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Nucleoside diphosphate kinase

Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.

AlphaFold DB , UniProt , Accession A0A3Q0KJ78, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 143 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
1M98.6Very high98.8Very high27 Ų2740.7 Ų40.713%0.13322%0.217CC..  0130.50172.1173.158.700110M59 V64 V65 V108 H109 W124M1-M59 HydrophobicContact CE-CE 3.38Å; M1-M59 HydrophobicContact SD-CE 4.09Å; M1-V64 HydrophobicContact CG-CB 4.17Å; M1-V64 HydrophobicContact SD-CB 3.9Å; M1-V64 HydrophobicContact SD-CG1 4.21Å; M1-V64 HydrophobicContact SD-CG2 4.04Å; M1-V65 CarbonylContact C-O 3.59Å; M1-V65 WeakPolarHBondContact CA-O 3.33Å; M1-V108 CarbonylContact O-C 3.54Å; M1-V108 WeakPolarHBondContact O-CA 3.12Å; M1-H109 HydrophobicContact CB-CB 4.35Å; M1-H109 HydrophobicContact CE-CB 3.96Å; M1-H109 PolarHBondContact N-O 2.71Å; M1-H109 PolarHBondContact O-N 3.04Å; M1-W124 HydrophobicContact CE-CH2 4.16Å; M1-W124 HydrophobicContact CE-CZ2 3.87Å; M1-W124 HydrophobicContact SD-CH2 3.49Å; M1-W124 WeakPolarHBondContact SD-CH2 3.33Å; M1-W124 HydrophobicContact SD-CZ2 3.71Å; M1-W124 HydrophobicContact SD-CZ3 3.98Å
2V98.9Very high98.8Very high0 Ų039.9 Ų39.90%022%0.215CC..BIsolated β-bridgetrans-82.2126.4166.2-177.10000108.5V7 V12 V15 V64 V65 M67V2-V7 HydrophobicContact CG1-CG2 4.07Å; V2-V12 HydrophobicContact CG1-CG2 4.18Å; V2-V15 HydrophobicContact CG2-CB 3.93Å; V2-V15 HydrophobicContact CG2-CG1 3.85Å; V2-V15 HydrophobicContact CG2-CG2 4.11Å; V2-V64 WeakPolarHBondContact O-CA 3.3Å; V2-V64 WeakPolarHBondContact O-CB 3.5Å; V2-V65 HydrophobicContact CB-CB 4.1Å; V2-V65 PolarHBondContact N-O 2.8Å; V2-V65 PolarHBondContact O-N 3.09Å; V2-M67 HydrophobicContact CG2-CE 3.68Å
3K98.8Very high98.8Very high17 Ų1740.5 Ų40.57%0.07424%0.237CC..  trans-81.1170.5-177.9-63.8-175.4174.8-172.60111.1D5 G6 V7 Y58 M59 N106 V107 V108K3-D5 VanDerWaalsContact C-N 3.3Å; K3-D5 VanDerWaalsContact CB-OD1 3.23Å; K3-D5 WeakPolarHBondContact CB-OD1 3.22Å; K3-D5 PolarHBondContact O-N 3.33Å; K3-G6 PolarHBondContact O-N 3Å; K3-V7 PolarHBondContact O-N 3.23Å; K3-V7 VanDerWaalsContact O-N 3.13Å; K3-Y58 HydrophobicContact CD-CE1 4.28Å; K3-M59 HydrophobicContact CB-SD 4.09Å; K3-M59 HydrophobicContact CD-SD 3.84Å; K3-M59 HydrophobicContact CG-CE 4.04Å; K3-M59 HydrophobicContact CG-SD 3.77Å; K3-N106 PolarHBondContact NZ-OD1 3.45Å; K3-V107 WeakPolarHBondContact CB-O 3.33Å; K3-V107 PolarHBondContact N-O 3.22Å; K3-V108 WeakPolarHBondContact CE-O 3.36Å
4P98.9Very high98.8Very high5 Ų541.4 Ų41.43%0.03224%0.237CC..Hα-helixtrans-56.9-39.2-175.3-28.838.7000114.3G6 V7 Q8 P63 V64P4-G6 PolarHBondContact O-N 3.19Å; P4-V7 PolarHBondContact O-N 3.25Å; P4-Q8 WeakPolarHBondContact O-CB 3.35Å; P4-Q8 VanDerWaalsContact O-CG 3.26Å; P4-Q8 WeakPolarHBondContact O-CG 3.46Å; P4-Q8 PolarHBondContact O-N 2.65Å; P4-P63 WeakPolarHBondContact CA-O 3.37Å; P4-V64 HydrophobicContact CG-CG1 3.91Å
5D98.8Very high98.8Very high14 Ų1438.8 Ų38.88%0.07522%0.222CC..Hα-helixtrans-61.7-40.3174.463.7-31.1000112.9K3 V7 Q8 R9 Y58 R105 N106 V107K3-D5 VanDerWaalsContact C-N 3.3Å; K3-D5 VanDerWaalsContact CB-OD1 3.23Å; K3-D5 WeakPolarHBondContact CB-OD1 3.22Å; K3-D5 PolarHBondContact O-N 3.33Å; D5-V7 VanDerWaalsContact C-N 3.33Å; D5-V7 PolarHBondContact O-N 3.24Å; D5-Q8 PolarHBondContact O-N 2.92Å; D5-R9 VanDerWaalsContact O-CB 3.25Å; D5-R9 WeakPolarHBondContact O-CB 3.13Å; D5-R9 WeakPolarHBondContact O-CD 3.2Å; D5-R9 WeakPolarHBondContact O-CG 3.31Å; D5-R9 PolarHBondContact O-N 3.22Å; D5-Y58 VanDerWaalsContact CB-OH 3.25Å; D5-Y58 WeakPolarHBondContact CB-OH 3.44Å; D5-Y58 PolarHBondContact OD1-OH 3.11Å; D5-Y58 PolarHBondContact OD2-OH 2.9Å; D5-R105 VanDerWaalsContact OD2-CA 3.28Å; D5-R105 WeakPolarHBondContact OD2-CA 3.44Å; D5-N106 PolarHBondContact OD2-N 2.97Å; D5-V107 WeakPolarHBondContact OD1-CA 3.4Å; D5-V107 PolarHBondContact OD1-N 2.87Å; D5-V107 WeakPolarHBondContact OD2-CA 3.25Å; D5-V107 PolarHBondContact OD2-N 2.92Å
6G98.8Very high98.8Very high0 Ų037.9 Ų37.90%022%0.217CC..Hα-helixtrans-64.5-37.4176.300000113K3 P4 G10 L11K3-G6 PolarHBondContact O-N 3Å; P4-G6 PolarHBondContact O-N 3.19Å; G6-G10 PolarHBondContact O-N 3.2Å; G6-L11 WeakPolarHBondContact O-CB 3.28Å; G6-L11 PolarHBondContact O-N 3.4Å
7V98.8Very high98.8Very high27 Ų2739.6 Ų39.616%0.16422%0.222CC..Hα-helixtrans-68.4-50.5174.7-177.80000110.7V2 K3 P4 D5 R9 G10 V12 M31 P63 V65V2-V7 HydrophobicContact CG1-CG2 4.07Å; K3-V7 PolarHBondContact O-N 3.23Å; K3-V7 VanDerWaalsContact O-N 3.13Å; P4-V7 PolarHBondContact O-N 3.25Å; D5-V7 VanDerWaalsContact C-N 3.33Å; D5-V7 PolarHBondContact O-N 3.24Å; V7-R9 PolarHBondContact O-N 3.34Å; V7-G10 PolarHBondContact O-N 2.86Å; V7-V12 HydrophobicContact CB-CG2 4.42Å; V7-V12 HydrophobicContact CG2-CG2 3.98Å; V7-M31 HydrophobicContact CG1-CE 3.82Å; V7-P63 HydrophobicContact CB-CG 4.39Å; V7-P63 HydrophobicContact CG1-CG 3.84Å; V7-P63 WeakPolarHBondContact CG2-O 3.23Å; V7-V65 HydrophobicContact CG2-CG2 3.92Å
8Q98.7Very high98.8Very high152 Ų15240.1 Ų40.171%0.7122%0.22SC*.Hα-helixtrans-59.7-29-180-70.8-71.27.400113.1P4 D5P4-Q8 WeakPolarHBondContact O-CB 3.35Å; P4-Q8 VanDerWaalsContact O-CG 3.26Å; P4-Q8 WeakPolarHBondContact O-CG 3.46Å; P4-Q8 PolarHBondContact O-N 2.65Å; D5-Q8 PolarHBondContact O-N 2.92Å
9R98.8Very high98.8Very high126 Ų12638.9 Ų38.948%0.47521%0.212SC..THydrogen-bonded Turntrans-91.45179.2-66.8171.161.2-155.7-2.8114.2D5 V7 L11 Y99 V107D5-R9 VanDerWaalsContact O-CB 3.25Å; D5-R9 WeakPolarHBondContact O-CB 3.13Å; D5-R9 WeakPolarHBondContact O-CD 3.2Å; D5-R9 WeakPolarHBondContact O-CG 3.31Å; D5-R9 PolarHBondContact O-N 3.22Å; V7-R9 PolarHBondContact O-N 3.34Å; R9-L11 VanDerWaalsContact C-N 3.32Å; R9-L11 HydrophobicContact CB-CD1 4.12Å; R9-L11 HydrophobicContact CB-CG 4.06Å; R9-L11 PolarHBondContact O-N 3.45Å; R9-Y99 PolarHBondContact NH1-O 3.46Å; R9-Y99 PolarHBondContact NH2-O 3.18Å; R9-V107 VanDerWaalsContact NH1-CG2 3.27Å
10G98.6Very high98.8Very high61 Ų6142.3 Ų42.363%0.62923%0.226SC*.THydrogen-bonded Turntrans70.124.2178.400000114.5G6 V7G6-G10 PolarHBondContact O-N 3.2Å; V7-G10 PolarHBondContact O-N 2.86Å
11L98.9Very high98.7Very high19 Ų1949.3 Ų49.310%0.09925%0.25CC..  trans-91.85.1-174.8-61.6175.9000113.9G6 R9 E14 V15 Y99 V107G6-L11 WeakPolarHBondContact O-CB 3.28Å; G6-L11 PolarHBondContact O-N 3.4Å; R9-L11 VanDerWaalsContact C-N 3.32Å; R9-L11 HydrophobicContact CB-CD1 4.12Å; R9-L11 HydrophobicContact CB-CG 4.06Å; R9-L11 PolarHBondContact O-N 3.45Å; L11-E14 PolarHBondContact O-N 2.96Å; L11-V15 WeakPolarHBondContact O-CG2 3.39Å; L11-V15 PolarHBondContact O-N 3.02Å; L11-Y99 HydrophobicContact CD1-CG 4.15Å; L11-Y99 HydrophobicContact CD2-CD1 4.18Å; L11-Y99 HydrophobicContact CD2-CE1 4.41Å; L11-Y99 HydrophobicContact CD2-CG 4.28Å; L11-V107 HydrophobicContact CB-CG1 4.33Å; L11-V107 HydrophobicContact CD1-CG1 3.85Å; L11-V107 HydrophobicContact CD1-CG2 3.91Å
12V98.9Very high98.6Very high31 Ų3155.2 Ų55.219%0.18827%0.271CS..Hα-helixtrans-60.5-52.5-178.8177.80000111.2V2 V7 E14 V15 I16 V65V2-V12 HydrophobicContact CG1-CG2 4.18Å; V7-V12 HydrophobicContact CB-CG2 4.42Å; V7-V12 HydrophobicContact CG2-CG2 3.98Å; V12-E14 VanDerWaalsContact C-N 3.32Å; V12-E14 PolarHBondContact O-N 3.14Å; V12-V15 PolarHBondContact O-N 2.98Å; V12-I16 HydrophobicContact CG1-CD1 3.81Å; V12-I16 WeakPolarHBondContact O-CG1 3.18Å; V12-I16 PolarHBondContact O-N 3.36Å; V12-V65 HydrophobicContact CG1-CG1 4.3Å; V12-V65 HydrophobicContact CG1-CG2 4.1Å; V12-V65 HydrophobicContact CG2-CG2 3.9Å
13G98.8Very high98.6Very high48 Ų4855.7 Ų55.750%0.49528%0.276SS..Hα-helixtrans-63-39.3179.800000112.4I16 Q17G13-I16 PolarHBondContact O-N 3.42Å; G13-Q17 VanDerWaalsContact O-CB 3.25Å; G13-Q17 WeakPolarHBondContact O-CB 3.47Å; G13-Q17 PolarHBondContact O-N 3.43Å
14E98.7Very high98.6Very high52 Ų5255.6 Ų55.624%0.24328%0.275CS..Hα-helixtrans-62.8-44.4177.8179.258.2-154.800112.2L11 V12 R18 Y99L11-E14 PolarHBondContact O-N 2.96Å; V12-E14 VanDerWaalsContact C-N 3.32Å; V12-E14 PolarHBondContact O-N 3.14Å; E14-R18 WeakPolarHBondContact O-CG 3.28Å; E14-R18 PolarHBondContact O-N 3.4Å; E14-R18 IonicContact OE1-CZ 3.1Å; E14-R18 IonicContact OE1-NE 3.55Å; E14-R18 PolarHBondContact OE1-NE 3.39Å; E14-R18 IonicContact OE1-NH2 2.71Å; E14-R18 PolarHBondContact OE1-NH2 3.39Å; E14-Y99 HydrophobicContact CG-CD2 4.5Å; E14-Y99 HydrophobicContact CG-CE2 3.44Å; E14-Y99 VanDerWaalsContact CG-CE2 3.44Å; E14-Y99 VanDerWaalsContact CG-CZ 3.5Å; E14-Y99 WeakPolarHBondContact CG-OH 3.15Å; E14-Y99 PolarHBondContact OE1-OH 3.19Å
15V98.8Very high98.6Very high3 Ų356.5 Ų56.52%0.01828%0.278CS..Hα-helixtrans-63.6-47.9176170.90000110.6V2 L11 V12 Q17 R18 F19 M67 I95 V108V2-V15 HydrophobicContact CG2-CB 3.93Å; V2-V15 HydrophobicContact CG2-CG1 3.85Å; V2-V15 HydrophobicContact CG2-CG2 4.11Å; L11-V15 WeakPolarHBondContact O-CG2 3.39Å; L11-V15 PolarHBondContact O-N 3.02Å; V12-V15 PolarHBondContact O-N 2.98Å; V15-Q17 PolarHBondContact O-N 2.86Å; V15-R18 PolarHBondContact O-N 2.72Å; V15-F19 HydrophobicContact CG1-CD2 4.48Å; V15-F19 HydrophobicContact CG1-CE2 4.41Å; V15-F19 WeakPolarHBondContact O-CD2 3.49Å; V15-M67 HydrophobicContact CG1-CE 4.24Å; V15-I95 HydrophobicContact CG1-CD1 4.26Å; V15-I95 HydrophobicContact CG2-CD1 4.37Å; V15-I95 HydrophobicContact CG2-CG2 4.14Å; V15-V108 HydrophobicContact CG1-CG1 4Å; V15-V108 HydrophobicContact CG2-CG1 3.74Å
16I98.8Very high98.6Very high25 Ų2557.6 Ų57.613%0.12828%0.284CS..Hα-helixtrans-58.4-49.6178.9-68.9166.3000110.4V12 G13 R18 F19 E20 I29 M67V12-I16 HydrophobicContact CG1-CD1 3.81Å; V12-I16 WeakPolarHBondContact O-CG1 3.18Å; V12-I16 PolarHBondContact O-N 3.36Å; G13-I16 PolarHBondContact O-N 3.42Å; I16-R18 VanDerWaalsContact C-N 3.25Å; I16-R18 PolarHBondContact O-N 2.82Å; I16-F19 PolarHBondContact O-N 2.71Å; I16-E20 HydrophobicContact CG2-CG 3.98Å; I16-E20 PolarHBondContact O-N 2.78Å; I16-I29 HydrophobicContact CD1-CD1 3.62Å; I16-I29 HydrophobicContact CG1-CD1 4.44Å; I16-M67 HydrophobicContact CD1-SD 4.07Å; I16-M67 HydrophobicContact CG1-CE 4.34Å; I16-M67 HydrophobicContact CG1-SD 3.51Å; I16-M67 VanDerWaalsContact CG1-SD 3.51Å
