A0A673WW55_SALTR Loading...

Methyl-CpG binding domain protein 3a

AlphaFold DB , UniProt , Accession A0A673WW55, Species SALTR (Salmo trutta, Brown trout), Gene MBD3, Length 271 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
1M50.5Low77.9Confident188 Ų188107.9 Ų107.993%0.92652%0.524SS*.  0113.20-70.8164.2-160.500107.6K3 K23M1-K3 PolarHBondContact O-N 3.29Å; M1-K23 HydrophobicContact CE-CD 3.69Å; M1-K23 HydrophobicContact SD-CD 4.13Å; M1-K23 WeakPolarHBondContact SD-CE 3.4Å; M1-K23 PolarHBondContact SD-NZ 3.05Å
2E49.4Very low78.8Confident197 Ų197103.8 Ų103.892%0.92151%0.511SS*.  trans-62.6120.8179.8-68178.1149.500109.6K4E2-K4 PolarHBondContact O-N 3.18Å; E2-K4 VanDerWaalsContact O-N 3.11Å
3K61.3Low79.7Confident158 Ų158111.8 Ų111.869%0.68754%0.542SS*.  trans-76.296.4173.6-70.5175.6-177.7171.10106.9M1 R5 E18M1-K3 PolarHBondContact O-N 3.29Å; K3-R5 VanDerWaalsContact C-N 3.35Å; K3-R5 PolarHBondContact O-N 3.12Å; K3-E18 WeakPolarHBondContact CB-OE1 3.39Å
4K73.6Confident80.4Confident168 Ų168106.4 Ų106.473%0.7353%0.53SS*.  trans-73.494.1175.7-164.1171.9-175.9175.60108.4E2 W6E2-K4 PolarHBondContact O-N 3.18Å; E2-K4 VanDerWaalsContact O-N 3.11Å; K4-W6 HydrophobicContact CG-CE3 4.45Å; K4-W6 VanDerWaalsContact O-CE3 3.3Å; K4-W6 WeakPolarHBondContact O-CZ3 3.49Å
5R87.6Confident81.3Confident98 Ų98100 Ų10037%0.3750%0.497SS..EExtended strand (participates in β ladder)trans-95.9139.9168.1-61.9-175.1179.6179.6-3.3108.2K3 I17 E18 Y36K3-R5 VanDerWaalsContact C-N 3.35Å; K3-R5 PolarHBondContact O-N 3.12Å; R5-I17 WeakPolarHBondContact CA-O 3.36Å; R5-E18 HydrophobicContact CG-CB 4.07Å; R5-E18 HydrophobicContact CG-CG 4.07Å; R5-E18 IonicContact CZ-OE1 3.81Å; R5-E18 IonicContact NE-OE1 3.11Å; R5-E18 PolarHBondContact NE-OE1 3.16Å; R5-E18 VanDerWaalsContact NE-OE1 3.11Å; R5-E18 IonicContact NH2-OE1 3.82Å; R5-Y36 PolarHBondContact NH2-OH 3.28Å
6W90.7Very high82.1Confident103 Ų10398.1 Ų98.139%0.3949%0.487SS..EExtended strand (participates in β ladder)trans-135.4157.5173.863.496.4000110.5K4 Q16 I17 E19K4-W6 HydrophobicContact CG-CE3 4.45Å; K4-W6 VanDerWaalsContact O-CE3 3.3Å; K4-W6 WeakPolarHBondContact O-CZ3 3.49Å; W6-Q16 CarbonylContact O-C 3.47Å; W6-Q16 WeakPolarHBondContact O-CA 3.44Å; W6-I17 HydrophobicContact CD2-CG2 3.75Å; W6-I17 HydrophobicContact CG-CG2 3.8Å; W6-I17 HydrophobicContact CZ2-CD1 4.02Å; W6-I17 HydrophobicContact CZ2-CG1 4.11Å; W6-I17 HydrophobicContact CZ2-CG2 3.93Å; W6-I17 PolarHBondContact N-O 3.5Å; W6-I17 VanDerWaalsContact O-CG2 3.27Å; W6-I17 WeakPolarHBondContact O-CG2 3.42Å; W6-I17 PolarHBondContact O-N 3.31Å; W6-E19 HydrophobicContact CH2-CB 3.58Å; W6-E19 HydrophobicContact CZ3-CB 4.14Å
