Q8MTB4_SCHMA Loading...

peptidylprolyl isomerase

AlphaFold DB , UniProt , Accession Q8MTB4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 108 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
1M76.9Confident95.8Very high190 Ų19081.1 Ų81.194%0.93645%0.446SS*.  0166.30-99.7172.5171.900105.9T78 Y81M1-T78 HydrophobicContact CB-CG2 3.51Å; M1-T78 PolarHBondContact O-OG1 2.96Å; M1-Y81 WeakPolarHBondContact O-CD2 3.27Å
2G95.3Very high96Very high27 Ų2779.1 Ų79.128%0.27843%0.434SS..  trans-110-134-16700000113.7T78G2-T78 PolarHBondContact O-N 3.11Å; G2-T78 VanDerWaalsContact O-N 3.1Å; G2-T78 PolarHBondContact O-OG1 2.83Å
3V97.9Very high96Very high24 Ų2477.2 Ų77.215%0.14545%0.445CS..EExtended strand (participates in β ladder)trans-110136.7163.357.20000109.4E62 L75 T76 Y81V3-E62 HydrophobicContact CG1-CB 3.94Å; V3-L75 HydrophobicContact CG2-CB 4.09Å; V3-L75 HydrophobicContact CG2-CD2 4.36Å; V3-L75 HydrophobicContact CG2-CG 4.16Å; V3-T76 VanDerWaalsContact CA-O 3.31Å; V3-T76 WeakPolarHBondContact CA-O 3.42Å; V3-Y81 HydrophobicContact CB-CD1 4.43Å; V3-Y81 HydrophobicContact CG1-CD1 4.33Å
4T98Very high96Very high71 Ų7184.6 Ų84.644%0.43647%0.469SS..EExtended strand (participates in β ladder)trans-100.7145.4163.768.70000109.4D6 L75 T76T4-D6 PolarHBondContact OG1-OD2 2.88Å; T4-L75 VanDerWaalsContact O-CA 3.27Å; T4-L75 WeakPolarHBondContact O-CA 3.32Å; T4-T76 PolarHBondContact N-O 2.86Å; T4-T76 PolarHBondContact O-N 2.86Å; T4-T76 WeakPolarHBondContact OG1-CB 3.24Å
5V98.1Very high96.1Very high35 Ų3587.1 Ų87.121%0.21247%0.469CS..EExtended strand (participates in β ladder)trans-120.1107.6177.3-174.30000107.8A73 L75V5-A73 HydrophobicContact CG1-CB 3.9Å; V5-L75 HydrophobicContact CG1-CD1 4.31Å; V5-L75 HydrophobicContact CG2-CG 4.35Å
6D98Very high96.2Very high87 Ų8787 Ų8747%0.46547%0.466SS..EExtended strand (participates in β ladder)trans-107.199.5-179.9-62.4-68.1000109.2T4 Y8 A73 Y74T4-D6 PolarHBondContact OG1-OD2 2.88Å; D6-Y8 PolarHBondContact O-N 2.85Å; D6-A73 CarbonylContact O-C 3.58Å; D6-A73 WeakPolarHBondContact O-CA 3.3Å; D6-Y74 PolarHBondContact N-O 3.16Å; D6-Y74 PolarHBondContact O-N 3.38Å
7T98.3Very high96.3Very high80 Ų8082.1 Ų82.149%0.49144%0.441SS..EExtended strand (participates in β ladder)trans-63.8122.4-177.9-55.90000111E71T7-E71 HydrophobicContact CG2-CG 3.96Å; T7-E71 PolarHBondContact OG1-OE1 2.64Å
8Y97.7Very high96.4Very high140 Ų14086 Ų8655%0.54945%0.453SS..EExtended strand (participates in β ladder)trans-92.1-39.9174.2173.4-110.2000111.8D6 R72 Y74D6-Y8 PolarHBondContact O-N 2.85Å; Y8-R72 WeakPolarHBondContact CA-O 3.37Å; Y8-R72 WeakPolarHBondContact CB-O 3.41Å; Y8-R72 HydrophobicContact CD1-CB 4.44Å; Y8-R72 HydrophobicContact CD1-CG 4.15Å; Y8-R72 PolarHBondContact N-O 3.35Å; Y8-Y74 AromaticContact CD2-CE2 3.86Å; Y8-Y74 HydrophobicContact CD2-CE2 3.86Å; Y8-Y74 AromaticContact CG-CE2 3.87Å; Y8-Y74 HydrophobicContact CG-CE2 3.87Å
9K98.3Very high96.4Very high114 Ų11489.9 Ų89.950%0.49647%0.466SS..EExtended strand (participates in β ladder)trans-139.1125.4174.9-179.3-170170.6-1670108.5E71 R72K9-E71 WeakPolarHBondContact O-CA 3.41Å; K9-E71 VanDerWaalsContact O-CG 3.3Å; K9-E71 WeakPolarHBondContact O-CG 3.4Å; K9-R72 HydrophobicContact CB-CB 4.14Å; K9-R72 PolarHBondContact N-O 2.66Å; K9-R72 PolarHBondContact O-N 2.86Å
10P98Very high96.4Very high99 Ų9987.8 Ų87.864%0.64347%0.466SS*.  trans-66.4148.817928.7-34.8000111.6
11G97.8Very high96.5Very high25 Ų2586.6 Ų86.626%0.25846%0.458SS..  trans-88.7-156.8170.400000112.6G13 S68 V69 E71G11-G13 VanDerWaalsContact C-N 3.29Å; G11-G13 PolarHBondContact O-N 2.98Å; G11-S68 VanDerWaalsContact CA-OG 3.31Å; G11-S68 WeakPolarHBondContact CA-OG 3.07Å; G11-V69 CarbonylContact C-O 3.58Å; G11-V69 WeakPolarHBondContact CA-O 3.21Å; G11-E71 VanDerWaalsContact CA-N 3.29Å
12D97.3Very high97.5Very high57 Ų5782.9 Ų82.931%0.30543%0.434SS..  trans-76.7-12.1-178.969.817.8000114.3K14 R15 V69D12-K14 WeakPolarHBondContact O-CG 3.33Å; D12-K14 PolarHBondContact O-N 2.85Å; D12-K14 VanDerWaalsContact O-N 3.11Å; D12-K14 PolarHBondContact OD1-N 2.93Å; D12-R15 PolarHBondContact OD1-N 3.3Å; D12-R15 IonicContact OD2-CZ 2.88Å; D12-R15 IonicContact OD2-NE 3.96Å; D12-R15 PolarHBondContact OD2-NE 2.9Å; D12-R15 IonicContact OD2-NH2 2.81Å; D12-V69 PolarHBondContact N-O 2.88Å
13G96.1Very high97.7Very high55 Ų5581.6 Ų81.657%0.56742%0.421SS*.SBendtrans62.511-177.900000114.9G11 S68G11-G13 VanDerWaalsContact C-N 3.29Å; G11-G13 PolarHBondContact O-N 2.98Å; G13-S68 PolarHBondContact N-OG 2.78Å
14K96.5Very high97.7Very high181 Ų18181.1 Ų81.179%0.78742%0.418SS*.SBendtrans-121.9-48.4-173.2-69.2173.7-175.3179.30111.7D12 I16D12-K14 WeakPolarHBondContact O-CG 3.33Å; D12-K14 PolarHBondContact O-N 2.85Å; D12-K14 VanDerWaalsContact O-N 3.11Å; D12-K14 PolarHBondContact OD1-N 2.93Å; K14-I16 PolarHBondContact O-N 3.22Å
15R97.5Very high97.7Very high122 Ų12277.8 Ų77.846%0.4640%0.397SS..  trans-93.488.7-178.3-65.1-172.8-65.4154-3108.5D12 S68 V69 D106 I107D12-R15 PolarHBondContact OD1-N 3.3Å; D12-R15 IonicContact OD2-CZ 2.88Å; D12-R15 IonicContact OD2-NE 3.96Å; D12-R15 PolarHBondContact OD2-NE 2.9Å; D12-R15 IonicContact OD2-NH2 2.81Å; R15-S68 CarbonylContact O-C 3.59Å; R15-S68 WeakPolarHBondContact O-CA 3.36Å; R15-V69 HydrophobicContact CB-CB 4.03Å; R15-V69 HydrophobicContact CB-CG2 3.63Å; R15-V69 PolarHBondContact O-N 2.87Å; R15-D106 IonicContact CZ-OD1 3.3Å; R15-D106 IonicContact NH1-OD1 2.93Å; R15-D106 PolarHBondContact NH1-OD1 3.16Å; R15-I107 HydrophobicContact CB-CD1 4.23Å
16I97.6Very high97.7Very high85 Ų8577.6 Ų77.644%0.43639%0.394SS..  trans-101.9130.4177.9-59.4172.5000108.4K14 I65K14-I16 PolarHBondContact O-N 3.22Å; I16-I65 WeakPolarHBondContact CG2-O 3.43Å
17P97.9Very high97.8Very high4 Ų474.3 Ų74.33%0.02638%0.375CS..  trans-59.7144.3179.1-21.732000112.8V23 I51 I65 M67 L104 I107P17-V23 HydrophobicContact CB-CG1 3.77Å; P17-V23 HydrophobicContact CG-CG1 3.91Å; P17-I51 HydrophobicContact CB-CG2 4.1Å; P17-I65 VanDerWaalsContact O-CG1 3.31Å; P17-I65 WeakPolarHBondContact O-CG1 3.34Å; P17-M67 WeakPolarHBondContact CD-O 3.45Å; P17-L104 HydrophobicContact CG-CD1 4.47Å; P17-L104 HydrophobicContact CG-CD2 3.56Å; P17-I107 HydrophobicContact CB-CD1 4.24Å; P17-I107 HydrophobicContact CG-CD1 3.82Å; P17-I107 HydrophobicContact CG-CG1 4.09Å
18K97.2Very high97.8Very high152 Ų15271.7 Ų71.766%0.66136%0.359SS*.  trans-113.3148.3170.3-60.4178.2-177.2176.20109.7G20 Q21 I51K18-G20 PolarHBondContact O-N 3.32Å; K18-Q21 HydrophobicContact CB-CG 4.27Å; K18-Q21 VanDerWaalsContact O-CB 3.29Å; K18-Q21 WeakPolarHBondContact O-CB 3.29Å; K18-Q21 WeakPolarHBondContact O-CG 3.12Å; K18-Q21 PolarHBondContact O-N 2.83Å; K18-I51 WeakPolarHBondContact O-CG2 3.39Å
19K97.3Very high97.8Very high161 Ų16165 Ų6570%0.733%0.333SS*.THydrogen-bonded Turntrans-47.6130.6175.5177.5172.9176.2172.30111.1G52K19-G52 WeakPolarHBondContact CE-O 3.18Å
20G97.3Very high97.8Very high46 Ų4661.1 Ų61.147%0.47432%0.318SS..THydrogen-bonded Turntrans88.8-8.6-17900000114.9K18 V50 I51K18-G20 PolarHBondContact O-N 3.32Å; G20-V50 WeakPolarHBondContact O-CG1 3.19Å; G20-I51 PolarHBondContact N-O 2.92Å
21Q97.9Very high97.8Very high64 Ų6457.3 Ų57.330%0.29929%0.293SS..  trans-76.5153.1172.2-66.3-170.7-75.500111.5K18 V50 I51 I107K18-Q21 HydrophobicContact CB-CG 4.27Å; K18-Q21 VanDerWaalsContact O-CB 3.29Å; K18-Q21 WeakPolarHBondContact O-CB 3.29Å; K18-Q21 WeakPolarHBondContact O-CG 3.12Å; K18-Q21 PolarHBondContact O-N 2.83Å; Q21-V50 CarbonylContact O-C 3.41Å; Q21-V50 WeakPolarHBondContact O-CA 3.41Å; Q21-I51 HydrophobicContact CB-CG2 4.49Å; Q21-I51 PolarHBondContact O-N 3.24Å; Q21-I107 HydrophobicContact CB-CG2 3.97Å; Q21-I107 HydrophobicContact CG-CG2 4.39Å
22R98.2Very high97.8Very high112 Ų11261.9 Ų61.942%0.42331%0.309SS..EExtended strand (participates in β ladder)trans-87.5130171.3-178.7175-65.1-98.3-6.2108.4E48 F49 L108R22-E48 IonicContact NH1-OE2 3.67Å; R22-F49 WeakPolarHBondContact CA-O 3.36Å; R22-L108 HydrophobicContact CB-CB 4.15Å; R22-L108 HydrophobicContact CG-CB 4.34Å; R22-L108 HydrophobicContact CG-CD1 4.05Å; R22-L108 PolarHBondContact O-N 2.85Å
