A0A060VD19_HUMAN Loading...

MHC class I antigen

AlphaFold DB (B1PQ25), UniProt , Accession A0A060VD19, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.4Very high98.1Very high94 Ų9437.5 Ų37.566%0.65720%0.2SC*.  0147.60-54.60000107.7L102S1-L102 WeakPolarHBondContact CA-O 3.41Å; S1-L102 VanDerWaalsContact CB-O 3.29Å; S1-L102 WeakPolarHBondContact CB-O 3.26Å
2H97.6Very high98.1Very high50 Ų5035.8 Ų35.823%0.23119%0.194CC..EExtended strand (participates in β ladder)trans-138.8159.9-178.4-67.6-76.3000110D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.48Å; H2-D28 IonicContact CE1-OD2 2.81Å; H2-D28 IonicContact CG-OD2 2.77Å; H2-D28 IonicContact ND1-OD1 3.38Å; H2-D28 IonicContact ND1-OD2 3.49Å; H2-D28 PolarHBondContact ND1-OD2 2.91Å; H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; H2-L102 PolarHBondContact N-O 3.23Å; H2-L102 VanDerWaalsContact N-O 3.13Å; H2-L102 PolarHBondContact O-N 2.9Å; H2-L167 HydrophobicContact CB-CD1 4.4Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.22Å
3S98.4Very high97.9Very high27 Ų2737.8 Ų37.819%0.18920%0.197CC..EExtended strand (participates in β ladder)trans-135.6151.5179.164.70000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.45Å; S3-D28 PolarHBondContact N-OD1 3.43Å; S3-D28 PolarHBondContact O-N 3.34Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 VanDerWaalsContact CB-OD1 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.12Å
4M98.8Very high97.4Very high1 Ų139.1 Ų39.11%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-125.9124.7167.4-176171.762.100107.8Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.29Å; M4-Y6 HydrophobicContact CG-CE2 4.24Å; M4-Y6 HydrophobicContact SD-CE2 4.12Å; M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.35Å; M4-G99 CarbonylContact O-C 3.49Å; M4-G99 WeakPolarHBondContact O-CA 3.29Å; M4-C100 PolarHBondContact N-O 3.17Å; M4-C100 PolarHBondContact O-N 3.35Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.35Å; M4-C163 WeakPolarHBondContact CE-SG 3.33Å; M4-W166 HydrophobicContact CE-CB 4.09Å; M4-W166 HydrophobicContact SD-CB 4.39Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.23Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.48Å; M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.61Å
5R98.7Very high97Very high50 Ų5042.5 Ų42.519%0.18926%0.256CS..EExtended strand (participates in β ladder)trans-131.4135.8-177.8-59.1-61-176.391.66.7110.9F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.29Å; R5-Y26 PolarHBondContact N-O 2.88Å; R5-Y26 PolarHBondContact O-N 3.32Å; R5-M97 HydrophobicContact CG-SD 4.46Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; R5-Y98 WeakPolarHBondContact CA-O 3.45Å; R5-D101 IonicContact CZ-OD1 2.8Å; R5-D101 IonicContact NE-OD1 2.63Å; R5-D101 PolarHBondContact NE-OD1 2.86Å; R5-D101 IonicContact NH2-OD1 3.32Å; R5-D101 PolarHBondContact NH2-OD1 2.92Å; R5-D101 IonicContact NH2-OD2 3.99Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å; R5-H112 PolarHBondContact NH2-CD2 3.29Å; R5-H112 PolarHBondContact NH2-CE1 2.83Å; R5-H112 VanDerWaalsContact NH2-CE1 3.34Å; R5-H112 PolarHBondContact NH2-NE2 3.18Å
6Y98.8Very high96.7Very high11 Ų1153.6 Ų53.64%0.04329%0.292CS..EExtended strand (participates in β ladder)trans-109.3138.5166.9-71.2-88.5000109.6M4 Y8 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.29Å; M4-Y6 HydrophobicContact CG-CE2 4.24Å; M4-Y6 HydrophobicContact SD-CE2 4.12Å; Y6-Y8 HydrophobicContact CD1-CE1 4.48Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.19Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.29Å; Y6-V33 HydrophobicContact CE1-CG2 3.96Å; Y6-F66 HydrophobicContact CD1-CZ 4.47Å; Y6-F66 HydrophobicContact CE1-CZ 4.34Å; Y6-M97 WeakPolarHBondContact O-CA 3.37Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 AromaticContact CD2-CE2 3.88Å; Y6-Y98 HydrophobicContact CD2-CE2 3.88Å; Y6-Y98 AromaticContact CD2-CZ 3.74Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.17Å; Y6-Y98 HydrophobicContact CG-CE1 4.17Å; Y6-Y98 HydrophobicContact CG-CE2 4.34Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.39Å; Y6-Y98 PolarHBondContact O-N 3.07Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å
7F98.9Very high96.4Very high81 Ų8154 Ų5436%0.35531%0.312SS..EExtended strand (participates in β ladder)trans-121.8119.3176.2-58-96.1000109R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; F7-A23 WeakPolarHBondContact O-CA 3.4Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.25Å; F7-Y26 AromaticContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CE2 4.34Å; F7-Y26 AromaticContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; F7-R96 CarbonylContact C-O 3.55Å; F7-R96 WeakPolarHBondContact CA-O 3.21Å; F7-M97 HydrophobicContact CD1-CB 3.96Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CZ-CG 3.92Å
8Y98.8Very high96.3Very high6 Ų656.2 Ų56.22%0.02432%0.319CS..EExtended strand (participates in β ladder)trans-106.3141.5175-62.3-6.3000109.3Y6 F21 I22 A23 F66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.48Å; Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.09Å; Y8-F21 AromaticContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CE2-CZ 4.25Å; Y8-F21 HydrophobicContact CG-CE2 4.04Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.36Å; Y8-A23 HydrophobicContact CD1-CB 3.47Å; Y8-A23 VanDerWaalsContact CD1-CB 3.47Å; Y8-A23 HydrophobicContact CE1-CB 3.62Å; Y8-A23 HydrophobicContact CG-CB 4.44Å; Y8-F66 HydrophobicContact CE1-CD1 4.21Å; Y8-F66 AromaticContact CE1-CE1 3.63Å; Y8-F66 HydrophobicContact CE1-CE1 3.63Å; Y8-F66 AromaticContact CZ-CE1 3.77Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.39Å; Y8-Y73 AromaticContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CD2-CE2 3.72Å; Y8-Y73 AromaticContact CD2-CZ 3.9Å; Y8-Y73 HydrophobicContact CE2-CE2 4.42Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.38Å; Y8-R96 PolarHBondContact N-O 3.18Å; Y8-R96 PolarHBondContact O-N 2.82Å; Y8-Y98 HydrophobicContact CD1-CE1 4.42Å; Y8-Y98 HydrophobicContact CD2-CE1 4.34Å; Y8-Y98 AromaticContact CE1-CE1 3.79Å; Y8-Y98 HydrophobicContact CE1-CE1 3.79Å; Y8-Y98 AromaticContact CE2-CE1 3.76Å; Y8-Y98 HydrophobicContact CE2-CE1 3.76Å; Y8-Y98 AromaticContact CZ-CE1 3.44Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; Y8-Y98 AromaticContact CZ-CZ 3.88Å; Y8-Y98 PolarHBondContact OH-OH 2.86Å
9T98.8Very high96.3Very high36 Ų3654.4 Ų54.422%0.22131%0.309CS..EExtended strand (participates in β ladder)trans-137.6120.9174-60.10000108.6M11 F21 I22 I93 I94 Q95T9-M11 HydrophobicContact CG2-CG 3.89Å; T9-M11 HydrophobicContact CG2-SD 4.32Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; T9-I22 PolarHBondContact N-O 3.09Å; T9-I22 PolarHBondContact O-N 3.11Å; T9-I93 HydrophobicContact CG2-CG2 3.91Å; T9-I94 WeakPolarHBondContact CA-O 3.49Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å
10A98.6Very high96.4Very high2 Ų255 Ų552%0.01731%0.306CS..EExtended strand (participates in β ladder)trans-116.2124.5174.800000109.5R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.33Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; A10-Y73 HydrophobicContact CB-CD1 3.75Å; A10-Y73 HydrophobicContact CB-CG 3.93Å; A10-L77 HydrophobicContact CB-CD1 4.1Å; A10-I93 CarbonylContact O-C 3.55Å; A10-I93 WeakPolarHBondContact O-CA 3.47Å; A10-I94 HydrophobicContact CB-CB 4.49Å; A10-I94 PolarHBondContact N-O 2.66Å; A10-I94 PolarHBondContact O-N 2.73Å
11M98.4Very high96.5Very high54 Ų5452.4 Ų52.427%0.26629%0.292SS..EExtended strand (participates in β ladder)trans-122.9115.8-174.3-55171.466.600109.9T9 P19 R20 H92 I93T9-M11 HydrophobicContact CG2-CG 3.89Å; T9-M11 HydrophobicContact CG2-SD 4.32Å; M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.49Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; M11-R20 PolarHBondContact N-O 3.3Å; M11-R20 PolarHBondContact O-N 2.99Å; M11-H92 CarbonylContact C-O 3.57Å; M11-H92 WeakPolarHBondContact CA-O 3.35Å; M11-I93 HydrophobicContact CB-CG1 4.4Å; M11-I93 HydrophobicContact CE-CD1 3.99Å; M11-I93 HydrophobicContact CG-CD1 4.25Å; M11-I93 HydrophobicContact CG-CG1 4.03Å; M11-I93 HydrophobicContact CG-CG2 4.2Å
12S97.6Very high96.7Very high18 Ų1849.3 Ų49.313%0.12627%0.268CS..  trans-70.5148.5170.772.40000110.5S91 H92S12-S91 PolarHBondContact O-OG 2.91Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 3.44Å; S12-H92 PolarHBondContact OG-O 3.42Å
13R95.3Very high96.8Very high62 Ų6246.9 Ų46.923%0.23426%0.257CS..  trans-142.973.6-176.7-58.9172.5177.8-178.5-9.3110.6G15 R16 D38R13-G15 PolarHBondContact O-N 2.77Å; R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 2.94Å; R13-D38 IonicContact CZ-OD2 3.95Å; R13-D38 IonicContact NH1-OD2 3.68Å; R13-D38 PolarHBondContact NH1-OD2 3Å; R13-D38 IonicContact NH2-OD2 3.24Å
14P91.8Very high96.8Very high56 Ų5646.6 Ų46.636%0.36425%0.254SS..THydrogen-bonded Turntrans-50.4130.8-177.1-26.434.8000111.8R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.73Å; P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 WeakPolarHBondContact CG-O 3.13Å
15G91.5Very high96.8Very high89 Ų8946.6 Ų46.692%0.91825%0.253SS*.THydrogen-bonded Turntrans74.82.7-178.200000115.9R13R13-G15 PolarHBondContact O-N 2.77Å
16R92Very high96.8Very high220 Ų22047.5 Ų47.583%0.8326%0.257SS*.SBendtrans-125.223.2179.5-57.7-173.7-179.2-177.80.6113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 2.94Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.73Å
17G91.1Very high96.8Very high61 Ų6147 Ų4763%0.62926%0.255SS*.SBendtrans97.9-159.317800000113.9
18E94.2Very high96.7Very high94 Ų9445 Ų4544%0.43925%0.248SC..SBendtrans-70.5158.2-179.8-70.2-6416500112.1R20 R74E18-R20 PolarHBondContact O-N 2.85Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 3.24Å; E18-R74 VanDerWaalsContact OE2-CZ 3.31Å; E18-R74 IonicContact OE2-NE 3.67Å; E18-R74 PolarHBondContact OE2-NE 3.33Å; E18-R74 IonicContact OE2-NH1 2.98Å; E18-R74 IonicContact OE2-NH2 2.71Å
19P96.3Very high96.6Very high22 Ų2252.2 Ų52.214%0.14329%0.288CS..PPolyproline II helixtrans-57137.3173.2-25.135.1000112.2M11 R74 L77M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.49Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.41Å; P19-R74 HydrophobicContact CG-CG 4.11Å; P19-L77 HydrophobicContact CB-CD1 3.51Å; P19-L77 HydrophobicContact CG-CD1 3.72Å
20R98.1Very high96.6Very high65 Ų6553 Ų5325%0.24529%0.292CS..EExtended strand (participates in β ladder)trans-80.3135171-179-175.2-169.1173.214109.6A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.33Å; M11-R20 PolarHBondContact N-O 3.3Å; M11-R20 PolarHBondContact O-N 2.99Å; E18-R20 PolarHBondContact O-N 2.85Å; R20-I22 HydrophobicContact CG-CG1 4.2Å; R20-D36 IonicContact CZ-OD1 2.64Å; R20-D36 IonicContact CZ-OD2 3.84Å; R20-D36 IonicContact NE-OD1 2.72Å; R20-D36 PolarHBondContact NE-OD1 2.98Å; R20-D36 IonicContact NE-OD2 3.61Å; R20-D36 IonicContact NH2-OD1 2.91Å; R20-D36 PolarHBondContact NH2-OD1 3.09Å; R20-D36 IonicContact NH2-OD2 3.92Å; R20-D36 PolarHBondContact NH2-OD2 2.72Å; R20-S37 WeakPolarHBondContact CA-OG 3.47Å; R20-D38 WeakPolarHBondContact CD-OD2 3.06Å; R20-D38 HydrophobicContact CG-CB 4.3Å; R20-D38 IonicContact CZ-OD2 3.65Å; R20-D38 IonicContact NE-OD2 3.72Å
21F98.7Very high96.5Very high1 Ų155.4 Ų55.40%0.00430%0.303CS..EExtended strand (participates in β ladder)trans-114.7127.6172.5-179.7-98.4000110.1Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.09Å; Y8-F21 AromaticContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CE2-CZ 4.25Å; Y8-F21 HydrophobicContact CG-CE2 4.04Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; F21-A23 HydrophobicContact CE1-CB 3.83Å; F21-A23 HydrophobicContact CZ-CB 4.11Å; F21-F35 AromaticContact CD1-CD1 3.9Å; F21-F35 HydrophobicContact CD1-CD1 3.9Å; F21-F35 AromaticContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; F21-S37 PolarHBondContact N-OG 2.93Å; F21-S37 PolarHBondContact O-N 3.5Å; F21-S37 PolarHBondContact O-OG 3.4Å; F21-F66 HydrophobicContact CE1-CB 4.22Å; F21-F66 HydrophobicContact CE1-CD1 4.26Å; F21-N69 HydrophobicContact CE1-CB 4.13Å; F21-N69 HydrophobicContact CE2-CB 4.23Å; F21-N69 HydrophobicContact CZ-CB 3.73Å; F21-T70 HydrophobicContact CB-CG2 3.95Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.38Å; F21-Y73 HydrophobicContact CD2-CD2 4.03Å; F21-Y73 HydrophobicContact CD2-CG 4.11Å; F21-Y73 AromaticContact CE2-CD2 3.49Å; F21-Y73 HydrophobicContact CE2-CD2 3.49Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.49Å; F21-Y73 AromaticContact CE2-CE2 3.83Å; F21-Y73 HydrophobicContact CE2-CE2 3.83Å; F21-Y73 AromaticContact CE2-CG 3.97Å; F21-Y73 HydrophobicContact CE2-CG 3.97Å; F21-Y73 HydrophobicContact CZ-CD2 4.39Å
