816%0.15523%0.228CC..SBendtrans71.84.2-17800000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.19Å; G103-G106 PolarHBondContact O-N 2.65Å; P104-G106 PolarHBondContact O-N 2.86Å; G106-V164 WeakPolarHBondContact O-CG1 3.42Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.92Å; G106-R168 PolarHBondContact O-NH2 3.44Å
107R96.9Very high97.8Very high172 Ų17244.2 Ų44.265%0.64922%0.222SC*.  trans-80.2151.7179.7-61.4-177.777.1129.2-0.3110.7V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; V102-R107 WeakPolarHBondContact CB-O 3.33Å; G103-R107 PolarHBondContact N-O 2.83Å; D105-R107 HydrophobicContact CB-CG 4.47Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.37Å; D105-R107 PolarHBondContact OD1-N 2.94Å; D105-R107 WeakPolarHBondContact OD2-CD 3.22Å; D105-R107 VanDerWaalsContact OD2-CG 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.47Å; R107-L109 PolarHBondContact O-N 2.9Å
108L98.3Very high97.8Very high47 Ų4746.3 Ų46.325%0.24623%0.234CC..EExtended strand (participates in β ladder)trans-58125.5174.4-175.470.2000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; L108-L129 HydrophobicContact CD2-CD1 4.12Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.91Å
109L97.9Very high97.8Very high113 Ų11348.1 Ų48.159%0.59226%0.259SS*.EExtended strand (participates in β ladder)trans-96.1-43.8168.2-69.1178.9000111.1D101 R107D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3.37Å; R107-L109 PolarHBondContact O-N 2.9Å
110R98.1Very high97.8Very high96 Ų9655.9 Ų55.936%0.36229%0.293SS..EExtended strand (participates in β ladder)trans-153.9135.7-176.5-173.8174.9-176.5116.56.7111.3C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.36Å; D101-R110 HydrophobicContact CB-CB 4.35Å; D101-R110 PolarHBondContact N-O 3.33Å; D101-R110 PolarHBondContact O-N 2.96Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; R110-H112 WeakPolarHBondContact CD-CE1 3.16Å; R110-H112 PolarHBondContact NE-CE1 3.2Å; R110-E127 VanDerWaalsContact CZ-CD 3.47Å; R110-E127 VanDerWaalsContact CZ-CG 3.41Å; R110-E127 IonicContact CZ-OE1 2.98Å; R110-E127 IonicContact NH1-OE1 3.68Å; R110-E127 PolarHBondContact NH1-OE1 2.78Å; R110-E127 IonicContact NH1-OE2 2.93Å; R110-E127 IonicContact NH2-OE1 3.76Å; R110-E127 PolarHBondContact NH2-OE1 3.38Å
111G98.6Very high97.8Very high5 Ų562.3 Ų62.35%0.05233%0.327CS..EExtended strand (participates in β ladder)trans-101.1148.1166.700000111
112H98.6Very high97.8Very high27 Ų2761.3 Ų61.313%0.12532%0.321CS..EExtended strand (participates in β ladder)trans-128.8137.9-178.9-58.6-91.7000110.3M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.76Å; M97-H112 HydrophobicContact SD-CB 4.04Å; Y98-H112 WeakPolarHBondContact CA-O 3.41Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.25Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 VanDerWaalsContact N-O 3.08Å; G99-H112 PolarHBondContact O-N 3.47Å; D101-H112 IonicContact OD1-NE2 3.96Å; D101-H112 IonicContact OD2-CD2 3.54Å; D101-H112 IonicContact OD2-CE1 3.53Å; D101-H112 IonicContact OD2-NE2 2.77Å; D101-H112 PolarHBondContact OD2-NE2 2.9Å; R110-H112 WeakPolarHBondContact CD-CE1 3.16Å; R110-H112 PolarHBondContact NE-CE1 3.2Å
113N98.7Very high97.8Very high6 Ų661.4 Ų61.43%0.03232%0.321CS..EExtended strand (participates in β ladder)trans-156.5109.2161.8-168.5-21.4000109.1R96 M97 F115 L125 L155R96-N113 PolarHBondContact NE-OD1 3Å; R96-N113 PolarHBondContact NH2-ND2 2.9Å; M97-N113 CarbonylContact O-C 3.57Å; M97-N113 WeakPolarHBondContact O-CA 3.24Å; N113-F115 WeakPolarHBondContact OD1-CE2 3.47Å; N113-L125 HydrophobicContact CB-CB 4.03Å; N113-L125 HydrophobicContact CB-CD2 4.23Å; N113-L125 WeakPolarHBondContact O-CB 3.41Å; N113-L125 PolarHBondContact O-N 2.62Å; N113-L155 HydrophobicContact CB-CD1 4.29Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.43Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.43Å
114Q98.7Very high97.9Very high90 Ų9062.7 Ų62.742%0.42133%0.332SS..EExtended strand (participates in β ladder)trans-137.4143.6-17664.9-166.523.100110.9R96 M97 A124R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 VanDerWaalsContact CA-O 3.3Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; M97-Q114 HydrophobicContact CB-CG 3.95Å; M97-Q114 VanDerWaalsContact CE-CD 3.48Å; M97-Q114 HydrophobicContact CE-CG 3.99Å; M97-Q114 PolarHBondContact N-O 3.26Å; M97-Q114 PolarHBondContact O-N 2.98Å; Q114-A124 HydrophobicContact CB-CB 3.94Å
