A0A060VHF9_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VHF9, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.2Very high97.9Very high107 Ų10735.6 Ų35.675%0.74820%0.195SC*.  0152.20440000107.3V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.42Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.14Å
2H96.8Very high97.9Very high36 Ų3634.3 Ų34.317%0.16719%0.19CC..EExtended strand (participates in β ladder)trans-135.1165.8178.9-63.4-79.4000110.7D28 D101 V102 W106 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.28Å; H2-D28 IonicContact CE1-OD2 3.75Å; H2-D28 IonicContact CG-OD2 3.36Å; H2-D28 IonicContact ND1-OD1 2.82Å; H2-D28 IonicContact ND1-OD2 3.73Å; H2-D28 PolarHBondContact ND1-OD2 3.21Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; H2-V102 HydrophobicContact CB-CG2 3.91Å; H2-V102 PolarHBondContact N-O 2.83Å; H2-V102 PolarHBondContact O-N 3.12Å; H2-W106 AromaticContact CD2-CH2 3.78Å; H2-W106 AromaticContact CD2-CZ3 3.88Å; H2-L167 HydrophobicContact CB-CD1 4.44Å; H2-L167 HydrophobicContact CB-CD2 4.46Å; H2-L171 HydrophobicContact CB-CD1 3.45Å; H2-L171 VanDerWaalsContact CB-CD1 3.45Å; H2-L171 HydrophobicContact CB-CD2 4.4Å; H2-L171 VanDerWaalsContact CG-CD1 3.47Å
3S98.1Very high97.7Very high14 Ų1436.7 Ų36.710%0.09819%0.194CC..EExtended strand (participates in β ladder)trans-146.1153.2-178.162.80000113.1R5 V27 D28 C100 D101 L167S3-R5 PolarHBondContact OG-NH1 3.27Å; S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; S3-D28 PolarHBondContact N-OD1 3.37Å; S3-D28 PolarHBondContact O-N 2.97Å; S3-D28 PolarHBondContact OG-OD1 3.49Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; S3-L167 WeakPolarHBondContact O-CD1 3.37Å
4M98.6Very high97.1Very high0 Ų037.7 Ų37.70%020%0.204CC..EExtended strand (participates in β ladder)trans-126126.5169.3-170168.557.600108.7Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.05Å; M4-Y6 HydrophobicContact CG-CD2 4.48Å; M4-Y6 HydrophobicContact CG-CE2 3.89Å; M4-Y6 HydrophobicContact SD-CE2 3.85Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.47Å; M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.34Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.01Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.28Å; M4-C163 WeakPolarHBondContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-SG 3.44Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.4Å; M4-L167 HydrophobicContact CB-CB 4.19Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.23Å; M4-L167 HydrophobicContact CB-CG 4.37Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å
5R98.6Very high96.5Very high59 Ų5941.2 Ų41.222%0.22325%0.252CS..EExtended strand (participates in β ladder)trans-132.8133.3-179.8-69.8-179.3172.975.214.9111.2S3 F7 G25 Y26 D101 Y112S3-R5 PolarHBondContact OG-NH1 3.27Å; R5-F7 HydrophobicContact CB-CD2 4.49Å; R5-F7 HydrophobicContact CB-CE2 3.67Å; R5-F7 HydrophobicContact CB-CZ 4.11Å; R5-G25 CarbonylContact O-C 3.54Å; R5-G25 WeakPolarHBondContact O-CA 3.06Å; R5-Y26 PolarHBondContact N-O 3.37Å; R5-Y26 PolarHBondContact O-N 2.81Å; R5-D101 IonicContact CZ-OD1 3.66Å; R5-D101 IonicContact NH1-OD1 3.76Å; R5-D101 PolarHBondContact NH1-OD1 2.87Å; R5-D101 IonicContact NH2-OD1 3.71Å; R5-D101 PolarHBondContact NH2-OD1 2.92Å; R5-D101 IonicContact NH2-OD2 2.69Å; R5-D101 PolarHBondContact NH2-OD2 2.81Å; R5-Y112 PolarHBondContact NH2-OH 2.87Å
6Y98.8Very high96Very high9 Ų952.1 Ų52.14%0.03529%0.288CS..EExtended strand (participates in β ladder)trans-113.7139170.6-67-88.6000110M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.05Å; M4-Y6 HydrophobicContact CG-CD2 4.48Å; M4-Y6 HydrophobicContact CG-CE2 3.89Å; M4-Y6 HydrophobicContact SD-CE2 3.85Å; Y6-F8 HydrophobicContact CD1-CE1 4.4Å; Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.32Å; Y6-F32 HydrophobicContact CE1-CE1 4.42Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 4.02Å; Y6-M97 WeakPolarHBondContact O-CA 3.38Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.5Å; Y6-Y98 HydrophobicContact CD2-CD2 4.38Å; Y6-Y98 AromaticContact CD2-CE2 3.65Å; Y6-Y98 HydrophobicContact CD2-CE2 3.65Å; Y6-Y98 AromaticContact CD2-CZ 3.75Å; Y6-Y98 HydrophobicContact CE2-CE2 4.38Å; Y6-Y98 HydrophobicContact CG-CE1 4.25Å; Y6-Y98 HydrophobicContact CG-CE2 4.14Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.69Å; Y6-Y98 PolarHBondContact O-N 2.72Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å
7F98.8Very high95.6Very high80 Ų8052.7 Ų52.735%0.35131%0.308SS..EExtended strand (participates in β ladder)trans-125.9117.9177.2-57.7-98.5000109.3R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.49Å; R5-F7 HydrophobicContact CB-CE2 3.67Å; R5-F7 HydrophobicContact CB-CZ 4.11Å; F7-A23 WeakPolarHBondContact O-CA 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 2.91Å; F7-V24 PolarHBondContact O-N 3.17Å; F7-Y26 HydrophobicContact CD2-CD2 4.09Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 HydrophobicContact CE2-CD2 4.08Å; F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.48Å; F7-M97 HydrophobicContact CD1-CB 3.9Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 4.04Å; F7-M97 HydrophobicContact CE1-CG 3.31Å; F7-M97 HydrophobicContact CG-CG 4.37Å; F7-M97 HydrophobicContact CZ-CG 3.88Å
8F98.8Very high95.5Very high5 Ų555.6 Ų55.62%0.02232%0.318CS..EExtended strand (participates in β ladder)trans-110.4130.4176.7-60.9-9.3000108.7Y6 F21 I22 A23 H69 Q95 R96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.4Å; F8-F21 HydrophobicContact CB-CE2 3.93Å; F8-F21 HydrophobicContact CB-CZ 3.79Å; F8-F21 HydrophobicContact CD1-CZ 4.39Å; F8-F21 AromaticContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CG-CE2 4.39Å; F8-F21 AromaticContact CG-CZ 3.79Å; F8-F21 HydrophobicContact CG-CZ 3.79Å; F8-I22 CarbonylContact C-O 3.54Å; F8-I22 WeakPolarHBondContact CA-O 3.36Å; F8-A23 HydrophobicContact CD1-CB 3.27Å; F8-A23 HydrophobicContact CE1-CB 3.44Å; F8-A23 VanDerWaalsContact CE1-CB 3.44Å; F8-A23 HydrophobicContact CG-CB 4.19Å; F8-A23 HydrophobicContact CZ-CB 4.42Å; F8-H69 HydrophobicContact CD2-CB 4.04Å; F8-H69 HydrophobicContact CE2-CB 3.8Å; F8-H69 AromaticContact CE2-CD2 3.49Å; F8-H69 VanDerWaalsContact CE2-CD2 3.49Å; F8-H69 WeakPolarHBondContact CE2-CD2 3.17Å; F8-H69 AromaticContact CE2-CG 3.57Å; F8-Q95 CarbonylContact O-C 3.6Å; F8-Q95 VanDerWaalsContact O-CA 3.25Å; F8-Q95 WeakPolarHBondContact O-CA 3.49Å; F8-R96 HydrophobicContact CB-CB 4.36Å; F8-R96 PolarHBondContact N-O 3.2Å; F8-R96 PolarHBondContact O-N 2.72Å; F8-Y98 HydrophobicContact CD2-CE1 4.17Å; F8-Y98 HydrophobicContact CE1-CE1 4.05Å; F8-Y98 AromaticContact CE2-CE1 3.59Å; F8-Y98 HydrophobicContact CE2-CE1 3.59Å; F8-Y98 AromaticContact CZ-CE1 3.54Å; F8-Y98 HydrophobicContact CZ-CE1 3.54Å; F8-Y98 AromaticContact CZ-CZ 3.83Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.46Å
9T98.8Very high95.6Very high35 Ų3553.8 Ų53.822%0.21531%0.309CS..EExtended strand (participates in β ladder)trans-128128.4178.3-62.80000108.7V11 F21 I22 T93 V94 Q95T9-V11 HydrophobicContact CG2-CG2 4.09Å; T9-F21 CarbonylContact O-C 3.53Å; T9-F21 WeakPolarHBondContact O-CA 3.33Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.11Å; T9-T93 HydrophobicContact CG2-CG2 3.86Å; T9-V94 WeakPolarHBondContact CA-O 3.37Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å; T9-Q95 PolarHBondContact OG1-NE2 3.45Å
10S98.6Very high95.7Very high1 Ų155.8 Ų55.81%0.00731%0.311CS..EExtended strand (participates in β ladder)trans-121.9126.5173.5-165.50000109.5R20 L77 T93 V94S10-R20 CarbonylContact C-O 3.5Å; S10-R20 VanDerWaalsContact CA-O 3.3Å; S10-R20 WeakPolarHBondContact CA-O 3.4Å; S10-L77 VanDerWaalsContact OG-CD1 3.29Å; S10-L77 WeakPolarHBondContact OG-CD1 2.97Å; S10-T93 CarbonylContact O-C 3.51Å; S10-T93 VanDerWaalsContact O-CA 3.31Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; S10-V94 PolarHBondContact N-O 3.46Å; S10-V94 PolarHBondContact O-N 3.34Å
11V98.3Very high95.8Very high46 Ų4653.1 Ų53.128%0.27930%0.296SS..EExtended strand (participates in β ladder)trans-117.4117.7-179.8-174.50000108.8T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.09Å; V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.44Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 2.76Å; V11-H92 CarbonylContact C-O 3.45Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; V11-T93 HydrophobicContact CG2-CG2 4.08Å
12S97.3Very high96.1Very high19 Ų1949.9 Ų49.913%0.13327%0.27CS..  trans-68.8144.3175.170.90000110.8S91 H92S12-S91 PolarHBondContact O-OG 3.4Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 3.15Å; S12-H92 PolarHBondContact OG-O 3.23Å
13R95.4Very high96.2Very high66 Ų6648.2 Ų48.225%0.24926%0.263CS..  trans-127.975.3-176.8-56.7-175-77.1-160.4-12.2110.5G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.23Å; R13-R16 HydrophobicContact CB-CB 3.99Å; R13-R16 PolarHBondContact O-N 3.1Å; R13-E18 PolarHBondContact NE-O 3.28Å; R13-E18 PolarHBondContact NH2-O 3.41Å; R13-D38 IonicContact CZ-OD1 3.75Å; R13-D38 IonicContact CZ-OD2 3.38Å; R13-D38 VanDerWaalsContact NH1-CG 3.33Å; R13-D38 IonicContact NH1-OD1 2.76Å; R13-D38 PolarHBondContact NH1-OD1 2.93Å; R13-D38 VanDerWaalsContact NH1-OD1 3.13Å; R13-D38 IonicContact NH1-OD2 2.67Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 3.58Å; R13-D38 PolarHBondContact NH2-OD1 2.73Å; R13-D38 IonicContact NH2-OD2 3.91Å
14P90.1Very high96.2Very high51 Ų5148.5 Ų48.533%0.33126%0.264SS..THydrogen-bonded Turntrans-50127.7-179.5-2633.7000111.8R16 E88 G90P14-R16 PolarHBondContact O-N 2.75Å; P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.2Å; P14-G90 WeakPolarHBondContact CG-O 3.28Å
15G88.1Confident96.2Very high90 Ų9048.5 Ų48.593%0.92826%0.264SS*.THydrogen-bonded Turntrans70.74.3-17900000116.1R13R13-G15 PolarHBondContact O-N 3.23Å
16R88.6Confident96.2Very high216 Ų21649 Ų4982%0.81527%0.266SS*.SBendtrans-124.521.3-179.2-56.7-177179.5-156.6-0.3113.4R13 P14R13-R16 HydrophobicContact CB-CB 3.99Å; R13-R16 PolarHBondContact O-N 3.1Å; P14-R16 PolarHBondContact O-N 2.75Å
17G89.5Confident96.2Very high62 Ų6248.6 Ų48.664%0.63927%0.265SS*.SBendtrans91-152.1175.900000114.2
18E93.1Very high96.1Very high104 Ų10446.6 Ų46.649%0.48626%0.257SS..SBendtrans-64.1149.7-176.1-72.2-67165.800112.3R13 R74R13-E18 PolarHBondContact NE-O 3.28Å; R13-E18 PolarHBondContact NH2-O 3.41Å; E18-R74 IonicContact OE1-CZ 3.14Å; E18-R74 IonicContact OE1-NH1 3.23Å; E18-R74 PolarHBondContact OE1-NH1 3.37Å; E18-R74 WeakPolarHBondContact OE2-CD 3.4Å; E18-R74 IonicContact OE2-NE 3.62Å; E18-R74 IonicContact OE2-NH1 3.3Å
19P96.5Very high95.9Very high23 Ų2353.8 Ų53.815%0.14930%0.296CS..PPolyproline II helixtrans-54.6144.6173.8-25.435.6000112.3V11 R74 L77V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.6Å; P19-L77 HydrophobicContact CG-CD1 3.63Å
20R97.9Very high95.8Very high93 Ų9355 Ų5535%0.35130%0.303SS..EExtended strand (participates in β ladder)trans-79.9125.4170.5-174.9178.5179.6-174.9-1.1108.7S10 V11 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.5Å; S10-R20 VanDerWaalsContact CA-O 3.3Å; S10-R20 WeakPolarHBondContact CA-O 3.4Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 2.76Å; R20-I22 HydrophobicContact CG-CG1 4.42Å; R20-D36 IonicContact CZ-OD1 2.7Å; R20-D36 IonicContact CZ-OD2 2.73Å; R20-D36 IonicContact NE-OD1 3.47Å; R20-D36 PolarHBondContact NE-OD1 3.01Å; R20-D36 VanDerWaalsContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 3.94Å; R20-D36 IonicContact NH2-OD1 2.76Å; R20-D36 IonicContact NH2-OD2 3.53Å; R20-D36 PolarHBondContact NH2-OD2 3.37Å; R20-S37 WeakPolarHBondContact CA-OG 3.43Å; R20-D38 VanDerWaalsContact CD-OD2 3.29Å; R20-D38 WeakPolarHBondContact CD-OD2 3.47Å; R20-D38 IonicContact NE-OD2 3.07Å
21F98.6Very high95.8Very high0 Ų057.3 Ų57.30%031%0.314CS..EExtended strand (participates in β ladder)trans-114.6127.7177.5-178.6-89.1000110.7F8 T9 A23 F35 S37 V66 H69 H73F8-F21 HydrophobicContact CB-CE2 3.93Å; F8-F21 HydrophobicContact CB-CZ 3.79Å; F8-F21 HydrophobicContact CD1-CZ 4.39Å; F8-F21 AromaticContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CG-CE2 4.39Å; F8-F21 AromaticContact CG-CZ 3.79Å; F8-F21 HydrophobicContact CG-CZ 3.79Å; T9-F21 CarbonylContact O-C 3.53Å; T9-F21 WeakPolarHBondContact O-CA 3.33Å; F21-A23 HydrophobicContact CE1-CB 3.82Å; F21-A23 HydrophobicContact CZ-CB 4.29Å; F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; F21-F35 HydrophobicContact CE1-CE1 4.49Å; F21-S37 PolarHBondContact N-OG 2.96Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 3.43Å; F21-V66 HydrophobicContact CE1-CG2 3.65Å; F21-V66 HydrophobicContact CZ-CG2 4.43Å; F21-H69 HydrophobicContact CZ-CB 4.14Å; F21-H73 HydrophobicContact CD2-CB 4.04Å; F21-H73 HydrophobicContact CE2-CB 4.04Å; F21-H73 AromaticContact CE2-CG 3.68Å; F21-H73 AromaticContact CE2-ND1 3.58Å
22I98.7Very high95.7Very high38 Ų3855.1 Ų55.120%0.19530%0.301CS..EExtended strand (participates in β ladder)trans-123.8133.1176.2-59.9171.8000107.9F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.54Å; F8-I22 WeakPolarHBondContact CA-O 3.36Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.11Å; R20-I22 HydrophobicContact CG-CG1 4.42Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; I22-F35 WeakPolarHBondContact CA-O 3.31Å