22I98.8Very high96.5Very high29 Ų2952.9 Ų52.915%0.14929%0.291CS..EExtended strand (participates in β ladder)trans-121.5134.5172.9-61.8166.1000107.6Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.36Å; T9-I22 PolarHBondContact N-O 3.09Å; T9-I22 PolarHBondContact O-N 3.11Å; R20-I22 HydrophobicContact CG-CG1 4.2Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; I22-F35 WeakPolarHBondContact CA-O 3.29Å
23A98.8Very high96.6Very high0 Ų052 Ų520%029%0.285CS..EExtended strand (participates in β ladder)trans-124.1137.316800000109.7F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.4Å; Y8-A23 HydrophobicContact CD1-CB 3.47Å; Y8-A23 VanDerWaalsContact CD1-CB 3.47Å; Y8-A23 HydrophobicContact CE1-CB 3.62Å; Y8-A23 HydrophobicContact CG-CB 4.44Å; F21-A23 HydrophobicContact CE1-CB 3.83Å; F21-A23 HydrophobicContact CZ-CB 4.11Å; A23-R34 CarbonylContact O-C 3.45Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; A23-F35 HydrophobicContact CB-CB 4.3Å; A23-F35 PolarHBondContact N-O 2.91Å; A23-F35 PolarHBondContact O-N 2.64Å; A23-F66 HydrophobicContact CB-CD1 3.65Å; A23-F66 HydrophobicContact CB-CE1 3.58Å; A23-F66 HydrophobicContact CB-CG 4.2Å; A23-F66 HydrophobicContact CB-CZ 4.04Å
24V98.9Very high96.8Very high21 Ų2152.1 Ų52.113%0.12729%0.285CS..EExtended strand (participates in β ladder)trans-133144.6172.2-63.50000109.6Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.19Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.25Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.39Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.23Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.14Å
25G98.8Very high97.1Very high0 Ų049.5 Ų49.50%027%0.268CS..EExtended strand (participates in β ladder)trans-119.3140.2177.200000110.7R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.38Å; G25-Q31 WeakPolarHBondContact O-CG 3.34Å; G25-F32 WeakPolarHBondContact O-CD1 3.27Å; G25-F32 PolarHBondContact O-N 3.22Å; G25-V33 PolarHBondContact N-O 3.46Å; G25-V33 VanDerWaalsContact N-O 3.07Å; G25-V33 PolarHBondContact O-N 3.38Å
26Y98.8Very high97.4Very high69 Ų6946.2 Ų46.227%0.27123%0.23SC..EExtended strand (participates in β ladder)trans-125.2140.3178-76.6-100.2000110.6M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.46Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; R5-Y26 PolarHBondContact N-O 2.88Å; R5-Y26 PolarHBondContact O-N 3.32Å; F7-Y26 AromaticContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CD2 3.92Å; F7-Y26 HydrophobicContact CD2-CE2 4.34Å; F7-Y26 AromaticContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.39Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3.28Å; Y26-Q31 HydrophobicContact CD1-CB 4.07Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.3Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 3.96Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å
27V98.6Very high97.7Very high0 Ų037.1 Ų37.10%020%0.199CC..EExtended strand (participates in β ladder)trans-111.9118.5158175.50000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; V27-D29 PolarHBondContact O-N 3.19Å; V27-T30 PolarHBondContact N-O 2.82Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.8Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; V27-W50 HydrophobicContact CB-CH2 4.29Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.66Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; V27-Y170 HydrophobicContact CG2-CD2 3.84Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å
28D97.1Very high98Very high39 Ų3938 Ų3821%0.20919%0.19CC..THydrogen-bonded Turntrans48.4-127.4-164.3-54.8-40.7000110.3H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.48Å; H2-D28 IonicContact CE1-OD2 2.81Å; H2-D28 IonicContact CG-OD2 2.77Å; H2-D28 IonicContact ND1-OD1 3.38Å; H2-D28 IonicContact ND1-OD2 3.49Å; H2-D28 PolarHBondContact ND1-OD2 2.91Å; S3-D28 PolarHBondContact N-OD1 3.43Å; S3-D28 PolarHBondContact O-N 3.34Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D96.3Very high98.1Very high159 Ų15935.2 Ų35.285%0.8518%0.183SC*.THydrogen-bonded Turntrans-90.18.2178.5-60.1-52000113.4V27V27-D29 PolarHBondContact O-N 3.19Å
30T97.9Very high98.2Very high52 Ų5239.8 Ų39.832%0.31922%0.222SC..EExtended strand (participates in β ladder)trans-101.6113.6-176.8-57.60000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.28Å; V27-T30 PolarHBondContact N-O 2.82Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.8Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 3.27Å; T30-A48 HydrophobicContact CG2-CB 4.3Å; T30-L178 HydrophobicContact CG2-CD2 4.22Å
31Q98.4Very high98.1Very high53 Ų5339.9 Ų39.925%0.24823%0.233CC..EExtended strand (participates in β ladder)trans-67.2126.4171.9-166.9-177.1-6.600110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.38Å; G25-Q31 WeakPolarHBondContact O-CG 3.34Å; Y26-Q31 HydrophobicContact CD1-CB 4.07Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.3Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 3.96Å; Q31-V33 PolarHBondContact NE2-O 3.26Å; Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; Q31-R47 CarbonylContact O-C 3.56Å
32F98.5Very high98Very high0 Ų041.6 Ų41.60%025%0.245CC..EExtended strand (participates in β ladder)trans-117.5-23-178.475.8-83.8000114.3M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.35Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.29Å; G25-F32 WeakPolarHBondContact O-CD1 3.27Å; G25-F32 PolarHBondContact O-N 3.22Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; T30-F32 PolarHBondContact O-N 3.27Å; F32-R47 PolarHBondContact O-N 3.19Å; F32-A48 HydrophobicContact CB-CB 4.2Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.38Å; F32-W50 HydrophobicContact CB-CZ3 4.01Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CH2 3.48Å; F32-W50 VanDerWaalsContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CZ2 4.15Å; F32-W50 HydrophobicContact CG-CZ3 4.23Å; F32-I51 HydrophobicContact CD2-CB 4.46Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.27Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; F32-Y170 HydrophobicContact CD2-CE2 4.44Å; F32-Y170 HydrophobicContact CE2-CD2 4.24Å; F32-Y170 AromaticContact CE2-CE2 3.64Å; F32-Y170 HydrophobicContact CE2-CE2 3.64Å; F32-Y170 AromaticContact CE2-CZ 3.96Å; F32-Y170 HydrophobicContact CZ-CD2 4.28Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å
33V98.6Very high98Very high1 Ų146.9 Ų46.91%0.00626%0.263CS..EExtended strand (participates in β ladder)trans-138.8154.3175.8-72.10000112.8Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.96Å; V24-V33 WeakPolarHBondContact CA-O 3.23Å; G25-V33 PolarHBondContact N-O 3.46Å; G25-V33 VanDerWaalsContact N-O 3.07Å; G25-V33 PolarHBondContact O-N 3.38Å; Q31-V33 PolarHBondContact NE2-O 3.26Å; V33-T44 HydrophobicContact CB-CG2 4.03Å; V33-T44 HydrophobicContact CG1-CG2 4.07Å; V33-E45 WeakPolarHBondContact CA-O 3.35Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.7Very high97.9Very high63 Ų6347.2 Ų47.224%0.23826%0.264CS..EExtended strand (participates in β ladder)trans-141.8143.6170.2-178.3176.8173.589.25.8110.7A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.45Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.14Å; R34-D36 IonicContact CZ-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 3.68Å; R34-D36 PolarHBondContact NH2-OD2 3.14Å; R34-T44 CarbonylContact O-C 3.59Å; R34-T44 WeakPolarHBondContact O-CA 3.4Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 3.13Å; R34-R47 HydrophobicContact CB-CG 3.91Å
35F98.8Very high97.9Very high2 Ų249.3 Ų49.31%0.00927%0.273CS..EExtended strand (participates in β ladder)trans-131143.5164176-85.1000109.3F21 I22 A23 P42 F66 K67F21-F35 AromaticContact CD1-CD1 3.9Å; F21-F35 HydrophobicContact CD1-CD1 3.9Å; F21-F35 AromaticContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.29Å; A23-F35 HydrophobicContact CB-CB 4.3Å; A23-F35 PolarHBondContact N-O 2.91Å; A23-F35 PolarHBondContact O-N 2.64Å; F35-P42 HydrophobicContact CE2-CB 3.98Å; F35-P42 HydrophobicContact CZ-CB 3.82Å; F35-F66 HydrophobicContact CB-CB 4.07Å; F35-F66 HydrophobicContact CB-CD2 3.44Å; F35-F66 VanDerWaalsContact CB-CD2 3.44Å; F35-F66 HydrophobicContact CB-CE2 4.06Å; F35-F66 HydrophobicContact CB-CG 3.88Å; F35-F66 HydrophobicContact CD1-CB 3.66Å; F35-F66 HydrophobicContact CD1-CG 4.32Å; F35-F66 HydrophobicContact CD2-CB 3.66Å; F35-F66 AromaticContact CD2-CD2 3.99Å; F35-F66 HydrophobicContact CD2-CD2 3.99Å; F35-F66 HydrophobicContact CD2-CG 4.26Å; F35-F66 HydrophobicContact CE1-CB 3.95Å; F35-F66 HydrophobicContact CE2-CB 3.96Å; F35-F66 HydrophobicContact CG-CB 3.5Å; F35-F66 AromaticContact CG-CD2 3.8Å; F35-F66 HydrophobicContact CG-CD2 3.8Å; F35-F66 AromaticContact CG-CG 3.91Å; F35-F66 HydrophobicContact CG-CG 3.91Å; F35-F66 HydrophobicContact CZ-CB 4.1Å; F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.13Å
36D98.7Very high97.9Very high20 Ų2051.7 Ų51.711%0.10729%0.288CS..EExtended strand (participates in β ladder)trans-141.2118.2178.6-161.5-29.6000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.64Å; R20-D36 IonicContact CZ-OD2 3.84Å; R20-D36 IonicContact NE-OD1 2.72Å; R20-D36 PolarHBondContact NE-OD1 2.98Å; R20-D36 IonicContact NE-OD2 3.61Å; R20-D36 IonicContact NH2-OD1 2.91Å; R20-D36 PolarHBondContact NH2-OD1 3.09Å; R20-D36 IonicContact NH2-OD2 3.92Å; R20-D36 PolarHBondContact NH2-OD2 2.72Å; R34-D36 IonicContact CZ-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 3.68Å; R34-D36 PolarHBondContact NH2-OD2 3.14Å; D36-D38 PolarHBondContact O-N 2.85Å; D36-D38 PolarHBondContact OD1-N 3.29Å; D36-A39 HydrophobicContact CB-CB 4.45Å; D36-A39 WeakPolarHBondContact O-CB 3.48Å; D36-A39 PolarHBondContact O-N 3.24Å
37S98.2Very high97.9Very high28 Ų2854.2 Ų54.220%0.19630%0.297CS..THydrogen-bonded Turntrans-66.9-21.1-17968.70000113.5R20 F21 A39 P42R20-S37 WeakPolarHBondContact CA-OG 3.47Å; F21-S37 PolarHBondContact N-OG 2.93Å; F21-S37 PolarHBondContact O-N 3.5Å; F21-S37 PolarHBondContact O-OG 3.4Å; S37-A39 VanDerWaalsContact C-N 3.33Å; S37-P42 WeakPolarHBondContact O-CG 3.31Å
38D97.2Very high97.8Very high80 Ų8054.5 Ų54.543%0.42830%0.3SS..THydrogen-bonded Turntrans-87.4-3.7179.9-769.7000112.6R13 R20 D36R13-D38 IonicContact CZ-OD2 3.95Å; R13-D38 IonicContact NH1-OD2 3.68Å; R13-D38 PolarHBondContact NH1-OD2 3Å; R13-D38 IonicContact NH2-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.06Å; R20-D38 HydrophobicContact CG-CB 4.3Å; R20-D38 IonicContact CZ-OD2 3.65Å; R20-D38 IonicContact NE-OD2 3.72Å; D36-D38 PolarHBondContact O-N 2.85Å; D36-D38 PolarHBondContact OD1-N 3.29Å
39A97Very high97.8Very high35 Ų3557.6 Ų57.629%0.28932%0.322SS..SBendtrans-62.8148.2175.100000110.7D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.45Å; D36-A39 WeakPolarHBondContact O-CB 3.48Å; D36-A39 PolarHBondContact O-N 3.24Å; S37-A39 VanDerWaalsContact C-N 3.33Å; A39-S41 PolarHBondContact O-N 3.34Å; A39-S41 VanDerWaalsContact O-N 3.13Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.27Å
40A96.6Very high97.8Very high118 Ų11850.7 Ų50.798%0.97528%0.284SS*.SBendtrans-58.6-29.4178.200000112.9
41S96.4Very high97.8Very high68 Ų6848.2 Ų48.248%0.47627%0.269SS..SBendtrans-134.686.9172.3-175.60000108.5A39 R43A39-S41 PolarHBondContact O-N 3.34Å; A39-S41 VanDerWaalsContact O-N 3.13Å; S41-R43 PolarHBondContact O-N 3.4Å
42P97.1Very high97.7Very high37 Ų3751.7 Ų51.724%0.2429%0.285CS..  trans-62.5110.6-175.3-24.235.2000111.7F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.98Å; F35-P42 HydrophobicContact CZ-CB 3.82Å; S37-P42 WeakPolarHBondContact O-CG 3.31Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.27Å; P42-K67 VanDerWaalsContact O-CE 3.29Å; P42-K67 WeakPolarHBondContact O-CE 3.18Å
43R98.1Very high97.5Very high140 Ų14057.2 Ų57.253%0.52831%0.311SS..  trans-144.5160.5177.670.5-178.6107.6176.58.2110.2S41 E45 T63S41-R43 PolarHBondContact O-N 3.4Å; R43-E45 HydrophobicContact CG-CG 4.1Å; R43-T63 HydrophobicContact CB-CG2 4.25Å
44T98.4Very high97.5Very high6 Ų657.8 Ų57.84%0.03731%0.313CS..  trans-73.8132.5169.6-47.20000108.7V33 R34 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.03Å; V33-T44 HydrophobicContact CG1-CG2 4.07Å; R34-T44 CarbonylContact O-C 3.59Å; R34-T44 WeakPolarHBondContact O-CA 3.4Å; T44-W59 HydrophobicContact CG2-CE3 4.07Å; T44-W59 HydrophobicContact CG2-CZ3 3.91Å; T44-N62 HydrophobicContact CG2-CB 4.33Å; T44-T63 PolarHBondContact N-OG1 3.38Å; T44-T63 WeakPolarHBondContact OG1-CA 3.44Å; T44-T63 PolarHBondContact OG1-N 2.77Å; T44-T63 VanDerWaalsContact OG1-N 3.14Å; T44-T63 PolarHBondContact OG1-OG1 3.25Å; T44-F66 HydrophobicContact CG2-CD2 4.29Å; T44-F66 HydrophobicContact CG2-CE2 3.78Å; T44-F66 VanDerWaalsContact OG1-CD2 3.27Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.02Å