17Q98.7Very high98.6Very high66 Ų6658.1 Ų58.131%0.30829%0.287SS..Hα-helixtrans-56.1-39.7-177.6-179.4-17989.400112G13 V15 F19 E20 R21G13-Q17 VanDerWaalsContact O-CB 3.25Å; G13-Q17 WeakPolarHBondContact O-CB 3.47Å; G13-Q17 PolarHBondContact O-N 3.43Å; V15-Q17 PolarHBondContact O-N 2.86Å; Q17-F19 VanDerWaalsContact C-N 3.33Å; Q17-F19 PolarHBondContact O-N 3.47Å; Q17-E20 PolarHBondContact O-N 3.38Å; Q17-R21 VanDerWaalsContact CD-CZ 3.44Å; Q17-R21 HydrophobicContact CG-CG 4.1Å; Q17-R21 VanDerWaalsContact O-CB 3.3Å; Q17-R21 WeakPolarHBondContact O-CB 3.04Å; Q17-R21 WeakPolarHBondContact O-CG 3.34Å; Q17-R21 PolarHBondContact O-N 3.05Å; Q17-R21 VanDerWaalsContact OE1-CZ 3.3Å
18R98.7Very high98.6Very high49 Ų4957.1 Ų57.119%0.18528%0.281CS..Hα-helixtrans-63.2-39178.7-72.4-178.7-177.3-144.42.7112.3E14 V15 I16 R22 M81 G93 D98 Y99E14-R18 WeakPolarHBondContact O-CG 3.28Å; E14-R18 PolarHBondContact O-N 3.4Å; E14-R18 IonicContact OE1-CZ 3.1Å; E14-R18 IonicContact OE1-NE 3.55Å; E14-R18 PolarHBondContact OE1-NE 3.39Å; E14-R18 IonicContact OE1-NH2 2.71Å; E14-R18 PolarHBondContact OE1-NH2 3.39Å; V15-R18 PolarHBondContact O-N 2.72Å; I16-R18 VanDerWaalsContact C-N 3.25Å; I16-R18 PolarHBondContact O-N 2.82Å; R18-R22 WeakPolarHBondContact O-CB 3.28Å; R18-R22 PolarHBondContact O-N 2.78Å; R18-M81 HydrophobicContact CB-CE 4.11Å; R18-M81 VanDerWaalsContact O-CE 3.23Å; R18-M81 WeakPolarHBondContact O-CE 3.49Å; R18-G93 PolarHBondContact NH1-O 3.4Å; R18-D98 IonicContact CZ-OD2 2.85Å; R18-D98 IonicContact NH1-OD2 3.89Å; R18-D98 PolarHBondContact NH1-OD2 3.33Å; R18-D98 IonicContact NH2-OD2 3.93Å; R18-D98 PolarHBondContact NH2-OD2 2.85Å; R18-Y99 VanDerWaalsContact NH2-CZ 3.26Å; R18-Y99 PolarHBondContact NH2-OH 3.1Å
19F98.7Very high98.6Very high17 Ų1753.7 Ų53.78%0.07527%0.267CS..Hα-helixtrans-72.2-42.1175.6-79.7-94.9000112.3V15 I16 Q17 R22 G23 Y24 F69 M81 L82 I95V15-F19 HydrophobicContact CG1-CD2 4.48Å; V15-F19 HydrophobicContact CG1-CE2 4.41Å; V15-F19 WeakPolarHBondContact O-CD2 3.49Å; I16-F19 PolarHBondContact O-N 2.71Å; Q17-F19 VanDerWaalsContact C-N 3.33Å; Q17-F19 PolarHBondContact O-N 3.47Å; F19-R22 WeakPolarHBondContact O-CB 3.4Å; F19-R22 PolarHBondContact O-N 2.93Å; F19-G23 PolarHBondContact O-N 3.39Å; F19-Y24 AromaticContact CD1-CD2 3.76Å; F19-Y24 HydrophobicContact CD1-CD2 3.76Å; F19-Y24 HydrophobicContact CD1-CG 4.43Å; F19-Y24 HydrophobicContact CE1-CD2 4.42Å; F19-Y24 PolarHBondContact O-N 2.89Å; F19-Y24 VanDerWaalsContact O-N 3.14Å; F19-F69 HydrophobicContact CB-CD1 3.79Å; F19-F69 HydrophobicContact CB-CD2 4.29Å; F19-F69 HydrophobicContact CB-CE1 3.37Å; F19-F69 HydrophobicContact CB-CE2 3.93Å; F19-F69 HydrophobicContact CB-CG 4.24Å; F19-F69 HydrophobicContact CB-CZ 3.44Å; F19-F69 VanDerWaalsContact CB-CZ 3.44Å; F19-F69 HydrophobicContact CD1-CB 4.29Å; F19-F69 HydrophobicContact CD1-CD1 4.19Å; F19-F69 AromaticContact CD1-CD2 3.75Å; F19-F69 HydrophobicContact CD1-CD2 3.75Å; F19-F69 HydrophobicContact CD1-CE1 4.48Å; F19-F69 HydrophobicContact CD1-CE2 4.06Å; F19-F69 AromaticContact CD1-CG 3.82Å; F19-F69 HydrophobicContact CD1-CG 3.82Å; F19-F69 HydrophobicContact CD1-CZ 4.42Å; F19-F69 HydrophobicContact CD2-CE2 4.08Å; F19-F69 HydrophobicContact CD2-CZ 4.31Å; F19-F69 HydrophobicContact CE1-CD2 4.19Å; F19-F69 HydrophobicContact CG-CD1 4.26Å; F19-F69 AromaticContact CG-CD2 3.95Å; F19-F69 HydrophobicContact CG-CD2 3.95Å; F19-F69 HydrophobicContact CG-CE1 4.09Å; F19-F69 AromaticContact CG-CE2 3.76Å; F19-F69 HydrophobicContact CG-CE2 3.76Å; F19-F69 HydrophobicContact CG-CG 4.19Å; F19-F69 AromaticContact CG-CZ 3.83Å; F19-F69 HydrophobicContact CG-CZ 3.83Å; F19-M81 HydrophobicContact CD1-CE 4.39Å; F19-M81 HydrophobicContact CD2-CE 4.25Å; F19-M81 HydrophobicContact CE2-CE 4.47Å; F19-M81 HydrophobicContact CG-CE 4.21Å; F19-L82 HydrophobicContact CE2-CD1 4.04Å; F19-L82 HydrophobicContact CZ-CD1 3.59Å; F19-I95 HydrophobicContact CE2-CD1 4.13Å
20E98.5Very high98.6Very high106 Ų10650.2 Ų50.250%0.49526%0.255SS..Hα-helixtrans-61.2-48176.1-69.3-178.4135.300111.7I16 Q17 R22 G23I16-E20 HydrophobicContact CG2-CG 3.98Å; I16-E20 PolarHBondContact O-N 2.78Å; Q17-E20 PolarHBondContact O-N 3.38Å; E20-R22 PolarHBondContact O-N 2.95Å; E20-G23 WeakPolarHBondContact O-CA 3.36Å; E20-G23 PolarHBondContact O-N 2.71Å
21R97.9Very high98.6Very high191 Ų19153 Ų5372%0.72125%0.253SS*.Hα-helixtrans-64.4-24.2177.8-75-175.8174.7174.40.9113.2Q17Q17-R21 VanDerWaalsContact CD-CZ 3.44Å; Q17-R21 HydrophobicContact CG-CG 4.1Å; Q17-R21 VanDerWaalsContact O-CB 3.3Å; Q17-R21 WeakPolarHBondContact O-CB 3.04Å; Q17-R21 WeakPolarHBondContact O-CG 3.34Å; Q17-R21 PolarHBondContact O-N 3.05Å; Q17-R21 VanDerWaalsContact OE1-CZ 3.3Å
22R97.3Very high98.6Very high151 Ų15154.5 Ų54.557%0.5726%0.261SS*.Hα-helixtrans-74.5-17.1173.3-17256.5170.7165.40.4112.4R18 F19 E20 Y24 M81R18-R22 WeakPolarHBondContact O-CB 3.28Å; R18-R22 PolarHBondContact O-N 2.78Å; F19-R22 WeakPolarHBondContact O-CB 3.4Å; F19-R22 PolarHBondContact O-N 2.93Å; E20-R22 PolarHBondContact O-N 2.95Å; R22-Y24 HydrophobicContact CB-CD2 3.94Å; R22-Y24 HydrophobicContact CB-CE2 4.15Å; R22-Y24 HydrophobicContact CG-CD2 3.76Å; R22-Y24 HydrophobicContact CG-CE2 3.45Å; R22-Y24 VanDerWaalsContact CG-CE2 3.45Å; R22-M81 HydrophobicContact CB-CE 4.04Å; R22-M81 HydrophobicContact CB-SD 4.12Å; R22-M81 HydrophobicContact CG-CE 4.39Å; R22-M81 HydrophobicContact CG-SD 3.81Å
23G98.1Very high98.6Very high10 Ų1058.9 Ų58.910%0.10328%0.279CS..THydrogen-bonded Turntrans91.816-17600000113.9F19 E20F19-G23 PolarHBondContact O-N 3.39Å; E20-G23 WeakPolarHBondContact O-CA 3.36Å; E20-G23 PolarHBondContact O-N 2.71Å
24Y98.4Very high98.5Very high15 Ų1556.6 Ų56.66%0.05926%0.256CS..  trans-78.6141.8173.3-70.3-54.7000111.4F19 R22 R72 V74 N77 M81F19-Y24 AromaticContact CD1-CD2 3.76Å; F19-Y24 HydrophobicContact CD1-CD2 3.76Å; F19-Y24 HydrophobicContact CD1-CG 4.43Å; F19-Y24 HydrophobicContact CE1-CD2 4.42Å; F19-Y24 PolarHBondContact O-N 2.89Å; F19-Y24 VanDerWaalsContact O-N 3.14Å; R22-Y24 HydrophobicContact CB-CD2 3.94Å; R22-Y24 HydrophobicContact CB-CE2 4.15Å; R22-Y24 HydrophobicContact CG-CD2 3.76Å; R22-Y24 HydrophobicContact CG-CE2 3.45Å; R22-Y24 VanDerWaalsContact CG-CE2 3.45Å; Y24-R72 PolarHBondContact OH-O 3.34Å; Y24-V74 HydrophobicContact CD1-CB 3.87Å; Y24-V74 HydrophobicContact CD1-CG2 3.56Å; Y24-V74 HydrophobicContact CD2-CG2 4.19Å; Y24-V74 HydrophobicContact CE1-CB 3.61Å; Y24-V74 HydrophobicContact CE1-CG2 3.69Å; Y24-V74 HydrophobicContact CE2-CG2 4.27Å; Y24-V74 HydrophobicContact CG-CG2 3.86Å; Y24-N77 WeakPolarHBondContact OH-CB 3.44Å; Y24-N77 PolarHBondContact OH-ND2 3.17Å; Y24-N77 VanDerWaalsContact OH-ND2 3.17Å; Y24-M81 HydrophobicContact CD2-SD 4.35Å; Y24-M81 HydrophobicContact CE2-SD 3.89Å
25K98.5Very high98.5Very high23 Ų2357.1 Ų57.110%0.127%0.265CS..EExtended strand (participates in β ladder)trans-86.2118.7-179.6-168.2175.768-172.30109.8V27 F69 E70 Y133 Q135K25-V27 HydrophobicContact CD-CG1 4.36Å; K25-V27 HydrophobicContact CG-CG1 4.14Å; K25-V27 PolarHBondContact O-N 3.47Å; K25-F69 CarbonylContact O-C 3.53Å; K25-F69 VanDerWaalsContact O-CA 3.31Å; K25-F69 WeakPolarHBondContact O-CA 3.4Å; K25-E70 HydrophobicContact CB-CB 4.28Å; K25-E70 VanDerWaalsContact CE-OE1 3.28Å; K25-E70 WeakPolarHBondContact CE-OE1 3.14Å; K25-E70 WeakPolarHBondContact CE-OE2 3.25Å; K25-E70 PolarHBondContact N-O 3.48Å; K25-E70 IonicContact NZ-OE1 2.92Å; K25-E70 PolarHBondContact NZ-OE1 3.18Å; K25-E70 IonicContact NZ-OE2 3.82Å; K25-E70 PolarHBondContact NZ-OE2 2.93Å; K25-E70 VanDerWaalsContact NZ-OE2 3.1Å; K25-E70 PolarHBondContact O-N 3.12Å; K25-Y133 HydrophobicContact CD-CD1 4.32Å; K25-Y133 HydrophobicContact CD-CD2 4.49Å; K25-Y133 HydrophobicContact CD-CE1 3.88Å; K25-Y133 HydrophobicContact CD-CE2 4.07Å; K25-Y133 HydrophobicContact CG-CE1 3.67Å; K25-Y133 HydrophobicContact CG-CE2 3.88Å; K25-Y133 WeakPolarHBondContact CG-OH 3.21Å; K25-Y133 PolarHBondContact NZ-O 3.42Å; K25-Q135 VanDerWaalsContact CB-OE1 3.28Å; K25-Q135 HydrophobicContact CD-CB 4.25Å; K25-Q135 HydrophobicContact CG-CB 4.45Å
26L98.7Very high98.5Very high37 Ų3762 Ų6219%0.19429%0.287CS..EExtended strand (participates in β ladder)trans-75.8115.7173.2-179.764.9000109.1A28 I29 M67 F69 Y133L26-A28 WeakPolarHBondContact CD1-O 3.49Å; L26-I29 HydrophobicContact CD1-CB 4.31Å; L26-I29 HydrophobicContact CD2-CB 4.28Å; L26-I29 HydrophobicContact CD2-CD1 4.42Å; L26-I29 HydrophobicContact CD2-CG2 4.07Å; L26-M67 HydrophobicContact CD1-CB 4.19Å; L26-M67 HydrophobicContact CD1-CG 4.31Å; L26-F69 HydrophobicContact CB-CD1 4.18Å; L26-F69 HydrophobicContact CB-CE1 3.87Å; L26-F69 HydrophobicContact CD1-CD1 4.14Å; L26-F69 HydrophobicContact CD1-CE1 3.7Å; L26-F69 HydrophobicContact CD1-CE2 4.21Å; L26-F69 HydrophobicContact CD1-CZ 3.74Å; L26-F69 HydrophobicContact CG-CE1 4.35Å; L26-Y133 PolarHBondContact N-OH 3.04Å; L26-Y133 WeakPolarHBondContact O-CE1 3.32Å; L26-Y133 PolarHBondContact O-OH 3.11Å
27V98.7Very high98.4Very high12 Ų1267.9 Ų67.97%0.07331%0.314CS..EExtended strand (participates in β ladder)trans-110.1-15.8-176.9-59.90000113.8K25 V68 E70 C131 Y133K25-V27 HydrophobicContact CD-CG1 4.36Å; K25-V27 HydrophobicContact CG-CG1 4.14Å; K25-V27 PolarHBondContact O-N 3.47Å; V27-V68 HydrophobicContact CG2-CB 3.68Å; V27-V68 HydrophobicContact CG2-CG1 3.44Å; V27-V68 VanDerWaalsContact CG2-CG1 3.44Å; V27-V68 WeakPolarHBondContact CG2-O 3.23Å; V27-V68 PolarHBondContact N-O 2.91Å; V27-E70 HydrophobicContact CG1-CB 3.85Å; V27-C131 PolarHBondContact O-N 3.03Å; V27-Y133 HydrophobicContact CG1-CE1 4.37Å
28A98.9Very high98.4Very high5 Ų566.2 Ų66.24%0.04131%0.308CS..EExtended strand (participates in β ladder)trans-156.1146.1169.500000110.9L26 M67 V68 F125 E129 L130L26-A28 WeakPolarHBondContact CD1-O 3.49Å; A28-M67 CarbonylContact O-C 3.23Å; A28-M67 VanDerWaalsContact O-CA 3.23Å; A28-M67 WeakPolarHBondContact O-CA 3.46Å; A28-V68 HydrophobicContact CB-CB 4.06Å; A28-V68 HydrophobicContact CB-CG2 3.99Å; A28-V68 PolarHBondContact N-O 2.87Å; A28-V68 PolarHBondContact O-N 2.83Å; A28-F125 HydrophobicContact CB-CD1 3.89Å; A28-F125 HydrophobicContact CB-CE1 3.78Å; A28-F125 HydrophobicContact CB-CG 4.33Å; A28-F125 HydrophobicContact CB-CZ 4.15Å; A28-E129 WeakPolarHBondContact CB-O 3.32Å; A28-L130 HydrophobicContact CB-CD2 3.72Å
29I98.8Very high98.4Very high80 Ų8063.9 Ų63.941%0.4130%0.299SS..EExtended strand (participates in β ladder)trans-153.8138.9174.4-177.3164.5000109.5I16 L26 V65 M67I16-I29 HydrophobicContact CD1-CD1 3.62Å; I16-I29 HydrophobicContact CG1-CD1 4.44Å; L26-I29 HydrophobicContact CD1-CB 4.31Å; L26-I29 HydrophobicContact CD2-CB 4.28Å; L26-I29 HydrophobicContact CD2-CD1 4.42Å; L26-I29 HydrophobicContact CD2-CG2 4.07Å; I29-V65 HydrophobicContact CD1-CG1 3.97Å; I29-V65 HydrophobicContact CG1-CG1 3.84Å; I29-M67 HydrophobicContact CB-CG 4.01Å; I29-M67 HydrophobicContact CD1-CG 3.84Å; I29-M67 HydrophobicContact CD1-SD 3.83Å; I29-M67 HydrophobicContact CG1-CG 3.66Å; I29-M67 HydrophobicContact CG1-SD 4.34Å