115F98.8Very high98.1Very high27 Ų2757.5 Ų57.512%0.11830%0.298CS..EExtended strand (participates in β ladder)trans-118.9143.1179.2-70.8-102.6000110.3L94 Q95 R96 N113 Y122 I123 W146L94-F115 HydrophobicContact CD1-CD1 4.07Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 VanDerWaalsContact O-CA 3.24Å; Q95-F115 WeakPolarHBondContact O-CA 3.42Å; R96-F115 HydrophobicContact CB-CD1 3.87Å; R96-F115 HydrophobicContact CB-CE1 3.77Å; R96-F115 HydrophobicContact CB-CG 4.45Å; R96-F115 HydrophobicContact CB-CZ 4.23Å; R96-F115 HydrophobicContact CG-CD1 4.02Å; R96-F115 HydrophobicContact CG-CD2 4.22Å; R96-F115 HydrophobicContact CG-CE1 3.66Å; R96-F115 HydrophobicContact CG-CE2 3.84Å; R96-F115 HydrophobicContact CG-CG 4.31Å; R96-F115 HydrophobicContact CG-CZ 3.58Å; N113-F115 WeakPolarHBondContact OD1-CE2 3.47Å; F115-Y122 HydrophobicContact CB-CD1 4.28Å; F115-Y122 WeakPolarHBondContact O-CB 3.11Å; F115-Y122 PolarHBondContact O-N 3.48Å; F115-I123 HydrophobicContact CB-CG2 4.12Å; F115-I123 HydrophobicContact CD2-CG2 4.16Å; F115-I123 HydrophobicContact CG-CG2 4.43Å; F115-I123 PolarHBondContact N-O 2.82Å; F115-I123 PolarHBondContact O-N 3.44Å; F115-W146 AromaticContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CZ3 4.29Å; F115-W146 AromaticContact CE2-CH2 3.4Å; F115-W146 HydrophobicContact CE2-CH2 3.4Å; F115-W146 VanDerWaalsContact CE2-CH2 3.4Å; F115-W146 HydrophobicContact CE2-CZ2 4.4Å; F115-W146 HydrophobicContact CE2-CZ3 4.06Å; F115-W146 AromaticContact CZ-CH2 3.85Å; F115-W146 HydrophobicContact CZ-CH2 3.85Å; F115-W146 HydrophobicContact CZ-CZ2 4.46Å
116A98.9Very high98.3Very high16 Ų1654.5 Ų54.513%0.13228%0.281CS..EExtended strand (participates in β ladder)trans-126.8146.117100000110.1L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.47Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 3.47Å; A116-K120 CarbonylContact C-O 3.46Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.5Å
117Y98.8Very high98.5Very high11 Ų1160.2 Ų60.24%0.04330%0.304CS..EExtended strand (participates in β ladder)trans-127.3126.8176.3-173.6-120.6000109.9L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.06Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 4.05Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CG 4.43Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Q86-Y117 PolarHBondContact OE1-OH 2.87Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.41Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.17Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.44Å; T93-Y117 WeakPolarHBondContact O-CD2 3.4Å; Y117-G119 PolarHBondContact O-N 2.92Å; Y117-K120 PolarHBondContact N-O 3.29Å; Y117-K120 PolarHBondContact O-N 3.1Å; Y117-K120 VanDerWaalsContact O-N 3.08Å
118D98.4Very high98.5Very high64 Ų6455.9 Ų55.934%0.34229%0.294SS..THydrogen-bonded Turntrans49.540.1-174.3-66.1-23.3000113.1Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.95Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 2.93Å; H92-D118 IonicContact CG-OD1 3.3Å; H92-D118 IonicContact CG-OD2 2.62Å; H92-D118 IonicContact ND1-OD1 3.03Å; H92-D118 IonicContact ND1-OD2 3.12Å; H92-D118 PolarHBondContact ND1-OD2 2.77Å; T93-D118 PolarHBondContact N-OD1 3.45Å; T93-D118 PolarHBondContact O-N 2.8Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.89Å
119G97.8Very high98.5Very high59 Ų5954.1 Ų54.161%0.60829%0.285SS*.THydrogen-bonded Turntrans78.17.6176.900000115.3Y117Y117-G119 PolarHBondContact O-N 2.92Å
120K98.6Very high98.5Very high162 Ų16252.2 Ų52.270%0.70428%0.281SS*.EExtended strand (participates in β ladder)trans-114.1147.5176-62.9-178.8-178.7178.50110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.46Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.5Å; Y117-K120 PolarHBondContact N-O 3.29Å; Y117-K120 PolarHBondContact O-N 3.1Å; Y117-K120 VanDerWaalsContact O-N 3.08Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.89Å; K120-Y122 PolarHBondContact O-N 2.86Å
121D98.8Very high98.5Very high136 Ų13649.4 Ų49.473%0.72728%0.276SS*.EExtended strand (participates in β ladder)trans-54137.4174-67-15000110.5A135D121-A135 HydrophobicContact CB-CB 4.3Å; D121-A135 WeakPolarHBondContact O-CB 3.31Å
122Y98.8Very high98.5Very high9 Ų949.7 Ų49.74%0.03528%0.275CS..EExtended strand (participates in β ladder)trans-115.6-65.5178.7-179.5-116.5000110.7L80 Y84 F115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.24Å; L80-Y122 HydrophobicContact CD2-CE1 3.73Å; L80-Y122 HydrophobicContact CD2-CE2 3.64Å; Y84-Y122 HydrophobicContact CE2-CE2 4.23Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.24Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.35Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.18Å; F115-Y122 HydrophobicContact CB-CD1 4.28Å; F115-Y122 WeakPolarHBondContact O-CB 3.11Å; F115-Y122 PolarHBondContact O-N 3.48Å; K120-Y122 PolarHBondContact O-N 2.86Å; Y122-A135 VanDerWaalsContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 2.98Å; Y122-A135 PolarHBondContact O-N 3.34Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 3.12Å; Y122-A138 VanDerWaalsContact OH-O 3.12Å; Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 HydrophobicContact CE2-CB 3.58Å; Y122-A139 HydrophobicContact CG-CB 4.33Å; Y122-A139 WeakPolarHBondContact O-CB 3.47Å; Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 WeakPolarHBondContact OH-CB 3.41Å; Y122-T142 PolarHBondContact OH-OG1 3.29Å