23V98.2Very high97.7Very high0 Ų065.1 Ų65.10%033%0.326CS..EExtended strand (participates in β ladder)trans-117149.1178.3-60.70000109.8P17 V25 E48 F49 I51 L104 I107P17-V23 HydrophobicContact CB-CG1 3.77Å; P17-V23 HydrophobicContact CG-CG1 3.91Å; V23-V25 HydrophobicContact CG2-CG1 4.45Å; V23-E48 WeakPolarHBondContact O-CA 3.38Å; V23-F49 HydrophobicContact CG2-CD1 3.83Å; V23-F49 HydrophobicContact CG2-CD2 4.12Å; V23-F49 HydrophobicContact CG2-CE1 3.41Å; V23-F49 VanDerWaalsContact CG2-CE1 3.41Å; V23-F49 HydrophobicContact CG2-CE2 3.76Å; V23-F49 HydrophobicContact CG2-CG 4.17Å; V23-F49 HydrophobicContact CG2-CZ 3.37Å; V23-F49 PolarHBondContact N-O 3.1Å; V23-F49 PolarHBondContact O-N 2.82Å; V23-I51 HydrophobicContact CG1-CB 4.18Å; V23-I51 HydrophobicContact CG1-CG2 4.19Å; V23-I51 HydrophobicContact CG2-CB 4.36Å; V23-L104 HydrophobicContact CB-CD1 4Å; V23-L104 HydrophobicContact CG1-CD1 4.37Å; V23-I107 HydrophobicContact CG1-CG1 4.34Å
24V98.4Very high97.6Very high14 Ų1464.8 Ų64.89%0.08532%0.323CS..EExtended strand (participates in β ladder)trans-115.1122.3177.8-170.50000107.7P46 E48 I105 D106 L108V24-P46 HydrophobicContact CG1-CB 3.47Å; V24-P46 VanDerWaalsContact CG1-CB 3.47Å; V24-P46 HydrophobicContact CG1-CG 4.28Å; V24-E48 HydrophobicContact CG1-CG 4.34Å; V24-E48 HydrophobicContact CG2-CG 4.17Å; V24-I105 HydrophobicContact CB-CB 4.38Å; V24-I105 HydrophobicContact CG1-CB 4.27Å; V24-I105 HydrophobicContact CG1-CD1 4.42Å; V24-I105 WeakPolarHBondContact O-CB 3.34Å; V24-I105 PolarHBondContact O-N 2.91Å; V24-D106 HydrophobicContact CB-CB 4.29Å; V24-D106 HydrophobicContact CG2-CB 4.25Å; V24-D106 PolarHBondContact N-O 3.28Å; V24-D106 PolarHBondContact O-N 3.41Å; V24-L108 HydrophobicContact CG2-CD1 3.74Å; V24-L108 HydrophobicContact CG2-CD2 4.25Å; V24-L108 HydrophobicContact CG2-CG 3.78Å
25V98.5Very high97.7Very high0 Ų062.5 Ų62.50%031%0.313CS..EExtended strand (participates in β ladder)trans-131.8152-179-53.20000112.4V23 Y27 P46 F47 F49 W60 V64 V102 E103 L104V23-V25 HydrophobicContact CG2-CG1 4.45Å; V25-Y27 HydrophobicContact CG2-CD1 4.44Å; V25-P46 WeakPolarHBondContact O-CA 3.03Å; V25-F47 HydrophobicContact CG2-CB 4.27Å; V25-F47 HydrophobicContact CG2-CD1 4.32Å; V25-F47 PolarHBondContact N-O 2.98Å; V25-F47 PolarHBondContact O-N 3.26Å; V25-F49 HydrophobicContact CG1-CE1 4.05Å; V25-F49 HydrophobicContact CG2-CE1 3.86Å; V25-W60 HydrophobicContact CG2-CH2 3.92Å; V25-W60 HydrophobicContact CG2-CZ3 3.67Å; V25-V64 HydrophobicContact CG1-CG1 4.37Å; V25-V102 HydrophobicContact CB-CG1 4.15Å; V25-V102 HydrophobicContact CG1-CG1 4.26Å; V25-E103 CarbonylContact C-O 3.45Å; V25-E103 WeakPolarHBondContact CA-O 3.42Å; V25-E103 WeakPolarHBondContact CB-O 3.38Å; V25-L104 HydrophobicContact CG1-CD1 3.96Å
26H98.6Very high97.7Very high31 Ų3161.6 Ų61.614%0.14431%0.313CS..EExtended strand (participates in β ladder)trans-101.8148.8153.7-95.2-49.4000109.9S40 R41 V102 E103 I105H26-S40 WeakPolarHBondContact CA-OG 3.31Å; H26-S40 PolarHBondContact CE1-O 2.93Å; H26-S40 PolarHBondContact ND1-OG 3.47Å; H26-S40 VanDerWaalsContact ND1-OG 3.1Å; H26-R41 HydrophobicContact CB-CG 3.96Å; H26-V102 CarbonylContact O-C 3.55Å; H26-V102 WeakPolarHBondContact O-CA 3.48Å; H26-E103 PolarHBondContact N-O 3.29Å; H26-E103 PolarHBondContact O-N 2.82Å; H26-I105 HydrophobicContact CB-CD1 4.03Å; H26-I105 VanDerWaalsContact CD2-CD1 3.43Å; H26-I105 WeakPolarHBondContact CD2-CD1 3.36Å
27Y98.6Very high97.7Very high18 Ų1859.6 Ų59.67%0.07130%0.301CS..EExtended strand (participates in β ladder)trans-153.4157.2178.275-81.3000113.4V25 D38 S39 S40 R43 F47 W60 F100 D101V25-Y27 HydrophobicContact CG2-CD1 4.44Å; Y27-D38 HydrophobicContact CE2-CB 4.26Å; Y27-D38 WeakPolarHBondContact CE2-OD2 3.19Å; Y27-D38 PolarHBondContact OH-OD2 2.83Å; Y27-S39 WeakPolarHBondContact O-CA 3.29Å; Y27-S40 WeakPolarHBondContact CD1-OG 3.46Å; Y27-S40 PolarHBondContact N-OG 2.78Å; Y27-S40 PolarHBondContact O-N 2.82Å; Y27-S40 PolarHBondContact O-OG 2.8Å; Y27-R43 PolarHBondContact OH-NH2 2.83Å; Y27-F47 HydrophobicContact CD1-CB 4.17Å; Y27-F47 HydrophobicContact CE1-CB 3.74Å; Y27-F47 HydrophobicContact CE1-CD1 4.34Å; Y27-F47 HydrophobicContact CE1-CG 4.07Å; Y27-W60 AromaticContact CD1-CH2 3.45Å; Y27-W60 HydrophobicContact CD1-CH2 3.45Å; Y27-W60 VanDerWaalsContact CD1-CH2 3.45Å; Y27-W60 HydrophobicContact CD1-CZ2 4.12Å; Y27-W60 HydrophobicContact CD1-CZ3 4.48Å; Y27-W60 AromaticContact CD2-CH2 3.99Å; Y27-W60 HydrophobicContact CD2-CH2 3.99Å; Y27-W60 AromaticContact CD2-CZ2 3.79Å; Y27-W60 HydrophobicContact CD2-CZ2 3.79Å; Y27-W60 AromaticContact CE1-CH2 3.96Å; Y27-W60 HydrophobicContact CE1-CH2 3.96Å; Y27-W60 HydrophobicContact CE2-CH2 4.47Å; Y27-W60 HydrophobicContact CE2-CZ2 4.38Å; Y27-W60 AromaticContact CG-CH2 3.45Å; Y27-W60 HydrophobicContact CG-CH2 3.45Å; Y27-W60 VanDerWaalsContact CG-CH2 3.45Å; Y27-W60 AromaticContact CG-CZ2 3.64Å; Y27-W60 HydrophobicContact CG-CZ2 3.64Å; Y27-F100 HydrophobicContact CD2-CD1 4.31Å; Y27-D101 CarbonylContact C-O 3.56Å; Y27-D101 WeakPolarHBondContact CA-O 3.16Å
28T98.6Very high97.6Very high26 Ų2661.8 Ų61.816%0.1631%0.312CS..EExtended strand (participates in β ladder)trans-130.3125.6163.8-58.80000108.6T30 K36 F100 D101T28-T30 HydrophobicContact CG2-CG2 4.31Å; T28-K36 HydrophobicContact CG2-CD 3.67Å; T28-K36 HydrophobicContact CG2-CG 3.91Å; T28-F100 CarbonylContact O-C 3.58Å; T28-F100 WeakPolarHBondContact O-CA 3.44Å; T28-D101 PolarHBondContact N-O 3.39Å; T28-D101 PolarHBondContact O-N 2.86Å
29G98.4Very high97.6Very high0 Ų054.6 Ų54.60%028%0.281CS..EExtended strand (participates in β ladder)trans-103.2129.2176.300000112K36 F37 D38G29-K36 WeakPolarHBondContact O-CA 3.34Å; G29-F37 WeakPolarHBondContact O-CD1 3.43Å; G29-F37 PolarHBondContact O-N 3.22Å; G29-D38 PolarHBondContact N-O 3.03Å
30T98.4Very high97.7Very high31 Ų3147 Ų4719%0.1925%0.248CC..EExtended strand (participates in β ladder)trans-129149.3177.366.60000111.9T28 K35 K36 F37 K99T28-T30 HydrophobicContact CG2-CG2 4.31Å; T30-K35 CarbonylContact C-O 3.47Å; T30-K35 VanDerWaalsContact CA-O 3.3Å; T30-K35 WeakPolarHBondContact CA-O 3.43Å; T30-K36 HydrophobicContact CG2-CB 4.28Å; T30-F37 VanDerWaalsContact C-CE1 3.4Å; T30-F37 VanDerWaalsContact N-CE1 3.31Å; T30-K99 PolarHBondContact N-O 3.11Å; T30-K99 PolarHBondContact O-N 2.81Å; T30-K99 PolarHBondContact OG1-O 3.27Å
31L98Very high97.7Very high20 Ų2047.7 Ų47.711%0.10524%0.236CC..EExtended strand (participates in β ladder)trans-69.2166.9161.4-60.1-179.3000109.7D33 G34 K35 F37 P93 A96 L98L31-D33 VanDerWaalsContact CB-OD1 3.25Å; L31-D33 WeakPolarHBondContact CB-OD1 3.12Å; L31-D33 PolarHBondContact O-N 3.35Å; L31-G34 PolarHBondContact O-N 3.49Å; L31-K35 HydrophobicContact CB-CB 4.49Å; L31-K35 HydrophobicContact CD1-CB 4.35Å; L31-K35 HydrophobicContact CD1-CD 4.4Å; L31-K35 PolarHBondContact N-O 2.76Å; L31-F37 HydrophobicContact CD2-CD1 4.19Å; L31-F37 HydrophobicContact CD2-CE1 4.48Å; L31-F37 HydrophobicContact CG-CD1 4.27Å; L31-P93 HydrophobicContact CD1-CG 4.48Å; L31-A96 HydrophobicContact CD2-CB 4.35Å; L31-L98 HydrophobicContact CD2-CD2 3.6Å
32M96.5Very high97.6Very high120 Ų12049.4 Ų49.459%0.59125%0.247SC*.THydrogen-bonded Turntrans-67.6-18.5179.4-66-54.9-64.200113.8G34 T97 K99M32-G34 PolarHBondContact O-N 3.39Å; M32-T97 HydrophobicContact CG-CG2 4.08Å; M32-T97 WeakPolarHBondContact CG-O 3.31Å; M32-T97 HydrophobicContact SD-CG2 3.96Å; M32-K99 HydrophobicContact SD-CB 4.29Å
33D95.2Very high97.5Very high125 Ų12550.5 Ų50.567%0.66825%0.252SS*.THydrogen-bonded Turntrans-78.30.3170.5666.9000113.1L31 K35L31-D33 VanDerWaalsContact CB-OD1 3.25Å; L31-D33 WeakPolarHBondContact CB-OD1 3.12Å; L31-D33 PolarHBondContact O-N 3.35Å; D33-K35 VanDerWaalsContact C-N 3.35Å; D33-K35 WeakPolarHBondContact OD1-CB 3.46Å; D33-K35 PolarHBondContact OD1-N 3.06Å
34G95.8Very high97.3Very high49 Ų4957.5 Ų57.551%0.50529%0.289SS..SBendtrans86.8-4.1-178.800000114.5L31 M32 K36L31-G34 PolarHBondContact O-N 3.49Å; M32-G34 PolarHBondContact O-N 3.39Å; G34-K36 PolarHBondContact O-N 2.84Å; G34-K36 VanDerWaalsContact O-N 3.1Å
