A0A060VCX3_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCX3, Species HUMAN (Homo sapiens, Human), Gene HLA-C, 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
1S93.9Very high98.2Very high101 Ų10138.6 Ų38.671%0.70621%0.21SC*.  0152.90420000107.1V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.42Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.28Å
2H97.6Very high98.2Very high76 Ų7637 Ų3735%0.35220%0.203SC..EExtended strand (participates in β ladder)trans-136.7162.6179.7-65.4-78000110.2D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.14Å; H2-D28 IonicContact CG-OD2 2.62Å; H2-D28 IonicContact ND1-OD1 2.77Å; H2-D28 IonicContact ND1-OD2 3.42Å; H2-D28 PolarHBondContact ND1-OD2 3.17Å; H2-D101 CarbonylContact O-C 3.49Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; H2-V102 HydrophobicContact CB-CG2 4.01Å; H2-V102 PolarHBondContact N-O 2.95Å; H2-V102 PolarHBondContact O-N 2.85Å; H2-L167 HydrophobicContact CB-CD1 4.3Å; H2-L167 HydrophobicContact CB-CD2 4.38Å; H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 4.07Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å
3S98.4Very high98Very high27 Ų2739.2 Ų39.219%0.18921%0.207CC..EExtended strand (participates in β ladder)trans-136.1151.7178.4640000111.6V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.45Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 3.05Å; S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.29Å
4M98.7Very high97.7Very high0 Ų040.5 Ų40.50%022%0.218CC..EExtended strand (participates in β ladder)trans-125.3126.2166.1-172.5169.960.700108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.15Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 4.01Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.17Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.38Å; M4-C100 PolarHBondContact N-O 3.44Å; M4-C100 PolarHBondContact O-N 3.13Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.5Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; M4-W166 HydrophobicContact CE-CB 4.06Å; M4-W166 HydrophobicContact SD-CB 4.38Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.47Å; M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.62Å
5R98.7Very high97.4Very high49 Ų4943.9 Ų43.919%0.18527%0.266CS..EExtended strand (participates in β ladder)trans-131.9134.7-178.2-61.9-64.1-17998.910.5110.8F7 G25 Y26 M97 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 4Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.39Å; R5-Y26 PolarHBondContact N-O 2.74Å; R5-Y26 PolarHBondContact O-N 2.79Å; R5-M97 PolarHBondContact NH1-SD 3.16Å; R5-M97 VanDerWaalsContact NH1-SD 3.37Å; R5-D101 IonicContact CZ-OD1 2.76Å; R5-D101 IonicContact NE-OD1 3.63Å; R5-D101 PolarHBondContact NE-OD1 2.86Å; R5-D101 IonicContact NH2-OD1 3.78Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 3.51Å; R5-D101 PolarHBondContact NH2-OD2 2.82Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.46Å; R5-Y112 PolarHBondContact NH2-OH 3.21Å; R5-Y112 VanDerWaalsContact NH2-OH 3.17Å
6Y98.8Very high97.1Very high7 Ų754.5 Ų54.53%0.02730%0.3CS..EExtended strand (participates in β ladder)trans-112.1139.9168.6-69.6-93.5000109.5M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.15Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 4.01Å; Y6-Y8 HydrophobicContact CD1-CE1 4.35Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.32Å; Y6-V24 WeakPolarHBondContact CA-O 3.18Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.37Å; Y6-V33 HydrophobicContact CE1-CG1 3.93Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 HydrophobicContact CD2-CE1 4.48Å; Y6-Y98 AromaticContact CD2-CE2 3.83Å; Y6-Y98 HydrophobicContact CD2-CE2 3.83Å; Y6-Y98 AromaticContact CD2-CZ 3.78Å; Y6-Y98 HydrophobicContact CG-CE1 4.09Å; Y6-Y98 HydrophobicContact CG-CE2 4.25Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 3.16Å; Y6-Y98 PolarHBondContact O-N 2.85Å
7F98.8Very high96.8Very high84 Ų8454.8 Ų54.837%0.36832%0.319SS..EExtended strand (participates in β ladder)trans-125.5118.7176.3-57.4-97000108.9R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 4Å; F7-A23 WeakPolarHBondContact O-CA 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.95Å; F7-V24 PolarHBondContact O-N 3.27Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CE2 4.27Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CE2 4.46Å; F7-R96 CarbonylContact C-O 3.55Å; F7-R96 WeakPolarHBondContact CA-O 3.48Å; F7-M97 HydrophobicContact CD1-CB 3.9Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.03Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.91Å
8Y98.8Very high96.7Very high8 Ų856.7 Ų56.73%0.03132%0.324CS..EExtended strand (participates in β ladder)trans-108.2140.6175.1-57.8-19000109.2Y6 F21 I22 A23 Y66 Q69 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.35Å; Y8-F21 HydrophobicContact CD1-CZ 4.17Å; Y8-F21 HydrophobicContact CD2-CE2 4.46Å; Y8-F21 HydrophobicContact CD2-CZ 4.25Å; Y8-F21 HydrophobicContact CG-CE2 4.16Å; Y8-F21 AromaticContact CG-CZ 3.93Å; Y8-F21 HydrophobicContact CG-CZ 3.93Å; Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.26Å; Y8-A23 HydrophobicContact CD1-CB 3.28Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.34Å; Y8-Y66 HydrophobicContact CE1-CD1 4.11Å; Y8-Y66 AromaticContact CE1-CE1 3.85Å; Y8-Y66 HydrophobicContact CE1-CE1 3.85Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.06Å; Y8-Q69 HydrophobicContact CD2-CG 3.53Å; Y8-Q69 HydrophobicContact CE2-CB 4.33Å; Y8-Q69 HydrophobicContact CE2-CG 3.7Å; Y8-Q69 HydrophobicContact CG-CG 4.46Å; Y8-Q95 CarbonylContact O-C 3.44Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.43Å; Y8-R96 PolarHBondContact N-O 2.85Å; Y8-R96 PolarHBondContact O-N 2.9Å; Y8-Y98 HydrophobicContact CD2-CE1 4.03Å; Y8-Y98 HydrophobicContact CE1-CE1 4.1Å; Y8-Y98 HydrophobicContact CE2-CD1 4.39Å; Y8-Y98 AromaticContact CE2-CE1 3.43Å; Y8-Y98 HydrophobicContact CE2-CE1 3.43Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.43Å; Y8-Y98 AromaticContact CZ-CE1 3.5Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.5Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 3.43Å
9T98.9Very high96.8Very high37 Ų3754.9 Ų54.923%0.22732%0.315CS..EExtended strand (participates in β ladder)trans-138.3124.4176.2-63.90000108.1V11 F21 I22 I93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4.04Å; T9-F21 WeakPolarHBondContact O-CA 3.21Å; T9-I22 PolarHBondContact N-O 3.29Å; T9-I22 PolarHBondContact O-N 3.01Å; T9-I93 HydrophobicContact CG2-CG2 3.93Å; T9-I94 WeakPolarHBondContact CA-O 3.33Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å
10A98.8Very high96.8Very high1 Ų154.2 Ų54.21%0.00831%0.309CS..EExtended strand (participates in β ladder)trans-119.9124.1171.900000110.4H20 F21 D73 L77 I93 I94A10-H20 CarbonylContact C-O 3.56Å; A10-H20 WeakPolarHBondContact CA-O 3.24Å; A10-F21 HydrophobicContact CB-CD2 4.19Å; A10-D73 HydrophobicContact CB-CB 3.61Å; A10-L77 HydrophobicContact CB-CD1 3.98Å; A10-I93 WeakPolarHBondContact O-CA 3.13Å; A10-I94 HydrophobicContact CB-CG2 3.73Å; A10-I94 PolarHBondContact N-O 2.82Å; A10-I94 PolarHBondContact O-N 2.7Å
11V98.6Very high96.9Very high35 Ų3551.8 Ų51.821%0.21230%0.295CS..EExtended strand (participates in β ladder)trans-113117.3-179.1-176.10000109.6T9 P19 H20 H92 I93T9-V11 HydrophobicContact CG2-CG2 4.04Å; V11-P19 CarbonylContact O-C 3.47Å; V11-P19 WeakPolarHBondContact O-CA 3.49Å; V11-P19 WeakPolarHBondContact O-CB 3.22Å; V11-H20 PolarHBondContact N-O 3.48Å; V11-H20 PolarHBondContact O-N 2.77Å; V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.27Å; V11-I93 HydrophobicContact CB-CG1 4.33Å; V11-I93 HydrophobicContact CG1-CD1 4.48Å; V11-I93 HydrophobicContact CG1-CG1 3.98Å; V11-I93 HydrophobicContact CG2-CD1 4.16Å; V11-I93 HydrophobicContact CG2-CG1 3.9Å; V11-I93 HydrophobicContact CG2-CG2 4.21Å
12S98.1Very high97.2Very high19 Ų1949 Ų4913%0.13327%0.271CS..  trans-70142.6173.875.90000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.34Å; S12-S91 PolarHBondContact O-OG 3.34Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.82Å; S12-H92 PolarHBondContact OG-O 2.89Å
13R96.4Very high97.2Very high66 Ų6645.3 Ų45.325%0.24926%0.255CS..  trans-133.775.9-175.9-57.8178.4-71.4-170.7-7.3110.6G15 R16 E18 H20 D38R13-G15 PolarHBondContact O-N 3.02Å; R13-R16 HydrophobicContact CB-CB 4.03Å; R13-R16 PolarHBondContact O-N 3.35Å; R13-E18 PolarHBondContact NE-O 2.85Å; R13-E18 VanDerWaalsContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 2.94Å; R13-H20 VanDerWaalsContact CZ-CB 3.47Å; R13-D38 IonicContact CZ-OD1 3.69Å; R13-D38 IonicContact CZ-OD2 3.65Å; R13-D38 IonicContact NH1-OD1 3.86Å; R13-D38 IonicContact NH1-OD2 3.55Å; R13-D38 PolarHBondContact NH1-OD2 2.87Å; R13-D38 IonicContact NH2-OD1 2.82Å; R13-D38 PolarHBondContact NH2-OD1 2.77Å; R13-D38 IonicContact NH2-OD2 2.85Å; R13-D38 PolarHBondContact NH2-OD2 3.03Å
14P94Very high97.2Very high57 Ų5745.1 Ų45.137%0.3725%0.252SS..THydrogen-bonded Turntrans-50.1129.1-178.1-26.634.5000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.75Å; P14-E88 WeakPolarHBondContact CB-O 3.16Å; P14-E88 VanDerWaalsContact CG-O 3.31Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.41Å
15G92.6Very high97.2Very high91 Ų9145.1 Ų45.194%0.93825%0.252SS*.THydrogen-bonded Turntrans73.51.8-178.300000116R13R13-G15 PolarHBondContact O-N 3.02Å
16R93.1Very high97.2Very high214 Ų21446.1 Ų46.181%0.80826%0.256SS*.SBendtrans-123.323.5-179.6-57.1-174.8-178.3177.70.4113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.03Å; R13-R16 PolarHBondContact O-N 3.35Å; P14-R16 PolarHBondContact O-N 2.75Å
17G91.9Very high97.2Very high60 Ų6045.8 Ų45.862%0.61926%0.255SS*.SBendtrans93.3-150.6176.200000113.8
18E94.8Very high97.1Very high88 Ų8844 Ų4441%0.41125%0.249SC..SBendtrans-72.6156.5-176.7-65.9-56.915800112.8R13 H20 R74R13-E18 PolarHBondContact NE-O 2.85Å; R13-E18 VanDerWaalsContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 2.94Å; E18-H20 PolarHBondContact O-N 2.87Å; E18-R74 VanDerWaalsContact CD-NE 3.31Å; E18-R74 IonicContact OE1-CZ 3.09Å; E18-R74 IonicContact OE1-NE 3.41Å; E18-R74 PolarHBondContact OE1-NE 3.27Å; E18-R74 IonicContact OE1-NH1 3.88Å; E18-R74 IonicContact OE1-NH2 3.62Å; E18-R74 PolarHBondContact OE1-NH2 2.92Å; E18-R74 WeakPolarHBondContact OE2-CD 3.36Å; E18-R74 IonicContact OE2-CZ 3.18Å; E18-R74 IonicContact OE2-NE 2.62Å; E18-R74 PolarHBondContact OE2-NE 3.28Å; E18-R74 IonicContact OE2-NH2 3.82Å; E18-R74 PolarHBondContact OE2-NH2 2.86Å
19P97.4Very high97Very high24 Ų2451.3 Ų51.316%0.15629%0.289CS..PPolyproline II helixtrans-52.9138.2172.5-25.935.4000112V11 F21 R74 L77V11-P19 CarbonylContact O-C 3.47Å; V11-P19 WeakPolarHBondContact O-CA 3.49Å; V11-P19 WeakPolarHBondContact O-CB 3.22Å; P19-F21 PolarHBondContact O-N 2.9Å; P19-R74 HydrophobicContact CG-CB 4.25Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.74Å
20H98.6Very high96.9Very high40 Ų4052.2 Ų52.219%0.18530%0.295CS..EExtended strand (participates in β ladder)trans-74.4121.1171.8-172.7-167.5000108.4A10 V11 R13 E18 D36 S37 D38A10-H20 CarbonylContact C-O 3.56Å; A10-H20 WeakPolarHBondContact CA-O 3.24Å; V11-H20 PolarHBondContact N-O 3.48Å; V11-H20 PolarHBondContact O-N 2.77Å; R13-H20 VanDerWaalsContact CZ-CB 3.47Å; E18-H20 PolarHBondContact O-N 2.87Å; H20-D36 IonicContact CD2-OD1 3.5Å; H20-D36 IonicContact CE1-OD1 3.83Å; H20-D36 IonicContact NE2-OD1 2.74Å; H20-D36 PolarHBondContact NE2-OD1 3.06Å; H20-D36 IonicContact NE2-OD2 3.65Å; H20-S37 PolarHBondContact CD2-OG 3.26Å; H20-D38 VanDerWaalsContact CD2-CG 3.42Å; H20-D38 IonicContact CD2-OD1 3.19Å; H20-D38 PolarHBondContact CD2-OD1 3.43Å; H20-D38 IonicContact CD2-OD2 2.89Å; H20-D38 IonicContact CG-OD2 3.65Å; H20-D38 IonicContact NE2-OD2 3.48Å
21F98.8Very high96.8Very high3 Ų354.4 Ų54.41%0.01330%0.304CS..EExtended strand (participates in β ladder)trans-111.9126.2176.8176.6-90.8000110.7Y8 T9 A10 P19 A23 F35 S37 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CZ 4.17Å; Y8-F21 HydrophobicContact CD2-CE2 4.46Å; Y8-F21 HydrophobicContact CD2-CZ 4.25Å; Y8-F21 HydrophobicContact CG-CE2 4.16Å; Y8-F21 AromaticContact CG-CZ 3.93Å; Y8-F21 HydrophobicContact CG-CZ 3.93Å; T9-F21 WeakPolarHBondContact O-CA 3.21Å; A10-F21 HydrophobicContact CB-CD2 4.19Å; P19-F21 PolarHBondContact O-N 2.9Å; F21-A23 HydrophobicContact CE1-CB 3.72Å; F21-A23 HydrophobicContact CZ-CB 3.91Å; F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.73Å; F21-F35 HydrophobicContact CD1-CE1 3.73Å; F21-F35 AromaticContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CE1 4.18Å; F21-S37 PolarHBondContact N-OG 3.36Å; F21-S37 WeakPolarHBondContact O-CB 3.45Å; F21-S37 PolarHBondContact O-N 2.89Å; F21-S37 PolarHBondContact O-OG 2.92Å; F21-Q69 HydrophobicContact CE2-CB 4.26Å; F21-Q69 HydrophobicContact CE2-CG 3.75Å; F21-Q69 HydrophobicContact CZ-CB 4Å; F21-Q69 HydrophobicContact CZ-CG 3.85Å; F21-A70 HydrophobicContact CB-CB 3.77Å; F21-A70 HydrophobicContact CD1-CB 3.87Å; F21-A70 HydrophobicContact CD2-CB 4.08Å; F21-A70 HydrophobicContact CE1-CB 4.49Å; F21-A70 HydrophobicContact CG-CB 3.63Å; F21-D73 VanDerWaalsContact CE2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å
