A0A060VD02_HUMAN Loading...

MHC class I antigen

AlphaFold DB (G9HW87), UniProt , Accession A0A060VD02, 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
1S93.5Very high98.2Very high95 Ų9538.5 Ų38.566%0.66420%0.204SC*.  0147.70-550000107.8L102S1-L102 WeakPolarHBondContact CA-O 3.38Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.21Å
2H97.7Very high98.1Very high49 Ų4936.8 Ų36.823%0.22720%0.198CC..EExtended strand (participates in β ladder)trans-138.6159.7-178.9-67.8-76000110.1D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.52Å; H2-D28 IonicContact CG-OD2 3.4Å; H2-D28 IonicContact ND1-OD1 3.39Å; H2-D28 IonicContact ND1-OD2 2.79Å; H2-D28 PolarHBondContact ND1-OD2 3.28Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.26Å; H2-L102 PolarHBondContact N-O 3.13Å; H2-L102 VanDerWaalsContact N-O 3.15Å; H2-L102 PolarHBondContact O-N 3.19Å; H2-L167 HydrophobicContact CB-CD1 4.4Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.4Å
3S98.4Very high97.9Very high26 Ų2639.6 Ų39.618%0.18220%0.204CC..EExtended strand (participates in β ladder)trans-135.1151.7178.965.30000111.8V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.2Å; S3-D28 PolarHBondContact N-OD1 3.26Å; S3-D28 PolarHBondContact O-N 3.34Å; S3-C100 WeakPolarHBondContact CA-O 3.42Å; S3-D101 VanDerWaalsContact CB-OD1 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.27Å
4M98.8Very high97.5Very high0 Ų040.7 Ų40.70%022%0.215CC..EExtended strand (participates in β ladder)trans-125.1125.8166.9-175.6171.160.700107.9Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.33Å; M4-Y6 HydrophobicContact CG-CE2 4.16Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.42Å; M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.47Å; M4-C100 PolarHBondContact N-O 3.49Å; M4-C100 PolarHBondContact O-N 3.42Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.96Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.37Å; M4-L167 HydrophobicContact SD-CB 4.49Å; M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å
5R98.8Very high97.2Very high52 Ų5244 Ų4420%0.19626%0.263CS..EExtended strand (participates in β ladder)trans-132.3134.8-177-61.6-64.9-177.892.46.6110.7F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.43Å; R5-Y26 PolarHBondContact N-O 3.22Å; R5-Y26 PolarHBondContact O-N 3.36Å; R5-M97 VanDerWaalsContact CD-SD 3.58Å; R5-M97 VanDerWaalsContact NH1-CE 3.28Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; R5-D101 IonicContact CZ-OD1 3.55Å; R5-D101 IonicContact NE-OD1 3.07Å; R5-D101 PolarHBondContact NE-OD1 2.89Å; R5-D101 IonicContact NH2-OD1 3.71Å; R5-D101 PolarHBondContact NH2-OD1 3.26Å; R5-D101 IonicContact NH2-OD2 3.21Å; R5-D101 PolarHBondContact NH2-OD2 2.87Å; R5-H112 PolarHBondContact NH2-CD2 2.8Å; R5-H112 PolarHBondContact NH2-CE1 3.21Å; R5-H112 PolarHBondContact NH2-NE2 3.03Å
6Y98.9Very high96.9Very high11 Ų1154.3 Ų54.34%0.04330%0.295CS..EExtended strand (participates in β ladder)trans-111.1137.6167.9-73-89.8000109.5M4 Y8 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.33Å; M4-Y6 HydrophobicContact CG-CE2 4.16Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; Y6-Y8 HydrophobicContact CD1-CE1 4.44Å; Y6-V24 CarbonylContact C-O 3.55Å; Y6-V24 WeakPolarHBondContact CA-O 3.28Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 HydrophobicContact CE2-CZ 4.48Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.49Å; Y6-V33 HydrophobicContact CE1-CG2 3.95Å; Y6-F66 HydrophobicContact CE1-CZ 4.36Å; Y6-M97 WeakPolarHBondContact O-CA 3.22Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.92Å; Y6-Y98 HydrophobicContact CD2-CE2 3.92Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CG-CE1 4.15Å; Y6-Y98 HydrophobicContact CG-CE2 4.31Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.79Å; Y6-Y98 VanDerWaalsContact O-N 3.08Å
7F98.9Very high96.6Very high80 Ų8054.5 Ų54.535%0.35131%0.313SS..EExtended strand (participates in β ladder)trans-121.9118.6177.1-57.6-95.5000109R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 2.9Å; F7-V24 PolarHBondContact O-N 3.35Å; F7-Y26 AromaticContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; F7-R96 CarbonylContact C-O 3.59Å; F7-R96 WeakPolarHBondContact CA-O 3.2Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CZ-CG 3.95Å
8Y98.8Very high96.5Very high4 Ų456.2 Ų56.22%0.01632%0.318CS..EExtended strand (participates in β ladder)trans-105.6141.4174.6-60.6-10.4000109.4Y6 F21 I22 A23 F66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.44Å; Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.17Å; Y8-F21 AromaticContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CE2-CZ 4.33Å; Y8-F21 HydrophobicContact CG-CE2 4.09Å; Y8-F21 AromaticContact CG-CZ 3.77Å; Y8-F21 HydrophobicContact CG-CZ 3.77Å; Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.29Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.53Å; Y8-A23 HydrophobicContact CG-CB 4.44Å; Y8-F66 HydrophobicContact CE1-CD1 4.18Å; Y8-F66 AromaticContact CE1-CE1 3.59Å; Y8-F66 HydrophobicContact CE1-CE1 3.59Å; Y8-F66 AromaticContact CZ-CE1 3.75Å; Y8-F66 VanDerWaalsContact OH-CE1 3.31Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.2Å; Y8-Y73 AromaticContact CD2-CE2 3.87Å; Y8-Y73 HydrophobicContact CD2-CE2 3.87Å; Y8-Y73 AromaticContact CD2-CZ 3.85Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.33Å; Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.38Å; Y8-R96 PolarHBondContact N-O 3.42Å; Y8-R96 PolarHBondContact O-N 3.15Å; Y8-Y98 HydrophobicContact CD1-CE1 4.48Å; Y8-Y98 HydrophobicContact CD2-CE1 4.32Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.71Å; Y8-Y98 HydrophobicContact CE2-CE1 3.71Å; Y8-Y98 AromaticContact CZ-CE1 3.48Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; Y8-Y98 AromaticContact CZ-CZ 3.94Å; Y8-Y98 PolarHBondContact OH-OH 3.21Å
9T98.9Very high96.5Very high34 Ų3454.4 Ų54.421%0.20931%0.308CS..EExtended strand (participates in β ladder)trans-137.6121.4174-61.60000108.5M11 F21 I22 I93 I94 Q95T9-M11 HydrophobicContact CG2-CG 3.89Å; T9-M11 HydrophobicContact CG2-SD 4.24Å; T9-F21 WeakPolarHBondContact O-CA 3.18Å; T9-I22 PolarHBondContact N-O 3.3Å; T9-I22 PolarHBondContact O-N 3.41Å; T9-I93 HydrophobicContact CG2-CG2 3.88Å; T9-I94 WeakPolarHBondContact CA-O 3.23Å; T9-Q95 HydrophobicContact CG2-CG 4.27Å
10A98.7Very high96.6Very high1 Ų155.8 Ų55.81%0.00831%0.309CS..EExtended strand (participates in β ladder)trans-117.3124.3174.600000109.5R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.39Å; A10-F21 HydrophobicContact CB-CD2 4.19Å; A10-Y73 HydrophobicContact CB-CD1 3.65Å; A10-Y73 HydrophobicContact CB-CG 3.97Å; A10-L77 HydrophobicContact CB-CD1 4.09Å; A10-I93 WeakPolarHBondContact O-CA 3.39Å; A10-I94 PolarHBondContact N-O 3.15Å; A10-I94 PolarHBondContact O-N 2.84Å
11M98.4Very high96.7Very high71 Ų7153.2 Ų53.235%0.3529%0.294SS..EExtended strand (participates in β ladder)trans-121.8116.7-174-58.5170.458.700110T9 P19 R20 H92 I93T9-M11 HydrophobicContact CG2-CG 3.89Å; T9-M11 HydrophobicContact CG2-SD 4.24Å; M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; M11-R20 PolarHBondContact N-O 2.73Å; M11-R20 PolarHBondContact O-N 3.48Å; M11-H92 WeakPolarHBondContact CA-O 3.49Å; M11-I93 HydrophobicContact CB-CG1 4.45Å; M11-I93 HydrophobicContact CE-CD1 4.23Å; M11-I93 HydrophobicContact CG-CD1 4.17Å; M11-I93 HydrophobicContact CG-CG1 4Å; M11-I93 HydrophobicContact CG-CG2 4.12Å
12S97.7Very high97Very high19 Ų1950.2 Ų50.213%0.13327%0.27CS..  trans-71.9144.6170.773.50000110.3S91 H92S12-S91 WeakPolarHBondContact O-CB 3.45Å; S12-S91 PolarHBondContact O-OG 2.97Å; S12-H92 PolarHBondContact N-O 2.89Å; S12-H92 PolarHBondContact OG-N 2.84Å; S12-H92 PolarHBondContact OG-O 2.77Å
13R95.6Very high97Very high73 Ų7347.9 Ų47.928%0.27526%0.259SS..  trans-138.972.7-178.853172.4177.1-159.8-11.6111.1G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.32Å; R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 WeakPolarHBondContact CD-O 3.23Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 3.07Å; R13-R16 VanDerWaalsContact NE-O 3.16Å; R13-R16 PolarHBondContact O-N 3Å; R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 3.2Å; R13-E18 PolarHBondContact NH2-O 2.93Å; R13-D38 IonicContact CZ-OD1 3.67Å; R13-D38 IonicContact CZ-OD2 3.12Å; R13-D38 IonicContact NH1-OD1 2.79Å; R13-D38 PolarHBondContact NH1-OD1 3.15Å; R13-D38 IonicContact NH1-OD2 2.67Å; R13-D38 PolarHBondContact NH1-OD2 3.2Å; R13-D38 IonicContact NH2-OD1 3.82Å; R13-D38 PolarHBondContact NH2-OD1 2.93Å; R13-D38 IonicContact NH2-OD2 2.73Å
14P92.4Very high97Very high55 Ų5547.7 Ų47.736%0.35726%0.257SS..THydrogen-bonded Turntrans-49.2132.2-177.7-26.634.7000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.94Å; P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 WeakPolarHBondContact CG-O 3.31Å
15G92.4Very high97Very high90 Ų9047.7 Ų47.793%0.92826%0.257SS*.THydrogen-bonded Turntrans74.60.9-177.600000115.9R13R13-G15 PolarHBondContact O-N 3.32Å
16R92.9Very high97Very high209 Ų20948.4 Ų48.479%0.78926%0.261SS*.SBendtrans-124.323.3179.7-58.5-174.7-179.1-178.20.8113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 WeakPolarHBondContact CD-O 3.23Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 3.07Å; R13-R16 VanDerWaalsContact NE-O 3.16Å; R13-R16 PolarHBondContact O-N 3Å; P14-R16 PolarHBondContact O-N 2.94Å
17G91.7Very high97Very high58 Ų5847.9 Ų47.960%0.59826%0.258SS*.  trans94.1-163.1178.700000114
18E94.6Very high97Very high85 Ų8545.9 Ų45.940%0.39725%0.251SS..SBendtrans-68.7155-177-70.2-65163.400112.6R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 3.2Å; R13-E18 PolarHBondContact NH2-O 2.93Å; E18-R20 PolarHBondContact O-N 3.07Å; E18-R74 VanDerWaalsContact CD-CZ 3.43Å; E18-R74 VanDerWaalsContact CG-NH2 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 3.2Å; E18-R74 IonicContact OE2-NE 3.68Å; E18-R74 PolarHBondContact OE2-NE 3.39Å; E18-R74 IonicContact OE2-NH1 2.82Å; E18-R74 IonicContact OE2-NH2 2.73Å
19P96.7Very high96.8Very high21 Ų2153.3 Ų53.314%0.13629%0.291CS..PPolyproline II helixtrans-53.2138.7175.6-26.435.1000112.7M11 R74 L77M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.42Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.74Å
20R98.3Very high96.8Very high83 Ų8354.2 Ų54.231%0.31330%0.297SS..EExtended strand (participates in β ladder)trans-82.5132.7172.9-176.2-178.1-174.6178.70.3109.2A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.39Å; M11-R20 PolarHBondContact N-O 2.73Å; M11-R20 PolarHBondContact O-N 3.48Å; E18-R20 PolarHBondContact O-N 3.07Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; R20-D36 IonicContact CZ-OD1 2.66Å; R20-D36 IonicContact CZ-OD2 3.3Å; R20-D36 IonicContact NE-OD1 3.61Å; R20-D36 PolarHBondContact NE-OD1 3.24Å; R20-D36 IonicContact NE-OD2 3.72Å; R20-D36 IonicContact NH2-OD1 2.72Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 2.7Å; R20-D36 PolarHBondContact NH2-OD2 2.77Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.26Å; R20-D38 IonicContact NE-OD2 2.91Å
21F98.8Very high96.8Very high2 Ų256.7 Ų56.71%0.00931%0.308CS..EExtended strand (participates in β ladder)trans-115.5127.6175179.4-95.5000110.1Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.17Å; Y8-F21 AromaticContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CD2-CZ 3.88Å; Y8-F21 HydrophobicContact CE2-CZ 4.33Å; Y8-F21 HydrophobicContact CG-CE2 4.09Å; Y8-F21 AromaticContact CG-CZ 3.77Å; Y8-F21 HydrophobicContact CG-CZ 3.77Å; T9-F21 WeakPolarHBondContact O-CA 3.18Å; A10-F21 HydrophobicContact CB-CD2 4.19Å; F21-A23 HydrophobicContact CE1-CB 3.83Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; F21-F35 AromaticContact CD1-CD1 3.88Å; F21-F35 HydrophobicContact CD1-CD1 3.88Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; F21-S37 PolarHBondContact N-OG 3.37Å; F21-S37 PolarHBondContact O-N 2.88Å; F21-S37 PolarHBondContact O-OG 2.82Å; F21-F66 HydrophobicContact CE1-CB 4.24Å; F21-F66 HydrophobicContact CE1-CD1 4.24Å; F21-N69 HydrophobicContact CE1-CB 4.16Å; F21-N69 HydrophobicContact CE2-CB 4.18Å; F21-N69 HydrophobicContact CZ-CB 3.7Å; F21-T70 HydrophobicContact CB-CG2 3.96Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.47Å; F21-Y73 HydrophobicContact CD2-CD2 4.24Å; F21-Y73 HydrophobicContact CD2-CG 4.07Å; F21-Y73 HydrophobicContact CE2-CD1 4.41Å; F21-Y73 AromaticContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 AromaticContact CE2-CG 3.9Å; F21-Y73 HydrophobicContact CE2-CG 3.9Å