30K98.7Very high98.4Very high53 Ų5367.5 Ų67.523%0.2332%0.316CS..  trans-150.4155.716662.2-174.8167-169.30110.5M32 V65 P66 W124 F125 E129K30-M32 HydrophobicContact CD-SD 4.13Å; K30-M32 VanDerWaalsContact CE-SD 3.58Å; K30-M32 HydrophobicContact CG-SD 4.43Å; K30-V65 WeakPolarHBondContact O-CA 3.4Å; K30-P66 HydrophobicContact CG-CG 3.74Å; K30-P66 PolarHBondContact N-O 3.5Å; K30-P66 VanDerWaalsContact O-CD 3.24Å; K30-P66 WeakPolarHBondContact O-CD 3.4Å; K30-W124 WeakPolarHBondContact CE-O 3.47Å; K30-W124 PolarHBondContact NZ-O 3.49Å; K30-F125 HydrophobicContact CD-CD1 4.39Å; K30-F125 HydrophobicContact CD-CE1 3.96Å; K30-F125 HydrophobicContact CG-CE1 3.82Å; K30-F125 HydrophobicContact CG-CZ 4.28Å; K30-E129 WeakPolarHBondContact CD-OE1 3.23Å; K30-E129 WeakPolarHBondContact CE-OE1 3.43Å; K30-E129 IonicContact NZ-OE1 3.72Å; K30-E129 PolarHBondContact NZ-OE1 3.11Å; K30-E129 IonicContact NZ-OE2 2.78Å
31M98.8Very high98.3Very high119 Ų11965.4 Ų65.459%0.58631%0.31SS*.  trans-101.8131.6164.5-178.7173.2-80.300108.3V7 P63 V64 V65V7-M31 HydrophobicContact CG1-CE 3.82Å; M31-P63 HydrophobicContact CG-CB 4.11Å; M31-P63 HydrophobicContact SD-CB 4.31Å; M31-V64 WeakPolarHBondContact CA-O 3.38Å; M31-V65 HydrophobicContact CB-CG2 4.41Å; M31-V65 HydrophobicContact CE-CG2 3.68Å; M31-V65 HydrophobicContact CG-CG2 4.41Å
32M98.6Very high98.4Very high52 Ų5256.5 Ų56.526%0.25628%0.277SS..EExtended strand (participates in β ladder)trans-152.1158.118065.2-179.1-65.200111.7K30 L38 P63 V64 P66 W124K30-M32 HydrophobicContact CD-SD 4.13Å; K30-M32 VanDerWaalsContact CE-SD 3.58Å; K30-M32 HydrophobicContact CG-SD 4.43Å; M32-L38 HydrophobicContact CE-CD2 3.96Å; M32-P63 WeakPolarHBondContact O-CA 3.28Å; M32-V64 HydrophobicContact CG-CG2 4.06Å; M32-V64 PolarHBondContact N-O 2.7Å; M32-V64 WeakPolarHBondContact O-CG2 3.39Å; M32-V64 PolarHBondContact O-N 2.91Å; M32-P66 HydrophobicContact CG-CG 4.22Å; M32-P66 HydrophobicContact SD-CG 4.08Å; M32-W124 HydrophobicContact SD-CE3 4Å; M32-W124 HydrophobicContact SD-CZ3 3.97Å
33H98.6Very high98.3Very high122 Ų12250.1 Ų50.157%0.56525%0.253SS*.EExtended strand (participates in β ladder)trans-92.6109.2164.6-158.8136.5000108.1S60H33-S60 PolarHBondContact NE2-O 2.91Å
34A98.2Very high98.2Very high1 Ų155.5 Ų55.51%0.00828%0.275CS..  trans-73.9134.3-176.900000111.4L38 L39 V64 W124A34-L38 HydrophobicContact CB-CD2 4.28Å; A34-L39 HydrophobicContact CB-CD1 4.08Å; A34-L39 HydrophobicContact CB-CD2 4.02Å; A34-L39 HydrophobicContact CB-CG 3.9Å; A34-V64 HydrophobicContact CB-CG2 4.13Å; A34-W124 HydrophobicContact CB-CH2 3.78Å; A34-W124 HydrophobicContact CB-CZ3 3.96Å
35S98.2Very high98.1Very high63 Ų6359.2 Ų59.244%0.44131%0.309SS..  trans-69.6152.3174.768.90000111Q37 L38 L39S35-Q37 PolarHBondContact O-N 3.47Å; S35-L38 PolarHBondContact O-N 3.42Å; S35-L38 WeakPolarHBondContact OG-CB 3.38Å; S35-L38 PolarHBondContact OG-N 3.18Å; S35-L39 WeakPolarHBondContact O-CG 3.24Å; S35-L39 PolarHBondContact O-N 3.5Å
36E97.8Very high97.9Very high104 Ų10460.8 Ų60.849%0.48632%0.319SS..Hα-helixtrans-59.3-37.3175.4-66.2-167.6172.500111.9L38 L39 Q40 V56E36-L38 PolarHBondContact O-N 2.99Å; E36-L39 PolarHBondContact O-N 3.3Å; E36-Q40 WeakPolarHBondContact O-CB 3.34Å; E36-Q40 WeakPolarHBondContact O-CG 3.43Å; E36-Q40 PolarHBondContact O-N 2.9Å; E36-V56 HydrophobicContact CB-CG1 3.94Å; E36-V56 HydrophobicContact CG-CG1 4.04Å
37Q98.1Very high97.7Very high149 Ų14966 Ų6670%0.69634%0.34SS*.Hα-helixtrans-60-46.5175.9-172.9-178.63.800111.6S35 L39 Q40 T41S35-Q37 PolarHBondContact O-N 3.47Å; Q37-L39 VanDerWaalsContact C-N 3.32Å; Q37-L39 PolarHBondContact O-N 3.27Å; Q37-Q40 PolarHBondContact O-N 2.8Å; Q37-T41 PolarHBondContact O-N 3.32Å; Q37-T41 VanDerWaalsContact O-N 3.07Å; Q37-T41 PolarHBondContact O-OG1 2.95Å
38L98.4Very high97.6Very high32 Ų3270.9 Ų70.917%0.16837%0.374CS..Hα-helixtrans-60.6-43.5176.8177.861.2000111.2M32 A34 S35 E36 T41 H42 L123 W124M32-L38 HydrophobicContact CE-CD2 3.96Å; A34-L38 HydrophobicContact CB-CD2 4.28Å; S35-L38 PolarHBondContact O-N 3.42Å; S35-L38 WeakPolarHBondContact OG-CB 3.38Å; S35-L38 PolarHBondContact OG-N 3.18Å; E36-L38 PolarHBondContact O-N 2.99Å; L38-T41 PolarHBondContact O-N 3.13Å; L38-H42 WeakPolarHBondContact O-CB 3.39Å; L38-H42 PolarHBondContact O-N 3.48Å; L38-L123 HydrophobicContact CD1-CD1 3.71Å; L38-L123 HydrophobicContact CD1-CD2 4.24Å; L38-L123 HydrophobicContact CD1-CG 3.66Å; L38-W124 HydrophobicContact CD2-CE3 4.05Å; L38-W124 HydrophobicContact CD2-CH2 4.27Å; L38-W124 HydrophobicContact CD2-CZ3 3.93Å
39L98.4Very high97.5Very high0 Ų074 Ų740%039%0.39CS..Hα-helixtrans-68.2-36.4179.5-69.2167.6000112.6A34 S35 E36 Q37 H42 Y43 V56 M59 W124A34-L39 HydrophobicContact CB-CD1 4.08Å; A34-L39 HydrophobicContact CB-CD2 4.02Å; A34-L39 HydrophobicContact CB-CG 3.9Å; S35-L39 WeakPolarHBondContact O-CG 3.24Å; S35-L39 PolarHBondContact O-N 3.5Å; E36-L39 PolarHBondContact O-N 3.3Å; Q37-L39 VanDerWaalsContact C-N 3.32Å; Q37-L39 PolarHBondContact O-N 3.27Å; L39-H42 PolarHBondContact O-N 3.4Å; L39-Y43 HydrophobicContact CD2-CE2 4.36Å; L39-Y43 WeakPolarHBondContact O-CD2 3.39Å; L39-Y43 PolarHBondContact O-N 3.15Å; L39-V56 HydrophobicContact CB-CG1 4.27Å; L39-M59 HydrophobicContact CD1-CB 3.64Å; L39-M59 HydrophobicContact CD2-CB 3.67Å; L39-M59 HydrophobicContact CD2-CE 4.26Å; L39-M59 HydrophobicContact CD2-CG 4.48Å; L39-M59 HydrophobicContact CG-CB 4.24Å; L39-W124 HydrophobicContact CD2-CH2 4.06Å; L39-W124 HydrophobicContact CD2-CZ2 4.21Å
40Q98Very high97.4Very high92 Ų9275.8 Ų75.843%0.4341%0.41SS..Hα-helixtrans-63.7-43.4174.5-75.8173.26.400111.3E36 Q37 Y43 E44 F52 V56E36-Q40 WeakPolarHBondContact O-CB 3.34Å; E36-Q40 WeakPolarHBondContact O-CG 3.43Å; E36-Q40 PolarHBondContact O-N 2.9Å; Q37-Q40 PolarHBondContact O-N 2.8Å; Q40-Y43 CarbonylContact O-C 3.54Å; Q40-E44 WeakPolarHBondContact O-CA 3.5Å; Q40-E44 PolarHBondContact O-N 2.9Å; Q40-F52 HydrophobicContact CB-CZ 4.25Å; Q40-F52 HydrophobicContact CG-CE1 4.26Å; Q40-F52 HydrophobicContact CG-CZ 4.05Å; Q40-V56 HydrophobicContact CG-CG1 4.21Å; Q40-V56 HydrophobicContact CG-CG2 4.02Å
41T98.1Very high97.2Very high62 Ų6278.2 Ų78.238%0.3842%0.42SS..Hα-helixtrans-65.4-41.7173.9-54.90000111.5Q37 L38 Y43 E44 L123Q37-T41 PolarHBondContact O-N 3.32Å; Q37-T41 VanDerWaalsContact O-N 3.07Å; Q37-T41 PolarHBondContact O-OG1 2.95Å; L38-T41 PolarHBondContact O-N 3.13Å; T41-Y43 PolarHBondContact O-N 2.81Å; T41-E44 WeakPolarHBondContact O-CB 3.37Å; T41-E44 PolarHBondContact O-N 3.07Å; T41-L123 HydrophobicContact CG2-CD1 3.77Å; T41-L123 HydrophobicContact CG2-CD2 3.99Å
42H98.2Very high97.1Very high4 Ų473.3 Ų73.32%0.01940%0.396CS..Hα-helixtrans-61.2-46.7179.2178.171000111.9L38 L39 H109 R119 E120 L123 W124L38-H42 WeakPolarHBondContact O-CB 3.39Å; L38-H42 PolarHBondContact O-N 3.48Å; L39-H42 PolarHBondContact O-N 3.4Å; H42-H109 AromaticContact CE1-CD2 3.81Å; H42-H109 AromaticContact CE1-CE1 3.98Å; H42-H109 AromaticContact CE1-NE2 3.39Å; H42-H109 PolarHBondContact CE1-NE2 3.07Å; H42-H109 AromaticContact NE2-CD2 3.67Å; H42-H109 AromaticContact NE2-CE1 3.66Å; H42-H109 AromaticContact NE2-NE2 3.43Å; H42-H109 PolarHBondContact NE2-NE2 3.14Å; H42-R119 PolarHBondContact O-NH1 2.73Å; H42-E120 IonicContact CE1-OE1 3.87Å; H42-E120 IonicContact CE1-OE2 3.7Å; H42-L123 HydrophobicContact CB-CD2 3.78Å; H42-W124 HydrophobicContact CB-CZ2 4.45Å; H42-W124 AromaticContact CE1-NE1 3.57Å; H42-W124 AromaticContact CG-NE1 3.62Å; H42-W124 AromaticContact ND1-CD1 3.97Å; H42-W124 AromaticContact ND1-NE1 3.06Å; H42-W124 PolarHBondContact ND1-NE1 2.69Å
43Y96.8Very high97Very high18 Ų1875 Ų757%0.07141%0.411CS..THydrogen-bonded Turntrans-94.920.8-179.3-67.4-59.5000114L39 Q40 T41 A45 L46 F52 L55 M59L39-Y43 HydrophobicContact CD2-CE2 4.36Å; L39-Y43 WeakPolarHBondContact O-CD2 3.39Å; L39-Y43 PolarHBondContact O-N 3.15Å; Q40-Y43 CarbonylContact O-C 3.54Å; T41-Y43 PolarHBondContact O-N 2.81Å; Y43-A45 PolarHBondContact O-N 3.48Å; Y43-A45 VanDerWaalsContact O-N 3.11Å; Y43-L46 HydrophobicContact CD1-CD1 3.91Å; Y43-L46 WeakPolarHBondContact O-CA 3.49Å; Y43-L46 WeakPolarHBondContact O-CB 3.37Å; Y43-L46 PolarHBondContact O-N 3.17Å; Y43-F52 VanDerWaalsContact O-CE2 3.26Å; Y43-F52 WeakPolarHBondContact O-CE2 3.31Å; Y43-L55 HydrophobicContact CD1-CD2 3.79Å; Y43-L55 HydrophobicContact CD2-CD2 3.82Å; Y43-L55 HydrophobicContact CD2-CG 4Å; Y43-L55 HydrophobicContact CE1-CD2 4.13Å; Y43-L55 HydrophobicContact CE2-CD1 4.19Å; Y43-L55 HydrophobicContact CE2-CD2 4.14Å; Y43-L55 HydrophobicContact CE2-CG 4.07Å; Y43-L55 HydrophobicContact CG-CD2 3.65Å; Y43-L55 HydrophobicContact CG-CG 4.34Å; Y43-M59 HydrophobicContact CE2-CG 3.91Å
44E96.3Very high96.9Very high122 Ų12277.2 Ų77.257%0.5742%0.418SS*.G310 helixtrans-53.5-38.4-173.9-179.9172.5-154.300113.2Q40 T41 L46 K47Q40-E44 WeakPolarHBondContact O-CA 3.5Å; Q40-E44 PolarHBondContact O-N 2.9Å; T41-E44 WeakPolarHBondContact O-CB 3.37Å; T41-E44 PolarHBondContact O-N 3.07Å; E44-L46 PolarHBondContact O-N 2.93Å; E44-K47 WeakPolarHBondContact O-CB 3.48Å; E44-K47 PolarHBondContact O-N 3.25Å
45A94.4Very high96.9Very high93 Ų9378.4 Ų78.477%0.76943%0.425SS*.G310 helixtrans-59.3-18.8176.400000114Y43Y43-A45 PolarHBondContact O-N 3.48Å; Y43-A45 VanDerWaalsContact O-N 3.11Å
46L94.8Very high96.9Very high57 Ų5775.7 Ų75.730%0.29841%0.405SS..G310 helixtrans-101.72.4-179.8-51.7-178.3000112.8Y43 E44 S48 L49 F51 F52 L55Y43-L46 HydrophobicContact CD1-CD1 3.91Å; Y43-L46 WeakPolarHBondContact O-CA 3.49Å; Y43-L46 WeakPolarHBondContact O-CB 3.37Å; Y43-L46 PolarHBondContact O-N 3.17Å; E44-L46 PolarHBondContact O-N 2.93Å; L46-S48 PolarHBondContact O-N 3.14Å; L46-S48 VanDerWaalsContact O-N 3.12Å; L46-L49 HydrophobicContact CB-CD1 4.09Å; L46-L49 HydrophobicContact CD2-CD1 3.76Å; L46-L49 HydrophobicContact CG-CD1 4.47Å; L46-L49 WeakPolarHBondContact O-CB 3.4Å; L46-L49 PolarHBondContact O-N 3.32Å; L46-F51 HydrophobicContact CD1-CE2 4.47Å; L46-F52 HydrophobicContact CB-CD2 4.11Å; L46-F52 WeakPolarHBondContact O-CB 3.49Å; L46-L55 HydrophobicContact CD1-CD2 3.87Å