22I98.8Very high96.8Very high42 Ų4252.7 Ų52.722%0.21529%0.294CS..EExtended strand (participates in β ladder)trans-121.2135172.3-61.1174.2000108.2Y8 T9 V24 F35Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.26Å; T9-I22 PolarHBondContact N-O 3.29Å; T9-I22 PolarHBondContact O-N 3.01Å; I22-V24 HydrophobicContact CG2-CG1 4.19Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å
23A98.8Very high96.8Very high0 Ų051.8 Ų51.80%029%0.288CS..EExtended strand (participates in β ladder)trans-123.2137167.900000110.3F7 Y8 F21 R34 F35 Y66F7-A23 WeakPolarHBondContact O-CA 3.41Å; Y8-A23 HydrophobicContact CD1-CB 3.28Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.34Å; F21-A23 HydrophobicContact CE1-CB 3.72Å; F21-A23 HydrophobicContact CZ-CB 3.91Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.41Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 2.89Å; A23-F35 PolarHBondContact O-N 3.42Å; A23-Y66 HydrophobicContact CB-CD1 3.57Å; A23-Y66 HydrophobicContact CB-CE1 3.67Å; A23-Y66 HydrophobicContact CB-CG 4.33Å
24V98.9Very high96.9Very high22 Ų2252.1 Ų52.113%0.13329%0.289CS..EExtended strand (participates in β ladder)trans-133.7146.3172.6-62.80000109.9Y6 F7 I22 Y26 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.32Å; Y6-V24 WeakPolarHBondContact CA-O 3.18Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.95Å; F7-V24 PolarHBondContact O-N 3.27Å; I22-V24 HydrophobicContact CG2-CG1 4.19Å; V24-Y26 HydrophobicContact CB-CE2 4.16Å; V24-Y26 HydrophobicContact CG2-CD2 4.47Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; V24-V33 WeakPolarHBondContact CA-O 3.35Å; V24-R34 HydrophobicContact CG1-CG 4.26Å
25G98.7Very high97.1Very high0 Ų049.6 Ų49.60%027%0.272CS..EExtended strand (participates in β ladder)trans-127.8143176.800000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.39Å; G25-Q31 WeakPolarHBondContact O-CA 3.3Å; G25-F32 VanDerWaalsContact C-CE1 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 3.17Å; G25-V33 PolarHBondContact N-O 3.26Å; G25-V33 PolarHBondContact O-N 3.16Å
26Y98.7Very high97.4Very high71 Ų7146.9 Ų46.928%0.27824%0.236SC..EExtended strand (participates in β ladder)trans-127.1140.7-178.3-71.5-99.9000110.3M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.17Å; R5-Y26 PolarHBondContact N-O 2.74Å; R5-Y26 PolarHBondContact O-N 2.79Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CE2 4.27Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CE2 4.46Å; V24-Y26 HydrophobicContact CB-CE2 4.16Å; V24-Y26 HydrophobicContact CG2-CD2 4.47Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; Y26-T30 WeakPolarHBondContact CA-O 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.29Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.17Å; Y26-Q31 HydrophobicContact CE2-CB 4.37Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å
27V98.2Very high97.7Very high0 Ų038.3 Ų38.30%021%0.209CC..EExtended strand (participates in β ladder)trans-109.7119.8158.6170.90000105.8S3 M4 D29 T30 F32 W50 L167 Y170 L171S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 3.37Å; V27-T30 PolarHBondContact N-O 3.39Å; V27-T30 PolarHBondContact O-N 3.44Å; V27-F32 HydrophobicContact CG2-CD1 3.96Å; V27-F32 HydrophobicContact CG2-CE1 4.05Å; V27-W50 HydrophobicContact CB-CH2 4.18Å; V27-W50 HydrophobicContact CB-CZ2 4.18Å; V27-W50 HydrophobicContact CG2-CH2 3.73Å; V27-W50 HydrophobicContact CG2-CZ2 4.25Å; V27-L167 HydrophobicContact CG1-CD1 3.73Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 3.84Å; V27-Y170 HydrophobicContact CG2-CG 4.32Å; V27-L171 HydrophobicContact CG1-CD2 3.89Å; V27-L171 HydrophobicContact CG1-CG 4.43Å
28D96.5Very high98Very high47 Ų4739.4 Ų39.425%0.25120%0.201SC..THydrogen-bonded Turntrans47.7-125.3-163.7-56.4-39.5000110.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.14Å; H2-D28 IonicContact CG-OD2 2.62Å; H2-D28 IonicContact ND1-OD1 2.77Å; H2-D28 IonicContact ND1-OD2 3.42Å; H2-D28 PolarHBondContact ND1-OD2 3.17Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 3.05Å
29D95.7Very high98.1Very high160 Ų16036.9 Ų36.986%0.85620%0.195SC*.THydrogen-bonded Turntrans-93.28.1179.1-60.3-55.3000113.4V27V27-D29 PolarHBondContact O-N 3.37Å
30T96.6Very high98.1Very high57 Ų5741.3 Ų41.335%0.3523%0.234SC..EExtended strand (participates in β ladder)trans-101.7114.6-176.8-59.10000111.7Y26 V27 F32 A48Y26-T30 WeakPolarHBondContact CA-O 3.48Å; V27-T30 PolarHBondContact N-O 3.39Å; V27-T30 PolarHBondContact O-N 3.44Å; T30-F32 PolarHBondContact O-N 3.47Å; T30-A48 HydrophobicContact CG2-CB 4.46Å
31Q98.1Very high98Very high46 Ų4643 Ų4322%0.21525%0.25CC..EExtended strand (participates in β ladder)trans-66126.5173-166.4-174.66.700110.2G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.3Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.29Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.17Å; Y26-Q31 HydrophobicContact CE2-CB 4.37Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å; Q31-V33 PolarHBondContact NE2-O 2.99Å; Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.27Å; Q31-R47 CarbonylContact O-C 3.46Å; Q31-R47 WeakPolarHBondContact O-CB 3.39Å
32F97.8Very high97.9Very high0 Ų044.7 Ų44.70%026%0.261CS..EExtended strand (participates in β ladder)trans-118.1-19.7-179.978.3-87.4000114.3M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.37Å; G25-F32 VanDerWaalsContact C-CE1 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 3.17Å; V27-F32 HydrophobicContact CG2-CD1 3.96Å; V27-F32 HydrophobicContact CG2-CE1 4.05Å; T30-F32 PolarHBondContact O-N 3.47Å; F32-R47 PolarHBondContact O-N 3.47Å; F32-A48 HydrophobicContact CB-CB 4.09Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 3.93Å; F32-W50 AromaticContact CD1-CH2 3.99Å; F32-W50 HydrophobicContact CD1-CH2 3.99Å; F32-W50 AromaticContact CD2-CH2 3.81Å; F32-W50 HydrophobicContact CD2-CH2 3.81Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.11Å; F32-V51 HydrophobicContact CB-CG1 4.44Å; F32-V51 HydrophobicContact CD2-CB 4.35Å; F32-V51 HydrophobicContact CD2-CG1 4.46Å; F32-V51 HydrophobicContact CD2-CG2 4.07Å; F32-V51 VanDerWaalsContact O-CG1 3.23Å; F32-V51 WeakPolarHBondContact O-CG1 3.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.34Å; F32-Y170 AromaticContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CE2-CE2 3.7Å; F32-Y170 AromaticContact CE2-CZ 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.27Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å
33V98.4Very high97.9Very high0 Ų049.7 Ų49.70%028%0.278CS..EExtended strand (participates in β ladder)trans-141.7147.9179.164.50000111.8Y6 V24 G25 Q31 E45 W59 Y66Y6-V33 HydrophobicContact CE1-CG1 3.93Å; V24-V33 WeakPolarHBondContact CA-O 3.35Å; G25-V33 PolarHBondContact N-O 3.26Å; G25-V33 PolarHBondContact O-N 3.16Å; Q31-V33 PolarHBondContact NE2-O 2.99Å; V33-E45 WeakPolarHBondContact CA-O 3.33Å; V33-W59 HydrophobicContact CG2-CZ3 3.99Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.3Å; V33-Y66 HydrophobicContact CG2-CE2 4.23Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.22Å
34R98.6Very high97.8Very high73 Ų7350 Ų5028%0.27528%0.28SS..EExtended strand (participates in β ladder)trans-137.6146.3170.8-177.8176.7174.490.64.9110.3A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CG 4.26Å; R34-D36 IonicContact CZ-OD2 2.75Å; R34-D36 IonicContact NH2-OD2 3.7Å; R34-D36 PolarHBondContact NH2-OD2 2.79Å; R34-E45 PolarHBondContact N-O 3.02Å; R34-E45 PolarHBondContact O-N 3.26Å; R34-R47 HydrophobicContact CB-CG 3.82Å
35F98.8Very high97.8Very high4 Ų452.4 Ų52.42%0.01829%0.29CS..EExtended strand (participates in β ladder)trans-134.7141.8163.3173.4-81.8000108.4F21 I22 A23 P42 R43 T63 Y66 K67F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.73Å; F21-F35 HydrophobicContact CD1-CE1 3.73Å; F21-F35 AromaticContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CE1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 2.89Å; A23-F35 PolarHBondContact O-N 3.42Å; F35-P42 HydrophobicContact CE2-CB 3.91Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; F35-R43 VanDerWaalsContact CD2-C 3.46Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; F35-T63 HydrophobicContact CE2-CG2 4.49Å; F35-Y66 HydrophobicContact CB-CD1 4.43Å; F35-Y66 HydrophobicContact CB-CD2 3.49Å; F35-Y66 VanDerWaalsContact CB-CD2 3.49Å; F35-Y66 HydrophobicContact CB-CE2 3.96Å; F35-Y66 HydrophobicContact CB-CG 3.77Å; F35-Y66 HydrophobicContact CD1-CG 4.39Å; F35-Y66 AromaticContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CG 4.04Å; F35-Y66 AromaticContact CG-CD2 3.76Å; F35-Y66 HydrophobicContact CG-CD2 3.76Å; F35-Y66 AromaticContact CG-CG 3.82Å; F35-Y66 HydrophobicContact CG-CG 3.82Å; F35-K67 HydrophobicContact CE2-CG 4.33Å; F35-K67 HydrophobicContact CZ-CG 4.11Å
36D98.8Very high97.7Very high33 Ų3354.7 Ų54.718%0.17631%0.305CS..EExtended strand (participates in β ladder)trans-136.6119.1178.8-163.9-36.9000109.3H20 R34 D38 A39H20-D36 IonicContact CD2-OD1 3.5Å; H20-D36 IonicContact CE1-OD1 3.83Å; H20-D36 IonicContact NE2-OD1 2.74Å; H20-D36 PolarHBondContact NE2-OD1 3.06Å; H20-D36 IonicContact NE2-OD2 3.65Å; R34-D36 IonicContact CZ-OD2 2.75Å; R34-D36 IonicContact NH2-OD2 3.7Å; R34-D36 PolarHBondContact NH2-OD2 2.79Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 3.23Å; D36-A39 HydrophobicContact CB-CB 4.34Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 3.4Å
37S98.4Very high97.7Very high35 Ų3558 Ų5825%0.24532%0.317CS..THydrogen-bonded Turntrans-68.9-20.8-177.770.40000113.6H20 F21 P42H20-S37 PolarHBondContact CD2-OG 3.26Å; F21-S37 PolarHBondContact N-OG 3.36Å; F21-S37 WeakPolarHBondContact O-CB 3.45Å; F21-S37 PolarHBondContact O-N 2.89Å; F21-S37 PolarHBondContact O-OG 2.92Å; S37-P42 WeakPolarHBondContact O-CG 3.21Å
38D97.8Very high97.5Very high82 Ų8258.1 Ų58.144%0.43932%0.318SS..THydrogen-bonded Turntrans-91.3-4.2-179-77.814.2000112.4R13 H20 D36R13-D38 IonicContact CZ-OD1 3.69Å; R13-D38 IonicContact CZ-OD2 3.65Å; R13-D38 IonicContact NH1-OD1 3.86Å; R13-D38 IonicContact NH1-OD2 3.55Å; R13-D38 PolarHBondContact NH1-OD2 2.87Å; R13-D38 IonicContact NH2-OD1 2.82Å; R13-D38 PolarHBondContact NH2-OD1 2.77Å; R13-D38 IonicContact NH2-OD2 2.85Å; R13-D38 PolarHBondContact NH2-OD2 3.03Å; H20-D38 VanDerWaalsContact CD2-CG 3.42Å; H20-D38 IonicContact CD2-OD1 3.19Å; H20-D38 PolarHBondContact CD2-OD1 3.43Å; H20-D38 IonicContact CD2-OD2 2.89Å; H20-D38 IonicContact CG-OD2 3.65Å; H20-D38 IonicContact NE2-OD2 3.48Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 3.23Å
39A97.6Very high97.4Very high35 Ų3559.5 Ų59.529%0.28933%0.329SS..SBendtrans-60.5149.8173.600000111D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.34Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 3.4Å; A39-S41 PolarHBondContact O-N 2.83Å; A39-S41 VanDerWaalsContact O-N 3.13Å; A39-P42 WeakPolarHBondContact O-CD 3.31Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.36Å
40A97.1Very high97.2Very high117 Ų11752.2 Ų52.297%0.96729%0.29SS*.SBendtrans-58.9-29.6179.200000113
41S96.5Very high97.1Very high75 Ų7549.5 Ų49.552%0.52427%0.273SS..SBendtrans-134.387.9172-173.10000109.4A39 R43A39-S41 PolarHBondContact O-N 2.83Å; A39-S41 VanDerWaalsContact O-N 3.13Å; S41-R43 PolarHBondContact O-N 2.89Å; S41-R43 VanDerWaalsContact O-N 3.1Å
42P97.4Very high96.9Very high39 Ų3953.2 Ų53.225%0.25329%0.291SS..  trans-65.1111.1-175.2-24.235.7000112.3F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.91Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; S37-P42 WeakPolarHBondContact O-CG 3.21Å; A39-P42 WeakPolarHBondContact O-CD 3.31Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.36Å; P42-K67 WeakPolarHBondContact O-CE 3.41Å; P42-K67 PolarHBondContact O-NZ 3.2Å
43R98.1Very high96.6Very high148 Ų14858.9 Ų58.956%0.55832%0.317SS*.  trans-148.3161.5177.463.1-175.9167.7179.9-2.9111.1F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.46Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; S41-R43 PolarHBondContact O-N 2.89Å; S41-R43 VanDerWaalsContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 4.34Å; R43-T63 HydrophobicContact CB-CG2 4.18Å
44G97.9Very high96.5Very high5 Ų559.5 Ų59.55%0.05232%0.32CS..  trans-66.5130.2169.500000109.9T63G44-T63 PolarHBondContact N-OG1 3.43Å
45E97.7Very high96.4Very high74 Ų7457.4 Ų57.435%0.34632%0.322SS..EExtended strand (participates in β ladder)trans-119.3133.5-177.8-64.1-175.915900110.4V33 R34 R43V33-E45 WeakPolarHBondContact CA-O 3.33Å; R34-E45 PolarHBondContact N-O 3.02Å; R34-E45 PolarHBondContact O-N 3.26Å; R43-E45 HydrophobicContact CG-CG 4.34Å