35K97.2Very high97.2Very high133 Ų13364.1 Ų64.158%0.57832%0.317SS*.  trans-65.6114.7177.8-174.4-179.5177.1-175.50110.3T30 L31 D33T30-K35 CarbonylContact C-O 3.47Å; T30-K35 VanDerWaalsContact CA-O 3.3Å; T30-K35 WeakPolarHBondContact CA-O 3.43Å; L31-K35 HydrophobicContact CB-CB 4.49Å; L31-K35 HydrophobicContact CD1-CB 4.35Å; L31-K35 HydrophobicContact CD1-CD 4.4Å; L31-K35 PolarHBondContact N-O 2.76Å; D33-K35 VanDerWaalsContact C-N 3.35Å; D33-K35 WeakPolarHBondContact OD1-CB 3.46Å; D33-K35 PolarHBondContact OD1-N 3.06Å
36K97.9Very high97.2Very high103 Ų10366.3 Ų66.345%0.44833%0.331SS..EExtended strand (participates in β ladder)trans-67.4131.4171.7-174.1175.164.7177.30110.3T28 G29 T30 G34 D42T28-K36 HydrophobicContact CG2-CD 3.67Å; T28-K36 HydrophobicContact CG2-CG 3.91Å; G29-K36 WeakPolarHBondContact O-CA 3.34Å; T30-K36 HydrophobicContact CG2-CB 4.28Å; G34-K36 PolarHBondContact O-N 2.84Å; G34-K36 VanDerWaalsContact O-N 3.1Å; K36-D42 WeakPolarHBondContact CE-OD2 3.5Å; K36-D42 IonicContact NZ-OD1 3.35Å; K36-D42 PolarHBondContact NZ-OD1 3.25Å; K36-D42 IonicContact NZ-OD2 2.64Å; K36-D42 PolarHBondContact NZ-OD2 3.34Å
37F96.9Very high97.2Very high42 Ų4268.4 Ų68.418%0.18434%0.34CS..EExtended strand (participates in β ladder)trans-114.1-24.9175.660-102.6000113.1G29 T30 L31 V91 I92 L98 F100G29-F37 WeakPolarHBondContact O-CD1 3.43Å; G29-F37 PolarHBondContact O-N 3.22Å; T30-F37 VanDerWaalsContact C-CE1 3.4Å; T30-F37 VanDerWaalsContact N-CE1 3.31Å; L31-F37 HydrophobicContact CD2-CD1 4.19Å; L31-F37 HydrophobicContact CD2-CE1 4.48Å; L31-F37 HydrophobicContact CG-CD1 4.27Å; F37-V91 HydrophobicContact CB-CG1 3.75Å; F37-V91 HydrophobicContact CD2-CG1 4.49Å; F37-V91 HydrophobicContact CG-CG1 4.45Å; F37-I92 HydrophobicContact CD2-CD1 4.09Å; F37-I92 HydrophobicContact CD2-CG1 4.36Å; F37-I92 HydrophobicContact CE2-CD1 3.98Å; F37-I92 HydrophobicContact CG-CD1 4.5Å; F37-I92 HydrophobicContact CG-CG1 4.32Å; F37-I92 HydrophobicContact CZ-CD1 4.25Å; F37-L98 HydrophobicContact CE1-CD1 4.37Å; F37-L98 HydrophobicContact CE1-CD2 3.89Å; F37-L98 HydrophobicContact CZ-CD1 4.02Å; F37-L98 HydrophobicContact CZ-CD2 4.37Å; F37-F100 HydrophobicContact CE2-CE1 4.01Å; F37-F100 HydrophobicContact CE2-CZ 4.35Å; F37-F100 HydrophobicContact CZ-CD1 4.48Å; F37-F100 AromaticContact CZ-CE1 3.65Å; F37-F100 HydrophobicContact CZ-CE1 3.65Å; F37-F100 AromaticContact CZ-CZ 3.77Å; F37-F100 HydrophobicContact CZ-CZ 3.77Å
38D96.6Very high97.1Very high50 Ų5072.2 Ų72.227%0.26736%0.358SS..EExtended strand (participates in β ladder)trans-157.5151.5179-169.417.7000111.7Y27 G29 R43Y27-D38 HydrophobicContact CE2-CB 4.26Å; Y27-D38 WeakPolarHBondContact CE2-OD2 3.19Å; Y27-D38 PolarHBondContact OH-OD2 2.83Å; G29-D38 PolarHBondContact N-O 3.03Å; D38-R43 IonicContact OD1-CZ 3.63Å; D38-R43 VanDerWaalsContact OD1-CZ 3.28Å; D38-R43 IonicContact OD1-NH1 2.85Å; D38-R43 PolarHBondContact OD1-NH1 3.19Å; D38-R43 IonicContact OD1-NH2 3.51Å; D38-R43 PolarHBondContact OD1-NH2 3.45Å; D38-R43 IonicContact OD2-NH2 3.7Å
39S98Very high97.1Very high1 Ų171.5 Ų71.51%0.00735%0.353CS..EExtended strand (participates in β ladder)trans-159.8124.9178.21680000110.8Y27 R41 D42 R43Y27-S39 WeakPolarHBondContact O-CA 3.29Å; S39-R41 VanDerWaalsContact C-N 3.3Å; S39-R41 PolarHBondContact OG-N 3.06Å; S39-D42 VanDerWaalsContact CB-CG 3.43Å; S39-D42 WeakPolarHBondContact CB-OD1 3.32Å; S39-D42 WeakPolarHBondContact CB-OD2 3.43Å; S39-D42 VanDerWaalsContact OG-CG 3.23Å; S39-D42 PolarHBondContact OG-N 2.51Å; S39-D42 VanDerWaalsContact OG-N 3.07Å; S39-D42 PolarHBondContact OG-OD1 2.96Å; S39-R43 PolarHBondContact O-NH1 2.9Å; S39-R43 VanDerWaalsContact O-NH1 3.17Å; S39-R43 PolarHBondContact O-NH2 2.69Å
40S98Very high97.1Very high1 Ų173.2 Ų73.21%0.00736%0.364CS..SBendtrans-75.5-23.4169.552.90000112.2H26 Y27 R43 N44 K45H26-S40 WeakPolarHBondContact CA-OG 3.31Å; H26-S40 PolarHBondContact CE1-O 2.93Å; H26-S40 PolarHBondContact ND1-OG 3.47Å; H26-S40 VanDerWaalsContact ND1-OG 3.1Å; Y27-S40 WeakPolarHBondContact CD1-OG 3.46Å; Y27-S40 PolarHBondContact N-OG 2.78Å; Y27-S40 PolarHBondContact O-N 2.82Å; Y27-S40 PolarHBondContact O-OG 2.8Å; S40-R43 PolarHBondContact O-N 3.41Å; S40-N44 PolarHBondContact O-N 3.23Å; S40-K45 WeakPolarHBondContact CB-O 3.33Å; S40-K45 PolarHBondContact O-N 2.93Å
41R97.4Very high97.1Very high62 Ų6271.8 Ų71.823%0.23435%0.354CS..THydrogen-bonded Turntrans-66.8-39.3177.6-58.9-178.2-176.8-80.83.2110.9H26 S39 R43 N44 E103H26-R41 HydrophobicContact CB-CG 3.96Å; S39-R41 VanDerWaalsContact C-N 3.3Å; S39-R41 PolarHBondContact OG-N 3.06Å; R41-R43 PolarHBondContact O-N 3.35Å; R41-N44 PolarHBondContact O-N 3.17Å; R41-N44 PolarHBondContact O-OD1 3.46Å; R41-E103 IonicContact CZ-OE2 3.28Å; R41-E103 VanDerWaalsContact CZ-OE2 3.3Å; R41-E103 IonicContact NH1-OE2 2.69Å; R41-E103 PolarHBondContact NH1-OE2 3.19Å; R41-E103 IonicContact NH2-OE2 2.81Å; R41-E103 PolarHBondContact NH2-OE2 2.96Å
42D96.5Very high97Very high99 Ų9971.7 Ų71.753%0.52936%0.358SS..THydrogen-bonded Turntrans-63.8-27.9177.5-62.26.4000111.9K36 S39K36-D42 WeakPolarHBondContact CE-OD2 3.5Å; K36-D42 IonicContact NZ-OD1 3.35Å; K36-D42 PolarHBondContact NZ-OD1 3.25Å; K36-D42 IonicContact NZ-OD2 2.64Å; K36-D42 PolarHBondContact NZ-OD2 3.34Å; S39-D42 VanDerWaalsContact CB-CG 3.43Å; S39-D42 WeakPolarHBondContact CB-OD1 3.32Å; S39-D42 WeakPolarHBondContact CB-OD2 3.43Å; S39-D42 VanDerWaalsContact OG-CG 3.23Å; S39-D42 PolarHBondContact OG-N 2.51Å; S39-D42 VanDerWaalsContact OG-N 3.07Å; S39-D42 PolarHBondContact OG-OD1 2.96Å
43R96.2Very high97Very high135 Ų13569 Ų6951%0.50935%0.349SS..THydrogen-bonded Turntrans-89.1-4.6177.9-65.3-174.2-73.8-90.96.2113.4Y27 D38 S39 S40 R41 K45Y27-R43 PolarHBondContact OH-NH2 2.83Å; D38-R43 IonicContact OD1-CZ 3.63Å; D38-R43 VanDerWaalsContact OD1-CZ 3.28Å; D38-R43 IonicContact OD1-NH1 2.85Å; D38-R43 PolarHBondContact OD1-NH1 3.19Å; D38-R43 IonicContact OD1-NH2 3.51Å; D38-R43 PolarHBondContact OD1-NH2 3.45Å; D38-R43 IonicContact OD2-NH2 3.7Å; S39-R43 PolarHBondContact O-NH1 2.9Å; S39-R43 VanDerWaalsContact O-NH1 3.17Å; S39-R43 PolarHBondContact O-NH2 2.69Å; S40-R43 PolarHBondContact O-N 3.41Å; R41-R43 PolarHBondContact O-N 3.35Å; R43-K45 PolarHBondContact O-N 3.27Å
44N94.1Very high97Very high148 Ų14865.9 Ų65.979%0.79135%0.346SS*.THydrogen-bonded Turntrans48.231.7-171.9-70.4-34.6000113.7S40 R41S40-N44 PolarHBondContact O-N 3.23Å; R41-N44 PolarHBondContact O-N 3.17Å; R41-N44 PolarHBondContact O-OD1 3.46Å
45K96.7Very high96.9Very high153 Ų15371.4 Ų71.467%0.66536%0.356SS*.  trans-135.1113.8-179.4-174.7176179.2178.40109.1S40 R43S40-K45 WeakPolarHBondContact CB-O 3.33Å; S40-K45 PolarHBondContact O-N 2.93Å; R43-K45 PolarHBondContact O-N 3.27Å
46P97.7Very high96.9Very high46 Ų4666.3 Ų66.330%0.29934%0.337SS..  trans-54.1150.1172.9-26.735000112.1V24 V25 I105V24-P46 HydrophobicContact CG1-CB 3.47Å; V24-P46 VanDerWaalsContact CG1-CB 3.47Å; V24-P46 HydrophobicContact CG1-CG 4.28Å; V25-P46 WeakPolarHBondContact O-CA 3.03Å; P46-I105 HydrophobicContact CB-CD1 4Å; P46-I105 HydrophobicContact CG-CD1 3.95Å
47F98.1Very high96.8Very high75 Ų7562.4 Ų62.433%0.32932%0.32SS..EExtended strand (participates in β ladder)trans-97.3129.5174.6-179.2-110.1000109.7V25 Y27 F49 V56 W60V25-F47 HydrophobicContact CG2-CB 4.27Å; V25-F47 HydrophobicContact CG2-CD1 4.32Å; V25-F47 PolarHBondContact N-O 2.98Å; V25-F47 PolarHBondContact O-N 3.26Å; Y27-F47 HydrophobicContact CD1-CB 4.17Å; Y27-F47 HydrophobicContact CE1-CB 3.74Å; Y27-F47 HydrophobicContact CE1-CD1 4.34Å; Y27-F47 HydrophobicContact CE1-CG 4.07Å; F47-F49 AromaticContact CD1-CD1 3.56Å; F47-F49 HydrophobicContact CD1-CD1 3.56Å; F47-F49 HydrophobicContact CD1-CE1 4.15Å; F47-F49 HydrophobicContact CD1-CG 4.4Å; F47-F49 HydrophobicContact CE1-CB 3.87Å; F47-F49 AromaticContact CE1-CD1 3.48Å; F47-F49 HydrophobicContact CE1-CD1 3.48Å; F47-F49 VanDerWaalsContact CE1-CD1 3.48Å; F47-F49 HydrophobicContact CE1-CE1 4.28Å; F47-F49 AromaticContact CE1-CG 3.89Å; F47-F49 HydrophobicContact CE1-CG 3.89Å; F47-F49 HydrophobicContact CZ-CB 4.23Å; F47-V56 HydrophobicContact CE1-CG1 3.9Å; F47-V56 HydrophobicContact CZ-CG1 4.33Å; F47-W60 HydrophobicContact CD1-CH2 4.38Å; F47-W60 AromaticContact CD1-CZ3 3.84Å; F47-W60 HydrophobicContact CD1-CZ3 3.84Å; F47-W60 HydrophobicContact CE1-CZ3 4.12Å