45E98.1Very high97.4Very high65 Ų6556.1 Ų56.130%0.30432%0.316SS..EExtended strand (participates in β ladder)trans-119.7138.3-176.8-63.2174.7157.800110.3V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.35Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 3.13Å; R43-E45 HydrophobicContact CG-CG 4.1Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.92Å
46P98.3Very high97.3Very high50 Ų5060 Ų6033%0.32534%0.341SS..EExtended strand (participates in β ladder)trans-65.6145.7172.428.6-34.3000110.8I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.63Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.61Å; P46-W59 HydrophobicContact CB-CZ2 4Å; P46-W59 HydrophobicContact CB-CZ3 4.45Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å
47R98.3Very high97.3Very high122 Ų12265.8 Ų65.846%0.4637%0.368SS..  trans-129.10.2175.8-60.3-65172.1174.7-1.9113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; Q31-R47 CarbonylContact O-C 3.56Å; F32-R47 PolarHBondContact O-N 3.19Å; R34-R47 HydrophobicContact CB-CG 3.91Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.92Å
48A97.1Very high97.3Very high6 Ų665 Ų655%0.0536%0.361CS..SBendtrans-138.9146.1172.600000110.5T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.3Å; F32-A48 HydrophobicContact CB-CB 4.2Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.13Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 3.3Å
49P96.8Very high97.3Very high104 Ų10463.1 Ų63.168%0.67535%0.347SS*.G310 helixtrans-59.8-37.8-176.2-25.934.7000113.9I51 E52P49-I51 PolarHBondContact O-N 3.23Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 3.13Å; P49-E52 VanDerWaalsContact O-N 3.13Å
50W96.4Very high97.4Very high15 Ų1566.9 Ų66.96%0.05736%0.363CS..G310 helixtrans-70.3-13.4-175.854.3-105.8000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.29Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.38Å; F32-W50 HydrophobicContact CB-CZ3 4.01Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CH2 3.48Å; F32-W50 VanDerWaalsContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CZ2 4.15Å; F32-W50 HydrophobicContact CG-CZ3 4.23Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.13Å; W50-Q53 WeakPolarHBondContact O-CG 3.37Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.17Å; W50-Y170 AromaticContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.67Å; W50-Y170 HydrophobicContact CZ3-CG 3.67Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å
51I97.6Very high97.5Very high0 Ų066.3 Ų66.30%034%0.335CS..G310 helixtrans-87.5-19.2173.9-164.171.1000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.46Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.27Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; P46-I51 HydrophobicContact CB-CG2 3.63Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 3.3Å; P49-I51 PolarHBondContact O-N 3.23Å; I51-Q53 PolarHBondContact O-N 2.93Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.45Å; I51-E54 PolarHBondContact O-N 2.72Å; I51-Y58 HydrophobicContact CD1-CE1 4.22Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 WeakPolarHBondContact O-CZ2 3.47Å; I51-Y170 HydrophobicContact CD1-CD1 3.81Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E96.3Very high97.5Very high126 Ų12663.8 Ų63.859%0.58932%0.316SS*.THydrogen-bonded Turntrans-65.3-20.4-177.1-63.8-178.7-170.200113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 3.13Å; P49-E52 VanDerWaalsContact O-N 3.13Å; E52-E54 PolarHBondContact O-N 2.91Å
53Q95.6Very high97.6Very high115 Ų11562.7 Ų62.754%0.53731%0.309SS..THydrogen-bonded Turntrans-72.4-11.9174.670.7-176.840.600114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.37Å; I51-Q53 PolarHBondContact O-N 2.93Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 3.07Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.14Å; Q53-N173 PolarHBondContact NE2-OD1 3.09Å
54E97.4Very high97.6Very high13 Ų1361.4 Ų61.46%0.06131%0.309CS..SBendtrans-67.6138.2174.6-64.4-61.2164.500110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.45Å; I51-E54 PolarHBondContact O-N 2.72Å; E52-E54 PolarHBondContact O-N 2.91Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4.11Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.36Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 3.49Å; E54-R169 IonicContact OE1-CZ 3.56Å; E54-R169 IonicContact OE1-NE 2.69Å; E54-R169 PolarHBondContact OE1-NE 2.79Å; E54-R169 IonicContact OE1-NH2 3.58Å; E54-R169 PolarHBondContact OE1-NH2 3.45Å; E54-R169 IonicContact OE2-CZ 3.63Å; E54-R169 IonicContact OE2-NE 2.81Å; E54-R169 PolarHBondContact OE2-NE 3.19Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 3.04Å; E54-N173 PolarHBondContact OE1-ND2 3.22Å; E54-N173 VanDerWaalsContact OE1-ND2 3.14Å
55G97.1Very high97.6Very high29 Ų2964.6 Ų64.630%0.29933%0.325SS..  trans-69.2166.9-176.300000114.3E57 Y58G55-E57 PolarHBondContact O-N 3.41Å; G55-Y58 WeakPolarHBondContact O-CB 3.21Å; G55-Y58 PolarHBondContact O-N 3.04Å
56P97.4Very high97.6Very high82 Ų8261.7 Ų61.753%0.53231%0.312SS..Hα-helixtrans-56.8-33.4-179.323.2-32.7000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.44Å; P56-W59 PolarHBondContact O-N 3.31Å; P56-W59 VanDerWaalsContact O-N 3.12Å; P56-D60 WeakPolarHBondContact O-CB 3.38Å; P56-D60 PolarHBondContact O-N 3.07Å
57E97.9Very high97.6Very high142 Ų14263.7 Ų63.766%0.66432%0.315SS*.Hα-helixtrans-61.8-35.4178.8-6077.9-170.800112.1G55 R61G55-E57 PolarHBondContact O-N 3.41Å; E57-R61 WeakPolarHBondContact O-CB 3.35Å; E57-R61 PolarHBondContact O-N 3.16Å
58Y97.8Very high97.6Very high12 Ų1261.5 Ų61.55%0.04732%0.315CS..Hα-helixtrans-64.2-47.4174.8171.5-92.4000110.7I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.22Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4.11Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.36Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.21Å; G55-Y58 PolarHBondContact O-N 3.04Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.44Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.35Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.13Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.15Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.27Å; Y58-N62 WeakPolarHBondContact O-CB 3.16Å; Y58-N62 PolarHBondContact O-N 3.02Å; Y58-N62 PolarHBondContact O-ND2 3.14Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.33Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.43Å; Y58-W166 AromaticContact CE2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CZ3 3.86Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.29Å; Y58-Y170 PolarHBondContact OH-OH 3.29Å
59W98.4Very high97.7Very high40 Ų4062.4 Ų62.415%0.15232%0.319CS..Hα-helixtrans-67.6-41.7-177.7-64111000112.3V33 T44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; T44-W59 HydrophobicContact CG2-CE3 4.07Å; T44-W59 HydrophobicContact CG2-CZ3 3.91Å; P46-W59 HydrophobicContact CB-CH2 3.61Å; P46-W59 HydrophobicContact CB-CZ2 4Å; P46-W59 HydrophobicContact CB-CZ3 4.45Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 WeakPolarHBondContact O-CZ2 3.47Å; E54-W59 PolarHBondContact O-NE1 3.49Å; P56-W59 PolarHBondContact O-N 3.31Å; P56-W59 VanDerWaalsContact O-N 3.12Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 2.75Å
60D98.4Very high97.7Very high114 Ų11458.1 Ų58.161%0.6129%0.292SS*.Hα-helixtrans-65.3-45.9177.5-75.2-18000111.1P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.38Å; P56-D60 PolarHBondContact O-N 3.07Å; D60-T63 PolarHBondContact O-N 2.77Å; D60-Q64 PolarHBondContact O-N 3.03Å
61R98.1Very high97.8Very high107 Ų10761.5 Ų61.540%0.40431%0.308SS..Hα-helixtrans-60-50.8177.3-174.8-177.869.4168.34.2111.7E57 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.35Å; E57-R61 PolarHBondContact O-N 3.16Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 2.95Å; R61-Q64 PolarHBondContact O-N 2.81Å; R61-I65 HydrophobicContact CG-CD1 4.07Å; R61-I65 WeakPolarHBondContact O-CG1 3.07Å; R61-I65 PolarHBondContact O-N 3.15Å
62N98Very high97.8Very high14 Ų1464.5 Ų64.58%0.07533%0.327CS..Hα-helixtrans-64.9-38.4-179.8-78.5-76.1000112T44 Y58 Q64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.33Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.35Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.13Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.15Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.27Å; Y58-N62 WeakPolarHBondContact O-CB 3.16Å; Y58-N62 PolarHBondContact O-N 3.02Å; Y58-N62 PolarHBondContact O-ND2 3.14Å; N62-Q64 VanDerWaalsContact C-N 3.32Å; N62-Q64 PolarHBondContact O-N 2.81Å; N62-I65 PolarHBondContact O-N 2.66Å; N62-F66 HydrophobicContact CB-CE2 4.36Å; N62-F66 VanDerWaalsContact O-CD2 3.24Å; N62-F66 WeakPolarHBondContact O-CD2 3.4Å; N62-F66 PolarHBondContact O-N 2.8Å
63T98.6Very high97.9Very high14 Ų1459.2 Ų59.29%0.08630%0.301CS..Hα-helixtrans-60.1-44.1174.4-650000111.4R43 T44 W59 D60 R61 F66 K67R43-T63 HydrophobicContact CB-CG2 4.25Å; T44-T63 PolarHBondContact N-OG1 3.38Å; T44-T63 WeakPolarHBondContact OG1-CA 3.44Å; T44-T63 PolarHBondContact OG1-N 2.77Å; T44-T63 VanDerWaalsContact OG1-N 3.14Å; T44-T63 PolarHBondContact OG1-OG1 3.25Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 2.75Å; D60-T63 PolarHBondContact O-N 2.77Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 2.95Å; T63-F66 PolarHBondContact O-N 2.63Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.49Å; T63-K67 PolarHBondContact O-N 3.38Å
64Q98.5Very high98Very high114 Ų11456.1 Ų56.153%0.53328%0.284SS..Hα-helixtrans-65.7-40.3177.8-170.758.724.400111.9D60 R61 N62 F66 K67 T68D60-Q64 PolarHBondContact O-N 3.03Å; R61-Q64 PolarHBondContact O-N 2.81Å; N62-Q64 VanDerWaalsContact C-N 3.32Å; N62-Q64 PolarHBondContact O-N 2.81Å; Q64-F66 PolarHBondContact O-N 3.25Å; Q64-K67 PolarHBondContact O-N 2.8Å; Q64-T68 PolarHBondContact O-N 3.16Å; Q64-T68 PolarHBondContact O-OG1 3.45Å; Q64-T68 VanDerWaalsContact O-OG1 3.13Å
65I97.9Very high98Very high73 Ų7361 Ų6137%0.37431%0.308SS..Hα-helixtrans-58.4-48174.7-70.8166.5000110.8R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.07Å; R61-I65 WeakPolarHBondContact O-CG1 3.07Å; R61-I65 PolarHBondContact O-N 3.15Å; N62-I65 PolarHBondContact O-N 2.66Å; I65-K67 PolarHBondContact O-N 3.32Å; I65-T68 PolarHBondContact O-N 3.01Å; I65-N69 PolarHBondContact O-N 3.38Å; I65-N69 PolarHBondContact O-ND2 3.05Å; I65-N69 VanDerWaalsContact O-ND2 3.14Å
66F98.4Very high98Very high3 Ų361.5 Ų61.51%0.01331%0.306CS..Hα-helixtrans-69.5-31.7179.5-63.6-43.2000113.5Y6 Y8 F21 A23 F35 T44 N62 T63 Q64 N69 T70Y6-F66 HydrophobicContact CD1-CZ 4.47Å; Y6-F66 HydrophobicContact CE1-CZ 4.34Å; Y8-F66 HydrophobicContact CE1-CD1 4.21Å; Y8-F66 AromaticContact CE1-CE1 3.63Å; Y8-F66 HydrophobicContact CE1-CE1 3.63Å; Y8-F66 AromaticContact CZ-CE1 3.77Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.39Å; F21-F66 HydrophobicContact CE1-CB 4.22Å; F21-F66 HydrophobicContact CE1-CD1 4.26Å; A23-F66 HydrophobicContact CB-CD1 3.65Å; A23-F66 HydrophobicContact CB-CE1 3.58Å; A23-F66 HydrophobicContact CB-CG 4.2Å; A23-F66 HydrophobicContact CB-CZ 4.04Å; F35-F66 HydrophobicContact CB-CB 4.07Å; F35-F66 HydrophobicContact CB-CD2 3.44Å; F35-F66 VanDerWaalsContact CB-CD2 3.44Å; F35-F66 HydrophobicContact CB-CE2 4.06Å; F35-F66 HydrophobicContact CB-CG 3.88Å; F35-F66 HydrophobicContact CD1-CB 3.66Å; F35-F66 HydrophobicContact CD1-CG 4.32Å; F35-F66 HydrophobicContact CD2-CB 3.66Å; F35-F66 AromaticContact CD2-CD2 3.99Å; F35-F66 HydrophobicContact CD2-CD2 3.99Å; F35-F66 HydrophobicContact CD2-CG 4.26Å; F35-F66 HydrophobicContact CE1-CB 3.95Å; F35-F66 HydrophobicContact CE2-CB 3.96Å; F35-F66 HydrophobicContact CG-CB 3.5Å; F35-F66 AromaticContact CG-CD2 3.8Å; F35-F66 HydrophobicContact CG-CD2 3.8Å; F35-F66 AromaticContact CG-CG 3.91Å; F35-F66 HydrophobicContact CG-CG 3.91Å; F35-F66 HydrophobicContact CZ-CB 4.1Å; T44-F66 HydrophobicContact CG2-CD2 4.29Å; T44-F66 HydrophobicContact CG2-CE2 3.78Å; T44-F66 VanDerWaalsContact OG1-CD2 3.27Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.02Å; N62-F66 HydrophobicContact CB-CE2 4.36Å; N62-F66 VanDerWaalsContact O-CD2 3.24Å; N62-F66 WeakPolarHBondContact O-CD2 3.4Å; N62-F66 PolarHBondContact O-N 2.8Å; T63-F66 PolarHBondContact O-N 2.63Å; Q64-F66 PolarHBondContact O-N 3.25Å; F66-N69 PolarHBondContact O-N 2.79Å; F66-T70 PolarHBondContact O-N 2.84Å; F66-T70 PolarHBondContact O-OG1 3Å