7D91.6Very high82.8Confident113 Ų11392.5 Ų92.560%0.60446%0.459SS*.EExtended strand (participates in β ladder)trans-73139.9-179-69-24.5000111
8C88.6Confident83.5Confident9 Ų987.8 Ų87.86%0.06144%0.435CS..  trans-99.2101.4176.7-177.40000109.9A10 L11 W15 I17 Y35 G67C8-A10 PolarHBondContact O-N 2.72Å; C8-L11 HydrophobicContact CB-CB 4.39Å; C8-L11 HydrophobicContact CB-CD1 4.34Å; C8-L11 HydrophobicContact CB-CG 4.46Å; C8-L11 PolarHBondContact O-N 3.23Å; C8-L11 VanDerWaalsContact O-N 3.12Å; C8-W15 PolarHBondContact N-O 3.37Å; C8-I17 HydrophobicContact CB-CG2 4.23Å; C8-Y35 HydrophobicContact CB-CE1 4.34Å; C8-G67 PolarHBondContact SG-O 2.93Å; C8-G67 VanDerWaalsContact SG-O 3.37Å
9S87Confident84Confident127 Ų12787.8 Ų87.889%0.88843%0.434SS*.THydrogen-bonded Turntrans-64.2-19.5179.458.10000114.2L11S9-L11 VanDerWaalsContact C-N 3.3Å
10A87.5Confident84.3Confident15 Ų1586.3 Ų86.312%0.12443%0.429CS..THydrogen-bonded Turntrans-81.1-5.9176.900000113.7C8 M57 F62 G67 M69C8-A10 PolarHBondContact O-N 2.72Å; A10-M57 WeakPolarHBondContact O-CE 3.45Å; A10-F62 HydrophobicContact CB-CD2 4.3Å; A10-F62 HydrophobicContact CB-CE2 3.94Å; A10-G67 WeakPolarHBondContact CB-O 3.37Å; A10-M69 HydrophobicContact CB-CG 4.04Å
11L88.8Confident84.7Confident11 Ų1185.7 Ų85.76%0.05843%0.431CS..SBendtrans-116.8167.8176.2-68.2179.9000109.9C8 S9 W15 Y35 L49 L53 M57 L59 F62C8-L11 HydrophobicContact CB-CB 4.39Å; C8-L11 HydrophobicContact CB-CD1 4.34Å; C8-L11 HydrophobicContact CB-CG 4.46Å; C8-L11 PolarHBondContact O-N 3.23Å; C8-L11 VanDerWaalsContact O-N 3.12Å; S9-L11 VanDerWaalsContact C-N 3.3Å; L11-W15 HydrophobicContact CB-CB 3.66Å; L11-W15 HydrophobicContact CB-CD2 4.41Å; L11-W15 HydrophobicContact CB-CG 3.82Å; L11-W15 HydrophobicContact CD1-CB 4.05Å; L11-W15 HydrophobicContact CD1-CD2 4.04Å; L11-W15 HydrophobicContact CD1-CE3 3.87Å; L11-W15 HydrophobicContact CD1-CG 4.16Å; L11-Y35 HydrophobicContact CD1-CD1 3.48Å; L11-Y35 VanDerWaalsContact CD1-CD1 3.48Å; L11-Y35 HydrophobicContact CD1-CE1 3.78Å; L11-Y35 HydrophobicContact CD1-CG 4.41Å; L11-L49 HydrophobicContact CD1-CD2 4.11Å; L11-L49 HydrophobicContact CD2-CD2 4.44Å; L11-L53 HydrophobicContact CD2-CD1 4Å; L11-M57 HydrophobicContact CD2-SD 4.1Å; L11-L59 HydrophobicContact CD2-CD2 4Å; L11-F62 HydrophobicContact CD1-CZ 4.2Å; L11-F62 HydrophobicContact CD2-CE2 4.13Å; L11-F62 HydrophobicContact CD2-CZ 4.19Å; L11-F62 HydrophobicContact CG-CE2 4.17Å; L11-F62 HydrophobicContact CG-CZ 4.17Å