22I98.8Very high96.8Very high31 Ų3153.3 Ų53.316%0.15929%0.291CS..EExtended strand (participates in β ladder)trans-123.4133.7175-58.5173.7000107.8Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.29Å; T9-I22 PolarHBondContact N-O 3.3Å; T9-I22 PolarHBondContact O-N 3.41Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.05Å
23A98.9Very high96.8Very high0 Ų052.5 Ų52.50%029%0.286CS..EExtended strand (participates in β ladder)trans-124.3137168.900000109.8F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.35Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.53Å; Y8-A23 HydrophobicContact CG-CB 4.44Å; F21-A23 HydrophobicContact CE1-CB 3.83Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.49Å; A23-F35 HydrophobicContact CB-CB 4.3Å; A23-F35 PolarHBondContact N-O 3.48Å; A23-F35 PolarHBondContact O-N 3.39Å; A23-F66 HydrophobicContact CB-CD1 3.62Å; A23-F66 HydrophobicContact CB-CE1 3.51Å; A23-F66 HydrophobicContact CB-CG 4.23Å; A23-F66 HydrophobicContact CB-CZ 4.02Å
24V98.9Very high97Very high22 Ų2252.1 Ų52.113%0.13328%0.284CS..EExtended strand (participates in β ladder)trans-132.7144.8172.4-63.20000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.55Å; Y6-V24 WeakPolarHBondContact CA-O 3.28Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 2.9Å; F7-V24 PolarHBondContact O-N 3.35Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.8Very high97.3Very high0 Ų049.6 Ų49.60%027%0.268CS..EExtended strand (participates in β ladder)trans-120.2140.3177.200000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.43Å; G25-Q31 WeakPolarHBondContact O-CA 3.26Å; G25-F32 WeakPolarHBondContact O-CD1 3.17Å; G25-F32 PolarHBondContact O-N 2.66Å; G25-V33 PolarHBondContact N-O 3.43Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 2.9Å
26Y98.8Very high97.6Very high68 Ų6846.3 Ų46.327%0.26723%0.229SC..EExtended strand (participates in β ladder)trans-125.5140.5178.5-76.6-100.1000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; R5-Y26 PolarHBondContact N-O 3.22Å; R5-Y26 PolarHBondContact O-N 3.36Å; F7-Y26 AromaticContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; Y26-T30 WeakPolarHBondContact CA-O 3.32Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CG 4.46Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.31Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 3.98Å
27V98.6Very high97.9Very high0 Ų037.6 Ų37.60%020%0.2CC..EExtended strand (participates in β ladder)trans-111.6118.6157.8175.50000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.2Å; M4-V27 HydrophobicContact CG-CG2 4.42Å; V27-D29 PolarHBondContact O-N 3.19Å; V27-T30 PolarHBondContact N-O 2.81Å; V27-T30 WeakPolarHBondContact O-CB 3.3Å; V27-T30 PolarHBondContact O-N 3.1Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; V27-Y170 HydrophobicContact CG2-CD2 3.84Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å
28D97.3Very high98.1Very high38 Ų3837.9 Ų37.920%0.20319%0.188CC..THydrogen-bonded Turntrans48.8-126.8-164.5-54.9-41000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.52Å; H2-D28 IonicContact CG-OD2 3.4Å; H2-D28 IonicContact ND1-OD1 3.39Å; H2-D28 IonicContact ND1-OD2 2.79Å; H2-D28 PolarHBondContact ND1-OD2 3.28Å; S3-D28 PolarHBondContact N-OD1 3.26Å; S3-D28 PolarHBondContact O-N 3.34Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D96.4Very high98.3Very high159 Ų15935.6 Ų35.685%0.8518%0.184SC*.THydrogen-bonded Turntrans-918.1178.4-59.9-52.6000113.4V27V27-D29 PolarHBondContact O-N 3.19Å
30T98.1Very high98.3Very high53 Ų5340.2 Ų40.233%0.32522%0.223SC..EExtended strand (participates in β ladder)trans-101.1113.2-176.9-57.90000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.32Å; V27-T30 PolarHBondContact N-O 2.81Å; V27-T30 WeakPolarHBondContact O-CB 3.3Å; V27-T30 PolarHBondContact O-N 3.1Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 3.3Å; T30-A48 HydrophobicContact CG2-CB 4.31Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å
31Q98.5Very high98.2Very high53 Ų5340 Ų4025%0.24823%0.234CC..EExtended strand (participates in β ladder)trans-66.9126.2172-167.2-176.9-6.200110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.26Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CG 4.46Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.31Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 3.98Å; Q31-V33 PolarHBondContact NE2-O 3.15Å; Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; Q31-R47 CarbonylContact O-C 3.49Å
32F98.6Very high98.2Very high0 Ų041.6 Ų41.60%025%0.245CC..EExtended strand (participates in β ladder)trans-117.6-22.5-178.475.9-83.4000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 HydrophobicContact CE2-CZ 4.48Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.49Å; G25-F32 WeakPolarHBondContact O-CD1 3.17Å; G25-F32 PolarHBondContact O-N 2.66Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; T30-F32 PolarHBondContact O-N 3.3Å; F32-R47 PolarHBondContact O-N 2.92Å; F32-A48 HydrophobicContact CB-CB 4.21Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.11Å; F32-W50 HydrophobicContact CG-CZ3 4.24Å; F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 3.89Å; F32-I51 HydrophobicContact CD2-CG1 3.99Å; F32-I51 HydrophobicContact CE2-CD1 4.25Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; F32-Y170 HydrophobicContact CE2-CD2 4.23Å; F32-Y170 AromaticContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CE2-CE2 3.65Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.25Å; F32-Y170 AromaticContact CZ-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CE2 3.75Å
33V98.6Very high98.1Very high2 Ų247.2 Ų47.21%0.01226%0.264CS..EExtended strand (participates in β ladder)trans-139.2153.8175.8-72.60000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.95Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; G25-V33 PolarHBondContact N-O 3.43Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 2.9Å; Q31-V33 PolarHBondContact NE2-O 3.15Å; V33-T44 HydrophobicContact CB-CG2 4.04Å; V33-T44 HydrophobicContact CG1-CG2 4.05Å; V33-E45 WeakPolarHBondContact CA-O 3.26Å; V33-I51 HydrophobicContact CG1-CG1 4.38Å; V33-W59 HydrophobicContact CG1-CH2 4.18Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.8Very high98.1Very high65 Ų6547.5 Ų47.525%0.24527%0.266CS..EExtended strand (participates in β ladder)trans-141.5144.1170.2-178.2176.817390.35.2110.8A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.49Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 3.68Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 3.04Å; R34-T44 CarbonylContact O-C 3.54Å; R34-T44 WeakPolarHBondContact O-CA 3.39Å; R34-E45 PolarHBondContact N-O 3.35Å; R34-E45 PolarHBondContact O-N 2.72Å; R34-R47 HydrophobicContact CB-CG 3.93Å
35F98.9Very high98.1Very high2 Ų249.4 Ų49.41%0.00927%0.273CS..EExtended strand (participates in β ladder)trans-131.3142.9163.9175.9-84.9000109.2F21 I22 A23 P42 F66 K67F21-F35 AromaticContact CD1-CD1 3.88Å; F21-F35 HydrophobicContact CD1-CD1 3.88Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.05Å; A23-F35 HydrophobicContact CB-CB 4.3Å; A23-F35 PolarHBondContact N-O 3.48Å; A23-F35 PolarHBondContact O-N 3.39Å; F35-P42 HydrophobicContact CE2-CB 3.99Å; F35-P42 HydrophobicContact CZ-CB 3.84Å; F35-F66 HydrophobicContact CB-CB 4.05Å; F35-F66 HydrophobicContact CB-CD2 3.44Å; F35-F66 VanDerWaalsContact CB-CD2 3.44Å; F35-F66 HydrophobicContact CB-CE2 4.04Å; F35-F66 HydrophobicContact CB-CG 3.85Å; F35-F66 HydrophobicContact CD1-CB 3.65Å; F35-F66 HydrophobicContact CD1-CG 4.3Å; F35-F66 HydrophobicContact CD2-CB 3.61Å; F35-F66 AromaticContact CD2-CD2 3.94Å; F35-F66 HydrophobicContact CD2-CD2 3.94Å; F35-F66 HydrophobicContact CD2-CG 4.2Å; F35-F66 HydrophobicContact CE1-CB 3.93Å; F35-F66 HydrophobicContact CE2-CB 3.9Å; F35-F66 HydrophobicContact CG-CB 3.48Å; F35-F66 VanDerWaalsContact CG-CB 3.48Å; F35-F66 AromaticContact CG-CD2 3.78Å; F35-F66 HydrophobicContact CG-CD2 3.78Å; F35-F66 AromaticContact CG-CG 3.87Å; F35-F66 HydrophobicContact CG-CG 3.87Å; F35-F66 HydrophobicContact CZ-CB 4.05Å; F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.14Å
36D98.8Very high98.1Very high21 Ų2151.8 Ų51.811%0.11229%0.289CS..EExtended strand (participates in β ladder)trans-140.1118.6177.7-160.9-30000109.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.66Å; R20-D36 IonicContact CZ-OD2 3.3Å; R20-D36 IonicContact NE-OD1 3.61Å; R20-D36 PolarHBondContact NE-OD1 3.24Å; R20-D36 IonicContact NE-OD2 3.72Å; R20-D36 IonicContact NH2-OD1 2.72Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 2.7Å; R20-D36 PolarHBondContact NH2-OD2 2.77Å; R34-D36 IonicContact CZ-OD2 3.68Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 3.04Å; D36-D38 PolarHBondContact O-N 3.37Å; D36-D38 PolarHBondContact OD1-N 2.92Å; D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.33Å; D36-A39 PolarHBondContact O-N 2.91Å
37S98.4Very high98Very high26 Ų2654.3 Ų54.318%0.18230%0.298CS..THydrogen-bonded Turntrans-66.9-20-178.6700000113.4F21 P42F21-S37 PolarHBondContact N-OG 3.37Å; F21-S37 PolarHBondContact O-N 2.88Å; F21-S37 PolarHBondContact O-OG 2.82Å; S37-P42 WeakPolarHBondContact O-CG 3.34Å
38D97.6Very high98Very high65 Ų6554.6 Ų54.635%0.34830%0.301SS..THydrogen-bonded Turntrans-89.2-2.7179.5-81.85.7000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.67Å; R13-D38 IonicContact CZ-OD2 3.12Å; R13-D38 IonicContact NH1-OD1 2.79Å; R13-D38 PolarHBondContact NH1-OD1 3.15Å; R13-D38 IonicContact NH1-OD2 2.67Å; R13-D38 PolarHBondContact NH1-OD2 3.2Å; R13-D38 IonicContact NH2-OD1 3.82Å; R13-D38 PolarHBondContact NH2-OD1 2.93Å; R13-D38 IonicContact NH2-OD2 2.73Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.26Å; R20-D38 IonicContact NE-OD2 2.91Å; D36-D38 PolarHBondContact O-N 3.37Å; D36-D38 PolarHBondContact OD1-N 2.92Å
39A97.4Very high98Very high37 Ų3757.7 Ų57.731%0.30632%0.323SS..SBendtrans-62.5148.9174.100000110.8D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.33Å; D36-A39 PolarHBondContact O-N 2.91Å; A39-S41 PolarHBondContact O-N 3.15Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.3Å
40A97Very high98Very high117 Ų11750.9 Ų50.997%0.96729%0.285SS*.SBendtrans-58.8-30.3178.300000112.8
41S96.9Very high97.9Very high78 Ų7848.4 Ų48.455%0.54527%0.27SS..SBendtrans-132.889.2170.8-170.50000108.8A39 R43A39-S41 PolarHBondContact O-N 3.15Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 3.06Å; S41-R43 VanDerWaalsContact O-N 3.07Å
42P97.5Very high97.9Very high36 Ų3651.9 Ų51.923%0.23429%0.286CS..  trans-63.8111.4-175.5-24.635.5000112F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.99Å; F35-P42 HydrophobicContact CZ-CB 3.84Å; S37-P42 WeakPolarHBondContact O-CG 3.34Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.3Å; P42-K67 WeakPolarHBondContact O-CE 3.38Å
43R98.3Very high97.7Very high149 Ų14957.4 Ų57.456%0.56231%0.312SS*.  trans-146.9160.5176.463.4-177.1167.7-179.3-3.4110.8S41 E45 T63S41-R43 PolarHBondContact O-N 3.06Å; S41-R43 VanDerWaalsContact O-N 3.07Å; R43-E45 HydrophobicContact CG-CG 4.28Å; R43-T63 HydrophobicContact CB-CG2 4.1Å
44T98.5Very high97.7Very high7 Ų758 Ų584%0.04331%0.314CS..  trans-72.1132.1170.4-49.20000109V33 R34 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.04Å; V33-T44 HydrophobicContact CG1-CG2 4.05Å; R34-T44 CarbonylContact O-C 3.54Å; R34-T44 WeakPolarHBondContact O-CA 3.39Å; T44-W59 HydrophobicContact CG2-CE3 4.06Å; T44-W59 HydrophobicContact CG2-CZ3 3.9Å; T44-N62 HydrophobicContact CG2-CB 4.32Å; T44-T63 PolarHBondContact N-OG1 2.96Å; T44-T63 WeakPolarHBondContact OG1-CA 3.32Å; T44-T63 PolarHBondContact OG1-N 3.3Å; T44-T63 PolarHBondContact OG1-OG1 3.37Å; T44-F66 HydrophobicContact CG2-CD2 4.32Å; T44-F66 HydrophobicContact CG2-CE2 3.76Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.1Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.01Å
45E98.3Very high97.6Very high61 Ų6156.2 Ų56.229%0.28532%0.317SS..EExtended strand (participates in β ladder)trans-118.7139-177.6-62.6177.2153.900110.5V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.26Å; R34-E45 PolarHBondContact N-O 3.35Å; R34-E45 PolarHBondContact O-N 2.72Å; R43-E45 HydrophobicContact CG-CG 4.28Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.86Å
46P98.3Very high97.6Very high51 Ų5160 Ų6033%0.33134%0.342SS..EExtended strand (participates in β ladder)trans-65.8145.9171.928.8-34.2000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.62Å; P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å
47R98.3Very high97.5Very high121 Ų12165.9 Ų65.946%0.45737%0.368SS..  trans-129.20.3175.4-60.6-65172.4173.7-2.3113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; Q31-R47 CarbonylContact O-C 3.49Å; F32-R47 PolarHBondContact O-N 2.92Å; R34-R47 HydrophobicContact CB-CG 3.93Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.86Å