23A98.8Very high95.8Very high1 Ų154.3 Ų54.31%0.00830%0.295CS..EExtended strand (participates in β ladder)trans-123.3137.9169.300000110F7 F8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.36Å; F8-A23 HydrophobicContact CD1-CB 3.27Å; F8-A23 HydrophobicContact CE1-CB 3.44Å; F8-A23 VanDerWaalsContact CE1-CB 3.44Å; F8-A23 HydrophobicContact CG-CB 4.19Å; F8-A23 HydrophobicContact CZ-CB 4.42Å; F21-A23 HydrophobicContact CE1-CB 3.82Å; F21-A23 HydrophobicContact CZ-CB 4.29Å; A23-R34 CarbonylContact O-C 3.51Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.41Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 3.07Å; A23-F35 PolarHBondContact O-N 2.7Å; A23-V66 HydrophobicContact CB-CG2 3.55Å
24V98.8Very high96Very high21 Ų2154 Ų5413%0.12729%0.294CS..EExtended strand (participates in β ladder)trans-134.1145.2174.1-62.90000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.32Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 2.91Å; F7-V24 PolarHBondContact O-N 3.17Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; V24-Y26 HydrophobicContact CB-CE2 4.16Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.26Å; V24-R34 HydrophobicContact CG1-CG 4.17Å
25G98.7Very high96.4Very high0 Ų051.8 Ų51.80%028%0.279CS..EExtended strand (participates in β ladder)trans-124.2140176.500000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.54Å; R5-G25 WeakPolarHBondContact O-CA 3.06Å; G25-Q31 WeakPolarHBondContact O-CA 3.35Å; G25-Q31 WeakPolarHBondContact O-CG 3.2Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 2.74Å; G25-V33 PolarHBondContact N-O 2.86Å; G25-V33 VanDerWaalsContact N-O 3.1Å
26Y98.7Very high96.9Very high70 Ų7048.5 Ų48.528%0.27524%0.241SC..EExtended strand (participates in β ladder)trans-124.5137.9178.3-71.6-99.7000110.1M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.36Å; R5-Y26 PolarHBondContact N-O 3.37Å; R5-Y26 PolarHBondContact O-N 2.81Å; F7-Y26 HydrophobicContact CD2-CD2 4.09Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 HydrophobicContact CE2-CD2 4.08Å; V24-Y26 HydrophobicContact CB-CE2 4.16Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.04Å; Y26-Q31 HydrophobicContact CD1-CB 3.96Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.21Å; Y26-Q31 HydrophobicContact CE2-CB 4.37Å; Y26-Q31 HydrophobicContact CE2-CG 4.15Å
27V98.2Very high97.3Very high0 Ų038.9 Ų38.90%021%0.206CC..EExtended strand (participates in β ladder)trans-108.8120159.4173.40000105.9S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.45Å; V27-D29 PolarHBondContact O-N 3.44Å; V27-T30 PolarHBondContact N-O 3.3Å; V27-T30 PolarHBondContact O-N 2.91Å; V27-F32 HydrophobicContact CG2-CD1 3.86Å; V27-F32 HydrophobicContact CG2-CE1 3.88Å; V27-F32 HydrophobicContact CG2-CG 4.43Å; V27-F32 HydrophobicContact CG2-CZ 4.47Å; V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.42Å; V27-W50 HydrophobicContact CG2-CH2 3.94Å; V27-L167 HydrophobicContact CG1-CD1 3.76Å; V27-L167 HydrophobicContact CG2-CD1 4.38Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; V27-L171 HydrophobicContact CG1-CD2 3.83Å; V27-L171 HydrophobicContact CG1-CG 4.05Å; V27-L178 HydrophobicContact CB-CD1 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å
28D96.1Very high97.7Very high37 Ų3739.7 Ų39.720%0.19820%0.196CC..THydrogen-bonded Turntrans48.4-124.5-163.4-58.5-36.1000110H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.28Å; H2-D28 IonicContact CE1-OD2 3.75Å; H2-D28 IonicContact CG-OD2 3.36Å; H2-D28 IonicContact ND1-OD1 2.82Å; H2-D28 IonicContact ND1-OD2 3.73Å; H2-D28 PolarHBondContact ND1-OD2 3.21Å; S3-D28 PolarHBondContact N-OD1 3.37Å; S3-D28 PolarHBondContact O-N 2.97Å; S3-D28 PolarHBondContact OG-OD1 3.49Å
29D94.8Very high97.9Very high156 Ų15636.3 Ų36.383%0.83419%0.185SC*.THydrogen-bonded Turntrans-95.58.4179.2-60.6-52.4000113.3V27V27-D29 PolarHBondContact O-N 3.44Å
30T96.9Very high97.8Very high60 Ų6040.6 Ų40.637%0.36822%0.223SC..EExtended strand (participates in β ladder)trans-102.2117.1-177.5-58.10000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.04Å; V27-T30 PolarHBondContact N-O 3.3Å; V27-T30 PolarHBondContact O-N 2.91Å; T30-F32 PolarHBondContact O-N 2.99Å; T30-A48 HydrophobicContact CG2-CB 4.49Å; T30-L178 HydrophobicContact CG2-CD2 4.09Å
31Q98.1Very high97.7Very high51 Ų5138.9 Ų38.924%0.23823%0.225CC..EExtended strand (participates in β ladder)trans-67.7125.8172.7-167.4-177.4-3.900110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.35Å; G25-Q31 WeakPolarHBondContact O-CG 3.2Å; Y26-Q31 HydrophobicContact CD1-CB 3.96Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.21Å; Y26-Q31 HydrophobicContact CE2-CB 4.37Å; Y26-Q31 HydrophobicContact CE2-CG 4.15Å; Q31-V33 PolarHBondContact NE2-O 3.2Å; Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.46Å; Q31-R47 CarbonylContact O-C 3.59Å
32F98.3Very high97.5Very high0 Ų043.2 Ų43.20%025%0.245CC..EExtended strand (participates in β ladder)trans-116.9-22.5-178.377-80.7000114.1M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.47Å; Y6-F32 HydrophobicContact CE1-CE1 4.42Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 2.74Å; V27-F32 HydrophobicContact CG2-CD1 3.86Å; V27-F32 HydrophobicContact CG2-CE1 3.88Å; V27-F32 HydrophobicContact CG2-CG 4.43Å; V27-F32 HydrophobicContact CG2-CZ 4.47Å; T30-F32 PolarHBondContact O-N 2.99Å; F32-R47 PolarHBondContact O-N 3.01Å; F32-A48 HydrophobicContact CB-CB 4.32Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.26Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.14Å; F32-W50 AromaticContact CG-CH2 3.5Å; F32-W50 HydrophobicContact CG-CH2 3.5Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.27Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; F32-Y170 AromaticContact CE2-CD2 3.98Å; F32-Y170 HydrophobicContact CE2-CD2 3.98Å; F32-Y170 AromaticContact CE2-CE2 3.56Å; F32-Y170 HydrophobicContact CE2-CE2 3.56Å; F32-Y170 AromaticContact CE2-CZ 3.88Å; F32-Y170 HydrophobicContact CZ-CD2 4Å; F32-Y170 AromaticContact CZ-CE2 3.63Å; F32-Y170 HydrophobicContact CZ-CE2 3.63Å
33V98.5Very high97.5Very high1 Ų147.6 Ų47.61%0.00626%0.26CS..EExtended strand (participates in β ladder)trans-139.2153.6176.7-72.40000112.8Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.02Å; V24-V33 WeakPolarHBondContact CA-O 3.26Å; G25-V33 PolarHBondContact N-O 2.86Å; G25-V33 VanDerWaalsContact N-O 3.1Å; Q31-V33 PolarHBondContact NE2-O 3.2Å; V33-M44 HydrophobicContact CB-CG 4.14Å; V33-M44 HydrophobicContact CB-SD 3.76Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.46Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; V33-E45 WeakPolarHBondContact CA-O 3.18Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.94Å
34R98.6Very high97.5Very high60 Ų6048.1 Ų48.123%0.22626%0.262CS..EExtended strand (participates in β ladder)trans-146.3142.6172.7-177.9173.3173.389.26111.6A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.51Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CG 4.17Å; R34-D36 IonicContact CZ-OD2 3.76Å; R34-D36 IonicContact NH2-OD2 3.74Å; R34-D36 PolarHBondContact NH2-OD2 2.96Å; R34-M44 VanDerWaalsContact C-SD 3.55Å; R34-E45 PolarHBondContact N-O 2.96Å; R34-E45 PolarHBondContact O-N 2.91Å; R34-R47 HydrophobicContact CB-CG 3.79Å
35F98.8Very high97.4Very high5 Ų549.9 Ų49.92%0.02227%0.269CS..EExtended strand (participates in β ladder)trans-127.5143163.9173.9-85.4000109.5F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; F21-F35 HydrophobicContact CE1-CE1 4.49Å; I22-F35 WeakPolarHBondContact CA-O 3.31Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 3.07Å; A23-F35 PolarHBondContact O-N 2.7Å; F35-Q42 HydrophobicContact CE2-CB 4.45Å; F35-Q42 WeakPolarHBondContact CE2-O 3.34Å; F35-R43 WeakPolarHBondContact CD2-O 3.46Å; F35-M44 HydrophobicContact CB-CE 4.26Å; F35-M44 HydrophobicContact CB-SD 3.98Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.81Å; F35-V66 HydrophobicContact CD1-CG1 4.31Å; F35-V66 HydrophobicContact CD1-CG2 3.91Å; F35-V66 HydrophobicContact CD2-CG1 3.4Å; F35-V66 HydrophobicContact CD2-CG2 4.36Å; F35-V66 HydrophobicContact CE2-CG1 3.8Å; F35-V66 HydrophobicContact CG-CB 4.42Å; F35-V66 HydrophobicContact CG-CG1 3.69Å; F35-V66 HydrophobicContact CG-CG2 3.77Å; F35-V66 HydrophobicContact CZ-CG1 4.43Å; F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.28Å
36D98.5Very high97.4Very high21 Ų2151.9 Ų51.911%0.11228%0.282CS..EExtended strand (participates in β ladder)trans-136.7122.8173-160.1-35.3000109R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.7Å; R20-D36 IonicContact CZ-OD2 2.73Å; R20-D36 IonicContact NE-OD1 3.47Å; R20-D36 PolarHBondContact NE-OD1 3.01Å; R20-D36 VanDerWaalsContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 3.94Å; R20-D36 IonicContact NH2-OD1 2.76Å; R20-D36 IonicContact NH2-OD2 3.53Å; R20-D36 PolarHBondContact NH2-OD2 3.37Å; R34-D36 IonicContact CZ-OD2 3.76Å; R34-D36 IonicContact NH2-OD2 3.74Å; R34-D36 PolarHBondContact NH2-OD2 2.96Å; D36-D38 PolarHBondContact O-N 3.42Å; D36-D38 PolarHBondContact OD1-N 2.78Å; D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.46Å; D36-A39 PolarHBondContact O-N 3.03Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S97.8Very high97.4Very high14 Ų1453.5 Ų53.510%0.09829%0.288CS..THydrogen-bonded Turntrans-65-23-178.764.90000113.1R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.43Å; F21-S37 PolarHBondContact N-OG 2.96Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 3.43Å; S37-Q42 PolarHBondContact O-NE2 3.05Å
38D96.9Very high97.2Very high79 Ų7953.8 Ų53.842%0.42229%0.29SS..THydrogen-bonded Turntrans-88.4-6.9179.1-70.8-0.2000112.3R13 R20 D36R13-D38 IonicContact CZ-OD1 3.75Å; R13-D38 IonicContact CZ-OD2 3.38Å; R13-D38 VanDerWaalsContact NH1-CG 3.33Å; R13-D38 IonicContact NH1-OD1 2.76Å; R13-D38 PolarHBondContact NH1-OD1 2.93Å; R13-D38 VanDerWaalsContact NH1-OD1 3.13Å; R13-D38 IonicContact NH1-OD2 2.67Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 3.58Å; R13-D38 PolarHBondContact NH2-OD1 2.73Å; R13-D38 IonicContact NH2-OD2 3.91Å; R20-D38 VanDerWaalsContact CD-OD2 3.29Å; R20-D38 WeakPolarHBondContact CD-OD2 3.47Å; R20-D38 IonicContact NE-OD2 3.07Å; D36-D38 PolarHBondContact O-N 3.42Å; D36-D38 PolarHBondContact OD1-N 2.78Å
39A96.9Very high97.2Very high32 Ų3257 Ų5726%0.26431%0.312SS..SBendtrans-72.5144.2175.100000111.1D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.46Å; D36-A39 PolarHBondContact O-N 3.03Å; D36-A39 VanDerWaalsContact O-N 3.12Å; A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.33Å; A39-Q42 WeakPolarHBondContact O-CG 3.33Å; A39-Q42 PolarHBondContact O-N 3.14Å
40A96.2Very high97.2Very high114 Ų11450.3 Ų50.394%0.94228%0.276SS*.THydrogen-bonded Turntrans-61.8-32.7179.800000113.3
41S94Very high97.2Very high56 Ų5647.5 Ų47.539%0.39226%0.258SS..THydrogen-bonded Turntrans-68.3-36.5178.361.50000111.9A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.33Å; S41-R43 WeakPolarHBondContact O-CG 3.46Å; S41-R43 PolarHBondContact O-N 2.85Å; S41-R43 VanDerWaalsContact O-N 3.16Å; S41-E45 PolarHBondContact OG-OE1 2.82Å
42Q95.8Very high97.1Very high91 Ų9151 Ų5143%0.42527%0.274SS..  trans4046.3-167.2-59.6-170.1-33.300112.1F35 S37 A39 K67F35-Q42 HydrophobicContact CE2-CB 4.45Å; F35-Q42 WeakPolarHBondContact CE2-O 3.34Å; S37-Q42 PolarHBondContact O-NE2 3.05Å; A39-Q42 WeakPolarHBondContact O-CG 3.33Å; A39-Q42 PolarHBondContact O-N 3.14Å; Q42-K67 WeakPolarHBondContact O-CE 3.34Å; Q42-K67 PolarHBondContact O-NZ 3.28Å
43R97.9Very high96.9Very high131 Ų13156.8 Ų56.849%0.49430%0.302SS..SBendtrans-121.9158.4177.5-75.3-171.4126.5118-3.9110.7F35 S41 D60 T63F35-R43 WeakPolarHBondContact CD2-O 3.46Å; S41-R43 WeakPolarHBondContact O-CG 3.46Å; S41-R43 PolarHBondContact O-N 2.85Å; S41-R43 VanDerWaalsContact O-N 3.16Å; R43-D60 IonicContact CZ-OD1 3.22Å; R43-D60 IonicContact NE-OD1 2.72Å; R43-D60 IonicContact NH2-OD1 3.11Å; R43-D60 PolarHBondContact NH2-OD1 2.83Å; R43-T63 HydrophobicContact CB-CG2 4.43Å; R43-T63 HydrophobicContact CG-CG2 4.14Å
44M98.4Very high96.8Very high12 Ų1257.3 Ų57.36%0.05930%0.304CS..  trans-69.4128165.5-171.564.97900108.2V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.14Å; V33-M44 HydrophobicContact CB-SD 3.76Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.46Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; R34-M44 VanDerWaalsContact C-SD 3.55Å; F35-M44 HydrophobicContact CB-CE 4.26Å; F35-M44 HydrophobicContact CB-SD 3.98Å; M44-W59 HydrophobicContact CB-CE3 4.31Å; M44-W59 HydrophobicContact CG-CE3 4.25Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; M44-E62 HydrophobicContact CB-CB 4.1Å; M44-E62 HydrophobicContact CG-CB 4.09Å; M44-T63 PolarHBondContact N-OG1 3.5Å; M44-V66 HydrophobicContact CE-CB 3.81Å; M44-V66 HydrophobicContact CE-CG1 4.06Å; M44-V66 HydrophobicContact CE-CG2 3.92Å
45E98.1Very high96.7Very high57 Ų5756.1 Ų56.127%0.26631%0.31SS..EExtended strand (participates in β ladder)trans-118.1142.5-175.2-62.9177.5173.400111.1V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.18Å; R34-E45 PolarHBondContact N-O 2.96Å; R34-E45 PolarHBondContact O-N 2.91Å; S41-E45 PolarHBondContact OG-OE1 2.82Å; E45-R47 IonicContact OE2-CZ 2.74Å; E45-R47 IonicContact OE2-NH1 2.91Å; E45-R47 PolarHBondContact OE2-NH1 3.28Å; E45-R47 VanDerWaalsContact OE2-NH1 3.07Å; E45-R47 IonicContact OE2-NH2 3.95Å; E45-R47 PolarHBondContact OE2-NH2 2.78Å
46P98Very high96.6Very high43 Ų4360.6 Ų60.628%0.27934%0.34SS..EExtended strand (participates in β ladder)trans-66.5148.2173.828.8-34.6000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.57Å; P46-E52 HydrophobicContact CB-CG 3.74Å; P46-E52 HydrophobicContact CG-CG 3.93Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.96Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å