47K95.5Very high96.9Very high146 Ų14673.2 Ų73.264%0.63540%0.403SS*.THydrogen-bonded Turntrans-58.4-28.8-171.2-173.5177.2-178.4179.70114.3E44 L49 F52E44-K47 WeakPolarHBondContact O-CB 3.48Å; E44-K47 PolarHBondContact O-N 3.25Å; K47-L49 VanDerWaalsContact C-N 3.34Å; K47-F52 HydrophobicContact CB-CE1 4.32Å; K47-F52 HydrophobicContact CB-CE2 4.37Å; K47-F52 HydrophobicContact CB-CZ 4.22Å; K47-F52 HydrophobicContact CG-CD1 4.34Å; K47-F52 HydrophobicContact CG-CE1 4Å; K47-F52 HydrophobicContact CG-CZ 4.27Å
48S96.3Very high96.9Very high114 Ų11467.3 Ų67.380%0.79737%0.374SS*.THydrogen-bonded Turntrans-81.2-9.8178.158.30000114L46L46-S48 PolarHBondContact O-N 3.14Å; L46-S48 VanDerWaalsContact O-N 3.12Å
49L96.1Very high96.9Very high70 Ų7065.8 Ų65.837%0.36637%0.366SS..SBendtrans-83.1139.4-177-56.9179.5000111.1L46 K47 F51 F52L46-L49 HydrophobicContact CB-CD1 4.09Å; L46-L49 HydrophobicContact CD2-CD1 3.76Å; L46-L49 HydrophobicContact CG-CD1 4.47Å; L46-L49 WeakPolarHBondContact O-CB 3.4Å; L46-L49 PolarHBondContact O-N 3.32Å; K47-L49 VanDerWaalsContact C-N 3.34Å; L49-F51 HydrophobicContact CB-CD1 4.1Å; L49-F51 HydrophobicContact CB-CE1 3.76Å; L49-F51 HydrophobicContact CB-CE2 4.3Å; L49-F51 HydrophobicContact CB-CZ 3.88Å; L49-F51 HydrophobicContact CD1-CE1 3.69Å; L49-F51 HydrophobicContact CD1-CE2 4.09Å; L49-F51 HydrophobicContact CD1-CZ 3.28Å; L49-F51 HydrophobicContact CG-CE1 4.27Å; L49-F51 HydrophobicContact CG-CZ 4.2Å; L49-F51 PolarHBondContact O-N 3.35Å; L49-F52 WeakPolarHBondContact O-CB 3.38Å; L49-F52 PolarHBondContact O-N 3.08Å
50S96.4Very high96.9Very high119 Ų11966.7 Ų66.783%0.83237%0.372SS*.THydrogen-bonded Turntrans-59.6-23.8-175.558.80000114.4
51F94.4Very high96.9Very high104 Ų10466.1 Ų66.146%0.45638%0.379SS..THydrogen-bonded Turntrans-87.9-5.1177.661.2-102.5000114.1L46 L49 K54 L55L46-F51 HydrophobicContact CD1-CE2 4.47Å; L49-F51 HydrophobicContact CB-CD1 4.1Å; L49-F51 HydrophobicContact CB-CE1 3.76Å; L49-F51 HydrophobicContact CB-CE2 4.3Å; L49-F51 HydrophobicContact CB-CZ 3.88Å; L49-F51 HydrophobicContact CD1-CE1 3.69Å; L49-F51 HydrophobicContact CD1-CE2 4.09Å; L49-F51 HydrophobicContact CD1-CZ 3.28Å; L49-F51 HydrophobicContact CG-CE1 4.27Å; L49-F51 HydrophobicContact CG-CZ 4.2Å; L49-F51 PolarHBondContact O-N 3.35Å; F51-K54 WeakPolarHBondContact O-CB 3.38Å; F51-K54 PolarHBondContact O-N 2.89Å; F51-K54 VanDerWaalsContact O-N 3.1Å; F51-L55 PolarHBondContact O-N 3.23Å
52F96.8Very high96.9Very high16 Ų1663.4 Ų63.47%0.0736%0.363CS..Hα-helixtrans-56.3-45.5-176178.1-100.7000114Q40 Y43 L46 K47 L49 K54 L55 V56Q40-F52 HydrophobicContact CB-CZ 4.25Å; Q40-F52 HydrophobicContact CG-CE1 4.26Å; Q40-F52 HydrophobicContact CG-CZ 4.05Å; Y43-F52 VanDerWaalsContact O-CE2 3.26Å; Y43-F52 WeakPolarHBondContact O-CE2 3.31Å; L46-F52 HydrophobicContact CB-CD2 4.11Å; L46-F52 WeakPolarHBondContact O-CB 3.49Å; K47-F52 HydrophobicContact CB-CE1 4.32Å; K47-F52 HydrophobicContact CB-CE2 4.37Å; K47-F52 HydrophobicContact CB-CZ 4.22Å; K47-F52 HydrophobicContact CG-CD1 4.34Å; K47-F52 HydrophobicContact CG-CE1 4Å; K47-F52 HydrophobicContact CG-CZ 4.27Å; L49-F52 WeakPolarHBondContact O-CB 3.38Å; L49-F52 PolarHBondContact O-N 3.08Å; F52-K54 VanDerWaalsContact C-N 3.28Å; F52-K54 PolarHBondContact O-N 3.45Å; F52-L55 WeakPolarHBondContact O-CB 3.28Å; F52-L55 PolarHBondContact O-N 3.12Å; F52-L55 VanDerWaalsContact O-N 3.11Å; F52-V56 HydrophobicContact CD1-CG2 4.41Å; F52-V56 HydrophobicContact CD2-CG2 4.43Å; F52-V56 HydrophobicContact CE1-CG2 4Å; F52-V56 HydrophobicContact CE2-CG2 4.02Å; F52-V56 HydrophobicContact CZ-CG2 3.81Å; F52-V56 PolarHBondContact O-N 3.28Å
53P97.4Very high97Very high87 Ų8765 Ų6557%0.56537%0.374SS*.Hα-helixtrans-60.2-39.4176.7-23.834.8000112.4V56 A57P53-V56 PolarHBondContact O-N 3.27Å; P53-A57 WeakPolarHBondContact O-CB 3.26Å; P53-A57 PolarHBondContact O-N 2.9Å
54K97.3Very high97.1Very high168 Ų16864.2 Ų64.273%0.7337%0.371SS*.Hα-helixtrans-68.2-35.2177-65.7-176.1179.6-179.90111.9F51 F52 Y58F51-K54 WeakPolarHBondContact O-CB 3.38Å; F51-K54 PolarHBondContact O-N 2.89Å; F51-K54 VanDerWaalsContact O-N 3.1Å; F52-K54 VanDerWaalsContact C-N 3.28Å; F52-K54 PolarHBondContact O-N 3.45Å; K54-Y58 WeakPolarHBondContact O-CB 3.33Å; K54-Y58 PolarHBondContact O-N 3.16Å
55L97.3Very high97.2Very high27 Ų2758.5 Ų58.514%0.14135%0.345CS..Hα-helixtrans-64.9-47.6175.6174.362.2000111.2Y43 L46 F51 F52 Y58 M59Y43-L55 HydrophobicContact CD1-CD2 3.79Å; Y43-L55 HydrophobicContact CD2-CD2 3.82Å; Y43-L55 HydrophobicContact CD2-CG 4Å; Y43-L55 HydrophobicContact CE1-CD2 4.13Å; Y43-L55 HydrophobicContact CE2-CD1 4.19Å; Y43-L55 HydrophobicContact CE2-CD2 4.14Å; Y43-L55 HydrophobicContact CE2-CG 4.07Å; Y43-L55 HydrophobicContact CG-CD2 3.65Å; Y43-L55 HydrophobicContact CG-CG 4.34Å; L46-L55 HydrophobicContact CD1-CD2 3.87Å; F51-L55 PolarHBondContact O-N 3.23Å; F52-L55 WeakPolarHBondContact O-CB 3.28Å; F52-L55 PolarHBondContact O-N 3.12Å; F52-L55 VanDerWaalsContact O-N 3.11Å; L55-Y58 PolarHBondContact O-N 3.24Å; L55-M59 HydrophobicContact CD1-CG 4.01Å; L55-M59 WeakPolarHBondContact O-CB 2.95Å; L55-M59 VanDerWaalsContact O-CG 3.29Å; L55-M59 WeakPolarHBondContact O-CG 3.48Å; L55-M59 PolarHBondContact O-N 2.73Å
56V98.1Very high97.4Very high5 Ų554.2 Ų54.23%0.0331%0.309CS..Hα-helixtrans-62.3-50.6177.8175.40000110.2E36 L39 Q40 F52 P53 Y58 M59 S60E36-V56 HydrophobicContact CB-CG1 3.94Å; E36-V56 HydrophobicContact CG-CG1 4.04Å; L39-V56 HydrophobicContact CB-CG1 4.27Å; Q40-V56 HydrophobicContact CG-CG1 4.21Å; Q40-V56 HydrophobicContact CG-CG2 4.02Å; F52-V56 HydrophobicContact CD1-CG2 4.41Å; F52-V56 HydrophobicContact CD2-CG2 4.43Å; F52-V56 HydrophobicContact CE1-CG2 4Å; F52-V56 HydrophobicContact CE2-CG2 4.02Å; F52-V56 HydrophobicContact CZ-CG2 3.81Å; F52-V56 PolarHBondContact O-N 3.28Å; P53-V56 PolarHBondContact O-N 3.27Å; V56-Y58 VanDerWaalsContact C-N 3.3Å; V56-Y58 PolarHBondContact O-N 2.91Å; V56-M59 PolarHBondContact O-N 3.07Å; V56-M59 VanDerWaalsContact O-N 3.15Å; V56-S60 WeakPolarHBondContact O-CB 3.45Å; V56-S60 PolarHBondContact O-N 3Å; V56-S60 PolarHBondContact O-OG 3.49Å; V56-S60 VanDerWaalsContact O-OG 3.05Å
57A98Very high97.6Very high52 Ų5252.6 Ų52.643%0.4330%0.3SS..Hα-helixtrans-59.8-38.4178.600000112.9P53 S60 S61P53-A57 WeakPolarHBondContact O-CB 3.26Å; P53-A57 PolarHBondContact O-N 2.9Å; A57-S60 WeakPolarHBondContact CA-OG 3.49Å; A57-S60 PolarHBondContact O-OG 3.21Å; A57-S61 WeakPolarHBondContact O-CB 3.22Å; A57-S61 PolarHBondContact O-N 2.99Å
58Y98.3Very high97.8Very high25 Ų2546.3 Ų46.310%0.09827%0.274CS..Hα-helixtrans-64.3-48.5174.5165.3-114000111.6K3 D5 K54 L55 V56 S60 S61 R105K3-Y58 HydrophobicContact CD-CE1 4.28Å; D5-Y58 VanDerWaalsContact CB-OH 3.25Å; D5-Y58 WeakPolarHBondContact CB-OH 3.44Å; D5-Y58 PolarHBondContact OD1-OH 3.11Å; D5-Y58 PolarHBondContact OD2-OH 2.9Å; K54-Y58 WeakPolarHBondContact O-CB 3.33Å; K54-Y58 PolarHBondContact O-N 3.16Å; L55-Y58 PolarHBondContact O-N 3.24Å; V56-Y58 VanDerWaalsContact C-N 3.3Å; V56-Y58 PolarHBondContact O-N 2.91Å; Y58-S60 VanDerWaalsContact C-N 3.31Å; Y58-S60 PolarHBondContact O-N 2.72Å; Y58-S61 WeakPolarHBondContact O-CB 3.39Å; Y58-S61 PolarHBondContact O-N 2.82Å; Y58-S61 VanDerWaalsContact O-N 3.15Å; Y58-S61 PolarHBondContact O-OG 3.37Å; Y58-R105 VanDerWaalsContact CD2-NH1 3.26Å
59M98.5Very high97.9Very high0 Ų042.2 Ų42.20%024%0.242CC..Hα-helixtrans-70.4-28.4-177.1-71.6-67.4-58.300112.6M1 K3 L39 Y43 L55 V56 S61 V64M1-M59 HydrophobicContact CE-CE 3.38Å; M1-M59 HydrophobicContact SD-CE 4.09Å; K3-M59 HydrophobicContact CB-SD 4.09Å; K3-M59 HydrophobicContact CD-SD 3.84Å; K3-M59 HydrophobicContact CG-CE 4.04Å; K3-M59 HydrophobicContact CG-SD 3.77Å; L39-M59 HydrophobicContact CD1-CB 3.64Å; L39-M59 HydrophobicContact CD2-CB 3.67Å; L39-M59 HydrophobicContact CD2-CE 4.26Å; L39-M59 HydrophobicContact CD2-CG 4.48Å; L39-M59 HydrophobicContact CG-CB 4.24Å; Y43-M59 HydrophobicContact CE2-CG 3.91Å; L55-M59 HydrophobicContact CD1-CG 4.01Å; L55-M59 WeakPolarHBondContact O-CB 2.95Å; L55-M59 VanDerWaalsContact O-CG 3.29Å; L55-M59 WeakPolarHBondContact O-CG 3.48Å; L55-M59 PolarHBondContact O-N 2.73Å; V56-M59 PolarHBondContact O-N 3.07Å; V56-M59 VanDerWaalsContact O-N 3.15Å; M59-S61 VanDerWaalsContact C-N 3.32Å; M59-V64 HydrophobicContact CE-CG1 4.02Å
60S98.1Very high98Very high19 Ų1943.7 Ų43.713%0.13325%0.246CC..THydrogen-bonded Turntrans-85.2-0.117364.80000113.4H33 V56 A57 Y58 G62H33-S60 PolarHBondContact NE2-O 2.91Å; V56-S60 WeakPolarHBondContact O-CB 3.45Å; V56-S60 PolarHBondContact O-N 3Å; V56-S60 PolarHBondContact O-OG 3.49Å; V56-S60 VanDerWaalsContact O-OG 3.05Å; A57-S60 WeakPolarHBondContact CA-OG 3.49Å; A57-S60 PolarHBondContact O-OG 3.21Å; Y58-S60 VanDerWaalsContact C-N 3.31Å; Y58-S60 PolarHBondContact O-N 2.72Å; S60-G62 VanDerWaalsContact C-N 3.28Å; S60-G62 PolarHBondContact O-N 3.38Å
61S98.4Very high98.1Very high81 Ų8139.3 Ų39.357%0.56622%0.22SC*.THydrogen-bonded Turntrans-75.9-11.6-177.869.80000114.6A57 Y58 M59A57-S61 WeakPolarHBondContact O-CB 3.22Å; A57-S61 PolarHBondContact O-N 2.99Å; Y58-S61 WeakPolarHBondContact O-CB 3.39Å; Y58-S61 PolarHBondContact O-N 2.82Å; Y58-S61 VanDerWaalsContact O-N 3.15Å; Y58-S61 PolarHBondContact O-OG 3.37Å; M59-S61 VanDerWaalsContact C-N 3.32Å
62G98.5Very high98.2Very high5 Ų542.5 Ų42.55%0.05223%0.229CC..SBendtrans-171.6-175.8-177.700000113.5S60S60-G62 VanDerWaalsContact C-N 3.28Å; S60-G62 PolarHBondContact O-N 3.38Å
63P98.8Very high98.2Very high38 Ų3847.3 Ų47.325%0.24725%0.25CS..EExtended strand (participates in β ladder)trans-67.8146.8-178.628.6-35.4000111.7P4 V7 M31 M32P4-P63 WeakPolarHBondContact CA-O 3.37Å; V7-P63 HydrophobicContact CB-CG 4.39Å; V7-P63 HydrophobicContact CG1-CG 3.84Å; V7-P63 WeakPolarHBondContact CG2-O 3.23Å; M31-P63 HydrophobicContact CG-CB 4.11Å; M31-P63 HydrophobicContact SD-CB 4.31Å; M32-P63 WeakPolarHBondContact O-CA 3.28Å
64V98.9Very high98.3Very high0 Ų044.4 Ų44.40%023%0.231CC..EExtended strand (participates in β ladder)trans-121.1157.9171.1-67.50000110M1 V2 P4 M31 M32 A34 M59 P66 W124M1-V64 HydrophobicContact CG-CB 4.17Å; M1-V64 HydrophobicContact SD-CB 3.9Å; M1-V64 HydrophobicContact SD-CG1 4.21Å; M1-V64 HydrophobicContact SD-CG2 4.04Å; V2-V64 WeakPolarHBondContact O-CA 3.3Å; V2-V64 WeakPolarHBondContact O-CB 3.5Å; P4-V64 HydrophobicContact CG-CG1 3.91Å; M31-V64 WeakPolarHBondContact CA-O 3.38Å; M32-V64 HydrophobicContact CG-CG2 4.06Å; M32-V64 PolarHBondContact N-O 2.7Å; M32-V64 WeakPolarHBondContact O-CG2 3.39Å; M32-V64 PolarHBondContact O-N 2.91Å; A34-V64 HydrophobicContact CB-CG2 4.13Å; M59-V64 HydrophobicContact CE-CG1 4.02Å; V64-P66 WeakPolarHBondContact O-CD 3.33Å; V64-W124 HydrophobicContact CG2-CH2 4.23Å; V64-W124 HydrophobicContact CG2-CZ3 4Å