48E97.8Very high96.9Very high98 Ų9866.8 Ų66.846%0.45834%0.336SS..EExtended strand (participates in β ladder)trans-113135.2-179.9-65180-150.700110.5R22 V23 V24R22-E48 IonicContact NH1-OE2 3.67Å; V23-E48 WeakPolarHBondContact O-CA 3.38Å; V24-E48 HydrophobicContact CG1-CG 4.34Å; V24-E48 HydrophobicContact CG2-CG 4.17Å
49F97.9Very high96.9Very high10 Ų1064.4 Ų64.44%0.04432%0.323CS..EExtended strand (participates in β ladder)trans-154.9166.9175.965.3-78.8000110.9R22 V23 V25 F47 I51 V56 W60 V64R22-F49 WeakPolarHBondContact CA-O 3.36Å; V23-F49 HydrophobicContact CG2-CD1 3.83Å; V23-F49 HydrophobicContact CG2-CD2 4.12Å; V23-F49 HydrophobicContact CG2-CE1 3.41Å; V23-F49 VanDerWaalsContact CG2-CE1 3.41Å; V23-F49 HydrophobicContact CG2-CE2 3.76Å; V23-F49 HydrophobicContact CG2-CG 4.17Å; V23-F49 HydrophobicContact CG2-CZ 3.37Å; V23-F49 PolarHBondContact N-O 3.1Å; V23-F49 PolarHBondContact O-N 2.82Å; V25-F49 HydrophobicContact CG1-CE1 4.05Å; V25-F49 HydrophobicContact CG2-CE1 3.86Å; F47-F49 AromaticContact CD1-CD1 3.56Å; F47-F49 HydrophobicContact CD1-CD1 3.56Å; F47-F49 HydrophobicContact CD1-CE1 4.15Å; F47-F49 HydrophobicContact CD1-CG 4.4Å; F47-F49 HydrophobicContact CE1-CB 3.87Å; F47-F49 AromaticContact CE1-CD1 3.48Å; F47-F49 HydrophobicContact CE1-CD1 3.48Å; F47-F49 VanDerWaalsContact CE1-CD1 3.48Å; F47-F49 HydrophobicContact CE1-CE1 4.28Å; F47-F49 AromaticContact CE1-CG 3.89Å; F47-F49 HydrophobicContact CE1-CG 3.89Å; F47-F49 HydrophobicContact CZ-CB 4.23Å; F49-I51 HydrophobicContact CE2-CB 4.43Å; F49-I51 HydrophobicContact CE2-CD1 3.56Å; F49-I51 HydrophobicContact CZ-CD1 4.09Å; F49-V56 HydrophobicContact CB-CG1 3.98Å; F49-V56 HydrophobicContact CD1-CG1 4.32Å; F49-V56 HydrophobicContact CD2-CB 4.32Å; F49-V56 HydrophobicContact CD2-CG1 3.55Å; F49-V56 HydrophobicContact CD2-CG2 3.74Å; F49-V56 HydrophobicContact CE2-CB 4.48Å; F49-V56 HydrophobicContact CE2-CG1 4.05Å; F49-V56 HydrophobicContact CE2-CG2 3.64Å; F49-V56 HydrophobicContact CG-CG1 3.7Å; F49-W60 HydrophobicContact CD1-CE3 4.45Å; F49-W60 HydrophobicContact CD1-CZ3 4.26Å; F49-W60 AromaticContact CE1-CE3 3.67Å; F49-W60 HydrophobicContact CE1-CE3 3.67Å; F49-W60 AromaticContact CE1-CZ3 3.58Å; F49-W60 HydrophobicContact CE1-CZ3 3.58Å; F49-W60 HydrophobicContact CE2-CE3 4.31Å; F49-W60 AromaticContact CZ-CE3 3.59Å; F49-W60 HydrophobicContact CZ-CE3 3.59Å; F49-W60 AromaticContact CZ-CZ3 4Å; F49-W60 HydrophobicContact CZ-CZ3 4Å; F49-V64 HydrophobicContact CZ-CG1 4.33Å; F49-V64 HydrophobicContact CZ-CG2 4.4Å
50V97.9Very high97Very high37 Ų3764.8 Ų64.822%0.22432%0.324CS..EExtended strand (participates in β ladder)trans-96.8113.9178.1-174.70000109.1G20 Q21 T53G20-V50 WeakPolarHBondContact O-CG1 3.19Å; Q21-V50 CarbonylContact O-C 3.41Å; Q21-V50 WeakPolarHBondContact O-CA 3.41Å; V50-T53 HydrophobicContact CB-CG2 4.37Å; V50-T53 HydrophobicContact CG1-CG2 3.63Å; V50-T53 PolarHBondContact O-OG1 3.23Å
51I97.8Very high96.9Very high0 Ų065.7 Ų65.70%033%0.329CS..THydrogen-bonded Turntrans-71.4140-171.9-167.366.4000112P17 K18 G20 Q21 V23 F49 T53 V64 I65P17-I51 HydrophobicContact CB-CG2 4.1Å; K18-I51 WeakPolarHBondContact O-CG2 3.39Å; G20-I51 PolarHBondContact N-O 2.92Å; Q21-I51 HydrophobicContact CB-CG2 4.49Å; Q21-I51 PolarHBondContact O-N 3.24Å; V23-I51 HydrophobicContact CG1-CB 4.18Å; V23-I51 HydrophobicContact CG1-CG2 4.19Å; V23-I51 HydrophobicContact CG2-CB 4.36Å; F49-I51 HydrophobicContact CE2-CB 4.43Å; F49-I51 HydrophobicContact CE2-CD1 3.56Å; F49-I51 HydrophobicContact CZ-CD1 4.09Å; I51-T53 VanDerWaalsContact C-N 3.33Å; I51-T53 PolarHBondContact O-N 2.8Å; I51-V64 HydrophobicContact CD1-CB 3.88Å; I51-V64 HydrophobicContact CD1-CG1 4.24Å; I51-I65 HydrophobicContact CG1-CB 4.11Å; I51-I65 HydrophobicContact CG1-CG1 4.38Å
52G96.3Very high96.9Very high18 Ų1866.1 Ų66.119%0.18633%0.334CS..THydrogen-bonded Turntrans73.123.2174.600000114.1K19 D61K19-G52 WeakPolarHBondContact CE-O 3.18Å; G52-D61 VanDerWaalsContact CA-CG 3.46Å; G52-D61 WeakPolarHBondContact CA-OD2 3.35Å; G52-D61 VanDerWaalsContact N-CG 3.28Å; G52-D61 PolarHBondContact N-OD1 3.23Å
53T96.2Very high97Very high63 Ų6361.4 Ų61.439%0.38731%0.308SS..THydrogen-bonded Turntrans-118.86.7-177.764.20000113.8V50 I51 K55 D61V50-T53 HydrophobicContact CB-CG2 4.37Å; V50-T53 HydrophobicContact CG1-CG2 3.63Å; V50-T53 PolarHBondContact O-OG1 3.23Å; I51-T53 VanDerWaalsContact C-N 3.33Å; I51-T53 PolarHBondContact O-N 2.8Å; T53-K55 VanDerWaalsContact C-N 3.26Å; T53-K55 PolarHBondContact O-N 2.9Å; T53-K55 VanDerWaalsContact OG1-CG 3.29Å; T53-K55 WeakPolarHBondContact OG1-CG 3.31Å; T53-D61 PolarHBondContact N-OD2 2.95Å
54G95Very high97.1Very high60 Ų6055 Ų5562%0.61928%0.284SS*.THydrogen-bonded Turntrans69.722.3-179.300000113.7V56 D61G54-V56 VanDerWaalsContact C-N 3.34Å; G54-D61 WeakPolarHBondContact CA-OD2 3Å; G54-D61 PolarHBondContact N-OD2 3.07Å
55K94.2Very high97.2Very high165 Ų16550.4 Ų50.472%0.71726%0.259SS*.SBendtrans-84.9-11.9174.6-64.7-63.3-178.1-173.10113.1T53T53-K55 VanDerWaalsContact C-N 3.26Å; T53-K55 PolarHBondContact O-N 2.9Å; T53-K55 VanDerWaalsContact OG1-CG 3.29Å; T53-K55 WeakPolarHBondContact OG1-CG 3.31Å
56V97Very high97.2Very high27 Ų2749 Ų4916%0.16426%0.255CS..SBendtrans-129.6173.6173.9-66.70000109.1F47 F49 G54 W60 D61F47-V56 HydrophobicContact CE1-CG1 3.9Å; F47-V56 HydrophobicContact CZ-CG1 4.33Å; F49-V56 HydrophobicContact CB-CG1 3.98Å; F49-V56 HydrophobicContact CD1-CG1 4.32Å; F49-V56 HydrophobicContact CD2-CB 4.32Å; F49-V56 HydrophobicContact CD2-CG1 3.55Å; F49-V56 HydrophobicContact CD2-CG2 3.74Å; F49-V56 HydrophobicContact CE2-CB 4.48Å; F49-V56 HydrophobicContact CE2-CG1 4.05Å; F49-V56 HydrophobicContact CE2-CG2 3.64Å; F49-V56 HydrophobicContact CG-CG1 3.7Å; G54-V56 VanDerWaalsContact C-N 3.34Å; V56-W60 HydrophobicContact CB-CB 4.08Å; V56-W60 HydrophobicContact CG1-CE3 4.33Å; V56-W60 HydrophobicContact CG2-CB 3.6Å; V56-D61 VanDerWaalsContact CG2-OD1 3.32Å; V56-D61 WeakPolarHBondContact CG2-OD1 3.31Å
57I97.4Very high97.2Very high21 Ų2146.8 Ų46.811%0.10824%0.241CC..  trans-58.3148.8174.261.1170.2000110.8G59 W60 D61 A82 Y83 F100I57-G59 PolarHBondContact O-N 3.21Å; I57-G59 VanDerWaalsContact O-N 3.16Å; I57-W60 HydrophobicContact CD1-CG 4.46Å; I57-W60 HydrophobicContact CG1-CB 4.11Å; I57-W60 HydrophobicContact CG1-CG 3.94Å; I57-W60 WeakPolarHBondContact O-CB 3.42Å; I57-W60 PolarHBondContact O-N 2.81Å; I57-D61 PolarHBondContact O-N 2.81Å; I57-A82 HydrophobicContact CD1-CB 4.22Å; I57-Y83 HydrophobicContact CG2-CD1 4.35Å; I57-Y83 HydrophobicContact CG2-CD2 4.44Å; I57-Y83 HydrophobicContact CG2-CE1 3.92Å; I57-Y83 HydrophobicContact CG2-CE2 4.01Å; I57-F100 HydrophobicContact CD1-CE2 3.67Å; I57-F100 HydrophobicContact CD1-CZ 3.77Å
58R97.5Very high97.3Very high134 Ų13443.7 Ų43.751%0.50623%0.228SC..Hα-helixtrans-57.1-35.4-175.7-171.9178178.9-171.7-5.5113W60 D61 E62 Y81R58-W60 PolarHBondContact O-N 3.16Å; R58-D61 PolarHBondContact O-N 2.92Å; R58-E62 HydrophobicContact CG-CG 4.38Å; R58-E62 IonicContact CZ-OE1 3.21Å; R58-E62 IonicContact NE-OE1 2.71Å; R58-E62 PolarHBondContact NE-OE1 3.32Å; R58-E62 IonicContact NH2-OE1 2.86Å; R58-E62 PolarHBondContact NH2-OE1 2.88Å; R58-E62 PolarHBondContact O-N 2.9Å; R58-Y81 HydrophobicContact CB-CD1 4.16Å; R58-Y81 HydrophobicContact CB-CG 4.48Å; R58-Y81 HydrophobicContact CG-CD1 3.84Å; R58-Y81 HydrophobicContact CG-CE1 3.86Å; R58-Y81 HydrophobicContact CG-CG 4.46Å; R58-Y81 VanDerWaalsContact CZ-OH 3.31Å; R58-Y81 PolarHBondContact N-O 2.86Å; R58-Y81 PolarHBondContact NH2-OH 2.98Å; R58-Y81 VanDerWaalsContact NH2-OH 3.16Å