47R97.9Very high96.6Very high104 Ų10467.7 Ų67.739%0.39237%0.372SS..SBendtrans-129.92.3173.8-65.3-63.3-178.5-99.22.6113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.46Å; Q31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.01Å; R34-R47 HydrophobicContact CB-CG 3.79Å; E45-R47 IonicContact OE2-CZ 2.74Å; E45-R47 IonicContact OE2-NH1 2.91Å; E45-R47 PolarHBondContact OE2-NH1 3.28Å; E45-R47 VanDerWaalsContact OE2-NH1 3.07Å; E45-R47 IonicContact OE2-NH2 3.95Å; E45-R47 PolarHBondContact OE2-NH2 2.78Å
48A95.9Very high96.6Very high6 Ų667.9 Ų67.95%0.0537%0.371CS..SBendtrans-140.4144.117200000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.49Å; F32-A48 HydrophobicContact CB-CB 4.32Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.28Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 2.92Å; A48-I51 WeakPolarHBondContact O-CG2 3.3Å; A48-I51 PolarHBondContact O-N 2.92Å
49P95.6Very high96.6Very high103 Ų10365.9 Ų65.967%0.66936%0.357SS*.G310 helixtrans-58.4-36.7-176.2-26.835000114I51 E52P49-I51 PolarHBondContact O-N 2.95Å; P49-E52 WeakPolarHBondContact O-CB 3.45Å; P49-E52 PolarHBondContact O-N 3.1Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W95Very high96.7Very high17 Ų1767.2 Ų67.26%0.06436%0.36CS..G310 helixtrans-68.8-16.9-176.556.2-105.2000114.3V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.42Å; V27-W50 HydrophobicContact CG2-CH2 3.94Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.26Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.14Å; F32-W50 AromaticContact CG-CH2 3.5Å; F32-W50 HydrophobicContact CG-CH2 3.5Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.28Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 2.92Å; W50-Q53 WeakPolarHBondContact O-CG 3.36Å; W50-Y170 HydrophobicContact CH2-CG 4.33Å; W50-Y170 HydrophobicContact CZ3-CD1 4.02Å; W50-Y170 AromaticContact CZ3-CG 3.92Å; W50-Y170 HydrophobicContact CZ3-CG 3.92Å; W50-N173 HydrophobicContact CE3-CB 4.2Å; W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; W50-L178 HydrophobicContact CD2-CD1 4.46Å; W50-L178 HydrophobicContact CH2-CD1 4.45Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å
51I96.9Very high96.8Very high0 Ų062.5 Ų62.50%032%0.323CS..G310 helixtrans-86.2-19.2174.7-165.469.9000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.27Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; P46-I51 HydrophobicContact CB-CG2 3.57Å; A48-I51 WeakPolarHBondContact O-CG2 3.3Å; A48-I51 PolarHBondContact O-N 2.92Å; P49-I51 PolarHBondContact O-N 2.95Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.3Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 PolarHBondContact O-N 3.36Å; I51-Y58 HydrophobicContact CD1-CE1 4.19Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.46Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.46Å
52E95.1Very high97Very high124 Ų12460.7 Ų60.758%0.57931%0.308SS*.THydrogen-bonded Turntrans-64.3-20.7-178-62.4-179.1-171.700113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.74Å; P46-E52 HydrophobicContact CG-CG 3.93Å; P49-E52 WeakPolarHBondContact O-CB 3.45Å; P49-E52 PolarHBondContact O-N 3.1Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 2.88Å
53Q94.3Very high97.1Very high122 Ų12256.8 Ų56.857%0.5729%0.29SS*.THydrogen-bonded Turntrans-70.4-13.3174.974.2-171.132.400114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.36Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.37Å; Q53-N173 PolarHBondContact NE2-OD1 3.19Å
54E96.4Very high97.1Very high13 Ų1358.7 Ų58.76%0.06130%0.298CS..SBendtrans-65.8138.2174.5-71.2-6415300111.3I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.3Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 PolarHBondContact O-N 3.36Å; E52-E54 PolarHBondContact O-N 2.88Å; E54-Y58 HydrophobicContact CB-CD1 3.38Å; E54-Y58 HydrophobicContact CB-CE1 3.98Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 3.83Å; E54-Y58 HydrophobicContact CG-CE1 4.03Å; E54-Y58 HydrophobicContact CG-CG 4.08Å; E54-W59 HydrophobicContact CB-CZ2 4.45Å; E54-W59 PolarHBondContact O-NE1 2.87Å; E54-R169 IonicContact OE1-CZ 3.47Å; E54-R169 VanDerWaalsContact OE1-CZ 3.23Å; E54-R169 IonicContact OE1-NE 2.91Å; E54-R169 PolarHBondContact OE1-NE 3.48Å; E54-R169 IonicContact OE1-NH2 3.13Å; E54-R169 PolarHBondContact OE1-NH2 2.94Å; E54-R169 IonicContact OE2-CZ 3.35Å; E54-R169 IonicContact OE2-NE 3.5Å; E54-R169 IonicContact OE2-NH2 2.79Å; E54-R169 PolarHBondContact OE2-NH2 3.46Å; E54-N173 PolarHBondContact OE1-ND2 2.96Å
55G96.4Very high97.1Very high34 Ų3463.2 Ų63.235%0.35132%0.317SS..  trans-72.9169.2-175.400000114.2E57 Y58 W59G55-E57 PolarHBondContact O-N 3.41Å; G55-Y58 WeakPolarHBondContact O-CB 3.41Å; G55-Y58 PolarHBondContact O-N 3.08Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.23Å
56P96.9Very high97.1Very high99 Ų9960.7 Ų60.764%0.64331%0.305SS*.Hα-helixtrans-58.5-33.6-178.323.2-33.8000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 3.41Å; P56-D60 WeakPolarHBondContact O-CB 3.15Å; P56-D60 PolarHBondContact O-N 3Å
57E97.8Very high97.1Very high170 Ų17062.8 Ų62.879%0.79431%0.31SS*.Hα-helixtrans-61.8-37.4177.8-65.4-179.4177.100112.8G55 G61G55-E57 PolarHBondContact O-N 3.41Å; E57-G61 PolarHBondContact O-N 2.84Å
58Y97.6Very high97.1Very high19 Ų1960.6 Ų60.68%0.07531%0.314CS..Hα-helixtrans-63.1-52.6174.2168.4-98.1000110.2I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.19Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.38Å; E54-Y58 HydrophobicContact CB-CE1 3.98Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 3.83Å; E54-Y58 HydrophobicContact CG-CE1 4.03Å; E54-Y58 HydrophobicContact CG-CG 4.08Å; G55-Y58 WeakPolarHBondContact O-CB 3.41Å; G55-Y58 PolarHBondContact O-N 3.08Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 3.17Å; Y58-D60 PolarHBondContact O-N 3.43Å; Y58-G61 PolarHBondContact O-N 3.03Å; Y58-G61 VanDerWaalsContact O-N 3.13Å; Y58-E62 HydrophobicContact CD1-CG 4.47Å; Y58-E62 HydrophobicContact CD2-CG 4.03Å; Y58-E62 HydrophobicContact CE1-CG 4.08Å; Y58-E62 HydrophobicContact CE2-CG 3.56Å; Y58-E62 HydrophobicContact CG-CG 4.46Å; Y58-E62 WeakPolarHBondContact O-CG 3.45Å; Y58-E62 PolarHBondContact O-N 3.14Å; Y58-W166 AromaticContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CZ2 4.46Å; Y58-W166 AromaticContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CE3 4.45Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; Y58-Y170 HydrophobicContact CE2-CE1 4.42Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 3.05Å
59W98.3Very high97.2Very high36 Ų3662.8 Ų62.814%0.13632%0.323CS..Hα-helixtrans-62.9-39.8-177.8-66.5113.1000113.1V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.94Å; M44-W59 HydrophobicContact CB-CE3 4.31Å; M44-W59 HydrophobicContact CG-CE3 4.25Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.96Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; E54-W59 HydrophobicContact CB-CZ2 4.45Å; E54-W59 PolarHBondContact O-NE1 2.87Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.23Å; P56-W59 PolarHBondContact O-N 3.41Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.73Å; W59-T63 PolarHBondContact O-OG1 2.91Å
60D98.2Very high97.3Very high61 Ų6158.8 Ų58.833%0.32630%0.298SS..Hα-helixtrans-69.9-35.3175.4-77-19.3000112R43 P56 Y58 R64R43-D60 IonicContact CZ-OD1 3.22Å; R43-D60 IonicContact NE-OD1 2.72Å; R43-D60 IonicContact NH2-OD1 3.11Å; R43-D60 PolarHBondContact NH2-OD1 2.83Å; P56-D60 WeakPolarHBondContact O-CB 3.15Å; P56-D60 PolarHBondContact O-N 3Å; Y58-D60 PolarHBondContact O-N 3.43Å; D60-R64 WeakPolarHBondContact O-CB 3.2Å; D60-R64 WeakPolarHBondContact O-CG 3.45Å; D60-R64 PolarHBondContact O-N 3.12Å; D60-R64 PolarHBondContact O-NE 2.83Å; D60-R64 VanDerWaalsContact O-NE 3.16Å
61G98.3Very high97.4Very high15 Ų1562.6 Ų62.616%0.15532%0.316CS..Hα-helixtrans-64-52.4173.100000112.2E57 Y58 T63 R64 K65E57-G61 PolarHBondContact O-N 2.84Å; Y58-G61 PolarHBondContact O-N 3.03Å; Y58-G61 VanDerWaalsContact O-N 3.13Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 3.13Å; G61-R64 PolarHBondContact O-N 2.94Å; G61-K65 WeakPolarHBondContact O-CG 3.04Å; G61-K65 PolarHBondContact O-N 3.24Å
62E98.1Very high97.4Very high17 Ų1765.6 Ų65.68%0.07934%0.335CS..Hα-helixtrans-63.7-39.3178.7-68.9-53.3110.300111.7M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.1Å; M44-E62 HydrophobicContact CG-CB 4.09Å; Y58-E62 HydrophobicContact CD1-CG 4.47Å; Y58-E62 HydrophobicContact CD2-CG 4.03Å; Y58-E62 HydrophobicContact CE1-CG 4.08Å; Y58-E62 HydrophobicContact CE2-CG 3.56Å; Y58-E62 HydrophobicContact CG-CG 4.46Å; Y58-E62 WeakPolarHBondContact O-CG 3.45Å; Y58-E62 PolarHBondContact O-N 3.14Å; E62-R64 PolarHBondContact O-N 2.82Å; E62-K65 PolarHBondContact O-N 2.84Å; E62-K65 WeakPolarHBondContact OE1-CD 2.96Å; E62-K65 IonicContact OE1-NZ 3.71Å; E62-K65 PolarHBondContact OE1-NZ 3.02Å; E62-V66 WeakPolarHBondContact O-CB 3.24Å; E62-V66 WeakPolarHBondContact O-CG1 3.14Å; E62-V66 PolarHBondContact O-N 2.84Å
63T98.5Very high97.6Very high9 Ų959.7 Ų59.76%0.05531%0.307CS..Hα-helixtrans-60.9-42.3173.7-63.90000111.9R43 M44 W59 G61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.43Å; R43-T63 HydrophobicContact CG-CG2 4.14Å; M44-T63 PolarHBondContact N-OG1 3.5Å; W59-T63 WeakPolarHBondContact O-CB 3.46Å; W59-T63 PolarHBondContact O-N 2.73Å; W59-T63 PolarHBondContact O-OG1 2.91Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 3.13Å; T63-V66 WeakPolarHBondContact O-CG1 3.33Å; T63-K67 HydrophobicContact CG2-CD 4.31Å; T63-K67 WeakPolarHBondContact O-CB 3.18Å; T63-K67 WeakPolarHBondContact O-CG 3.46Å; T63-K67 PolarHBondContact O-N 3.4Å; T63-K67 VanDerWaalsContact O-N 3.15Å
64R98.4Very high97.7Very high171 Ų17158.9 Ų58.965%0.64530%0.299SS*.Hα-helixtrans-65.4-45.6176.6-82.6179.5-81.1136.6-8.7111.8D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.2Å; D60-R64 WeakPolarHBondContact O-CG 3.45Å; D60-R64 PolarHBondContact O-N 3.12Å; D60-R64 PolarHBondContact O-NE 2.83Å; D60-R64 VanDerWaalsContact O-NE 3.16Å; G61-R64 PolarHBondContact O-N 2.94Å; E62-R64 PolarHBondContact O-N 2.82Å; R64-K67 PolarHBondContact O-N 2.67Å; R64-A68 PolarHBondContact O-N 3.16Å
65K97.6Very high97.7Very high108 Ų10862.4 Ų62.447%0.4732%0.321SS..Hα-helixtrans-60.3-47.4178.4-69.3174.3-167.1164.80111.7G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CG 3.04Å; G61-K65 PolarHBondContact O-N 3.24Å; E62-K65 PolarHBondContact O-N 2.84Å; E62-K65 WeakPolarHBondContact OE1-CD 2.96Å; E62-K65 IonicContact OE1-NZ 3.71Å; E62-K65 PolarHBondContact OE1-NZ 3.02Å; K65-K67 VanDerWaalsContact C-N 3.33Å; K65-K67 PolarHBondContact O-N 3.17Å; K65-A68 WeakPolarHBondContact O-CB 3.23Å; K65-A68 PolarHBondContact O-N 3.18Å; K65-H69 PolarHBondContact O-CD2 2.9Å; K65-H69 VanDerWaalsContact O-CD2 3.26Å; K65-H69 PolarHBondContact O-N 2.74Å
66V98Very high97.8Very high3 Ų362.7 Ų62.72%0.01831%0.314CS..Hα-helixtrans-67.1-34.1-177.876.20000112.2F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CG2 3.65Å; F21-V66 HydrophobicContact CZ-CG2 4.43Å; A23-V66 HydrophobicContact CB-CG2 3.55Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.81Å; F35-V66 HydrophobicContact CD1-CG1 4.31Å; F35-V66 HydrophobicContact CD1-CG2 3.91Å; F35-V66 HydrophobicContact CD2-CG1 3.4Å; F35-V66 HydrophobicContact CD2-CG2 4.36Å; F35-V66 HydrophobicContact CE2-CG1 3.8Å; F35-V66 HydrophobicContact CG-CB 4.42Å; F35-V66 HydrophobicContact CG-CG1 3.69Å; F35-V66 HydrophobicContact CG-CG2 3.77Å; F35-V66 HydrophobicContact CZ-CG1 4.43Å; M44-V66 HydrophobicContact CE-CB 3.81Å; M44-V66 HydrophobicContact CE-CG1 4.06Å; M44-V66 HydrophobicContact CE-CG2 3.92Å; E62-V66 WeakPolarHBondContact O-CB 3.24Å; E62-V66 WeakPolarHBondContact O-CG1 3.14Å; E62-V66 PolarHBondContact O-N 2.84Å; T63-V66 WeakPolarHBondContact O-CG1 3.33Å; V66-H69 PolarHBondContact O-N 3.13Å; V66-S70 PolarHBondContact O-N 3.25Å
67K98.1Very high97.8Very high88 Ų8858.3 Ų58.338%0.38329%0.286SS..Hα-helixtrans-65.8-40.1171.7-75-176.6179.3-174.60112.4F35 Q42 T63 R64 K65 H69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.28Å; Q42-K67 WeakPolarHBondContact O-CE 3.34Å; Q42-K67 PolarHBondContact O-NZ 3.28Å; T63-K67 HydrophobicContact CG2-CD 4.31Å; T63-K67 WeakPolarHBondContact O-CB 3.18Å; T63-K67 WeakPolarHBondContact O-CG 3.46Å; T63-K67 PolarHBondContact O-N 3.4Å; T63-K67 VanDerWaalsContact O-N 3.15Å; R64-K67 PolarHBondContact O-N 2.67Å; K65-K67 VanDerWaalsContact C-N 3.33Å; K65-K67 PolarHBondContact O-N 3.17Å; K67-H69 VanDerWaalsContact C-N 3.33Å; K67-S70 WeakPolarHBondContact O-CB 3.25Å; K67-S70 PolarHBondContact O-N 3.41Å; K67-Q71 PolarHBondContact O-N 3.39Å; K67-Q71 VanDerWaalsContact O-N 3.13Å
68A98.1Very high97.7Very high57 Ų5752 Ų5247%0.47127%0.267SS..Hα-helixtrans-63.3-39.6173.800000111.9R64 K65 Q71 T72R64-A68 PolarHBondContact O-N 3.16Å; K65-A68 WeakPolarHBondContact O-CB 3.23Å; K65-A68 PolarHBondContact O-N 3.18Å; A68-Q71 PolarHBondContact O-N 3.09Å; A68-T72 PolarHBondContact O-N 3.19Å; A68-T72 PolarHBondContact O-OG1 3.47Å
69H97.7Very high97.7Very high52 Ų5253.7 Ų53.724%0.24128%0.279CS..Hα-helixtrans-66.3-38174.1-75.2-53.4000113.1F8 F21 K65 V66 K67 Q71 T72 H73 R96F8-H69 HydrophobicContact CD2-CB 4.04Å; F8-H69 HydrophobicContact CE2-CB 3.8Å; F8-H69 AromaticContact CE2-CD2 3.49Å; F8-H69 VanDerWaalsContact CE2-CD2 3.49Å; F8-H69 WeakPolarHBondContact CE2-CD2 3.17Å; F8-H69 AromaticContact CE2-CG 3.57Å; F21-H69 HydrophobicContact CZ-CB 4.14Å; K65-H69 PolarHBondContact O-CD2 2.9Å; K65-H69 VanDerWaalsContact O-CD2 3.26Å; K65-H69 PolarHBondContact O-N 2.74Å; V66-H69 PolarHBondContact O-N 3.13Å; K67-H69 VanDerWaalsContact C-N 3.33Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 2.76Å; H69-T72 WeakPolarHBondContact O-CB 3.47Å; H69-T72 PolarHBondContact O-N 2.6Å; H69-H73 PolarHBondContact O-CD2 3.45Å; H69-H73 PolarHBondContact O-N 3.16Å; H69-R96 PolarHBondContact CE1-NH1 2.95Å; H69-R96 PolarHBondContact ND1-NH1 3.16Å