67K98.2Very high98Very high92 Ų9258 Ų5840%0.428%0.283SS..Hα-helixtrans-64.3-43.5170.9-76.7178177.7176.70112.1F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.13Å; P42-K67 VanDerWaalsContact O-CE 3.29Å; P42-K67 WeakPolarHBondContact O-CE 3.18Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.49Å; T63-K67 PolarHBondContact O-N 3.38Å; Q64-K67 PolarHBondContact O-N 2.8Å; I65-K67 PolarHBondContact O-N 3.32Å; K67-T70 WeakPolarHBondContact O-CB 3.29Å; K67-T70 PolarHBondContact O-N 3.15Å; K67-Q71 PolarHBondContact O-N 3.04Å
68T98.3Very high98Very high76 Ų7657.9 Ų57.947%0.46628%0.276SS..Hα-helixtrans-61.5-48.5173.8-60.90000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.16Å; Q64-T68 PolarHBondContact O-OG1 3.45Å; Q64-T68 VanDerWaalsContact O-OG1 3.13Å; I65-T68 PolarHBondContact O-N 3.01Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.85Å; T68-Q71 PolarHBondContact O-N 2.04Å; T68-T72 PolarHBondContact O-N 3.01Å; T68-T72 VanDerWaalsContact O-N 3.08Å; T68-T72 PolarHBondContact O-OG1 2.83Å
69N98Very high97.9Very high25 Ų2561.2 Ų61.213%0.13430%0.295CS..Hα-helixtrans-57.9-38.6176.4-81.6-52.9000112.3F21 I65 F66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.13Å; F21-N69 HydrophobicContact CE2-CB 4.23Å; F21-N69 HydrophobicContact CZ-CB 3.73Å; I65-N69 PolarHBondContact O-N 3.38Å; I65-N69 PolarHBondContact O-ND2 3.05Å; I65-N69 VanDerWaalsContact O-ND2 3.14Å; F66-N69 PolarHBondContact O-N 2.79Å; N69-Q71 PolarHBondContact O-N 3.41Å; N69-T72 PolarHBondContact O-N 3.44Å; N69-T72 VanDerWaalsContact O-N 3.11Å; N69-Y73 HydrophobicContact CB-CD2 4.26Å; N69-Y73 HydrophobicContact CB-CE2 4.42Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.5Å; N69-Y73 PolarHBondContact O-N 2.85Å
70T98.1Very high97.9Very high15 Ų1559.9 Ų59.99%0.09229%0.291CS..Hα-helixtrans-53.9-39.8175.5-58.90000111.6F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.95Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.38Å; F66-T70 PolarHBondContact O-N 2.84Å; F66-T70 PolarHBondContact O-OG1 3Å; K67-T70 WeakPolarHBondContact O-CB 3.29Å; K67-T70 PolarHBondContact O-N 3.15Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.85Å; T70-R74 WeakPolarHBondContact O-CB 3.32Å; T70-R74 PolarHBondContact O-N 2.9Å
71Q97.9Very high97.8Very high85 Ų8557.7 Ų57.740%0.39727%0.274SS..Hα-helixtrans-73.5-45176-55.3-51.2-53.900111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.04Å; T68-Q71 PolarHBondContact O-N 2.04Å; N69-Q71 PolarHBondContact O-N 3.41Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.86Å; Q71-R74 WeakPolarHBondContact O-CB 3.5Å; Q71-R74 PolarHBondContact O-N 3.36Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-E75 PolarHBondContact O-N 3.3Å; Q71-E75 VanDerWaalsContact O-N 3.09Å
72T97.8Very high97.8Very high64 Ų6454.6 Ų54.639%0.39328%0.276SS..Hα-helixtrans-57.4-42.7177.8-560000112.5T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.01Å; T68-T72 VanDerWaalsContact O-N 3.08Å; T68-T72 PolarHBondContact O-OG1 2.83Å; N69-T72 PolarHBondContact O-N 3.44Å; N69-T72 VanDerWaalsContact O-N 3.11Å; T72-E75 PolarHBondContact O-N 3Å; T72-S76 WeakPolarHBondContact O-CB 3.22Å; T72-S76 PolarHBondContact O-N 3.11Å; T72-S76 PolarHBondContact O-OG 2.95Å
73Y97.9Very high97.8Very high15 Ų1556.7 Ų56.76%0.05928%0.283CS..Hα-helixtrans-73.4-29.9179.4-84.5-88.5000112.9Y8 A10 F21 N69 Q71 S76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CD2-CE2 3.72Å; Y8-Y73 AromaticContact CD2-CZ 3.9Å; Y8-Y73 HydrophobicContact CE2-CE2 4.42Å; A10-Y73 HydrophobicContact CB-CD1 3.75Å; A10-Y73 HydrophobicContact CB-CG 3.93Å; F21-Y73 HydrophobicContact CD2-CD2 4.03Å; F21-Y73 HydrophobicContact CD2-CG 4.11Å; F21-Y73 AromaticContact CE2-CD2 3.49Å; F21-Y73 HydrophobicContact CE2-CD2 3.49Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.49Å; F21-Y73 AromaticContact CE2-CE2 3.83Å; F21-Y73 HydrophobicContact CE2-CE2 3.83Å; F21-Y73 AromaticContact CE2-CG 3.97Å; F21-Y73 HydrophobicContact CE2-CG 3.97Å; F21-Y73 HydrophobicContact CZ-CD2 4.39Å; N69-Y73 HydrophobicContact CB-CD2 4.26Å; N69-Y73 HydrophobicContact CB-CE2 4.42Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.5Å; N69-Y73 PolarHBondContact O-N 2.85Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.86Å; Y73-S76 PolarHBondContact O-N 3.02Å; Y73-L77 WeakPolarHBondContact O-CB 3.39Å; Y73-L77 WeakPolarHBondContact O-CG 3.37Å; Y73-L77 PolarHBondContact O-N 2.83Å; Y73-I94 HydrophobicContact CD1-CB 4.11Å; Y73-I94 HydrophobicContact CD1-CD1 4.28Å; Y73-I94 HydrophobicContact CD1-CG2 3.9Å; Y73-I94 HydrophobicContact CE1-CB 4.33Å; Y73-I94 HydrophobicContact CE1-CG2 3.67Å; Y73-R96 WeakPolarHBondContact OH-CB 3.36Å; Y73-R96 WeakPolarHBondContact OH-CD 3.5Å
74R97.6Very high97.8Very high49 Ų4959 Ų5919%0.18529%0.291CS..Hα-helixtrans-61.1-46.1170.6178.7-170.6-59.31710.8111.2E18 P19 T70 Q71 L77 R78E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 3.24Å; E18-R74 VanDerWaalsContact OE2-CZ 3.31Å; E18-R74 IonicContact OE2-NE 3.67Å; E18-R74 PolarHBondContact OE2-NE 3.33Å; E18-R74 IonicContact OE2-NH1 2.98Å; E18-R74 IonicContact OE2-NH2 2.71Å; P19-R74 HydrophobicContact CG-CB 4.41Å; P19-R74 HydrophobicContact CG-CG 4.11Å; T70-R74 WeakPolarHBondContact O-CB 3.32Å; T70-R74 PolarHBondContact O-N 2.9Å; Q71-R74 WeakPolarHBondContact O-CB 3.5Å; Q71-R74 PolarHBondContact O-N 3.36Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; R74-L77 PolarHBondContact O-N 3.38Å; R74-R78 PolarHBondContact O-N 2.81Å
75E97.5Very high97.7Very high117 Ų11760.9 Ų60.955%0.54730%0.304SS..Hα-helixtrans-65.8-41.1175.2-68.5178.8-17900111.6Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.3Å; Q71-E75 VanDerWaalsContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 3Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.91Å; E75-R78 WeakPolarHBondContact O-CB 3.41Å; E75-R78 PolarHBondContact O-N 3.02Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-N79 PolarHBondContact O-N 2.81Å; E75-N79 PolarHBondContact O-ND2 3.07Å
76S97.8Very high97.7Very high38 Ų3860.2 Ų60.227%0.26630%0.299SS..Hα-helixtrans-60.3-41177.3-58.60000112T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.22Å; T72-S76 PolarHBondContact O-N 3.11Å; T72-S76 PolarHBondContact O-OG 2.95Å; Y73-S76 PolarHBondContact O-N 3.02Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 2.9Å; S76-N79 PolarHBondContact O-N 2.85Å; S76-L80 WeakPolarHBondContact O-CG 3.38Å; S76-L80 PolarHBondContact O-N 2.86Å
77L98.1Very high97.5Very high9 Ų963.7 Ų63.75%0.04732%0.324CS..Hα-helixtrans-60.2-40.7174.7-80.9163.5000112A10 P19 Y73 R74 E75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.1Å; P19-L77 HydrophobicContact CB-CD1 3.51Å; P19-L77 HydrophobicContact CG-CD1 3.72Å; Y73-L77 WeakPolarHBondContact O-CB 3.39Å; Y73-L77 WeakPolarHBondContact O-CG 3.37Å; Y73-L77 PolarHBondContact O-N 2.83Å; R74-L77 PolarHBondContact O-N 3.38Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.91Å; L77-R81 WeakPolarHBondContact O-CB 3.1Å; L77-R81 PolarHBondContact O-N 2.79Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.12Å; L77-I94 HydrophobicContact CB-CD1 4.35Å; L77-I94 HydrophobicContact CD2-CD1 3.92Å; L77-I94 HydrophobicContact CD2-CG1 3.72Å; L77-I94 HydrophobicContact CG-CD1 3.7Å; L77-I94 HydrophobicContact CG-CG1 4.05Å; L77-Y117 HydrophobicContact CD2-CE2 4.41Å
78R96.5Very high97.2Very high139 Ų13966 Ų6653%0.52534%0.336SS..Hα-helixtrans-66.5-42.8176.3-66.2175.4-174.8166.61.1111.6R74 E75 S76 G82R74-R78 PolarHBondContact O-N 2.81Å; E75-R78 WeakPolarHBondContact O-CB 3.41Å; E75-R78 PolarHBondContact O-N 3.02Å; E75-R78 VanDerWaalsContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 2.9Å; R78-G82 PolarHBondContact O-N 3.06Å
79N97.1Very high96.9Very high83 Ų8366.5 Ų66.544%0.44435%0.348SS..Hα-helixtrans-63.8-48.9178.9-72-26000111.9E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 2.81Å; E75-N79 PolarHBondContact O-ND2 3.07Å; S76-N79 PolarHBondContact O-N 2.85Å; N79-R81 PolarHBondContact O-N 2.69Å; N79-G82 WeakPolarHBondContact O-CA 3.2Å; N79-G82 PolarHBondContact O-N 3.23Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 2.95Å
80L97.8Very high96.7Very high12 Ų1266.2 Ų66.26%0.06335%0.352CS..Hα-helixtrans-63.1-44-179.3-70.1173.2000111.6S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CG 3.38Å; S76-L80 PolarHBondContact O-N 2.86Å; L80-G82 PolarHBondContact O-N 3.23Å; L80-Y83 HydrophobicContact CD2-CD2 4.26Å; L80-Y83 PolarHBondContact O-N 2.74Å; L80-Y84 HydrophobicContact CD2-CE2 4.28Å; L80-Y84 WeakPolarHBondContact O-CD2 3.24Å; L80-Y84 PolarHBondContact O-N 2.89Å; L80-I94 HydrophobicContact CD1-CD1 3.45Å; L80-I94 VanDerWaalsContact CD1-CD1 3.45Å; L80-I94 HydrophobicContact CD1-CG1 3.56Å; L80-Y117 HydrophobicContact CB-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD2 4.23Å; L80-Y117 HydrophobicContact CB-CE1 4.08Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CD2 3.51Å; L80-Y117 HydrophobicContact CD1-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CG 3.94Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y117 HydrophobicContact CG-CE2 4.5Å; L80-Y122 HydrophobicContact CD2-CD1 4.48Å; L80-Y122 HydrophobicContact CD2-CD2 4.29Å; L80-Y122 HydrophobicContact CD2-CE1 3.78Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 VanDerWaalsContact CD2-OH 3.24Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.43Å
81R96.9Very high96.6Very high68 Ų6869.1 Ų69.126%0.25737%0.372SS..Hα-helixtrans-52.8-41.3173.2-172.4-172.767167.311.9111.5L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.1Å; L77-R81 PolarHBondContact O-N 2.79Å; L77-R81 VanDerWaalsContact O-N 3.13Å; N79-R81 PolarHBondContact O-N 2.69Å; R81-N85 PolarHBondContact O-N 3.31Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.27Å; R81-Q86 PolarHBondContact O-N 3.13Å; R81-E88 IonicContact CZ-OE1 3.97Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 VanDerWaalsContact NH1-CB 3.32Å; R81-E88 IonicContact NH1-OE1 3.29Å; R81-E88 PolarHBondContact NH1-OE1 3.18Å; R81-E88 IonicContact NH2-OE1 3.52Å; R81-E88 PolarHBondContact NH2-OE1 3.28Å
82G97.1Very high96.6Very high42 Ų4265.9 Ų65.943%0.43336%0.357SS..Hα-helixtrans-65.7-44.8174.200000113.4R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.06Å; N79-G82 WeakPolarHBondContact O-CA 3.2Å; N79-G82 PolarHBondContact O-N 3.23Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 3.23Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 2.93Å; G82-N85 PolarHBondContact O-N 3.06Å; G82-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-OD1 3.18Å
83Y97.9Very high96.7Very high57 Ų5765.1 Ų65.122%0.22435%0.35CS..Hα-helixtrans-61.9-35179.7-64.7-6.9000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 2.95Å; L80-Y83 HydrophobicContact CD2-CD2 4.26Å; L80-Y83 PolarHBondContact O-N 2.74Å; Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CB 4.42Å; Y83-I141 HydrophobicContact CD2-CD1 4.39Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.13Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.15Å; Y83-K145 PolarHBondContact OH-NZ 3.14Å
84Y97.9Very high96.7Very high64 Ų6464.9 Ų64.925%0.25135%0.35SS..THydrogen-bonded Turntrans-93.14.5178-67.1-75.3000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.28Å; L80-Y84 WeakPolarHBondContact O-CD2 3.24Å; L80-Y84 PolarHBondContact O-N 2.89Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 2.93Å; Y84-Q86 PolarHBondContact O-N 3.12Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.42Å; Y84-Y117 HydrophobicContact CD2-CE1 3.42Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.42Å; Y84-Y117 AromaticContact CE2-CD1 3.38Å; Y84-Y117 HydrophobicContact CE2-CD1 3.38Å; Y84-Y117 AromaticContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CG 4.36Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.48Å; Y84-Y122 HydrophobicContact CE2-CE2 4.13Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 2.89Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.91Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97Very high96.8Very high152 Ų15266.6 Ų66.681%0.81336%0.36SS*.THydrogen-bonded Turntrans51.239.4-177.1-58.7-58.1000113.5R81 G82R81-N85 PolarHBondContact O-N 3.31Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.06Å; G82-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-OD1 3.18Å
86Q97.1Very high96.8Very high59 Ų5963.2 Ų63.228%0.27634%0.342SS..  trans-87151.7-176.3-70.9166.8-3000112.1R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.27Å; R81-Q86 PolarHBondContact O-N 3.13Å; Y84-Q86 PolarHBondContact O-N 3.12Å; Q86-H92 PolarHBondContact NE2-CE1 2.82Å; Q86-H92 PolarHBondContact OE1-CE1 2.84Å; Q86-H92 PolarHBondContact OE1-ND1 2.96Å; Q86-Y117 PolarHBondContact OE1-OH 3.39Å
87S95.2Very high96.8Very high77 Ų7762.1 Ų62.154%0.53833%0.333SS..  trans-70155.9-179.378.70000113.1A89 G90S87-A89 PolarHBondContact O-N 3.1Å; S87-G90 PolarHBondContact O-N 2.92Å