46P97.6Very high96.3Very high48 Ų4861.3 Ų61.331%0.31235%0.347SS..EExtended strand (participates in β ladder)trans-66139.8173.128.4-33.7000110.4V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.64Å; P46-E52 HydrophobicContact CB-CG 3.72Å; P46-E52 HydrophobicContact CG-CG 3.91Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 3.73Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.17Å
47R97.6Very high96.2Very high139 Ų13966.6 Ų66.653%0.52537%0.371SS..  trans-120.2-1.7174.8-57.4-58.7-60170.32.1112.8Q31 F32 R34Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.27Å; Q31-R47 CarbonylContact O-C 3.46Å; Q31-R47 WeakPolarHBondContact O-CB 3.39Å; F32-R47 PolarHBondContact O-N 3.47Å; R34-R47 HydrophobicContact CB-CG 3.82Å
48A94.6Very high96.1Very high3 Ų365.4 Ų65.43%0.02536%0.361CS..SBendtrans-137.8143175.200000111.1T30 F32 W50 V51T30-A48 HydrophobicContact CG2-CB 4.46Å; F32-A48 HydrophobicContact CB-CB 4.09Å; A48-W50 HydrophobicContact CB-CD2 4.18Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.2Å; A48-W50 VanDerWaalsContact O-N 3.16Å; A48-V51 WeakPolarHBondContact O-CG1 3.47Å; A48-V51 PolarHBondContact O-N 3.42Å
49P93.3Very high96.1Very high76 Ų7663.2 Ų63.249%0.49435%0.347SS..THydrogen-bonded Turntrans-60.5-29.1-176-26.634.9000114.7V51 E52P49-V51 VanDerWaalsContact C-N 3.29Å; P49-V51 PolarHBondContact O-N 3.04Å; P49-E52 PolarHBondContact O-N 3.43Å
50W92.4Very high96.2Very high8 Ų866.7 Ų66.73%0.0336%0.36CS..THydrogen-bonded Turntrans-76-13.9-177.252.9-106.9000113.7V27 F32 A48 Q53 Y170 N173V27-W50 HydrophobicContact CB-CH2 4.18Å; V27-W50 HydrophobicContact CB-CZ2 4.18Å; V27-W50 HydrophobicContact CG2-CH2 3.73Å; V27-W50 HydrophobicContact CG2-CZ2 4.25Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 3.93Å; F32-W50 AromaticContact CD1-CH2 3.99Å; F32-W50 HydrophobicContact CD1-CH2 3.99Å; F32-W50 AromaticContact CD2-CH2 3.81Å; F32-W50 HydrophobicContact CD2-CH2 3.81Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.11Å; A48-W50 HydrophobicContact CB-CD2 4.18Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.2Å; A48-W50 VanDerWaalsContact O-N 3.16Å; W50-Q53 WeakPolarHBondContact O-CG 3.48Å; W50-Y170 HydrophobicContact CE3-CD1 4.2Å; W50-Y170 HydrophobicContact CE3-CG 4.4Å; W50-Y170 HydrophobicContact CH2-CD1 4.44Å; W50-Y170 HydrophobicContact CH2-CD2 4.42Å; W50-Y170 HydrophobicContact CH2-CG 4.01Å; W50-Y170 VanDerWaalsContact CZ3-CB 3.5Å; W50-Y170 AromaticContact CZ3-CD1 3.52Å; W50-Y170 HydrophobicContact CZ3-CD1 3.52Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 HydrophobicContact CZ3-CE1 4.27Å; W50-Y170 AromaticContact CZ3-CG 3.49Å; W50-Y170 HydrophobicContact CZ3-CG 3.49Å; W50-Y170 VanDerWaalsContact CZ3-CG 3.49Å; W50-N173 HydrophobicContact CB-CB 4.38Å
51V95.3Very high96.2Very high0 Ų066.1 Ų66.10%033%0.333CS..THydrogen-bonded Turntrans-94.1-15.8173.171.10000112.1F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CB-CG1 4.44Å; F32-V51 HydrophobicContact CD2-CB 4.35Å; F32-V51 HydrophobicContact CD2-CG1 4.46Å; F32-V51 HydrophobicContact CD2-CG2 4.07Å; F32-V51 VanDerWaalsContact O-CG1 3.23Å; F32-V51 WeakPolarHBondContact O-CG1 3.46Å; P46-V51 HydrophobicContact CB-CG1 3.64Å; A48-V51 WeakPolarHBondContact O-CG1 3.47Å; A48-V51 PolarHBondContact O-N 3.42Å; P49-V51 VanDerWaalsContact C-N 3.29Å; P49-V51 PolarHBondContact O-N 3.04Å; V51-Q53 PolarHBondContact O-N 2.81Å; V51-E54 HydrophobicContact CG2-CG 3.9Å; V51-E54 WeakPolarHBondContact O-CB 3.4Å; V51-E54 WeakPolarHBondContact O-CG 3.35Å; V51-E54 PolarHBondContact O-N 2.78Å; V51-Y58 HydrophobicContact CG2-CE1 4.16Å; V51-W59 HydrophobicContact CG1-CH2 4.09Å; V51-W59 HydrophobicContact CG1-CZ2 4.25Å; V51-W59 HydrophobicContact CG2-CH2 3.9Å; V51-W59 HydrophobicContact CG2-CZ2 3.9Å; V51-W59 WeakPolarHBondContact O-CZ2 3.18Å; V51-Y170 HydrophobicContact CG2-CE1 4.38Å
52E93.1Very high96.2Very high123 Ų12362.9 Ų62.958%0.57531%0.31SS*.THydrogen-bonded Turntrans-62.7-23.3178.3-67.5177.1-166.800113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.72Å; P46-E52 HydrophobicContact CG-CG 3.91Å; P49-E52 PolarHBondContact O-N 3.43Å; E52-E54 PolarHBondContact O-N 2.83Å
53Q92.6Very high96.3Very high119 Ų11961.6 Ų61.656%0.55630%0.301SS*.THydrogen-bonded Turntrans-72.7-11.3175.570.8-175.432.700113.9W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.48Å; V51-Q53 PolarHBondContact O-N 2.81Å; Q53-N173 PolarHBondContact NE2-ND2 3.01Å; Q53-N173 PolarHBondContact NE2-OD1 2.7Å
54E95.4Very high96.3Very high13 Ų1360.1 Ų60.16%0.06130%0.3CS..SBendtrans-67.5136.3174.7-63.9-62.6164.600110.8V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.9Å; V51-E54 WeakPolarHBondContact O-CB 3.4Å; V51-E54 WeakPolarHBondContact O-CG 3.35Å; V51-E54 PolarHBondContact O-N 2.78Å; E52-E54 PolarHBondContact O-N 2.83Å; E54-Y58 HydrophobicContact CB-CD1 3.43Å; E54-Y58 VanDerWaalsContact CB-CD1 3.43Å; E54-Y58 HydrophobicContact CB-CE1 4.01Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 3.95Å; E54-Y58 HydrophobicContact CG-CD2 4.46Å; E54-Y58 HydrophobicContact CG-CE1 4.1Å; E54-Y58 HydrophobicContact CG-CG 4.14Å; E54-W59 PolarHBondContact O-NE1 3.42Å; E54-W59 VanDerWaalsContact O-NE1 3.11Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 3.47Å; E54-R169 PolarHBondContact OE1-NE 2.92Å; E54-R169 IonicContact OE1-NH2 3.4Å; E54-R169 PolarHBondContact OE1-NH2 3.36Å; E54-R169 IonicContact OE2-CZ 3.94Å; E54-R169 IonicContact OE2-NE 3.69Å; E54-R169 IonicContact OE2-NH2 2.99Å; E54-R169 PolarHBondContact OE2-NH2 2.95Å; E54-N173 PolarHBondContact OE1-ND2 3.03Å
55G95.6Very high96.3Very high30 Ų3063.9 Ų63.931%0.30932%0.316SS..  trans-70.3169.3-175.700000114.4E57 Y58 W59G55-E57 PolarHBondContact O-N 2.76Å; G55-Y58 WeakPolarHBondContact O-CB 3.24Å; G55-Y58 PolarHBondContact O-N 3.06Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 VanDerWaalsContact O-CD1 3.29Å; G55-W59 PolarHBondContact O-N 2.77Å
56P96.6Very high96.3Very high85 Ų8560.4 Ų60.455%0.55230%0.299SS*.Hα-helixtrans-58.1-34.7-178.923.5-32.3000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.76Å; P56-W59 PolarHBondContact O-N 3.1Å; P56-W59 VanDerWaalsContact O-N 3.15Å; P56-D60 WeakPolarHBondContact O-CB 3.31Å; P56-D60 PolarHBondContact O-N 2.62Å
57E97.6Very high96.4Very high144 Ų14462.2 Ų62.267%0.67330%0.302SS*.Hα-helixtrans-63.5-34.1179.5-60.377.9-171.400112.3G55 R61G55-E57 PolarHBondContact O-N 2.76Å; E57-R61 VanDerWaalsContact O-CB 3.3Å; E57-R61 WeakPolarHBondContact O-CB 3.27Å; E57-R61 PolarHBondContact O-N 3.19Å; E57-R61 VanDerWaalsContact O-N 3.09Å
58Y97.1Very high96.4Very high11 Ų1164.8 Ų64.84%0.04331%0.312CS..Hα-helixtrans-64.8-50.5173.7167.2-91.8000110.1V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CD1 3.43Å; E54-Y58 VanDerWaalsContact CB-CD1 3.43Å; E54-Y58 HydrophobicContact CB-CE1 4.01Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 3.95Å; E54-Y58 HydrophobicContact CG-CD2 4.46Å; E54-Y58 HydrophobicContact CG-CE1 4.1Å; E54-Y58 HydrophobicContact CG-CG 4.14Å; G55-Y58 WeakPolarHBondContact O-CB 3.24Å; G55-Y58 PolarHBondContact O-N 3.06Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.76Å; Y58-D60 PolarHBondContact O-N 2.8Å; Y58-R61 PolarHBondContact O-N 3.11Å; Y58-E62 HydrophobicContact CD1-CG 4.4Å; Y58-E62 HydrophobicContact CD2-CG 4.22Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.76Å; Y58-W166 AromaticContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CZ2 4.27Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CZ2 4.48Å; Y58-W166 AromaticContact CE2-CZ3 3.7Å; Y58-W166 HydrophobicContact CE2-CZ3 3.7Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.28Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 3.02Å
59W97.9Very high96.6Very high36 Ų3665.8 Ų65.814%0.13632%0.316CS..Hα-helixtrans-65.2-37.6-178.1-68.4112.2000113.1V33 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG2-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 3.73Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.17Å; V51-W59 HydrophobicContact CG1-CH2 4.09Å; V51-W59 HydrophobicContact CG1-CZ2 4.25Å; V51-W59 HydrophobicContact CG2-CH2 3.9Å; V51-W59 HydrophobicContact CG2-CZ2 3.9Å; V51-W59 WeakPolarHBondContact O-CZ2 3.18Å; E54-W59 PolarHBondContact O-NE1 3.42Å; E54-W59 VanDerWaalsContact O-NE1 3.11Å; G55-W59 VanDerWaalsContact O-CD1 3.29Å; G55-W59 PolarHBondContact O-N 2.77Å; P56-W59 PolarHBondContact O-N 3.1Å; P56-W59 VanDerWaalsContact O-N 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.4Å; W59-T63 PolarHBondContact O-OG1 3.13Å
60D98.1Very high96.8Very high107 Ų10763 Ų6357%0.57230%0.3SS*.Hα-helixtrans-63.2-46.7173.9-77.2-19.6000110.7P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.31Å; P56-D60 PolarHBondContact O-N 2.62Å; Y58-D60 PolarHBondContact O-N 2.8Å; D60-T63 PolarHBondContact O-N 3.37Å; D60-Q64 VanDerWaalsContact O-CG 3.31Å; D60-Q64 WeakPolarHBondContact O-CG 3.34Å; D60-Q64 PolarHBondContact O-N 2.58Å
61R97.5Very high97.1Very high106 Ų10667.6 Ų67.640%0.432%0.322SS..Hα-helixtrans-62.8-46.5178.5-171.9-175.568.1-166.1-3.7112.1E57 Y58 Q64 K65E57-R61 VanDerWaalsContact O-CB 3.3Å; E57-R61 WeakPolarHBondContact O-CB 3.27Å; E57-R61 PolarHBondContact O-N 3.19Å; E57-R61 VanDerWaalsContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 3.11Å; R61-Q64 PolarHBondContact O-N 2.83Å; R61-K65 WeakPolarHBondContact O-CG 3.1Å; R61-K65 PolarHBondContact O-N 3.27Å
62E97.7Very high97.2Very high7 Ų770.8 Ų70.83%0.03334%0.341CS..Hα-helixtrans-64.4-42.1178.1-65.5-46.5116.100111.2Y58 Q64 K65 Y66Y58-E62 HydrophobicContact CD1-CG 4.4Å; Y58-E62 HydrophobicContact CD2-CG 4.22Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.76Å; E62-Q64 VanDerWaalsContact C-N 3.33Å; E62-Q64 PolarHBondContact O-N 3.38Å; E62-K65 WeakPolarHBondContact O-CB 3.12Å; E62-K65 PolarHBondContact O-N 3.03Å; E62-K65 VanDerWaalsContact O-N 3.15Å; E62-K65 IonicContact OE1-NZ 3.82Å; E62-K65 PolarHBondContact OE1-NZ 3.17Å; E62-K65 IonicContact OE2-NZ 2.64Å; E62-Y66 HydrophobicContact CB-CE2 3.98Å; E62-Y66 WeakPolarHBondContact O-CD2 3.03Å; E62-Y66 PolarHBondContact O-N 2.84Å
63T98.5Very high97.5Very high12 Ų1265 Ų657%0.07431%0.314CS..Hα-helixtrans-57.4-44.4174.4-63.60000112.1F35 R43 G44 W59 D60 Y66 K67F35-T63 HydrophobicContact CE2-CG2 4.49Å; R43-T63 HydrophobicContact CB-CG2 4.18Å; G44-T63 PolarHBondContact N-OG1 3.43Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.4Å; W59-T63 PolarHBondContact O-OG1 3.13Å; D60-T63 PolarHBondContact O-N 3.37Å; T63-Y66 PolarHBondContact O-N 3.05Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.4Å; T63-K67 PolarHBondContact O-N 3.34Å
64Q98.4Very high97.7Very high116 Ų11662.4 Ų62.454%0.54230%0.299SS..Hα-helixtrans-66.9-36.6177.8-68.5-58.5-30.600112.5D60 R61 E62 K67 R68D60-Q64 VanDerWaalsContact O-CG 3.31Å; D60-Q64 WeakPolarHBondContact O-CG 3.34Å; D60-Q64 PolarHBondContact O-N 2.58Å; R61-Q64 PolarHBondContact O-N 2.83Å; E62-Q64 VanDerWaalsContact C-N 3.33Å; E62-Q64 PolarHBondContact O-N 3.38Å; Q64-K67 PolarHBondContact O-N 3.04Å; Q64-R68 WeakPolarHBondContact O-CB 3.43Å; Q64-R68 PolarHBondContact O-N 2.81Å
65K97.6Very high97.8Very high85 Ų8565.2 Ų65.237%0.3732%0.317SS..Hα-helixtrans-61.3-48173.5-72.8173.7-178.6171.30111.3R61 E62 K67 R68 Q69R61-K65 WeakPolarHBondContact O-CG 3.1Å; R61-K65 PolarHBondContact O-N 3.27Å; E62-K65 WeakPolarHBondContact O-CB 3.12Å; E62-K65 PolarHBondContact O-N 3.03Å; E62-K65 VanDerWaalsContact O-N 3.15Å; E62-K65 IonicContact OE1-NZ 3.82Å; E62-K65 PolarHBondContact OE1-NZ 3.17Å; E62-K65 IonicContact OE2-NZ 2.64Å; K65-K67 PolarHBondContact O-N 2.69Å; K65-R68 PolarHBondContact O-N 3.16Å; K65-Q69 PolarHBondContact O-N 2.84Å
66Y98.6Very high97.9Very high0 Ų065.3 Ų65.30%031%0.313CS..Hα-helixtrans-61.5-43.1178-61.4-45.8000112.1Y8 A23 V33 F35 E62 T63 R68 Q69 A70Y8-Y66 HydrophobicContact CE1-CD1 4.11Å; Y8-Y66 AromaticContact CE1-CE1 3.85Å; Y8-Y66 HydrophobicContact CE1-CE1 3.85Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.06Å; A23-Y66 HydrophobicContact CB-CD1 3.57Å; A23-Y66 HydrophobicContact CB-CE1 3.67Å; A23-Y66 HydrophobicContact CB-CG 4.33Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.3Å; V33-Y66 HydrophobicContact CG2-CE2 4.23Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.22Å; F35-Y66 HydrophobicContact CB-CD1 4.43Å; F35-Y66 HydrophobicContact CB-CD2 3.49Å; F35-Y66 VanDerWaalsContact CB-CD2 3.49Å; F35-Y66 HydrophobicContact CB-CE2 3.96Å; F35-Y66 HydrophobicContact CB-CG 3.77Å; F35-Y66 HydrophobicContact CD1-CG 4.39Å; F35-Y66 AromaticContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CG 4.04Å; F35-Y66 AromaticContact CG-CD2 3.76Å; F35-Y66 HydrophobicContact CG-CD2 3.76Å; F35-Y66 AromaticContact CG-CG 3.82Å; F35-Y66 HydrophobicContact CG-CG 3.82Å; E62-Y66 HydrophobicContact CB-CE2 3.98Å; E62-Y66 WeakPolarHBondContact O-CD2 3.03Å; E62-Y66 PolarHBondContact O-N 2.84Å; T63-Y66 PolarHBondContact O-N 3.05Å; Y66-R68 PolarHBondContact O-N 2.99Å; Y66-Q69 PolarHBondContact O-N 3.02Å; Y66-A70 WeakPolarHBondContact O-CB 3.48Å; Y66-A70 PolarHBondContact O-N 3.02Å