65V98.9Very high98.3Very high3 Ų337.9 Ų37.92%0.01821%0.205CC..BIsolated β-bridgetrans-118.583.3172.9-171.70000108.9M1 V2 V7 V12 I29 K30 M31 M67M1-V65 CarbonylContact C-O 3.59Å; M1-V65 WeakPolarHBondContact CA-O 3.33Å; V2-V65 HydrophobicContact CB-CB 4.1Å; V2-V65 PolarHBondContact N-O 2.8Å; V2-V65 PolarHBondContact O-N 3.09Å; V7-V65 HydrophobicContact CG2-CG2 3.92Å; V12-V65 HydrophobicContact CG1-CG1 4.3Å; V12-V65 HydrophobicContact CG1-CG2 4.1Å; V12-V65 HydrophobicContact CG2-CG2 3.9Å; I29-V65 HydrophobicContact CD1-CG1 3.97Å; I29-V65 HydrophobicContact CG1-CG1 3.84Å; K30-V65 WeakPolarHBondContact O-CA 3.4Å; M31-V65 HydrophobicContact CB-CG2 4.41Å; M31-V65 HydrophobicContact CE-CG2 3.68Å; M31-V65 HydrophobicContact CG-CG2 4.41Å; V65-M67 HydrophobicContact CG1-CE 4.34Å; V65-M67 HydrophobicContact CG1-CG 4.08Å; V65-M67 HydrophobicContact CG1-SD 4.26Å
66P98.8Very high98.4Very high2 Ų241.8 Ų41.81%0.01322%0.222CC..  trans-63.3142.6166.429-37.1000109.9K30 M32 V64 W124 F125K30-P66 HydrophobicContact CG-CG 3.74Å; K30-P66 PolarHBondContact N-O 3.5Å; K30-P66 VanDerWaalsContact O-CD 3.24Å; K30-P66 WeakPolarHBondContact O-CD 3.4Å; M32-P66 HydrophobicContact CG-CG 4.22Å; M32-P66 HydrophobicContact SD-CG 4.08Å; V64-P66 WeakPolarHBondContact O-CD 3.33Å; P66-W124 HydrophobicContact CB-CD2 4.23Å; P66-W124 HydrophobicContact CB-CE3 3.76Å; P66-W124 HydrophobicContact CB-CZ3 4.32Å; P66-W124 HydrophobicContact CG-CE3 3.86Å; P66-W124 HydrophobicContact CG-CZ3 4.22Å; P66-F125 HydrophobicContact CB-CE2 3.88Å; P66-F125 HydrophobicContact CB-CZ 3.78Å; P66-F125 HydrophobicContact CG-CZ 4.09Å
67M98.9Very high98.4Very high24 Ų2443.7 Ų43.712%0.11823%0.232CC..EExtended strand (participates in β ladder)trans-147.4151.7-178.5-70.2172.7-75.900108.9V2 V15 I16 L26 A28 I29 V65 F69V2-M67 HydrophobicContact CG2-CE 3.68Å; V15-M67 HydrophobicContact CG1-CE 4.24Å; I16-M67 HydrophobicContact CD1-SD 4.07Å; I16-M67 HydrophobicContact CG1-CE 4.34Å; I16-M67 HydrophobicContact CG1-SD 3.51Å; I16-M67 VanDerWaalsContact CG1-SD 3.51Å; L26-M67 HydrophobicContact CD1-CB 4.19Å; L26-M67 HydrophobicContact CD1-CG 4.31Å; A28-M67 CarbonylContact O-C 3.23Å; A28-M67 VanDerWaalsContact O-CA 3.23Å; A28-M67 WeakPolarHBondContact O-CA 3.46Å; I29-M67 HydrophobicContact CB-CG 4.01Å; I29-M67 HydrophobicContact CD1-CG 3.84Å; I29-M67 HydrophobicContact CD1-SD 3.83Å; I29-M67 HydrophobicContact CG1-CG 3.66Å; I29-M67 HydrophobicContact CG1-SD 4.34Å; V65-M67 HydrophobicContact CG1-CE 4.34Å; V65-M67 HydrophobicContact CG1-CG 4.08Å; V65-M67 HydrophobicContact CG1-SD 4.26Å; M67-F69 HydrophobicContact CB-CD2 4.39Å; M67-F69 HydrophobicContact CB-CE2 3.96Å; M67-F69 HydrophobicContact CE-CE2 4.48Å; M67-F69 HydrophobicContact SD-CE2 3.99Å; M67-F69 HydrophobicContact SD-CZ 4.15Å
68V98.9Very high98.4Very high14 Ų1441.5 Ų41.59%0.08521%0.214CC..EExtended strand (participates in β ladder)trans-121.2123.8171.2-173.20000108.2V27 A28 I121 F125 L130V27-V68 HydrophobicContact CG2-CB 3.68Å; V27-V68 HydrophobicContact CG2-CG1 3.44Å; V27-V68 VanDerWaalsContact CG2-CG1 3.44Å; V27-V68 WeakPolarHBondContact CG2-O 3.23Å; V27-V68 PolarHBondContact N-O 2.91Å; A28-V68 HydrophobicContact CB-CB 4.06Å; A28-V68 HydrophobicContact CB-CG2 3.99Å; A28-V68 PolarHBondContact N-O 2.87Å; A28-V68 PolarHBondContact O-N 2.83Å; V68-I121 HydrophobicContact CG1-CD1 3.77Å; V68-I121 HydrophobicContact CG1-CG1 3.97Å; V68-I121 HydrophobicContact CG2-CG1 3.98Å; V68-I121 HydrophobicContact CG2-CG2 4.3Å; V68-F125 HydrophobicContact CG2-CD2 3.58Å; V68-F125 HydrophobicContact CG2-CE2 3.56Å; V68-F125 HydrophobicContact CG2-CG 4.37Å; V68-F125 HydrophobicContact CG2-CZ 4.33Å; V68-L130 HydrophobicContact CG2-CD2 4.17Å
69F98.8Very high98.4Very high28 Ų2842.9 Ų42.912%0.12322%0.22CC..EExtended strand (participates in β ladder)trans-112.3138.8174.3-72.6-81.6000109.7F19 K25 L26 M67 V74F19-F69 HydrophobicContact CB-CD1 3.79Å; F19-F69 HydrophobicContact CB-CD2 4.29Å; F19-F69 HydrophobicContact CB-CE1 3.37Å; F19-F69 HydrophobicContact CB-CE2 3.93Å; F19-F69 HydrophobicContact CB-CG 4.24Å; F19-F69 HydrophobicContact CB-CZ 3.44Å; F19-F69 VanDerWaalsContact CB-CZ 3.44Å; F19-F69 HydrophobicContact CD1-CB 4.29Å; F19-F69 HydrophobicContact CD1-CD1 4.19Å; F19-F69 AromaticContact CD1-CD2 3.75Å; F19-F69 HydrophobicContact CD1-CD2 3.75Å; F19-F69 HydrophobicContact CD1-CE1 4.48Å; F19-F69 HydrophobicContact CD1-CE2 4.06Å; F19-F69 AromaticContact CD1-CG 3.82Å; F19-F69 HydrophobicContact CD1-CG 3.82Å; F19-F69 HydrophobicContact CD1-CZ 4.42Å; F19-F69 HydrophobicContact CD2-CE2 4.08Å; F19-F69 HydrophobicContact CD2-CZ 4.31Å; F19-F69 HydrophobicContact CE1-CD2 4.19Å; F19-F69 HydrophobicContact CG-CD1 4.26Å; F19-F69 AromaticContact CG-CD2 3.95Å; F19-F69 HydrophobicContact CG-CD2 3.95Å; F19-F69 HydrophobicContact CG-CE1 4.09Å; F19-F69 AromaticContact CG-CE2 3.76Å; F19-F69 HydrophobicContact CG-CE2 3.76Å; F19-F69 HydrophobicContact CG-CG 4.19Å; F19-F69 AromaticContact CG-CZ 3.83Å; F19-F69 HydrophobicContact CG-CZ 3.83Å; K25-F69 CarbonylContact O-C 3.53Å; K25-F69 VanDerWaalsContact O-CA 3.31Å; K25-F69 WeakPolarHBondContact O-CA 3.4Å; L26-F69 HydrophobicContact CB-CD1 4.18Å; L26-F69 HydrophobicContact CB-CE1 3.87Å; L26-F69 HydrophobicContact CD1-CD1 4.14Å; L26-F69 HydrophobicContact CD1-CE1 3.7Å; L26-F69 HydrophobicContact CD1-CE2 4.21Å; L26-F69 HydrophobicContact CD1-CZ 3.74Å; L26-F69 HydrophobicContact CG-CE1 4.35Å; M67-F69 HydrophobicContact CB-CD2 4.39Å; M67-F69 HydrophobicContact CB-CE2 3.96Å; M67-F69 HydrophobicContact CE-CE2 4.48Å; M67-F69 HydrophobicContact SD-CE2 3.99Å; M67-F69 HydrophobicContact SD-CZ 4.15Å; F69-V74 HydrophobicContact CB-CG2 3.97Å
70E98.6Very high98.4Very high100 Ų10047.9 Ų47.947%0.46725%0.25SS..EExtended strand (participates in β ladder)trans-112.5144.4178-173.4-16812300110.1K25 V27K25-E70 HydrophobicContact CB-CB 4.28Å; K25-E70 VanDerWaalsContact CE-OE1 3.28Å; K25-E70 WeakPolarHBondContact CE-OE1 3.14Å; K25-E70 WeakPolarHBondContact CE-OE2 3.25Å; K25-E70 PolarHBondContact N-O 3.48Å; K25-E70 IonicContact NZ-OE1 2.92Å; K25-E70 PolarHBondContact NZ-OE1 3.18Å; K25-E70 IonicContact NZ-OE2 3.82Å; K25-E70 PolarHBondContact NZ-OE2 2.93Å; K25-E70 VanDerWaalsContact NZ-OE2 3.1Å; K25-E70 PolarHBondContact O-N 3.12Å; V27-E70 HydrophobicContact CG1-CB 3.85Å
71G97.6Very high98.4Very high27 Ų2748.7 Ų48.728%0.27825%0.252SS..SBendtrans156.3173.2170.500000113.3K73 V74G71-K73 PolarHBondContact O-N 3.24Å; G71-V74 WeakPolarHBondContact O-CB 3.25Å; G71-V74 WeakPolarHBondContact O-CG1 3.26Å; G71-V74 PolarHBondContact O-N 2.99Å
72R96.8Very high98.4Very high171 Ų17145.1 Ų45.165%0.64523%0.227SC*.THydrogen-bonded Turntrans-58.2124.3-178.9-172.2176.7-178.4-1761.7110.8Y24 V74 E143Y24-R72 PolarHBondContact OH-O 3.34Å; R72-V74 PolarHBondContact O-N 2.68Å; R72-V74 VanDerWaalsContact O-N 3.12Å; R72-E143 IonicContact NH1-OE1 3.59Å
73K97.5Very high98.4Very high118 Ų11845.3 Ų45.351%0.51323%0.229SC..THydrogen-bonded Turntrans52.129.6-179.7-65.1-178.4154.1-130.80114G71 V75 E76 N77G71-K73 PolarHBondContact O-N 3.24Å; K73-V75 PolarHBondContact O-N 2.9Å; K73-V75 VanDerWaalsContact O-N 3.16Å; K73-E76 WeakPolarHBondContact CD-OE2 3.41Å; K73-E76 IonicContact NZ-OE1 3.21Å; K73-E76 IonicContact NZ-OE2 2.71Å; K73-E76 PolarHBondContact NZ-OE2 2.84Å; K73-E76 PolarHBondContact O-N 2.95Å; K73-N77 WeakPolarHBondContact O-CB 3.46Å; K73-N77 PolarHBondContact O-N 2.74Å
74V98.5Very high98.4Very high26 Ų2645.4 Ų45.416%0.15823%0.233CC..Hα-helixtrans-58.3-31.9-173.765.90000113.6Y24 F69 G71 R72 G78Y24-V74 HydrophobicContact CD1-CB 3.87Å; Y24-V74 HydrophobicContact CD1-CG2 3.56Å; Y24-V74 HydrophobicContact CD2-CG2 4.19Å; Y24-V74 HydrophobicContact CE1-CB 3.61Å; Y24-V74 HydrophobicContact CE1-CG2 3.69Å; Y24-V74 HydrophobicContact CE2-CG2 4.27Å; Y24-V74 HydrophobicContact CG-CG2 3.86Å; F69-V74 HydrophobicContact CB-CG2 3.97Å; G71-V74 WeakPolarHBondContact O-CB 3.25Å; G71-V74 WeakPolarHBondContact O-CG1 3.26Å; G71-V74 PolarHBondContact O-N 2.99Å; R72-V74 PolarHBondContact O-N 2.68Å; R72-V74 VanDerWaalsContact O-N 3.12Å; V74-G78 VanDerWaalsContact O-CA 3.22Å; V74-G78 WeakPolarHBondContact O-CA 3.38Å; V74-G78 PolarHBondContact O-N 3.01Å
75V98.6Very high98.2Very high31 Ų3149.5 Ų49.519%0.18826%0.258CS..Hα-helixtrans-66.8-54.5176-179.60000111.2K73 R79 T114 A117K73-V75 PolarHBondContact O-N 2.9Å; K73-V75 VanDerWaalsContact O-N 3.16Å; V75-R79 WeakPolarHBondContact O-CB 3.16Å; V75-R79 VanDerWaalsContact O-CG 3.29Å; V75-R79 WeakPolarHBondContact O-CG 3.39Å; V75-R79 PolarHBondContact O-N 3.13Å; V75-T114 HydrophobicContact CG2-CG2 4.24Å; V75-A117 HydrophobicContact CG2-CB 3.88Å
76E98.3Very high98Very high109 Ų10954.9 Ų54.951%0.50928%0.281SS..Hα-helixtrans-61.3-53.7-179.9-176.2-172.4174.700111.1K73 G78 R79 T80K73-E76 WeakPolarHBondContact CD-OE2 3.41Å; K73-E76 IonicContact NZ-OE1 3.21Å; K73-E76 IonicContact NZ-OE2 2.71Å; K73-E76 PolarHBondContact NZ-OE2 2.84Å; K73-E76 PolarHBondContact O-N 2.95Å; E76-G78 PolarHBondContact O-N 3.03Å; E76-R79 WeakPolarHBondContact O-CB 3.21Å; E76-R79 PolarHBondContact O-N 2.87Å; E76-T80 PolarHBondContact O-N 3.08Å; E76-T80 VanDerWaalsContact O-N 3.12Å; E76-T80 PolarHBondContact O-OG1 3.28Å
77N98.2Very high97.8Very high45 Ų4555.1 Ų55.124%0.24128%0.283CS..Hα-helixtrans-70.5-34.4-177.6-73.1-15.4000112.4Y24 K73 R79 T80 M81Y24-N77 WeakPolarHBondContact OH-CB 3.44Å; Y24-N77 PolarHBondContact OH-ND2 3.17Å; Y24-N77 VanDerWaalsContact OH-ND2 3.17Å; K73-N77 WeakPolarHBondContact O-CB 3.46Å; K73-N77 PolarHBondContact O-N 2.74Å; N77-R79 VanDerWaalsContact C-N 3.34Å; N77-T80 WeakPolarHBondContact O-CB 3.4Å; N77-T80 PolarHBondContact O-N 3.12Å; N77-M81 WeakPolarHBondContact O-CG 3.4Å; N77-M81 PolarHBondContact O-N 3.15Å
78G98.4Very high97.6Very high5 Ų560.7 Ų60.75%0.05231%0.309CS..Hα-helixtrans-60-47.2172.400000110.4V74 E76 T80 M81 L82V74-G78 VanDerWaalsContact O-CA 3.22Å; V74-G78 WeakPolarHBondContact O-CA 3.38Å; V74-G78 PolarHBondContact O-N 3.01Å; E76-G78 PolarHBondContact O-N 3.03Å; G78-T80 VanDerWaalsContact C-N 3.26Å; G78-T80 PolarHBondContact O-N 3.29Å; G78-M81 WeakPolarHBondContact O-CB 3.4Å; G78-M81 PolarHBondContact O-N 3.06Å; G78-M81 VanDerWaalsContact O-N 3.08Å; G78-L82 WeakPolarHBondContact O-CD1 3.15Å; G78-L82 PolarHBondContact O-N 2.96Å