48A97.3Very high97.5Very high6 Ų665.4 Ų65.45%0.0536%0.363CS..SBendtrans-139.1146172.900000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.31Å; F32-A48 HydrophobicContact CB-CB 4.21Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 2.71Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 3.09Å
49P96.9Very high97.5Very high103 Ų10364.1 Ų64.167%0.66935%0.353SS*.G310 helixtrans-59.6-38.6-176.1-2634.8000113.8I51 E52P49-I51 PolarHBondContact O-N 2.78Å; P49-E52 WeakPolarHBondContact O-CB 3.41Å; P49-E52 PolarHBondContact O-N 2.91Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W96.6Very high97.6Very high16 Ų1667.7 Ų67.76%0.06137%0.367CS..G310 helixtrans-69.3-13.9-175.954.8-105.8000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.12Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.11Å; F32-W50 HydrophobicContact CG-CZ3 4.24Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 2.71Å; W50-Q53 WeakPolarHBondContact O-CG 3.38Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.14Å; W50-Y170 AromaticContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; W50-N173 HydrophobicContact CB-CB 4.42Å; W50-N173 HydrophobicContact CE3-CB 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.41Å
51I97.7Very high97.7Very high0 Ų068.9 Ų68.90%035%0.347CS..G310 helixtrans-87.1-19.3174.1-164.270.9000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 3.89Å; F32-I51 HydrophobicContact CD2-CG1 3.99Å; F32-I51 HydrophobicContact CE2-CD1 4.25Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.38Å; P46-I51 HydrophobicContact CB-CG2 3.62Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 3.09Å; P49-I51 PolarHBondContact O-N 2.78Å; I51-Q53 PolarHBondContact O-N 3.42Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.45Å; I51-E54 PolarHBondContact O-N 3.04Å; I51-Y58 HydrophobicContact CD1-CE1 4.17Å; I51-Y58 HydrophobicContact CG1-CE1 4.22Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.7Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.4Å; I51-W59 WeakPolarHBondContact O-CZ2 3.18Å; I51-Y170 HydrophobicContact CD1-CD1 3.81Å; I51-Y170 HydrophobicContact CD1-CE1 3.35Å
52E96.5Very high97.7Very high127 Ų12766.2 Ų66.259%0.59333%0.326SS*.THydrogen-bonded Turntrans-65.1-20.4-177.2-63.5-178.2-17100113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P49-E52 WeakPolarHBondContact O-CB 3.41Å; P49-E52 PolarHBondContact O-N 2.91Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 3.32Å
53Q95.9Very high97.8Very high115 Ų11565.2 Ų65.254%0.53732%0.319SS..THydrogen-bonded Turntrans-72.3-12174.671.3-175.440.100114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.38Å; I51-Q53 PolarHBondContact O-N 3.42Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 3.42Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 2.73Å
54E97.6Very high97.8Very high14 Ų1463.6 Ų63.67%0.06532%0.318CS..SBendtrans-67.7138.4174.5-64.5-60.8163.800110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.45Å; I51-E54 PolarHBondContact O-N 3.04Å; E52-E54 PolarHBondContact O-N 3.32Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CE1 4.23Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 HydrophobicContact CB-CZ2 4.5Å; E54-W59 PolarHBondContact O-NE1 2.81Å; E54-R169 IonicContact OE1-CZ 3.68Å; E54-R169 IonicContact OE1-NE 3.51Å; E54-R169 PolarHBondContact OE1-NE 3.45Å; E54-R169 IonicContact OE1-NH2 3.65Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 IonicContact OE2-CZ 2.8Å; E54-R169 IonicContact OE2-NE 2.94Å; E54-R169 PolarHBondContact OE2-NE 3.17Å; E54-R169 IonicContact OE2-NH2 2.63Å; E54-R169 PolarHBondContact OE2-NH2 3.06Å; E54-N173 PolarHBondContact OE1-ND2 3.09Å; E54-N173 VanDerWaalsContact OE1-ND2 3.13Å
55G97.4Very high97.8Very high29 Ų2966.4 Ų66.430%0.29933%0.332SS..  trans-70.1167.3-176.100000114.3E57 Y58 W59G55-E57 PolarHBondContact O-N 3.5Å; G55-Y58 WeakPolarHBondContact O-CB 3.33Å; G55-Y58 PolarHBondContact O-N 3.08Å; G55-Y58 VanDerWaalsContact O-N 3.07Å; G55-W59 PolarHBondContact O-N 2.94Å
56P97.6Very high97.8Very high82 Ų8263.6 Ų63.653%0.53232%0.319SS..Hα-helixtrans-56.8-33.8-179.423.2-32.6000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.14Å; P56-W59 PolarHBondContact O-N 2.8Å; P56-W59 VanDerWaalsContact O-N 3.12Å; P56-D60 WeakPolarHBondContact O-CB 3.41Å; P56-D60 PolarHBondContact O-N 3.13Å
57E98.1Very high97.8Very high143 Ų14365.5 Ų65.567%0.66832%0.322SS*.Hα-helixtrans-62.1-35179.1-60.477.9-171.200112.2G55 R61G55-E57 PolarHBondContact O-N 3.5Å; E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.79Å
58Y98Very high97.8Very high16 Ų1663.4 Ų63.46%0.06332%0.323CS..Hα-helixtrans-65.4-46.8174.7169.7-93.3000110.7I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.17Å; I51-Y58 HydrophobicContact CG1-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CE1 4.23Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.33Å; G55-Y58 PolarHBondContact O-N 3.08Å; G55-Y58 VanDerWaalsContact O-N 3.07Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.14Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.31Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.48Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.37Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.33Å; Y58-N62 WeakPolarHBondContact O-CB 3.24Å; Y58-N62 PolarHBondContact O-N 2.75Å; Y58-N62 PolarHBondContact O-ND2 2.67Å; Y58-W166 AromaticContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CZ3 3.9Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 2.92Å
59W98.4Very high97.8Very high39 Ų3964.3 Ų64.315%0.14833%0.327CS..Hα-helixtrans-67-42.5-178.5-64.1112.3000112.3V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.18Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; T44-W59 HydrophobicContact CG2-CE3 4.06Å; T44-W59 HydrophobicContact CG2-CZ3 3.9Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.7Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.4Å; I51-W59 WeakPolarHBondContact O-CZ2 3.18Å; E54-W59 HydrophobicContact CB-CZ2 4.5Å; E54-W59 PolarHBondContact O-NE1 2.81Å; G55-W59 PolarHBondContact O-N 2.94Å; P56-W59 PolarHBondContact O-N 2.8Å; P56-W59 VanDerWaalsContact O-N 3.12Å; W59-T63 VanDerWaalsContact O-CB 3.23Å; W59-T63 WeakPolarHBondContact O-CB 3.29Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 2.8Å
60D98.4Very high97.9Very high112 Ų11260.1 Ų60.160%0.59930%0.299SS*.Hα-helixtrans-65-46.4177.7-74.5-18.4000111.2P56 N62 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.41Å; P56-D60 PolarHBondContact O-N 3.13Å; D60-N62 PolarHBondContact O-N 3.04Å; D60-T63 PolarHBondContact O-N 3.39Å; D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 2.63Å
61R98.3Very high98Very high142 Ų14263.5 Ų63.554%0.53632%0.316SS..Hα-helixtrans-59.2-50.1176.8179.7-179.1172.3-175.9-1.4111.6E57 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.79Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 3.4Å; R61-Q64 PolarHBondContact O-N 3.21Å; R61-I65 HydrophobicContact CG-CD1 3.99Å; R61-I65 WeakPolarHBondContact O-CG1 3.14Å; R61-I65 PolarHBondContact O-N 3.22Å
62N98.3Very high98Very high22 Ų2266.4 Ų66.412%0.11833%0.334CS..Hα-helixtrans-65.7-39-179.4-79.1-74.5000111.8T44 Y58 D60 Q64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.32Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.31Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.48Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.37Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.33Å; Y58-N62 WeakPolarHBondContact O-CB 3.24Å; Y58-N62 PolarHBondContact O-N 2.75Å; Y58-N62 PolarHBondContact O-ND2 2.67Å; D60-N62 PolarHBondContact O-N 3.04Å; N62-Q64 VanDerWaalsContact C-N 3.32Å; N62-Q64 PolarHBondContact O-N 3.15Å; N62-I65 PolarHBondContact O-N 2.8Å; N62-F66 HydrophobicContact CB-CE2 4.38Å; N62-F66 VanDerWaalsContact O-CD2 3.23Å; N62-F66 WeakPolarHBondContact O-CD2 3.17Å; N62-F66 PolarHBondContact O-N 2.81Å
63T98.7Very high98.1Very high14 Ų1460.7 Ų60.79%0.08631%0.307CS..Hα-helixtrans-59.4-44.8174.9-65.30000111R43 T44 W59 D60 R61 F66 K67R43-T63 HydrophobicContact CB-CG2 4.1Å; T44-T63 PolarHBondContact N-OG1 2.96Å; T44-T63 WeakPolarHBondContact OG1-CA 3.32Å; T44-T63 PolarHBondContact OG1-N 3.3Å; T44-T63 PolarHBondContact OG1-OG1 3.37Å; W59-T63 VanDerWaalsContact O-CB 3.23Å; W59-T63 WeakPolarHBondContact O-CB 3.29Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 2.8Å; D60-T63 PolarHBondContact O-N 3.39Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 3.4Å; T63-F66 PolarHBondContact O-N 3.46Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.46Å; T63-K67 PolarHBondContact O-N 3Å
64Q98.6Very high98.2Very high115 Ų11557.6 Ų57.654%0.53729%0.29SS..Hα-helixtrans-65.5-40178.2-17158.625.200111.9D60 R61 N62 F66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 2.63Å; R61-Q64 PolarHBondContact O-N 3.21Å; N62-Q64 VanDerWaalsContact C-N 3.32Å; N62-Q64 PolarHBondContact O-N 3.15Å; Q64-F66 PolarHBondContact O-N 3.05Å; Q64-K67 PolarHBondContact O-N 3.08Å; Q64-T68 PolarHBondContact O-N 2.04Å; Q64-T68 PolarHBondContact O-OG1 3.31Å
65I98.1Very high98.2Very high66 Ų6662.5 Ų62.534%0.33831%0.313SS..Hα-helixtrans-58.7-47.2174.7-71.6166.4000110.9R61 N62 T68 N69R61-I65 HydrophobicContact CG-CD1 3.99Å; R61-I65 WeakPolarHBondContact O-CG1 3.14Å; R61-I65 PolarHBondContact O-N 3.22Å; N62-I65 PolarHBondContact O-N 2.8Å; I65-T68 PolarHBondContact O-N 2.84Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.06Å; I65-N69 PolarHBondContact O-N 3.38Å; I65-N69 PolarHBondContact O-ND2 3.45Å
66F98.6Very high98.2Very high3 Ų362.9 Ų62.91%0.01331%0.311CS..Hα-helixtrans-70-31.7179.2-63.5-45.9000113.4Y6 Y8 F21 A23 F35 T44 N62 T63 Q64 N69 T70Y6-F66 HydrophobicContact CE1-CZ 4.36Å; Y8-F66 HydrophobicContact CE1-CD1 4.18Å; Y8-F66 AromaticContact CE1-CE1 3.59Å; Y8-F66 HydrophobicContact CE1-CE1 3.59Å; Y8-F66 AromaticContact CZ-CE1 3.75Å; Y8-F66 VanDerWaalsContact OH-CE1 3.31Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.2Å; F21-F66 HydrophobicContact CE1-CB 4.24Å; F21-F66 HydrophobicContact CE1-CD1 4.24Å; A23-F66 HydrophobicContact CB-CD1 3.62Å; A23-F66 HydrophobicContact CB-CE1 3.51Å; A23-F66 HydrophobicContact CB-CG 4.23Å; A23-F66 HydrophobicContact CB-CZ 4.02Å; F35-F66 HydrophobicContact CB-CB 4.05Å; F35-F66 HydrophobicContact CB-CD2 3.44Å; F35-F66 VanDerWaalsContact CB-CD2 3.44Å; F35-F66 HydrophobicContact CB-CE2 4.04Å; F35-F66 HydrophobicContact CB-CG 3.85Å; F35-F66 HydrophobicContact CD1-CB 3.65Å; F35-F66 HydrophobicContact CD1-CG 4.3Å; F35-F66 HydrophobicContact CD2-CB 3.61Å; F35-F66 AromaticContact CD2-CD2 3.94Å; F35-F66 HydrophobicContact CD2-CD2 3.94Å; F35-F66 HydrophobicContact CD2-CG 4.2Å; F35-F66 HydrophobicContact CE1-CB 3.93Å; F35-F66 HydrophobicContact CE2-CB 3.9Å; F35-F66 HydrophobicContact CG-CB 3.48Å; F35-F66 VanDerWaalsContact CG-CB 3.48Å; F35-F66 AromaticContact CG-CD2 3.78Å; F35-F66 HydrophobicContact CG-CD2 3.78Å; F35-F66 AromaticContact CG-CG 3.87Å; F35-F66 HydrophobicContact CG-CG 3.87Å; F35-F66 HydrophobicContact CZ-CB 4.05Å; T44-F66 HydrophobicContact CG2-CD2 4.32Å; T44-F66 HydrophobicContact CG2-CE2 3.76Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.1Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.01Å; N62-F66 HydrophobicContact CB-CE2 4.38Å; N62-F66 VanDerWaalsContact O-CD2 3.23Å; N62-F66 WeakPolarHBondContact O-CD2 3.17Å; N62-F66 PolarHBondContact O-N 2.81Å; T63-F66 PolarHBondContact O-N 3.46Å; Q64-F66 PolarHBondContact O-N 3.05Å; F66-N69 PolarHBondContact O-N 3.16Å; F66-T70 PolarHBondContact O-N 2.85Å; F66-T70 PolarHBondContact O-OG1 2.99Å
67K98.4Very high98.2Very high91 Ų9159.4 Ų59.440%0.39629%0.288SS..Hα-helixtrans-63.7-43.6170.8-76.6177.8177.9176.50111.9F35 P42 T63 Q64 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.14Å; P42-K67 WeakPolarHBondContact O-CE 3.38Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.46Å; T63-K67 PolarHBondContact O-N 3Å; Q64-K67 PolarHBondContact O-N 3.08Å; K67-T70 WeakPolarHBondContact O-CB 3.42Å; K67-T70 PolarHBondContact O-N 3.04Å; K67-Q71 PolarHBondContact O-N 2.85Å
68T98.4Very high98.1Very high76 Ų7659.3 Ų59.347%0.46628%0.282SS..Hα-helixtrans-62.1-47.7173.6-60.50000110.9Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.04Å; Q64-T68 PolarHBondContact O-OG1 3.31Å; I65-T68 PolarHBondContact O-N 2.84Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.01Å; T68-Q71 PolarHBondContact O-N 2.85Å; T68-T72 PolarHBondContact O-N 2.95Å; T68-T72 PolarHBondContact O-OG1 2.86Å