70S97.6Very high97.7Very high19 Ų1952.4 Ų52.413%0.13327%0.274CS..Hα-helixtrans-58.4-43.6172.9173.40000111.9V66 K67 H73 R74V66-S70 PolarHBondContact O-N 3.25Å; K67-S70 WeakPolarHBondContact O-CB 3.25Å; K67-S70 PolarHBondContact O-N 3.41Å; S70-H73 PolarHBondContact O-N 3.35Å; S70-R74 PolarHBondContact O-N 2.89Å
71Q97.6Very high97.6Very high98 Ų9853 Ų5346%0.45827%0.272SS..Hα-helixtrans-66.2-38.8175.2-65.7-55.1-4400112.7K67 A68 H69 R74 V75K67-Q71 PolarHBondContact O-N 3.39Å; K67-Q71 VanDerWaalsContact O-N 3.13Å; A68-Q71 PolarHBondContact O-N 3.09Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 2.76Å; Q71-R74 WeakPolarHBondContact O-CB 3.34Å; Q71-R74 PolarHBondContact O-N 2.82Å; Q71-V75 PolarHBondContact O-N 3.12Å
72T97.4Very high97.6Very high63 Ų6354.3 Ų54.339%0.38729%0.286SS..Hα-helixtrans-60.8-49.8174.7-54.40000110.6A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.19Å; A68-T72 PolarHBondContact O-OG1 3.47Å; H69-T72 WeakPolarHBondContact O-CB 3.47Å; H69-T72 PolarHBondContact O-N 2.6Å; T72-R74 PolarHBondContact O-N 2.86Å; T72-V75 WeakPolarHBondContact O-CB 3.42Å; T72-V75 PolarHBondContact O-N 3.14Å; T72-D76 VanDerWaalsContact O-CG 3.28Å; T72-D76 PolarHBondContact O-N 2.83Å
73H97.6Very high97.6Very high0 Ų057.9 Ų57.90%030%0.299CS..Hα-helixtrans-63.3-30.2178.9-82.9-139.5000113F21 H69 S70 D76 L77F21-H73 HydrophobicContact CD2-CB 4.04Å; F21-H73 HydrophobicContact CE2-CB 4.04Å; F21-H73 AromaticContact CE2-CG 3.68Å; F21-H73 AromaticContact CE2-ND1 3.58Å; H69-H73 PolarHBondContact O-CD2 3.45Å; H69-H73 PolarHBondContact O-N 3.16Å; S70-H73 PolarHBondContact O-N 3.35Å; H73-D76 PolarHBondContact O-N 2.79Å; H73-L77 WeakPolarHBondContact O-CG 3.02Å; H73-L77 PolarHBondContact O-N 3.07Å
74R97.1Very high97.5Very high105 Ų10560.5 Ų60.540%0.39631%0.308SS..Hα-helixtrans-62.3-45172-178.5178.575.9130.17.6111.5E18 P19 S70 Q71 T72 G78E18-R74 IonicContact OE1-CZ 3.14Å; E18-R74 IonicContact OE1-NH1 3.23Å; E18-R74 PolarHBondContact OE1-NH1 3.37Å; E18-R74 WeakPolarHBondContact OE2-CD 3.4Å; E18-R74 IonicContact OE2-NE 3.62Å; E18-R74 IonicContact OE2-NH1 3.3Å; P19-R74 HydrophobicContact CG-CG 4.19Å; S70-R74 PolarHBondContact O-N 2.89Å; Q71-R74 WeakPolarHBondContact O-CB 3.34Å; Q71-R74 PolarHBondContact O-N 2.82Å; T72-R74 PolarHBondContact O-N 2.86Å; R74-G78 PolarHBondContact O-N 2.04Å
75V97.3Very high97.4Very high87 Ų8759.7 Ų59.753%0.52732%0.317SS..Hα-helixtrans-67.1-39.3175.8176.50000110.9Q71 T72 L77 G78 T79Q71-V75 PolarHBondContact O-N 3.12Å; T72-V75 WeakPolarHBondContact O-CB 3.42Å; T72-V75 PolarHBondContact O-N 3.14Å; V75-L77 PolarHBondContact O-N 3.37Å; V75-G78 PolarHBondContact O-N 3.02Å; V75-T79 PolarHBondContact O-N 3.45Å; V75-T79 PolarHBondContact O-OG1 3.38Å
76D97.6Very high97.4Very high39 Ų3957.4 Ų57.421%0.20931%0.308CS..Hα-helixtrans-61.4-43.4177.8-65.1-23.3000111.2T72 H73 G78 T79 L80 V94T72-D76 VanDerWaalsContact O-CG 3.28Å; T72-D76 PolarHBondContact O-N 2.83Å; H73-D76 PolarHBondContact O-N 2.79Å; D76-G78 VanDerWaalsContact C-N 3.31Å; D76-G78 PolarHBondContact O-N 2.83Å; D76-T79 PolarHBondContact O-N 2.72Å; D76-L80 HydrophobicContact CB-CD1 4.45Å; D76-L80 WeakPolarHBondContact O-CB 3.05Å; D76-L80 VanDerWaalsContact O-CG 3.23Å; D76-L80 WeakPolarHBondContact O-CG 3.44Å; D76-L80 PolarHBondContact O-N 2.69Å; D76-V94 HydrophobicContact CB-CG1 4.49Å
77L97.8Very high97.1Very high8 Ų861 Ų614%0.04233%0.333CS..Hα-helixtrans-55.4-44.3175.5-81.8165.2000112.4S10 P19 H73 V75 R81 H92 V94 Y117S10-L77 VanDerWaalsContact OG-CD1 3.29Å; S10-L77 WeakPolarHBondContact OG-CD1 2.97Å; P19-L77 HydrophobicContact CB-CD1 3.6Å; P19-L77 HydrophobicContact CG-CD1 3.63Å; H73-L77 WeakPolarHBondContact O-CG 3.02Å; H73-L77 PolarHBondContact O-N 3.07Å; V75-L77 PolarHBondContact O-N 3.37Å; L77-R81 VanDerWaalsContact O-CB 3.27Å; L77-R81 WeakPolarHBondContact O-CB 3.45Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.07Å; L77-H92 WeakPolarHBondContact CD2-O 3.49Å; L77-V94 HydrophobicContact CD2-CB 4.32Å; L77-V94 HydrophobicContact CD2-CG2 3.64Å; L77-V94 HydrophobicContact CG-CB 4.4Å; L77-V94 HydrophobicContact CG-CG2 3.84Å; L77-Y117 HydrophobicContact CD2-CE2 4.43Å
78G95.9Very high96.7Very high38 Ų3863.3 Ų63.339%0.39235%0.345SS..Hα-helixtrans-69.4-40.9177.800000112.8R74 V75 D76 G82R74-G78 PolarHBondContact O-N 2.04Å; V75-G78 PolarHBondContact O-N 3.02Å; D76-G78 VanDerWaalsContact C-N 3.31Å; D76-G78 PolarHBondContact O-N 2.83Å; G78-G82 PolarHBondContact O-N 3.12Å
79T97.4Very high96.4Very high54 Ų5464.7 Ų64.733%0.33136%0.357SS..Hα-helixtrans-64.2-49.1178.9-57.50000111.4V75 D76 G82 Y83V75-T79 PolarHBondContact O-N 3.45Å; V75-T79 PolarHBondContact O-OG1 3.38Å; D76-T79 PolarHBondContact O-N 2.72Å; T79-G82 WeakPolarHBondContact O-CA 3.48Å; T79-G82 PolarHBondContact O-N 2.84Å; T79-G82 VanDerWaalsContact O-N 3.14Å; T79-Y83 HydrophobicContact CG2-CD1 4.45Å; T79-Y83 HydrophobicContact CG2-CD2 4.32Å; T79-Y83 HydrophobicContact CG2-CE1 3.99Å; T79-Y83 HydrophobicContact CG2-CE2 3.84Å; T79-Y83 PolarHBondContact O-N 2.82Å
80L97.8Very high96.1Very high8 Ų863.3 Ų63.34%0.04236%0.356CS..Hα-helixtrans-64.7-44.9-179.1-68.6168000111D76 G82 Y83 Y84 V94 Y117 Y122D76-L80 HydrophobicContact CB-CD1 4.45Å; D76-L80 WeakPolarHBondContact O-CB 3.05Å; D76-L80 VanDerWaalsContact O-CG 3.23Å; D76-L80 WeakPolarHBondContact O-CG 3.44Å; D76-L80 PolarHBondContact O-N 2.69Å; L80-G82 PolarHBondContact O-N 2.84Å; L80-G82 VanDerWaalsContact O-N 3.16Å; L80-Y83 PolarHBondContact O-N 2.88Å; L80-Y84 HydrophobicContact CD2-CE2 4.35Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.3Å; L80-Y84 PolarHBondContact O-N 2.88Å; L80-V94 HydrophobicContact CD1-CG2 3.45Å; L80-V94 VanDerWaalsContact CD1-CG2 3.45Å; L80-Y117 HydrophobicContact CB-CD1 4.24Å; L80-Y117 HydrophobicContact CB-CD2 4.05Å; L80-Y117 HydrophobicContact CB-CE1 3.95Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.27Å; L80-Y117 HydrophobicContact CD1-CD2 3.64Å; L80-Y117 HydrophobicContact CD1-CE2 4.06Å; L80-Y117 HydrophobicContact CD1-CG 4.01Å; L80-Y117 HydrophobicContact CG-CD2 4.43Å; L80-Y122 HydrophobicContact CD2-CD1 4.12Å; L80-Y122 HydrophobicContact CD2-CD2 3.99Å; L80-Y122 HydrophobicContact CD2-CE1 3.57Å; L80-Y122 HydrophobicContact CD2-CE2 3.36Å; L80-Y122 HydrophobicContact CD2-CG 4.32Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.31Å
81R96.7Very high96.1Very high73 Ų7365.8 Ų65.828%0.27537%0.374SS..Hα-helixtrans-51.6-42173-173.2-173.369.3172.310.8111.7L77 N85 Q86 E88 Y117L77-R81 VanDerWaalsContact O-CB 3.27Å; L77-R81 WeakPolarHBondContact O-CB 3.45Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.13Å; R81-N85 PolarHBondContact O-N 2.97Å; R81-N85 VanDerWaalsContact O-N 3.16Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 3.22Å; R81-E88 IonicContact CZ-OE1 3.99Å; R81-E88 IonicContact NH1-OE1 3.92Å; R81-E88 PolarHBondContact NH1-OE1 2.92Å; R81-E88 IonicContact NH2-OE1 2.94Å; R81-E88 PolarHBondContact NH2-OE1 2.84Å; R81-Y117 PolarHBondContact N-OH 3.4Å
82G96.8Very high96.1Very high43 Ų4361.8 Ų61.844%0.44336%0.355SS..Hα-helixtrans-65.1-47.7174.600000113.3G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.12Å; T79-G82 WeakPolarHBondContact O-CA 3.48Å; T79-G82 PolarHBondContact O-N 2.84Å; T79-G82 VanDerWaalsContact O-N 3.14Å; L80-G82 PolarHBondContact O-N 2.84Å; L80-G82 VanDerWaalsContact O-N 3.16Å; G82-Y84 PolarHBondContact O-N 3.47Å; G82-N85 PolarHBondContact O-N 3.4Å; G82-N85 PolarHBondContact O-OD1 3.02Å
83Y97.8Very high96.2Very high92 Ų9260.5 Ų60.536%0.36135%0.347SS..Hα-helixtrans-60.6-34178.7-70.9-5000113.2T79 L80 A138 P141T79-Y83 HydrophobicContact CG2-CD1 4.45Å; T79-Y83 HydrophobicContact CG2-CD2 4.32Å; T79-Y83 HydrophobicContact CG2-CE1 3.99Å; T79-Y83 HydrophobicContact CG2-CE2 3.84Å; T79-Y83 PolarHBondContact O-N 2.82Å; L80-Y83 PolarHBondContact O-N 2.88Å; Y83-A138 WeakPolarHBondContact CD2-O 3.44Å; Y83-P141 HydrophobicContact CE2-CB 3.93Å; Y83-P141 HydrophobicContact CE2-CG 4.41Å
84Y97.5Very high96.2Very high65 Ų6560.5 Ų60.526%0.25535%0.347SS..THydrogen-bonded Turntrans-90.73.4176.9-71.3-82.7000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.35Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.3Å; L80-Y84 PolarHBondContact O-N 2.88Å; G82-Y84 PolarHBondContact O-N 3.47Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.45Å; Y84-Y117 HydrophobicContact CE2-CD1 3.45Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.45Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.23Å; Y84-Y122 HydrophobicContact CE2-CD2 4.3Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.37Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.26Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.4Å; Y84-D136 PolarHBondContact OH-OD1 3Å; Y84-D136 PolarHBondContact OH-OD2 3.05Å; Y84-A138 HydrophobicContact CD1-CB 3.92Å; Y84-A138 HydrophobicContact CD2-CB 4.17Å; Y84-A138 HydrophobicContact CE1-CB 3.52Å; Y84-A138 HydrophobicContact CE2-CB 3.77Å; Y84-A138 HydrophobicContact CG-CB 4.24Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å
85N96.4Very high96.3Very high153 Ų15359.1 Ų59.182%0.81835%0.345SS*.THydrogen-bonded Turntrans51.639.8-177.1-59.9-55.7000113.5R81 G82R81-N85 PolarHBondContact O-N 2.97Å; R81-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-N 3.4Å; G82-N85 PolarHBondContact O-OD1 3.02Å
86Q96.3Very high96.3Very high60 Ų6056.1 Ų56.128%0.2832%0.324SS..  trans-88.7151.1-176.2-70.5167.6-33.200112.2R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 3.22Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Q86-H92 PolarHBondContact NE2-CE1 3Å; Q86-H92 PolarHBondContact OE1-CE1 2.91Å; Q86-H92 PolarHBondContact OE1-ND1 2.92Å; Q86-Y117 PolarHBondContact OE1-OH 3.24Å; Q86-D118 PolarHBondContact NE2-OD2 3.19Å
87S93.8Very high96.4Very high80 Ų8055.6 Ų55.656%0.55932%0.321SS*.  trans-71.4155.9-179.874.80000113A89 G90S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 2.87Å; S87-G90 PolarHBondContact O-N 2.8Å
88E89.7Confident96.4Very high135 Ų13556.1 Ų56.163%0.63132%0.323SS*.THydrogen-bonded Turntrans-70.2-21177.6-52.9-151.2122.400114.6P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.2Å; R81-E88 IonicContact CZ-OE1 3.99Å; R81-E88 IonicContact NH1-OE1 3.92Å; R81-E88 PolarHBondContact NH1-OE1 2.92Å; R81-E88 IonicContact NH2-OE1 2.94Å; R81-E88 PolarHBondContact NH2-OE1 2.84Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.41Å
89A90.6Very high96.6Very high87 Ų8754.3 Ų54.372%0.71930%0.304SS*.THydrogen-bonded Turntrans-75.8-15.4-179.300000113.1S87S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 2.87Å
90G92.1Very high96.6Very high22 Ų2251.8 Ų51.823%0.22729%0.288CS..SBendtrans-76.4135-18000000112.7P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.28Å; S87-G90 PolarHBondContact O-N 2.8Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.41Å; G90-H92 PolarHBondContact O-CD2 3.33Å
91S96.6Very high96.6Very high71 Ų7152.7 Ų52.750%0.49729%0.293SS..  trans-84.5132.7165.6-1780000108.9S12S12-S91 PolarHBondContact O-OG 3.4Å
92H98.1Very high96.7Very high15 Ų1549.2 Ų49.27%0.06928%0.28CS..  trans-131.2151.8-174-63.5-71.5000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.45Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 3.15Å; S12-H92 PolarHBondContact OG-O 3.23Å; L77-H92 HydrophobicContact CD2-CB 4.07Å; L77-H92 WeakPolarHBondContact CD2-O 3.49Å; Q86-H92 PolarHBondContact NE2-CE1 3Å; Q86-H92 PolarHBondContact OE1-CE1 2.91Å; Q86-H92 PolarHBondContact OE1-ND1 2.92Å; G90-H92 PolarHBondContact O-CD2 3.33Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.16Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 PolarHBondContact ND1-OH 3.35Å; H92-D118 WeakPolarHBondContact CA-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 3.85Å; H92-D118 IonicContact CG-OD1 2.74Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 3.77Å; H92-D118 IonicContact ND1-OD2 3.61Å; H92-D118 PolarHBondContact ND1-OD2 2.84Å
93T98.5Very high96.7Very high35 Ų3547.4 Ų47.422%0.21526%0.262CS..EExtended strand (participates in β ladder)trans-124.7126.5-177.3-56.20000110.9T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.86Å; S10-T93 CarbonylContact O-C 3.51Å; S10-T93 VanDerWaalsContact O-CA 3.31Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; V11-T93 HydrophobicContact CG2-CG2 4.08Å; T93-Q95 HydrophobicContact CG2-CG 3.87Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.18Å; T93-Y117 VanDerWaalsContact O-CD2 3.26Å; T93-Y117 WeakPolarHBondContact O-CD2 3.22Å; T93-D118 PolarHBondContact N-OD1 3.33Å; T93-D118 PolarHBondContact O-N 3.45Å
94V98.6Very high96.4Very high0 Ų048.1 Ų48.10%028%0.28CS..EExtended strand (participates in β ladder)trans-107.6127.1168.3173.80000108.6T9 S10 D76 L77 L80 Y115 Y117T9-V94 WeakPolarHBondContact CA-O 3.37Å; S10-V94 PolarHBondContact N-O 3.46Å; S10-V94 PolarHBondContact O-N 3.34Å; D76-V94 HydrophobicContact CB-CG1 4.49Å; L77-V94 HydrophobicContact CD2-CB 4.32Å; L77-V94 HydrophobicContact CD2-CG2 3.64Å; L77-V94 HydrophobicContact CG-CB 4.4Å; L77-V94 HydrophobicContact CG-CG2 3.84Å; L80-V94 HydrophobicContact CD1-CG2 3.45Å; L80-V94 VanDerWaalsContact CD1-CG2 3.45Å; V94-Y115 HydrophobicContact CG1-CD1 4.06Å; V94-Y115 HydrophobicContact CG1-CE1 4.28Å; V94-Y117 HydrophobicContact CG2-CD2 3.63Å; V94-Y117 HydrophobicContact CG2-CE2 3.91Å