123I98.8Very high98.6Very high3 Ų352.2 Ų52.22%0.01529%0.293CS..EExtended strand (participates in β ladder)trans-149.7140.6178.2-165.2172.4000110.3F115 W132 T133 T142 Q143 W146F115-I123 HydrophobicContact CB-CG2 4.12Å; F115-I123 HydrophobicContact CD2-CG2 4.16Å; F115-I123 HydrophobicContact CG-CG2 4.43Å; F115-I123 PolarHBondContact N-O 2.82Å; F115-I123 PolarHBondContact O-N 3.44Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 WeakPolarHBondContact CA-O 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.25Å; I123-Q143 HydrophobicContact CD1-CB 3.84Å; I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.03Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å
124A98.9Very high98.6Very high30 Ų3053 Ų5325%0.24830%0.3CS..EExtended strand (participates in β ladder)trans-132.9140.3179.100000111.8Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.94Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; A124-T133 PolarHBondContact N-O 3.31Å; A124-T133 PolarHBondContact O-N 2.82Å
125L98.9Very high98.6Very high14 Ų1451.5 Ų51.57%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-71.9128.2169.2-177.366.3000108.5N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 4.03Å; N113-L125 HydrophobicContact CB-CD2 4.23Å; N113-L125 WeakPolarHBondContact O-CB 3.41Å; N113-L125 PolarHBondContact O-N 2.62Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.25Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 4.09Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.24Å; L125-A152 HydrophobicContact CD1-CB 3.95Å; L125-L155 HydrophobicContact CD2-CB 4.2Å; L125-L155 HydrophobicContact CD2-CD1 4.34Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å
126N98.8Very high98.5Very high43 Ų4352.9 Ų52.923%0.2331%0.311CS..  trans-74.2164.7179.2-66.3-28.5000111.5D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.16Å; N126-D128 VanDerWaalsContact O-N 3.14Å; N126-L129 PolarHBondContact O-N 2.83Å; N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.4Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-OG 2.88Å; N126-W132 PolarHBondContact ND2-N 2.93Å; N126-T133 PolarHBondContact ND2-OG1 2.94Å; N126-T133 WeakPolarHBondContact OD1-CB 3.19Å; N126-T133 PolarHBondContact OD1-OG1 3.42Å
127E98Very high98.5Very high134 Ų13457.4 Ų57.463%0.62634%0.338SS*.THydrogen-bonded Turntrans-60.5-24.6-177.8-68.4178.4-156.300113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.47Å; R110-E127 VanDerWaalsContact CZ-CG 3.41Å; R110-E127 IonicContact CZ-OE1 2.98Å; R110-E127 IonicContact NH1-OE1 3.68Å; R110-E127 PolarHBondContact NH1-OE1 2.78Å; R110-E127 IonicContact NH1-OE2 2.93Å; R110-E127 IonicContact NH2-OE1 3.76Å; R110-E127 PolarHBondContact NH2-OE1 3.38Å; E127-L129 PolarHBondContact O-N 2.93Å
128D98Very high98.4Very high81 Ų8157.2 Ų57.243%0.43334%0.338SS..THydrogen-bonded Turntrans-70.5-7.117566.323.9000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 3.16Å; N126-D128 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact O-N 2.93Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.44Å; D128-S130 PolarHBondContact OD1-N 3Å; D128-S130 PolarHBondContact OD1-OG 2.82Å; D128-S130 PolarHBondContact OD2-OG 2.99Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.39Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.37Å
129L98.3Very high98.5Very high11 Ų1154.1 Ų54.16%0.05832%0.322CS..SBendtrans53.529-177-52.5-177.1000113.9L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.12Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; N126-L129 PolarHBondContact O-N 2.83Å; E127-L129 PolarHBondContact O-N 2.93Å; L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 4.04Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.25Å
130S97.9Very high98.5Very high73 Ų7354.9 Ų54.951%0.5131%0.31SS..SBendtrans-139.3-25.7-175.268.40000113.5D128D128-S130 PolarHBondContact O-N 2.93Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.44Å; D128-S130 PolarHBondContact OD1-N 3Å; D128-S130 PolarHBondContact OD1-OG 2.82Å; D128-S130 PolarHBondContact OD2-OG 2.99Å
131S98.3Very high98.5Very high37 Ų3750.1 Ų50.126%0.25929%0.291SS..  trans-119.7165-178.6710000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.4Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-OG 2.88Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.39Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.37Å
132W98.8Very high98.5Very high11 Ų1144.4 Ų44.44%0.04226%0.261CS..EExtended strand (participates in β ladder)trans-123.9146.3-175.3-60.392.2000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.25Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 4.09Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.24Å; N126-W132 PolarHBondContact ND2-N 2.93Å; W132-Q143 HydrophobicContact CB-CG 4.09Å; W132-Q143 PolarHBondContact O-NE2 3.42Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.79Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.43Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.35Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.85Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å
133T98.8Very high98.5Very high79 Ų7945.8 Ų45.849%0.48527%0.268SS..EExtended strand (participates in β ladder)trans-107.9115.5165.6-65.30000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.46Å; A124-T133 PolarHBondContact N-O 3.31Å; A124-T133 PolarHBondContact O-N 2.82Å; N126-T133 PolarHBondContact ND2-OG1 2.94Å; N126-T133 WeakPolarHBondContact OD1-CB 3.19Å; N126-T133 PolarHBondContact OD1-OG1 3.42Å