69N98.3Very high98.1Very high26 Ų2662.5 Ų62.514%0.13930%0.3CS..Hα-helixtrans-59.1-36.7176.7-78.9-53.2000112.3F21 I65 F66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.16Å; F21-N69 HydrophobicContact CE2-CB 4.18Å; F21-N69 HydrophobicContact CZ-CB 3.7Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.06Å; I65-N69 PolarHBondContact O-N 3.38Å; I65-N69 PolarHBondContact O-ND2 3.45Å; F66-N69 PolarHBondContact O-N 3.16Å; N69-Q71 PolarHBondContact O-N 2.85Å; N69-T72 PolarHBondContact O-N 3.44Å; N69-T72 VanDerWaalsContact O-N 3.16Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.44Å; N69-Y73 WeakPolarHBondContact O-CB 3.26Å; N69-Y73 VanDerWaalsContact O-CD2 3.24Å; N69-Y73 WeakPolarHBondContact O-CD2 3.35Å; N69-Y73 PolarHBondContact O-N 2.86Å
70T98.3Very high98.1Very high15 Ų1561.1 Ų61.19%0.09230%0.295CS..Hα-helixtrans-55.2-39175.6-59.50000111.6F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.96Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.47Å; F66-T70 PolarHBondContact O-N 2.85Å; F66-T70 PolarHBondContact O-OG1 2.99Å; K67-T70 WeakPolarHBondContact O-CB 3.42Å; K67-T70 PolarHBondContact O-N 3.04Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.01Å; T70-R74 WeakPolarHBondContact O-CB 3.21Å; T70-R74 PolarHBondContact O-N 3.42Å
71Q98Very high98Very high86 Ų8659.1 Ų59.140%0.40228%0.279SS..Hα-helixtrans-74.7-45.1175.9-57-51.2-47.900112K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.85Å; T68-Q71 PolarHBondContact O-N 2.85Å; N69-Q71 PolarHBondContact O-N 2.85Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 2.97Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.9Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.31Å; Q71-E75 PolarHBondContact O-N 3Å; Q71-E75 VanDerWaalsContact O-N 3.08Å
72T98.1Very high98Very high62 Ų6254.4 Ų54.438%0.3828%0.275SS..Hα-helixtrans-57.5-41.9177.8-55.80000112.3T68 N69 E75 S76T68-T72 PolarHBondContact O-N 2.95Å; T68-T72 PolarHBondContact O-OG1 2.86Å; N69-T72 PolarHBondContact O-N 3.44Å; N69-T72 VanDerWaalsContact O-N 3.16Å; T72-E75 PolarHBondContact O-N 3.02Å; T72-S76 WeakPolarHBondContact O-CB 3.39Å; T72-S76 PolarHBondContact O-N 2.65Å; T72-S76 PolarHBondContact O-OG 2.7Å
73Y98.1Very high97.9Very high7 Ų756 Ų563%0.02728%0.279CS..Hα-helixtrans-74.4-30.1179.8-84.4-100.3000112.8Y8 A10 F21 N69 Q71 S76 L77 I94 R96 F115Y8-Y73 AromaticContact CD2-CE2 3.87Å; Y8-Y73 HydrophobicContact CD2-CE2 3.87Å; Y8-Y73 AromaticContact CD2-CZ 3.85Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.33Å; A10-Y73 HydrophobicContact CB-CD1 3.65Å; A10-Y73 HydrophobicContact CB-CG 3.97Å; F21-Y73 HydrophobicContact CD2-CD2 4.24Å; F21-Y73 HydrophobicContact CD2-CG 4.07Å; F21-Y73 HydrophobicContact CE2-CD1 4.41Å; F21-Y73 AromaticContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CD2 3.68Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 AromaticContact CE2-CG 3.9Å; F21-Y73 HydrophobicContact CE2-CG 3.9Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.44Å; N69-Y73 WeakPolarHBondContact O-CB 3.26Å; N69-Y73 VanDerWaalsContact O-CD2 3.24Å; N69-Y73 WeakPolarHBondContact O-CD2 3.35Å; N69-Y73 PolarHBondContact O-N 2.86Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 2.97Å; Y73-S76 PolarHBondContact O-N 2.93Å; Y73-L77 WeakPolarHBondContact O-CG 3.38Å; Y73-L77 PolarHBondContact O-N 3.45Å; Y73-I94 HydrophobicContact CD1-CB 4.22Å; Y73-I94 HydrophobicContact CD1-CG2 3.99Å; Y73-I94 HydrophobicContact CE1-CB 4.47Å; Y73-I94 HydrophobicContact CE1-CG2 3.8Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å; Y73-F115 HydrophobicContact CE1-CE1 4.41Å; Y73-F115 WeakPolarHBondContact OH-CE1 3.38Å
74R97.8Very high97.9Very high49 Ų4958.5 Ų58.519%0.18529%0.288CS..Hα-helixtrans-61-45.7170.3176.9-170.4-60.7-177-10111.1E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CD-CZ 3.43Å; E18-R74 VanDerWaalsContact CG-NH2 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 3.2Å; E18-R74 IonicContact OE2-NE 3.68Å; E18-R74 PolarHBondContact OE2-NE 3.39Å; E18-R74 IonicContact OE2-NH1 2.82Å; E18-R74 IonicContact OE2-NH2 2.73Å; P19-R74 HydrophobicContact CG-CB 4.42Å; P19-R74 HydrophobicContact CG-CG 4.16Å; T70-R74 WeakPolarHBondContact O-CB 3.21Å; T70-R74 PolarHBondContact O-N 3.42Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.9Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.31Å; R74-L77 PolarHBondContact O-N 2.75Å; R74-R78 PolarHBondContact O-N 3.25Å
75E97.7Very high97.8Very high117 Ų11760.2 Ų60.255%0.54730%0.3SS..Hα-helixtrans-66-40.7174.9-68.8177.9-177.900111.7Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 3Å; Q71-E75 VanDerWaalsContact O-N 3.08Å; T72-E75 PolarHBondContact O-N 3.02Å; E75-L77 VanDerWaalsContact C-N 3.33Å; E75-L77 PolarHBondContact O-N 3.21Å; E75-R78 WeakPolarHBondContact O-CB 3.22Å; E75-R78 PolarHBondContact O-N 3.07Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.22Å; E75-N79 PolarHBondContact O-ND2 2.94Å
76S97.9Very high97.8Very high38 Ų3859.9 Ų59.927%0.26630%0.298SS..Hα-helixtrans-60.4-41.5177.2-58.40000112T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.39Å; T72-S76 PolarHBondContact O-N 2.65Å; T72-S76 PolarHBondContact O-OG 2.7Å; Y73-S76 PolarHBondContact O-N 2.93Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 3.01Å; S76-N79 PolarHBondContact O-N 2.81Å; S76-L80 WeakPolarHBondContact O-CG 3.26Å; S76-L80 PolarHBondContact O-N 2.8Å
77L98.2Very high97.6Very high9 Ų963.5 Ų63.55%0.04732%0.323CS..Hα-helixtrans-59.8-40.5174.5-80.3164.3000112A10 P19 Y73 R74 E75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.09Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.74Å; Y73-L77 WeakPolarHBondContact O-CG 3.38Å; Y73-L77 PolarHBondContact O-N 3.45Å; R74-L77 PolarHBondContact O-N 2.75Å; E75-L77 VanDerWaalsContact C-N 3.33Å; E75-L77 PolarHBondContact O-N 3.21Å; L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 3.38Å; L77-R81 VanDerWaalsContact O-N 3.14Å; L77-H92 HydrophobicContact CD2-CB 4.15Å; L77-I94 HydrophobicContact CB-CD1 4.3Å; L77-I94 HydrophobicContact CD2-CD1 3.84Å; L77-I94 HydrophobicContact CD2-CG1 3.7Å; L77-I94 HydrophobicContact CG-CD1 3.69Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.38Å
78R96.6Very high97.3Very high140 Ų14065.7 Ų65.753%0.52834%0.335SS..Hα-helixtrans-66.6-42.9176.5-66.2175.4-174.71671.3111.6R74 E75 S76 G82R74-R78 PolarHBondContact O-N 3.25Å; E75-R78 WeakPolarHBondContact O-CB 3.22Å; E75-R78 PolarHBondContact O-N 3.07Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 3.01Å; R78-G82 PolarHBondContact O-N 3.17Å
79N97.3Very high97Very high83 Ų8366.2 Ų66.244%0.44435%0.347SS..Hα-helixtrans-63.9-48.4178.8-71.8-25.7000111.9E75 S76 G82 Y83E75-N79 PolarHBondContact O-N 3.22Å; E75-N79 PolarHBondContact O-ND2 2.94Å; S76-N79 PolarHBondContact O-N 2.81Å; N79-G82 WeakPolarHBondContact O-CA 3.4Å; N79-G82 PolarHBondContact O-N 2.88Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.23Å; N79-Y83 PolarHBondContact O-N 3.12Å
80L97.8Very high96.8Very high11 Ų1166 Ų666%0.05835%0.35CS..Hα-helixtrans-63.5-43.6-179.3-70.9174.7000111.8S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CG 3.26Å; S76-L80 PolarHBondContact O-N 2.8Å; L80-G82 PolarHBondContact O-N 2.9Å; L80-Y83 HydrophobicContact CD2-CD2 4.22Å; L80-Y83 PolarHBondContact O-N 3.49Å; L80-Y84 HydrophobicContact CD2-CE2 4.3Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.18Å; L80-Y84 PolarHBondContact O-N 3.07Å; L80-I94 HydrophobicContact CD1-CD1 3.3Å; L80-I94 HydrophobicContact CD1-CG1 3.44Å; L80-I94 VanDerWaalsContact CD1-CG1 3.44Å; L80-I94 HydrophobicContact CG-CD1 4.36Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.23Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.51Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.88Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; L80-Y122 HydrophobicContact CD2-CD2 4.21Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-OH 3.29Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.38Å
81R96.9Very high96.7Very high70 Ų7068.8 Ų68.826%0.26437%0.371SS..Hα-helixtrans-53.1-41.3173-171.8-169.867.2164.112111.6L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 3.38Å; L77-R81 VanDerWaalsContact O-N 3.14Å; R81-N85 PolarHBondContact O-N 3.11Å; R81-N85 VanDerWaalsContact O-N 3.1Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.1Å; R81-Q86 PolarHBondContact O-N 2.83Å; R81-E88 IonicContact CZ-OE1 3.6Å; R81-E88 VanDerWaalsContact NH1-CA 3.35Å; R81-E88 VanDerWaalsContact NH1-CB 3.29Å; R81-E88 VanDerWaalsContact NH1-CD 3.26Å; R81-E88 IonicContact NH1-OE1 3.82Å; R81-E88 PolarHBondContact NH1-OE1 2.98Å; R81-E88 IonicContact NH2-OE1 3.37Å; R81-E88 PolarHBondContact NH2-OE1 2.77Å
82G97.3Very high96.7Very high42 Ų4265.6 Ų65.643%0.43336%0.356SS..Hα-helixtrans-65.8-44.5174.400000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.17Å; N79-G82 WeakPolarHBondContact O-CA 3.4Å; N79-G82 PolarHBondContact O-N 2.88Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 2.9Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.19Å; G82-N85 PolarHBondContact O-N 2.92Å; G82-N85 VanDerWaalsContact O-N 3.17Å; G82-N85 PolarHBondContact O-OD1 3.27Å
83Y97.9Very high96.7Very high55 Ų5565.1 Ų65.122%0.21635%0.351CS..Hα-helixtrans-62.4-34.6179.2-64.1-7.6000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.23Å; N79-Y83 PolarHBondContact O-N 3.12Å; L80-Y83 HydrophobicContact CD2-CD2 4.22Å; L80-Y83 PolarHBondContact O-N 3.49Å; Y83-I141 HydrophobicContact CD1-CD1 4.22Å; Y83-I141 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.2Å; Y83-I141 HydrophobicContact CE2-CB 4.2Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; Y83-K145 PolarHBondContact OH-NZ 3.3Å
84Y97.9Very high96.7Very high68 Ų6865.1 Ų65.127%0.26735%0.351SS..THydrogen-bonded Turntrans-93.44.1178.4-69.2-74.7000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.3Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.18Å; L80-Y84 PolarHBondContact O-N 3.07Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.19Å; Y84-Q86 PolarHBondContact O-N 3.16Å; Y84-Y117 AromaticContact CD2-CD1 3.63Å; Y84-Y117 HydrophobicContact CD2-CD1 3.63Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.41Å; Y84-Y117 HydrophobicContact CE2-CD1 3.41Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.41Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.27Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.13Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.45Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.97Å; Y84-D136 PolarHBondContact OH-OD2 3.38Å; Y84-A138 HydrophobicContact CD1-CB 4.21Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97Very high96.8Very high150 Ų15066.7 Ų66.780%0.80236%0.361SS*.THydrogen-bonded Turntrans50.839.1-177.2-59.7-55.5000113.5R81 G82R81-N85 PolarHBondContact O-N 3.11Å; R81-N85 VanDerWaalsContact O-N 3.1Å; G82-N85 PolarHBondContact O-N 2.92Å; G82-N85 VanDerWaalsContact O-N 3.17Å; G82-N85 PolarHBondContact O-OD1 3.27Å
86Q97.3Very high96.8Very high60 Ų6062.9 Ų62.928%0.2834%0.341SS..  trans-86.3155.1-176.9-70.8166.6-3100112R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.1Å; R81-Q86 PolarHBondContact O-N 2.83Å; Y84-Q86 PolarHBondContact O-N 3.16Å; Q86-H92 PolarHBondContact NE2-CE1 2.73Å; Q86-H92 PolarHBondContact OE1-CE1 3.16Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; Q86-Y117 PolarHBondContact OE1-OH 2.91Å
87S95.1Very high96.9Very high78 Ų7861.8 Ų61.855%0.54533%0.332SS..  trans-74.8158.2-178.276.30000112.8A89 G90S87-A89 PolarHBondContact O-N 2.88Å; S87-G90 PolarHBondContact O-N 3.46Å
88E91.8Very high96.9Very high137 Ų13762.3 Ų62.364%0.6433%0.333SS*.THydrogen-bonded Turntrans-71.3-19.8178-48-144.2116.900114P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; R81-E88 IonicContact CZ-OE1 3.6Å; R81-E88 VanDerWaalsContact NH1-CA 3.35Å; R81-E88 VanDerWaalsContact NH1-CB 3.29Å; R81-E88 VanDerWaalsContact NH1-CD 3.26Å; R81-E88 IonicContact NH1-OE1 3.82Å; R81-E88 PolarHBondContact NH1-OE1 2.98Å; R81-E88 IonicContact NH2-OE1 3.37Å; R81-E88 PolarHBondContact NH2-OE1 2.77Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A92.3Very high97Very high87 Ų8755.7 Ų55.772%0.71931%0.308SS*.THydrogen-bonded Turntrans-79.6-15.1-178.400000112.9S87S87-A89 PolarHBondContact O-N 2.88Å
90G92.8Very high97.1Very high21 Ų2151.7 Ų51.722%0.21629%0.287CS..  trans-73.5134.8179.700000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.31Å; S87-G90 PolarHBondContact O-N 3.46Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.81Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å