95Q98.7Very high96.2Very high77 Ų7749 Ų4936%0.3629%0.289SS..EExtended strand (participates in β ladder)trans-119.7142.5174.6-57.7-177.1-79.400110.1F8 T9 T93 Y115 A116F8-Q95 CarbonylContact O-C 3.6Å; F8-Q95 VanDerWaalsContact O-CA 3.25Å; F8-Q95 WeakPolarHBondContact O-CA 3.49Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å; T9-Q95 PolarHBondContact OG1-NE2 3.45Å; T93-Q95 HydrophobicContact CG2-CG 3.87Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 VanDerWaalsContact O-CA 3.26Å; Q95-Y115 WeakPolarHBondContact O-CA 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 2.85Å; Q95-A116 PolarHBondContact O-N 3.18Å
96R98.6Very high95.9Very high23 Ų2345.8 Ų45.89%0.08727%0.266CS..EExtended strand (participates in β ladder)trans-129132.5172.1-178.8-170.3-174.1-156-0.8108.8F7 F8 H69 Y98 H113 Q114 Y115F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.48Å; F8-R96 HydrophobicContact CB-CB 4.36Å; F8-R96 PolarHBondContact N-O 3.2Å; F8-R96 PolarHBondContact O-N 2.72Å; H69-R96 PolarHBondContact CE1-NH1 2.95Å; H69-R96 PolarHBondContact ND1-NH1 3.16Å; R96-Y98 HydrophobicContact CG-CD1 4.31Å; R96-H113 PolarHBondContact NE-NE2 3.06Å; R96-H113 VanDerWaalsContact NE-NE2 3.15Å; R96-H113 PolarHBondContact NH2-CD2 2.83Å; R96-H113 VanDerWaalsContact NH2-CD2 3.3Å; R96-H113 PolarHBondContact NH2-NE2 3.22Å; R96-Q114 CarbonylContact C-O 3.44Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; R96-Y115 HydrophobicContact CB-CD1 4.23Å; R96-Y115 HydrophobicContact CB-CD2 4.39Å; R96-Y115 HydrophobicContact CB-CE1 4.05Å; R96-Y115 HydrophobicContact CB-CE2 4.16Å; R96-Y115 HydrophobicContact CB-CG 4.43Å; R96-Y115 WeakPolarHBondContact CD-OH 3.34Å; R96-Y115 HydrophobicContact CG-CD2 3.95Å; R96-Y115 HydrophobicContact CG-CE1 4.29Å; R96-Y115 HydrophobicContact CG-CE2 3.52Å; R96-Y115 HydrophobicContact CG-CG 4.47Å
97M98.6Very high95.9Very high29 Ų2951.2 Ų51.214%0.14328%0.284CS..EExtended strand (participates in β ladder)trans-119.4131167.8-175.4-80.8-71.900109Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.38Å; F7-M97 HydrophobicContact CD1-CB 3.9Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 4.04Å; F7-M97 HydrophobicContact CE1-CG 3.31Å; F7-M97 HydrophobicContact CG-CG 4.37Å; F7-M97 HydrophobicContact CZ-CG 3.88Å; M97-Y112 HydrophobicContact CE-CD1 4.23Å; M97-Y112 HydrophobicContact CE-CG 4.26Å; M97-Y112 HydrophobicContact SD-CG 4.44Å; M97-H113 CarbonylContact O-C 3.58Å; M97-H113 WeakPolarHBondContact O-CA 3.26Å; M97-Q114 HydrophobicContact CE-CG 4.41Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 2.82Å
98Y98.6Very high96.1Very high19 Ų1950.2 Ų50.28%0.07527%0.27CS..EExtended strand (participates in β ladder)trans-146.3155.8171.870.7-82.3000111Y6 F8 R96 Y112 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.5Å; Y6-Y98 HydrophobicContact CD2-CD2 4.38Å; Y6-Y98 AromaticContact CD2-CE2 3.65Å; Y6-Y98 HydrophobicContact CD2-CE2 3.65Å; Y6-Y98 AromaticContact CD2-CZ 3.75Å; Y6-Y98 HydrophobicContact CE2-CE2 4.38Å; Y6-Y98 HydrophobicContact CG-CE1 4.25Å; Y6-Y98 HydrophobicContact CG-CE2 4.14Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.69Å; Y6-Y98 PolarHBondContact O-N 2.72Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å; F8-Y98 HydrophobicContact CD2-CE1 4.17Å; F8-Y98 HydrophobicContact CE1-CE1 4.05Å; F8-Y98 AromaticContact CE2-CE1 3.59Å; F8-Y98 HydrophobicContact CE2-CE1 3.59Å; F8-Y98 AromaticContact CZ-CE1 3.54Å; F8-Y98 HydrophobicContact CZ-CE1 3.54Å; F8-Y98 AromaticContact CZ-CZ 3.83Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.46Å; R96-Y98 HydrophobicContact CG-CD1 4.31Å; Y98-Y112 WeakPolarHBondContact CA-O 3.46Å; Y98-Y112 VanDerWaalsContact CB-O 3.32Å; Y98-Y112 WeakPolarHBondContact CB-O 3.18Å; Y98-Y158 AromaticContact CD2-CE1 3.94Å; Y98-Y158 HydrophobicContact CD2-CE1 3.94Å; Y98-Y158 AromaticContact CE2-CE1 3.95Å; Y98-Y158 HydrophobicContact CE2-CE1 3.95Å
99G98.6Very high96.4Very high0 Ų048.9 Ų48.90%027%0.266CS..EExtended strand (participates in β ladder)trans167.9177.2-173.300000113.4M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.34Å; G99-G111 CarbonylContact O-C 3.57Å; G99-Y112 PolarHBondContact N-O 3.41Å; G99-Y112 VanDerWaalsContact N-O 3.12Å; G99-Y112 PolarHBondContact O-N 2.87Å; G99-L159 VanDerWaalsContact O-CD2 3.22Å; G99-L159 WeakPolarHBondContact O-CD2 3.43Å
100C98.7Very high96.8Very high0 Ų048.7 Ų48.70%025%0.247CC..EExtended strand (participates in β ladder)trans-137.1152.6177.158.40000111.4S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.47Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.01Å; C100-F108 HydrophobicContact CB-CD2 4.46Å; C100-F108 HydrophobicContact CB-CE2 4.13Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.22Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.39Å; C100-C163 VanDerWaalsContact N-SG 3.37Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å
101D98.4Very high97.1Very high27 Ų2748 Ų4814%0.14424%0.239CC..EExtended strand (participates in β ladder)trans-111.2143.8170.8-60.9-26000109.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; R5-D101 IonicContact CZ-OD1 3.66Å; R5-D101 IonicContact NH1-OD1 3.76Å; R5-D101 PolarHBondContact NH1-OD1 2.87Å; R5-D101 IonicContact NH2-OD1 3.71Å; R5-D101 PolarHBondContact NH2-OD1 2.92Å; R5-D101 IonicContact NH2-OD2 2.69Å; R5-D101 PolarHBondContact NH2-OD2 2.81Å; D101-L109 HydrophobicContact CB-CB 4.3Å; D101-L109 PolarHBondContact O-N 2.82Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 3.48Å; D101-R110 PolarHBondContact O-N 3.29Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.86Å
102V97.8Very high97.2Very high0 Ų046.3 Ų46.30%022%0.222CC..EExtended strand (participates in β ladder)trans-124.5145.9174.1-610000111.7S1 H2 W106 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.42Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.14Å; H2-V102 HydrophobicContact CB-CG2 3.91Å; H2-V102 PolarHBondContact N-O 2.83Å; H2-V102 PolarHBondContact O-N 3.12Å; V102-W106 HydrophobicContact CG2-CE3 4.12Å; V102-W106 HydrophobicContact CG2-CZ3 4.34Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-V164 HydrophobicContact CG1-CB 4.33Å; V102-V164 HydrophobicContact CG1-CG1 3.88Å; V102-V164 HydrophobicContact CG1-CG2 3.93Å; V102-L167 HydrophobicContact CB-CD2 4.43Å; V102-L167 HydrophobicContact CG1-CD2 3.99Å; V102-L167 HydrophobicContact CG2-CD2 3.7Å; V102-L167 HydrophobicContact CG2-CG 4.35Å
103G96.3Very high97.2Very high6 Ų645.9 Ų45.96%0.06222%0.22CC..  trans-71172.5176.900000112.3D105 W106 R107 L109G103-D105 PolarHBondContact O-N 3.44Å; G103-W106 PolarHBondContact O-N 3.16Å; G103-R107 PolarHBondContact N-O 2.79Å; G103-L109 VanDerWaalsContact CA-CD1 3.45Å; G103-L109 VanDerWaalsContact N-CD1 3.35Å; G103-L109 VanDerWaalsContact N-CG 3.35Å
104S92Very high97.2Very high107 Ų10747.6 Ų47.675%0.74823%0.226SC*.THydrogen-bonded Turntrans-62.9-21.4170.549.30000112.8W106S104-W106 VanDerWaalsContact C-N 3.25Å
105D92.3Very high97.2Very high83 Ų8348.6 Ų48.644%0.44423%0.23SC..THydrogen-bonded Turntrans-88.211.1173.368.6-16.2000113G103 R107G103-D105 PolarHBondContact O-N 3.44Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 VanDerWaalsContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.13Å; D105-R107 PolarHBondContact OD1-N 3.44Å; D105-R107 VanDerWaalsContact OD1-N 3.12Å; D105-R107 WeakPolarHBondContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; D105-R107 IonicContact OD2-NE 2.72Å
106W90.7Very high97.2Very high85 Ų8545.8 Ų45.832%0.32222%0.22SC..SBendtrans64.47-177.9-57.7104.3000115.4H2 V102 G103 S104 R168 L171H2-W106 AromaticContact CD2-CH2 3.78Å; H2-W106 AromaticContact CD2-CZ3 3.88Å; V102-W106 HydrophobicContact CG2-CE3 4.12Å; V102-W106 HydrophobicContact CG2-CZ3 4.34Å; G103-W106 PolarHBondContact O-N 3.16Å; S104-W106 VanDerWaalsContact C-N 3.25Å; W106-R168 HydrophobicContact CE3-CG 3.88Å; W106-R168 HydrophobicContact CZ3-CG 4.39Å; W106-R168 PolarHBondContact O-NE 2.94Å; W106-R168 PolarHBondContact O-NH2 3.41Å; W106-L171 HydrophobicContact CH2-CB 4.21Å; W106-L171 HydrophobicContact CH2-CD1 3.78Å; W106-L171 HydrophobicContact CZ3-CB 4.44Å; W106-L171 HydrophobicContact CZ3-CD1 3.43Å; W106-L171 VanDerWaalsContact CZ3-CD1 3.43Å
107R95.8Very high97.2Very high174 Ų17445 Ų4566%0.65722%0.217SC*.  trans-79148.3178.6-64.3-172.5-176.4169.4-2.3110.8V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; G103-R107 PolarHBondContact N-O 2.79Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 VanDerWaalsContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.13Å; D105-R107 PolarHBondContact OD1-N 3.44Å; D105-R107 VanDerWaalsContact OD1-N 3.12Å; D105-R107 WeakPolarHBondContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; D105-R107 IonicContact OD2-NE 2.72Å; R107-L109 PolarHBondContact O-N 2.85Å
108F98Very high97.2Very high60 Ų6046.7 Ų46.726%0.26323%0.226SC..EExtended strand (participates in β ladder)trans-55130.6172.1177-100.4000110.3C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.46Å; C100-F108 HydrophobicContact CB-CE2 4.13Å; F108-R110 VanDerWaalsContact CE2-C 3.44Å; F108-R110 WeakPolarHBondContact CE2-O 3.35Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å; F108-L129 HydrophobicContact CE1-CD1 3.9Å; F108-L129 HydrophobicContact CZ-CD1 3.65Å; F108-L159 WeakPolarHBondContact CD2-O 3.43Å; F108-L159 HydrophobicContact CE2-CB 4.42Å; F108-L159 WeakPolarHBondContact CE2-O 3.36Å; F108-E160 HydrophobicContact CD1-CG 4.03Å; F108-E160 HydrophobicContact CD2-CG 4.42Å; F108-E160 HydrophobicContact CE1-CG 3.89Å; F108-E160 HydrophobicContact CE2-CG 4.29Å; F108-E160 HydrophobicContact CG-CG 4.29Å; F108-E160 HydrophobicContact CZ-CG 4.01Å; F108-V164 HydrophobicContact CB-CG2 4.12Å; F108-V164 HydrophobicContact CD2-CG2 3.81Å; F108-V164 HydrophobicContact CG-CG2 4.46Å
109L97.6Very high97.1Very high106 Ų10648.7 Ų48.756%0.55525%0.252SS*.EExtended strand (participates in β ladder)trans-110.1-47.7175-69.6-179.2000112D101 G103 R107D101-L109 HydrophobicContact CB-CB 4.3Å; D101-L109 PolarHBondContact O-N 2.82Å; G103-L109 VanDerWaalsContact CA-CD1 3.45Å; G103-L109 VanDerWaalsContact N-CD1 3.35Å; G103-L109 VanDerWaalsContact N-CG 3.35Å; R107-L109 PolarHBondContact O-N 2.85Å
110R97.9Very high97.1Very high84 Ų8456.3 Ų56.332%0.31729%0.286SS..EExtended strand (participates in β ladder)trans-156.5145.4-171.5-173.8163.1176.2130.63111.8C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.22Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 3.48Å; D101-R110 PolarHBondContact O-N 3.29Å; F108-R110 VanDerWaalsContact CE2-C 3.44Å; F108-R110 WeakPolarHBondContact CE2-O 3.35Å; R110-Y112 HydrophobicContact CB-CE2 4.27Å; R110-Y112 VanDerWaalsContact CD-CZ 3.5Å; R110-Y112 VanDerWaalsContact CD-OH 3.24Å; R110-Y112 WeakPolarHBondContact CD-OH 3.38Å; R110-Y112 HydrophobicContact CG-CE1 4.12Å; R110-Y112 HydrophobicContact CG-CE2 3.87Å; R110-Y112 VanDerWaalsContact NE-CE1 3.26Å; R110-E127 VanDerWaalsContact CZ-CD 3.4Å; R110-E127 IonicContact CZ-OE1 3.85Å; R110-E127 IonicContact NH1-OE1 3.99Å; R110-E127 PolarHBondContact NH1-OE1 3.26Å; R110-E127 IonicContact NH1-OE2 2.83Å; R110-E127 PolarHBondContact NH1-OE2 3.42Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.31Å; R110-E127 IonicContact NH2-OE1 3.62Å; R110-E127 PolarHBondContact NH2-OE1 3.32Å
111G98.4Very high97.1Very high6 Ų662.5 Ų62.56%0.06232%0.318CS..EExtended strand (participates in β ladder)trans-118.4149.9173.700000110.6G99 F108G99-G111 CarbonylContact O-C 3.57Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å
112Y98.6Very high97.1Very high36 Ų3661.6 Ų61.614%0.14131%0.313CS..EExtended strand (participates in β ladder)trans-130.6139.6179.7-54.8-92.8000110.1R5 M97 Y98 G99 D101 R110R5-Y112 PolarHBondContact NH2-OH 2.87Å; M97-Y112 HydrophobicContact CE-CD1 4.23Å; M97-Y112 HydrophobicContact CE-CG 4.26Å; M97-Y112 HydrophobicContact SD-CG 4.44Å; Y98-Y112 WeakPolarHBondContact CA-O 3.46Å; Y98-Y112 VanDerWaalsContact CB-O 3.32Å; Y98-Y112 WeakPolarHBondContact CB-O 3.18Å; G99-Y112 PolarHBondContact N-O 3.41Å; G99-Y112 VanDerWaalsContact N-O 3.12Å; G99-Y112 PolarHBondContact O-N 2.87Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.86Å; R110-Y112 HydrophobicContact CB-CE2 4.27Å; R110-Y112 VanDerWaalsContact CD-CZ 3.5Å; R110-Y112 VanDerWaalsContact CD-OH 3.24Å; R110-Y112 WeakPolarHBondContact CD-OH 3.38Å; R110-Y112 HydrophobicContact CG-CE1 4.12Å; R110-Y112 HydrophobicContact CG-CE2 3.87Å; R110-Y112 VanDerWaalsContact NE-CE1 3.26Å
113H98.6Very high97.2Very high6 Ų661.7 Ų61.73%0.02831%0.314CS..EExtended strand (participates in β ladder)trans-156.9103.9168.4-174.4-78.4000109.4R96 M97 Y115 L125 W132 W146 L155R96-H113 PolarHBondContact NE-NE2 3.06Å; R96-H113 VanDerWaalsContact NE-NE2 3.15Å; R96-H113 PolarHBondContact NH2-CD2 2.83Å; R96-H113 VanDerWaalsContact NH2-CD2 3.3Å; R96-H113 PolarHBondContact NH2-NE2 3.22Å; M97-H113 CarbonylContact O-C 3.58Å; M97-H113 WeakPolarHBondContact O-CA 3.26Å; H113-Y115 AromaticContact CE1-CD2 3.92Å; H113-Y115 AromaticContact CE1-CE2 3.41Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.41Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.28Å; H113-Y115 AromaticContact NE2-CE2 4Å; H113-L125 HydrophobicContact CB-CB 3.94Å; H113-L125 HydrophobicContact CB-CD2 4.12Å; H113-L125 PolarHBondContact O-N 3.15Å; H113-W132 AromaticContact ND1-CH2 3.75Å; H113-W132 AromaticContact ND1-CZ3 3.79Å; H113-W146 AromaticContact CE1-CH2 3.84Å; H113-W146 AromaticContact CE1-CZ3 3.91Å; H113-L155 HydrophobicContact CB-CD1 4.31Å