67K98.4Very high98Very high87 Ų8761.7 Ų61.738%0.37829%0.289SS..Hα-helixtrans-62.2-40.8175.9-74.5178178.41770112.6F35 P42 T63 Q64 K65 Q71F35-K67 HydrophobicContact CE2-CG 4.33Å; F35-K67 HydrophobicContact CZ-CG 4.11Å; P42-K67 WeakPolarHBondContact O-CE 3.41Å; P42-K67 PolarHBondContact O-NZ 3.2Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.4Å; T63-K67 PolarHBondContact O-N 3.34Å; Q64-K67 PolarHBondContact O-N 3.04Å; K65-K67 PolarHBondContact O-N 2.69Å; K67-Q71 PolarHBondContact O-N 2.88Å
68R98.3Very high98Very high192 Ų19261.1 Ų61.173%0.72528%0.28SS*.Hα-helixtrans-64.2-46175.2-172.1-174.9-61.5-171.5-0.1111Q64 K65 Y66 A70 Q71 T72Q64-R68 WeakPolarHBondContact O-CB 3.43Å; Q64-R68 PolarHBondContact O-N 2.81Å; K65-R68 PolarHBondContact O-N 3.16Å; Y66-R68 PolarHBondContact O-N 2.99Å; R68-A70 VanDerWaalsContact C-N 3.34Å; R68-A70 PolarHBondContact O-N 3.49Å; R68-Q71 PolarHBondContact O-N 3.49Å; R68-T72 PolarHBondContact O-N 2.91Å; R68-T72 PolarHBondContact O-OG1 2.98Å
69Q98.3Very high98Very high24 Ų2464.1 Ų64.111%0.11230%0.297CS..Hα-helixtrans-62-42.2178.2-173.968.954.200111.7Y8 F21 K65 Y66 Q71 T72 D73 R96Y8-Q69 HydrophobicContact CD2-CG 3.53Å; Y8-Q69 HydrophobicContact CE2-CB 4.33Å; Y8-Q69 HydrophobicContact CE2-CG 3.7Å; Y8-Q69 HydrophobicContact CG-CG 4.46Å; F21-Q69 HydrophobicContact CE2-CB 4.26Å; F21-Q69 HydrophobicContact CE2-CG 3.75Å; F21-Q69 HydrophobicContact CZ-CB 4Å; F21-Q69 HydrophobicContact CZ-CG 3.85Å; K65-Q69 PolarHBondContact O-N 2.84Å; Y66-Q69 PolarHBondContact O-N 3.02Å; Q69-Q71 PolarHBondContact O-N 2.04Å; Q69-T72 CarbonylContact O-C 3.59Å; Q69-T72 WeakPolarHBondContact O-CA 3.25Å; Q69-T72 WeakPolarHBondContact O-CB 3.39Å; Q69-T72 PolarHBondContact O-N 2.94Å; Q69-D73 PolarHBondContact NE2-OD1 3.41Å; Q69-D73 PolarHBondContact O-N 2.92Å; Q69-R96 VanDerWaalsContact OE1-NH1 3.07Å
70A98.4Very high98Very high19 Ų1962.6 Ų62.616%0.15729%0.292CS..Hα-helixtrans-57-38176.100000112.4F21 Y66 R68 R74F21-A70 HydrophobicContact CB-CB 3.77Å; F21-A70 HydrophobicContact CD1-CB 3.87Å; F21-A70 HydrophobicContact CD2-CB 4.08Å; F21-A70 HydrophobicContact CE1-CB 4.49Å; F21-A70 HydrophobicContact CG-CB 3.63Å; Y66-A70 WeakPolarHBondContact O-CB 3.48Å; Y66-A70 PolarHBondContact O-N 3.02Å; R68-A70 VanDerWaalsContact C-N 3.34Å; R68-A70 PolarHBondContact O-N 3.49Å; A70-R74 WeakPolarHBondContact O-CB 3.4Å; A70-R74 PolarHBondContact O-N 2.88Å
71Q98.2Very high97.9Very high104 Ų10460.6 Ų60.649%0.48628%0.276SS..Hα-helixtrans-70.4-40.3173.7-64.7-54.2-45.900112.4K67 R68 Q69 D73 R74 V75K67-Q71 PolarHBondContact O-N 2.88Å; R68-Q71 PolarHBondContact O-N 3.49Å; Q69-Q71 PolarHBondContact O-N 2.04Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.81Å; Q71-R74 WeakPolarHBondContact O-CB 3.18Å; Q71-R74 PolarHBondContact O-N 3.46Å; Q71-V75 WeakPolarHBondContact O-CG2 3.36Å; Q71-V75 PolarHBondContact O-N 2.98Å; Q71-V75 VanDerWaalsContact O-N 3.12Å
72T97.9Very high97.9Very high67 Ų6757.5 Ų57.541%0.41128%0.278SS..Hα-helixtrans-59.9-44.2173.8-62.50000111.5R68 Q69 V75 S76R68-T72 PolarHBondContact O-N 2.91Å; R68-T72 PolarHBondContact O-OG1 2.98Å; Q69-T72 CarbonylContact O-C 3.59Å; Q69-T72 WeakPolarHBondContact O-CA 3.25Å; Q69-T72 WeakPolarHBondContact O-CB 3.39Å; Q69-T72 PolarHBondContact O-N 2.94Å; T72-V75 PolarHBondContact O-N 2.74Å; T72-S76 WeakPolarHBondContact O-CB 3.39Å; T72-S76 PolarHBondContact O-N 2.64Å; T72-S76 PolarHBondContact O-OG 3.33Å
73D97.9Very high97.9Very high2 Ų260 Ų601%0.01129%0.287CS..Hα-helixtrans-70.5-34.8-179-70.6-6.8000111.5A10 F21 Q69 Q71 V75 S76 L77 I94A10-D73 HydrophobicContact CB-CB 3.61Å; F21-D73 VanDerWaalsContact CE2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å; Q69-D73 PolarHBondContact NE2-OD1 3.41Å; Q69-D73 PolarHBondContact O-N 2.92Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.81Å; D73-V75 VanDerWaalsContact C-N 3.34Å; D73-V75 PolarHBondContact O-N 3.48Å; D73-S76 PolarHBondContact O-N 2.85Å; D73-L77 WeakPolarHBondContact O-CB 3.22Å; D73-L77 VanDerWaalsContact O-CG 3.3Å; D73-L77 WeakPolarHBondContact O-CG 3.41Å; D73-L77 PolarHBondContact O-N 3.4Å; D73-I94 HydrophobicContact CB-CG2 4.14Å
74R97.9Very high97.9Very high64 Ų6462.5 Ų62.524%0.24230%0.296CS..Hα-helixtrans-57.3-46.5170.4176.7-166.9-176.4-1652.7111.9E18 P19 A70 Q71 R78E18-R74 VanDerWaalsContact CD-NE 3.31Å; E18-R74 IonicContact OE1-CZ 3.09Å; E18-R74 IonicContact OE1-NE 3.41Å; E18-R74 PolarHBondContact OE1-NE 3.27Å; E18-R74 IonicContact OE1-NH1 3.88Å; E18-R74 IonicContact OE1-NH2 3.62Å; E18-R74 PolarHBondContact OE1-NH2 2.92Å; E18-R74 WeakPolarHBondContact OE2-CD 3.36Å; E18-R74 IonicContact OE2-CZ 3.18Å; E18-R74 IonicContact OE2-NE 2.62Å; E18-R74 PolarHBondContact OE2-NE 3.28Å; E18-R74 IonicContact OE2-NH2 3.82Å; E18-R74 PolarHBondContact OE2-NH2 2.86Å; P19-R74 HydrophobicContact CG-CB 4.25Å; P19-R74 HydrophobicContact CG-CG 4.18Å; A70-R74 WeakPolarHBondContact O-CB 3.4Å; A70-R74 PolarHBondContact O-N 2.88Å; Q71-R74 WeakPolarHBondContact O-CB 3.18Å; Q71-R74 PolarHBondContact O-N 3.46Å; R74-R78 VanDerWaalsContact NE-NH2 3.14Å; R74-R78 PolarHBondContact O-N 2.9Å
75V97.9Very high97.8Very high72 Ų7264.2 Ų64.244%0.43631%0.309SS..Hα-helixtrans-67.5-41.1176.6175.10000110.5Q71 T72 D73 L77 R78 N79Q71-V75 WeakPolarHBondContact O-CG2 3.36Å; Q71-V75 PolarHBondContact O-N 2.98Å; Q71-V75 VanDerWaalsContact O-N 3.12Å; T72-V75 PolarHBondContact O-N 2.74Å; D73-V75 VanDerWaalsContact C-N 3.34Å; D73-V75 PolarHBondContact O-N 3.48Å; V75-L77 PolarHBondContact O-N 3.48Å; V75-R78 WeakPolarHBondContact O-CB 3.46Å; V75-R78 PolarHBondContact O-N 3.33Å; V75-N79 PolarHBondContact O-N 2.93Å
76S97.9Very high97.8Very high31 Ų3162.9 Ų62.922%0.21730%0.304CS..Hα-helixtrans-62.1-43.4178.8-58.50000112T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.39Å; T72-S76 PolarHBondContact O-N 2.64Å; T72-S76 PolarHBondContact O-OG 3.33Å; D73-S76 PolarHBondContact O-N 2.85Å; S76-R78 VanDerWaalsContact C-N 3.28Å; S76-R78 PolarHBondContact O-N 3.48Å; S76-N79 PolarHBondContact O-N 2.93Å; S76-N79 VanDerWaalsContact O-N 3.14Å; S76-L80 WeakPolarHBondContact O-CB 3.28Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.5Å; S76-L80 PolarHBondContact O-N 3.12Å
77L98.3Very high97.7Very high9 Ų966.5 Ų66.55%0.04733%0.329CS..Hα-helixtrans-57.7-39.2174.8-76.8165000112.2A10 P19 D73 V75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 3.98Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.74Å; D73-L77 WeakPolarHBondContact O-CB 3.22Å; D73-L77 VanDerWaalsContact O-CG 3.3Å; D73-L77 WeakPolarHBondContact O-CG 3.41Å; D73-L77 PolarHBondContact O-N 3.4Å; V75-L77 PolarHBondContact O-N 3.48Å; L77-R81 WeakPolarHBondContact O-CB 3.05Å; L77-R81 PolarHBondContact O-N 3.38Å; L77-R81 VanDerWaalsContact O-N 3.14Å; L77-H92 HydrophobicContact CD2-CB 4.24Å; L77-I94 HydrophobicContact CD1-CG2 4.3Å; L77-I94 HydrophobicContact CD2-CB 4.07Å; L77-I94 HydrophobicContact CD2-CG2 3.85Å; L77-I94 HydrophobicContact CG-CB 4.48Å; L77-I94 HydrophobicContact CG-CG2 3.8Å; L77-Y117 HydrophobicContact CD2-CE2 4.12Å
78R96.6Very high97.3Very high132 Ų13268.7 Ų68.750%0.49834%0.341SS..Hα-helixtrans-67.6-43.2175.6-67.9175.7-177.6166.91.1112R74 V75 S76 G82R74-R78 VanDerWaalsContact NE-NH2 3.14Å; R74-R78 PolarHBondContact O-N 2.9Å; V75-R78 WeakPolarHBondContact O-CB 3.46Å; V75-R78 PolarHBondContact O-N 3.33Å; S76-R78 VanDerWaalsContact C-N 3.28Å; S76-R78 PolarHBondContact O-N 3.48Å; R78-G82 PolarHBondContact O-N 3.15Å
79N97.4Very high97.1Very high74 Ų7463.8 Ų63.840%0.39634%0.341SS..Hα-helixtrans-65.3-47.6179-70.5-21000111.6V75 S76 R81 G82 Y83V75-N79 PolarHBondContact O-N 2.93Å; S76-N79 PolarHBondContact O-N 2.93Å; S76-N79 VanDerWaalsContact O-N 3.14Å; N79-R81 PolarHBondContact O-N 2.9Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.21Å; N79-G82 PolarHBondContact O-N 3.41Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 3.23Å
80L97.9Very high96.9Very high5 Ų563.7 Ų63.73%0.02635%0.346CS..Hα-helixtrans-60.4-47-180-70.3168.3000110.9S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.28Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.5Å; S76-L80 PolarHBondContact O-N 3.12Å; L80-G82 PolarHBondContact O-N 2.9Å; L80-Y83 PolarHBondContact O-N 3.44Å; L80-Y84 HydrophobicContact CD2-CE2 4.16Å; L80-Y84 WeakPolarHBondContact O-CD2 3.3Å; L80-Y84 PolarHBondContact O-N 3.11Å; L80-I94 HydrophobicContact CD1-CB 4.42Å; L80-I94 HydrophobicContact CD1-CD1 3.67Å; L80-I94 HydrophobicContact CD1-CG1 4.15Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.17Å; L80-Y117 HydrophobicContact CB-CE1 3.96Å; L80-Y117 HydrophobicContact CB-CE2 3.8Å; L80-Y117 HydrophobicContact CB-CG 4.43Å; L80-Y117 HydrophobicContact CD1-CD2 3.53Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.97Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.15Å; L80-Y122 HydrophobicContact CD2-CE1 3.7Å; L80-Y122 HydrophobicContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.42Å
81R97Very high96.8Very high64 Ų6466.1 Ų66.124%0.24236%0.362CS..Hα-helixtrans-52.4-41.8173.8-172.2-173.566.2170.410.8112.1L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.05Å; L77-R81 PolarHBondContact O-N 3.38Å; L77-R81 VanDerWaalsContact O-N 3.14Å; N79-R81 PolarHBondContact O-N 2.9Å; R81-N85 PolarHBondContact O-N 3.47Å; R81-N85 VanDerWaalsContact O-N 3.16Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.41Å; R81-Q86 PolarHBondContact O-N 3.23Å; R81-E88 IonicContact CZ-OE1 3.34Å; R81-E88 VanDerWaalsContact NH1-CG 3.34Å; R81-E88 IonicContact NH1-OE1 2.76Å; R81-E88 PolarHBondContact NH1-OE1 2.74Å; R81-E88 IonicContact NH2-OE1 2.7Å; R81-E88 PolarHBondContact NH2-OE1 2.82Å
82G97.2Very high96.8Very high42 Ų4262 Ų6243%0.43334%0.343SS..Hα-helixtrans-66.4-44.1174.700000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.15Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.21Å; N79-G82 PolarHBondContact O-N 3.41Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 2.9Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.09Å; G82-N85 PolarHBondContact O-N 2.87Å; G82-N85 VanDerWaalsContact O-N 3.15Å
83Y97.9Very high96.9Very high58 Ų5861.7 Ų61.723%0.22734%0.338CS..Hα-helixtrans-62.4-34.7179.3-64.3-8.8000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 3.23Å; L80-Y83 PolarHBondContact O-N 3.44Å; Y83-I141 HydrophobicContact CD1-CD1 4.25Å; Y83-I141 HydrophobicContact CD2-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.3Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; Y83-K145 PolarHBondContact OH-NZ 3.32Å
84Y97.9Very high96.9Very high66 Ų6661.8 Ų61.826%0.25934%0.339SS..THydrogen-bonded Turntrans-93.14.9178.2-66.8-74.1000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.16Å; L80-Y84 WeakPolarHBondContact O-CD2 3.3Å; L80-Y84 PolarHBondContact O-N 3.11Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.09Å; Y84-Q86 PolarHBondContact O-N 2.89Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.46Å; Y84-Y122 HydrophobicContact CE2-CE2 4.14Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.19Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.25Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 PolarHBondContact OH-OD1 3.21Å; Y84-D136 PolarHBondContact OH-OD2 3.37Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.97Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.1Very high96.9Very high151 Ų15162.6 Ų62.681%0.80735%0.345SS*.THydrogen-bonded Turntrans51.638.9-177.3-57.8-59.3000113.5R81 G82R81-N85 PolarHBondContact O-N 3.47Å; R81-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-N 2.87Å; G82-N85 VanDerWaalsContact O-N 3.15Å
86Q97.3Very high97Very high58 Ų5860.6 Ų60.627%0.27133%0.33SS..  trans-86.5152.3-176.4-71.1166.9-32.200112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.41Å; R81-Q86 PolarHBondContact O-N 3.23Å; Y84-Q86 PolarHBondContact O-N 2.89Å; Q86-H92 PolarHBondContact NE2-CE1 3.27Å; Q86-H92 PolarHBondContact OE1-CE1 3.43Å; Q86-H92 PolarHBondContact OE1-ND1 2.84Å; Q86-Y117 PolarHBondContact OE1-OH 3.45Å; Q86-D118 PolarHBondContact NE2-OD2 2.95Å
87S95.4Very high97Very high76 Ų7660.3 Ų60.353%0.53133%0.325SS..  trans-69.2154.4-179.279.10000113A89 G90S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 3.04Å; S87-G90 PolarHBondContact O-N 2.89Å; S87-G90 PolarHBondContact OG-N 2.82Å