134A98.8Very high98.5Very high23 Ų2353.1 Ų53.119%0.1930%0.295CS..EExtended strand (participates in β ladder)trans-94.6131.5174.800000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.39Å
135A98.6Very high98.4Very high58 Ų5857.1 Ų57.148%0.47931%0.307SS..SBendtrans-74.5-31.2-17600000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.3Å; D121-A135 WeakPolarHBondContact O-CB 3.31Å; Y122-A135 VanDerWaalsContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 2.98Å; Y122-A135 PolarHBondContact O-N 3.34Å
136D98.3Very high98.4Very high56 Ų5659.2 Ų59.230%0.29931%0.314SS..SBendtrans-151.2-175-179.166.222.3000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.41Å; Y84-D136 PolarHBondContact OH-OD1 3.19Å; Y84-D136 PolarHBondContact OH-OD2 3.35Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.06Å; D136-A138 WeakPolarHBondContact OD1-CA 3.48Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 3.19Å; D136-A139 WeakPolarHBondContact O-CB 3.33Å; D136-A139 PolarHBondContact O-N 2.88Å; D136-A139 PolarHBondContact OD1-N 3.42Å; D136-Q140 WeakPolarHBondContact O-CG 3.21Å; D136-Q140 PolarHBondContact O-N 2.83Å
137T98.1Very high98.4Very high112 Ų11261.6 Ų61.669%0.68732%0.324SS*.Hα-helixtrans-66-29.7-178.852.30000113.2Q140T137-Q140 PolarHBondContact O-N 3.25Å
138A97.9Very high98.4Very high6 Ų659.3 Ų59.35%0.0533%0.328CS..Hα-helixtrans-71.5-38.3174.600000110.8Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.14Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 4.03Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 3.12Å; Y122-A138 VanDerWaalsContact OH-O 3.12Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.06Å; D136-A138 WeakPolarHBondContact OD1-CA 3.48Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 3.19Å; A138-Q140 VanDerWaalsContact C-N 3.34Å; A138-I141 WeakPolarHBondContact O-CB 3.37Å; A138-I141 PolarHBondContact O-N 3.37Å
139A98.6Very high98.4Very high0 Ų058.2 Ų58.20%033%0.33CS..Hα-helixtrans-65.9-34.4173.900000112.9Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 HydrophobicContact CE2-CB 3.58Å; Y122-A139 HydrophobicContact CG-CB 4.33Å; Y122-A139 WeakPolarHBondContact O-CB 3.47Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 WeakPolarHBondContact O-CB 3.33Å; D136-A139 PolarHBondContact O-N 2.88Å; D136-A139 PolarHBondContact OD1-N 3.42Å; A139-I141 PolarHBondContact O-N 3.44Å; A139-T142 WeakPolarHBondContact O-CB 3.27Å; A139-T142 PolarHBondContact O-N 3.39Å; A139-Q143 PolarHBondContact O-N 3.35Å
140Q98.8Very high98.4Very high75 Ų7565.1 Ų65.135%0.3536%0.355SS..Hα-helixtrans-61.1-28.1175-73.1174.58.900113.1A134 D136 T137 A138 T142 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.21Å; D136-Q140 PolarHBondContact O-N 2.83Å; T137-Q140 PolarHBondContact O-N 3.25Å; A138-Q140 VanDerWaalsContact C-N 3.34Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; Q140-R144 WeakPolarHBondContact O-CG 3.15Å; Q140-R144 PolarHBondContact O-N 3.5Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.3Very high98.5Very high61 Ų6163 Ų6331%0.31334%0.339SS..Hα-helixtrans-63.5-45.3173.6-60.3170.2000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.24Å; Y83-I141 HydrophobicContact CE1-CG2 4.2Å; Y83-I141 HydrophobicContact CE2-CB 4.33Å; Y83-I141 HydrophobicContact CE2-CG2 4.07Å; Y83-I141 HydrophobicContact CG-CD1 4.28Å; A138-I141 WeakPolarHBondContact O-CB 3.37Å; A138-I141 PolarHBondContact O-N 3.37Å; A139-I141 PolarHBondContact O-N 3.44Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 2.84Å
142T98.4Very high98.5Very high16 Ų1661.5 Ų61.510%0.09833%0.329CS..Hα-helixtrans-67-43.8177.2-66.10000111.2Y122 I123 A139 Q140 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 WeakPolarHBondContact OH-CB 3.41Å; Y122-T142 PolarHBondContact OH-OG1 3.29Å; I123-T142 HydrophobicContact CD1-CG2 4.25Å; A139-T142 WeakPolarHBondContact O-CB 3.27Å; A139-T142 PolarHBondContact O-N 3.39Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.41Å; T142-K145 WeakPolarHBondContact O-CB 3.35Å; T142-K145 PolarHBondContact O-N 3.28Å; T142-K145 VanDerWaalsContact O-N 3.15Å; T142-W146 HydrophobicContact CG2-CD2 3.79Å; T142-W146 HydrophobicContact CG2-CE3 4.24Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.45Å; T142-W146 PolarHBondContact O-N 3.5Å
143Q98.8Very high98.4Very high38 Ų3865.9 Ų65.918%0.17835%0.35CS..Hα-helixtrans-51.7-53.5176.2176.9173.112.700111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.84Å; W132-Q143 HydrophobicContact CB-CG 4.09Å; W132-Q143 PolarHBondContact O-NE2 3.42Å; A134-Q143 HydrophobicContact CB-CB 4.39Å; A139-Q143 PolarHBondContact O-N 3.35Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.19Å; Q143-W146 PolarHBondContact O-N 3.46Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.25Å; Q143-E147 PolarHBondContact NE2-OE1 3.26Å; Q143-E147 WeakPolarHBondContact O-CB 3.24Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 2.83Å