114Q98.5Very high97.3Very high71 Ų7162.6 Ų62.633%0.33232%0.321SS..EExtended strand (participates in β ladder)trans-135.4141.4-169.5-59.5177.8-1000110.2R96 M97 A124R96-Q114 CarbonylContact C-O 3.44Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; M97-Q114 HydrophobicContact CE-CG 4.41Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 2.82Å; Q114-A124 HydrophobicContact CB-CB 4.45Å; Q114-A124 HydrophobicContact CG-CB 3.86Å
115Y98.7Very high97.6Very high21 Ų2158 Ų588%0.08229%0.288CS..EExtended strand (participates in β ladder)trans-119.2142173-84.1-107.5000110V94 Q95 R96 H113 Y122 I123 W146V94-Y115 HydrophobicContact CG1-CD1 4.06Å; V94-Y115 HydrophobicContact CG1-CE1 4.28Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 VanDerWaalsContact O-CA 3.26Å; Q95-Y115 WeakPolarHBondContact O-CA 3.46Å; R96-Y115 HydrophobicContact CB-CD1 4.23Å; R96-Y115 HydrophobicContact CB-CD2 4.39Å; R96-Y115 HydrophobicContact CB-CE1 4.05Å; R96-Y115 HydrophobicContact CB-CE2 4.16Å; R96-Y115 HydrophobicContact CB-CG 4.43Å; R96-Y115 WeakPolarHBondContact CD-OH 3.34Å; R96-Y115 HydrophobicContact CG-CD2 3.95Å; R96-Y115 HydrophobicContact CG-CE1 4.29Å; R96-Y115 HydrophobicContact CG-CE2 3.52Å; R96-Y115 HydrophobicContact CG-CG 4.47Å; H113-Y115 AromaticContact CE1-CD2 3.92Å; H113-Y115 AromaticContact CE1-CE2 3.41Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.41Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.28Å; H113-Y115 AromaticContact NE2-CE2 4Å; Y115-Y122 WeakPolarHBondContact O-CB 3.32Å; Y115-Y122 PolarHBondContact O-N 3.17Å; Y115-I123 PolarHBondContact N-O 3.15Å; Y115-I123 PolarHBondContact O-N 2.88Å; Y115-W146 AromaticContact CD2-CH2 3.91Å; Y115-W146 HydrophobicContact CD2-CH2 3.91Å; Y115-W146 AromaticContact CE2-CH2 3.68Å; Y115-W146 HydrophobicContact CE2-CH2 3.68Å; Y115-W146 HydrophobicContact CE2-CZ2 4.48Å
116A98.8Very high97.9Very high18 Ų1858.3 Ų58.315%0.14929%0.285CS..EExtended strand (participates in β ladder)trans-126.8148.4170.500000110.1Q95 K120Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 2.85Å; Q95-A116 PolarHBondContact O-N 3.18Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.14Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.4Å
117Y98.6Very high98.2Very high8 Ų860.8 Ų60.83%0.03130%0.3CS..EExtended strand (participates in β ladder)trans-129.8127.6177.5-173.1-123000110L77 L80 R81 Y84 Q86 H92 T93 V94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.43Å; L80-Y117 HydrophobicContact CB-CD1 4.24Å; L80-Y117 HydrophobicContact CB-CD2 4.05Å; L80-Y117 HydrophobicContact CB-CE1 3.95Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.27Å; L80-Y117 HydrophobicContact CD1-CD2 3.64Å; L80-Y117 HydrophobicContact CD1-CE2 4.06Å; L80-Y117 HydrophobicContact CD1-CG 4.01Å; L80-Y117 HydrophobicContact CG-CD2 4.43Å; R81-Y117 PolarHBondContact N-OH 3.4Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.45Å; Y84-Y117 HydrophobicContact CE2-CD1 3.45Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.45Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.23Å; Q86-Y117 PolarHBondContact OE1-OH 3.24Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.16Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 PolarHBondContact ND1-OH 3.35Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.18Å; T93-Y117 VanDerWaalsContact O-CD2 3.26Å; T93-Y117 WeakPolarHBondContact O-CD2 3.22Å; V94-Y117 HydrophobicContact CG2-CD2 3.63Å; V94-Y117 HydrophobicContact CG2-CE2 3.91Å; Y117-G119 PolarHBondContact O-N 3.4Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.21Å; Y117-K120 PolarHBondContact O-N 3.44Å
118D98.1Very high98.3Very high64 Ų6456.2 Ų56.234%0.34229%0.289SS..THydrogen-bonded Turntrans49.639.4-175.7-66.8-19.2000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.19Å; H92-D118 WeakPolarHBondContact CA-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 3.85Å; H92-D118 IonicContact CG-OD1 2.74Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 3.77Å; H92-D118 IonicContact ND1-OD2 3.61Å; H92-D118 PolarHBondContact ND1-OD2 2.84Å; T93-D118 PolarHBondContact N-OD1 3.33Å; T93-D118 PolarHBondContact O-N 3.45Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.83Å
119G97.2Very high98.3Very high60 Ų6053.5 Ų53.562%0.61928%0.277SS*.THydrogen-bonded Turntrans77.76.217800000115.2Y117Y117-G119 PolarHBondContact O-N 3.4Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.4Very high98.3Very high161 Ų16157 Ų5770%0.728%0.283SS*.EExtended strand (participates in β ladder)trans-112.2148.6176.1-62.3179.9-177.91770110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.14Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.4Å; Y117-K120 PolarHBondContact N-O 3.21Å; Y117-K120 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.83Å; K120-Y122 PolarHBondContact O-N 3.42Å
121D98.6Very high98.3Very high129 Ų12954.2 Ų54.269%0.6928%0.276SS*.EExtended strand (participates in β ladder)trans-55.1139.8173.5-68.3-18000110.7A135D121-A135 VanDerWaalsContact C-CB 3.5Å; D121-A135 HydrophobicContact CB-CB 4.03Å; D121-A135 WeakPolarHBondContact O-CB 3.39Å
122Y98.8Very high98.4Very high8 Ų854 Ų543%0.03127%0.273CS..EExtended strand (participates in β ladder)trans-118.6-62.6178.4178.2-112.4000111.4L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.12Å; L80-Y122 HydrophobicContact CD2-CD2 3.99Å; L80-Y122 HydrophobicContact CD2-CE1 3.57Å; L80-Y122 HydrophobicContact CD2-CE2 3.36Å; L80-Y122 HydrophobicContact CD2-CG 4.32Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.3Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.37Å; Y115-Y122 WeakPolarHBondContact O-CB 3.32Å; Y115-Y122 PolarHBondContact O-N 3.17Å; K120-Y122 PolarHBondContact O-N 3.42Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.97Å; Y122-A138 PolarHBondContact OH-O 3.01Å; Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 VanDerWaalsContact CE2-CA 3.41Å; Y122-A139 HydrophobicContact CE2-CB 3.52Å; Y122-A139 HydrophobicContact CG-CB 4.34Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.43Å; Y122-T142 PolarHBondContact OH-OG1 3.39Å
123I98.8Very high98.4Very high3 Ų355.7 Ų55.72%0.01529%0.288CS..EExtended strand (participates in β ladder)trans-149.3139.9176.7-165.2174.9000110.7Y115 W132 T133 T142 K143 W146Y115-I123 PolarHBondContact N-O 3.15Å; Y115-I123 PolarHBondContact O-N 2.88Å; I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.12Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.41Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 CarbonylContact C-O 3.55Å; I123-T133 WeakPolarHBondContact CA-O 3.47Å; I123-T133 WeakPolarHBondContact CG1-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.02Å; I123-T142 HydrophobicContact CG2-CG2 4.4Å; I123-K143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 4.25Å; I123-W146 HydrophobicContact CG2-CZ3 3.92Å
124A98.8Very high98.4Very high25 Ų2556.2 Ų56.221%0.20729%0.294CS..EExtended strand (participates in β ladder)trans-134136.4-178.700000111.7Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.45Å; Q114-A124 HydrophobicContact CG-CB 3.86Å; A124-W132 WeakPolarHBondContact O-CA 3.39Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 2.82Å
125L98.8Very high98.3Very high11 Ų1155.6 Ų55.66%0.05830%0.3CS..EExtended strand (participates in β ladder)trans-69.6130.8166.9-174.565.2000108.6H113 L129 W132 A152 L155 L159H113-L125 HydrophobicContact CB-CB 3.94Å; H113-L125 HydrophobicContact CB-CD2 4.12Å; H113-L125 PolarHBondContact O-N 3.15Å; L125-L129 HydrophobicContact CD2-CB 4.48Å; L125-L129 HydrophobicContact CD2-CD2 3.7Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.07Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-L155 HydrophobicContact CD2-CB 4.36Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å
126K98.6Very high98.3Very high89 Ų8957.5 Ų57.539%0.38731%0.312SS..  trans-75.2166.8177.2-63.1-163.2-152.4158.80111.5D128 L129 S131 T133K126-D128 PolarHBondContact O-N 3.42Å; K126-L129 PolarHBondContact O-N 2.88Å; K126-S131 WeakPolarHBondContact CB-O 3.37Å; K126-S131 WeakPolarHBondContact CD-OG 3.48Å; K126-S131 WeakPolarHBondContact CE-OG 2.84Å; K126-S131 WeakPolarHBondContact CG-O 3.47Å; K126-S131 PolarHBondContact N-O 3.18Å; K126-S131 PolarHBondContact NZ-OG 2.9Å; K126-T133 WeakPolarHBondContact CE-OG1 3.22Å; K126-T133 WeakPolarHBondContact CG-OG1 3.03Å
127E97.5Very high98.3Very high136 Ų13664 Ų6464%0.63634%0.341SS*.THydrogen-bonded Turntrans-60.7-24.7-179.6-56.5-173.6-176.400113.6R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.4Å; R110-E127 IonicContact CZ-OE1 3.85Å; R110-E127 IonicContact NH1-OE1 3.99Å; R110-E127 PolarHBondContact NH1-OE1 3.26Å; R110-E127 IonicContact NH1-OE2 2.83Å; R110-E127 PolarHBondContact NH1-OE2 3.42Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.31Å; R110-E127 IonicContact NH2-OE1 3.62Å; R110-E127 PolarHBondContact NH2-OE1 3.32Å; E127-L129 PolarHBondContact O-N 3.01Å
128D97.7Very high98.2Very high78 Ų7864.4 Ų64.442%0.41735%0.346SS..THydrogen-bonded Turntrans-69.7-9.3174.666.212000113.7K126 R130 S131K126-D128 PolarHBondContact O-N 3.42Å; D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.47Å; D128-R130 PolarHBondContact O-N 3.21Å; D128-R130 VanDerWaalsContact O-N 3.12Å; D128-R130 PolarHBondContact OD1-N 3.02Å; D128-S131 PolarHBondContact OD1-N 3.31Å; D128-S131 PolarHBondContact OD1-OG 3.44Å; D128-S131 WeakPolarHBondContact OD2-CB 3.29Å; D128-S131 PolarHBondContact OD2-OG 3.26Å
129L98.2Very high98.2Very high4 Ų461.4 Ų61.42%0.02133%0.33CS..SBendtrans51.928.2-174.7-52.5177.9000113.7F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.9Å; F108-L129 HydrophobicContact CZ-CD1 3.65Å; L125-L129 HydrophobicContact CD2-CB 4.48Å; L125-L129 HydrophobicContact CD2-CD2 3.7Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; K126-L129 PolarHBondContact O-N 2.88Å; E127-L129 PolarHBondContact O-N 3.01Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 3.98Å; L129-L159 HydrophobicContact CD2-CD1 4.04Å; L129-E160 HydrophobicContact CD1-CG 4.07Å
130R97.8Very high98.3Very high178 Ų17861 Ų6167%0.67231%0.312SS*.SBendtrans-132.3-32.8-175-71.6170.7-171.7-139.41.1112.1D128D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.47Å; D128-R130 PolarHBondContact O-N 3.21Å; D128-R130 VanDerWaalsContact O-N 3.12Å; D128-R130 PolarHBondContact OD1-N 3.02Å
131S97.8Very high98.3Very high26 Ų2656 Ų5618%0.18230%0.296CS..  trans-119.3160.6-17671.80000112.5K126 D128K126-S131 WeakPolarHBondContact CB-O 3.37Å; K126-S131 WeakPolarHBondContact CD-OG 3.48Å; K126-S131 WeakPolarHBondContact CE-OG 2.84Å; K126-S131 WeakPolarHBondContact CG-O 3.47Å; K126-S131 PolarHBondContact N-O 3.18Å; K126-S131 PolarHBondContact NZ-OG 2.9Å; D128-S131 PolarHBondContact OD1-N 3.31Å; D128-S131 PolarHBondContact OD1-OG 3.44Å; D128-S131 WeakPolarHBondContact OD2-CB 3.29Å; D128-S131 PolarHBondContact OD2-OG 3.26Å
132W98.8Very high98.3Very high1 Ų150.7 Ų50.70%0.00427%0.268CS..EExtended strand (participates in β ladder)trans-116.6143.6-175.1-62.794.2000111.7H113 I123 A124 L125 K143 W146 V151 A152 L155H113-W132 AromaticContact ND1-CH2 3.75Å; H113-W132 AromaticContact ND1-CZ3 3.79Å; I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.12Å; I123-W132 HydrophobicContact CD1-CG 4.48Å; I123-W132 HydrophobicContact CG1-CB 4.41Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 WeakPolarHBondContact O-CA 3.39Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.07Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; W132-K143 HydrophobicContact CB-CD 4.31Å; W132-K143 HydrophobicContact CB-CG 4.04Å; W132-K143 WeakPolarHBondContact O-CE 3.42Å; W132-K143 PolarHBondContact O-NZ 3.34Å; 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 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CH2-CD2 4.4Å; W132-W146 AromaticContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CZ2-CD2 4.32Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4.01Å; W132-W146 AromaticContact CZ3-CE3 3.45Å; W132-W146 HydrophobicContact CZ3-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.45Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; W132-V151 HydrophobicContact CZ2-CB 4.37Å; W132-V151 HydrophobicContact CZ2-CG1 4.12Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.77Å
133T98.6Very high98.3Very high72 Ų7252.5 Ų52.544%0.44228%0.276SS..EExtended strand (participates in β ladder)trans-105.4115.6166.8-600000108.3I123 A124 K126I123-T133 CarbonylContact C-O 3.55Å; I123-T133 WeakPolarHBondContact CA-O 3.47Å; I123-T133 WeakPolarHBondContact CG1-O 3.35Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 2.82Å; K126-T133 WeakPolarHBondContact CE-OG1 3.22Å; K126-T133 WeakPolarHBondContact CG-OG1 3.03Å
134A98.6Very high98.3Very high18 Ų1857.5 Ų57.515%0.14930%0.299CS..EExtended strand (participates in β ladder)trans-90.6134169.900000108.6A139 K143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-K143 HydrophobicContact CB-CB 4.29Å; A134-K143 HydrophobicContact CB-CD 4.06Å
135A98.4Very high98.2Very high57 Ų5763.3 Ų63.347%0.47132%0.32SS..SBendtrans-76.5-33-175.100000112.8D121 Y122D121-A135 VanDerWaalsContact C-CB 3.5Å; D121-A135 HydrophobicContact CB-CB 4.03Å; D121-A135 WeakPolarHBondContact O-CB 3.39Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.97Å