79R98.4Very high97.6Very high55 Ų5563.2 Ų63.221%0.20833%0.331CS..Hα-helixtrans-55.4-40.3174.2-80.6-93.433.5119.47.7112.6V75 E76 N77 L82 G83 G110 S111V75-R79 WeakPolarHBondContact O-CB 3.16Å; V75-R79 VanDerWaalsContact O-CG 3.29Å; V75-R79 WeakPolarHBondContact O-CG 3.39Å; V75-R79 PolarHBondContact O-N 3.13Å; E76-R79 WeakPolarHBondContact O-CB 3.21Å; E76-R79 PolarHBondContact O-N 2.87Å; N77-R79 VanDerWaalsContact C-N 3.34Å; R79-L82 PolarHBondContact O-N 2.75Å; R79-G83 PolarHBondContact NH2-O 3.23Å; R79-G83 PolarHBondContact O-N 2.97Å; R79-G110 PolarHBondContact NH1-O 2.75Å; R79-S111 WeakPolarHBondContact CD-O 3.44Å; R79-S111 VanDerWaalsContact CG-O 3.23Å; R79-S111 WeakPolarHBondContact CG-O 3.29Å
80T98.3Very high97.5Very high105 Ų10562.5 Ų62.564%0.64433%0.329SS*.Hα-helixtrans-65.6-45173.7-63.10000112.3E76 N77 G78 L82 G83E76-T80 PolarHBondContact O-N 3.08Å; E76-T80 VanDerWaalsContact O-N 3.12Å; E76-T80 PolarHBondContact O-OG1 3.28Å; N77-T80 WeakPolarHBondContact O-CB 3.4Å; N77-T80 PolarHBondContact O-N 3.12Å; G78-T80 VanDerWaalsContact C-N 3.26Å; G78-T80 PolarHBondContact O-N 3.29Å; T80-L82 VanDerWaalsContact C-N 3.28Å; T80-L82 PolarHBondContact O-N 2.88Å; T80-G83 PolarHBondContact O-N 3.49Å; T80-G83 VanDerWaalsContact O-N 3.14Å
81M98.6Very high97.5Very high35 Ų3562.2 Ų62.217%0.17234%0.337CS..Hα-helixtrans-62.3-34.5176.7-70.4171.862.500112.9R18 F19 R22 Y24 N77 G78 G83 S94 I95R18-M81 HydrophobicContact CB-CE 4.11Å; R18-M81 VanDerWaalsContact O-CE 3.23Å; R18-M81 WeakPolarHBondContact O-CE 3.49Å; F19-M81 HydrophobicContact CD1-CE 4.39Å; F19-M81 HydrophobicContact CD2-CE 4.25Å; F19-M81 HydrophobicContact CE2-CE 4.47Å; F19-M81 HydrophobicContact CG-CE 4.21Å; R22-M81 HydrophobicContact CB-CE 4.04Å; R22-M81 HydrophobicContact CB-SD 4.12Å; R22-M81 HydrophobicContact CG-CE 4.39Å; R22-M81 HydrophobicContact CG-SD 3.81Å; Y24-M81 HydrophobicContact CD2-SD 4.35Å; Y24-M81 HydrophobicContact CE2-SD 3.89Å; N77-M81 WeakPolarHBondContact O-CG 3.4Å; N77-M81 PolarHBondContact O-N 3.15Å; G78-M81 WeakPolarHBondContact O-CB 3.4Å; G78-M81 PolarHBondContact O-N 3.06Å; G78-M81 VanDerWaalsContact O-N 3.08Å; M81-G83 VanDerWaalsContact C-N 3.31Å; M81-S94 WeakPolarHBondContact O-CA 3.25Å; M81-I95 PolarHBondContact O-N 2.63Å
82L98.6Very high97.5Very high6 Ų666.9 Ų66.93%0.03136%0.362CS..Hα-helixtrans-66.2-34.5176.3-89.669000112.1F19 G78 R79 T80 I95 R96 V108F19-L82 HydrophobicContact CE2-CD1 4.04Å; F19-L82 HydrophobicContact CZ-CD1 3.59Å; G78-L82 WeakPolarHBondContact O-CD1 3.15Å; G78-L82 PolarHBondContact O-N 2.96Å; R79-L82 PolarHBondContact O-N 2.75Å; T80-L82 VanDerWaalsContact C-N 3.28Å; T80-L82 PolarHBondContact O-N 2.88Å; L82-I95 HydrophobicContact CD1-CD1 4.39Å; L82-R96 WeakPolarHBondContact O-CB 3.41Å; L82-R96 WeakPolarHBondContact O-CD 3.4Å; L82-R96 VanDerWaalsContact O-CG 3.26Å; L82-R96 WeakPolarHBondContact O-CG 3.23Å; L82-R96 PolarHBondContact O-N 3.25Å; L82-V108 HydrophobicContact CB-CG2 4.34Å; L82-V108 HydrophobicContact CD2-CB 4.22Å; L82-V108 HydrophobicContact CD2-CG2 3.96Å; L82-V108 HydrophobicContact CG-CB 4.29Å; L82-V108 HydrophobicContact CG-CG2 3.73Å
83G98.5Very high97.5Very high10 Ų1061.3 Ų61.310%0.10336%0.358CS..  trans85.2176.6-169.600000113.1R79 T80 M81 R96R79-G83 PolarHBondContact NH2-O 3.23Å; R79-G83 PolarHBondContact O-N 2.97Å; T80-G83 PolarHBondContact O-N 3.49Å; T80-G83 VanDerWaalsContact O-N 3.14Å; M81-G83 VanDerWaalsContact C-N 3.31Å; G83-R96 PolarHBondContact O-NH1 2.99Å
84A97.6Very high97.6Very high39 Ų3956.1 Ų56.132%0.32234%0.337SS..  trans-59.6157.2179.800000112K86 A89 S90 R96A84-K86 VanDerWaalsContact C-N 3.3Å; A84-K86 PolarHBondContact O-N 3.4Å; A84-A89 HydrophobicContact CB-CB 3.95Å; A84-A89 WeakPolarHBondContact CB-O 3.42Å; A84-S90 PolarHBondContact N-OG 3.43Å; A84-S90 PolarHBondContact O-OG 2.85Å; A84-R96 VanDerWaalsContact C-NH1 3.3Å; A84-R96 WeakPolarHBondContact O-CD 3.39Å; A84-R96 PolarHBondContact O-NH1 3.42Å
85T94.7Very high97.6Very high86 Ų8655 Ų5553%0.52833%0.33SS..SBendtrans-63.2-37.8179.3-63.50000112.4R96 V103 N106T85-R96 VanDerWaalsContact CA-NH1 3.32Å; T85-V103 HydrophobicContact CG2-CG2 4.37Å; T85-N106 PolarHBondContact O-ND2 2.94Å; T85-N106 VanDerWaalsContact O-ND2 3.07Å
86K95.5Very high97.6Very high117 Ų11753.7 Ų53.751%0.50932%0.322SS..SBendtrans-84.5120.5169.3-65.2-175.8173.3-167.30109.3A84 E88 A89 S90 V103A84-K86 VanDerWaalsContact C-N 3.3Å; A84-K86 PolarHBondContact O-N 3.4Å; K86-E88 HydrophobicContact CB-CG 4.08Å; K86-E88 PolarHBondContact O-N 2.93Å; K86-A89 PolarHBondContact O-N 3.42Å; K86-A89 VanDerWaalsContact O-N 3.12Å; K86-S90 PolarHBondContact O-OG 3.39Å; K86-V103 HydrophobicContact CG-CG2 4.18Å
87P94.8Very high97.6Very high7 Ų749.9 Ų49.95%0.04531%0.312CS..G310 helixtrans-57.2-35.7179.3-28.337.5000113.6A89 S90 C100 N106P87-A89 PolarHBondContact O-N 2.74Å; P87-A89 VanDerWaalsContact O-N 3.08Å; P87-S90 VanDerWaalsContact O-CB 3.25Å; P87-S90 WeakPolarHBondContact O-CB 3.48Å; P87-S90 PolarHBondContact O-N 2.81Å; P87-C100 HydrophobicContact CB-CB 3.64Å; P87-C100 WeakPolarHBondContact CB-O 3.32Å; P87-C100 HydrophobicContact CG-CB 3.42Å; P87-C100 VanDerWaalsContact CG-CB 3.42Å; P87-N106 HydrophobicContact CG-CB 4.18Å
88E95.2Very high97.6Very high141 Ų14151 Ų5166%0.65932%0.318SS*.G310 helixtrans-58.5-23.5177.769.7-129.5-145.500114.5K86K86-E88 HydrophobicContact CB-CG 4.08Å; K86-E88 PolarHBondContact O-N 2.93Å
89A97.3Very high97.6Very high66 Ų6653.5 Ų53.555%0.54533%0.326SS..G310 helixtrans-102.36177.800000112.5A84 K86 P87A84-A89 HydrophobicContact CB-CB 3.95Å; A84-A89 WeakPolarHBondContact CB-O 3.42Å; K86-A89 PolarHBondContact O-N 3.42Å; K86-A89 VanDerWaalsContact O-N 3.12Å; P87-A89 PolarHBondContact O-N 2.74Å; P87-A89 VanDerWaalsContact O-N 3.08Å
90S97.7Very high97.6Very high14 Ų1451.5 Ų51.510%0.09832%0.32CS..PPolyproline II helixtrans-89.2128.7179.5-61.50000110.3A84 K86 P87 S94A84-S90 PolarHBondContact N-OG 3.43Å; A84-S90 PolarHBondContact O-OG 2.85Å; K86-S90 PolarHBondContact O-OG 3.39Å; P87-S90 VanDerWaalsContact O-CB 3.25Å; P87-S90 WeakPolarHBondContact O-CB 3.48Å; P87-S90 PolarHBondContact O-N 2.81Å; S90-S94 WeakPolarHBondContact CB-OG 2.95Å
91C97.6Very high97.5Very high94 Ų9454.7 Ų54.764%0.63533%0.328SS*.PPolyproline II helixtrans-66147.2176.7-60.50000111.4S94C91-S94 WeakPolarHBondContact O-CB 3.5Å; C91-S94 PolarHBondContact O-N 2.87Å; C91-S94 VanDerWaalsContact O-N 3.15Å; C91-S94 PolarHBondContact O-OG 3.36Å
92P98.1Very high97.4Very high124 Ų12458.1 Ų58.181%0.80535%0.347SS*.THydrogen-bonded Turntrans-51.2140.7165.7-25.634.9000111.5S94P92-S94 VanDerWaalsContact C-N 3.34Å
93G97.9Very high97.3Very high54 Ų5461.4 Ų61.456%0.55737%0.367SS*.THydrogen-bonded Turntrans90.7-16.3-173.900000114.5R18 D98R18-G93 PolarHBondContact NH1-O 3.4Å; G93-D98 WeakPolarHBondContact CA-OD1 3.37Å; G93-D98 VanDerWaalsContact CA-OD2 3.28Å; G93-D98 WeakPolarHBondContact CA-OD2 3.5Å; G93-D98 PolarHBondContact N-OD1 3.38Å
94S98.6Very high97.1Very high10 Ų1062.8 Ų62.87%0.0738%0.381CS..SBendtrans-80.4153.8167.8710000110.9M81 S90 C91 P92 R96 G97 D98M81-S94 WeakPolarHBondContact O-CA 3.25Å; S90-S94 WeakPolarHBondContact CB-OG 2.95Å; C91-S94 WeakPolarHBondContact O-CB 3.5Å; C91-S94 PolarHBondContact O-N 2.87Å; C91-S94 VanDerWaalsContact O-N 3.15Å; C91-S94 PolarHBondContact O-OG 3.36Å; P92-S94 VanDerWaalsContact C-N 3.34Å; S94-R96 VanDerWaalsContact C-N 3.26Å; S94-R96 PolarHBondContact O-N 3.41Å; S94-G97 PolarHBondContact O-N 2.84Å; S94-G97 VanDerWaalsContact O-N 3.17Å; S94-G97 PolarHBondContact OG-N 2.97Å; S94-D98 WeakPolarHBondContact O-CB 3.49Å; S94-D98 VanDerWaalsContact O-CG 3.28Å; S94-D98 PolarHBondContact O-N 3.13Å
95I98.8Very high97.1Very high1 Ų166.9 Ų66.91%0.00539%0.388CS..Hα-helixtrans-56.4-43.5-178.4-67.1167.9000111.1V15 F19 M81 L82 Y99 V107 V108V15-I95 HydrophobicContact CG1-CD1 4.26Å; V15-I95 HydrophobicContact CG2-CD1 4.37Å; V15-I95 HydrophobicContact CG2-CG2 4.14Å; F19-I95 HydrophobicContact CE2-CD1 4.13Å; M81-I95 PolarHBondContact O-N 2.63Å; L82-I95 HydrophobicContact CD1-CD1 4.39Å; I95-Y99 HydrophobicContact CG2-CD2 4.19Å; I95-Y99 WeakPolarHBondContact O-CB 3.46Å; I95-Y99 VanDerWaalsContact O-CD2 3.28Å; I95-Y99 WeakPolarHBondContact O-CD2 3.49Å; I95-Y99 PolarHBondContact O-N 3.07Å; I95-Y99 VanDerWaalsContact O-N 3.07Å; I95-V107 HydrophobicContact CG2-CG1 4.49Å; I95-V108 HydrophobicContact CB-CG2 4.34Å; I95-V108 HydrophobicContact CG2-CG1 4.01Å; I95-V108 HydrophobicContact CG2-CG2 3.76Å
96R98.7Very high97.3Very high5 Ų563 Ų632%0.01936%0.364CS..Hα-helixtrans-75.7-35.4179.3-70.1170.1-174.9158.2-5.7113L82 G83 A84 T85 S94 D98 C100 N106 V108L82-R96 WeakPolarHBondContact O-CB 3.41Å; L82-R96 WeakPolarHBondContact O-CD 3.4Å; L82-R96 VanDerWaalsContact O-CG 3.26Å; L82-R96 WeakPolarHBondContact O-CG 3.23Å; L82-R96 PolarHBondContact O-N 3.25Å; G83-R96 PolarHBondContact O-NH1 2.99Å; A84-R96 VanDerWaalsContact C-NH1 3.3Å; A84-R96 WeakPolarHBondContact O-CD 3.39Å; A84-R96 PolarHBondContact O-NH1 3.42Å; T85-R96 VanDerWaalsContact CA-NH1 3.32Å; S94-R96 VanDerWaalsContact C-N 3.26Å; S94-R96 PolarHBondContact O-N 3.41Å; R96-D98 VanDerWaalsContact C-N 3.3Å; R96-D98 PolarHBondContact O-N 3.41Å; R96-C100 HydrophobicContact CB-CB 4.24Å; R96-C100 WeakPolarHBondContact O-CA 3.25Å; R96-C100 VanDerWaalsContact O-CB 3.28Å; R96-C100 WeakPolarHBondContact O-CB 3.39Å; R96-C100 PolarHBondContact O-N 3.37Å; R96-N106 HydrophobicContact CG-CB 4.37Å; R96-N106 WeakPolarHBondContact CG-O 3.29Å; R96-N106 PolarHBondContact NE-O 3Å; R96-V108 HydrophobicContact CG-CG2 4.22Å; R96-V108 PolarHBondContact NH2-O 3.3Å
97G98.3Very high97.4Very high29 Ų2957.4 Ų57.430%0.29934%0.34SS..Hα-helixtrans-62.9-38.1175.100000112.2S94S94-G97 PolarHBondContact O-N 2.84Å; S94-G97 VanDerWaalsContact O-N 3.17Å; S94-G97 PolarHBondContact OG-N 2.97Å
98D98.6Very high97.6Very high68 Ų6857.3 Ų57.336%0.36434%0.339SS..Hα-helixtrans-83.4-30.3-177.9-62.4-22.3000113R18 G93 S94 R96R18-D98 IonicContact CZ-OD2 2.85Å; R18-D98 IonicContact NH1-OD2 3.89Å; R18-D98 PolarHBondContact NH1-OD2 3.33Å; R18-D98 IonicContact NH2-OD2 3.93Å; R18-D98 PolarHBondContact NH2-OD2 2.85Å; G93-D98 WeakPolarHBondContact CA-OD1 3.37Å; G93-D98 VanDerWaalsContact CA-OD2 3.28Å; G93-D98 WeakPolarHBondContact CA-OD2 3.5Å; G93-D98 PolarHBondContact N-OD1 3.38Å; S94-D98 WeakPolarHBondContact O-CB 3.49Å; S94-D98 VanDerWaalsContact O-CG 3.28Å; S94-D98 PolarHBondContact O-N 3.13Å; R96-D98 VanDerWaalsContact C-N 3.3Å; R96-D98 PolarHBondContact O-N 3.41Å