88E91.6Very high97Very high133 Ų13361 Ų6162%0.62133%0.327SS*.THydrogen-bonded Turntrans-71.8-19.8176.4-53.9-151.2123.300114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.16Å; P14-E88 VanDerWaalsContact CG-O 3.31Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; R81-E88 IonicContact CZ-OE1 3.34Å; R81-E88 VanDerWaalsContact NH1-CG 3.34Å; R81-E88 IonicContact NH1-OE1 2.76Å; R81-E88 PolarHBondContact NH1-OE1 2.74Å; R81-E88 IonicContact NH2-OE1 2.7Å; R81-E88 PolarHBondContact NH2-OE1 2.82Å; E88-G90 VanDerWaalsContact C-N 3.32Å
89A92.9Very high97.1Very high88 Ų8854.7 Ų54.773%0.72730%0.304SS*.THydrogen-bonded Turntrans-79.4-16-179.100000113S87S87-A89 VanDerWaalsContact C-N 3.26Å; S87-A89 PolarHBondContact O-N 3.04Å
90G93.8Very high97.2Very high22 Ų2251.1 Ų51.123%0.22729%0.285CS..  trans-75.5135.2179.700000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.41Å; S87-G90 PolarHBondContact O-N 2.89Å; S87-G90 PolarHBondContact OG-N 2.82Å; E88-G90 VanDerWaalsContact C-N 3.32Å; G90-H92 PolarHBondContact O-CD2 2.88Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å
91S97.4Very high97.2Very high71 Ų7152.4 Ų52.450%0.49729%0.292SS..  trans-82.9137.1164.7-1800000109S12S12-S91 WeakPolarHBondContact O-CB 3.34Å; S12-S91 PolarHBondContact O-OG 3.34Å
92H98.4Very high97.3Very high16 Ų1649.5 Ų49.57%0.07428%0.281CS..  trans-135.1151.7-175.4-64.7-74.1000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.27Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.82Å; S12-H92 PolarHBondContact OG-O 2.89Å; L77-H92 HydrophobicContact CD2-CB 4.24Å; Q86-H92 PolarHBondContact NE2-CE1 3.27Å; Q86-H92 PolarHBondContact OE1-CE1 3.43Å; Q86-H92 PolarHBondContact OE1-ND1 2.84Å; G90-H92 PolarHBondContact O-CD2 2.88Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.48Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 2.81Å; H92-D118 VanDerWaalsContact CA-OD1 3.22Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 2.82Å; H92-D118 IonicContact CG-OD1 3.35Å; H92-D118 IonicContact CG-OD2 3.92Å; H92-D118 IonicContact ND1-OD1 3.52Å; H92-D118 IonicContact ND1-OD2 3.52Å; H92-D118 PolarHBondContact ND1-OD2 3.33Å
93I98.5Very high97.3Very high61 Ų6147.6 Ų47.631%0.31326%0.262SS..EExtended strand (participates in β ladder)trans-124.1129.2-176.7-55.6-179.2000109.1T9 A10 V11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.93Å; A10-I93 WeakPolarHBondContact O-CA 3.13Å; V11-I93 HydrophobicContact CB-CG1 4.33Å; V11-I93 HydrophobicContact CG1-CD1 4.48Å; V11-I93 HydrophobicContact CG1-CG1 3.98Å; V11-I93 HydrophobicContact CG2-CD1 4.16Å; V11-I93 HydrophobicContact CG2-CG1 3.9Å; V11-I93 HydrophobicContact CG2-CG2 4.21Å; I93-Q95 HydrophobicContact CG2-CG 3.81Å; I93-Y117 CarbonylContact O-C 3.54Å; I93-Y117 WeakPolarHBondContact O-CA 3.44Å; I93-Y117 WeakPolarHBondContact O-CD2 3.47Å; I93-D118 PolarHBondContact N-OD1 3.36Å; I93-D118 PolarHBondContact O-N 2.96Å
94I98.6Very high97.1Very high5 Ų551 Ų513%0.02629%0.291CS..EExtended strand (participates in β ladder)trans-110136.3163.1-169.7179.8000108.6T9 A10 D73 L77 L80 Y115 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.33Å; A10-I94 HydrophobicContact CB-CG2 3.73Å; A10-I94 PolarHBondContact N-O 2.82Å; A10-I94 PolarHBondContact O-N 2.7Å; D73-I94 HydrophobicContact CB-CG2 4.14Å; L77-I94 HydrophobicContact CD1-CG2 4.3Å; L77-I94 HydrophobicContact CD2-CB 4.07Å; L77-I94 HydrophobicContact CD2-CG2 3.85Å; L77-I94 HydrophobicContact CG-CB 4.48Å; L77-I94 HydrophobicContact CG-CG2 3.8Å; L80-I94 HydrophobicContact CD1-CB 4.42Å; L80-I94 HydrophobicContact CD1-CD1 3.67Å; L80-I94 HydrophobicContact CD1-CG1 4.15Å; I94-Y115 HydrophobicContact CD1-CD1 3.99Å; I94-Y115 HydrophobicContact CD1-CE1 4.43Å; I94-Y115 HydrophobicContact CG1-CD1 4.28Å; I94-A116 WeakPolarHBondContact CA-O 3.4Å; I94-Y117 HydrophobicContact CB-CD2 4.36Å
95Q98.8Very high97Very high81 Ų8152 Ų5238%0.37930%0.3SS..EExtended strand (participates in β ladder)trans-125143.9175.7-58.2179.6-8500109.4Y8 T9 I93 Y115 A116Y8-Q95 CarbonylContact O-C 3.44Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.43Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å; I93-Q95 HydrophobicContact CG2-CG 3.81Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.08Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 3.02Å; Q95-A116 PolarHBondContact O-N 3.15Å
96R98.7Very high96.8Very high29 Ų2945.4 Ų45.411%0.10927%0.269CS..EExtended strand (participates in β ladder)trans-128.4131.9172.7-175.6-168.2-176-177.3-1.8109.1F7 Y8 Q69 Y98 D113 Q114 Y115F7-R96 CarbonylContact C-O 3.55Å; F7-R96 WeakPolarHBondContact CA-O 3.48Å; Y8-R96 PolarHBondContact N-O 2.85Å; Y8-R96 PolarHBondContact O-N 2.9Å; Q69-R96 VanDerWaalsContact OE1-NH1 3.07Å; R96-Y98 HydrophobicContact CG-CD1 4.28Å; R96-D113 IonicContact CZ-OD1 3.24Å; R96-D113 IonicContact NE-OD1 2.86Å; R96-D113 PolarHBondContact NE-OD1 3.02Å; R96-D113 IonicContact NH2-OD1 2.76Å; R96-D113 PolarHBondContact NH2-OD1 3.4Å; R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; R96-Y115 HydrophobicContact CB-CD1 3.89Å; R96-Y115 HydrophobicContact CB-CE1 3.73Å; R96-Y115 HydrophobicContact CB-CG 4.42Å; R96-Y115 VanDerWaalsContact CD-OH 3.23Å; R96-Y115 WeakPolarHBondContact CD-OH 3.41Å; R96-Y115 HydrophobicContact CG-CD1 4.09Å; R96-Y115 HydrophobicContact CG-CD2 4.14Å; R96-Y115 HydrophobicContact CG-CE1 3.71Å; R96-Y115 HydrophobicContact CG-CE2 3.73Å; R96-Y115 HydrophobicContact CG-CG 4.32Å; R96-Y115 PolarHBondContact NE-OH 3.2Å; R96-Y115 VanDerWaalsContact NE-OH 3.12Å
97M98.8Very high96.7Very high25 Ų2550.6 Ų50.612%0.12329%0.286CS..EExtended strand (participates in β ladder)trans-118.3127.9166.7-176.8-78.5-64.300108.6R5 Y6 F7 Y112 D113 Q114R5-M97 PolarHBondContact NH1-SD 3.16Å; R5-M97 VanDerWaalsContact NH1-SD 3.37Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 3.9Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.03Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.91Å; M97-Y112 HydrophobicContact CE-CD1 4.18Å; M97-Y112 HydrophobicContact CE-CG 4.3Å; M97-D113 CarbonylContact O-C 3.58Å; M97-D113 WeakPolarHBondContact O-CA 3.41Å; M97-Q114 HydrophobicContact CE-CB 4.42Å; M97-Q114 HydrophobicContact CE-CG 4.22Å; M97-Q114 PolarHBondContact N-O 2.85Å; M97-Q114 PolarHBondContact O-N 2.97Å
98Y98.8Very high96.9Very high23 Ų2349.3 Ų49.39%0.0927%0.273CS..EExtended strand (participates in β ladder)trans-146.1157.7174.775.2-82.7000111.1Y6 Y8 R96 Y112 D113 Y158Y6-Y98 HydrophobicContact CD2-CE1 4.48Å; Y6-Y98 AromaticContact CD2-CE2 3.83Å; Y6-Y98 HydrophobicContact CD2-CE2 3.83Å; Y6-Y98 AromaticContact CD2-CZ 3.78Å; Y6-Y98 HydrophobicContact CG-CE1 4.09Å; Y6-Y98 HydrophobicContact CG-CE2 4.25Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 3.16Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y8-Y98 HydrophobicContact CD2-CE1 4.03Å; Y8-Y98 HydrophobicContact CE1-CE1 4.1Å; Y8-Y98 HydrophobicContact CE2-CD1 4.39Å; Y8-Y98 AromaticContact CE2-CE1 3.43Å; Y8-Y98 HydrophobicContact CE2-CE1 3.43Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.43Å; Y8-Y98 AromaticContact CZ-CE1 3.5Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.5Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 3.43Å; R96-Y98 HydrophobicContact CG-CD1 4.28Å; Y98-Y112 WeakPolarHBondContact CA-O 3.47Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.23Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.31Å; Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å
99G98.7Very high97.2Very high0 Ų048.4 Ų48.40%027%0.271CS..EExtended strand (participates in β ladder)trans157.6-172.3-176.600000113.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.38Å; G99-G111 CarbonylContact O-C 3.58Å; G99-Y112 PolarHBondContact N-O 3.02Å; G99-Y112 PolarHBondContact O-N 3.43Å; G99-L159 WeakPolarHBondContact O-CD2 3.24Å
100C98.8Very high97.4Very high0 Ų048 Ų480%025%0.251CS..EExtended strand (participates in β ladder)trans-138.6147.8-175.6530000111.6S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; M4-C100 PolarHBondContact N-O 3.44Å; M4-C100 PolarHBondContact O-N 3.13Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.54Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.26Å; C100-C163 PolarHBondContact N-SG 3.15Å; C100-C163 WeakPolarHBondContact SG-CB 3.2Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å
101D98.6Very high97.6Very high31 Ų3147.2 Ų47.217%0.16624%0.243CC..EExtended strand (participates in β ladder)trans-108.7139.1168.7-56.7-17.1000108.9H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.49Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.29Å; R5-D101 IonicContact CZ-OD1 2.76Å; R5-D101 IonicContact NE-OD1 3.63Å; R5-D101 PolarHBondContact NE-OD1 2.86Å; R5-D101 IonicContact NH2-OD1 3.78Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 3.51Å; R5-D101 PolarHBondContact NH2-OD2 2.82Å; D101-L109 HydrophobicContact CB-CB 4.46Å; D101-L109 PolarHBondContact O-N 2.9Å; D101-R110 PolarHBondContact N-O 3.27Å; D101-R110 PolarHBondContact O-N 3.46Å; D101-Y112 HydrophobicContact CB-CE2 4.49Å; D101-Y112 VanDerWaalsContact CG-CE2 3.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.39Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 3.45Å
102V98.3Very high97.7Very high3 Ų345.5 Ų45.52%0.01823%0.226CC..EExtended strand (participates in β ladder)trans-123.2144.9178.8-60.30000112.4S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.42Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.01Å; H2-V102 PolarHBondContact N-O 2.95Å; H2-V102 PolarHBondContact O-N 2.85Å; V102-R107 CarbonylContact C-O 3.45Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.44Å; V102-V164 HydrophobicContact CG1-CB 4.39Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G96.9Very high97.7Very high3 Ų344.8 Ų44.83%0.03122%0.222CC..  trans-75.9174.117800000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 3.38Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.12Å; G103-R107 PolarHBondContact N-O 2.81Å
104P94.6Very high97.7Very high128 Ų12845.3 Ų45.383%0.83122%0.224SC*.THydrogen-bonded Turntrans-58.8-26.1172.9-22.734000113.6G106P104-G106 PolarHBondContact O-N 2.62Å
105D94.4Very high97.7Very high87 Ų8746.3 Ų46.347%0.46523%0.227SC..THydrogen-bonded Turntrans-81.44.3173.769.4-15.2000113.1G103 R107G103-D105 PolarHBondContact O-N 3.38Å; D105-R107 PolarHBondContact O-N 2.88Å; D105-R107 WeakPolarHBondContact OD1-CB 3.18Å; D105-R107 PolarHBondContact OD1-N 2.71Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.4Å; D105-R107 WeakPolarHBondContact OD2-CG 3.21Å; D105-R107 IonicContact OD2-CZ 3.54Å; D105-R107 IonicContact OD2-NE 3.48Å; D105-R107 IonicContact OD2-NH1 2.76Å; D105-R107 PolarHBondContact OD2-NH1 2.89Å
106G92.9Very high97.7Very high14 Ų1443.3 Ų43.314%0.14422%0.216CC..SBendtrans72.51.4-178.400000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.12Å; P104-G106 PolarHBondContact O-N 2.62Å; G106-V164 WeakPolarHBondContact O-CG1 3.48Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.87Å; G106-R168 PolarHBondContact O-NH2 3.46Å
107R96.6Very high97.7Very high167 Ų16742.4 Ų42.463%0.6321%0.213SC*.  trans-78.2152-179.6-65.3-171.8178.7111.7-6.1111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.45Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.44Å; G103-R107 PolarHBondContact N-O 2.81Å; D105-R107 PolarHBondContact O-N 2.88Å; D105-R107 WeakPolarHBondContact OD1-CB 3.18Å; D105-R107 PolarHBondContact OD1-N 2.71Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.4Å; D105-R107 WeakPolarHBondContact OD2-CG 3.21Å; D105-R107 IonicContact OD2-CZ 3.54Å; D105-R107 IonicContact OD2-NE 3.48Å; D105-R107 IonicContact OD2-NH1 2.76Å; D105-R107 PolarHBondContact OD2-NH1 2.89Å; R107-L109 PolarHBondContact O-N 3.25Å
108L98.3Very high97.7Very high49 Ų4944.1 Ų44.126%0.25722%0.223SC..EExtended strand (participates in β ladder)trans-57.7125.1173.8-176.270.6000109.6C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; L108-L129 HydrophobicContact CD2-CD1 4.1Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å
109L97.9Very high97.7Very high113 Ų11345.9 Ų45.959%0.59225%0.248SC*.EExtended strand (participates in β ladder)trans-94.5-43.4167.9-67.7177.4000110.8D101 R107D101-L109 HydrophobicContact CB-CB 4.46Å; D101-L109 PolarHBondContact O-N 2.9Å; R107-L109 PolarHBondContact O-N 3.25Å
110R98.1Very high97.7Very high81 Ų8153.7 Ų53.731%0.30628%0.282SS..EExtended strand (participates in β ladder)trans-156.4139.4-176.9-175.8162.7176.6136.39112C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.54Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; D101-R110 PolarHBondContact N-O 3.27Å; D101-R110 PolarHBondContact O-N 3.46Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; R110-Y112 HydrophobicContact CB-CE2 3.98Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.39Å; R110-Y112 HydrophobicContact CG-CD2 4.26Å; R110-Y112 HydrophobicContact CG-CE1 4.05Å; R110-Y112 HydrophobicContact CG-CE2 3.62Å; R110-E127 VanDerWaalsContact CZ-CD 3.4Å; R110-E127 IonicContact CZ-OE1 2.83Å; R110-E127 IonicContact NH1-OE1 3.4Å; R110-E127 PolarHBondContact NH1-OE1 3.27Å; R110-E127 IonicContact NH1-OE2 3.84Å; R110-E127 PolarHBondContact NH1-OE2 2.91Å; R110-E127 IonicContact NH2-OE1 2.7Å; R110-E127 PolarHBondContact NH2-OE1 2.83Å