91S96.8Very high97.1Very high75 Ų7552.5 Ų52.552%0.52429%0.292SS..  trans-85.6132.9164.8-179.70000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.45Å; S12-S91 PolarHBondContact O-OG 2.97Å
92H98.3Very high97.2Very high18 Ų1849.4 Ų49.48%0.08328%0.28CS..  trans-134.2152.3-173.9-63-72.7000110.5M11 S12 L77 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.49Å; S12-H92 PolarHBondContact N-O 2.89Å; S12-H92 PolarHBondContact OG-N 2.84Å; S12-H92 PolarHBondContact OG-O 2.77Å; L77-H92 HydrophobicContact CD2-CB 4.15Å; Q86-H92 PolarHBondContact NE2-CE1 2.73Å; Q86-H92 PolarHBondContact OE1-CE1 3.16Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; G90-H92 PolarHBondContact O-CD2 2.81Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å; H92-Y117 HydrophobicContact CB-CE2 3.85Å; H92-Y117 WeakPolarHBondContact CB-OH 3.3Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 PolarHBondContact ND1-OH 2.67Å; H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.01Å; H92-D118 IonicContact CG-OD1 2.88Å; H92-D118 IonicContact CG-OD2 3.04Å; H92-D118 IonicContact ND1-OD1 3.38Å; H92-D118 IonicContact ND1-OD2 3.86Å; H92-D118 PolarHBondContact ND1-OD2 3.43Å
93I98.5Very high97.2Very high53 Ų5347.8 Ų47.827%0.27226%0.263SS..EExtended strand (participates in β ladder)trans-127.8129.3-176.9-52.9-175.8000109.8T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.88Å; A10-I93 WeakPolarHBondContact O-CA 3.39Å; M11-I93 HydrophobicContact CB-CG1 4.45Å; M11-I93 HydrophobicContact CE-CD1 4.23Å; M11-I93 HydrophobicContact CG-CD1 4.17Å; M11-I93 HydrophobicContact CG-CG1 4Å; M11-I93 HydrophobicContact CG-CG2 4.12Å; I93-Q95 HydrophobicContact CG2-CG 3.86Å; I93-Y117 WeakPolarHBondContact O-CA 3.19Å; I93-Y117 VanDerWaalsContact O-CD2 3.26Å; I93-Y117 WeakPolarHBondContact O-CD2 3.47Å; I93-D118 PolarHBondContact N-OD1 2.98Å; I93-D118 PolarHBondContact O-N 3.33Å
94I98.6Very high97Very high6 Ų651 Ų513%0.03129%0.291CS..EExtended strand (participates in β ladder)trans-106.5134.2163.3-59.1169.9000108.1T9 A10 Y73 L77 L80 F115 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.23Å; A10-I94 PolarHBondContact N-O 3.15Å; A10-I94 PolarHBondContact O-N 2.84Å; Y73-I94 HydrophobicContact CD1-CB 4.22Å; Y73-I94 HydrophobicContact CD1-CG2 3.99Å; Y73-I94 HydrophobicContact CE1-CB 4.47Å; Y73-I94 HydrophobicContact CE1-CG2 3.8Å; L77-I94 HydrophobicContact CB-CD1 4.3Å; L77-I94 HydrophobicContact CD2-CD1 3.84Å; L77-I94 HydrophobicContact CD2-CG1 3.7Å; L77-I94 HydrophobicContact CG-CD1 3.69Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L80-I94 HydrophobicContact CD1-CD1 3.3Å; L80-I94 HydrophobicContact CD1-CG1 3.44Å; L80-I94 VanDerWaalsContact CD1-CG1 3.44Å; L80-I94 HydrophobicContact CG-CD1 4.36Å; I94-F115 HydrophobicContact CG2-CD1 4.33Å; I94-A116 WeakPolarHBondContact CA-O 3.39Å; I94-Y117 HydrophobicContact CG1-CD2 3.68Å; I94-Y117 HydrophobicContact CG1-CE2 4.03Å
95Q98.8Very high96.8Very high83 Ų8353 Ų5339%0.38831%0.306SS..EExtended strand (participates in β ladder)trans-121.4146.7171.7-59.7176.5-85.600109.8Y8 T9 I93 F115 A116Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.38Å; T9-Q95 HydrophobicContact CG2-CG 4.27Å; I93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-F115 CarbonylContact O-C 3.55Å; Q95-F115 VanDerWaalsContact O-CA 3.26Å; Q95-F115 WeakPolarHBondContact O-CA 3.4Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 3.48Å
96R98.8Very high96.5Very high36 Ų3646.8 Ų46.814%0.13628%0.278CS..EExtended strand (participates in β ladder)trans-131.4136.7169.4-177.9-170.3-178.3-171.46.1109.2F7 Y8 Y73 Y98 D113 Q114 F115F7-R96 CarbonylContact C-O 3.59Å; F7-R96 WeakPolarHBondContact CA-O 3.2Å; Y8-R96 PolarHBondContact N-O 3.42Å; Y8-R96 PolarHBondContact O-N 3.15Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å; R96-Y98 HydrophobicContact CG-CD1 4.16Å; R96-D113 IonicContact CZ-OD1 3.58Å; R96-D113 IonicContact NE-OD1 3.77Å; R96-D113 PolarHBondContact NE-OD1 2.88Å; R96-D113 IonicContact NH2-OD1 3.95Å; R96-D113 PolarHBondContact NH2-OD1 3.41Å; R96-D113 IonicContact NH2-OD2 2.9Å; R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; R96-F115 HydrophobicContact CB-CD1 3.89Å; R96-F115 HydrophobicContact CB-CE1 3.81Å; R96-F115 HydrophobicContact CB-CG 4.41Å; R96-F115 HydrophobicContact CB-CZ 4.23Å; R96-F115 HydrophobicContact CG-CD1 4.11Å; R96-F115 HydrophobicContact CG-CD2 4.22Å; R96-F115 HydrophobicContact CG-CE1 3.78Å; R96-F115 HydrophobicContact CG-CE2 3.86Å; R96-F115 HydrophobicContact CG-CG 4.34Å; R96-F115 HydrophobicContact CG-CZ 3.65Å
97M98.8Very high96.5Very high15 Ų1552.2 Ų52.27%0.07430%0.296CS..EExtended strand (participates in β ladder)trans-119.5128.2164.7-175.4-74.7-68.400108R5 Y6 F7 H112 D113 Q114R5-M97 VanDerWaalsContact CD-SD 3.58Å; R5-M97 VanDerWaalsContact NH1-CE 3.28Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; Y6-M97 WeakPolarHBondContact O-CA 3.22Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CZ-CG 3.95Å; M97-H112 HydrophobicContact CE-CB 3.8Å; M97-H112 HydrophobicContact SD-CB 4.06Å; M97-D113 WeakPolarHBondContact O-CA 3.12Å; M97-Q114 HydrophobicContact CB-CG 3.97Å; M97-Q114 HydrophobicContact CE-CG 3.85Å; M97-Q114 PolarHBondContact N-O 2.98Å; M97-Q114 PolarHBondContact O-N 2.85Å
98Y98.8Very high96.6Very high21 Ų2151 Ų518%0.08228%0.284CS..EExtended strand (participates in β ladder)trans-146.2157.7173.575.1-83.4000111Y6 Y8 R96 H112 D113 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.92Å; Y6-Y98 HydrophobicContact CD2-CE2 3.92Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CG-CE1 4.15Å; Y6-Y98 HydrophobicContact CG-CE2 4.31Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.79Å; Y6-Y98 VanDerWaalsContact O-N 3.08Å; Y8-Y98 HydrophobicContact CD1-CE1 4.48Å; Y8-Y98 HydrophobicContact CD2-CE1 4.32Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.71Å; Y8-Y98 HydrophobicContact CE2-CE1 3.71Å; Y8-Y98 AromaticContact CZ-CE1 3.48Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; Y8-Y98 AromaticContact CZ-CZ 3.94Å; Y8-Y98 PolarHBondContact OH-OH 3.21Å; R96-Y98 HydrophobicContact CG-CD1 4.16Å; Y98-H112 CarbonylContact C-O 3.44Å; Y98-H112 WeakPolarHBondContact CA-O 3.31Å; Y98-H112 VanDerWaalsContact CB-O 3.3Å; Y98-H112 WeakPolarHBondContact CB-O 3.34Å; Y98-D113 VanDerWaalsContact CB-OD1 3.28Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.47Å; Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.7Very high96.9Very high0 Ų050.4 Ų50.40%028%0.284CS..EExtended strand (participates in β ladder)trans157-173.3-176.700000113.8M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.47Å; G99-H112 PolarHBondContact N-O 3.43Å; G99-H112 PolarHBondContact O-N 2.82Å; G99-L159 WeakPolarHBondContact O-CD2 3.1Å
100C98.8Very high97.2Very high0 Ų050.8 Ų50.80%027%0.267CS..EExtended strand (participates in β ladder)trans-134.2147.4-17651.90000111.2S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.42Å; M4-C100 PolarHBondContact N-O 3.49Å; M4-C100 PolarHBondContact O-N 3.42Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.51Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.06Å; C100-C163 WeakPolarHBondContact SG-CB 3.43Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å
101D98.6Very high97.5Very high28 Ų2850.1 Ų50.115%0.1526%0.259CS..EExtended strand (participates in β ladder)trans-110.3136.4171.9-51.9-28.8000108.8H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.26Å; S3-D101 VanDerWaalsContact CB-OD1 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.27Å; R5-D101 IonicContact CZ-OD1 3.55Å; R5-D101 IonicContact NE-OD1 3.07Å; R5-D101 PolarHBondContact NE-OD1 2.89Å; R5-D101 IonicContact NH2-OD1 3.71Å; R5-D101 PolarHBondContact NH2-OD1 3.26Å; R5-D101 IonicContact NH2-OD2 3.21Å; R5-D101 PolarHBondContact NH2-OD2 2.87Å; D101-L109 WeakPolarHBondContact O-CB 3.47Å; D101-L109 PolarHBondContact O-N 2.92Å; D101-R110 HydrophobicContact CB-CB 4.42Å; D101-R110 PolarHBondContact N-O 3.46Å; D101-R110 PolarHBondContact O-N 2.98Å; D101-H112 IonicContact OD1-CD2 3.39Å; D101-H112 IonicContact OD1-NE2 2.67Å; D101-H112 IonicContact OD2-CD2 3.58Å; D101-H112 IonicContact OD2-CE1 3.58Å; D101-H112 IonicContact OD2-NE2 2.75Å; D101-H112 PolarHBondContact OD2-NE2 2.87Å
102L98.3Very high97.5Very high4 Ų447.6 Ų47.62%0.02124%0.239CC..EExtended strand (participates in β ladder)trans-106.5136.1174.6-55.8-177.3000111.1S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.38Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.21Å; H2-L102 PolarHBondContact N-O 3.13Å; H2-L102 VanDerWaalsContact N-O 3.15Å; H2-L102 PolarHBondContact O-N 3.19Å; L102-R107 CarbonylContact C-O 3.56Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.4Å; L102-V164 HydrophobicContact CD1-CG1 4.48Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.8Å; L102-V164 HydrophobicContact CD2-CG2 3.88Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.71Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.25Å; L102-R168 HydrophobicContact CD1-CG 3.99Å
103G97.1Very high97.6Very high8 Ų846.9 Ų46.98%0.08224%0.236CC..  trans-67.6172.6168.900000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.46Å; G103-G106 WeakPolarHBondContact O-CA 3.28Å; G103-G106 PolarHBondContact O-N 2.83Å; G103-R107 PolarHBondContact N-O 3.07Å
104P93.8Very high97.6Very high124 Ų12448.5 Ų48.581%0.80524%0.243SC*.THydrogen-bonded Turntrans-59.3-24.9175.8-23.734.5000114G106P104-G106 PolarHBondContact O-N 3.23Å
105D93.5Very high97.6Very high108 Ų10849.7 Ų49.758%0.57825%0.247SC*.THydrogen-bonded Turntrans-80.82.5175.168.4-17000113.1G103 R107G103-D105 PolarHBondContact O-N 3.46Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 WeakPolarHBondContact OD1-CB 3.3Å; D105-R107 PolarHBondContact OD1-N 2.76Å; D105-R107 WeakPolarHBondContact OD2-CD 3.38Å; D105-R107 WeakPolarHBondContact OD2-CG 3.22Å
106G92.3Very high97.6Very high21 Ų2146.5 Ų46.522%0.21624%0.236CC..SBendtrans72.47.6-178.900000114.3G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.28Å; G103-G106 PolarHBondContact O-N 2.83Å; P104-G106 PolarHBondContact O-N 3.23Å; G106-R168 VanDerWaalsContact O-CZ 3.31Å; G106-R168 PolarHBondContact O-NE 3.4Å; G106-R168 VanDerWaalsContact O-NE 3.09Å; G106-R168 PolarHBondContact O-NH2 2.85Å
107R96.2Very high97.6Very high173 Ų17345.3 Ų45.365%0.65323%0.231SC*.SBendtrans-85.6156.4176-65.7-174.4128.399.9-0.3111.1L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.56Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.4Å; G103-R107 PolarHBondContact N-O 3.07Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 WeakPolarHBondContact OD1-CB 3.3Å; D105-R107 PolarHBondContact OD1-N 2.76Å; D105-R107 WeakPolarHBondContact OD2-CD 3.38Å; D105-R107 WeakPolarHBondContact OD2-CG 3.22Å; R107-L109 PolarHBondContact O-N 3.29Å; R107-L109 VanDerWaalsContact O-N 3.15Å
108L98Very high97.6Very high54 Ų5447.7 Ų47.728%0.28324%0.244SC..EExtended strand (participates in β ladder)trans-57.7120173.4-177.570.1000109.3C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.26Å; L108-L129 HydrophobicContact CD2-CD1 4.3Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.72Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 4.08Å
109L97.9Very high97.5Very high123 Ų12349.5 Ų49.564%0.64427%0.269SS*.EExtended strand (participates in β ladder)trans-92.4-43.6171.717962.7000110.4D101 R107D101-L109 WeakPolarHBondContact O-CB 3.47Å; D101-L109 PolarHBondContact O-N 2.92Å; R107-L109 PolarHBondContact O-N 3.29Å; R107-L109 VanDerWaalsContact O-N 3.15Å
110R97.8Very high97.5Very high96 Ų9657 Ų5736%0.36230%0.302SS..EExtended strand (participates in β ladder)trans-156.4138.9-177.4-173.3173180125.25.9111.7C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.51Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; D101-R110 HydrophobicContact CB-CB 4.42Å; D101-R110 PolarHBondContact N-O 3.46Å; D101-R110 PolarHBondContact O-N 2.98Å; L108-R110 WeakPolarHBondContact CD1-O 3.26Å; R110-H112 WeakPolarHBondContact CD-CE1 3.42Å; R110-H112 PolarHBondContact NE-CE1 2.87Å; R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 VanDerWaalsContact CZ-CG 3.44Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 3.04Å; R110-E127 IonicContact NH1-OE2 3.55Å; R110-E127 IonicContact NH2-OE1 3.45Å; R110-E127 PolarHBondContact NH2-OE1 2.65Å
111G98.5Very high97.5Very high6 Ų663.4 Ų63.46%0.06234%0.336CS..EExtended strand (participates in β ladder)trans-102.2150166.600000111.3