136D97.7Very high98.2Very high62 Ų6264.9 Ų64.933%0.33233%0.325SS..SBendtrans-148.3-171179.869.210.7000112.6Y84 A138 A139Y84-D136 VanDerWaalsContact CE1-OD2 3.26Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.4Å; Y84-D136 PolarHBondContact OH-OD1 3Å; Y84-D136 PolarHBondContact OH-OD2 3.05Å; D136-A138 WeakPolarHBondContact OD1-CA 3.42Å; D136-A138 WeakPolarHBondContact OD1-CB 3.08Å; D136-A138 PolarHBondContact OD1-N 3.25Å; D136-A139 PolarHBondContact O-N 3.43Å; D136-A139 PolarHBondContact OD1-N 3.17Å
137M97.9Very high98.2Very high155 Ų15564.2 Ų64.276%0.76432%0.323SS*.THydrogen-bonded Turntrans-68.8-32178.9-69.8-58.7-58.700113A139 Q140 P141M137-A139 PolarHBondContact O-N 2.88Å; M137-Q140 HydrophobicContact CE-CG 4.49Å; M137-Q140 PolarHBondContact O-N 3.17Å; M137-Q140 HydrophobicContact SD-CG 4.31Å; M137-P141 WeakPolarHBondContact O-CD 3.26Å
138A97.4Very high98.3Very high16 Ų1661.5 Ų61.513%0.13232%0.324CS..THydrogen-bonded Turntrans-69.6-23.5178.200000111.7Y83 Y84 Y122 D136 P141Y83-A138 WeakPolarHBondContact CD2-O 3.44Å; Y84-A138 HydrophobicContact CD1-CB 3.92Å; Y84-A138 HydrophobicContact CD2-CB 4.17Å; Y84-A138 HydrophobicContact CE1-CB 3.52Å; Y84-A138 HydrophobicContact CE2-CB 3.77Å; Y84-A138 HydrophobicContact CG-CB 4.24Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å; Y122-A138 PolarHBondContact OH-O 3.01Å; D136-A138 WeakPolarHBondContact OD1-CA 3.42Å; D136-A138 WeakPolarHBondContact OD1-CB 3.08Å; D136-A138 PolarHBondContact OD1-N 3.25Å; A138-P141 WeakPolarHBondContact O-CD 3.34Å
139A98.4Very high98.3Very high0 Ų060.5 Ų60.50%033%0.327CS..THydrogen-bonded Turntrans-81.9-17.7174.100000115.2Y122 A134 D136 M137 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 VanDerWaalsContact CE2-CA 3.41Å; Y122-A139 HydrophobicContact CE2-CB 3.52Å; Y122-A139 HydrophobicContact CG-CB 4.34Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.43Å; D136-A139 PolarHBondContact OD1-N 3.17Å; M137-A139 PolarHBondContact O-N 2.88Å; A139-T142 PolarHBondContact O-N 2.89Å; A139-K143 PolarHBondContact O-N 2.84Å
140Q98.4Very high98.3Very high52 Ų5265.5 Ų65.524%0.24335%0.35CS..Hα-helixtrans-60.6-42-178.3-61.4-63.9-25.200113.7M137 T142 K143 H144M137-Q140 HydrophobicContact CE-CG 4.49Å; M137-Q140 PolarHBondContact O-N 3.17Å; M137-Q140 HydrophobicContact SD-CG 4.31Å; Q140-T142 VanDerWaalsContact C-N 3.32Å; Q140-T142 PolarHBondContact O-N 2.88Å; Q140-K143 WeakPolarHBondContact O-CB 3.3Å; Q140-K143 PolarHBondContact O-N 2.88Å; Q140-H144 PolarHBondContact O-CD2 2.83Å; Q140-H144 PolarHBondContact O-N 2.84Å
141P98.3Very high98.3Very high56 Ų5658.4 Ų58.436%0.36433%0.326SS..Hα-helixtrans-58-42.3175.8-25.435.3000113Y83 M137 A138 K145Y83-P141 HydrophobicContact CE2-CB 3.93Å; Y83-P141 HydrophobicContact CE2-CG 4.41Å; M137-P141 WeakPolarHBondContact O-CD 3.26Å; A138-P141 WeakPolarHBondContact O-CD 3.34Å; P141-K145 WeakPolarHBondContact O-CB 3.46Å; P141-K145 PolarHBondContact O-N 2.96Å
142T98.4Very high98.3Very high18 Ų1857.5 Ų57.511%0.1132%0.32CS..Hα-helixtrans-63.3-45.6175.7-650000111.1Y122 I123 A139 Q140 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.43Å; Y122-T142 PolarHBondContact OH-OG1 3.39Å; I123-T142 HydrophobicContact CD1-CG2 4.02Å; I123-T142 HydrophobicContact CG2-CG2 4.4Å; A139-T142 PolarHBondContact O-N 2.89Å; Q140-T142 VanDerWaalsContact C-N 3.32Å; Q140-T142 PolarHBondContact O-N 2.88Å; T142-H144 PolarHBondContact O-N 2.81Å; T142-K145 PolarHBondContact O-N 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.94Å; T142-W146 HydrophobicContact CG2-CE3 4.37Å; T142-W146 HydrophobicContact CG2-CG 4.3Å; T142-W146 HydrophobicContact CG2-CH2 4.5Å; T142-W146 HydrophobicContact CG2-CZ2 4.08Å; T142-W146 WeakPolarHBondContact O-CB 3.44Å; T142-W146 PolarHBondContact O-N 2.92Å
143K98.7Very high98.3Very high45 Ų4562.3 Ų62.320%0.19634%0.343CS..Hα-helixtrans-55.2-53.3177.2174.1175.2173.9-174.80111.5I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.83Å; W132-K143 HydrophobicContact CB-CD 4.31Å; W132-K143 HydrophobicContact CB-CG 4.04Å; W132-K143 WeakPolarHBondContact O-CE 3.42Å; W132-K143 PolarHBondContact O-NZ 3.34Å; A134-K143 HydrophobicContact CB-CB 4.29Å; A134-K143 HydrophobicContact CB-CD 4.06Å; A139-K143 PolarHBondContact O-N 2.84Å; Q140-K143 WeakPolarHBondContact O-CB 3.3Å; Q140-K143 PolarHBondContact O-N 2.88Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.43Å; K143-W146 PolarHBondContact O-N 3.46Å; K143-E147 WeakPolarHBondContact CE-OE1 3.25Å; K143-E147 HydrophobicContact CG-CG 4.36Å; K143-E147 IonicContact NZ-OE1 2.94Å; K143-E147 WeakPolarHBondContact O-CB 3.44Å; K143-E147 WeakPolarHBondContact O-CG 3.41Å; K143-E147 PolarHBondContact O-N 3.01Å
144H98.6Very high98.2Very high109 Ų10965.5 Ų65.551%0.50535%0.353SS..Hα-helixtrans-61.3-40.9-179.5-68.1-44.8000112.7Q140 T142 W146 E147 A148Q140-H144 PolarHBondContact O-CD2 2.83Å; Q140-H144 PolarHBondContact O-N 2.84Å; T142-H144 PolarHBondContact O-N 2.81Å; H144-W146 VanDerWaalsContact C-N 3.35Å; H144-W146 PolarHBondContact O-N 3.34Å; H144-E147 IonicContact ND1-OE2 3.79Å; H144-E147 PolarHBondContact O-N 2.95Å; H144-A148 WeakPolarHBondContact O-CB 3.34Å; H144-A148 PolarHBondContact O-N 3.16Å
145K98.3Very high98.2Very high147 Ų14765.8 Ų65.864%0.63935%0.351SS*.Hα-helixtrans-61.3-43.4175.6-177.2-179.7176.8-177.70111.7P141 T142 K143 A149P141-K145 WeakPolarHBondContact O-CB 3.46Å; P141-K145 PolarHBondContact O-N 2.96Å; T142-K145 PolarHBondContact O-N 3.27Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.43Å; K145-A149 VanDerWaalsContact O-CB 3.28Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.24Å
146W98.5Very high98.2Very high44 Ų4466.1 Ų66.117%0.16734%0.341CS..Hα-helixtrans-73-35.2-178.4-75.910.3000113H113 Y115 I123 W132 T142 K143 H144 H150 V151H113-W146 AromaticContact CE1-CH2 3.84Å; H113-W146 AromaticContact CE1-CZ3 3.91Å; Y115-W146 AromaticContact CD2-CH2 3.91Å; Y115-W146 HydrophobicContact CD2-CH2 3.91Å; Y115-W146 AromaticContact CE2-CH2 3.68Å; Y115-W146 HydrophobicContact CE2-CH2 3.68Å; Y115-W146 HydrophobicContact CE2-CZ2 4.48Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 4.25Å; I123-W146 HydrophobicContact CG2-CZ3 3.92Å; 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 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CH2-CD2 4.4Å; W132-W146 AromaticContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CZ2-CD2 4.32Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4.01Å; W132-W146 AromaticContact CZ3-CE3 3.45Å; W132-W146 HydrophobicContact CZ3-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.45Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; T142-W146 HydrophobicContact CG2-CD2 3.94Å; T142-W146 HydrophobicContact CG2-CE3 4.37Å; T142-W146 HydrophobicContact CG2-CG 4.3Å; T142-W146 HydrophobicContact CG2-CH2 4.5Å; T142-W146 HydrophobicContact CG2-CZ2 4.08Å; T142-W146 WeakPolarHBondContact O-CB 3.44Å; T142-W146 PolarHBondContact O-N 2.92Å; K143-W146 PolarHBondContact O-N 3.46Å; H144-W146 VanDerWaalsContact C-N 3.35Å; H144-W146 PolarHBondContact O-N 3.34Å; W146-H150 PolarHBondContact O-N 3.13Å; W146-H150 VanDerWaalsContact O-N 3.17Å; W146-V151 HydrophobicContact CB-CB 4.04Å; W146-V151 HydrophobicContact CB-CG2 3.98Å; W146-V151 HydrophobicContact CD2-CG1 4.35Å; W146-V151 HydrophobicContact CG-CB 4.21Å; W146-V151 HydrophobicContact CG-CG1 4.42Å; W146-V151 HydrophobicContact CG-CG2 3.97Å; W146-V151 PolarHBondContact O-N 2.83Å
147E98.6Very high98.2Very high75 Ų7566.3 Ų66.335%0.3535%0.35SS..Hα-helixtrans-64.8-48.8172.4-72.8173.9161.800110.9K143 H144 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.25Å; K143-E147 HydrophobicContact CG-CG 4.36Å; K143-E147 IonicContact NZ-OE1 2.94Å; K143-E147 WeakPolarHBondContact O-CB 3.44Å; K143-E147 WeakPolarHBondContact O-CG 3.41Å; K143-E147 PolarHBondContact O-N 3.01Å; H144-E147 IonicContact ND1-OE2 3.79Å; H144-E147 PolarHBondContact O-N 2.95Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.21Å; E147-H150 PolarHBondContact O-N 2.95Å; E147-H150 VanDerWaalsContact O-N 3.1Å
148A98.4Very high98.2Very high79 Ų7962 Ų6265%0.65333%0.326SS*.Hα-helixtrans-63.2-31178.100000113.2H144H144-A148 WeakPolarHBondContact O-CB 3.34Å; H144-A148 PolarHBondContact O-N 3.16Å
149A98.3Very high98.3Very high57 Ų5761.3 Ų61.347%0.47132%0.32SS..THydrogen-bonded Turntrans-90.86.4177.700000113.8K145 E147 V151K145-A149 VanDerWaalsContact O-CB 3.28Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.24Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.21Å; A149-V151 HydrophobicContact CB-CG2 3.99Å; A149-V151 PolarHBondContact O-N 3.19Å; A149-V151 VanDerWaalsContact O-N 3.14Å
150H97.6Very high98.3Very high109 Ų10965.6 Ų65.651%0.50534%0.34SS..THydrogen-bonded Turntrans53.733.5179.8-62.8-92.1000114W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.13Å; W146-H150 VanDerWaalsContact O-N 3.17Å; E147-H150 PolarHBondContact O-N 2.95Å; E147-H150 VanDerWaalsContact O-N 3.1Å; H150-A152 PolarHBondContact O-N 3.47Å; H150-E153 HydrophobicContact CB-CG 4.4Å; H150-E153 IonicContact CE1-OE1 3.89Å; H150-E153 IonicContact CG-OE1 3.67Å; H150-E153 IonicContact ND1-OE1 2.88Å; H150-E153 PolarHBondContact ND1-OE1 3.15Å; H150-E153 WeakPolarHBondContact O-CB 3.29Å; H150-E153 PolarHBondContact O-N 3.34Å
151V98.3Very high98.3Very high28 Ų2864.3 Ų64.317%0.1734%0.341CS..Hα-helixtrans-60.2-33.6-175.2176.50000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.37Å; W132-V151 HydrophobicContact CZ2-CG1 4.12Å; W146-V151 HydrophobicContact CB-CB 4.04Å; W146-V151 HydrophobicContact CB-CG2 3.98Å; W146-V151 HydrophobicContact CD2-CG1 4.35Å; W146-V151 HydrophobicContact CG-CB 4.21Å; W146-V151 HydrophobicContact CG-CG1 4.42Å; W146-V151 HydrophobicContact CG-CG2 3.97Å; W146-V151 PolarHBondContact O-N 2.83Å; A149-V151 HydrophobicContact CB-CG2 3.99Å; A149-V151 PolarHBondContact O-N 3.19Å; A149-V151 VanDerWaalsContact O-N 3.14Å; V151-E153 PolarHBondContact O-N 3.08Å; V151-Q154 PolarHBondContact O-N 3.39Å; V151-L155 HydrophobicContact CG1-CD1 3.9Å; V151-L155 HydrophobicContact CG1-CG 4.21Å; V151-L155 WeakPolarHBondContact O-CG 3.47Å; V151-L155 PolarHBondContact O-N 3.3Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.5Very high98.2Very high7 Ų764.3 Ų64.36%0.05834%0.34CS..Hα-helixtrans-59.5-34.4177.900000112.6L125 W132 H150 L155 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; H150-A152 PolarHBondContact O-N 3.47Å; A152-L155 PolarHBondContact O-N 2.97Å; A152-R156 VanDerWaalsContact O-CB 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.27Å; A152-R156 PolarHBondContact O-N 2.92Å
153E98.1Very high98.2Very high102 Ų10263.4 Ų63.448%0.47733%0.334SS..Hα-helixtrans-68.6-41.6-179.4-63.7175.9-15700111.7H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.4Å; H150-E153 IonicContact CE1-OE1 3.89Å; H150-E153 IonicContact CG-OE1 3.67Å; H150-E153 IonicContact ND1-OE1 2.88Å; H150-E153 PolarHBondContact ND1-OE1 3.15Å; H150-E153 WeakPolarHBondContact O-CB 3.29Å; H150-E153 PolarHBondContact O-N 3.34Å; V151-E153 PolarHBondContact O-N 3.08Å; E153-R156 PolarHBondContact O-N 2.88Å; E153-A157 PolarHBondContact O-N 3.2Å
154Q97.2Very high98.2Very high140 Ų14061.7 Ų61.765%0.65433%0.328SS*.Hα-helixtrans-65.2-43.5175.9-62.5179.3-1.400111.3V151 A157 Y158V151-Q154 PolarHBondContact O-N 3.39Å; Q154-A157 PolarHBondContact O-N 3.04Å; Q154-Y158 PolarHBondContact O-N 2.74Å; Q154-Y158 VanDerWaalsContact O-N 3.15Å
155L98.1Very high98.2Very high23 Ų2362.5 Ų62.512%0.1233%0.332CS..Hα-helixtrans-65.3-41.5177-69.1175.5000111.6H113 L125 W132 V151 A152 A157 Y158 L159H113-L155 HydrophobicContact CB-CD1 4.31Å; L125-L155 HydrophobicContact CD2-CB 4.36Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.77Å; V151-L155 HydrophobicContact CG1-CD1 3.9Å; V151-L155 HydrophobicContact CG1-CG 4.21Å; V151-L155 WeakPolarHBondContact O-CG 3.47Å; V151-L155 PolarHBondContact O-N 3.3Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 2.97Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.25Å; L155-Y158 PolarHBondContact O-N 3.47Å; L155-L159 WeakPolarHBondContact O-CB 3.23Å; L155-L159 WeakPolarHBondContact O-CG 3.34Å; L155-L159 PolarHBondContact O-N 2.98Å
156R98.4Very high98.1Very high65 Ų6558.2 Ų58.225%0.24531%0.312CS..Hα-helixtrans-58.3-47.2175.2-174.6177.672.3-152-1111.2L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 3.98Å; A152-R156 VanDerWaalsContact O-CB 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.27Å; A152-R156 PolarHBondContact O-N 2.92Å; E153-R156 PolarHBondContact O-N 2.88Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 2.94Å; R156-E160 WeakPolarHBondContact CD-OE1 3.41Å; R156-E160 HydrophobicContact CG-CG 3.99Å; R156-E160 VanDerWaalsContact CG-OE1 3.3Å; R156-E160 WeakPolarHBondContact CG-OE1 3.5Å; R156-E160 WeakPolarHBondContact CG-OE2 3.21Å; R156-E160 WeakPolarHBondContact O-CB 3.48Å; R156-E160 PolarHBondContact O-N 3.44Å
157A98.3Very high98.1Very high65 Ų6556.1 Ų56.154%0.53730%0.304SS..Hα-helixtrans-57.9-41.6177.700000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.2Å; Q154-A157 PolarHBondContact O-N 3.04Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.25Å; A157-G161 PolarHBondContact O-N 3.36Å; A157-G161 VanDerWaalsContact O-N 3.17Å
158Y98.2Very high98Very high66 Ų6658 Ų5826%0.25931%0.308SS..Iπ-helixtrans-66.2-47.1174.2171.4-96.8000112.5Y98 Q154 L155 R156 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.94Å; Y98-Y158 HydrophobicContact CD2-CE1 3.94Å; Y98-Y158 AromaticContact CE2-CE1 3.95Å; Y98-Y158 HydrophobicContact CE2-CE1 3.95Å; Q154-Y158 PolarHBondContact O-N 2.74Å; Q154-Y158 VanDerWaalsContact O-N 3.15Å; L155-Y158 PolarHBondContact O-N 3.47Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.03Å; Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.89Å; Y158-T162 PolarHBondContact O-N 3.33Å; Y158-C163 HydrophobicContact CD1-CB 4.4Å; Y158-C163 HydrophobicContact CE1-CB 3.98Å; Y158-C163 WeakPolarHBondContact O-CB 3.49Å; Y158-C163 PolarHBondContact O-N 2.97Å