59G98Very high97.3Very high0 Ų039.3 Ų39.30%021%0.208CC..Hα-helixtrans-61.7-30.817600000113.6I57 G63 Y81I57-G59 PolarHBondContact O-N 3.21Å; I57-G59 VanDerWaalsContact O-N 3.16Å; G59-G63 WeakPolarHBondContact O-CA 3.28Å; G59-G63 PolarHBondContact O-N 3.36Å; G59-Y81 PolarHBondContact N-O 3.02Å
60W98.2Very high97.3Very high9 Ų940.1 Ų40.13%0.03422%0.22CC..Hα-helixtrans-75.8-44.5172.4-83.942.1000112V25 Y27 F47 F49 V56 I57 R58 E62 G63 V64 F100 V102V25-W60 HydrophobicContact CG2-CH2 3.92Å; V25-W60 HydrophobicContact CG2-CZ3 3.67Å; Y27-W60 AromaticContact CD1-CH2 3.45Å; Y27-W60 HydrophobicContact CD1-CH2 3.45Å; Y27-W60 VanDerWaalsContact CD1-CH2 3.45Å; Y27-W60 HydrophobicContact CD1-CZ2 4.12Å; Y27-W60 HydrophobicContact CD1-CZ3 4.48Å; Y27-W60 AromaticContact CD2-CH2 3.99Å; Y27-W60 HydrophobicContact CD2-CH2 3.99Å; Y27-W60 AromaticContact CD2-CZ2 3.79Å; Y27-W60 HydrophobicContact CD2-CZ2 3.79Å; Y27-W60 AromaticContact CE1-CH2 3.96Å; Y27-W60 HydrophobicContact CE1-CH2 3.96Å; Y27-W60 HydrophobicContact CE2-CH2 4.47Å; Y27-W60 HydrophobicContact CE2-CZ2 4.38Å; Y27-W60 AromaticContact CG-CH2 3.45Å; Y27-W60 HydrophobicContact CG-CH2 3.45Å; Y27-W60 VanDerWaalsContact CG-CH2 3.45Å; Y27-W60 AromaticContact CG-CZ2 3.64Å; Y27-W60 HydrophobicContact CG-CZ2 3.64Å; F47-W60 HydrophobicContact CD1-CH2 4.38Å; F47-W60 AromaticContact CD1-CZ3 3.84Å; F47-W60 HydrophobicContact CD1-CZ3 3.84Å; F47-W60 HydrophobicContact CE1-CZ3 4.12Å; F49-W60 HydrophobicContact CD1-CE3 4.45Å; F49-W60 HydrophobicContact CD1-CZ3 4.26Å; F49-W60 AromaticContact CE1-CE3 3.67Å; F49-W60 HydrophobicContact CE1-CE3 3.67Å; F49-W60 AromaticContact CE1-CZ3 3.58Å; F49-W60 HydrophobicContact CE1-CZ3 3.58Å; F49-W60 HydrophobicContact CE2-CE3 4.31Å; F49-W60 AromaticContact CZ-CE3 3.59Å; F49-W60 HydrophobicContact CZ-CE3 3.59Å; F49-W60 AromaticContact CZ-CZ3 4Å; F49-W60 HydrophobicContact CZ-CZ3 4Å; V56-W60 HydrophobicContact CB-CB 4.08Å; V56-W60 HydrophobicContact CG1-CE3 4.33Å; V56-W60 HydrophobicContact CG2-CB 3.6Å; I57-W60 HydrophobicContact CD1-CG 4.46Å; I57-W60 HydrophobicContact CG1-CB 4.11Å; I57-W60 HydrophobicContact CG1-CG 3.94Å; I57-W60 WeakPolarHBondContact O-CB 3.42Å; I57-W60 PolarHBondContact O-N 2.81Å; R58-W60 PolarHBondContact O-N 3.16Å; W60-E62 VanDerWaalsContact C-N 3.3Å; W60-E62 PolarHBondContact O-N 3.38Å; W60-G63 PolarHBondContact O-N 2.88Å; W60-V64 HydrophobicContact CB-CG2 4.49Å; W60-V64 WeakPolarHBondContact O-CB 3.37Å; W60-V64 WeakPolarHBondContact O-CG2 3.36Å; W60-V64 PolarHBondContact O-N 3.11Å; W60-F100 AromaticContact CZ2-CD1 3.9Å; W60-F100 HydrophobicContact CZ2-CD1 3.9Å; W60-F100 HydrophobicContact CZ2-CE1 4.31Å; W60-F100 HydrophobicContact CZ2-CG 4.45Å; W60-F100 AromaticContact NE1-CD1 3.53Å; W60-F100 AromaticContact NE1-CD2 3.63Å; W60-F100 AromaticContact NE1-CE1 3.73Å; W60-F100 AromaticContact NE1-CE2 3.83Å; W60-F100 AromaticContact NE1-CG 3.47Å; W60-F100 AromaticContact NE1-CZ 3.88Å; W60-V102 HydrophobicContact CZ2-CG2 4.13Å
61D97.7Very high97.4Very high20 Ų2039.1 Ų39.111%0.10721%0.212CC..Hα-helixtrans-58.9-41.2177.4-94.1-2.5000112.2G52 T53 G54 V56 I57 R58 I65G52-D61 VanDerWaalsContact CA-CG 3.46Å; G52-D61 WeakPolarHBondContact CA-OD2 3.35Å; G52-D61 VanDerWaalsContact N-CG 3.28Å; G52-D61 PolarHBondContact N-OD1 3.23Å; T53-D61 PolarHBondContact N-OD2 2.95Å; G54-D61 WeakPolarHBondContact CA-OD2 3Å; G54-D61 PolarHBondContact N-OD2 3.07Å; V56-D61 VanDerWaalsContact CG2-OD1 3.32Å; V56-D61 WeakPolarHBondContact CG2-OD1 3.31Å; I57-D61 PolarHBondContact O-N 2.81Å; R58-D61 PolarHBondContact O-N 2.92Å; D61-I65 WeakPolarHBondContact O-CB 3.44Å; D61-I65 WeakPolarHBondContact O-CG2 3.42Å
62E97.4Very high97.4Very high71 Ų7142.4 Ų42.433%0.33223%0.225SC..Hα-helixtrans-86.3-25.3179-68-169.7-155.200113.4V3 R58 W60 Q66 Y81V3-E62 HydrophobicContact CG1-CB 3.94Å; R58-E62 HydrophobicContact CG-CG 4.38Å; R58-E62 IonicContact CZ-OE1 3.21Å; R58-E62 IonicContact NE-OE1 2.71Å; R58-E62 PolarHBondContact NE-OE1 3.32Å; R58-E62 IonicContact NH2-OE1 2.86Å; R58-E62 PolarHBondContact NH2-OE1 2.88Å; R58-E62 PolarHBondContact O-N 2.9Å; W60-E62 VanDerWaalsContact C-N 3.3Å; W60-E62 PolarHBondContact O-N 3.38Å; E62-Q66 PolarHBondContact O-NE2 3.21Å; E62-Y81 HydrophobicContact CB-CE1 4.5Å; E62-Y81 VanDerWaalsContact CD-CE1 3.48Å; E62-Y81 HydrophobicContact CG-CE1 4.36Å; E62-Y81 VanDerWaalsContact OE2-CE1 3.24Å; E62-Y81 WeakPolarHBondContact OE2-CE1 3.46Å; E62-Y81 PolarHBondContact OE2-OH 2.84Å
63G97.8Very high97.5Very high0 Ų041.6 Ų41.60%022%0.216CC..Hα-helixtrans-86-50.9-178.900000113.3G59 W60 I65 Q66G59-G63 WeakPolarHBondContact O-CA 3.28Å; G59-G63 PolarHBondContact O-N 3.36Å; W60-G63 PolarHBondContact O-N 2.88Å; G63-I65 VanDerWaalsContact C-N 3.27Å; G63-I65 PolarHBondContact O-N 2.84Å; G63-Q66 WeakPolarHBondContact O-CB 3.44Å; G63-Q66 PolarHBondContact O-N 2.82Å; G63-Q66 VanDerWaalsContact O-N 3.11Å
64V98.2Very high97.6Very high0 Ų041.6 Ų41.60%021%0.21CC..Hα-helixtrans-68.5-28.3-174.6178.40000111.7V25 F49 I51 W60 Q66 M67 L75 V102 L104V25-V64 HydrophobicContact CG1-CG1 4.37Å; F49-V64 HydrophobicContact CZ-CG1 4.33Å; F49-V64 HydrophobicContact CZ-CG2 4.4Å; I51-V64 HydrophobicContact CD1-CB 3.88Å; I51-V64 HydrophobicContact CD1-CG1 4.24Å; W60-V64 HydrophobicContact CB-CG2 4.49Å; W60-V64 WeakPolarHBondContact O-CB 3.37Å; W60-V64 WeakPolarHBondContact O-CG2 3.36Å; W60-V64 PolarHBondContact O-N 3.11Å; V64-Q66 PolarHBondContact O-N 3.32Å; V64-M67 HydrophobicContact CG1-SD 4.47Å; V64-M67 HydrophobicContact CG2-SD 4.39Å; V64-M67 WeakPolarHBondContact O-CB 3.41Å; V64-M67 PolarHBondContact O-N 2.79Å; V64-L75 HydrophobicContact CG2-CD2 4Å; V64-V102 HydrophobicContact CG2-CG1 4.27Å; V64-L104 HydrophobicContact CG1-CD1 4.43Å
65I97Very high97.8Very high52 Ų5238.8 Ų38.827%0.26718%0.18SC..THydrogen-bonded Turntrans-66-16.2176.1-155.3168.5000113.3I16 P17 I51 D61 G63I16-I65 WeakPolarHBondContact CG2-O 3.43Å; P17-I65 VanDerWaalsContact O-CG1 3.31Å; P17-I65 WeakPolarHBondContact O-CG1 3.34Å; I51-I65 HydrophobicContact CG1-CB 4.11Å; I51-I65 HydrophobicContact CG1-CG1 4.38Å; D61-I65 WeakPolarHBondContact O-CB 3.44Å; D61-I65 WeakPolarHBondContact O-CG2 3.42Å; G63-I65 VanDerWaalsContact C-N 3.27Å; G63-I65 PolarHBondContact O-N 2.84Å
66Q96.7Very high98Very high123 Ų12332.4 Ų32.458%0.57516%0.155SC*.THydrogen-bonded Turntrans-87.9-12.7175.5-59178.255.100112.5E62 G63 V64E62-Q66 PolarHBondContact O-NE2 3.21Å; G63-Q66 WeakPolarHBondContact O-CB 3.44Å; G63-Q66 PolarHBondContact O-N 2.82Å; G63-Q66 VanDerWaalsContact O-N 3.11Å; V64-Q66 PolarHBondContact O-N 3.32Å
67M98.2Very high98.1Very high0 Ų031.1 Ų31.10%015%0.147CC..  trans-83.1160.4-177.4-60.617767.500111.7P17 V64 E71 A73 L75 V102 L104P17-M67 WeakPolarHBondContact CD-O 3.45Å; V64-M67 HydrophobicContact CG1-SD 4.47Å; V64-M67 HydrophobicContact CG2-SD 4.39Å; V64-M67 WeakPolarHBondContact O-CB 3.41Å; V64-M67 PolarHBondContact O-N 2.79Å; M67-E71 VanDerWaalsContact CA-OE2 3.31Å; M67-E71 WeakPolarHBondContact CA-OE2 3.27Å; M67-E71 HydrophobicContact CB-CB 4.37Å; M67-E71 HydrophobicContact CE-CB 3.97Å; M67-E71 HydrophobicContact CE-CG 4.02Å; M67-E71 VanDerWaalsContact CE-O 3.27Å; M67-E71 WeakPolarHBondContact CE-O 3.5Å; M67-A73 HydrophobicContact CE-CB 3.87Å; M67-A73 HydrophobicContact SD-CB 4.28Å; M67-L75 HydrophobicContact SD-CD1 4.2Å; M67-V102 HydrophobicContact CE-CG1 4.47Å; M67-V102 HydrophobicContact SD-CG1 4.25Å; M67-L104 HydrophobicContact CB-CB 4.44Å; M67-L104 HydrophobicContact CB-CD2 4.03Å; M67-L104 HydrophobicContact CE-CB 4.09Å
68S98.3Very high98.1Very high9 Ų931.1 Ų31.16%0.06315%0.148CC..  trans-111.3156.3168.757.30000112.1G11 G13 R15 G70 E71G11-S68 VanDerWaalsContact CA-OG 3.31Å; G11-S68 WeakPolarHBondContact CA-OG 3.07Å; G13-S68 PolarHBondContact N-OG 2.78Å; R15-S68 CarbonylContact O-C 3.59Å; R15-S68 WeakPolarHBondContact O-CA 3.36Å; S68-G70 PolarHBondContact O-N 2.83Å; S68-E71 PolarHBondContact N-OE2 2.9Å; S68-E71 WeakPolarHBondContact O-CB 3.34Å; S68-E71 PolarHBondContact O-N 2.87Å; S68-E71 PolarHBondContact OG-OE2 2.83Å