144R98.7Very high98.4Very high158 Ų15868.4 Ų68.460%0.59636%0.356SS*.Hα-helixtrans-59.2-39.1-179.3-68.7170.8-167155.17.8112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.15Å; Q140-R144 PolarHBondContact O-N 3.5Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.41Å; R144-A148 WeakPolarHBondContact O-CB 3.14Å; R144-A148 PolarHBondContact O-N 3.34Å
145K98.2Very high98.3Very high113 Ų11368.4 Ų68.449%0.49135%0.353SS..Hα-helixtrans-65.9-43.5176.5-71.5177.1177.1-176.50111.6Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.14Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 2.84Å; T142-K145 WeakPolarHBondContact O-CB 3.35Å; T142-K145 PolarHBondContact O-N 3.28Å; T142-K145 VanDerWaalsContact O-N 3.15Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.19Å; K145-A148 PolarHBondContact O-N 3.39Å; K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 3.31Å
146W98.5Very high98.3Very high58 Ų5870.9 Ų70.922%0.2235%0.35CS..Hα-helixtrans-71.3-35.8-178.5-76.58.9000112.8F115 I123 W132 T142 Q143 A149 R150 V151F115-W146 AromaticContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CH2 3.8Å; F115-W146 HydrophobicContact CD2-CZ3 4.29Å; F115-W146 AromaticContact CE2-CH2 3.4Å; F115-W146 HydrophobicContact CE2-CH2 3.4Å; F115-W146 VanDerWaalsContact CE2-CH2 3.4Å; F115-W146 HydrophobicContact CE2-CZ2 4.4Å; F115-W146 HydrophobicContact CE2-CZ3 4.06Å; F115-W146 AromaticContact CZ-CH2 3.85Å; F115-W146 HydrophobicContact CZ-CH2 3.85Å; F115-W146 HydrophobicContact CZ-CZ2 4.46Å; I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.03Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.79Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.43Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.35Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.79Å; T142-W146 HydrophobicContact CG2-CE3 4.24Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.82Å; T142-W146 HydrophobicContact CG2-CZ3 4.45Å; T142-W146 PolarHBondContact O-N 3.5Å; Q143-W146 PolarHBondContact O-N 3.46Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.25Å; W146-R150 PolarHBondContact O-N 3.24Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.49Å; W146-V151 HydrophobicContact CD2-CG1 4.29Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.07Å
147E98.6Very high98.3Very high94 Ų9473 Ų7344%0.43937%0.365SS..Hα-helixtrans-64.2-47.9171.4-72.5169.4173.500110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.25Å; Q143-E147 PolarHBondContact NE2-OE1 3.26Å; Q143-E147 WeakPolarHBondContact O-CB 3.24Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 2.83Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.44Å; E147-R150 PolarHBondContact O-N 2.89Å
148A98.5Very high98.3Very high86 Ų8670.4 Ų70.471%0.71134%0.343SS*.Hα-helixtrans-60.6-36.6176.800000112.8R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.14Å; R144-A148 PolarHBondContact O-N 3.34Å; K145-A148 PolarHBondContact O-N 3.39Å; A148-R150 VanDerWaalsContact C-N 3.35Å
149A98.3Very high98.4Very high58 Ų5870.2 Ų70.248%0.47934%0.341SS..THydrogen-bonded Turntrans-88.32.9177.600000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 3.31Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.25Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.44Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.02Å
150R98.1Very high98.4Very high155 Ų15574.5 Ų74.559%0.58536%0.361SS*.THydrogen-bonded Turntrans51.939.7-179.3-60.9174.6172.3-131.27.7113.8W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.24Å; E147-R150 PolarHBondContact O-N 2.89Å; A148-R150 VanDerWaalsContact C-N 3.35Å; R150-A152 PolarHBondContact O-N 3.26Å; R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.42Å; R150-E153 IonicContact CZ-OE1 3.72Å; R150-E153 IonicContact NE-OE1 3.86Å; R150-E153 IonicContact NH1-OE1 2.93Å; R150-E153 PolarHBondContact NH1-OE1 3.12Å; R150-E153 IonicContact NH1-OE2 3.71Å; R150-E153 PolarHBondContact O-N 2.99Å; R150-E153 VanDerWaalsContact O-N 3.13Å
151V98.4Very high98.4Very high29 Ų2972 Ų7218%0.17636%0.355CS..Hα-helixtrans-60.9-33-176.91760000111.8W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.49Å; W146-V151 HydrophobicContact CD2-CG1 4.29Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.07Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.02Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.28Å; V151-Q154 PolarHBondContact O-N 3.11Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.33Å; V151-L155 WeakPolarHBondContact O-CG 3.33Å; V151-L155 PolarHBondContact O-N 2.62Å; V151-L155 VanDerWaalsContact O-N 3.12Å
152A98.6Very high98.3Very high6 Ų671.9 Ų71.95%0.0536%0.358CS..Hα-helixtrans-60.6-37.3177.800000112.6L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.95Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; R150-A152 PolarHBondContact O-N 3.26Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 2.94Å; A152-L155 PolarHBondContact O-N 3.46Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 3.33Å