99Y98.4Very high97.7Very high57 Ų5752.1 Ų52.122%0.22432%0.315CS..Hα-helixtrans-123.7-4.1-167.6-55.2-53.2000115.7R9 L11 E14 R18 I95R9-Y99 PolarHBondContact NH1-O 3.46Å; R9-Y99 PolarHBondContact NH2-O 3.18Å; L11-Y99 HydrophobicContact CD1-CG 4.15Å; L11-Y99 HydrophobicContact CD2-CD1 4.18Å; L11-Y99 HydrophobicContact CD2-CE1 4.41Å; L11-Y99 HydrophobicContact CD2-CG 4.28Å; E14-Y99 HydrophobicContact CG-CD2 4.5Å; E14-Y99 HydrophobicContact CG-CE2 3.44Å; E14-Y99 VanDerWaalsContact CG-CE2 3.44Å; E14-Y99 VanDerWaalsContact CG-CZ 3.5Å; E14-Y99 WeakPolarHBondContact CG-OH 3.15Å; E14-Y99 PolarHBondContact OE1-OH 3.19Å; R18-Y99 VanDerWaalsContact NH2-CZ 3.26Å; R18-Y99 PolarHBondContact NH2-OH 3.1Å; I95-Y99 HydrophobicContact CG2-CD2 4.19Å; I95-Y99 WeakPolarHBondContact O-CB 3.46Å; I95-Y99 VanDerWaalsContact O-CD2 3.28Å; I95-Y99 WeakPolarHBondContact O-CD2 3.49Å; I95-Y99 PolarHBondContact O-N 3.07Å; I95-Y99 VanDerWaalsContact O-N 3.07Å
100C98.3Very high97.8Very high14 Ų1450 Ų5010%0.09530%0.299CS..  trans-124148.1-174.1-53.40000111.8P87 R96 N106 V107P87-C100 HydrophobicContact CB-CB 3.64Å; P87-C100 WeakPolarHBondContact CB-O 3.32Å; P87-C100 HydrophobicContact CG-CB 3.42Å; P87-C100 VanDerWaalsContact CG-CB 3.42Å; R96-C100 HydrophobicContact CB-CB 4.24Å; R96-C100 WeakPolarHBondContact O-CA 3.25Å; R96-C100 VanDerWaalsContact O-CB 3.28Å; R96-C100 WeakPolarHBondContact O-CB 3.39Å; R96-C100 PolarHBondContact O-N 3.37Å; C100-N106 VanDerWaalsContact SG-CA 3.55Å; C100-V107 WeakPolarHBondContact SG-CG2 3.46Å
101Q96.9Very high97.8Very high171 Ų17150.4 Ų50.480%0.79930%0.302SS*.SBendtrans-116.7-46173.3-62.8-179.423.800110.1
102D96.6Very high97.8Very high107 Ų10751.5 Ų51.557%0.57230%0.301SS*.SBendtrans-104.6142.6-176.5-62.8-64.8000113.9G104 R105D102-G104 PolarHBondContact O-N 2.61Å; D102-R105 HydrophobicContact CB-CB 4.47Å; D102-R105 CarbonylContact O-C 3.52Å; D102-R105 VanDerWaalsContact O-C 3.23Å; D102-R105 PolarHBondContact O-N 3.15Å
103V95.2Very high97.8Very high76 Ų7647.5 Ų47.546%0.46128%0.276SS..G310 helixtrans-59-32.9176.266.60000113.3T85 K86 R105T85-V103 HydrophobicContact CG2-CG2 4.37Å; K86-V103 HydrophobicContact CG-CG2 4.18Å; V103-R105 VanDerWaalsContact C-N 3.26Å; V103-R105 PolarHBondContact O-N 3.18Å
104G95.1Very high97.8Very high38 Ų3849.8 Ų49.839%0.39228%0.28SS..G310 helixtrans-76.7-8.3177.100000114.5D102D102-G104 PolarHBondContact O-N 2.61Å
105R97.5Very high97.7Very high126 Ų12656.8 Ų56.848%0.47531%0.311SS..G310 helixtrans-135.758.7-179.3-63.5-64.4-178.1-86.3-1.1109.7D5 Y58 D102 V103D5-R105 VanDerWaalsContact OD2-CA 3.28Å; D5-R105 WeakPolarHBondContact OD2-CA 3.44Å; Y58-R105 VanDerWaalsContact CD2-NH1 3.26Å; D102-R105 HydrophobicContact CB-CB 4.47Å; D102-R105 CarbonylContact O-C 3.52Å; D102-R105 VanDerWaalsContact O-C 3.23Å; D102-R105 PolarHBondContact O-N 3.15Å; V103-R105 VanDerWaalsContact C-N 3.26Å; V103-R105 PolarHBondContact O-N 3.18Å
106N97.8Very high97.7Very high4 Ų457.7 Ų57.72%0.02132%0.318CS..  trans-102.723.2-172.372.8-8.4000114.8K3 D5 T85 P87 R96 C100 V108K3-N106 PolarHBondContact NZ-OD1 3.45Å; D5-N106 PolarHBondContact OD2-N 2.97Å; T85-N106 PolarHBondContact O-ND2 2.94Å; T85-N106 VanDerWaalsContact O-ND2 3.07Å; P87-N106 HydrophobicContact CG-CB 4.18Å; R96-N106 HydrophobicContact CG-CB 4.37Å; R96-N106 WeakPolarHBondContact CG-O 3.29Å; R96-N106 PolarHBondContact NE-O 3Å; C100-N106 VanDerWaalsContact SG-CA 3.55Å; N106-V108 PolarHBondContact O-N 3.29Å
107V98.2Very high97.7Very high0 Ų058 Ų580%032%0.321CS..  trans61.6-39.7164.9178.30000117.7K3 D5 R9 L11 I95 C100K3-V107 WeakPolarHBondContact CB-O 3.33Å; K3-V107 PolarHBondContact N-O 3.22Å; D5-V107 WeakPolarHBondContact OD1-CA 3.4Å; D5-V107 PolarHBondContact OD1-N 2.87Å; D5-V107 WeakPolarHBondContact OD2-CA 3.25Å; D5-V107 PolarHBondContact OD2-N 2.92Å; R9-V107 VanDerWaalsContact NH1-CG2 3.27Å; L11-V107 HydrophobicContact CB-CG1 4.33Å; L11-V107 HydrophobicContact CD1-CG1 3.85Å; L11-V107 HydrophobicContact CD1-CG2 3.91Å; I95-V107 HydrophobicContact CG2-CG1 4.49Å; C100-V107 WeakPolarHBondContact SG-CG2 3.46Å
108V98.6Very high97.7Very high4 Ų461.4 Ų61.42%0.02433%0.333CS..BIsolated β-bridgetrans-135.8143.5-169.6-740000112.6M1 K3 V15 L82 I95 R96 N106M1-V108 CarbonylContact O-C 3.54Å; M1-V108 WeakPolarHBondContact O-CA 3.12Å; K3-V108 WeakPolarHBondContact CE-O 3.36Å; V15-V108 HydrophobicContact CG1-CG1 4Å; V15-V108 HydrophobicContact CG2-CG1 3.74Å; L82-V108 HydrophobicContact CB-CG2 4.34Å; L82-V108 HydrophobicContact CD2-CB 4.22Å; L82-V108 HydrophobicContact CD2-CG2 3.96Å; L82-V108 HydrophobicContact CG-CB 4.29Å; L82-V108 HydrophobicContact CG-CG2 3.73Å; I95-V108 HydrophobicContact CB-CG2 4.34Å; I95-V108 HydrophobicContact CG2-CG1 4.01Å; I95-V108 HydrophobicContact CG2-CG2 3.76Å; R96-V108 HydrophobicContact CG-CG2 4.22Å; R96-V108 PolarHBondContact NH2-O 3.3Å; N106-V108 PolarHBondContact O-N 3.29Å
109H98.5Very high97.6Very high33 Ų3363 Ų6315%0.15333%0.334CS..  trans-111.3145.4163.4172.576.4000109.8M1 H42 E120M1-H109 HydrophobicContact CB-CB 4.35Å; M1-H109 HydrophobicContact CE-CB 3.96Å; M1-H109 PolarHBondContact N-O 2.71Å; M1-H109 PolarHBondContact O-N 3.04Å; H42-H109 AromaticContact CE1-CD2 3.81Å; H42-H109 AromaticContact CE1-CE1 3.98Å; H42-H109 AromaticContact CE1-NE2 3.39Å; H42-H109 PolarHBondContact CE1-NE2 3.07Å; H42-H109 AromaticContact NE2-CD2 3.67Å; H42-H109 AromaticContact NE2-CE1 3.66Å; H42-H109 AromaticContact NE2-NE2 3.43Å; H42-H109 PolarHBondContact NE2-NE2 3.14Å; H109-E120 IonicContact CD2-OE2 2.81Å; H109-E120 IonicContact CE1-OE1 2.73Å; H109-E120 IonicContact CE1-OE2 3.7Å; H109-E120 IonicContact NE2-OE1 3.57Å; H109-E120 IonicContact NE2-OE2 3.34Å; H109-E120 PolarHBondContact NE2-OE2 3.04Å
110G98.2Very high97.7Very high20 Ų2061.1 Ų61.121%0.20633%0.327CS..  trans-153.6137.4172.500000109.3R79R79-G110 PolarHBondContact NH1-O 2.75Å
111S98.3Very high97.7Very high24 Ų2462.5 Ų62.517%0.16833%0.333CS..  trans-56.4145.1-176.7-40.40000111.3R79 A117 E120R79-S111 WeakPolarHBondContact CD-O 3.44Å; R79-S111 VanDerWaalsContact CG-O 3.23Å; R79-S111 WeakPolarHBondContact CG-O 3.29Å; S111-A117 WeakPolarHBondContact OG-CA 3.48Å; S111-E120 WeakPolarHBondContact CB-OE2 3.14Å; S111-E120 PolarHBondContact OG-OE2 2.64Å
112D96.8Very high97.7Very high116 Ų11660.2 Ų60.262%0.6233%0.326SS*.SBendtrans-91.9-14.9-174.35811.8000114.2S116D112-S116 WeakPolarHBondContact OD1-CB 3.46Å; D112-S116 PolarHBondContact OD1-OG 2.91Å
113S97.8Very high97.8Very high40 Ų4057.6 Ų57.628%0.2831%0.312SS..SBendtrans-151.7162.1-177.662.30000110.1E115 S116 A117S113-E115 PolarHBondContact O-N 3.1Å; S113-S116 PolarHBondContact O-N 3.47Å; S113-S116 WeakPolarHBondContact OG-CB 3.33Å; S113-S116 PolarHBondContact OG-N 2.95Å; S113-S116 PolarHBondContact OG-OG 3.06Å; S113-S116 VanDerWaalsContact OG-OG 3.14Å; S113-A117 WeakPolarHBondContact O-CB 3.41Å; S113-A117 PolarHBondContact O-N 3.33Å
114T97.9Very high98Very high103 Ų10354.7 Ų54.763%0.63229%0.293SS*.Hα-helixtrans-61.4-34.1173.339.90000111.9V75 A117 N118V75-T114 HydrophobicContact CG2-CG2 4.24Å; T114-A117 PolarHBondContact O-N 3.41Å; T114-N118 PolarHBondContact O-N 2.95Å; T114-N118 PolarHBondContact O-ND2 2.99Å
115E98Very high98.2Very high156 Ų15653.4 Ų53.473%0.72928%0.276SS*.Hα-helixtrans-65-50.9175.3-172.3172.2-175.800111.5S113 A117 N118 R119S113-E115 PolarHBondContact O-N 3.1Å; E115-A117 VanDerWaalsContact C-N 3.28Å; E115-A117 PolarHBondContact O-N 3.28Å; E115-N118 PolarHBondContact O-N 2.98Å; E115-R119 PolarHBondContact O-N 3.41Å; E115-R119 VanDerWaalsContact O-N 3.1Å
116S97.8Very high98.2Very high21 Ų2149.5 Ų49.515%0.14727%0.268CS..Hα-helixtrans-58.1-40.6172.5-70.40000111.8D112 S113 R119 E120D112-S116 WeakPolarHBondContact OD1-CB 3.46Å; D112-S116 PolarHBondContact OD1-OG 2.91Å; S113-S116 PolarHBondContact O-N 3.47Å; S113-S116 WeakPolarHBondContact OG-CB 3.33Å; S113-S116 PolarHBondContact OG-N 2.95Å; S113-S116 PolarHBondContact OG-OG 3.06Å; S113-S116 VanDerWaalsContact OG-OG 3.14Å; S116-R119 PolarHBondContact O-N 3.4Å; S116-E120 VanDerWaalsContact O-CB 3.25Å; S116-E120 WeakPolarHBondContact O-CB 3.22Å; S116-E120 WeakPolarHBondContact O-CG 3.37Å; S116-E120 PolarHBondContact O-N 3.33Å
117A98.5Very high98.2Very high10 Ų1053.8 Ų53.88%0.08330%0.296CS..Hα-helixtrans-61.1-48.1178.500000111.8V75 S111 S113 T114 E115 R119 E120 I121V75-A117 HydrophobicContact CG2-CB 3.88Å; S111-A117 WeakPolarHBondContact OG-CA 3.48Å; S113-A117 WeakPolarHBondContact O-CB 3.41Å; S113-A117 PolarHBondContact O-N 3.33Å; T114-A117 PolarHBondContact O-N 3.41Å; E115-A117 VanDerWaalsContact C-N 3.28Å; E115-A117 PolarHBondContact O-N 3.28Å; A117-R119 PolarHBondContact O-N 3.15Å; A117-E120 PolarHBondContact O-N 3.36Å; A117-I121 WeakPolarHBondContact O-CB 3.49Å; A117-I121 WeakPolarHBondContact O-CD1 3.42Å; A117-I121 WeakPolarHBondContact O-CG1 3.43Å; A117-I121 PolarHBondContact O-N 2.91Å
118N98.1Very high98.2Very high101 Ų10161.5 Ų61.554%0.5433%0.332SS..Hα-helixtrans-60.4-45.5177.6-72.6-33000111.9T114 E115 N122T114-N118 PolarHBondContact O-N 2.95Å; T114-N118 PolarHBondContact O-ND2 2.99Å; E115-N118 PolarHBondContact O-N 2.98Å; N118-N122 PolarHBondContact O-N 3.05Å; N118-N122 PolarHBondContact O-ND2 3.47Å
119R98.2Very high98.2Very high103 Ų10364.7 Ų64.739%0.38935%0.347SS..Hα-helixtrans-60.9-47.3176.9-176.8-174.564.590.45.2111.6H42 E115 S116 A117 L123H42-R119 PolarHBondContact O-NH1 2.73Å; E115-R119 PolarHBondContact O-N 3.41Å; E115-R119 VanDerWaalsContact O-N 3.1Å; S116-R119 PolarHBondContact O-N 3.4Å; A117-R119 PolarHBondContact O-N 3.15Å; R119-L123 WeakPolarHBondContact O-CB 3.41Å; R119-L123 PolarHBondContact O-N 2.8Å; R119-L123 VanDerWaalsContact O-N 3.07Å
120E98.6Very high98.2Very high17 Ų1765.9 Ų65.98%0.07935%0.354CS..Hα-helixtrans-67.6-43.2-178.4-71.2172-162.400111.7H42 H109 S111 S116 A117 N122 L123 W124H42-E120 IonicContact CE1-OE1 3.87Å; H42-E120 IonicContact CE1-OE2 3.7Å; H109-E120 IonicContact CD2-OE2 2.81Å; H109-E120 IonicContact CE1-OE1 2.73Å; H109-E120 IonicContact CE1-OE2 3.7Å; H109-E120 IonicContact NE2-OE1 3.57Å; H109-E120 IonicContact NE2-OE2 3.34Å; H109-E120 PolarHBondContact NE2-OE2 3.04Å; S111-E120 WeakPolarHBondContact CB-OE2 3.14Å; S111-E120 PolarHBondContact OG-OE2 2.64Å; S116-E120 VanDerWaalsContact O-CB 3.25Å; S116-E120 WeakPolarHBondContact O-CB 3.22Å; S116-E120 WeakPolarHBondContact O-CG 3.37Å; S116-E120 PolarHBondContact O-N 3.33Å; A117-E120 PolarHBondContact O-N 3.36Å; E120-N122 VanDerWaalsContact C-N 3.34Å; E120-N122 PolarHBondContact O-N 3.26Å; E120-L123 PolarHBondContact O-N 3.05Å; E120-L123 VanDerWaalsContact O-N 3.13Å; E120-W124 PolarHBondContact O-N 3.44Å