112H98.6Very high97.5Very high22 Ų2262.5 Ų62.510%0.10233%0.331CS..EExtended strand (participates in β ladder)trans-132.6138.5-179.1-57-94.9000110.3R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 2.8Å; R5-H112 PolarHBondContact NH2-CE1 3.21Å; R5-H112 PolarHBondContact NH2-NE2 3.03Å; M97-H112 HydrophobicContact CE-CB 3.8Å; M97-H112 HydrophobicContact SD-CB 4.06Å; Y98-H112 CarbonylContact C-O 3.44Å; Y98-H112 WeakPolarHBondContact CA-O 3.31Å; Y98-H112 VanDerWaalsContact CB-O 3.3Å; Y98-H112 WeakPolarHBondContact CB-O 3.34Å; G99-H112 PolarHBondContact N-O 3.43Å; G99-H112 PolarHBondContact O-N 2.82Å; D101-H112 IonicContact OD1-CD2 3.39Å; D101-H112 IonicContact OD1-NE2 2.67Å; D101-H112 IonicContact OD2-CD2 3.58Å; D101-H112 IonicContact OD2-CE1 3.58Å; D101-H112 IonicContact OD2-NE2 2.75Å; D101-H112 PolarHBondContact OD2-NE2 2.87Å; R110-H112 WeakPolarHBondContact CD-CE1 3.42Å; R110-H112 PolarHBondContact NE-CE1 2.87Å
113D98.8Very high97.6Very high3 Ų362.5 Ų62.52%0.01633%0.331CS..EExtended strand (participates in β ladder)trans-155.2109.7165.1-172.967.2000108.7R96 M97 Y98 F115 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.58Å; R96-D113 IonicContact NE-OD1 3.77Å; R96-D113 PolarHBondContact NE-OD1 2.88Å; R96-D113 IonicContact NH2-OD1 3.95Å; R96-D113 PolarHBondContact NH2-OD1 3.41Å; R96-D113 IonicContact NH2-OD2 2.9Å; M97-D113 WeakPolarHBondContact O-CA 3.12Å; Y98-D113 VanDerWaalsContact CB-OD1 3.28Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.47Å; D113-F115 WeakPolarHBondContact OD2-CE2 3.48Å; D113-A124 WeakPolarHBondContact O-CA 3.38Å; D113-L125 HydrophobicContact CB-CB 3.89Å; D113-L125 HydrophobicContact CB-CD2 4.13Å; D113-L125 PolarHBondContact O-N 3.31Å; D113-L155 HydrophobicContact CB-CD1 4.25Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.04Å
114Q98.7Very high97.6Very high88 Ų8863.6 Ų63.641%0.41134%0.339SS..EExtended strand (participates in β ladder)trans-140.6143.6-176.568.7-1682300111.5R96 M97 A124R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; M97-Q114 HydrophobicContact CB-CG 3.97Å; M97-Q114 HydrophobicContact CE-CG 3.85Å; M97-Q114 PolarHBondContact N-O 2.98Å; M97-Q114 PolarHBondContact O-N 2.85Å; Q114-A124 HydrophobicContact CB-CB 3.91Å
115F98.8Very high97.9Very high30 Ų3058.4 Ų58.413%0.13230%0.304CS..EExtended strand (participates in β ladder)trans-120.5143.9-179.5-69.5-104.5000110.7Y73 I94 Q95 R96 D113 Y122 I123 W146Y73-F115 HydrophobicContact CE1-CE1 4.41Å; Y73-F115 WeakPolarHBondContact OH-CE1 3.38Å; I94-F115 HydrophobicContact CG2-CD1 4.33Å; Q95-F115 CarbonylContact O-C 3.55Å; Q95-F115 VanDerWaalsContact O-CA 3.26Å; Q95-F115 WeakPolarHBondContact O-CA 3.4Å; R96-F115 HydrophobicContact CB-CD1 3.89Å; R96-F115 HydrophobicContact CB-CE1 3.81Å; R96-F115 HydrophobicContact CB-CG 4.41Å; R96-F115 HydrophobicContact CB-CZ 4.23Å; R96-F115 HydrophobicContact CG-CD1 4.11Å; R96-F115 HydrophobicContact CG-CD2 4.22Å; R96-F115 HydrophobicContact CG-CE1 3.78Å; R96-F115 HydrophobicContact CG-CE2 3.86Å; R96-F115 HydrophobicContact CG-CG 4.34Å; R96-F115 HydrophobicContact CG-CZ 3.65Å; D113-F115 WeakPolarHBondContact OD2-CE2 3.48Å; F115-Y122 HydrophobicContact CB-CD1 4.33Å; F115-Y122 WeakPolarHBondContact O-CB 3.46Å; F115-Y122 PolarHBondContact O-N 3.49Å; F115-I123 HydrophobicContact CB-CG2 4.13Å; F115-I123 HydrophobicContact CD2-CG2 4.12Å; F115-I123 HydrophobicContact CG-CG2 4.39Å; F115-I123 PolarHBondContact N-O 2.96Å; F115-I123 PolarHBondContact O-N 2.91Å; F115-W146 AromaticContact CD2-CH2 3.88Å; F115-W146 HydrophobicContact CD2-CH2 3.88Å; F115-W146 HydrophobicContact CD2-CZ3 4.31Å; F115-W146 AromaticContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CH2 3.44Å; F115-W146 VanDerWaalsContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CZ3 4.03Å; F115-W146 AromaticContact CZ-CH2 3.77Å; F115-W146 HydrophobicContact CZ-CH2 3.77Å; F115-W146 HydrophobicContact CZ-CZ2 4.46Å
116A98.9Very high98.1Very high17 Ų1755.3 Ų55.314%0.1429%0.288CS..EExtended strand (participates in β ladder)trans-125.9148.6170.900000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.39Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 3.48Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.28Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.49Å
117Y98.8Very high98.4Very high11 Ų1160.7 Ų60.74%0.04331%0.307CS..EExtended strand (participates in β ladder)trans-127.4126.8174.4-172.8-124.5000110L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.38Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.23Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.51Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.88Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.63Å; Y84-Y117 HydrophobicContact CD2-CD1 3.63Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.41Å; Y84-Y117 HydrophobicContact CE2-CD1 3.41Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.41Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.27Å; Q86-Y117 PolarHBondContact OE1-OH 2.91Å; H92-Y117 HydrophobicContact CB-CE2 3.85Å; H92-Y117 WeakPolarHBondContact CB-OH 3.3Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 PolarHBondContact ND1-OH 2.67Å; I93-Y117 WeakPolarHBondContact O-CA 3.19Å; I93-Y117 VanDerWaalsContact O-CD2 3.26Å; I93-Y117 WeakPolarHBondContact O-CD2 3.47Å; I94-Y117 HydrophobicContact CG1-CD2 3.68Å; I94-Y117 HydrophobicContact CG1-CE2 4.03Å; Y117-G119 PolarHBondContact O-N 3.5Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.29Å; Y117-K120 PolarHBondContact O-N 3.01Å
118D98.3Very high98.5Very high65 Ų6556.3 Ų56.335%0.34830%0.297SS..THydrogen-bonded Turntrans4939.8-175.4-65.3-20.4000113.3H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.01Å; H92-D118 IonicContact CG-OD1 2.88Å; H92-D118 IonicContact CG-OD2 3.04Å; H92-D118 IonicContact ND1-OD1 3.38Å; H92-D118 IonicContact ND1-OD2 3.86Å; H92-D118 PolarHBondContact ND1-OD2 3.43Å; I93-D118 PolarHBondContact N-OD1 2.98Å; I93-D118 PolarHBondContact O-N 3.33Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.25Å
119G97.8Very high98.5Very high59 Ų5954.3 Ų54.361%0.60829%0.286SS*.THydrogen-bonded Turntrans79.16.7176.900000115.4Y117Y117-G119 PolarHBondContact O-N 3.5Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.6Very high98.5Very high158 Ų15851.8 Ų51.869%0.68728%0.279SS*.EExtended strand (participates in β ladder)trans-114.2148.8176.1-63.2-179-179.3178.60110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.28Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.49Å; Y117-K120 PolarHBondContact N-O 3.29Å; Y117-K120 PolarHBondContact O-N 3.01Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.25Å; K120-Y122 PolarHBondContact O-N 3.32Å
121D98.8Very high98.5Very high133 Ų13349 Ų4971%0.71127%0.274SS*.EExtended strand (participates in β ladder)trans-54.6137.8174.5-66.5-14.8000110.6A135D121-A135 HydrophobicContact CB-CB 4.29Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.5Very high10 Ų1049.2 Ų49.24%0.03927%0.273CS..EExtended strand (participates in β ladder)trans-116.2-65.3179-179.3-109.3000110.5L80 Y84 F115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.21Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-OH 3.29Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.13Å; F115-Y122 HydrophobicContact CB-CD1 4.33Å; F115-Y122 WeakPolarHBondContact O-CB 3.46Å; F115-Y122 PolarHBondContact O-N 3.49Å; K120-Y122 PolarHBondContact O-N 3.32Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 2.61Å; Y122-A138 HydrophobicContact CE2-CB 4.44Å; Y122-A138 PolarHBondContact OH-O 2.88Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.41Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.5Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.16Å
123I98.9Very high98.5Very high4 Ų451.9 Ų51.92%0.02129%0.291CS..EExtended strand (participates in β ladder)trans-149.6142.3178-162.9172.9000110.3F115 W132 T133 T142 Q143 W146F115-I123 HydrophobicContact CB-CG2 4.13Å; F115-I123 HydrophobicContact CD2-CG2 4.12Å; F115-I123 HydrophobicContact CG-CG2 4.39Å; F115-I123 PolarHBondContact N-O 2.96Å; F115-I123 PolarHBondContact O-N 2.91Å; I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T133 WeakPolarHBondContact CG1-O 3.39Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; I123-Q143 HydrophobicContact CD1-CB 3.85Å; I123-W146 HydrophobicContact CD1-CE3 4.21Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.79Å
124A98.9Very high98.5Very high30 Ų3052.9 Ų52.925%0.24830%0.299CS..EExtended strand (participates in β ladder)trans-134.6141178.200000111.7D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.38Å; Q114-A124 HydrophobicContact CB-CB 3.91Å; A124-W132 CarbonylContact O-C 3.51Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; A124-T133 PolarHBondContact N-O 2.73Å; A124-T133 PolarHBondContact O-N 2.94Å
125L98.9Very high98.5Very high15 Ų1551.5 Ų51.58%0.07930%0.303CS..EExtended strand (participates in β ladder)trans-71.9129.2169.1-175.968.2000108.8D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.89Å; D113-L125 HydrophobicContact CB-CD2 4.13Å; D113-L125 PolarHBondContact O-N 3.31Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.14Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.32Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.94Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; L125-A152 HydrophobicContact CD1-CB 3.95Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L155 HydrophobicContact CD2-CD1 4.4Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å
126N98.8Very high98.5Very high44 Ų4452.6 Ų52.624%0.23531%0.31CS..  trans-73.9163.9179.3-66.7-27.2000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.97Å; N126-S131 WeakPolarHBondContact CB-O 3.38Å; N126-S131 WeakPolarHBondContact CB-OG 3.17Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-OG 2.93Å; N126-W132 PolarHBondContact ND2-N 3.37Å; N126-T133 PolarHBondContact ND2-OG1 3.15Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.01Å
127E97.8Very high98.5Very high134 Ų13457 Ų5763%0.62634%0.335SS*.THydrogen-bonded Turntrans-60.4-23-178.3-68.1179.6-157.700113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 VanDerWaalsContact CZ-CG 3.44Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 3.04Å; R110-E127 IonicContact NH1-OE2 3.55Å; R110-E127 IonicContact NH2-OE1 3.45Å; R110-E127 PolarHBondContact NH2-OE1 2.65Å; E127-L129 PolarHBondContact O-N 3.35Å
128D97.9Very high98.4Very high81 Ų8156.7 Ų56.743%0.43334%0.335SS..THydrogen-bonded Turntrans-71.1-7.3174.667.222.3000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 2.85Å; D128-S130 VanDerWaalsContact O-N 3.15Å; D128-S130 WeakPolarHBondContact OD1-CA 3.33Å; D128-S130 PolarHBondContact OD1-N 3.29Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.82Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 2.63Å; D128-S131 PolarHBondContact OD1-OG 2.87Å; D128-S131 WeakPolarHBondContact OD2-CB 3.34Å; D128-S131 PolarHBondContact OD2-OG 2.84Å
129L98.3Very high98.5Very high11 Ų1153.6 Ų53.66%0.05832%0.319CS..SBendtrans53.129.6-176.9-51.9-177.3000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.3Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 2.97Å; E127-L129 PolarHBondContact O-N 3.35Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.29Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 4.3Å
130S98Very high98.5Very high70 Ų7054.3 Ų54.349%0.4931%0.306SS..SBendtrans-139.6-24.9-174.869.70000113.5D128D128-S130 PolarHBondContact O-N 2.85Å; D128-S130 VanDerWaalsContact O-N 3.15Å; D128-S130 WeakPolarHBondContact OD1-CA 3.33Å; D128-S130 PolarHBondContact OD1-N 3.29Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.82Å
131S98.3Very high98.5Very high38 Ų3849.7 Ų49.727%0.26629%0.288SS..  trans-121.6164.8-178.470.20000112.4N126 D128N126-S131 WeakPolarHBondContact CB-O 3.38Å; N126-S131 WeakPolarHBondContact CB-OG 3.17Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-OG 2.93Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 2.63Å; D128-S131 PolarHBondContact OD1-OG 2.87Å; D128-S131 WeakPolarHBondContact OD2-CB 3.34Å; D128-S131 PolarHBondContact OD2-OG 2.84Å
132W98.8Very high98.5Very high10 Ų1044 Ų444%0.03826%0.259CS..EExtended strand (participates in β ladder)trans-123.1145.6-174.8-60.792.6000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; A124-W132 CarbonylContact O-C 3.51Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.14Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.32Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.94Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; N126-W132 PolarHBondContact ND2-N 3.37Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.78Å; W132-W146 AromaticContact CD2-CE3 4Å; W132-W146 HydrophobicContact CD2-CE3 4Å; W132-W146 AromaticContact CE2-CE3 3.79Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CH2-CD2 4.46Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CZ3 4.01Å; W132-W146 AromaticContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CE3 3.55Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.26Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.83Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å