111G98.6Very high97.7Very high5 Ų560.1 Ų60.15%0.05232%0.316CS..EExtended strand (participates in β ladder)trans-105.1154167.700000111.6G99G99-G111 CarbonylContact O-C 3.58Å
112Y98.7Very high97.7Very high34 Ų3459.1 Ų59.113%0.13331%0.31CS..EExtended strand (participates in β ladder)trans-135.4140179.9-56.3-96.8000110.1R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.46Å; R5-Y112 PolarHBondContact NH2-OH 3.21Å; R5-Y112 VanDerWaalsContact NH2-OH 3.17Å; M97-Y112 HydrophobicContact CE-CD1 4.18Å; M97-Y112 HydrophobicContact CE-CG 4.3Å; Y98-Y112 WeakPolarHBondContact CA-O 3.47Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.23Å; G99-Y112 PolarHBondContact N-O 3.02Å; G99-Y112 PolarHBondContact O-N 3.43Å; D101-Y112 HydrophobicContact CB-CE2 4.49Å; D101-Y112 VanDerWaalsContact CG-CE2 3.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.39Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 3.45Å; R110-Y112 HydrophobicContact CB-CE2 3.98Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.39Å; R110-Y112 HydrophobicContact CG-CD2 4.26Å; R110-Y112 HydrophobicContact CG-CE1 4.05Å; R110-Y112 HydrophobicContact CG-CE2 3.62Å
113D98.7Very high97.7Very high1 Ų159.1 Ų59.11%0.00531%0.31CS..EExtended strand (participates in β ladder)trans-152.5112.1161.8-173.972.7000107.6R96 M97 Y98 Y115 L125 L155R96-D113 IonicContact CZ-OD1 3.24Å; R96-D113 IonicContact NE-OD1 2.86Å; R96-D113 PolarHBondContact NE-OD1 3.02Å; R96-D113 IonicContact NH2-OD1 2.76Å; R96-D113 PolarHBondContact NH2-OD1 3.4Å; M97-D113 CarbonylContact O-C 3.58Å; M97-D113 WeakPolarHBondContact O-CA 3.41Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.31Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.22Å; D113-L125 HydrophobicContact CB-CB 3.95Å; D113-L125 HydrophobicContact CB-CD2 4.19Å; D113-L125 WeakPolarHBondContact O-CB 3.19Å; D113-L125 PolarHBondContact O-N 3.46Å; D113-L155 HydrophobicContact CB-CD1 4.23Å
114Q98.7Very high97.8Very high73 Ų7360.1 Ų60.134%0.34132%0.318SS..EExtended strand (participates in β ladder)trans-138.3136-172.1-60-179-14.300109.6R96 M97 A124R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; M97-Q114 HydrophobicContact CE-CB 4.42Å; M97-Q114 HydrophobicContact CE-CG 4.22Å; M97-Q114 PolarHBondContact N-O 2.85Å; M97-Q114 PolarHBondContact O-N 2.97Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.86Å
115Y98.8Very high98Very high26 Ų2654.4 Ų54.410%0.10228%0.281CS..EExtended strand (participates in β ladder)trans-117.4141.2176.1-72.2-103.5000110.6I94 Q95 R96 D113 Y122 I123 W146I94-Y115 HydrophobicContact CD1-CD1 3.99Å; I94-Y115 HydrophobicContact CD1-CE1 4.43Å; I94-Y115 HydrophobicContact CG1-CD1 4.28Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.08Å; R96-Y115 HydrophobicContact CB-CD1 3.89Å; R96-Y115 HydrophobicContact CB-CE1 3.73Å; R96-Y115 HydrophobicContact CB-CG 4.42Å; R96-Y115 VanDerWaalsContact CD-OH 3.23Å; R96-Y115 WeakPolarHBondContact CD-OH 3.41Å; R96-Y115 HydrophobicContact CG-CD1 4.09Å; R96-Y115 HydrophobicContact CG-CD2 4.14Å; R96-Y115 HydrophobicContact CG-CE1 3.71Å; R96-Y115 HydrophobicContact CG-CE2 3.73Å; R96-Y115 HydrophobicContact CG-CG 4.32Å; R96-Y115 PolarHBondContact NE-OH 3.2Å; R96-Y115 VanDerWaalsContact NE-OH 3.12Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.22Å; Y115-Y122 WeakPolarHBondContact O-CA 3.33Å; Y115-Y122 WeakPolarHBondContact O-CB 3.1Å; Y115-Y122 PolarHBondContact O-N 2.64Å; Y115-I123 HydrophobicContact CD2-CG2 4.27Å; Y115-I123 HydrophobicContact CG-CG2 4.47Å; Y115-I123 PolarHBondContact N-O 3.47Å; Y115-I123 PolarHBondContact O-N 3.12Å; Y115-W146 AromaticContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CZ3 4.29Å; Y115-W146 AromaticContact CE2-CH2 3.45Å; Y115-W146 HydrophobicContact CE2-CH2 3.45Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.45Å; Y115-W146 HydrophobicContact CE2-CZ2 4.45Å; Y115-W146 HydrophobicContact CE2-CZ3 4.11Å; Y115-W146 AromaticContact CZ-CH2 3.91Å
116A98.8Very high98.2Very high18 Ų1852.3 Ų52.315%0.14927%0.27CS..EExtended strand (participates in β ladder)trans-123.5149.3170.400000110.2I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.4Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 3.02Å; Q95-A116 PolarHBondContact O-N 3.15Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.31Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å
117Y98.8Very high98.4Very high9 Ų958.2 Ų58.24%0.03529%0.293CS..EExtended strand (participates in β ladder)trans-129.8127.9175.5-173.8-120.6000110L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.12Å; L80-Y117 HydrophobicContact CB-CD1 4.35Å; L80-Y117 HydrophobicContact CB-CD2 4.17Å; L80-Y117 HydrophobicContact CB-CE1 3.96Å; L80-Y117 HydrophobicContact CB-CE2 3.8Å; L80-Y117 HydrophobicContact CB-CG 4.43Å; L80-Y117 HydrophobicContact CD1-CD2 3.53Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.97Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 3.45Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.48Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 2.81Å; I93-Y117 CarbonylContact O-C 3.54Å; I93-Y117 WeakPolarHBondContact O-CA 3.44Å; I93-Y117 WeakPolarHBondContact O-CD2 3.47Å; I94-Y117 HydrophobicContact CB-CD2 4.36Å; Y117-G119 PolarHBondContact O-N 2.88Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 2.84Å; Y117-K120 PolarHBondContact O-N 2.63Å
118D98.3Very high98.5Very high62 Ų6254 Ų5433%0.33228%0.283SS..THydrogen-bonded Turntrans4939.3-174.8-65.1-22.6000113.2Q86 H92 I93 K120Q86-D118 PolarHBondContact NE2-OD2 2.95Å; H92-D118 VanDerWaalsContact CA-OD1 3.22Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 2.82Å; H92-D118 IonicContact CG-OD1 3.35Å; H92-D118 IonicContact CG-OD2 3.92Å; H92-D118 IonicContact ND1-OD1 3.52Å; H92-D118 IonicContact ND1-OD2 3.52Å; H92-D118 PolarHBondContact ND1-OD2 3.33Å; I93-D118 PolarHBondContact N-OD1 3.36Å; I93-D118 PolarHBondContact O-N 2.96Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.49Å
119G97.4Very high98.5Very high60 Ų6052 Ų5262%0.61927%0.273SS*.THydrogen-bonded Turntrans78.37.3177.500000115.4Y117Y117-G119 PolarHBondContact O-N 2.88Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.6Very high98.5Very high163 Ų16354.3 Ų54.371%0.70927%0.274SS*.EExtended strand (participates in β ladder)trans-114.2148.2176.2-62.4-178.8-178.2178.10110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.31Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å; Y117-K120 PolarHBondContact N-O 2.84Å; Y117-K120 PolarHBondContact O-N 2.63Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.49Å; K120-Y122 PolarHBondContact O-N 2.83Å
121D98.7Very high98.5Very high136 Ų13652.2 Ų52.273%0.72727%0.272SS*.EExtended strand (participates in β ladder)trans-53.7136.9173.9-66.6-13.9000110.5A135D121-A135 HydrophobicContact CB-CB 4.18Å; D121-A135 WeakPolarHBondContact O-CB 3.43Å
122Y98.8Very high98.5Very high9 Ų952.4 Ų52.44%0.03527%0.271CS..EExtended strand (participates in β ladder)trans-116.1-65.5178.2-178.7-113.3000110.7L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.15Å; L80-Y122 HydrophobicContact CD2-CE1 3.7Å; L80-Y122 HydrophobicContact CD2-CE2 3.48Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.42Å; Y84-Y122 HydrophobicContact CE2-CD2 4.46Å; Y84-Y122 HydrophobicContact CE2-CE2 4.14Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.19Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.25Å; Y115-Y122 WeakPolarHBondContact O-CA 3.33Å; Y115-Y122 WeakPolarHBondContact O-CB 3.1Å; Y115-Y122 PolarHBondContact O-N 2.64Å; K120-Y122 PolarHBondContact O-N 2.83Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.24Å; Y122-A138 HydrophobicContact CE2-CB 4.43Å; Y122-A138 PolarHBondContact OH-O 3.18Å; Y122-A139 HydrophobicContact CD2-CB 3.75Å; Y122-A139 VanDerWaalsContact CE2-CA 3.43Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.14Å; Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 3.5Å
123I98.8Very high98.5Very high3 Ų354.5 Ų54.52%0.01529%0.287CS..EExtended strand (participates in β ladder)trans-148.6141.7178.3-164.6172.9000110.5Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.27Å; Y115-I123 HydrophobicContact CG-CG2 4.47Å; Y115-I123 PolarHBondContact N-O 3.47Å; Y115-I123 PolarHBondContact O-N 3.12Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 WeakPolarHBondContact CA-O 3.21Å; I123-T133 WeakPolarHBondContact CG1-O 2.97Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; I123-Q143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.8Å
124A98.8Very high98.5Very high25 Ų2555.5 Ų55.521%0.20730%0.296CS..EExtended strand (participates in β ladder)trans-134.2138.2-178.900000111.8Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.86Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; A124-T133 PolarHBondContact N-O 2.76Å; A124-T133 PolarHBondContact O-N 2.87Å
125L98.9Very high98.5Very high8 Ų854.8 Ų54.84%0.04230%0.302CS..EExtended strand (participates in β ladder)trans-70.5130.2168.4-175.267.3000108.9D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.95Å; D113-L125 HydrophobicContact CB-CD2 4.19Å; D113-L125 WeakPolarHBondContact O-CB 3.19Å; D113-L125 PolarHBondContact O-N 3.46Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.67Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-L155 HydrophobicContact CD2-CB 4.3Å; L125-L159 HydrophobicContact CD2-CD1 3.79Å
126N98.8Very high98.5Very high43 Ų4356.2 Ų56.223%0.2331%0.311CS..  trans-75.8164.3179.3-67-26.4000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.13Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 PolarHBondContact O-N 3Å; N126-S131 WeakPolarHBondContact CB-O 3.46Å; N126-S131 WeakPolarHBondContact CB-OG 3.42Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-OG 3.28Å; N126-W132 PolarHBondContact ND2-N 2.92Å; N126-T133 PolarHBondContact ND2-OG1 2.86Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 3.35Å
127E98Very high98.5Very high137 Ų13760.6 Ų60.664%0.6434%0.337SS*.THydrogen-bonded Turntrans-60.5-24.3-178-67.1-179.9-157.400113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.4Å; R110-E127 IonicContact CZ-OE1 2.83Å; R110-E127 IonicContact NH1-OE1 3.4Å; R110-E127 PolarHBondContact NH1-OE1 3.27Å; R110-E127 IonicContact NH1-OE2 3.84Å; R110-E127 PolarHBondContact NH1-OE2 2.91Å; R110-E127 IonicContact NH2-OE1 2.7Å; R110-E127 PolarHBondContact NH2-OE1 2.83Å; E127-L129 PolarHBondContact O-N 2.88Å
128D98.1Very high98.5Very high78 Ų7860.5 Ų60.542%0.41734%0.337SS..THydrogen-bonded Turntrans-70.6-8.517567.66.2000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 3.13Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.31Å; D128-R130 PolarHBondContact O-N 3.2Å; D128-R130 PolarHBondContact OD1-N 2.97Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.33Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.3Å; D128-S131 PolarHBondContact OD2-OG 2.83Å
129L98.4Very high98.5Very high9 Ų957.5 Ų57.55%0.04732%0.322CS..SBendtrans53.928.7-175.1-52.5-177.9000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.1Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 PolarHBondContact O-N 3Å; E127-L129 PolarHBondContact O-N 2.88Å; L129-R156 HydrophobicContact CB-CB 4.02Å; L129-R156 HydrophobicContact CB-CG 3.8Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.2Å
130R98.1Very high98.5Very high160 Ų16058.2 Ų58.260%0.60431%0.309SS*.SBendtrans-135.9-30.8-173.3-71169.3-174.8-90.514.9112.7D128D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.31Å; D128-R130 PolarHBondContact O-N 3.2Å; D128-R130 PolarHBondContact OD1-N 2.97Å
131S98.3Very high98.5Very high38 Ų3853.4 Ų53.427%0.26629%0.29SS..  trans-116.7164.5-178.164.10000111.8N126 D128N126-S131 WeakPolarHBondContact CB-O 3.46Å; N126-S131 WeakPolarHBondContact CB-OG 3.42Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-OG 3.28Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.33Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.3Å; D128-S131 PolarHBondContact OD2-OG 2.83Å
132W98.8Very high98.5Very high9 Ų947.8 Ų47.83%0.03426%0.261CS..EExtended strand (participates in β ladder)trans-121147.6-177-61.894.2000110.9I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.67Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; N126-W132 PolarHBondContact ND2-N 2.92Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 3.49Å; W132-Q143 VanDerWaalsContact O-NE2 3.15Å; W132-W146 AromaticContact CD2-CE3 3.99Å; W132-W146 HydrophobicContact CD2-CE3 3.99Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CE3-CZ3 3.98Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 4Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.58Å; W132-W146 HydrophobicContact CZ3-CE3 3.58Å; W132-W146 AromaticContact CZ3-CZ3 3.36Å; W132-W146 HydrophobicContact CZ3-CZ3 3.36Å; W132-E151 HydrophobicContact CZ2-CB 4.31Å; W132-A152 HydrophobicContact CZ2-CB 4.29Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.74Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å