88E91.4Very high96.9Very high139 Ų13962.8 Ų62.865%0.6534%0.335SS*.THydrogen-bonded Turntrans-69.9-21177-51.1-146.9118.300114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; R81-E88 IonicContact CZ-OE1 3.97Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 VanDerWaalsContact NH1-CB 3.32Å; R81-E88 IonicContact NH1-OE1 3.29Å; R81-E88 PolarHBondContact NH1-OE1 3.18Å; R81-E88 IonicContact NH2-OE1 3.52Å; R81-E88 PolarHBondContact NH2-OE1 3.28Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.29Å
89A92.5Very high97Very high87 Ų8756.2 Ų56.272%0.71931%0.31SS*.THydrogen-bonded Turntrans-77.5-12.8-179.600000113S87S87-A89 PolarHBondContact O-N 3.1Å
90G93.2Very high97.1Very high20 Ų2052.2 Ų52.221%0.20629%0.289CS..  trans-74.6133.8-179.200000113.1P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.13Å; S87-G90 PolarHBondContact O-N 2.92Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.29Å; G90-H92 PolarHBondContact O-CD2 2.84Å
91S96.8Very high97.1Very high76 Ų7653 Ų5353%0.53129%0.293SS..  trans-84.4131.9165.1-178.60000108.9S12S12-S91 PolarHBondContact O-OG 2.91Å
92H98.3Very high97.2Very high16 Ų1650 Ų507%0.07428%0.282CS..  trans-133.1153.5-175.4-62.8-72.7000110.9M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.57Å; M11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 3.44Å; S12-H92 PolarHBondContact OG-O 3.42Å; L77-H92 HydrophobicContact CD2-CB 4.12Å; Q86-H92 PolarHBondContact NE2-CE1 2.82Å; Q86-H92 PolarHBondContact OE1-CE1 2.84Å; Q86-H92 PolarHBondContact OE1-ND1 2.96Å; G90-H92 PolarHBondContact O-CD2 2.84Å; H92-Y117 HydrophobicContact CB-CE2 3.85Å; H92-Y117 WeakPolarHBondContact CB-OH 3.16Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 2.84Å; H92-D118 WeakPolarHBondContact CA-OD1 3.17Å; H92-D118 WeakPolarHBondContact CB-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 2.86Å; H92-D118 IonicContact CG-OD1 3.06Å; H92-D118 IonicContact CG-OD2 3.74Å; H92-D118 IonicContact ND1-OD1 3.4Å; H92-D118 IonicContact ND1-OD2 3.85Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å
93I98.4Very high97.2Very high49 Ų4948.3 Ų48.325%0.25127%0.265SS..EExtended strand (participates in β ladder)trans-129.2130.8-177.6-54.9-178.2000109.8T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.91Å; A10-I93 CarbonylContact O-C 3.55Å; A10-I93 WeakPolarHBondContact O-CA 3.47Å; M11-I93 HydrophobicContact CB-CG1 4.4Å; M11-I93 HydrophobicContact CE-CD1 3.99Å; M11-I93 HydrophobicContact CG-CD1 4.25Å; M11-I93 HydrophobicContact CG-CG1 4.03Å; M11-I93 HydrophobicContact CG-CG2 4.2Å; I93-Q95 HydrophobicContact CG2-CG 3.9Å; I93-Y117 WeakPolarHBondContact O-CA 3.43Å; I93-Y117 VanDerWaalsContact O-CD2 3.27Å; I93-Y117 WeakPolarHBondContact O-CD2 2.94Å; I93-D118 PolarHBondContact N-OD1 3.49Å; I93-D118 PolarHBondContact O-N 2.91Å
94I98.6Very high97Very high9 Ų951.5 Ų51.55%0.04629%0.293CS..EExtended strand (participates in β ladder)trans-106134.3162.9-55.9171.3000107.9T9 A10 Y73 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.49Å; A10-I94 HydrophobicContact CB-CB 4.49Å; A10-I94 PolarHBondContact N-O 2.66Å; A10-I94 PolarHBondContact O-N 2.73Å; Y73-I94 HydrophobicContact CD1-CB 4.11Å; Y73-I94 HydrophobicContact CD1-CD1 4.28Å; Y73-I94 HydrophobicContact CD1-CG2 3.9Å; Y73-I94 HydrophobicContact CE1-CB 4.33Å; Y73-I94 HydrophobicContact CE1-CG2 3.67Å; L77-I94 HydrophobicContact CB-CD1 4.35Å; L77-I94 HydrophobicContact CD2-CD1 3.92Å; L77-I94 HydrophobicContact CD2-CG1 3.72Å; L77-I94 HydrophobicContact CG-CD1 3.7Å; L77-I94 HydrophobicContact CG-CG1 4.05Å; L80-I94 HydrophobicContact CD1-CD1 3.45Å; L80-I94 VanDerWaalsContact CD1-CD1 3.45Å; L80-I94 HydrophobicContact CD1-CG1 3.56Å; I94-A116 WeakPolarHBondContact CA-O 3.32Å; I94-Y117 HydrophobicContact CG1-CD2 3.84Å; I94-Y117 HydrophobicContact CG1-CE2 4.18Å
95Q98.8Very high96.8Very high85 Ų8553.1 Ų53.140%0.39731%0.306SS..EExtended strand (participates in β ladder)trans-120.9144.3169.8-63.1173-83.700109.4Y8 T9 I93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.38Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å; I93-Q95 HydrophobicContact CG2-CG 3.9Å; Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 WeakPolarHBondContact O-CA 3.27Å; Q95-A116 HydrophobicContact CB-CB 4.4Å; Q95-A116 PolarHBondContact N-O 3.49Å; Q95-A116 PolarHBondContact O-N 2.96Å
96R98.7Very high96.6Very high47 Ų4747 Ų4718%0.17728%0.278CS..EExtended strand (participates in β ladder)trans-133.8136.2170.4-177.6-178.8177.8-166.2-4109.3F7 Y8 Y73 Y98 D113 Q114 L155F7-R96 CarbonylContact C-O 3.55Å; F7-R96 WeakPolarHBondContact CA-O 3.21Å; Y8-R96 PolarHBondContact N-O 3.18Å; Y8-R96 PolarHBondContact O-N 2.82Å; Y73-R96 WeakPolarHBondContact OH-CB 3.36Å; Y73-R96 WeakPolarHBondContact OH-CD 3.5Å; R96-Y98 HydrophobicContact CG-CD1 4.35Å; R96-D113 IonicContact CZ-OD1 3.59Å; R96-D113 IonicContact NE-OD1 3.96Å; R96-D113 PolarHBondContact NE-OD1 2.81Å; R96-D113 IonicContact NE-OD2 2.8Å; R96-D113 IonicContact NH2-OD1 3.07Å; R96-D113 PolarHBondContact NH2-OD1 2.89Å; R96-D113 IonicContact NH2-OD2 3.83Å; R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.18Å; R96-L155 VanDerWaalsContact NH2-CD2 3.31Å
97M98.7Very high96.5Very high15 Ų1552 Ų527%0.07429%0.294CS..EExtended strand (participates in β ladder)trans-120.2128.2168.1-175-74.1-66.500108R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CG-SD 4.46Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; Y6-M97 WeakPolarHBondContact O-CA 3.37Å; F7-M97 HydrophobicContact CD1-CB 3.96Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CZ-CG 3.92Å; M97-H112 HydrophobicContact CE-CB 3.8Å; M97-H112 HydrophobicContact SD-CB 4.11Å; M97-D113 WeakPolarHBondContact O-CA 3.18Å; M97-Q114 HydrophobicContact CB-CG 4.09Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.85Å; M97-Q114 PolarHBondContact N-O 3.45Å; M97-Q114 PolarHBondContact O-N 2.85Å
98Y98.8Very high96.6Very high23 Ų2350.9 Ų50.99%0.0928%0.282CS..EExtended strand (participates in β ladder)trans-145.3158.3173.173.8-81.8000110.9R5 Y6 Y8 R96 H112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.45Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 AromaticContact CD2-CE2 3.88Å; Y6-Y98 HydrophobicContact CD2-CE2 3.88Å; Y6-Y98 AromaticContact CD2-CZ 3.74Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.17Å; Y6-Y98 HydrophobicContact CG-CE1 4.17Å; Y6-Y98 HydrophobicContact CG-CE2 4.34Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.39Å; Y6-Y98 PolarHBondContact O-N 3.07Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å; Y8-Y98 HydrophobicContact CD1-CE1 4.42Å; Y8-Y98 HydrophobicContact CD2-CE1 4.34Å; Y8-Y98 AromaticContact CE1-CE1 3.79Å; Y8-Y98 HydrophobicContact CE1-CE1 3.79Å; Y8-Y98 AromaticContact CE2-CE1 3.76Å; Y8-Y98 HydrophobicContact CE2-CE1 3.76Å; Y8-Y98 AromaticContact CZ-CE1 3.44Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; Y8-Y98 AromaticContact CZ-CZ 3.88Å; Y8-Y98 PolarHBondContact OH-OH 2.86Å; R96-Y98 HydrophobicContact CG-CD1 4.35Å; Y98-H112 CarbonylContact C-O 3.54Å; Y98-H112 WeakPolarHBondContact CA-O 3.25Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.39Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.5Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.91Å
99G98.7Very high97Very high0 Ų050.1 Ų50.10%028%0.282CS..EExtended strand (participates in β ladder)trans155-172.4-178.500000113.6M4 H112 L159M4-G99 CarbonylContact O-C 3.49Å; M4-G99 WeakPolarHBondContact O-CA 3.29Å; G99-H112 PolarHBondContact N-O 2.8Å; G99-H112 PolarHBondContact O-N 2.86Å; G99-L159 WeakPolarHBondContact O-CD2 3.09Å
100C98.8Very high97.2Very high0 Ų050.5 Ų50.50%027%0.265CS..EExtended strand (participates in β ladder)trans-133.2148-173.851.90000111.3S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 3.17Å; M4-C100 PolarHBondContact O-N 3.35Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.28Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 PolarHBondContact SG-O 3.45Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.36Å
101D98.6Very high97.5Very high29 Ų2949.8 Ų49.816%0.15526%0.257CS..EExtended strand (participates in β ladder)trans-110.1135.7171.6-53.1-28.3000108.8H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; S3-D101 VanDerWaalsContact CB-OD1 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.12Å; R5-D101 IonicContact CZ-OD1 2.8Å; R5-D101 IonicContact NE-OD1 2.63Å; R5-D101 PolarHBondContact NE-OD1 2.86Å; R5-D101 IonicContact NH2-OD1 3.32Å; R5-D101 PolarHBondContact NH2-OD1 2.92Å; R5-D101 IonicContact NH2-OD2 3.99Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å; D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 WeakPolarHBondContact O-CB 3.31Å; D101-L109 PolarHBondContact O-N 3.48Å; D101-R110 HydrophobicContact CB-CB 4.43Å; D101-R110 PolarHBondContact N-O 3.02Å; D101-R110 PolarHBondContact O-N 3.32Å; D101-H112 IonicContact OD1-CD2 3.08Å; D101-H112 IonicContact OD1-NE2 3.58Å; D101-H112 IonicContact OD2-CD2 2.66Å; D101-H112 IonicContact OD2-CE1 3.49Å; D101-H112 IonicContact OD2-NE2 3.49Å; D101-H112 PolarHBondContact OD2-NE2 2.86Å
102L98.3Very high97.5Very high4 Ų447.3 Ų47.32%0.02124%0.237CC..EExtended strand (participates in β ladder)trans-106.2135.3174-55.7-176.8000111.2S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.41Å; S1-L102 VanDerWaalsContact CB-O 3.29Å; S1-L102 WeakPolarHBondContact CB-O 3.26Å; H2-L102 PolarHBondContact N-O 3.23Å; H2-L102 VanDerWaalsContact N-O 3.13Å; H2-L102 PolarHBondContact O-N 2.9Å; L102-R107 CarbonylContact C-O 3.59Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.43Å; L102-V164 HydrophobicContact CD1-CG1 4.45Å; L102-V164 HydrophobicContact CD2-CB 4.22Å; L102-V164 HydrophobicContact CD2-CG1 3.78Å; L102-V164 HydrophobicContact CD2-CG2 3.89Å; L102-L167 HydrophobicContact CD1-CB 4.27Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.23Å; L102-R168 HydrophobicContact CD1-CG 3.97Å
103G97.1Very high97.6Very high7 Ų746.7 Ų46.77%0.07223%0.234CC..  trans-67.8172.9169.400000112.3D105 G106 R107G103-D105 PolarHBondContact O-N 3.37Å; G103-G106 PolarHBondContact O-N 3.46Å; G103-R107 PolarHBondContact N-O 3.12Å
104P94Very high97.6Very high124 Ų12448.8 Ų48.881%0.80524%0.243SC*.THydrogen-bonded Turntrans-59.4-24.7176.2-23.834.6000114.2G106P104-G106 PolarHBondContact O-N 2.83Å
105D93.7Very high97.6Very high98 Ų9849.1 Ų49.152%0.52425%0.246SC..THydrogen-bonded Turntrans-82.44175.373.7-26.1000113.1G103 R107G103-D105 PolarHBondContact O-N 3.37Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 WeakPolarHBondContact OD1-CB 3.36Å; D105-R107 PolarHBondContact OD1-N 2.7Å; D105-R107 VanDerWaalsContact OD1-N 3.13Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.28Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.19Å; D105-R107 IonicContact OD2-CZ 3.42Å; D105-R107 IonicContact OD2-NE 2.75Å; D105-R107 IonicContact OD2-NH1 3.25Å; D105-R107 PolarHBondContact OD2-NH1 3.21Å
106G92.3Very high97.6Very high22 Ų2245.8 Ų45.823%0.22723%0.234CC..SBendtrans72.97.1-179.900000114.3G103 P104 R168G103-G106 PolarHBondContact O-N 3.46Å; P104-G106 PolarHBondContact O-N 2.83Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 3.41Å; G106-R168 PolarHBondContact O-NH2 2.86Å
107R96.1Very high97.6Very high165 Ų16544.1 Ų44.162%0.62323%0.227SC*.SBendtrans-85.3156.8174.9-67.5-169.617193.1-1.7111.5L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.59Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.43Å; G103-R107 PolarHBondContact N-O 3.12Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 WeakPolarHBondContact OD1-CB 3.36Å; D105-R107 PolarHBondContact OD1-N 2.7Å; D105-R107 VanDerWaalsContact OD1-N 3.13Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.28Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.19Å; D105-R107 IonicContact OD2-CZ 3.42Å; D105-R107 IonicContact OD2-NE 2.75Å; D105-R107 IonicContact OD2-NH1 3.25Å; D105-R107 PolarHBondContact OD2-NH1 3.21Å; R107-L109 PolarHBondContact O-N 3.14Å; R107-L109 VanDerWaalsContact O-N 3.16Å
108L98Very high97.6Very high54 Ų5446.5 Ų46.528%0.28324%0.24SC..EExtended strand (participates in β ladder)trans-57.1119.9172.9-177.269.5000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.19Å; L108-L129 HydrophobicContact CD2-CD1 4.35Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L108-V164 HydrophobicContact CB-CG2 4.02Å; L108-V164 HydrophobicContact CD1-CG2 4.09Å
109L97.9Very high97.5Very high122 Ų12248.2 Ų48.264%0.63927%0.265SS*.EExtended strand (participates in β ladder)trans-92.3-43.2171.5178.962.9000110.4D101 R107D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 WeakPolarHBondContact O-CB 3.31Å; D101-L109 PolarHBondContact O-N 3.48Å; R107-L109 PolarHBondContact O-N 3.14Å; R107-L109 VanDerWaalsContact O-N 3.16Å