153E98.1Very high98.4Very high102 Ų10271.1 Ų71.148%0.47735%0.353SS..Hα-helixtrans-63.7-39.5178.8-62.4177.7-166.300111.7R150 V151 T157R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.42Å; R150-E153 IonicContact CZ-OE1 3.72Å; R150-E153 IonicContact NE-OE1 3.86Å; R150-E153 IonicContact NH1-OE1 2.93Å; R150-E153 PolarHBondContact NH1-OE1 3.12Å; R150-E153 IonicContact NH1-OE2 3.71Å; R150-E153 PolarHBondContact O-N 2.99Å; R150-E153 VanDerWaalsContact O-N 3.13Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.28Å; E153-T157 PolarHBondContact O-N 3.24Å; E153-T157 PolarHBondContact O-OG1 3.24Å
154Q97.2Very high98.3Very high132 Ų13269.7 Ų69.762%0.61735%0.347SS*.Hα-helixtrans-67.4-43.6177.3-59.3176.823.200111.3V151 A152 T157 Y158V151-Q154 PolarHBondContact O-N 3.11Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 2.94Å; Q154-T157 WeakPolarHBondContact O-CB 3.19Å; Q154-T157 PolarHBondContact O-N 3.5Å; Q154-Y158 PolarHBondContact O-N 3.41Å
155L98.3Very high98.3Very high23 Ų2368 Ų6812%0.1235%0.346CS..Hα-helixtrans-66.1-42177.8-69.8174.2000111.8N113 L125 W132 V151 A152 T157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.29Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.43Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.43Å; L125-L155 HydrophobicContact CD2-CB 4.2Å; L125-L155 HydrophobicContact CD2-CD1 4.34Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.85Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.33Å; V151-L155 WeakPolarHBondContact O-CG 3.33Å; V151-L155 PolarHBondContact O-N 2.62Å; V151-L155 VanDerWaalsContact O-N 3.12Å; A152-L155 PolarHBondContact O-N 3.46Å; L155-T157 VanDerWaalsContact C-N 3.3Å; L155-T157 PolarHBondContact O-N 3.02Å; L155-Y158 PolarHBondContact O-N 2.91Å; L155-L159 HydrophobicContact CB-CD1 4.49Å; L155-L159 WeakPolarHBondContact O-CB 3.29Å; L155-L159 WeakPolarHBondContact O-CG 3.4Å; L155-L159 PolarHBondContact O-N 3.28Å
156R98.4Very high98.3Very high111 Ų11165.1 Ų65.142%0.41933%0.332SS..Hα-helixtrans-56.5-46.4174.1-179.6-179.7175.1160.713.3111.2L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 4.04Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 3.04Å; R156-L159 PolarHBondContact O-N 3.23Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 WeakPolarHBondContact CG-OE2 3.42Å; R156-E160 IonicContact CZ-OE1 3.34Å; R156-E160 IonicContact CZ-OE2 2.68Å; R156-E160 IonicContact NE-OE1 2.93Å; R156-E160 PolarHBondContact NE-OE1 3.13Å; R156-E160 IonicContact NE-OE2 3.83Å; R156-E160 PolarHBondContact NE-OE2 2.86Å; R156-E160 IonicContact NH2-OE1 2.69Å; R156-E160 PolarHBondContact NH2-OE1 3.3Å; R156-E160 IonicContact NH2-OE2 3.74Å; R156-E160 WeakPolarHBondContact O-CB 3.38Å; R156-E160 PolarHBondContact O-N 3.36Å
157T98.4Very high98.3Very high99 Ų9962.4 Ų62.461%0.60732%0.322SS*.Hα-helixtrans-56.4-44.4177.1-57.80000111.8E153 Q154 L155 G161E153-T157 PolarHBondContact O-N 3.24Å; E153-T157 PolarHBondContact O-OG1 3.24Å; Q154-T157 WeakPolarHBondContact O-CB 3.19Å; Q154-T157 PolarHBondContact O-N 3.5Å; L155-T157 VanDerWaalsContact C-N 3.3Å; L155-T157 PolarHBondContact O-N 3.02Å; T157-G161 PolarHBondContact O-N 3.24Å; T157-G161 VanDerWaalsContact O-N 3.14Å
158Y98.3Very high98.3Very high59 Ų5963.7 Ų63.723%0.23132%0.323CS..Iπ-helixtrans-65.8-46.6175.3169.4-97.2000112.5Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 3.41Å; L155-Y158 PolarHBondContact O-N 2.91Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 3.04Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-T162 HydrophobicContact CD2-CG2 4.14Å; Y158-T162 HydrophobicContact CE2-CG2 4.04Å; Y158-T162 PolarHBondContact O-N 2.86Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.22Å; Y158-C163 PolarHBondContact O-N 3.11Å
159L98.7Very high98.2Very high2 Ų265.1 Ų65.11%0.0131%0.309CS..Iπ-helixtrans-69.4-38.8-173.7-70.2169000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.3Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L155-L159 HydrophobicContact CB-CD1 4.49Å; L155-L159 WeakPolarHBondContact O-CB 3.29Å; L155-L159 WeakPolarHBondContact O-CG 3.4Å; L155-L159 PolarHBondContact O-N 3.28Å; R156-L159 PolarHBondContact O-N 3.23Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.49Å
160E98.4Very high98.2Very high89 Ų8962.4 Ų62.442%0.41629%0.287SS..Iπ-helixtrans-80.2-27.2177.8-69.6179.4155.100113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.25Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 WeakPolarHBondContact CG-OE2 3.42Å; R156-E160 IonicContact CZ-OE1 3.34Å; R156-E160 IonicContact CZ-OE2 2.68Å; R156-E160 IonicContact NE-OE1 2.93Å; R156-E160 PolarHBondContact NE-OE1 3.13Å; R156-E160 IonicContact NE-OE2 3.83Å; R156-E160 PolarHBondContact NE-OE2 2.86Å; R156-E160 IonicContact NH2-OE1 2.69Å; R156-E160 PolarHBondContact NH2-OE1 3.3Å; R156-E160 IonicContact NH2-OE2 3.74Å; R156-E160 WeakPolarHBondContact O-CB 3.38Å; R156-E160 PolarHBondContact O-N 3.36Å
161G98.3Very high98.1Very high22 Ų2255.7 Ų55.723%0.22726%0.262CS..Iπ-helixtrans-106.2-95.4-178.500000112.7T157 Y158 C163 V164 E165T157-G161 PolarHBondContact O-N 3.24Å; T157-G161 VanDerWaalsContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.6Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.32Å; G161-C163 VanDerWaalsContact O-N 3.13Å; G161-V164 PolarHBondContact O-N 2.71Å; G161-E165 WeakPolarHBondContact O-CG 3.43Å; G161-E165 PolarHBondContact O-N 2.93Å