133T98.8Very high98.5Very high77 Ų7749.1 Ų49.147%0.47227%0.267SS..EExtended strand (participates in β ladder)trans-109.7116.9166.2-660000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.21Å; I123-T133 WeakPolarHBondContact CG1-O 2.97Å; A124-T133 PolarHBondContact N-O 2.76Å; A124-T133 PolarHBondContact O-N 2.87Å; N126-T133 PolarHBondContact ND2-OG1 2.86Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 3.35Å
134A98.8Very high98.5Very high23 Ų2356.5 Ų56.519%0.1930%0.295CS..EExtended strand (participates in β ladder)trans-93.1132.8173.700000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.7Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.6Very high98.5Very high57 Ų5760.9 Ų60.947%0.47131%0.309SS..SBendtrans-75.6-31-177.100000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.18Å; D121-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.24Å
136D98.4Very high98.4Very high56 Ų5663 Ų6330%0.29932%0.317SS..SBendtrans-150.4-174.5-179.46721.8000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 PolarHBondContact OH-OD1 3.21Å; Y84-D136 PolarHBondContact OH-OD2 3.37Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 2.87Å; D136-A138 WeakPolarHBondContact OD1-CA 3.5Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 3.47Å; D136-A139 PolarHBondContact O-N 3.44Å; D136-A139 PolarHBondContact OD1-N 2.81Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 3.13Å
137T98.2Very high98.4Very high111 Ų11165.4 Ų65.468%0.68133%0.327SS*.Hα-helixtrans-67-29-178.352.30000113.3
138A97.9Very high98.5Very high6 Ų663 Ų635%0.0533%0.33CS..Hα-helixtrans-70.6-43.9174.200000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.97Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.43Å; Y122-A138 PolarHBondContact OH-O 3.18Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 2.87Å; D136-A138 WeakPolarHBondContact OD1-CA 3.5Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 3.47Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.34Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.39Å; A138-I141 PolarHBondContact O-N 3.46Å
139A98.6Very high98.5Very high0 Ų061.7 Ų61.70%033%0.33CS..Hα-helixtrans-61.1-33.1175.200000113.5Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.75Å; Y122-A139 VanDerWaalsContact CE2-CA 3.43Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.14Å; A134-A139 HydrophobicContact CB-CB 3.7Å; D136-A139 PolarHBondContact O-N 3.44Å; D136-A139 PolarHBondContact OD1-N 2.81Å; A139-I141 PolarHBondContact O-N 3.47Å; A139-T142 WeakPolarHBondContact O-CB 3.2Å; A139-T142 PolarHBondContact O-N 3.07Å; A139-Q143 PolarHBondContact O-N 3.37Å
140Q98.8Very high98.4Very high75 Ų7568.8 Ų68.835%0.3536%0.356SS..Hα-helixtrans-60.3-27173.9-72.7175.112.500113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 3.13Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.34Å; Q140-R144 WeakPolarHBondContact O-CG 3.19Å; Q140-R144 PolarHBondContact O-N 3.05Å; Q140-R144 VanDerWaalsContact O-N 3.15Å
141I98.4Very high98.4Very high62 Ų6264.1 Ų64.132%0.31834%0.342SS..Hα-helixtrans-66.5-45.3174.4-57.3171.7000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.25Å; Y83-I141 HydrophobicContact CD2-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.3Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.39Å; A138-I141 PolarHBondContact O-N 3.46Å; A139-I141 PolarHBondContact O-N 3.47Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.38Å
142T98.4Very high98.4Very high17 Ų1762.7 Ų62.710%0.10433%0.332CS..Hα-helixtrans-64.4-46175.3-68.10000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 3.5Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; A139-T142 WeakPolarHBondContact O-CB 3.2Å; A139-T142 PolarHBondContact O-N 3.07Å; T142-R144 PolarHBondContact O-N 2.82Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.23Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.11Å; T142-W146 HydrophobicContact CG2-CH2 4.28Å; T142-W146 HydrophobicContact CG2-CZ2 3.84Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 PolarHBondContact O-N 3.14Å
143Q98.8Very high98.4Very high37 Ų3767.5 Ų67.517%0.17336%0.355CS..Hα-helixtrans-51.4-53.7178.7175.6172.417.600111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.83Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 3.49Å; W132-Q143 VanDerWaalsContact O-NE2 3.15Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 3.37Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.83Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.25Å; Q143-E147 PolarHBondContact NE2-OE1 2.8Å; Q143-E147 WeakPolarHBondContact O-CB 3.45Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 3.32Å
144R98.7Very high98.3Very high158 Ų15869.9 Ų69.960%0.59636%0.36SS*.Hα-helixtrans-60.3-37-178.9-68.3170.9-167.6158.18.3112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.19Å; Q140-R144 PolarHBondContact O-N 3.05Å; Q140-R144 VanDerWaalsContact O-N 3.15Å; T142-R144 PolarHBondContact O-N 2.82Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 2.77Å
145K98.1Very high98.3Very high117 Ų11770 Ų7051%0.50936%0.358SS..Hα-helixtrans-67.2-44.7176.8-71.8176.3177.3-177.60111.4Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.32Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.38Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.23Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.83Å; K145-A148 PolarHBondContact O-N 3.45Å; K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 3.26Å
146W98.4Very high98.2Very high54 Ų5470.4 Ų70.421%0.20535%0.347CS..Hα-helixtrans-69.8-36.2-179.4-74.55.8000112.6Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CH2 3.8Å; Y115-W146 HydrophobicContact CD2-CZ3 4.29Å; Y115-W146 AromaticContact CE2-CH2 3.45Å; Y115-W146 HydrophobicContact CE2-CH2 3.45Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.45Å; Y115-W146 HydrophobicContact CE2-CZ2 4.45Å; Y115-W146 HydrophobicContact CE2-CZ3 4.11Å; Y115-W146 AromaticContact CZ-CH2 3.91Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.8Å; W132-W146 AromaticContact CD2-CE3 3.99Å; W132-W146 HydrophobicContact CD2-CE3 3.99Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CE3-CZ3 3.98Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 4Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.58Å; W132-W146 HydrophobicContact CZ3-CE3 3.58Å; W132-W146 AromaticContact CZ3-CZ3 3.36Å; W132-W146 HydrophobicContact CZ3-CZ3 3.36Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.11Å; T142-W146 HydrophobicContact CG2-CH2 4.28Å; T142-W146 HydrophobicContact CG2-CZ2 3.84Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 PolarHBondContact O-N 3.14Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.29Å; W146-R150 PolarHBondContact O-N 3.41Å; W146-E151 HydrophobicContact CB-CB 4Å; W146-E151 HydrophobicContact CB-CG 3.89Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.18Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 3.19Å
147E98.6Very high98.2Very high93 Ų9370.9 Ų70.944%0.43536%0.359SS..Hα-helixtrans-63.9-46.3171.7-72.9170.2173.400111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.25Å; Q143-E147 PolarHBondContact NE2-OE1 2.8Å; Q143-E147 WeakPolarHBondContact O-CB 3.45Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 3.32Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 3.23Å; E147-R150 PolarHBondContact O-N 2.86Å; E147-R150 VanDerWaalsContact O-N 3.13Å
148A98.5Very high98.2Very high86 Ų8667.9 Ų67.971%0.71134%0.335SS*.Hα-helixtrans-62.7-35.8176.600000112.8R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 2.77Å; K145-A148 PolarHBondContact O-N 3.45Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A98.1Very high98.3Very high51 Ų5167.7 Ų67.742%0.42133%0.333SS..THydrogen-bonded Turntrans-85.5-2.417700000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 3.26Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.29Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 3.23Å; A149-E151 VanDerWaalsContact C-N 3.26Å; A149-E151 HydrophobicContact CB-CG 4.06Å; A149-E151 PolarHBondContact O-N 3.12Å
150R97.9Very high98.3Very high157 Ų15772 Ų7259%0.59235%0.353SS*.THydrogen-bonded Turntrans54.737.9-177.5-57177.6172.2-144.36.7113.8W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.41Å; E147-R150 PolarHBondContact O-N 2.86Å; E147-R150 VanDerWaalsContact O-N 3.13Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 3.39Å; R150-E153 HydrophobicContact CB-CG 4.18Å; R150-E153 WeakPolarHBondContact CD-OE1 3.42Å; R150-E153 IonicContact CZ-OE1 3.91Å; R150-E153 IonicContact NE-OE1 3.96Å; R150-E153 IonicContact NH1-OE1 3.2Å; R150-E153 PolarHBondContact NH1-OE1 2.81Å; R150-E153 IonicContact NH1-OE2 3.85Å; R150-E153 WeakPolarHBondContact O-CB 3.3Å; R150-E153 PolarHBondContact O-N 3.02Å
151E97.9Very high98.2Very high63 Ų6369.4 Ų69.429%0.29435%0.347SS..Hα-helixtrans-59.4-33.1-177.6-66.6-68.2176.700112.7W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.31Å; W146-E151 HydrophobicContact CB-CB 4Å; W146-E151 HydrophobicContact CB-CG 3.89Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.18Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 3.19Å; A149-E151 VanDerWaalsContact C-N 3.26Å; A149-E151 HydrophobicContact CB-CG 4.06Å; A149-E151 PolarHBondContact O-N 3.12Å; E151-E153 PolarHBondContact O-N 3.49Å; E151-Q154 PolarHBondContact O-N 3.33Å; E151-L155 PolarHBondContact O-N 3.03Å; E151-L155 VanDerWaalsContact O-N 3.07Å
152A98.4Very high98.2Very high8 Ų870.5 Ų70.57%0.06635%0.353CS..Hα-helixtrans-59.6-33.4176.600000112.5L125 W132 R150 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; W132-A152 HydrophobicContact CZ2-CB 4.29Å; R150-A152 PolarHBondContact O-N 3.39Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 3.19Å
153E98.1Very high98.2Very high110 Ų11069.7 Ų69.751%0.51435%0.348SS..Hα-helixtrans-66.1-40.8178.4-63.3179.9-169.900111.4R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.18Å; R150-E153 WeakPolarHBondContact CD-OE1 3.42Å; R150-E153 IonicContact CZ-OE1 3.91Å; R150-E153 IonicContact NE-OE1 3.96Å; R150-E153 IonicContact NH1-OE1 3.2Å; R150-E153 PolarHBondContact NH1-OE1 2.81Å; R150-E153 IonicContact NH1-OE2 3.85Å; R150-E153 WeakPolarHBondContact O-CB 3.3Å; R150-E153 PolarHBondContact O-N 3.02Å; E151-E153 PolarHBondContact O-N 3.49Å; E153-A157 PolarHBondContact O-N 3.42Å
154Q96.7Very high98.2Very high126 Ų12668.4 Ų68.459%0.58934%0.343SS*.Hα-helixtrans-68.7-44.2178.1-61.4-176.740.300111.6E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.33Å; Q154-A157 PolarHBondContact O-N 2.63Å; Q154-Y158 PolarHBondContact O-N 2.62Å; Q154-Y158 VanDerWaalsContact O-N 3.13Å
155L97.8Very high98.2Very high25 Ų2566.5 Ų66.513%0.13134%0.341CS..Hα-helixtrans-64.1-42.9177.3-70.7170.9000111.3D113 L125 W132 E151 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.23Å; L125-L155 HydrophobicContact CD2-CB 4.3Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.74Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å; E151-L155 PolarHBondContact O-N 3.03Å; E151-L155 VanDerWaalsContact O-N 3.07Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.02Å; L155-Y158 WeakPolarHBondContact O-CB 3.45Å; L155-Y158 PolarHBondContact O-N 3.25Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 3.43Å
156R98.4Very high98.2Very high67 Ų6763.1 Ų63.125%0.25333%0.325SS..Hα-helixtrans-58.8-44.9175.3-177173.4177.4-127.8-14.5111.9L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.02Å; L129-R156 HydrophobicContact CB-CG 3.8Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 3.19Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.41Å; R156-L159 PolarHBondContact O-N 3.21Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.24Å; R156-E160 VanDerWaalsContact CZ-OE1 3.24Å; R156-E160 IonicContact CZ-OE2 3.19Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 3.29Å; R156-E160 PolarHBondContact NE-OE1 3.33Å; R156-E160 IonicContact NE-OE2 3.88Å; R156-E160 PolarHBondContact NE-OE2 3.28Å; R156-E160 IonicContact NH2-OE1 3.42Å; R156-E160 PolarHBondContact NH2-OE1 3.07Å; R156-E160 IonicContact NH2-OE2 2.63Å; R156-E160 PolarHBondContact NH2-OE2 3.06Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.03Å