133T98.8Very high98.5Very high79 Ų7945.5 Ų45.549%0.48527%0.266SS..EExtended strand (participates in β ladder)trans-107.9115.1165.7-65.40000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T133 WeakPolarHBondContact CG1-O 3.39Å; A124-T133 PolarHBondContact N-O 2.73Å; A124-T133 PolarHBondContact O-N 2.94Å; N126-T133 PolarHBondContact ND2-OG1 3.15Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.01Å
134A98.8Very high98.5Very high23 Ų2352.9 Ų52.919%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-94.1132.6174.700000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.42Å
135A98.6Very high98.4Very high59 Ų5956.7 Ų56.749%0.48831%0.305SS..SBendtrans-76.2-30.8-175.900000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.29Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 2.61Å
136D98.4Very high98.4Very high53 Ų5358.8 Ų58.828%0.28331%0.312SS..SBendtrans-150.3-176.4-178.666.125.9000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.45Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.97Å; Y84-D136 PolarHBondContact OH-OD2 3.38Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.04Å; D136-A138 WeakPolarHBondContact OD1-CA 2.97Å; D136-A138 WeakPolarHBondContact OD1-CB 3.23Å; D136-A138 PolarHBondContact OD1-N 3.19Å; D136-A139 PolarHBondContact O-N 3.31Å; D136-A139 PolarHBondContact OD1-N 2.88Å; D136-Q140 WeakPolarHBondContact O-CG 3.42Å; D136-Q140 PolarHBondContact O-N 2.82Å
137T98.2Very high98.4Very high109 Ų10961.1 Ų61.167%0.66932%0.321SS*.Hα-helixtrans-66.4-28.3-17951.10000113.5
138A98Very high98.5Very high5 Ų558.9 Ų58.94%0.04133%0.325CS..Hα-helixtrans-70.8-44.217400000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.21Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.44Å; Y122-A138 PolarHBondContact OH-O 2.88Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.04Å; D136-A138 WeakPolarHBondContact OD1-CA 2.97Å; D136-A138 WeakPolarHBondContact OD1-CB 3.23Å; D136-A138 PolarHBondContact OD1-N 3.19Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.19Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.38Å; A138-I141 PolarHBondContact O-N 3.45Å
139A98.6Very high98.5Very high0 Ų057.9 Ų57.90%033%0.328CS..Hα-helixtrans-61.1-33.3174.700000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.41Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.5Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.31Å; D136-A139 PolarHBondContact OD1-N 2.88Å; A139-I141 PolarHBondContact O-N 3.03Å; A139-T142 WeakPolarHBondContact O-CB 3.38Å; A139-T142 PolarHBondContact O-N 3.18Å; A139-Q143 PolarHBondContact O-N 3.41Å
140Q98.8Very high98.5Very high74 Ų7464.9 Ų64.935%0.34635%0.354SS..Hα-helixtrans-61.2-27.3173.4-72.6174.36.900113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.42Å; D136-Q140 PolarHBondContact O-N 2.82Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.19Å; Q140-R144 WeakPolarHBondContact O-CG 3.39Å; Q140-R144 PolarHBondContact O-N 3.45Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.4Very high98.5Very high61 Ų6162.9 Ų62.931%0.31334%0.339SS..Hα-helixtrans-65.5-44.7173.6-57.9170.7000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.22Å; Y83-I141 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.2Å; Y83-I141 HydrophobicContact CE2-CB 4.2Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.38Å; A138-I141 PolarHBondContact O-N 3.45Å; A139-I141 PolarHBondContact O-N 3.03Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 2.83Å
142T98.4Very high98.5Very high15 Ų1561.5 Ų61.59%0.09233%0.329CS..Hα-helixtrans-64.5-46.1175-68.30000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.16Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; A139-T142 WeakPolarHBondContact O-CB 3.38Å; A139-T142 PolarHBondContact O-N 3.18Å; T142-R144 PolarHBondContact O-N 3.24Å; T142-K145 WeakPolarHBondContact O-CB 3.26Å; T142-K145 PolarHBondContact O-N 3.31Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 VanDerWaalsContact CG2-CE2 3.47Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.21Å; T142-W146 HydrophobicContact CG2-CZ2 3.79Å; T142-W146 HydrophobicContact CG2-CZ3 4.36Å; T142-W146 PolarHBondContact O-N 3.11Å
143Q98.8Very high98.5Very high40 Ų4066.2 Ų66.219%0.18735%0.352CS..Hα-helixtrans-51.5-53.8179177.4173.314.600111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.85Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.78Å; A134-Q143 HydrophobicContact CB-CB 4.42Å; A139-Q143 PolarHBondContact O-N 3.41Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.78Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-W146 VanDerWaalsContact O-N 3.09Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CB 3.26Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 2.9Å
144R98.7Very high98.4Very high159 Ų15968.8 Ų68.860%0.636%0.359SS*.Hα-helixtrans-59.3-38.6-179.2-68.5171.8-167.4156.57.7112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.39Å; Q140-R144 PolarHBondContact O-N 3.45Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.24Å; R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 2.89Å
145K98.2Very high98.4Very high111 Ų11168.8 Ų68.848%0.48336%0.355SS..Hα-helixtrans-66.5-42.6176.5-71.4177.2177.8-177.50111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.3Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 2.83Å; T142-K145 WeakPolarHBondContact O-CB 3.26Å; T142-K145 PolarHBondContact O-N 3.31Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.78Å; K145-A148 PolarHBondContact O-N 2.77Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.31Å; K145-A149 PolarHBondContact O-N 3.41Å
146W98.5Very high98.4Very high59 Ų5971.1 Ų71.122%0.22335%0.351CS..Hα-helixtrans-71.7-36.5-178.4-76.39.1000112.7F115 I123 W132 T142 Q143 A149 R150 V151F115-W146 AromaticContact CD2-CH2 3.88Å; F115-W146 HydrophobicContact CD2-CH2 3.88Å; F115-W146 HydrophobicContact CD2-CZ3 4.31Å; F115-W146 AromaticContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CH2 3.44Å; F115-W146 VanDerWaalsContact CE2-CH2 3.44Å; F115-W146 HydrophobicContact CE2-CZ3 4.03Å; F115-W146 AromaticContact CZ-CH2 3.77Å; F115-W146 HydrophobicContact CZ-CH2 3.77Å; F115-W146 HydrophobicContact CZ-CZ2 4.46Å; I123-W146 HydrophobicContact CD1-CE3 4.21Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.79Å; W132-W146 AromaticContact CD2-CE3 4Å; W132-W146 HydrophobicContact CD2-CE3 4Å; W132-W146 AromaticContact CE2-CE3 3.79Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CH2-CD2 4.46Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CZ3 4.01Å; W132-W146 AromaticContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CE3 3.55Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 VanDerWaalsContact CG2-CE2 3.47Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.21Å; T142-W146 HydrophobicContact CG2-CZ2 3.79Å; T142-W146 HydrophobicContact CG2-CZ3 4.36Å; T142-W146 PolarHBondContact O-N 3.11Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-W146 VanDerWaalsContact O-N 3.09Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.35Å; W146-R150 PolarHBondContact O-N 3.33Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.27Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.37Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.32Å
147E98.6Very high98.4Very high93 Ų9371.7 Ų71.744%0.43536%0.364SS..Hα-helixtrans-63.5-48.3171.4-72.3169.2173.300110.8Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CB 3.26Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 2.9Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.12Å; E147-R150 PolarHBondContact O-N 3.49Å; E147-R150 VanDerWaalsContact O-N 3.07Å
148A98.6Very high98.4Very high86 Ų8669.2 Ų69.271%0.71134%0.342SS*.Hα-helixtrans-60.8-35.517700000112.9R144 K145R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 2.89Å; K145-A148 PolarHBondContact O-N 2.77Å
149A98.3Very high98.4Very high60 Ų6069.1 Ų69.150%0.49634%0.341SS..THydrogen-bonded Turntrans-89.43.9177.800000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.31Å; K145-A149 PolarHBondContact O-N 3.41Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.35Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.12Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 2.85Å
150R98.2Very high98.4Very high158 Ų15873.4 Ų73.460%0.59636%0.361SS*.THydrogen-bonded Turntrans51.440.7-179-61.9174173.8-124.77.1113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.33Å; E147-R150 PolarHBondContact O-N 3.49Å; E147-R150 VanDerWaalsContact O-N 3.07Å; R150-A152 PolarHBondContact O-N 3.28Å; R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 2.85Å; R150-E153 IonicContact NE-OE1 3.71Å; R150-E153 IonicContact NH1-OE1 3.85Å; R150-E153 PolarHBondContact NH1-OE1 3.28Å; R150-E153 IonicContact NH1-OE2 2.8Å; R150-E153 PolarHBondContact O-N 3.34Å
151V98.5Very high98.4Very high29 Ų2970.9 Ų70.918%0.17635%0.354CS..Hα-helixtrans-62.2-34.1-177176.40000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.27Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.37Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.32Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 2.85Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.91Å; V151-Q154 PolarHBondContact O-N 3.41Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.39Å; V151-L155 PolarHBondContact O-N 3.08Å; V151-L155 VanDerWaalsContact O-N 3.11Å
152A98.6Very high98.4Very high8 Ų871.2 Ų71.27%0.06636%0.356CS..Hα-helixtrans-59.6-37.9177.800000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.95Å; W132-A152 HydrophobicContact CZ2-CB 4.26Å; R150-A152 PolarHBondContact O-N 3.28Å; A152-Q154 VanDerWaalsContact C-N 3.32Å; A152-Q154 PolarHBondContact O-N 3.16Å; A152-L155 PolarHBondContact O-N 3.49Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 3.21Å
153E98.3Very high98.4Very high110 Ų11070.5 Ų70.551%0.51435%0.352SS..Hα-helixtrans-63.3-39.2178.3-62.6177.4-16300111.6R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 2.85Å; R150-E153 IonicContact NE-OE1 3.71Å; R150-E153 IonicContact NH1-OE1 3.85Å; R150-E153 PolarHBondContact NH1-OE1 3.28Å; R150-E153 IonicContact NH1-OE2 2.8Å; R150-E153 PolarHBondContact O-N 3.34Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.91Å; E153-A157 PolarHBondContact O-N 3.16Å
154Q97.7Very high98.4Very high133 Ų13369 Ų6962%0.62135%0.346SS*.Hα-helixtrans-68.1-42.4177.8-60.1176.142.200111.6V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.41Å; A152-Q154 VanDerWaalsContact C-N 3.32Å; A152-Q154 PolarHBondContact O-N 3.16Å; Q154-A157 PolarHBondContact O-N 3.06Å; Q154-Y158 PolarHBondContact O-N 3.31Å
155L98.3Very high98.4Very high23 Ų2367 Ų6712%0.1234%0.343CS..Hα-helixtrans-67.3-42177.2-70171.8000111.4D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.25Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.04Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L155 HydrophobicContact CD2-CD1 4.4Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.83Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.39Å; V151-L155 PolarHBondContact O-N 3.08Å; V151-L155 VanDerWaalsContact O-N 3.11Å; A152-L155 PolarHBondContact O-N 3.49Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.28Å; L155-Y158 WeakPolarHBondContact O-CB 3.39Å; L155-Y158 PolarHBondContact O-N 2.94Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.48Å; L155-L159 PolarHBondContact O-N 3.29Å
156R98.4Very high98.4Very high108 Ų10864.6 Ų64.641%0.40833%0.331SS..Hα-helixtrans-56.9-47.7174.1-178.1178.9174.8169.58.5111.5L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.29Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 3.21Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.14Å; R156-L159 PolarHBondContact O-N 3.41Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 WeakPolarHBondContact CG-OE2 3.41Å; R156-E160 IonicContact CZ-OE1 3.59Å; R156-E160 IonicContact CZ-OE2 3.97Å; R156-E160 VanDerWaalsContact NE-CD 3.25Å; R156-E160 IonicContact NE-OE1 3.73Å; R156-E160 PolarHBondContact NE-OE1 2.89Å; R156-E160 IonicContact NE-OE2 3.16Å; R156-E160 PolarHBondContact NE-OE2 3.25Å; R156-E160 IonicContact NH2-OE1 3.94Å; R156-E160 PolarHBondContact NH2-OE1 3.03Å; R156-E160 IonicContact NH2-OE2 3.59Å; R156-E160 WeakPolarHBondContact O-CB 3.24Å; R156-E160 PolarHBondContact O-N 3.05Å