162T98.2Very high98Very high60 Ų6060.1 Ų60.137%0.36828%0.281SS..Iπ-helixtrans-52.5-40.4-169.2-56.10000113.6Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.14Å; Y158-T162 HydrophobicContact CE2-CG2 4.04Å; Y158-T162 PolarHBondContact O-N 2.86Å; T162-V164 PolarHBondContact O-N 2.91Å; T162-E165 PolarHBondContact O-N 3.14Å; T162-W166 VanDerWaalsContact CG2-CD1 3.45Å; T162-W166 WeakPolarHBondContact O-CB 3.41Å; T162-W166 PolarHBondContact O-N 3.13Å
163C98.6Very high97.8Very high0 Ų061.6 Ų61.60%029%0.288CS..Hα-helixtrans-60.2-48.7178.1-170.90000111.7M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 3.02Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 PolarHBondContact SG-O 2.84Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.12Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.22Å; Y158-C163 PolarHBondContact O-N 3.11Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.32Å; G161-C163 VanDerWaalsContact O-N 3.13Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 2.91Å
164V98.6Very high97.7Very high8 Ų856.9 Ų56.95%0.04827%0.267CS..Hα-helixtrans-66.2-42-180174.40000111V102 G106 L108 L159 G161 T162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.42Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.91Å; L159-V164 WeakPolarHBondContact O-CG2 3.49Å; G161-V164 PolarHBondContact O-N 2.71Å; T162-V164 PolarHBondContact O-N 2.91Å; V164-L167 PolarHBondContact O-N 3.26Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 3.24Å
165E98.4Very high97.5Very high122 Ų12255.6 Ų55.657%0.5726%0.259SS*.Hα-helixtrans-60.5-47.9178.2-70.2171.5174.800112G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.43Å; G161-E165 PolarHBondContact O-N 2.93Å; T162-E165 PolarHBondContact O-N 3.14Å; E165-R168 PolarHBondContact O-N 3.23Å; E165-R169 PolarHBondContact O-N 3.1Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.3Very high97Very high53 Ų5362.1 Ų62.120%0.20129%0.289CS..Hα-helixtrans-68.8-40.2178.6-81.6102.3000112.4M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.18Å; M4-W166 HydrophobicContact SD-CB 4.48Å; Y58-W166 AromaticContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CZ2 4.25Å; Y58-W166 AromaticContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CD2-CZ3 3.81Å; Y58-W166 HydrophobicContact CE2-CE3 4.23Å; Y58-W166 AromaticContact CE2-CH2 3.95Å; Y58-W166 HydrophobicContact CE2-CH2 3.95Å; Y58-W166 AromaticContact CE2-CZ3 3.78Å; Y58-W166 HydrophobicContact CE2-CZ3 3.78Å; T162-W166 VanDerWaalsContact CG2-CD1 3.45Å; T162-W166 WeakPolarHBondContact O-CB 3.41Å; T162-W166 PolarHBondContact O-N 3.13Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.09Å; W166-R169 PolarHBondContact O-N 3.01Å; W166-R169 VanDerWaalsContact O-N 3.16Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.32Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 PolarHBondContact O-N 3.2Å
167L98.5Very high96.5Very high0 Ų060.7 Ų60.70%029%0.293CS..Hα-helixtrans-58.4-44.5175175.252.5000111.1H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.65Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.92Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 2.91Å; V164-L167 PolarHBondContact O-N 3.26Å; L167-R169 PolarHBondContact O-N 3.2Å; L167-Y170 PolarHBondContact O-N 3.38Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.15Å
168R97.3Very high96Very high122 Ų12256.8 Ų56.846%0.4627%0.268SS..Hα-helixtrans-60.8-43.5175.4-71.6173.1-177.8-175.81.1112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.92Å; G106-R168 PolarHBondContact O-NH2 3.44Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 3.24Å; E165-R168 PolarHBondContact O-N 3.23Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.09Å; R168-L171 PolarHBondContact O-N 3.33Å; R168-E172 PolarHBondContact O-N 3.1Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.4Very high95.4Very high115 Ų11558 Ų5843%0.43428%0.276SS..Hα-helixtrans-60.8-45.3176.1179.1175.5172.2100.4-4.9111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.7Å; E54-R169 IonicContact OE1-NE 2.83Å; E54-R169 PolarHBondContact OE1-NE 3.49Å; E54-R169 IonicContact OE1-NH2 3.71Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.82Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 PolarHBondContact OE2-NE 2.86Å; E54-R169 IonicContact OE2-NH2 2.8Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E165-R169 PolarHBondContact O-N 3.1Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 PolarHBondContact O-N 3.01Å; W166-R169 VanDerWaalsContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.2Å; R169-L171 PolarHBondContact O-N 2.82Å; R169-E172 PolarHBondContact O-N 3.23Å; R169-N173 WeakPolarHBondContact O-CB 3.41Å; R169-N173 PolarHBondContact O-N 2.63Å; R169-N173 PolarHBondContact O-OD1 3.38Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å