121I98.7Very high98.2Very high42 Ų4268.7 Ų68.722%0.21537%0.37CS..Hα-helixtrans-56.8-50.3176.9-70.2163.2000110.2V68 A117 L123 W124 F125 L130V68-I121 HydrophobicContact CG1-CD1 3.77Å; V68-I121 HydrophobicContact CG1-CG1 3.97Å; V68-I121 HydrophobicContact CG2-CG1 3.98Å; V68-I121 HydrophobicContact CG2-CG2 4.3Å; A117-I121 WeakPolarHBondContact O-CB 3.49Å; A117-I121 WeakPolarHBondContact O-CD1 3.42Å; A117-I121 WeakPolarHBondContact O-CG1 3.43Å; A117-I121 PolarHBondContact O-N 2.91Å; I121-L123 PolarHBondContact O-N 3.4Å; I121-W124 PolarHBondContact O-N 3.31Å; I121-F125 PolarHBondContact O-N 3.19Å; I121-L130 HydrophobicContact CG2-CD1 4.13Å; I121-L130 HydrophobicContact CG2-CD2 4.23Å
122N98.3Very high98.2Very high123 Ų12376.9 Ų76.966%0.65841%0.405SS*.Hα-helixtrans-65.5-25.8179.7-70.3-27.9000113.5N118 E120N118-N122 PolarHBondContact O-N 3.05Å; N118-N122 PolarHBondContact O-ND2 3.47Å; E120-N122 VanDerWaalsContact C-N 3.34Å; E120-N122 PolarHBondContact O-N 3.26Å
123L98.5Very high98.3Very high52 Ų5276 Ų7627%0.27239%0.394SS..Hα-helixtrans-77.5-37.4176-178.863.1000112.1L38 T41 H42 R119 E120 I121L38-L123 HydrophobicContact CD1-CD1 3.71Å; L38-L123 HydrophobicContact CD1-CD2 4.24Å; L38-L123 HydrophobicContact CD1-CG 3.66Å; T41-L123 HydrophobicContact CG2-CD1 3.77Å; T41-L123 HydrophobicContact CG2-CD2 3.99Å; H42-L123 HydrophobicContact CB-CD2 3.78Å; R119-L123 WeakPolarHBondContact O-CB 3.41Å; R119-L123 PolarHBondContact O-N 2.8Å; R119-L123 VanDerWaalsContact O-N 3.07Å; E120-L123 PolarHBondContact O-N 3.05Å; E120-L123 VanDerWaalsContact O-N 3.13Å; I121-L123 PolarHBondContact O-N 3.4Å
124W98.7Very high98.2Very high16 Ų1682.3 Ų82.36%0.06142%0.416CS..Hα-helixtrans-94-24.7-173.1-75.992.2000113.8M1 K30 M32 A34 L38 L39 H42 V64 P66 E120 I121M1-W124 HydrophobicContact CE-CH2 4.16Å; M1-W124 HydrophobicContact CE-CZ2 3.87Å; M1-W124 HydrophobicContact SD-CH2 3.49Å; M1-W124 WeakPolarHBondContact SD-CH2 3.33Å; M1-W124 HydrophobicContact SD-CZ2 3.71Å; M1-W124 HydrophobicContact SD-CZ3 3.98Å; K30-W124 WeakPolarHBondContact CE-O 3.47Å; K30-W124 PolarHBondContact NZ-O 3.49Å; M32-W124 HydrophobicContact SD-CE3 4Å; M32-W124 HydrophobicContact SD-CZ3 3.97Å; A34-W124 HydrophobicContact CB-CH2 3.78Å; A34-W124 HydrophobicContact CB-CZ3 3.96Å; L38-W124 HydrophobicContact CD2-CE3 4.05Å; L38-W124 HydrophobicContact CD2-CH2 4.27Å; L38-W124 HydrophobicContact CD2-CZ3 3.93Å; L39-W124 HydrophobicContact CD2-CH2 4.06Å; L39-W124 HydrophobicContact CD2-CZ2 4.21Å; H42-W124 HydrophobicContact CB-CZ2 4.45Å; H42-W124 AromaticContact CE1-NE1 3.57Å; H42-W124 AromaticContact CG-NE1 3.62Å; H42-W124 AromaticContact ND1-CD1 3.97Å; H42-W124 AromaticContact ND1-NE1 3.06Å; H42-W124 PolarHBondContact ND1-NE1 2.69Å; V64-W124 HydrophobicContact CG2-CH2 4.23Å; V64-W124 HydrophobicContact CG2-CZ3 4Å; P66-W124 HydrophobicContact CB-CD2 4.23Å; P66-W124 HydrophobicContact CB-CE3 3.76Å; P66-W124 HydrophobicContact CB-CZ3 4.32Å; P66-W124 HydrophobicContact CG-CE3 3.86Å; P66-W124 HydrophobicContact CG-CZ3 4.22Å; E120-W124 PolarHBondContact O-N 3.44Å; I121-W124 PolarHBondContact O-N 3.31Å
125F98.7Very high98.1Very high10 Ų1079 Ų794%0.04439%0.394CS..  trans-135.2138.1-174.3-64.4-85.4000111.4A28 K30 P66 V68 I121 E129 L130A28-F125 HydrophobicContact CB-CD1 3.89Å; A28-F125 HydrophobicContact CB-CE1 3.78Å; A28-F125 HydrophobicContact CB-CG 4.33Å; A28-F125 HydrophobicContact CB-CZ 4.15Å; K30-F125 HydrophobicContact CD-CD1 4.39Å; K30-F125 HydrophobicContact CD-CE1 3.96Å; K30-F125 HydrophobicContact CG-CE1 3.82Å; K30-F125 HydrophobicContact CG-CZ 4.28Å; P66-F125 HydrophobicContact CB-CE2 3.88Å; P66-F125 HydrophobicContact CB-CZ 3.78Å; P66-F125 HydrophobicContact CG-CZ 4.09Å; V68-F125 HydrophobicContact CG2-CD2 3.58Å; V68-F125 HydrophobicContact CG2-CE2 3.56Å; V68-F125 HydrophobicContact CG2-CG 4.37Å; V68-F125 HydrophobicContact CG2-CZ 4.33Å; I121-F125 PolarHBondContact O-N 3.19Å; F125-E129 HydrophobicContact CB-CB 4.3Å; F125-E129 HydrophobicContact CD1-CB 3.9Å; F125-L130 HydrophobicContact CB-CD2 4.04Å; F125-L130 HydrophobicContact CG-CD2 4.42Å
126S98.3Very high98.1Very high44 Ų4475.9 Ų75.931%0.30840%0.395SS..  trans-72.4156.1163.563.40000110.6Q128 E129S126-Q128 PolarHBondContact O-N 3.18Å; S126-Q128 VanDerWaalsContact O-N 3.13Å; S126-E129 WeakPolarHBondContact CB-OE2 3.35Å; S126-E129 PolarHBondContact N-OE2 2.94Å; S126-E129 WeakPolarHBondContact O-CB 3.26Å; S126-E129 PolarHBondContact O-N 3.16Å; S126-E129 VanDerWaalsContact OG-CG 3.31Å; S126-E129 WeakPolarHBondContact OG-CG 3.39Å; S126-E129 PolarHBondContact OG-OE2 3.1Å
127P97.9Very high98Very high95 Ų9578.1 Ų78.162%0.61741%0.407SS*.G310 helixtrans-56-30.4177.1-27.135.7000114E129 L130P127-E129 VanDerWaalsContact C-N 3.3Å; P127-E129 PolarHBondContact O-N 2.91Å; P127-L130 PolarHBondContact O-N 2.82Å
128Q98.1Very high97.8Very high162 Ų16279.6 Ų79.676%0.75741%0.414SS*.G310 helixtrans-74.5-19.8179.8-62.87523.700113.1S126 L130S126-Q128 PolarHBondContact O-N 3.18Å; S126-Q128 VanDerWaalsContact O-N 3.13Å; Q128-L130 VanDerWaalsContact C-N 3.27Å
129E98.6Very high97.8Very high70 Ų7079 Ų7933%0.32742%0.415SS..G310 helixtrans-80.9-8.2174.8-69.716997.700112.5A28 K30 F125 S126 P127A28-E129 WeakPolarHBondContact CB-O 3.32Å; K30-E129 WeakPolarHBondContact CD-OE1 3.23Å; K30-E129 WeakPolarHBondContact CE-OE1 3.43Å; K30-E129 IonicContact NZ-OE1 3.72Å; K30-E129 PolarHBondContact NZ-OE1 3.11Å; K30-E129 IonicContact NZ-OE2 2.78Å; F125-E129 HydrophobicContact CB-CB 4.3Å; F125-E129 HydrophobicContact CD1-CB 3.9Å; S126-E129 WeakPolarHBondContact CB-OE2 3.35Å; S126-E129 PolarHBondContact N-OE2 2.94Å; S126-E129 WeakPolarHBondContact O-CB 3.26Å; S126-E129 PolarHBondContact O-N 3.16Å; S126-E129 VanDerWaalsContact OG-CG 3.31Å; S126-E129 WeakPolarHBondContact OG-CG 3.39Å; S126-E129 PolarHBondContact OG-OE2 3.1Å; P127-E129 VanDerWaalsContact C-N 3.3Å; P127-E129 PolarHBondContact O-N 2.91Å
130L98.7Very high97.7Very high58 Ų5884.9 Ų84.930%0.30444%0.438SS..SBendtrans-92.1109.1177.6-54.3-177.6000110.3A28 V68 I121 F125 P127 Q128A28-L130 HydrophobicContact CB-CD2 3.72Å; V68-L130 HydrophobicContact CG2-CD2 4.17Å; I121-L130 HydrophobicContact CG2-CD1 4.13Å; I121-L130 HydrophobicContact CG2-CD2 4.23Å; F125-L130 HydrophobicContact CB-CD2 4.04Å; F125-L130 HydrophobicContact CG-CD2 4.42Å; P127-L130 PolarHBondContact O-N 2.82Å; Q128-L130 VanDerWaalsContact C-N 3.27Å
131C98.5Very high97.6Very high80 Ų8087.1 Ų87.154%0.54145%0.45SS..  trans-77.6128.9-179.7-62.40000112V27 Y133V27-C131 PolarHBondContact O-N 3.03Å; C131-Y133 HydrophobicContact CB-CD1 4.44Å
132Q97.8Very high97.4Very high195 Ų19589 Ų8991%0.91146%0.457SS*.  trans-97.7117.6171.3-64-174.71.500110.3
133Y98Very high97Very high99 Ų9994.7 Ų94.739%0.38848%0.48SS..  trans-154.7160.6176.370.9-73.6000111.7K25 L26 V27 C131K25-Y133 HydrophobicContact CD-CD1 4.32Å; K25-Y133 HydrophobicContact CD-CD2 4.49Å; K25-Y133 HydrophobicContact CD-CE1 3.88Å; K25-Y133 HydrophobicContact CD-CE2 4.07Å; K25-Y133 HydrophobicContact CG-CE1 3.67Å; K25-Y133 HydrophobicContact CG-CE2 3.88Å; K25-Y133 WeakPolarHBondContact CG-OH 3.21Å; K25-Y133 PolarHBondContact NZ-O 3.42Å; L26-Y133 PolarHBondContact N-OH 3.04Å; L26-Y133 WeakPolarHBondContact O-CE1 3.32Å; L26-Y133 PolarHBondContact O-OH 3.11Å; V27-Y133 HydrophobicContact CG1-CE1 4.37Å; C131-Y133 HydrophobicContact CB-CD1 4.44Å
134K96.8Very high96.9Very high171 Ų17196.9 Ų96.974%0.74349%0.491SS*.  trans-89.7129.5171.9-175.5177-178.61790109.4
135Q95.7Very high96.8Very high33 Ų33101.1 Ų101.115%0.15451%0.513CS..  trans-84.1122.1174.7-154.5174.2-4.600108.1K25 V137 D138K25-Q135 VanDerWaalsContact CB-OE1 3.28Å; K25-Q135 HydrophobicContact CD-CB 4.25Å; K25-Q135 HydrophobicContact CG-CB 4.45Å; Q135-V137 HydrophobicContact CG-CG2 3.78Å; Q135-V137 PolarHBondContact O-N 3.4Å; Q135-D138 WeakPolarHBondContact CB-OD1 3.17Å; Q135-D138 PolarHBondContact N-OD2 3.07Å; Q135-D138 WeakPolarHBondContact O-CB 3.4Å; Q135-D138 VanDerWaalsContact O-CG 3.26Å; Q135-D138 PolarHBondContact O-N 3.01Å
136A96.9Very high96.7Very high91 Ų91106.2 Ų106.275%0.75254%0.539SS*.THydrogen-bonded Turntrans-59.2-25-175.400000113.2
137V96Very high96.6Very high68 Ų68109.8 Ų109.841%0.41255%0.553SS.*THydrogen-bonded Turntrans-89.7-1.4179.9-66.20000114.2Q135 P139 W140 I141Q135-V137 HydrophobicContact CG-CG2 3.78Å; Q135-V137 PolarHBondContact O-N 3.4Å; V137-P139 VanDerWaalsContact C-CD 3.4Å; V137-P139 VanDerWaalsContact C-N 3.31Å; V137-W140 PolarHBondContact O-N 3.05Å; V137-I141 HydrophobicContact CB-CD1 4.12Å; V137-I141 HydrophobicContact CG2-CD1 3.57Å; V137-I141 PolarHBondContact O-N 3.12Å
138D95.7Very high96.5Very high42 Ų42110.8 Ų110.823%0.22555%0.549CS..Hα-helixtrans-48.2-45.1179.6-76.4-28000113.1Q135 W140 I141 H142Q135-D138 WeakPolarHBondContact CB-OD1 3.17Å; Q135-D138 PolarHBondContact N-OD2 3.07Å; Q135-D138 WeakPolarHBondContact O-CB 3.4Å; Q135-D138 VanDerWaalsContact O-CG 3.26Å; Q135-D138 PolarHBondContact O-N 3.01Å; D138-W140 PolarHBondContact O-N 2.94Å; D138-W140 VanDerWaalsContact O-N 3.11Å; D138-I141 PolarHBondContact O-N 3.01Å; D138-I141 VanDerWaalsContact O-N 3.09Å; D138-H142 PolarHBondContact O-N 3.31Å
139P96.8Very high96.4Very high87 Ų87107.3 Ų107.357%0.56554%0.535SS*.Hα-helixtrans-66.2-12.4179.6-21.134.7000115.3V137V137-P139 VanDerWaalsContact C-CD 3.4Å; V137-P139 VanDerWaalsContact C-N 3.31Å
140W97.4Very high96.2Very high227 Ų227110 Ų11086%0.8655%0.55SS*.Hα-helixtrans-102.4-8.8177.6-53.4103.1000112.5V137 D138V137-W140 PolarHBondContact O-N 3.05Å; D138-W140 PolarHBondContact O-N 2.94Å; D138-W140 VanDerWaalsContact O-N 3.11Å
141I96.1Very high96.1Very high64 Ų64114 Ų11433%0.32857%0.569SS.*Hα-helixtrans-105.9-33.2180-60.9167.4000110.7V137 D138V137-I141 HydrophobicContact CB-CD1 4.12Å; V137-I141 HydrophobicContact CG2-CD1 3.57Å; V137-I141 PolarHBondContact O-N 3.12Å; D138-I141 PolarHBondContact O-N 3.01Å; D138-I141 VanDerWaalsContact O-N 3.09Å
142H93Very high95.9Very high82 Ų82116.8 Ų116.838%0.3857%0.571SS.*  trans-117.7138-176-58.7-42.9000110.8D138D138-H142 PolarHBondContact O-N 3.31Å
143E90Very high95.7Very high243 Ų243109.7 Ų109.7100%1.13654%0.54SS*.  trans-78.50172.668.5-169.9158.600112.3R72R72-E143 IonicContact NH1-OE1 3.59Å

Retrieved 143 of 143 residues in 29.2 ms (Link to these results)

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