110R97.8Very high97.5Very high96 Ų9655.9 Ų55.936%0.36230%0.298SS..EExtended strand (participates in β ladder)trans-157.4138.4-177.7-173.3173.1179.7126.45.1111.9C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.28Å; D101-R110 HydrophobicContact CB-CB 4.43Å; D101-R110 PolarHBondContact N-O 3.02Å; D101-R110 PolarHBondContact O-N 3.32Å; L108-R110 WeakPolarHBondContact CD1-O 3.19Å; R110-H112 WeakPolarHBondContact CD-CE1 3.35Å; R110-H112 PolarHBondContact NE-CE1 3.45Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.42Å; R110-E127 IonicContact CZ-OE1 3.11Å; R110-E127 IonicContact NH1-OE1 2.66Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 3.95Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 2.73Å; R110-E127 PolarHBondContact NH2-OE1 3.38Å
111G98.5Very high97.5Very high5 Ų562.3 Ų62.35%0.05233%0.333CS..EExtended strand (participates in β ladder)trans-100.5150.3166.600000111.4
112H98.6Very high97.5Very high23 Ų2361.5 Ų61.511%0.10633%0.327CS..EExtended strand (participates in β ladder)trans-132.8137.1-179.1-57.7-96000110.2R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 3.29Å; R5-H112 PolarHBondContact NH2-CE1 2.83Å; R5-H112 VanDerWaalsContact NH2-CE1 3.34Å; R5-H112 PolarHBondContact NH2-NE2 3.18Å; M97-H112 HydrophobicContact CE-CB 3.8Å; M97-H112 HydrophobicContact SD-CB 4.11Å; Y98-H112 CarbonylContact C-O 3.54Å; Y98-H112 WeakPolarHBondContact CA-O 3.25Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.39Å; G99-H112 PolarHBondContact N-O 2.8Å; G99-H112 PolarHBondContact O-N 2.86Å; D101-H112 IonicContact OD1-CD2 3.08Å; D101-H112 IonicContact OD1-NE2 3.58Å; D101-H112 IonicContact OD2-CD2 2.66Å; D101-H112 IonicContact OD2-CE1 3.49Å; D101-H112 IonicContact OD2-NE2 3.49Å; D101-H112 PolarHBondContact OD2-NE2 2.86Å; R110-H112 WeakPolarHBondContact CD-CE1 3.35Å; R110-H112 PolarHBondContact NE-CE1 3.45Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å
113D98.8Very high97.5Very high3 Ų361.5 Ų61.52%0.01633%0.327CS..EExtended strand (participates in β ladder)trans-152.1112.8163-173.475.8000108.7R96 M97 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.59Å; R96-D113 IonicContact NE-OD1 3.96Å; R96-D113 PolarHBondContact NE-OD1 2.81Å; R96-D113 IonicContact NE-OD2 2.8Å; R96-D113 IonicContact NH2-OD1 3.07Å; R96-D113 PolarHBondContact NH2-OD1 2.89Å; R96-D113 IonicContact NH2-OD2 3.83Å; M97-D113 WeakPolarHBondContact O-CA 3.18Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.5Å; D113-A124 CarbonylContact O-C 3.54Å; D113-A124 WeakPolarHBondContact O-CA 3.13Å; D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 PolarHBondContact O-N 2.94Å; D113-L155 HydrophobicContact CB-CD1 4.3Å
114Q98.7Very high97.6Very high93 Ų9362.5 Ų62.544%0.43534%0.335SS..EExtended strand (participates in β ladder)trans-142.7141.3-179.467.9-165.61400110.8R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.18Å; M97-Q114 HydrophobicContact CB-CG 4.09Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.85Å; M97-Q114 PolarHBondContact N-O 3.45Å; M97-Q114 PolarHBondContact O-N 2.85Å; Q114-I123 WeakPolarHBondContact CA-O 3.38Å; Q114-A124 HydrophobicContact CB-CB 3.92Å
115S98.8Very high97.9Very high16 Ų1657.3 Ų57.311%0.11230%0.301CS..EExtended strand (participates in β ladder)trans-123.6145.8178.8-58.10000111.1Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 WeakPolarHBondContact O-CA 3.27Å; S115-Y122 WeakPolarHBondContact O-CA 3.3Å; S115-Y122 WeakPolarHBondContact O-CB 3.41Å; S115-Y122 PolarHBondContact O-N 3.24Å; S115-I123 PolarHBondContact N-O 3.32Å; S115-I123 PolarHBondContact O-N 2.92Å
116A98.8Very high98.1Very high16 Ų1654.8 Ų54.813%0.13229%0.287CS..EExtended strand (participates in β ladder)trans-125.6150.2175.400000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.32Å; Q95-A116 HydrophobicContact CB-CB 4.4Å; Q95-A116 PolarHBondContact N-O 3.49Å; Q95-A116 PolarHBondContact O-N 2.96Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.41Å
117Y98.8Very high98.4Very high11 Ų1160.2 Ų60.24%0.04331%0.307CS..EExtended strand (participates in β ladder)trans-127.2126.8174.8-173-122.9000110.1L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.41Å; L80-Y117 HydrophobicContact CB-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD2 4.23Å; L80-Y117 HydrophobicContact CB-CE1 4.08Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CD2 3.51Å; L80-Y117 HydrophobicContact CD1-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CG 3.94Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y117 HydrophobicContact CG-CE2 4.5Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.42Å; Y84-Y117 HydrophobicContact CD2-CE1 3.42Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.42Å; Y84-Y117 AromaticContact CE2-CD1 3.38Å; Y84-Y117 HydrophobicContact CE2-CD1 3.38Å; Y84-Y117 AromaticContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CG 4.36Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Q86-Y117 PolarHBondContact OE1-OH 3.39Å; H92-Y117 HydrophobicContact CB-CE2 3.85Å; H92-Y117 WeakPolarHBondContact CB-OH 3.16Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 2.84Å; I93-Y117 WeakPolarHBondContact O-CA 3.43Å; I93-Y117 VanDerWaalsContact O-CD2 3.27Å; I93-Y117 WeakPolarHBondContact O-CD2 2.94Å; I94-Y117 HydrophobicContact CG1-CD2 3.84Å; I94-Y117 HydrophobicContact CG1-CE2 4.18Å; Y117-G119 PolarHBondContact O-N 2.98Å; Y117-G119 VanDerWaalsContact O-N 3.15Å; Y117-K120 PolarHBondContact N-O 3.02Å; Y117-K120 PolarHBondContact O-N 3.44Å
118D98.3Very high98.4Very high66 Ų6656.2 Ų56.235%0.35330%0.297SS..THydrogen-bonded Turntrans49.339.3-175.6-65.4-21.1000113.3H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.17Å; H92-D118 WeakPolarHBondContact CB-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 2.86Å; H92-D118 IonicContact CG-OD1 3.06Å; H92-D118 IonicContact CG-OD2 3.74Å; H92-D118 IonicContact ND1-OD1 3.4Å; H92-D118 IonicContact ND1-OD2 3.85Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å; I93-D118 PolarHBondContact N-OD1 3.49Å; I93-D118 PolarHBondContact O-N 2.91Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.31Å
119G97.6Very high98.4Very high58 Ų5854.2 Ų54.260%0.59829%0.287SS*.THydrogen-bonded Turntrans796177.200000115.4Y117Y117-G119 PolarHBondContact O-N 2.98Å; Y117-G119 VanDerWaalsContact O-N 3.15Å
120K98.5Very high98.4Very high162 Ų16251.8 Ų51.870%0.70428%0.28SS*.EExtended strand (participates in β ladder)trans-112.1147.5175.3-64.1-179.9-179.3178.70110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.41Å; Y117-K120 PolarHBondContact N-O 3.02Å; Y117-K120 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.31Å; K120-Y122 PolarHBondContact O-N 3.46Å
121D98.7Very high98.5Very high135 Ų13549 Ų4972%0.72228%0.276SS*.EExtended strand (participates in β ladder)trans-53.6137.8174.2-66.2-14.4000110.5A135D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.38Å
122Y98.8Very high98.5Very high11 Ų1149.3 Ų49.34%0.04328%0.275CS..EExtended strand (participates in β ladder)trans-116.9-62.9178.9-178.7-110.9000110.5L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.48Å; L80-Y122 HydrophobicContact CD2-CD2 4.29Å; L80-Y122 HydrophobicContact CD2-CE1 3.78Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 VanDerWaalsContact CD2-OH 3.24Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.43Å; Y84-Y122 HydrophobicContact CE2-CD2 4.48Å; Y84-Y122 HydrophobicContact CE2-CE2 4.13Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; S115-Y122 WeakPolarHBondContact O-CA 3.3Å; S115-Y122 WeakPolarHBondContact O-CB 3.41Å; S115-Y122 PolarHBondContact O-N 3.24Å; K120-Y122 PolarHBondContact O-N 3.46Å; Y122-A135 WeakPolarHBondContact O-CB 3.48Å; Y122-A135 PolarHBondContact O-N 3.35Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.34Å; Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.28Å
123I98.8Very high98.5Very high4 Ų452 Ų522%0.02129%0.293CS..EExtended strand (participates in β ladder)trans-150.6141.8179.4-162.3171.6000110.4Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.38Å; S115-I123 PolarHBondContact N-O 3.32Å; S115-I123 PolarHBondContact O-N 2.92Å; I123-W132 HydrophobicContact CD1-CB 4.31Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; I123-Q143 HydrophobicContact CD1-CB 3.94Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.36Å; I123-W146 HydrophobicContact CG2-CH2 4.18Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å
124A98.8Very high98.5Very high29 Ų2952.9 Ų52.924%0.2430%0.301CS..EExtended strand (participates in β ladder)trans-135.3140.317800000111.7D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.54Å; D113-A124 WeakPolarHBondContact O-CA 3.13Å; Q114-A124 HydrophobicContact CB-CB 3.92Å; A124-W132 CarbonylContact O-C 3.51Å; A124-W132 WeakPolarHBondContact O-CA 3.18Å; A124-T133 PolarHBondContact N-O 2.98Å; A124-T133 PolarHBondContact O-N 2.84Å
125L98.9Very high98.5Very high15 Ų1551.2 Ų51.28%0.07930%0.303CS..EExtended strand (participates in β ladder)trans-72.5129.2169-175.767.4000108.7D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 PolarHBondContact O-N 2.94Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; L125-A152 HydrophobicContact CD1-CB 3.94Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L155 HydrophobicContact CD2-CD1 4.49Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å
126N98.7Very high98.5Very high44 Ų4453.1 Ų53.124%0.23531%0.312CS..  trans-74.2164.2179.6-66.5-28.1000111.2D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 3.36Å; N126-S131 WeakPolarHBondContact CB-O 3.34Å; N126-S131 WeakPolarHBondContact CB-OG 3.36Å; N126-S131 PolarHBondContact N-O 3.38Å; N126-S131 PolarHBondContact ND2-OG 3.04Å; N126-W132 PolarHBondContact ND2-N 3.14Å; N126-T133 WeakPolarHBondContact OD1-CB 3.49Å; N126-T133 PolarHBondContact OD1-OG1 3Å
127E97.7Very high98.4Very high137 Ų13757.5 Ų57.564%0.6434%0.338SS*.THydrogen-bonded Turntrans-60.4-22.7-178.1-68.3179.4-158.900113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.42Å; R110-E127 IonicContact CZ-OE1 3.11Å; R110-E127 IonicContact NH1-OE1 2.66Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 3.95Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 2.73Å; R110-E127 PolarHBondContact NH2-OE1 3.38Å; E127-L129 PolarHBondContact O-N 2.65Å
128D97.9Very high98.4Very high81 Ų8157.2 Ų57.243%0.43334%0.338SS..THydrogen-bonded Turntrans-71.6-7174.666.922.4000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-N 2.82Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 WeakPolarHBondContact OD1-CA 3.37Å; D128-S130 PolarHBondContact OD1-N 2.62Å; D128-S130 PolarHBondContact OD1-OG 3.15Å; D128-S130 PolarHBondContact OD2-OG 2.86Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 2.83Å; D128-S131 PolarHBondContact OD1-OG 2.95Å; D128-S131 WeakPolarHBondContact OD2-CB 3.35Å; D128-S131 PolarHBondContact OD2-OG 2.78Å
129L98.3Very high98.4Very high11 Ų1154.1 Ų54.16%0.05832%0.321CS..SBendtrans5329-177-52.3-177.2000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.35Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; N126-L129 PolarHBondContact O-N 3.36Å; E127-L129 PolarHBondContact O-N 2.65Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 4.37Å
130S97.9Very high98.5Very high72 Ų7254.9 Ų54.950%0.50331%0.309SS..SBendtrans-139.1-24.5-174.970.30000113.5D128D128-S130 PolarHBondContact O-N 2.82Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 WeakPolarHBondContact OD1-CA 3.37Å; D128-S130 PolarHBondContact OD1-N 2.62Å; D128-S130 PolarHBondContact OD1-OG 3.15Å; D128-S130 PolarHBondContact OD2-OG 2.86Å
131S98.3Very high98.5Very high38 Ų3850 Ų5027%0.26629%0.29SS..  trans-121.9163.7-178.270.80000112.4N126 D128N126-S131 WeakPolarHBondContact CB-O 3.34Å; N126-S131 WeakPolarHBondContact CB-OG 3.36Å; N126-S131 PolarHBondContact N-O 3.38Å; N126-S131 PolarHBondContact ND2-OG 3.04Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 2.83Å; D128-S131 PolarHBondContact OD1-OG 2.95Å; D128-S131 WeakPolarHBondContact OD2-CB 3.35Å; D128-S131 PolarHBondContact OD2-OG 2.78Å