157A98.4Very high98.1Very high65 Ų6560.6 Ų60.654%0.53732%0.315SS..Hα-helixtrans-60.1-39.3176.900000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.42Å; Q154-A157 PolarHBondContact O-N 2.63Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.02Å; A157-G161 PolarHBondContact O-N 2.9Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.1Very high98Very high49 Ų4962 Ų6219%0.19232%0.317CS..Iπ-helixtrans-66.1-47.7173.1169.2-98.9000112.2Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å; Q154-Y158 PolarHBondContact O-N 2.62Å; Q154-Y158 VanDerWaalsContact O-N 3.13Å; L155-Y158 WeakPolarHBondContact O-CB 3.45Å; L155-Y158 PolarHBondContact O-N 3.25Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.41Å; Y158-G161 CarbonylContact O-C 3.52Å; Y158-G161 PolarHBondContact O-N 3.29Å; Y158-L162 HydrophobicContact CD2-CB 3.8Å; Y158-L162 HydrophobicContact CD2-CD1 4.33Å; Y158-L162 HydrophobicContact CE2-CB 4.04Å; Y158-L162 PolarHBondContact O-N 3.15Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.28Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.42Å; Y158-C163 PolarHBondContact O-N 2.88Å
159L98.6Very high97.9Very high2 Ų263.4 Ų63.41%0.0130%0.303CS..Iπ-helixtrans-68.7-39-174.3-69.8170.1000112.7G99 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.24Å; L125-L159 HydrophobicContact CD2-CD1 3.79Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L155-L159 WeakPolarHBondContact O-CB 3.49Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 3.43Å; R156-L159 PolarHBondContact O-N 3.21Å
160E98.3Very high97.8Very high89 Ų8961 Ų6142%0.41628%0.284SS..Iπ-helixtrans-79.2-24.6177-68.7-180165.400113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L129-E160 HydrophobicContact CD1-CG 4.2Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.24Å; R156-E160 VanDerWaalsContact CZ-OE1 3.24Å; R156-E160 IonicContact CZ-OE2 3.19Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 3.29Å; R156-E160 PolarHBondContact NE-OE1 3.33Å; R156-E160 IonicContact NE-OE2 3.88Å; R156-E160 PolarHBondContact NE-OE2 3.28Å; R156-E160 IonicContact NH2-OE1 3.42Å; R156-E160 PolarHBondContact NH2-OE1 3.07Å; R156-E160 IonicContact NH2-OE2 2.63Å; R156-E160 PolarHBondContact NH2-OE2 3.06Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.03Å
161G98.2Very high97.6Very high22 Ų2255 Ų5523%0.22726%0.263CS..Iπ-helixtrans-108.7-95.8-177.800000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.9Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.52Å; Y158-G161 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.3Å; G161-C163 VanDerWaalsContact O-N 3.13Å; G161-V164 PolarHBondContact O-N 2.91Å; G161-E165 PolarHBondContact O-N 3.35Å
162L98Very high97.4Very high85 Ų8557.8 Ų57.845%0.44528%0.276SS..Iπ-helixtrans-54.2-38.3-169.6-70.2176.6000113.6Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.8Å; Y158-L162 HydrophobicContact CD2-CD1 4.33Å; Y158-L162 HydrophobicContact CE2-CB 4.04Å; Y158-L162 PolarHBondContact O-N 3.15Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-V164 PolarHBondContact O-N 3.23Å; L162-E165 PolarHBondContact O-N 3.15Å; L162-W166 WeakPolarHBondContact O-CB 3.23Å; L162-W166 PolarHBondContact O-N 3.27Å
163C98.4Very high97.1Very high0 Ų059.3 Ų59.30%028%0.283CS..Hα-helixtrans-60-48.2178.3-170.70000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.5Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.26Å; C100-C163 PolarHBondContact N-SG 3.15Å; C100-C163 WeakPolarHBondContact SG-CB 3.2Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å; Y158-C163 HydrophobicContact CD1-CB 4.28Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.42Å; Y158-C163 PolarHBondContact O-N 2.88Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.3Å; G161-C163 VanDerWaalsContact O-N 3.13Å; C163-L167 WeakPolarHBondContact O-CB 3.35Å; C163-L167 PolarHBondContact O-N 2.89Å
164V98.6Very high96.6Very high9 Ų954.1 Ų54.16%0.05526%0.259CS..Hα-helixtrans-65.7-42.5178.9175.60000111V102 G106 L108 G161 L162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.39Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; G106-V164 WeakPolarHBondContact O-CG1 3.48Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å; G161-V164 PolarHBondContact O-N 2.91Å; L162-V164 PolarHBondContact O-N 3.23Å; V164-L167 PolarHBondContact O-N 3.15Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.16Å
165E98.3Very high95.9Very high119 Ų11952.6 Ų52.656%0.55625%0.25SS*.Hα-helixtrans-61.6-47.7178.5-69.9174.7-176.300112.2G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.35Å; L162-E165 PolarHBondContact O-N 3.15Å; E165-R168 PolarHBondContact O-N 3.18Å; E165-R169 PolarHBondContact O-N 2.74Å
166W97.8Very high94.5Very high46 Ų4657.7 Ų57.717%0.17428%0.278CS..Hα-helixtrans-67-41.8178.6-81.9104000112M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.06Å; M4-W166 HydrophobicContact SD-CB 4.38Å; Y58-W166 AromaticContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CZ2 4.27Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CZ2 4.48Å; Y58-W166 AromaticContact CE2-CZ3 3.7Å; Y58-W166 HydrophobicContact CE2-CZ3 3.7Å; L162-W166 WeakPolarHBondContact O-CB 3.23Å; L162-W166 PolarHBondContact O-N 3.27Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.35Å; W166-R169 PolarHBondContact O-N 2.98Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CE3-CD1 4.39Å; W166-Y170 AromaticContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE2 4.19Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.88Å; W166-Y170 HydrophobicContact CZ3-CE1 3.88Å; W166-Y170 WeakPolarHBondContact O-CD2 3.47Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 2.98Å
167L97.9Very high92.8Very high0 Ų060.5 Ų60.50%029%0.292CS..Hα-helixtrans-58.5-46.6175.4175.752.2000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.3Å; H2-L167 HydrophobicContact CB-CD2 4.38Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.73Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.35Å; C163-L167 PolarHBondContact O-N 2.89Å; V164-L167 PolarHBondContact O-N 3.15Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.94Å; L167-Y170 PolarHBondContact O-N 3.19Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.43Å; L167-L171 PolarHBondContact O-N 3.27Å
168R96.3Very high90.8Very high123 Ų12359.6 Ų59.646%0.46428%0.277SS..Hα-helixtrans-60.3-43.1176.2-71.8173.9-177.3-175.32.4112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.87Å; G106-R168 PolarHBondContact O-NH2 3.46Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.16Å; E165-R168 PolarHBondContact O-N 3.18Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.35Å; R168-L171 PolarHBondContact O-N 3.03Å; R168-E172 PolarHBondContact O-N 3.2Å
169R95.8Very high88.4Confident115 Ų11564.6 Ų64.643%0.43430%0.303SS..Hα-helixtrans-60.5-45.5176.2177.8178.5173100.1-5.5111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 3.47Å; E54-R169 PolarHBondContact OE1-NE 2.92Å; E54-R169 IonicContact OE1-NH2 3.4Å; E54-R169 PolarHBondContact OE1-NH2 3.36Å; E54-R169 IonicContact OE2-CZ 3.94Å; E54-R169 IonicContact OE2-NE 3.69Å; E54-R169 IonicContact OE2-NH2 2.99Å; E54-R169 PolarHBondContact OE2-NH2 2.95Å; E165-R169 PolarHBondContact O-N 2.74Å; W166-R169 PolarHBondContact O-N 2.98Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.94Å; R169-E172 PolarHBondContact O-N 3.33Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 3.08Å; R169-N173 PolarHBondContact O-ND2 3.11Å; R169-N173 PolarHBondContact O-OD1 3.42Å
170Y95.6Very high85.9Confident1 Ų174.9 Ų74.90%0.00434%0.341CS..Hα-helixtrans-66.9-38179.9-63-32.2000112.9M4 V27 F32 W50 V51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.62Å; V27-Y170 HydrophobicContact CG2-CD2 3.84Å; V27-Y170 HydrophobicContact CG2-CG 4.32Å; F32-Y170 HydrophobicContact CE2-CD2 4.34Å; F32-Y170 AromaticContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CE2-CE2 3.7Å; F32-Y170 AromaticContact CE2-CZ 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.27Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å; W50-Y170 HydrophobicContact CE3-CD1 4.2Å; W50-Y170 HydrophobicContact CE3-CG 4.4Å; W50-Y170 HydrophobicContact CH2-CD1 4.44Å; W50-Y170 HydrophobicContact CH2-CD2 4.42Å; W50-Y170 HydrophobicContact CH2-CG 4.01Å; W50-Y170 VanDerWaalsContact CZ3-CB 3.5Å; W50-Y170 AromaticContact CZ3-CD1 3.52Å; W50-Y170 HydrophobicContact CZ3-CD1 3.52Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 HydrophobicContact CZ3-CE1 4.27Å; W50-Y170 AromaticContact CZ3-CG 3.49Å; W50-Y170 HydrophobicContact CZ3-CG 3.49Å; W50-Y170 VanDerWaalsContact CZ3-CG 3.49Å; V51-Y170 HydrophobicContact CG2-CE1 4.38Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.28Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 3.02Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CE3-CD1 4.39Å; W166-Y170 AromaticContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE1 3.52Å; W166-Y170 HydrophobicContact CE3-CE2 4.19Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.88Å; W166-Y170 HydrophobicContact CZ3-CE1 3.88Å; W166-Y170 WeakPolarHBondContact O-CD2 3.47Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 2.98Å; L167-Y170 PolarHBondContact O-N 3.19Å; Y170-N173 PolarHBondContact O-N 3.26Å; Y170-G174 PolarHBondContact O-N 3.15Å
171L94.8Very high83.2Confident30 Ų3077.9 Ų77.916%0.15738%0.381CS..Hα-helixtrans-63.4-43.4173.8-68.9167.5000111.6H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 4.07Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å; V27-L171 HydrophobicContact CG1-CD2 3.89Å; V27-L171 HydrophobicContact CG1-CG 4.43Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.43Å; L167-L171 PolarHBondContact O-N 3.27Å; R168-L171 PolarHBondContact O-N 3.03Å; L171-G174 CarbonylContact O-C 3.57Å; L171-G174 PolarHBondContact O-N 3.06Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 PolarHBondContact O-N 3.38Å; L171-L178 HydrophobicContact CD2-CD1 4.16Å
172E93.8Very high82.4Confident122 Ų12280.7 Ų80.757%0.5739%0.389SS*.Hα-helixtrans-66.5-44.7177.2-17061.8-154.600111.4R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.2Å; R169-E172 PolarHBondContact O-N 3.33Å; E172-G174 PolarHBondContact O-N 3.36Å; E172-K175 WeakPolarHBondContact O-CB 3.33Å; E172-K175 PolarHBondContact O-N 3.13Å; E172-K175 IonicContact OE2-NZ 3.7Å
173N92.1Very high81.6Confident41 Ų4180.5 Ų80.522%0.21939%0.386CS..Hα-helixtrans-60.4-32.7174.8-66.3-8.1000112.2W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.38Å; Q53-N173 PolarHBondContact NE2-ND2 3.01Å; Q53-N173 PolarHBondContact NE2-OD1 2.7Å; E54-N173 PolarHBondContact OE1-ND2 3.03Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 3.08Å; R169-N173 PolarHBondContact O-ND2 3.11Å; R169-N173 PolarHBondContact O-OD1 3.42Å; Y170-N173 PolarHBondContact O-N 3.26Å
174G87Confident80.7Confident0 Ų084.9 Ų84.90%041%0.408CS..Hα-helixtrans-92.3-5.9-177.800000114.6Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 3.15Å; L171-G174 CarbonylContact O-C 3.57Å; L171-G174 PolarHBondContact O-N 3.06Å; E172-G174 PolarHBondContact O-N 3.36Å; G174-D176 PolarHBondContact O-N 3.2Å; G174-K177 CarbonylContact O-C 3.49Å; G174-K177 WeakPolarHBondContact O-CA 3.42Å; G174-K177 PolarHBondContact O-N 3.4Å; G174-L178 WeakPolarHBondContact O-CB 3.44Å; G174-L178 WeakPolarHBondContact O-CG 3.34Å; G174-L178 PolarHBondContact O-N 2.95Å
175K82.3Confident79.6Confident95 Ų9589.4 Ų89.441%0.41343%0.428SS..Hα-helixtrans-53.7-45.2-166.5-167.8174.1-176.8174.40114.2L171 E172 K177L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 PolarHBondContact O-N 3.38Å; E172-K175 WeakPolarHBondContact O-CB 3.33Å; E172-K175 PolarHBondContact O-N 3.13Å; E172-K175 IonicContact OE2-NZ 3.7Å; K175-K177 PolarHBondContact O-N 2.84Å; K175-K177 VanDerWaalsContact O-N 3.16Å
176D67.9Low78.4Confident132 Ų13287.6 Ų87.671%0.70642%0.421SS*.Hα-helixtrans-68.7-14178.2-68.6-23.8000114G174G174-D176 PolarHBondContact O-N 3.2Å
177K62.8Low77.2Confident126 Ų12690.3 Ų90.355%0.54844%0.437SS..Hα-helixtrans-119.7-25.1-171.6-62.7-176-177.61760114.1G174 K175G174-K177 CarbonylContact O-C 3.49Å; G174-K177 WeakPolarHBondContact O-CA 3.42Å; G174-K177 PolarHBondContact O-N 3.4Å; K175-K177 PolarHBondContact O-N 2.84Å; K175-K177 VanDerWaalsContact O-N 3.16Å
178L56.3Low75.7Confident45 Ų4596.8 Ų96.824%0.23647%0.468CS..Hα-helixtrans-84.7-26.1178.1-69.1171.6000112.1L171 G174 R180L171-L178 HydrophobicContact CD2-CD1 4.16Å; G174-L178 WeakPolarHBondContact O-CB 3.44Å; G174-L178 WeakPolarHBondContact O-CG 3.34Å; G174-L178 PolarHBondContact O-N 2.95Å; L178-R180 VanDerWaalsContact C-N 3.25Å; L178-R180 PolarHBondContact O-N 3.4Å
179E48.4Very low74.1Confident155 Ų15594.8 Ų94.872%0.72447%0.468SS*.THydrogen-bonded Turntrans-80.8-1.1174-66-177172.800113.6
180R44.5Very low72.3Confident218 Ų21893.1 Ų93.182%0.82347%0.471SS*.THydrogen-bonded Turntrans-106.18.3-179.7-66.8-171.6-178.5-172.12.7114.3L178L178-R180 VanDerWaalsContact C-N 3.25Å; L178-R180 PolarHBondContact O-N 3.4Å
181A41.8Very low70.2Confident152 Ų152101.5 Ų101.5100%1.25651%0.514SS*.  trans-100.80177.200000111.3

Retrieved 181 of 181 residues in 933.1 ms (Link to these results)

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