69V98.5Very high98.1Very high6 Ų625.9 Ų25.94%0.03613%0.132CC..THydrogen-bonded Turntrans-59.1134.5180179.60000110.8G11 D12 R15 E71 L104 I105 I107G11-V69 CarbonylContact C-O 3.58Å; G11-V69 WeakPolarHBondContact CA-O 3.21Å; D12-V69 PolarHBondContact N-O 2.88Å; R15-V69 HydrophobicContact CB-CB 4.03Å; R15-V69 HydrophobicContact CB-CG2 3.63Å; R15-V69 PolarHBondContact O-N 2.87Å; V69-E71 VanDerWaalsContact C-N 3.31Å; V69-L104 HydrophobicContact CG2-CD2 4.34Å; V69-L104 HydrophobicContact CG2-CG 4.35Å; V69-I105 WeakPolarHBondContact CG1-O 3.14Å; V69-I107 HydrophobicContact CG2-CD1 3.62Å; V69-I107 HydrophobicContact CG2-CG1 3.67Å
70G98.4Very high98.1Very high28 Ų2830.6 Ų30.629%0.28916%0.157SC..THydrogen-bonded Turntrans88-8.2-173.400000114.2S68 L104S68-G70 PolarHBondContact O-N 2.83Å; G70-L104 WeakPolarHBondContact CA-O 3.22Å; G70-L104 PolarHBondContact N-O 2.9Å
71E98.7Very high98.1Very high15 Ų1531.7 Ų31.77%0.0716%0.161CC..  trans-72.4139.1178.6-169174.6157.100111.2T7 K9 G11 M67 S68 V69 E103 L104T7-E71 HydrophobicContact CG2-CG 3.96Å; T7-E71 PolarHBondContact OG1-OE1 2.64Å; K9-E71 WeakPolarHBondContact O-CA 3.41Å; K9-E71 VanDerWaalsContact O-CG 3.3Å; K9-E71 WeakPolarHBondContact O-CG 3.4Å; G11-E71 VanDerWaalsContact CA-N 3.29Å; M67-E71 VanDerWaalsContact CA-OE2 3.31Å; M67-E71 WeakPolarHBondContact CA-OE2 3.27Å; M67-E71 HydrophobicContact CB-CB 4.37Å; M67-E71 HydrophobicContact CE-CB 3.97Å; M67-E71 HydrophobicContact CE-CG 4.02Å; M67-E71 VanDerWaalsContact CE-O 3.27Å; M67-E71 WeakPolarHBondContact CE-O 3.5Å; S68-E71 PolarHBondContact N-OE2 2.9Å; S68-E71 WeakPolarHBondContact O-CB 3.34Å; S68-E71 PolarHBondContact O-N 2.87Å; S68-E71 PolarHBondContact OG-OE2 2.83Å; V69-E71 VanDerWaalsContact C-N 3.31Å; E71-E103 CarbonylContact O-C 3.57Å; E71-E103 VanDerWaalsContact O-CA 3.28Å; E71-E103 WeakPolarHBondContact O-CA 3.5Å; E71-L104 PolarHBondContact O-N 3.36Å
72R98.7Very high98.1Very high70 Ų7031.6 Ų31.626%0.26416%0.163SC..EExtended strand (participates in β ladder)trans-117.8124.2166.3-174.2173.4173.5-164.2-0.5108.9Y8 K9 D101 V102 E103Y8-R72 WeakPolarHBondContact CA-O 3.37Å; Y8-R72 WeakPolarHBondContact CB-O 3.41Å; Y8-R72 HydrophobicContact CD1-CB 4.44Å; Y8-R72 HydrophobicContact CD1-CG 4.15Å; Y8-R72 PolarHBondContact N-O 3.35Å; K9-R72 HydrophobicContact CB-CB 4.14Å; K9-R72 PolarHBondContact N-O 2.66Å; K9-R72 PolarHBondContact O-N 2.86Å; R72-D101 WeakPolarHBondContact CG-OD1 3.25Å; R72-D101 IonicContact CZ-OD1 3.63Å; R72-D101 IonicContact CZ-OD2 3.42Å; R72-D101 IonicContact NE-OD1 2.78Å; R72-D101 PolarHBondContact NE-OD1 2.82Å; R72-D101 IonicContact NE-OD2 3.38Å; R72-D101 PolarHBondContact NE-OD2 3.1Å; R72-D101 IonicContact NH2-OD1 3.64Å; R72-D101 IonicContact NH2-OD2 2.66Å; R72-D101 PolarHBondContact NH2-OD2 2.9Å; R72-V102 CarbonylContact C-O 3.56Å; R72-V102 WeakPolarHBondContact CA-O 3.24Å; R72-E103 HydrophobicContact CB-CB 4.26Å; R72-E103 HydrophobicContact CB-CG 4.47Å; R72-E103 HydrophobicContact CG-CB 4.22Å
73A98.6Very high98.1Very high0 Ų032.7 Ų32.70%017%0.165CC..EExtended strand (participates in β ladder)trans-137.4154.6-175.900000111.4V5 D6 M67 L75 V102V5-A73 HydrophobicContact CG1-CB 3.9Å; D6-A73 CarbonylContact O-C 3.58Å; D6-A73 WeakPolarHBondContact O-CA 3.3Å; M67-A73 HydrophobicContact CE-CB 3.87Å; M67-A73 HydrophobicContact SD-CB 4.28Å; A73-L75 HydrophobicContact CB-CD1 4.14Å; A73-V102 PolarHBondContact N-O 3Å; A73-V102 PolarHBondContact O-N 2.82Å
74Y98.5Very high98Very high64 Ų6433.7 Ų33.725%0.25118%0.175SC..EExtended strand (participates in β ladder)trans-94.1119.9168.2-60.5-76000109.7D6 Y8 F100 D101D6-Y74 PolarHBondContact N-O 3.16Å; D6-Y74 PolarHBondContact O-N 3.38Å; Y8-Y74 AromaticContact CD2-CE2 3.86Å; Y8-Y74 HydrophobicContact CD2-CE2 3.86Å; Y8-Y74 AromaticContact CG-CE2 3.87Å; Y8-Y74 HydrophobicContact CG-CE2 3.87Å; Y74-F100 CarbonylContact C-O 3.58Å; Y74-F100 WeakPolarHBondContact CA-O 3.34Å; Y74-D101 HydrophobicContact CD1-CB 3.95Å; Y74-D101 HydrophobicContact CE1-CB 3.81Å
75L98.5Very high98Very high0 Ų038.1 Ų38.10%021%0.206CC..EExtended strand (participates in β ladder)trans-98.2117173-79.165.8000108.8V3 T4 V5 V64 M67 A73 K99 F100 V102V3-L75 HydrophobicContact CG2-CB 4.09Å; V3-L75 HydrophobicContact CG2-CD2 4.36Å; V3-L75 HydrophobicContact CG2-CG 4.16Å; T4-L75 VanDerWaalsContact O-CA 3.27Å; T4-L75 WeakPolarHBondContact O-CA 3.32Å; V5-L75 HydrophobicContact CG1-CD1 4.31Å; V5-L75 HydrophobicContact CG2-CG 4.35Å; V64-L75 HydrophobicContact CG2-CD2 4Å; M67-L75 HydrophobicContact SD-CD1 4.2Å; A73-L75 HydrophobicContact CB-CD1 4.14Å; L75-K99 CarbonylContact O-C 3.58Å; L75-K99 WeakPolarHBondContact O-CA 3.42Å; L75-F100 HydrophobicContact CB-CB 4.27Å; L75-F100 PolarHBondContact N-O 3.27Å; L75-F100 PolarHBondContact O-N 3.01Å; L75-V102 HydrophobicContact CD1-CB 4.16Å; L75-V102 HydrophobicContact CD1-CG2 4.08Å; L75-V102 HydrophobicContact CD2-CG2 4.44Å
76T98.5Very high97.9Very high32 Ų3244.4 Ų44.420%0.19623%0.232CC..EExtended strand (participates in β ladder)trans-100.7109171.7-52.50000109V3 T4 T97 L98V3-T76 VanDerWaalsContact CA-O 3.31Å; V3-T76 WeakPolarHBondContact CA-O 3.42Å; T4-T76 PolarHBondContact N-O 2.86Å; T4-T76 PolarHBondContact O-N 2.86Å; T4-T76 WeakPolarHBondContact OG1-CB 3.24Å; T76-T97 HydrophobicContact CG2-CG2 3.79Å; T76-L98 CarbonylContact C-O 3.45Å; T76-L98 WeakPolarHBondContact CA-O 3.46Å
77C98.4Very high97.9Very high0 Ų039 Ų390%021%0.208CC..EExtended strand (participates in β ladder)trans-104.1119.1-175.5-58.70000109.6A82 T97 L98 F100C77-A82 HydrophobicContact CB-CB 4.26Å; C77-T97 WeakPolarHBondContact O-CA 3.49Å; C77-T97 WeakPolarHBondContact O-CG2 3.35Å; C77-L98 PolarHBondContact N-O 2.71Å; C77-L98 PolarHBondContact O-N 3.34Å; C77-F100 HydrophobicContact CB-CE2 4.42Å
78T98.2Very high97.9Very high21 Ų2141.4 Ų41.413%0.12922%0.223CC..  trans-69.2163.3169.255.50000111.6M1 G2 D80 Y81 A82M1-T78 HydrophobicContact CB-CG2 3.51Å; M1-T78 PolarHBondContact O-OG1 2.96Å; G2-T78 PolarHBondContact O-N 3.11Å; G2-T78 VanDerWaalsContact O-N 3.1Å; G2-T78 PolarHBondContact O-OG1 2.83Å; T78-D80 VanDerWaalsContact C-N 3.32Å; T78-D80 PolarHBondContact O-N 2.94Å; T78-D80 PolarHBondContact OG1-OD1 2.82Å; T78-D80 VanDerWaalsContact OG1-OD1 3.14Å; T78-Y81 CarbonylContact O-C 3.59Å; T78-Y81 WeakPolarHBondContact O-CA 3.43Å; T78-Y81 PolarHBondContact O-N 2.77Å; T78-A82 PolarHBondContact O-N 2.89Å; T78-A82 VanDerWaalsContact O-N 3.11Å
79P98Very high97.7Very high23 Ų2347.1 Ų47.115%0.14925%0.253CS..G310 helixtrans-59.3-39.1-168.8-23.832.9000114Y81 A82 Y83 G84 N95P79-Y81 PolarHBondContact O-N 3.48Å; P79-A82 CarbonylContact O-C 3.46Å; P79-A82 PolarHBondContact O-N 3.49Å; P79-Y83 PolarHBondContact O-N 2.81Å; P79-G84 VanDerWaalsContact O-CA 3.25Å; P79-G84 WeakPolarHBondContact O-CA 3.3Å; P79-G84 PolarHBondContact O-N 3.27Å; P79-N95 HydrophobicContact CG-CB 4.42Å; P79-N95 WeakPolarHBondContact CG-O 3.43Å
80D97.2Very high97.5Very high100 Ų10056 Ų5654%0.53529%0.291SS..G310 helixtrans-66.1-17.2177.454.5-56.8000113.6T78T78-D80 VanDerWaalsContact C-N 3.32Å; T78-D80 PolarHBondContact O-N 2.94Å; T78-D80 PolarHBondContact OG1-OD1 2.82Å; T78-D80 VanDerWaalsContact OG1-OD1 3.14Å
81Y98Very high97.3Very high31 Ų3157.9 Ų57.912%0.12230%0.297CS..G310 helixtrans-102.92.4172.8-85.4-113.8000113.1M1 V3 R58 G59 E62 T78 P79M1-Y81 WeakPolarHBondContact O-CD2 3.27Å; V3-Y81 HydrophobicContact CB-CD1 4.43Å; V3-Y81 HydrophobicContact CG1-CD1 4.33Å; R58-Y81 HydrophobicContact CB-CD1 4.16Å; R58-Y81 HydrophobicContact CB-CG 4.48Å; R58-Y81 HydrophobicContact CG-CD1 3.84Å; R58-Y81 HydrophobicContact CG-CE1 3.86Å; R58-Y81 HydrophobicContact CG-CG 4.46Å; R58-Y81 VanDerWaalsContact CZ-OH 3.31Å; R58-Y81 PolarHBondContact N-O 2.86Å; R58-Y81 PolarHBondContact NH2-OH 2.98Å; R58-Y81 VanDerWaalsContact NH2-OH 3.16Å; G59-Y81 PolarHBondContact N-O 3.02Å; E62-Y81 HydrophobicContact CB-CE1 4.5Å; E62-Y81 VanDerWaalsContact CD-CE1 3.48Å; E62-Y81 HydrophobicContact CG-CE1 4.36Å; E62-Y81 VanDerWaalsContact OE2-CE1 3.24Å; E62-Y81 WeakPolarHBondContact OE2-CE1 3.46Å; E62-Y81 PolarHBondContact OE2-OH 2.84Å; T78-Y81 CarbonylContact O-C 3.59Å; T78-Y81 WeakPolarHBondContact O-CA 3.43Å; T78-Y81 PolarHBondContact O-N 2.77Å; P79-Y81 PolarHBondContact O-N 3.48Å