132W98.8Very high98.4Very high11 Ų1144.3 Ų44.34%0.04226%0.26CS..EExtended strand (participates in β ladder)trans-121.8145.5-174.7-61.393.9000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.31Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 CarbonylContact O-C 3.51Å; A124-W132 WeakPolarHBondContact O-CA 3.18Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; N126-W132 PolarHBondContact ND2-N 3.14Å; W132-Q143 HydrophobicContact CB-CG 4.06Å; W132-Q143 PolarHBondContact O-NE2 2.95Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CH2-CD2 4.45Å; W132-W146 AromaticContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CH2 4.42Å; W132-W146 AromaticContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.42Å; W132-W146 HydrophobicContact CZ2-CE3 3.42Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.42Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; W132-V151 HydrophobicContact CZ2-CB 4.36Å; W132-V151 HydrophobicContact CZ2-CG1 4.12Å; W132-A152 HydrophobicContact CZ2-CB 4.21Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.85Å; W132-L155 HydrophobicContact CZ3-CD1 4.5Å
133T98.8Very high98.4Very high78 Ų7845.7 Ų45.748%0.47927%0.267SS..EExtended strand (participates in β ladder)trans-107.1115.4164.5-65.50000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.42Å; A124-T133 PolarHBondContact N-O 2.98Å; A124-T133 PolarHBondContact O-N 2.84Å; N126-T133 WeakPolarHBondContact OD1-CB 3.49Å; N126-T133 PolarHBondContact OD1-OG1 3Å
134A98.7Very high98.4Very high23 Ų2353 Ų5319%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-94.6132.6174.100000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.41Å
135A98.6Very high98.4Very high58 Ų5857 Ų5748%0.47931%0.306SS..SBendtrans-75.2-31-175.900000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 WeakPolarHBondContact O-CB 3.48Å; Y122-A135 PolarHBondContact O-N 3.35Å
136D98.4Very high98.4Very high55 Ų5559.6 Ų59.629%0.29432%0.315SS..SBendtrans-151.6-174.9-179.266.622000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 2.89Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.06Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 2.96Å; D136-A138 PolarHBondContact OD1-N 3.24Å; D136-A139 PolarHBondContact O-N 3.23Å; D136-A139 PolarHBondContact OD1-N 3.07Å; D136-Q140 WeakPolarHBondContact O-CG 3.47Å; D136-Q140 PolarHBondContact O-N 3.46Å
137T98.1Very high98.4Very high109 Ų10961.9 Ų61.967%0.66932%0.324SS*.Hα-helixtrans-66.5-28.8-178.451.80000113.4
138A98Very high98.4Very high5 Ų559.6 Ų59.64%0.04133%0.328CS..Hα-helixtrans-70.7-44.1174.100000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.91Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.34Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.06Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 2.96Å; D136-A138 PolarHBondContact OD1-N 3.24Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.39Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 2.84Å
139A98.5Very high98.4Very high0 Ų058.5 Ų58.50%033%0.331CS..Hα-helixtrans-61-33.7174.700000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.23Å; D136-A139 PolarHBondContact OD1-N 3.07Å; A139-I141 PolarHBondContact O-N 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.39Å; A139-T142 PolarHBondContact O-N 3.19Å; A139-Q143 PolarHBondContact O-N 2.79Å
140Q98.7Very high98.4Very high74 Ų7465.5 Ų65.535%0.34636%0.357SS..Hα-helixtrans-60.9-27.3173.9-73.1174.28.500113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.47Å; D136-Q140 PolarHBondContact O-N 3.46Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.39Å; Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 3.03Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.4Very high98.4Very high60 Ų6063.5 Ų63.531%0.30834%0.341SS..Hα-helixtrans-65.9-44.9173.7-57.9171000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CB 4.42Å; Y83-I141 HydrophobicContact CD2-CD1 4.39Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.13Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.15Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 2.84Å; A139-I141 PolarHBondContact O-N 3.32Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 3.42Å
142T98.3Very high98.5Very high16 Ų1662 Ų6210%0.09833%0.332CS..Hα-helixtrans-63.7-46.2174.8-67.60000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.28Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; A139-T142 WeakPolarHBondContact O-CB 3.39Å; A139-T142 PolarHBondContact O-N 3.19Å; T142-R144 PolarHBondContact O-N 3.25Å; T142-K145 WeakPolarHBondContact O-CB 3.27Å; T142-K145 PolarHBondContact O-N 3.08Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.73Å; T142-W146 HydrophobicContact CG2-CE3 4.21Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.43Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 WeakPolarHBondContact O-CB 3.22Å; T142-W146 PolarHBondContact O-N 3.42Å
143Q98.7Very high98.4Very high39 Ų3966.7 Ų66.718%0.18235%0.354CS..Hα-helixtrans-52.1-53.2178.6176.7174.511.700111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.94Å; W132-Q143 HydrophobicContact CB-CG 4.06Å; W132-Q143 PolarHBondContact O-NE2 2.95Å; A134-Q143 HydrophobicContact CB-CB 4.41Å; A139-Q143 PolarHBondContact O-N 2.79Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.5Å; Q143-W146 PolarHBondContact O-N 3.13Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.35Å; Q143-E147 PolarHBondContact NE2-OE1 2.78Å; Q143-E147 WeakPolarHBondContact O-CG 3.35Å; Q143-E147 PolarHBondContact O-N 2.9Å
144R98.7Very high98.4Very high158 Ų15869.2 Ų69.260%0.59636%0.36SS*.Hα-helixtrans-59.3-38.7-179.3-69.1170.8-167.5153.68.2112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 3.03Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.25Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.35Å
145K98.1Very high98.4Very high112 Ų11269.2 Ų69.249%0.48736%0.357SS..Hα-helixtrans-66.3-42.7176.2-71.5177.7176.8-176.10111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.14Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 3.42Å; T142-K145 WeakPolarHBondContact O-CB 3.27Å; T142-K145 PolarHBondContact O-N 3.08Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.5Å; K145-A148 PolarHBondContact O-N 3.34Å; K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.26Å; K145-A149 PolarHBondContact O-N 3.33Å
146W98.4Very high98.4Very high70 Ų7071.6 Ų71.627%0.26535%0.353SS..Hα-helixtrans-70.4-37.3-178.9-76.710.3000112.5I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.36Å; I123-W146 HydrophobicContact CG2-CH2 4.18Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CH2-CD2 4.45Å; W132-W146 AromaticContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CH2 4.42Å; W132-W146 AromaticContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.42Å; W132-W146 HydrophobicContact CZ2-CE3 3.42Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.42Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; T142-W146 HydrophobicContact CG2-CD2 3.73Å; T142-W146 HydrophobicContact CG2-CE3 4.21Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.43Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 WeakPolarHBondContact O-CB 3.22Å; T142-W146 PolarHBondContact O-N 3.42Å; Q143-W146 PolarHBondContact O-N 3.13Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.33Å; W146-R150 PolarHBondContact O-N 3.11Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.45Å; W146-V151 HydrophobicContact CD2-CG1 4.22Å; W146-V151 HydrophobicContact CE3-CG1 4.46Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 3.48Å
147E98.6Very high98.4Very high93 Ų9372.2 Ų72.244%0.43537%0.366SS..Hα-helixtrans-63.9-48171.7-72.2169.4173.100111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.35Å; Q143-E147 PolarHBondContact NE2-OE1 2.78Å; Q143-E147 WeakPolarHBondContact O-CG 3.35Å; Q143-E147 PolarHBondContact O-N 2.9Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.39Å; E147-R150 PolarHBondContact O-N 2.89Å; E147-R150 VanDerWaalsContact O-N 3.07Å
148A98.5Very high98.4Very high88 Ų8869.5 Ų69.573%0.72734%0.344SS*.Hα-helixtrans-60.6-35.4177.200000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.35Å; K145-A148 PolarHBondContact O-N 3.34Å
149A98.3Very high98.4Very high59 Ų5969.3 Ų69.349%0.48834%0.342SS..THydrogen-bonded Turntrans-90.43.917800000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.26Å; K145-A149 PolarHBondContact O-N 3.33Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.33Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.39Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 2.9Å
150R98.1Very high98.4Very high158 Ų15873.7 Ų73.760%0.59636%0.363SS*.THydrogen-bonded Turntrans51.740.8-179.2-61.7174.4172.8-127.67.4113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.11Å; E147-R150 PolarHBondContact O-N 2.89Å; E147-R150 VanDerWaalsContact O-N 3.07Å; R150-A152 PolarHBondContact O-N 3.16Å; R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.4Å; R150-E153 IonicContact CZ-OE1 2.88Å; R150-E153 IonicContact NE-OE1 3.59Å; R150-E153 IonicContact NH1-OE1 3.83Å; R150-E153 PolarHBondContact NH1-OE1 3.11Å; R150-E153 IonicContact NH1-OE2 3.82Å; R150-E153 PolarHBondContact O-N 2.85Å
151V98.4Very high98.4Very high29 Ų2971.2 Ų71.218%0.17636%0.356CS..Hα-helixtrans-62.5-33.2-177.1176.50000111.8W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.36Å; W132-V151 HydrophobicContact CZ2-CG1 4.12Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.45Å; W146-V151 HydrophobicContact CD2-CG1 4.22Å; W146-V151 HydrophobicContact CE3-CG1 4.46Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 3.48Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 2.9Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.4Å; V151-Q154 PolarHBondContact O-N 3.3Å; V151-L155 HydrophobicContact CG1-CD1 3.97Å; V151-L155 HydrophobicContact CG1-CG 4.41Å; V151-L155 PolarHBondContact O-N 3.08Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.6Very high98.4Very high8 Ų873.1 Ų73.17%0.06636%0.364CS..Hα-helixtrans-60.4-38.2177.300000112.4L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.94Å; W132-A152 HydrophobicContact CZ2-CB 4.21Å; R150-A152 PolarHBondContact O-N 3.16Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.27Å; A152-L155 PolarHBondContact O-N 3.09Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.47Å
153E98.3Very high98.4Very high109 Ų10972.3 Ų72.351%0.50936%0.359SS..Hα-helixtrans-63.3-39.5178-62.3176.7-161.800111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.4Å; R150-E153 IonicContact CZ-OE1 2.88Å; R150-E153 IonicContact NE-OE1 3.59Å; R150-E153 IonicContact NH1-OE1 3.83Å; R150-E153 PolarHBondContact NH1-OE1 3.11Å; R150-E153 IonicContact NH1-OE2 3.82Å; R150-E153 PolarHBondContact O-N 2.85Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.4Å; E153-A157 PolarHBondContact O-N 3.28Å
154Q97.8Very high98.4Very high130 Ų13070.8 Ų70.861%0.60735%0.352SS*.Hα-helixtrans-67.4-43.2177.4-60.6175.240.300111.7V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.3Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.27Å; Q154-A157 PolarHBondContact O-N 3.31Å; Q154-Y158 PolarHBondContact O-N 3.13Å
155L98.3Very high98.3Very high23 Ų2369.2 Ų69.212%0.1235%0.352CS..Hα-helixtrans-67-41.1177.4-71.8167.6000111.5R96 D113 L125 W132 V151 A152 A157 Y158 L159R96-L155 VanDerWaalsContact NH2-CD2 3.31Å; D113-L155 HydrophobicContact CB-CD1 4.3Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L155 HydrophobicContact CD2-CD1 4.49Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.85Å; W132-L155 HydrophobicContact CZ3-CD1 4.5Å; V151-L155 HydrophobicContact CG1-CD1 3.97Å; V151-L155 HydrophobicContact CG1-CG 4.41Å; V151-L155 PolarHBondContact O-N 3.08Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 3.09Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 2.94Å; L155-Y158 PolarHBondContact O-N 2.85Å; L155-L159 WeakPolarHBondContact O-CB 3.08Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.03Å
156R98.5Very high98.3Very high109 Ų10966.2 Ų66.241%0.41134%0.338SS..Hα-helixtrans-57.8-46.6174.3-177.9178174.5174.95.6111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.47Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.86Å; R156-L159 PolarHBondContact O-N 3.34Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.42Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 IonicContact CZ-OE2 3.31Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.63Å; R156-E160 PolarHBondContact NE-OE1 3.19Å; R156-E160 IonicContact NE-OE2 2.85Å; R156-E160 PolarHBondContact NE-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-OE2 3.07Å; R156-E160 IonicContact NH2-OE1 2.85Å; R156-E160 PolarHBondContact NH2-OE1 3.41Å; R156-E160 IonicContact NH2-OE2 3.9Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 3.28Å
157A98.6Very high98.3Very high67 Ų6762.9 Ų62.955%0.55433%0.325SS*.Hα-helixtrans-58.5-4117800000112.3E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.28Å; Q154-A157 PolarHBondContact O-N 3.31Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 2.94Å; A157-G161 PolarHBondContact O-N 2.89Å; A157-G161 VanDerWaalsContact O-N 3.07Å