159L98.6Very high97.8Very high1 Ų159.9 Ų59.91%0.00530%0.298CS..Iπ-helixtrans-69.3-40.7-173.2-69.8170.4000112.6G99 F108 L125 L129 L155 R156G99-L159 VanDerWaalsContact O-CD2 3.22Å; G99-L159 WeakPolarHBondContact O-CD2 3.43Å; F108-L159 WeakPolarHBondContact CD2-O 3.43Å; F108-L159 HydrophobicContact CE2-CB 4.42Å; F108-L159 WeakPolarHBondContact CE2-O 3.36Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å; L129-L159 HydrophobicContact CD2-CD1 4.04Å; L155-L159 WeakPolarHBondContact O-CB 3.23Å; L155-L159 WeakPolarHBondContact O-CG 3.34Å; L155-L159 PolarHBondContact O-N 2.98Å; R156-L159 PolarHBondContact O-N 2.94Å
160E98.2Very high97.7Very high90 Ų9057.2 Ų57.242%0.42128%0.275SS..Iπ-helixtrans-80.7-27.9179.9-67.2178.1171.300112.7F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.03Å; F108-E160 HydrophobicContact CD2-CG 4.42Å; F108-E160 HydrophobicContact CE1-CG 3.89Å; F108-E160 HydrophobicContact CE2-CG 4.29Å; F108-E160 HydrophobicContact CG-CG 4.29Å; F108-E160 HydrophobicContact CZ-CG 4.01Å; L129-E160 HydrophobicContact CD1-CG 4.07Å; R156-E160 WeakPolarHBondContact CD-OE1 3.41Å; R156-E160 HydrophobicContact CG-CG 3.99Å; R156-E160 VanDerWaalsContact CG-OE1 3.3Å; R156-E160 WeakPolarHBondContact CG-OE1 3.5Å; R156-E160 WeakPolarHBondContact CG-OE2 3.21Å; R156-E160 WeakPolarHBondContact O-CB 3.48Å; R156-E160 PolarHBondContact O-N 3.44Å
161G97.9Very high97.6Very high24 Ų2452 Ų5225%0.24725%0.251CS..Iπ-helixtrans-105.4-90.6-178.100000112.5A157 C163 V164 E165A157-G161 PolarHBondContact O-N 3.36Å; A157-G161 VanDerWaalsContact O-N 3.17Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.28Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 3.25Å; G161-E165 PolarHBondContact O-N 3.05Å
162T97.8Very high97.4Very high56 Ų5656.2 Ų56.234%0.34427%0.269SS..Iπ-helixtrans-53.6-40.1-170.2-560000113.6Y158 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.89Å; Y158-T162 PolarHBondContact O-N 3.33Å; T162-E165 PolarHBondContact O-N 2.67Å; T162-W166 PolarHBondContact O-N 3.39Å
163C98.3Very high97.1Very high0 Ų057.7 Ų57.70%028%0.276CS..Hα-helixtrans-61.5-45.1177.4-175.80000111.8M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.28Å; M4-C163 WeakPolarHBondContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-SG 3.44Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.39Å; C100-C163 VanDerWaalsContact N-SG 3.37Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å; Y158-C163 HydrophobicContact CD1-CB 4.4Å; Y158-C163 HydrophobicContact CE1-CB 3.98Å; Y158-C163 WeakPolarHBondContact O-CB 3.49Å; Y158-C163 PolarHBondContact O-N 2.97Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.28Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-W166 PolarHBondContact O-N 2.86Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 3.44Å
164V98.3Very high96.7Very high9 Ų953 Ų536%0.05525%0.254CS..Hα-helixtrans-65.3-41.9178.3174.50000111V102 F108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.33Å; V102-V164 HydrophobicContact CG1-CG1 3.88Å; V102-V164 HydrophobicContact CG1-CG2 3.93Å; F108-V164 HydrophobicContact CB-CG2 4.12Å; F108-V164 HydrophobicContact CD2-CG2 3.81Å; F108-V164 HydrophobicContact CG-CG2 4.46Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 3.25Å; V164-L167 PolarHBondContact O-N 3.05Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 3.3Å
165E97.8Very high96.2Very high126 Ų12651.1 Ų51.159%0.58924%0.244SC*.Hα-helixtrans-60.7-47.7177.2-68.8172.4170.600111.9G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.05Å; T162-E165 PolarHBondContact O-N 2.67Å; E165-R168 PolarHBondContact O-N 3.25Å; E165-R169 PolarHBondContact O-N 2.7Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W97.5Very high95.5Very high57 Ų5757.7 Ų57.722%0.21627%0.274CS..Hα-helixtrans-67.1-41.3177.8-82107.9000112.6M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.4Å; Y58-W166 AromaticContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CZ2 4.46Å; Y58-W166 AromaticContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CE3 4.45Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; T162-W166 PolarHBondContact O-N 3.39Å; C163-W166 PolarHBondContact O-N 2.86Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.84Å; W166-R169 PolarHBondContact O-N 3.12Å; W166-Y170 HydrophobicContact CB-CE2 4.08Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE1 3.45Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.79Å; W166-Y170 HydrophobicContact CZ3-CE1 3.79Å; W166-Y170 WeakPolarHBondContact O-CD2 3.4Å; W166-Y170 VanDerWaalsContact O-CG 3.28Å; W166-Y170 PolarHBondContact O-N 3.31Å
167L97.8Very high94.6Very high0 Ų058.7 Ų58.70%029%0.288CS..Hα-helixtrans-58.9-44.2176.2176.651.7000111.3H2 S3 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.44Å; H2-L167 HydrophobicContact CB-CD2 4.46Å; S3-L167 WeakPolarHBondContact O-CD1 3.37Å; M4-L167 HydrophobicContact CB-CB 4.19Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.23Å; M4-L167 HydrophobicContact CB-CG 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.76Å; V27-L167 HydrophobicContact CG2-CD1 4.38Å; V102-L167 HydrophobicContact CB-CD2 4.43Å; V102-L167 HydrophobicContact CG1-CD2 3.99Å; V102-L167 HydrophobicContact CG2-CD2 3.7Å; V102-L167 HydrophobicContact CG2-CG 4.35Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 3.44Å; V164-L167 PolarHBondContact O-N 3.05Å; L167-R169 PolarHBondContact O-N 3.16Å; L167-Y170 PolarHBondContact O-N 3.48Å; L167-L171 HydrophobicContact CD1-CD1 3.54Å; L167-L171 HydrophobicContact CD1-CG 3.98Å; L167-L171 HydrophobicContact CG-CD1 3.85Å; L167-L171 WeakPolarHBondContact O-CB 3.45Å; L167-L171 WeakPolarHBondContact O-CD1 3.47Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.44Å
168R95.7Very high93.7Very high115 Ų11556.4 Ų56.443%0.43427%0.266SS..Hα-helixtrans-60.3-45.3174.8-72.5174.1-176.3-174.70.9112W106 V164 E165 W166 L171 E172W106-R168 HydrophobicContact CE3-CG 3.88Å; W106-R168 HydrophobicContact CZ3-CG 4.39Å; W106-R168 PolarHBondContact O-NE 2.94Å; W106-R168 PolarHBondContact O-NH2 3.41Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 3.3Å; E165-R168 PolarHBondContact O-N 3.25Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.84Å; R168-L171 PolarHBondContact O-N 3.19Å; R168-E172 PolarHBondContact O-N 3.14Å
169R95.6Very high92.4Very high118 Ų11856.4 Ų56.445%0.44527%0.269SS..Hα-helixtrans-60.4-45.8177.4178.6173.2173.3157.15.4111.9E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.47Å; E54-R169 VanDerWaalsContact OE1-CZ 3.23Å; E54-R169 IonicContact OE1-NE 2.91Å; E54-R169 PolarHBondContact OE1-NE 3.48Å; E54-R169 IonicContact OE1-NH2 3.13Å; E54-R169 PolarHBondContact OE1-NH2 2.94Å; E54-R169 IonicContact OE2-CZ 3.35Å; E54-R169 IonicContact OE2-NE 3.5Å; E54-R169 IonicContact OE2-NH2 2.79Å; E54-R169 PolarHBondContact OE2-NH2 3.46Å; E165-R169 PolarHBondContact O-N 2.7Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 PolarHBondContact O-N 3.12Å; L167-R169 PolarHBondContact O-N 3.16Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.14Å; R169-E172 PolarHBondContact O-N 3.3Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 3.21Å; R169-N173 PolarHBondContact O-OD1 2.94Å
170Y96.1Very high90.9Very high1 Ų166.3 Ų66.30%0.00431%0.306CS..Hα-helixtrans-66.8-36179.4-63-27.2000112.9M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; F32-Y170 AromaticContact CE2-CD2 3.98Å; F32-Y170 HydrophobicContact CE2-CD2 3.98Å; F32-Y170 AromaticContact CE2-CE2 3.56Å; F32-Y170 HydrophobicContact CE2-CE2 3.56Å; F32-Y170 AromaticContact CE2-CZ 3.88Å; F32-Y170 HydrophobicContact CZ-CD2 4Å; F32-Y170 AromaticContact CZ-CE2 3.63Å; F32-Y170 HydrophobicContact CZ-CE2 3.63Å; W50-Y170 HydrophobicContact CH2-CG 4.33Å; W50-Y170 HydrophobicContact CZ3-CD1 4.02Å; W50-Y170 AromaticContact CZ3-CG 3.92Å; W50-Y170 HydrophobicContact CZ3-CG 3.92Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.46Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.46Å; Y58-Y170 HydrophobicContact CE2-CE1 4.42Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 3.05Å; W166-Y170 HydrophobicContact CB-CE2 4.08Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE1 3.45Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.79Å; W166-Y170 HydrophobicContact CZ3-CE1 3.79Å; W166-Y170 WeakPolarHBondContact O-CD2 3.4Å; W166-Y170 VanDerWaalsContact O-CG 3.28Å; W166-Y170 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 3.48Å; Y170-N173 PolarHBondContact O-N 3.29Å; Y170-G174 PolarHBondContact O-N 3.05Å
171L94.7Very high88.5Confident0 Ų071.5 Ų71.50%034%0.344CS..Hα-helixtrans-69.5-33.4174.7-74.7163.2000112.9H2 V27 W106 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.45Å; H2-L171 VanDerWaalsContact CB-CD1 3.45Å; H2-L171 HydrophobicContact CB-CD2 4.4Å; H2-L171 VanDerWaalsContact CG-CD1 3.47Å; V27-L171 HydrophobicContact CG1-CD2 3.83Å; V27-L171 HydrophobicContact CG1-CG 4.05Å; W106-L171 HydrophobicContact CH2-CB 4.21Å; W106-L171 HydrophobicContact CH2-CD1 3.78Å; W106-L171 HydrophobicContact CZ3-CB 4.44Å; W106-L171 HydrophobicContact CZ3-CD1 3.43Å; W106-L171 VanDerWaalsContact CZ3-CD1 3.43Å; L167-L171 HydrophobicContact CD1-CD1 3.54Å; L167-L171 HydrophobicContact CD1-CG 3.98Å; L167-L171 HydrophobicContact CG-CD1 3.85Å; L167-L171 WeakPolarHBondContact O-CB 3.45Å; L167-L171 WeakPolarHBondContact O-CD1 3.47Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.44Å; R168-L171 PolarHBondContact O-N 3.19Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.14Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 2.87Å; L171-K175 PolarHBondContact O-N 3.38Å; L171-L178 HydrophobicContact CD2-CB 4.17Å; L171-L178 HydrophobicContact CD2-CD1 4.08Å; L171-Q179 PolarHBondContact O-NE2 2.98Å
172E93.4Very high88Confident116 Ų11673.9 Ų73.954%0.54235%0.349SS..Hα-helixtrans-69.7-45.2172.1-169.160.8-151.400110.9R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.14Å; R169-E172 PolarHBondContact O-N 3.3Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.48Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 2.97Å; E172-K175 IonicContact OE1-NZ 3.92Å
173N92.4Very high87.5Confident38 Ų3874.8 Ų74.820%0.20335%0.349CS..Hα-helixtrans-57.8-43.4175.4-68.6-2.5000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.2Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.37Å; Q53-N173 PolarHBondContact NE2-OD1 3.19Å; E54-N173 PolarHBondContact OE1-ND2 2.96Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 3.21Å; R169-N173 PolarHBondContact O-OD1 2.94Å; Y170-N173 PolarHBondContact O-N 3.29Å
174G90.3Very high86.9Confident2 Ų278.9 Ų78.92%0.02137%0.369CS..THydrogen-bonded Turntrans-94.911.1-176.400000114.9Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.05Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.48Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.17Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.42Å; G174-T177 PolarHBondContact O-N 2.9Å; G174-T177 PolarHBondContact O-OG1 3.1Å; G174-L178 PolarHBondContact O-N 3.3Å
175K87.6Confident86.2Confident102 Ų10283.1 Ų83.144%0.44339%0.387SS..Hα-helixtrans-48.6-44.3-168.1-175.1173.2-173.41710114.3L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 2.87Å; L171-K175 PolarHBondContact O-N 3.38Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 2.97Å; E172-K175 IonicContact OE1-NZ 3.92Å; K175-T177 PolarHBondContact O-N 3.5Å; K175-Q179 WeakPolarHBondContact O-CB 3.32Å; K175-Q179 PolarHBondContact O-N 3.17Å
176E82.1Confident85.5Confident160 Ų16080.4 Ų80.475%0.74837%0.374SS*.Hα-helixtrans-68-20.3-179.5-61.7-171.3166.200114G174 R180G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.17Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.49Å; E176-R180 PolarHBondContact O-NE 2.88Å; E176-R180 VanDerWaalsContact O-NE 3.12Å
177T80.6Confident84.7Confident86 Ų8681.9 Ų81.953%0.52839%0.385SS..Hα-helixtrans-109-38.6-176.1570000113.3W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.42Å; G174-T177 PolarHBondContact O-N 2.9Å; G174-T177 PolarHBondContact O-OG1 3.1Å; K175-T177 PolarHBondContact O-N 3.5Å
178L78.1Confident83.8Confident17 Ų1787.8 Ų87.89%0.08941%0.413CS..Hα-helixtrans-89.3-26.2-173.5-63.3174.2000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; T30-L178 HydrophobicContact CG2-CD2 4.09Å; W50-L178 HydrophobicContact CD2-CD1 4.46Å; W50-L178 HydrophobicContact CH2-CD1 4.45Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å; L171-L178 HydrophobicContact CD2-CB 4.17Å; L171-L178 HydrophobicContact CD2-CD1 4.08Å; G174-L178 PolarHBondContact O-N 3.3Å
179Q72.2Confident82.9Confident67 Ų6785.7 Ų85.731%0.31341%0.411SS..SBendtrans-105.122.3-176.4-57.5-179.68.700112.8L171 K175 T181L171-Q179 PolarHBondContact O-NE2 2.98Å; K175-Q179 WeakPolarHBondContact O-CB 3.32Å; K175-Q179 PolarHBondContact O-N 3.17Å; Q179-T181 PolarHBondContact O-N 3.06Å
180R65.6Low81.8Confident208 Ų20883 Ų8379%0.78541%0.408SS*.  trans-80.818-177.7-103.1-176.5179.2175.93.5115.1E176E176-R180 WeakPolarHBondContact O-CD 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.49Å; E176-R180 PolarHBondContact O-NE 2.88Å; E176-R180 VanDerWaalsContact O-NE 3.12Å
181T48.4Very low80.5Confident199 Ų19990.5 Ų90.5100%1.22145%0.445SS*.  trans-116.6017943.30000111.7Q179Q179-T181 PolarHBondContact O-N 3.06Å

Retrieved 181 of 181 residues in 1042.4 ms (Link to these results)

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