82A97.5Very high97.3Very high18 Ų1857.5 Ų57.515%0.14930%0.295CS..THydrogen-bonded Turntrans-122.8-111.8179.500000110.6I57 C77 T78 P79 L98I57-A82 HydrophobicContact CD1-CB 4.22Å; C77-A82 HydrophobicContact CB-CB 4.26Å; T78-A82 PolarHBondContact O-N 2.89Å; T78-A82 VanDerWaalsContact O-N 3.11Å; P79-A82 CarbonylContact O-C 3.46Å; P79-A82 PolarHBondContact O-N 3.49Å; A82-L98 HydrophobicContact CB-CD1 3.85Å; A82-L98 HydrophobicContact CB-CG 4.19Å
83Y97.5Very high97.2Very high95 Ų9557.3 Ų57.337%0.37330%0.303SS..THydrogen-bonded Turntrans-112.17.8-174.8-61.2-84.6000113.8I57 P79 G87 V88 I92 L98I57-Y83 HydrophobicContact CG2-CD1 4.35Å; I57-Y83 HydrophobicContact CG2-CD2 4.44Å; I57-Y83 HydrophobicContact CG2-CE1 3.92Å; I57-Y83 HydrophobicContact CG2-CE2 4.01Å; P79-Y83 PolarHBondContact O-N 2.81Å; Y83-G87 PolarHBondContact O-N 3.46Å; Y83-V88 HydrophobicContact CD1-CG2 3.42Å; Y83-V88 VanDerWaalsContact CD1-CG2 3.42Å; Y83-V88 HydrophobicContact CD2-CG2 4.22Å; Y83-V88 HydrophobicContact CE1-CG2 3.64Å; Y83-V88 HydrophobicContact CE2-CG2 4.42Å; Y83-V88 HydrophobicContact CG-CG2 3.72Å; Y83-I92 HydrophobicContact CD2-CD1 3.48Å; Y83-I92 VanDerWaalsContact CD2-CD1 3.48Å; Y83-I92 HydrophobicContact CD2-CG2 4.28Å; Y83-I92 HydrophobicContact CE2-CD1 3.26Å; Y83-I92 HydrophobicContact CG-CD1 4.34Å; Y83-L98 HydrophobicContact CD2-CD1 3.67Å; Y83-L98 HydrophobicContact CE2-CD1 3.7Å
84G96.7Very high97.2Very high21 Ų2161.2 Ų61.222%0.21633%0.328CS..THydrogen-bonded Turntrans57.4-152.4174.100000114.5P79 K86 G87 N95P79-G84 VanDerWaalsContact O-CA 3.25Å; P79-G84 WeakPolarHBondContact O-CA 3.3Å; P79-G84 PolarHBondContact O-N 3.27Å; G84-K86 PolarHBondContact O-N 3.04Å; G84-G87 PolarHBondContact O-N 3.31Å; G84-N95 PolarHBondContact O-N 3.1Å
85S97.1Very high97.1Very high92 Ų9263.2 Ų63.264%0.64334%0.343SS*.THydrogen-bonded Turntrans-69.8-14.4178.157.30000113.9P94 N95S85-P94 VanDerWaalsContact O-CB 3.24Å; S85-P94 WeakPolarHBondContact O-CB 3.39Å; S85-N95 WeakPolarHBondContact CA-OD1 3.22Å; S85-N95 WeakPolarHBondContact CB-OD1 3.25Å
86K96.6Very high97.1Very high185 Ų18563.9 Ų63.980%0.80435%0.349SS*.THydrogen-bonded Turntrans-80.9-38.3177.3-171.1177.2179-178.80111.8G84G84-K86 PolarHBondContact O-N 3.04Å
87G96.7Very high97.1Very high8 Ų864.6 Ų64.68%0.08235%0.353CS..  trans61.7-153.8-169.400000111.9Y83 G84 I92Y83-G87 PolarHBondContact O-N 3.46Å; G84-G87 PolarHBondContact O-N 3.31Å; G87-I92 CarbonylContact C-O 3.55Å; G87-I92 WeakPolarHBondContact CA-O 3.26Å
88V96.8Very high97.1Very high51 Ų5164.6 Ų64.631%0.30935%0.353SS..BIsolated β-bridgetrans-131.7120173.6-178.20000107.4Y83 K90 V91 I92Y83-V88 HydrophobicContact CD1-CG2 3.42Å; Y83-V88 VanDerWaalsContact CD1-CG2 3.42Å; Y83-V88 HydrophobicContact CD2-CG2 4.22Å; Y83-V88 HydrophobicContact CE1-CG2 3.64Å; Y83-V88 HydrophobicContact CE2-CG2 4.42Å; Y83-V88 HydrophobicContact CG-CG2 3.72Å; V88-K90 PolarHBondContact O-N 2.89Å; V88-V91 HydrophobicContact CB-CB 4.35Å; V88-V91 HydrophobicContact CG1-CB 4.12Å; V88-V91 HydrophobicContact CG1-CG2 4.45Å; V88-V91 PolarHBondContact O-N 2.78Å; V88-I92 HydrophobicContact CB-CB 3.93Å; V88-I92 HydrophobicContact CB-CD1 4.35Å; V88-I92 HydrophobicContact CB-CG1 4.17Å; V88-I92 HydrophobicContact CG2-CB 4.15Å; V88-I92 HydrophobicContact CG2-CD1 3.93Å; V88-I92 HydrophobicContact CG2-CG1 4.27Å; V88-I92 PolarHBondContact N-O 3.14Å; V88-I92 PolarHBondContact O-N 3.23Å
89D95.3Very high97.1Very high130 Ų13067.3 Ų67.370%0.69536%0.363SS*.THydrogen-bonded Turntrans-47.9129.2-174.2-174.944000111.8V91D89-V91 PolarHBondContact O-N 2.93Å
90K93.3Very high97.1Very high192 Ų19266.5 Ų66.584%0.83536%0.357SS*.THydrogen-bonded Turntrans59.8-3.5-178.9-57.6170.5-170.81760117.3V88V88-K90 PolarHBondContact O-N 2.89Å
91V95.7Very high97.2Very high67 Ų6762.7 Ų62.741%0.40634%0.337SS..THydrogen-bonded Turntrans-115.4-48.5-175.7-175.40000111.5F37 V88 D89F37-V91 HydrophobicContact CB-CG1 3.75Å; F37-V91 HydrophobicContact CD2-CG1 4.49Å; F37-V91 HydrophobicContact CG-CG1 4.45Å; V88-V91 HydrophobicContact CB-CB 4.35Å; V88-V91 HydrophobicContact CG1-CB 4.12Å; V88-V91 HydrophobicContact CG1-CG2 4.45Å; V88-V91 PolarHBondContact O-N 2.78Å; D89-V91 PolarHBondContact O-N 2.93Å
92I97.1Very high97.2Very high8 Ų861.2 Ų61.24%0.04133%0.331CS..BIsolated β-bridgetrans-129.2117.1-175.9-57.6178.7000108.5F37 Y83 G87 V88 A96 L98F37-I92 HydrophobicContact CD2-CD1 4.09Å; F37-I92 HydrophobicContact CD2-CG1 4.36Å; F37-I92 HydrophobicContact CE2-CD1 3.98Å; F37-I92 HydrophobicContact CG-CD1 4.5Å; F37-I92 HydrophobicContact CG-CG1 4.32Å; F37-I92 HydrophobicContact CZ-CD1 4.25Å; Y83-I92 HydrophobicContact CD2-CD1 3.48Å; Y83-I92 VanDerWaalsContact CD2-CD1 3.48Å; Y83-I92 HydrophobicContact CD2-CG2 4.28Å; Y83-I92 HydrophobicContact CE2-CD1 3.26Å; Y83-I92 HydrophobicContact CG-CD1 4.34Å; G87-I92 CarbonylContact C-O 3.55Å; G87-I92 WeakPolarHBondContact CA-O 3.26Å; V88-I92 HydrophobicContact CB-CB 3.93Å; V88-I92 HydrophobicContact CB-CD1 4.35Å; V88-I92 HydrophobicContact CB-CG1 4.17Å; V88-I92 HydrophobicContact CG2-CB 4.15Å; V88-I92 HydrophobicContact CG2-CD1 3.93Å; V88-I92 HydrophobicContact CG2-CG1 4.27Å; V88-I92 PolarHBondContact N-O 3.14Å; V88-I92 PolarHBondContact O-N 3.23Å; I92-A96 HydrophobicContact CG2-CB 3.8Å; I92-L98 HydrophobicContact CD1-CD1 4Å; I92-L98 HydrophobicContact CG2-CD1 4.41Å; I92-L98 HydrophobicContact CG2-CD2 3.9Å
93P97.3Very high97.3Very high66 Ų6662.8 Ų62.843%0.42934%0.335SS..  trans-66.7157.4-179.923.3-26.1000111.9L31 A96L31-P93 HydrophobicContact CD1-CG 4.48Å; P93-A96 HydrophobicContact CG-CB 4.02Å; P93-A96 VanDerWaalsContact O-CB 3.26Å; P93-A96 WeakPolarHBondContact O-CB 3.39Å; P93-A96 PolarHBondContact O-N 3.25Å
94P97.6Very high97.3Very high82 Ų8258.2 Ų58.253%0.53232%0.318SS..THydrogen-bonded Turntrans-47.6140.6167.3-3440.6000113.1S85 A96S85-P94 VanDerWaalsContact O-CB 3.24Å; S85-P94 WeakPolarHBondContact O-CB 3.39Å; P94-A96 PolarHBondContact O-N 2.71Å; P94-A96 VanDerWaalsContact O-N 3.16Å
95N97.3Very high97.4Very high105 Ų10560.2 Ų60.256%0.56132%0.323SS*.THydrogen-bonded Turntrans56.928175.5-55.5-50.6000114P79 G84 S85P79-N95 HydrophobicContact CG-CB 4.42Å; P79-N95 WeakPolarHBondContact CG-O 3.43Å; G84-N95 PolarHBondContact O-N 3.1Å; S85-N95 WeakPolarHBondContact CA-OD1 3.22Å; S85-N95 WeakPolarHBondContact CB-OD1 3.25Å
96A97.8Very high97.4Very high14 Ų1458.4 Ų58.412%0.11631%0.306CS..  trans-76128.5178.500000112.1L31 I92 P93 P94 L98L31-A96 HydrophobicContact CD2-CB 4.35Å; I92-A96 HydrophobicContact CG2-CB 3.8Å; P93-A96 HydrophobicContact CG-CB 4.02Å; P93-A96 VanDerWaalsContact O-CB 3.26Å; P93-A96 WeakPolarHBondContact O-CB 3.39Å; P93-A96 PolarHBondContact O-N 3.25Å; P94-A96 PolarHBondContact O-N 2.71Å; P94-A96 VanDerWaalsContact O-N 3.16Å; A96-L98 HydrophobicContact CB-CD2 3.95Å
97T98.3Very high97.5Very high48 Ų4851 Ų5129%0.29427%0.274SS..  trans-75.8134.6158.6-59.90000108.4M32 T76 C77M32-T97 HydrophobicContact CG-CG2 4.08Å; M32-T97 WeakPolarHBondContact CG-O 3.31Å; M32-T97 HydrophobicContact SD-CG2 3.96Å; T76-T97 HydrophobicContact CG2-CG2 3.79Å; C77-T97 WeakPolarHBondContact O-CA 3.49Å; C77-T97 WeakPolarHBondContact O-CG2 3.35Å
98L98.4Very high97.4Very high0 Ų056.8 Ų56.80%030%0.303CS..EExtended strand (participates in β ladder)trans-117.3146-177.2-55.7-174.9000110.6L31 F37 T76 C77 A82 Y83 I92 A96 F100L31-L98 HydrophobicContact CD2-CD2 3.6Å; F37-L98 HydrophobicContact CE1-CD1 4.37Å; F37-L98 HydrophobicContact CE1-CD2 3.89Å; F37-L98 HydrophobicContact CZ-CD1 4.02Å; F37-L98 HydrophobicContact CZ-CD2 4.37Å; T76-L98 CarbonylContact C-O 3.45Å; T76-L98 WeakPolarHBondContact CA-O 3.46Å; C77-L98 PolarHBondContact N-O 2.71Å; C77-L98 PolarHBondContact O-N 3.34Å; A82-L98 HydrophobicContact CB-CD1 3.85Å; A82-L98 HydrophobicContact CB-CG 4.19Å; Y83-L98 HydrophobicContact CD2-CD1 3.67Å; Y83-L98 HydrophobicContact CE2-CD1 3.7Å; I92-L98 HydrophobicContact CD1-CD1 4Å; I92-L98 HydrophobicContact CG2-CD1 4.41Å; I92-L98 HydrophobicContact CG2-CD2 3.9Å; A96-L98 HydrophobicContact CB-CD2 3.95Å; L98-F100 HydrophobicContact CB-CD2 4.25Å; L98-F100 HydrophobicContact CB-CE2 3.55Å; L98-F100 HydrophobicContact CB-CZ 4.11Å; L98-F100 HydrophobicContact CD1-CE2 3.92Å; L98-F100 HydrophobicContact CD1-CZ 3.75Å; L98-F100 HydrophobicContact CG-CE2 4.41Å