158Y98.3Very high98.3Very high53 Ų5364.2 Ų64.221%0.20833%0.326CS..Hα-helixtrans-66.3-47.6173.8169.8-98.1000112.6Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.91Å; Q154-Y158 PolarHBondContact O-N 3.13Å; L155-Y158 PolarHBondContact O-N 2.85Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.86Å; Y158-G161 CarbonylContact O-C 3.51Å; Y158-G161 PolarHBondContact O-N 3.11Å; Y158-E162 HydrophobicContact CD2-CB 3.89Å; Y158-E162 HydrophobicContact CE2-CB 4.05Å; Y158-E162 PolarHBondContact O-N 3.03Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.24Å
159L98.6Very high98.2Very high1 Ų165.5 Ų65.51%0.00531%0.312CS..Hα-helixtrans-68.5-35.9-174.5-71169.4000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.09Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L155-L159 WeakPolarHBondContact O-CB 3.08Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 3.34Å; L159-V164 WeakPolarHBondContact O-CG2 3.38Å
160E98.3Very high98.2Very high92 Ų9262.8 Ų62.843%0.4329%0.289SS..Hα-helixtrans-83.6-23.3176.5-68.4179.116200113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L129-E160 HydrophobicContact CD1-CG 4.37Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.42Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 IonicContact CZ-OE2 3.31Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.63Å; R156-E160 PolarHBondContact NE-OE1 3.19Å; R156-E160 IonicContact NE-OE2 2.85Å; R156-E160 PolarHBondContact NE-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-OE2 3.07Å; R156-E160 IonicContact NH2-OE1 2.85Å; R156-E160 PolarHBondContact NH2-OE1 3.41Å; R156-E160 IonicContact NH2-OE2 3.9Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 3.28Å
161G98.3Very high98.1Very high21 Ų2155.9 Ų55.922%0.21626%0.264CS..THydrogen-bonded Turntrans-106.8-99.5-178.200000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.89Å; A157-G161 VanDerWaalsContact O-N 3.07Å; Y158-G161 CarbonylContact O-C 3.51Å; Y158-G161 PolarHBondContact O-N 3.11Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.05Å; G161-C163 VanDerWaalsContact O-N 3.12Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 2.85Å; G161-E165 PolarHBondContact O-N 3.27Å
162E97.9Very high98Very high100 Ų10060.2 Ų60.247%0.46728%0.282SS..Hα-helixtrans-53.6-38.7-170-67.8-169.217600113.5Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.89Å; Y158-E162 HydrophobicContact CE2-CB 4.05Å; Y158-E162 PolarHBondContact O-N 3.03Å; E162-V164 VanDerWaalsContact C-N 3.34Å; E162-V164 PolarHBondContact O-N 3.08Å; E162-E165 PolarHBondContact O-N 3.46Å; E162-W166 WeakPolarHBondContact O-CB 3.4Å; E162-W166 PolarHBondContact O-N 3.23Å
163C98.4Very high97.8Very high0 Ų061.6 Ų61.60%029%0.289CS..Hα-helixtrans-59.6-46.5178.8-169.60000111.5M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.35Å; M4-C163 WeakPolarHBondContact CE-SG 3.33Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 PolarHBondContact SG-O 3.45Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.36Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.24Å; Y158-C163 PolarHBondContact O-N 3.24Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.05Å; G161-C163 VanDerWaalsContact O-N 3.12Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.13Å
164V98.5Very high97.7Very high6 Ų656.5 Ų56.54%0.03627%0.266CS..Hα-helixtrans-66-43.9179.1176.70000110.7L102 L108 L159 G161 E162 R168L102-V164 HydrophobicContact CD1-CG1 4.45Å; L102-V164 HydrophobicContact CD2-CB 4.22Å; L102-V164 HydrophobicContact CD2-CG1 3.78Å; L102-V164 HydrophobicContact CD2-CG2 3.89Å; L108-V164 HydrophobicContact CB-CG2 4.02Å; L108-V164 HydrophobicContact CD1-CG2 4.09Å; L159-V164 WeakPolarHBondContact O-CG2 3.38Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 2.85Å; E162-V164 VanDerWaalsContact C-N 3.34Å; E162-V164 PolarHBondContact O-N 3.08Å; V164-R168 WeakPolarHBondContact O-CG 3.36Å; V164-R168 PolarHBondContact O-N 2.99Å
165E98.3Very high97.4Very high126 Ų12655.4 Ų55.459%0.58926%0.259SS*.Hα-helixtrans-62.4-48.1-179.9-68.7178.9173.900112G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.27Å; E162-E165 PolarHBondContact O-N 3.46Å; E165-R168 PolarHBondContact O-N 3.29Å; E165-R169 PolarHBondContact O-N 3.13Å
166W98.1Very high97Very high48 Ų4861.8 Ų61.818%0.18229%0.288CS..Hα-helixtrans-66.8-41.6178.9-81.2108.6000112.3M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.09Å; M4-W166 HydrophobicContact SD-CB 4.39Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.33Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.43Å; Y58-W166 AromaticContact CE2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CZ3 3.86Å; E162-W166 WeakPolarHBondContact O-CB 3.4Å; E162-W166 PolarHBondContact O-N 3.23Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.73Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-Y170 HydrophobicContact CB-CE2 3.98Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.27Å; W166-Y170 PolarHBondContact O-N 3.12Å
167L98.4Very high96.5Very high0 Ų060.4 Ų60.40%029%0.292CS..Hα-helixtrans-60.9-43.4176.3175.450.4000111.4H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.4Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.23Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.48Å; V27-L167 HydrophobicContact CG1-CD1 3.66Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; L102-L167 HydrophobicContact CD1-CB 4.27Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.23Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.13Å; L167-R169 PolarHBondContact O-N 2.96Å; L167-Y170 PolarHBondContact O-N 3.32Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.86Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.5Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.38Å; L167-L171 PolarHBondContact O-N 3.21Å
168R97.5Very high96Very high122 Ų12258.1 Ų58.146%0.4627%0.27SS..Hα-helixtrans-60.4-43.8174.3-72.5174.8-176.7162.10.6112.3L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.97Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 3.41Å; G106-R168 PolarHBondContact O-NH2 2.86Å; V164-R168 WeakPolarHBondContact O-CG 3.36Å; V164-R168 PolarHBondContact O-N 2.99Å; E165-R168 PolarHBondContact O-N 3.29Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.73Å; R168-L171 PolarHBondContact O-N 3.37Å; R168-E172 PolarHBondContact O-N 2.91Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R97.3Very high95.3Very high115 Ų11559.6 Ų59.643%0.43428%0.279SS..Hα-helixtrans-60.9-45.5176.5178.5175.4172.496.3-4.5111.7E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.56Å; E54-R169 IonicContact OE1-NE 2.69Å; E54-R169 PolarHBondContact OE1-NE 2.79Å; E54-R169 IonicContact OE1-NH2 3.58Å; E54-R169 PolarHBondContact OE1-NH2 3.45Å; E54-R169 IonicContact OE2-CZ 3.63Å; E54-R169 IonicContact OE2-NE 2.81Å; E54-R169 PolarHBondContact OE2-NE 3.19Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 3.04Å; E165-R169 PolarHBondContact O-N 3.13Å; W166-R169 PolarHBondContact O-N 2.92Å; L167-R169 PolarHBondContact O-N 2.96Å; R169-L171 PolarHBondContact O-N 3.25Å; R169-E172 PolarHBondContact O-N 2.99Å; R169-N173 WeakPolarHBondContact O-CB 3.43Å; R169-N173 PolarHBondContact O-N 3.18Å; R169-N173 PolarHBondContact O-OD1 3.44Å
170Y97.3Very high94.3Very high1 Ų168.6 Ų68.60%0.00431%0.313CS..Hα-helixtrans-66.6-36.9179.4-61.5-26.8000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.61Å; V27-Y170 HydrophobicContact CG2-CD2 3.84Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; F32-Y170 HydrophobicContact CD2-CE2 4.44Å; F32-Y170 HydrophobicContact CE2-CD2 4.24Å; F32-Y170 AromaticContact CE2-CE2 3.64Å; F32-Y170 HydrophobicContact CE2-CE2 3.64Å; F32-Y170 AromaticContact CE2-CZ 3.96Å; F32-Y170 HydrophobicContact CZ-CD2 4.28Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.17Å; W50-Y170 AromaticContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.67Å; W50-Y170 HydrophobicContact CZ3-CG 3.67Å; I51-Y170 HydrophobicContact CD1-CD1 3.81Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.29Å; Y58-Y170 PolarHBondContact OH-OH 3.29Å; W166-Y170 HydrophobicContact CB-CE2 3.98Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.27Å; W166-Y170 PolarHBondContact O-N 3.12Å; L167-Y170 PolarHBondContact O-N 3.32Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.92Å; Y170-N173 PolarHBondContact O-N 2.9Å; Y170-G174 PolarHBondContact O-N 2.71Å
171L96.8Very high92.1Very high13 Ų1372.6 Ų72.67%0.06836%0.362CS..Hα-helixtrans-64.5-34.8174.2-72.2168.8000112.6H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.22Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.86Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.5Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.38Å; L167-L171 PolarHBondContact O-N 3.21Å; R168-L171 PolarHBondContact O-N 3.37Å; R169-L171 PolarHBondContact O-N 3.25Å; L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.47Å; L171-K175 WeakPolarHBondContact O-CB 3.32Å; L171-K175 PolarHBondContact O-N 3.18Å; L171-K175 VanDerWaalsContact O-N 3.09Å; L171-L178 HydrophobicContact CD2-CB 4.28Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; L171-Q179 PolarHBondContact O-NE2 2.88Å
172E95.9Very high91.8Very high120 Ų12075.2 Ų75.256%0.56137%0.369SS*.Hα-helixtrans-72.9-48174.3-171.959.3-154.400111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.91Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 2.99Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.92Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.98Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 2.94Å
173N95.2Very high91.5Very high38 Ų3873.9 Ų73.920%0.20336%0.364CS..Hα-helixtrans-58.7-41.9178-64.3-5.8000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; Q53-N173 PolarHBondContact NE2-ND2 3.07Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.14Å; Q53-N173 PolarHBondContact NE2-OD1 3.09Å; E54-N173 PolarHBondContact OE1-ND2 3.22Å; E54-N173 VanDerWaalsContact OE1-ND2 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.43Å; R169-N173 PolarHBondContact O-N 3.18Å; R169-N173 PolarHBondContact O-OD1 3.44Å; Y170-N173 PolarHBondContact O-N 2.9Å
174G94.6Very high91.1Very high2 Ų278 Ų782%0.02138%0.384CS..THydrogen-bonded Turntrans-98.113.6-176.500000114.2Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.71Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.98Å; G174-E176 PolarHBondContact O-N 3.37Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 PolarHBondContact O-N 3.05Å; G174-T177 PolarHBondContact O-OG1 3.48Å; G174-L178 PolarHBondContact O-N 3.07Å
175K92.8Very high90.7Very high107 Ų10782.2 Ų82.247%0.46540%0.404SS..Hα-helixtrans-49.7-42.5-170.6-176.4176.3-174.4172.40113.7L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.47Å; L171-K175 WeakPolarHBondContact O-CB 3.32Å; L171-K175 PolarHBondContact O-N 3.18Å; L171-K175 VanDerWaalsContact O-N 3.09Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 2.94Å; K175-T177 PolarHBondContact O-N 3.47Å; K175-Q179 PolarHBondContact O-N 3.3Å
176E89.3Confident90.2Very high156 Ų15679.5 Ų79.573%0.72939%0.393SS*.Hα-helixtrans-65.2-18179.4-65.4-170.5172.900113.9G174 R180G174-E176 PolarHBondContact O-N 3.37Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 PolarHBondContact O-NE 3.37Å; E176-R180 PolarHBondContact O-NH2 2.99Å
177T88.4Confident89.7Confident81 Ų8181.6 Ų81.650%0.49741%0.407SS..Hα-helixtrans-114.3-41.8-177.755.50000112.8G174 K175G174-T177 PolarHBondContact O-N 3.05Å; G174-T177 PolarHBondContact O-OG1 3.48Å; K175-T177 PolarHBondContact O-N 3.47Å
178L87.8Confident89.1Confident18 Ų1887.4 Ų87.49%0.09444%0.436CS..Hα-helixtrans-83.2-21.2-174-62173000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å; T30-L178 HydrophobicContact CG2-CD2 4.22Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å; L171-L178 HydrophobicContact CD2-CB 4.28Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 3.07Å
179Q84.2Confident88.4Confident85 Ų8584.8 Ų84.840%0.39743%0.434SS..THydrogen-bonded Turntrans-115.122.1-177.1-56.6-178.630.300112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.88Å; K175-Q179 PolarHBondContact O-N 3.3Å; Q179-A181 PolarHBondContact O-N 2.83Å
180R75.9Confident87.7Confident190 Ų19082.3 Ų82.372%0.71743%0.434SS*.  trans-71.8120.6169.5-70.4-168.9-179.11797108.7E176E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 PolarHBondContact O-NE 3.37Å; E176-R180 PolarHBondContact O-NH2 2.99Å
181A54Low86.8Confident176 Ų17689.6 Ų89.6100%1.45547%0.473SS*.  trans-70.80170.100000111.4Q179Q179-A181 PolarHBondContact O-N 2.83Å

Retrieved 181 of 181 residues in 1020.5 ms (Link to these results)

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