170Y97.4Very high94.3Very high2 Ų267.1 Ų67.11%0.00831%0.31CS..Hα-helixtrans-66.2-37.4179-61.7-26.8000112.8M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; F32-Y170 HydrophobicContact CD2-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.15Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CD1 4.5Å; W50-Y170 HydrophobicContact CH2-CD2 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.05Å; W50-Y170 AromaticContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD2 4.41Å; W50-Y170 HydrophobicContact CZ3-CE1 4.48Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.26Å; Y58-Y170 PolarHBondContact OH-OH 2.98Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.32Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 PolarHBondContact O-N 3.2Å; L167-Y170 PolarHBondContact O-N 3.38Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.13Å; Y170-N173 PolarHBondContact O-N 2.72Å; Y170-G174 PolarHBondContact O-N 3.06Å
171L96.9Very high92.1Very high13 Ų1371.3 Ų71.37%0.06836%0.36CS..Hα-helixtrans-64.3-34.7174.1-72.8169.2000112.7H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 4.02Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.22Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.15Å; R168-L171 PolarHBondContact O-N 3.33Å; R169-L171 PolarHBondContact O-N 2.82Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 2.9Å; L171-K175 VanDerWaalsContact O-N 3.09Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; L171-Q179 PolarHBondContact O-NE2 3.34Å; L171-Q179 VanDerWaalsContact O-NE2 3.14Å
172E95.8Very high91.8Very high122 Ų12273.8 Ų73.857%0.5737%0.367SS*.Hα-helixtrans-73.1-47.9174.3-17159.4-151.800111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.1Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.23Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.13Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.47Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 3.46Å
173N94.9Very high91.5Very high38 Ų3874.5 Ų74.520%0.20337%0.366CS..Hα-helixtrans-57.9-43.3177.6-64.7-3.8000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.44Å; W50-N173 HydrophobicContact CE3-CB 4.35Å; Q53-N173 PolarHBondContact NE2-ND2 3.36Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.19Å; Q53-N173 PolarHBondContact NE2-OD1 3.11Å; E54-N173 PolarHBondContact OE1-ND2 3.15Å; E54-N173 VanDerWaalsContact OE1-ND2 3.08Å; R169-N173 WeakPolarHBondContact O-CB 3.41Å; R169-N173 PolarHBondContact O-N 2.63Å; R169-N173 PolarHBondContact O-OD1 3.38Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å; Y170-N173 PolarHBondContact O-N 2.72Å
174G94.4Very high91.1Very high2 Ų278.6 Ų78.62%0.02139%0.387CS..THydrogen-bonded Turntrans-97.514.2-176.200000114.2Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.06Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.47Å; G174-E176 PolarHBondContact O-N 2.95Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 3.43Å; G174-T177 PolarHBondContact O-N 3.07Å; G174-T177 PolarHBondContact O-OG1 3.32Å; G174-L178 PolarHBondContact O-N 2.93Å
175K92.9Very high90.6Very high106 Ų10682.8 Ų82.846%0.46141%0.407SS..Hα-helixtrans-49.6-42.3-170.8-176.2176.3-174.51730113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 2.9Å; L171-K175 VanDerWaalsContact O-N 3.09Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 3.46Å; K175-T177 PolarHBondContact O-N 2.91Å; K175-Q179 PolarHBondContact O-N 2.83Å
176E89.3Confident90.1Very high159 Ų15980.3 Ų80.374%0.74340%0.396SS*.Hα-helixtrans-65.2-19179.4-64.6-170.4171.800113.9G174 R180G174-E176 PolarHBondContact O-N 2.95Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 PolarHBondContact O-NE 2.97Å; E176-R180 PolarHBondContact O-NH2 3.49Å
177T88.3Confident89.6Confident81 Ų8182.1 Ų82.150%0.49741%0.41SS..Hα-helixtrans-112.1-42.1-177.9530000112.9G174 K175G174-T177 WeakPolarHBondContact O-CA 3.43Å; G174-T177 PolarHBondContact O-N 3.07Å; G174-T177 PolarHBondContact O-OG1 3.32Å; K175-T177 PolarHBondContact O-N 2.91Å
178L87.8Confident88.9Confident17 Ų1788 Ų889%0.08944%0.439CS..Hα-helixtrans-85-21.1-172.7-62.3172.9000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CB-CD2 4.48Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.3Å; T30-L178 HydrophobicContact CG2-CD2 4.15Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.44Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; G174-L178 PolarHBondContact O-N 2.93Å
179Q84.1Confident88.3Confident86 Ų8685.4 Ų85.440%0.40244%0.437SS..THydrogen-bonded Turntrans-11422.3-177.8-58.1-179.121.900112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.34Å; L171-Q179 VanDerWaalsContact O-NE2 3.14Å; K175-Q179 PolarHBondContact O-N 2.83Å; Q179-A181 PolarHBondContact O-N 3.42Å
180R75.7Confident87.6Confident192 Ų19282.9 Ų82.973%0.72544%0.437SS*.  trans-71.8119.2169.5-70.6-169.2179.3-175.14.6108.7E176E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 PolarHBondContact O-NE 2.97Å; E176-R180 PolarHBondContact O-NH2 3.49Å
181A53.1Low86.7Confident177 Ų17790.3 Ų90.3100%1.46348%0.476SS*.  trans-69.30171.300000111.6Q179Q179-A181 PolarHBondContact O-N 3.42Å

Retrieved 181 of 181 residues in 128.2 ms (Link to these results)

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