99K98.5Very high97.4Very high78 Ų7857.1 Ų57.134%0.33930%0.303SS..EExtended strand (participates in β ladder)trans-114.7131.1170.3-170.6174.6-177.8176.80109.2T30 M32 L75T30-K99 PolarHBondContact N-O 3.11Å; T30-K99 PolarHBondContact O-N 2.81Å; T30-K99 PolarHBondContact OG1-O 3.27Å; M32-K99 HydrophobicContact SD-CB 4.29Å; L75-K99 CarbonylContact O-C 3.58Å; L75-K99 WeakPolarHBondContact O-CA 3.42Å
100F98.8Very high97.5Very high5 Ų553.3 Ų53.32%0.02228%0.282CS..EExtended strand (participates in β ladder)trans-120128.4176.1-63.6-90.7000109.5Y27 T28 F37 I57 W60 Y74 L75 C77 L98 V102Y27-F100 HydrophobicContact CD2-CD1 4.31Å; T28-F100 CarbonylContact O-C 3.58Å; T28-F100 WeakPolarHBondContact O-CA 3.44Å; F37-F100 HydrophobicContact CE2-CE1 4.01Å; F37-F100 HydrophobicContact CE2-CZ 4.35Å; F37-F100 HydrophobicContact CZ-CD1 4.48Å; F37-F100 AromaticContact CZ-CE1 3.65Å; F37-F100 HydrophobicContact CZ-CE1 3.65Å; F37-F100 AromaticContact CZ-CZ 3.77Å; F37-F100 HydrophobicContact CZ-CZ 3.77Å; I57-F100 HydrophobicContact CD1-CE2 3.67Å; I57-F100 HydrophobicContact CD1-CZ 3.77Å; W60-F100 AromaticContact CZ2-CD1 3.9Å; W60-F100 HydrophobicContact CZ2-CD1 3.9Å; W60-F100 HydrophobicContact CZ2-CE1 4.31Å; W60-F100 HydrophobicContact CZ2-CG 4.45Å; W60-F100 AromaticContact NE1-CD1 3.53Å; W60-F100 AromaticContact NE1-CD2 3.63Å; W60-F100 AromaticContact NE1-CE1 3.73Å; W60-F100 AromaticContact NE1-CE2 3.83Å; W60-F100 AromaticContact NE1-CG 3.47Å; W60-F100 AromaticContact NE1-CZ 3.88Å; Y74-F100 CarbonylContact C-O 3.58Å; Y74-F100 WeakPolarHBondContact CA-O 3.34Å; L75-F100 HydrophobicContact CB-CB 4.27Å; L75-F100 PolarHBondContact N-O 3.27Å; L75-F100 PolarHBondContact O-N 3.01Å; C77-F100 HydrophobicContact CB-CE2 4.42Å; L98-F100 HydrophobicContact CB-CD2 4.25Å; L98-F100 HydrophobicContact CB-CE2 3.55Å; L98-F100 HydrophobicContact CB-CZ 4.11Å; L98-F100 HydrophobicContact CD1-CE2 3.92Å; L98-F100 HydrophobicContact CD1-CZ 3.75Å; L98-F100 HydrophobicContact CG-CE2 4.41Å; F100-V102 HydrophobicContact CB-CG2 3.73Å
101D98.5Very high97.8Very high21 Ų2145.6 Ų45.611%0.11225%0.252CS..EExtended strand (participates in β ladder)trans-89.6109.4162.9168.69.5000107.1Y27 T28 R72 Y74Y27-D101 CarbonylContact C-O 3.56Å; Y27-D101 WeakPolarHBondContact CA-O 3.16Å; T28-D101 PolarHBondContact N-O 3.39Å; T28-D101 PolarHBondContact O-N 2.86Å; R72-D101 WeakPolarHBondContact CG-OD1 3.25Å; R72-D101 IonicContact CZ-OD1 3.63Å; R72-D101 IonicContact CZ-OD2 3.42Å; R72-D101 IonicContact NE-OD1 2.78Å; R72-D101 PolarHBondContact NE-OD1 2.82Å; R72-D101 IonicContact NE-OD2 3.38Å; R72-D101 PolarHBondContact NE-OD2 3.1Å; R72-D101 IonicContact NH2-OD1 3.64Å; R72-D101 IonicContact NH2-OD2 2.66Å; R72-D101 PolarHBondContact NH2-OD2 2.9Å; Y74-D101 HydrophobicContact CD1-CB 3.95Å; Y74-D101 HydrophobicContact CE1-CB 3.81Å
102V98.7Very high97.9Very high0 Ų044.3 Ų44.30%024%0.242CC..EExtended strand (participates in β ladder)trans-118.4137-174.1-175.70000109.6V25 H26 W60 V64 M67 R72 A73 L75 F100V25-V102 HydrophobicContact CB-CG1 4.15Å; V25-V102 HydrophobicContact CG1-CG1 4.26Å; H26-V102 CarbonylContact O-C 3.55Å; H26-V102 WeakPolarHBondContact O-CA 3.48Å; W60-V102 HydrophobicContact CZ2-CG2 4.13Å; V64-V102 HydrophobicContact CG2-CG1 4.27Å; M67-V102 HydrophobicContact CE-CG1 4.47Å; M67-V102 HydrophobicContact SD-CG1 4.25Å; R72-V102 CarbonylContact C-O 3.56Å; R72-V102 WeakPolarHBondContact CA-O 3.24Å; A73-V102 PolarHBondContact N-O 3Å; A73-V102 PolarHBondContact O-N 2.82Å; L75-V102 HydrophobicContact CD1-CB 4.16Å; L75-V102 HydrophobicContact CD1-CG2 4.08Å; L75-V102 HydrophobicContact CD2-CG2 4.44Å; F100-V102 HydrophobicContact CB-CG2 3.73Å
103E98.7Very high98Very high50 Ų5046.6 Ų46.623%0.23426%0.255CS..EExtended strand (participates in β ladder)trans-121.6120.9170.4177.7175.8-161.800109.3V25 H26 R41 E71 R72 I105V25-E103 CarbonylContact C-O 3.45Å; V25-E103 WeakPolarHBondContact CA-O 3.42Å; V25-E103 WeakPolarHBondContact CB-O 3.38Å; H26-E103 PolarHBondContact N-O 3.29Å; H26-E103 PolarHBondContact O-N 2.82Å; R41-E103 IonicContact CZ-OE2 3.28Å; R41-E103 VanDerWaalsContact CZ-OE2 3.3Å; R41-E103 IonicContact NH1-OE2 2.69Å; R41-E103 PolarHBondContact NH1-OE2 3.19Å; R41-E103 IonicContact NH2-OE2 2.81Å; R41-E103 PolarHBondContact NH2-OE2 2.96Å; E71-E103 CarbonylContact O-C 3.57Å; E71-E103 VanDerWaalsContact O-CA 3.28Å; E71-E103 WeakPolarHBondContact O-CA 3.5Å; R72-E103 HydrophobicContact CB-CB 4.26Å; R72-E103 HydrophobicContact CB-CG 4.47Å; R72-E103 HydrophobicContact CG-CB 4.22Å; E103-I105 HydrophobicContact CG-CG1 4.45Å; E103-I105 PolarHBondContact O-N 2.97Å
104L98.6Very high98Very high0 Ų045.3 Ų45.30%024%0.243CC..EExtended strand (participates in β ladder)trans-82.7106.4175.717958.9000108.9P17 V23 V25 V64 M67 V69 G70 E71P17-L104 HydrophobicContact CG-CD1 4.47Å; P17-L104 HydrophobicContact CG-CD2 3.56Å; V23-L104 HydrophobicContact CB-CD1 4Å; V23-L104 HydrophobicContact CG1-CD1 4.37Å; V25-L104 HydrophobicContact CG1-CD1 3.96Å; V64-L104 HydrophobicContact CG1-CD1 4.43Å; M67-L104 HydrophobicContact CB-CB 4.44Å; M67-L104 HydrophobicContact CB-CD2 4.03Å; M67-L104 HydrophobicContact CE-CB 4.09Å; V69-L104 HydrophobicContact CG2-CD2 4.34Å; V69-L104 HydrophobicContact CG2-CG 4.35Å; G70-L104 WeakPolarHBondContact CA-O 3.22Å; G70-L104 PolarHBondContact N-O 2.9Å; E71-L104 PolarHBondContact O-N 3.36Å
105I98.2Very high98Very high63 Ų6342.6 Ų42.632%0.32322%0.223SC..EExtended strand (participates in β ladder)trans-84.1-45.3-173.5-58.2173.8000110.7V24 H26 P46 V69 E103V24-I105 HydrophobicContact CB-CB 4.38Å; V24-I105 HydrophobicContact CG1-CB 4.27Å; V24-I105 HydrophobicContact CG1-CD1 4.42Å; V24-I105 WeakPolarHBondContact O-CB 3.34Å; V24-I105 PolarHBondContact O-N 2.91Å; H26-I105 HydrophobicContact CB-CD1 4.03Å; H26-I105 VanDerWaalsContact CD2-CD1 3.43Å; H26-I105 WeakPolarHBondContact CD2-CD1 3.36Å; P46-I105 HydrophobicContact CB-CD1 4Å; P46-I105 HydrophobicContact CG-CD1 3.95Å; V69-I105 WeakPolarHBondContact CG1-O 3.14Å; E103-I105 HydrophobicContact CG-CG1 4.45Å; E103-I105 PolarHBondContact O-N 2.97Å
106D98Very high98.1Very high53 Ų5337.8 Ų37.828%0.28320%0.197SC..EExtended strand (participates in β ladder)trans-160.9169.3-178.8-148.37.5000113.2R15 V24R15-D106 IonicContact CZ-OD1 3.3Å; R15-D106 IonicContact NH1-OD1 2.93Å; R15-D106 PolarHBondContact NH1-OD1 3.16Å; V24-D106 HydrophobicContact CB-CB 4.29Å; V24-D106 HydrophobicContact CG2-CB 4.25Å; V24-D106 PolarHBondContact N-O 3.28Å; V24-D106 PolarHBondContact O-N 3.41Å
107I97.6Very high98.1Very high29 Ų2939.8 Ų39.815%0.14920%0.204CC..EExtended strand (participates in β ladder)trans-125.2125.5170.7-57163.7000107.3R15 P17 Q21 V23 V69R15-I107 HydrophobicContact CB-CD1 4.23Å; P17-I107 HydrophobicContact CB-CD1 4.24Å; P17-I107 HydrophobicContact CG-CD1 3.82Å; P17-I107 HydrophobicContact CG-CG1 4.09Å; Q21-I107 HydrophobicContact CB-CG2 3.97Å; Q21-I107 HydrophobicContact CG-CG2 4.39Å; V23-I107 HydrophobicContact CG1-CG1 4.34Å; V69-I107 HydrophobicContact CG2-CD1 3.62Å; V69-I107 HydrophobicContact CG2-CG1 3.67Å
108L95Very high98.1Very high131 Ų13139.1 Ų39.169%0.68620%0.195SC*.  trans-98.90-178.2-54.3176.6000112R22 V24R22-L108 HydrophobicContact CB-CB 4.15Å; R22-L108 HydrophobicContact CG-CB 4.34Å; R22-L108 HydrophobicContact CG-CD1 4.05Å; R22-L108 PolarHBondContact O-N 2.85Å; V24-L108 HydrophobicContact CG2-CD1 3.74Å; V24-L108 HydrophobicContact CG2-CD2 4.25Å; V24-L108 HydrophobicContact CG2-CG 3.78Å

Retrieved 108 of 108 residues in 70.6 ms (Link to these results)

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