157A98.6Very high98.4Very high65 Ų6561.8 Ų61.854%0.53732%0.32SS..Hα-helixtrans-58.5-38.9177.400000112.6E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.16Å; Q154-A157 PolarHBondContact O-N 3.06Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.28Å; A157-G161 PolarHBondContact O-N 3.01Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.4Very high98.3Very high57 Ų5763.2 Ų63.222%0.22432%0.322CS..Iπ-helixtrans-67.6-47.9173.3169.6-98.6000112.5Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 3.31Å; L155-Y158 WeakPolarHBondContact O-CB 3.39Å; L155-Y158 PolarHBondContact O-N 2.94Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.51Å; Y158-G161 PolarHBondContact O-N 3.13Å; Y158-L162 HydrophobicContact CD2-CB 3.86Å; Y158-L162 HydrophobicContact CD2-CD1 4.38Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 2.9Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 HydrophobicContact CE2-CB 4.47Å; Y158-C163 WeakPolarHBondContact O-CB 3.37Å; Y158-C163 PolarHBondContact O-N 2.88Å
159L98.6Very high98.3Very high2 Ų264.6 Ų64.61%0.0131%0.309CS..Iπ-helixtrans-68.6-37.6-174.1-70.7169.6000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.1Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.48Å; L155-L159 PolarHBondContact O-N 3.29Å; R156-L159 PolarHBondContact O-N 3.41Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.34Å
160E98.3Very high98.2Very high91 Ų9161.8 Ų61.843%0.42529%0.285SS..Iπ-helixtrans-81.6-24.3176.7-68.2179159.500113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.72Å; L129-E160 HydrophobicContact CD1-CG 4.3Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 WeakPolarHBondContact CG-OE2 3.41Å; R156-E160 IonicContact CZ-OE1 3.59Å; R156-E160 IonicContact CZ-OE2 3.97Å; R156-E160 VanDerWaalsContact NE-CD 3.25Å; R156-E160 IonicContact NE-OE1 3.73Å; R156-E160 PolarHBondContact NE-OE1 2.89Å; R156-E160 IonicContact NE-OE2 3.16Å; R156-E160 PolarHBondContact NE-OE2 3.25Å; R156-E160 IonicContact NH2-OE1 3.94Å; R156-E160 PolarHBondContact NH2-OE1 3.03Å; R156-E160 IonicContact NH2-OE2 3.59Å; R156-E160 WeakPolarHBondContact O-CB 3.24Å; R156-E160 PolarHBondContact O-N 3.05Å
161G98.3Very high98.2Very high20 Ų2054.9 Ų54.921%0.20626%0.26CS..Iπ-helixtrans-107.2-97.1-178.300000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.01Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.51Å; Y158-G161 PolarHBondContact O-N 3.13Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact O-N 3.13Å; G161-V164 WeakPolarHBondContact O-CB 3.21Å; G161-V164 PolarHBondContact O-N 3.09Å; G161-E165 PolarHBondContact O-N 3.27Å
162L98.1Very high98.1Very high68 Ų6859.3 Ų59.336%0.35628%0.279SS..Iπ-helixtrans-54.7-37.2-169.8-71176.5000113.7Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.86Å; Y158-L162 HydrophobicContact CD2-CD1 4.38Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 2.9Å; L162-E165 PolarHBondContact O-N 3.23Å; L162-W166 WeakPolarHBondContact O-CB 3.17Å; L162-W166 PolarHBondContact O-N 3.17Å
163C98.5Very high97.9Very high0 Ų060.6 Ų60.60%029%0.285CS..Hα-helixtrans-61-47.3178.1-1690000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.06Å; C100-C163 WeakPolarHBondContact SG-CB 3.43Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.86Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 HydrophobicContact CE2-CB 4.47Å; Y158-C163 WeakPolarHBondContact O-CB 3.37Å; Y158-C163 PolarHBondContact O-N 2.88Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact O-N 3.13Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 2.97Å
164V98.5Very high97.8Very high8 Ų855.5 Ų55.55%0.04826%0.261CS..Hα-helixtrans-64.5-44.8178.4177.10000110.9L102 L108 L159 G161 R168L102-V164 HydrophobicContact CD1-CG1 4.48Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.8Å; L102-V164 HydrophobicContact CD2-CG2 3.88Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 4.08Å; L159-V164 WeakPolarHBondContact O-CG2 3.34Å; G161-V164 WeakPolarHBondContact O-CB 3.21Å; G161-V164 PolarHBondContact O-N 3.09Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 2.92Å
165E98.3Very high97.6Very high117 Ų11754.2 Ų54.255%0.54725%0.254SS..Hα-helixtrans-60.5-49179.7-70.1174.4-17600112G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.27Å; L162-E165 PolarHBondContact O-N 3.23Å; E165-R168 PolarHBondContact O-N 3.12Å; E165-R169 PolarHBondContact O-N 3.19Å
166W98.2Very high97.2Very high61 Ų6160.7 Ų60.723%0.23128%0.283CS..Hα-helixtrans-67.9-41.3179.9-82108.7000112.4M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CZ3 3.9Å; L162-W166 WeakPolarHBondContact O-CB 3.17Å; L162-W166 PolarHBondContact O-N 3.17Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.29Å; W166-R169 PolarHBondContact O-N 3.1Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.45Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.26Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.34Å
167L98.4Very high96.7Very high0 Ų059.4 Ų59.40%029%0.287CS..Hα-helixtrans-60.3-43.5176.1175.550.3000111.3H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.4Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.96Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.37Å; M4-L167 HydrophobicContact SD-CB 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.71Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 2.97Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 2.72Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.29Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.36Å; L167-L171 PolarHBondContact O-N 3.24Å
168R97.6Very high96.2Very high124 Ų12457.1 Ų57.147%0.46827%0.266SS..Hα-helixtrans-60.7-43.4174.3-72.3174.6-177.4165.7-0.1112.3L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.99Å; G106-R168 VanDerWaalsContact O-CZ 3.31Å; G106-R168 PolarHBondContact O-NE 3.4Å; G106-R168 VanDerWaalsContact O-NE 3.09Å; G106-R168 PolarHBondContact O-NH2 2.85Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 2.92Å; E165-R168 PolarHBondContact O-N 3.12Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.29Å; R168-L171 PolarHBondContact O-N 3.19Å; R168-E172 PolarHBondContact O-N 3Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R97.4Very high95.6Very high114 Ų11458.4 Ų58.443%0.4327%0.274SS..Hα-helixtrans-61-45.9176.5178.1174.4172.293.3-4.6111.6E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.68Å; E54-R169 IonicContact OE1-NE 3.51Å; E54-R169 PolarHBondContact OE1-NE 3.45Å; E54-R169 IonicContact OE1-NH2 3.65Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 IonicContact OE2-CZ 2.8Å; E54-R169 IonicContact OE2-NE 2.94Å; E54-R169 PolarHBondContact OE2-NE 3.17Å; E54-R169 IonicContact OE2-NH2 2.63Å; E54-R169 PolarHBondContact OE2-NH2 3.06Å; E165-R169 PolarHBondContact O-N 3.19Å; W166-R169 PolarHBondContact O-N 3.1Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.97Å; R169-E172 PolarHBondContact O-N 2.92Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-OD1 2.82Å; R169-N173 VanDerWaalsContact O-OD1 3.14Å
170Y97.6Very high94.5Very high2 Ų267.3 Ų67.31%0.00831%0.308CS..Hα-helixtrans-66.3-36.9179.2-60.8-28.4000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å; V27-Y170 HydrophobicContact CG2-CD2 3.84Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; F32-Y170 HydrophobicContact CE2-CD2 4.23Å; F32-Y170 AromaticContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CE2-CE2 3.65Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.25Å; F32-Y170 AromaticContact CZ-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CE2 3.75Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.14Å; W50-Y170 AromaticContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; I51-Y170 HydrophobicContact CD1-CD1 3.81Å; I51-Y170 HydrophobicContact CD1-CE1 3.35Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 2.92Å; W166-Y170 HydrophobicContact CB-CE2 3.95Å; W166-Y170 HydrophobicContact CD2-CE1 4.45Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.26Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.34Å; L167-Y170 PolarHBondContact O-N 2.72Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.19Å; Y170-N173 PolarHBondContact O-N 3.34Å; Y170-G174 PolarHBondContact O-N 2.95Å
171L96.9Very high92.4Very high12 Ų1271.4 Ų71.46%0.06336%0.357CS..Hα-helixtrans-64.4-35.2174.1-73.6169.5000112.6H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.4Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.29Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.36Å; L167-L171 PolarHBondContact O-N 3.24Å; R168-L171 PolarHBondContact O-N 3.19Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.97Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 WeakPolarHBondContact O-CB 3.43Å; L171-K175 PolarHBondContact O-N 3.43Å; L171-L178 HydrophobicContact CD2-CB 4.29Å; L171-L178 HydrophobicContact CD2-CD1 4.35Å; L171-Q179 PolarHBondContact O-NE2 2.93Å
172E96.3Very high92.1Very high122 Ų12274 Ų7457%0.5737%0.365SS*.Hα-helixtrans-72.8-47.5174.2-171.859.3-154.100111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 2.92Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.19Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.47Å; E172-K175 WeakPolarHBondContact O-CB 3.47Å; E172-K175 PolarHBondContact O-N 3.37Å
173N95.4Very high91.8Very high36 Ų3674.3 Ų74.319%0.19337%0.365CS..Hα-helixtrans-58.7-42.3178.1-64.4-5.1000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.42Å; W50-N173 HydrophobicContact CE3-CB 4.48Å; Q53-N173 PolarHBondContact NE2-ND2 3.42Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 2.73Å; E54-N173 PolarHBondContact OE1-ND2 3.09Å; E54-N173 VanDerWaalsContact OE1-ND2 3.13Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-OD1 2.82Å; R169-N173 VanDerWaalsContact O-OD1 3.14Å; Y170-N173 PolarHBondContact O-N 3.34Å
174G95.1Very high91.4Very high2 Ų278.4 Ų78.42%0.02139%0.386CS..THydrogen-bonded Turntrans-99.917.4-177.200000114Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.95Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.47Å; G174-E176 PolarHBondContact O-N 3.49Å; G174-E176 VanDerWaalsContact O-N 3.15Å; G174-T177 PolarHBondContact O-N 3.07Å; G174-T177 PolarHBondContact O-OG1 3.3Å; G174-L178 WeakPolarHBondContact O-CB 3.33Å; G174-L178 WeakPolarHBondContact O-CG 3.37Å; G174-L178 PolarHBondContact O-N 2.85Å
175K93.5Very high91Very high107 Ų10782.6 Ų82.647%0.46541%0.405SS..Hα-helixtrans-51.4-42.1-172.4-176.4175.3-175.6173.20113.2L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 WeakPolarHBondContact O-CB 3.43Å; L171-K175 PolarHBondContact O-N 3.43Å; E172-K175 WeakPolarHBondContact O-CB 3.47Å; E172-K175 PolarHBondContact O-N 3.37Å; K175-T177 PolarHBondContact O-N 3.06Å; K175-Q179 PolarHBondContact O-N 3.45Å
176E89.9Confident90.5Very high158 Ų15880.4 Ų80.474%0.73840%0.397SS*.Hα-helixtrans-64.6-21.4-179.9-67.1-169.7174.900113.7G174 R180G174-E176 PolarHBondContact O-N 3.49Å; G174-E176 VanDerWaalsContact O-N 3.15Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 3.4Å; E176-R180 PolarHBondContact O-NH2 2.99Å
177T89.1Confident90Very high81 Ų8181.7 Ų81.750%0.49741%0.408SS..Hα-helixtrans-111.5-38.3-178.353.60000113G174 K175G174-T177 PolarHBondContact O-N 3.07Å; G174-T177 PolarHBondContact O-OG1 3.3Å; K175-T177 PolarHBondContact O-N 3.06Å
178L88.7Confident89.4Confident18 Ų1887.6 Ų87.69%0.09444%0.437CS..Hα-helixtrans-86.3-21.2-172.1-63.3173000113V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.41Å; L171-L178 HydrophobicContact CD2-CB 4.29Å; L171-L178 HydrophobicContact CD2-CD1 4.35Å; G174-L178 WeakPolarHBondContact O-CB 3.33Å; G174-L178 WeakPolarHBondContact O-CG 3.37Å; G174-L178 PolarHBondContact O-N 2.85Å
179Q84.9Confident88.8Confident83 Ų8384.8 Ų84.839%0.38843%0.434SS..THydrogen-bonded Turntrans-114.922.2-178-58.1-178.919.800112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.93Å; K175-Q179 PolarHBondContact O-N 3.45Å; Q179-A181 PolarHBondContact O-N 2.84Å
180R76Confident88.1Confident190 Ų19082.3 Ų82.372%0.71744%0.435SS*.  trans-71.9120169-70-169.3-179.3177.37.3108.5E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 3.4Å; E176-R180 PolarHBondContact O-NH2 2.99Å
181A53.8Low87.2Confident177 Ų17789.6 Ų89.6100%1.46347%0.473SS*.  trans-69.50170.700000111.4Q179Q179-A181 PolarHBondContact O-N 2.84Å

Retrieved 181 of 181 residues in 1094.8 ms (Link to these results)

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