12P88.9Confident86.6Confident58 Ų5881.4 Ų81.438%0.37740%0.404SS..SBendtrans-54.7159177.2-26.336.1000112.6G14 W15 L53 M57P12-G14 PolarHBondContact O-N 3.32Å; P12-W15 PolarHBondContact O-N 2.97Å; P12-L53 HydrophobicContact CG-CD2 4.43Å; P12-M57 HydrophobicContact CG-SD 4.26Å
13K90Very high88.5Confident208 Ų20878.8 Ų78.890%0.90439%0.39SS*.THydrogen-bonded Turntrans-55.5135.3-179-168.9174.2-178.4179.40111.2
14G89.6Confident89.8Confident37 Ų3775.9 Ų75.938%0.38139%0.389SS..THydrogen-bonded Turntrans90.14.1179.200000115.2P12 P38P12-G14 PolarHBondContact O-N 3.32Å; G14-P38 WeakPolarHBondContact O-CA 3.43Å
15W94.5Very high90.7Very high10 Ų1070.9 Ų70.94%0.03839%0.386CS..  trans-83130.7170.6-79.579.3000111.7C8 L11 P12 Y36 F43 L49 Y52 L53C8-W15 PolarHBondContact N-O 3.37Å; L11-W15 HydrophobicContact CB-CB 3.66Å; L11-W15 HydrophobicContact CB-CD2 4.41Å; L11-W15 HydrophobicContact CB-CG 3.82Å; L11-W15 HydrophobicContact CD1-CB 4.05Å; L11-W15 HydrophobicContact CD1-CD2 4.04Å; L11-W15 HydrophobicContact CD1-CE3 3.87Å; L11-W15 HydrophobicContact CD1-CG 4.16Å; P12-W15 PolarHBondContact O-N 2.97Å; W15-Y36 WeakPolarHBondContact CA-O 3.4Å; W15-Y36 VanDerWaalsContact CE3-O 3.32Å; W15-F43 AromaticContact CH2-CD2 3.85Å; W15-F43 HydrophobicContact CH2-CD2 3.85Å; W15-F43 AromaticContact CH2-CE2 3.39Å; W15-F43 HydrophobicContact CH2-CE2 3.39Å; W15-F43 AromaticContact CH2-CZ 3.83Å; W15-F43 HydrophobicContact CH2-CZ 3.83Å; W15-F43 AromaticContact CZ3-CD2 3.51Å; W15-F43 HydrophobicContact CZ3-CD2 3.51Å; W15-F43 AromaticContact CZ3-CE2 3.5Å; W15-F43 HydrophobicContact CZ3-CE2 3.5Å; W15-F43 HydrophobicContact CZ3-CG 4.37Å; W15-F43 HydrophobicContact CZ3-CZ 4.35Å; W15-L49 HydrophobicContact CE3-CD1 4.02Å; W15-L49 HydrophobicContact CH2-CD1 3.25Å; W15-L49 HydrophobicContact CZ2-CD1 4.22Å; W15-L49 HydrophobicContact CZ3-CD1 3.14Å; W15-Y52 AromaticContact CH2-CD1 3.74Å; W15-Y52 HydrophobicContact CH2-CD1 3.74Å; W15-Y52 AromaticContact CH2-CE1 4Å; W15-Y52 HydrophobicContact CH2-CE1 4Å; W15-Y52 AromaticContact CZ2-CD1 3.83Å; W15-Y52 HydrophobicContact CZ2-CD1 3.83Å; W15-Y52 AromaticContact CZ2-CE1 3.83Å; W15-Y52 HydrophobicContact CZ2-CE1 3.83Å; W15-L53 HydrophobicContact CH2-CD2 4.47Å; W15-L53 HydrophobicContact CZ2-CD1 4.41Å; W15-L53 HydrophobicContact CZ2-CD2 3.59Å; W15-L53 HydrophobicContact CZ2-CG 4.07Å
16Q94.6Very high90.6Very high70 Ų7075.5 Ų75.533%0.32742%0.417SS..EExtended strand (participates in β ladder)trans-116.8149.2-179.7-61.9-175.2-31.100111.3W6 Y35 Y36W6-Q16 CarbonylContact O-C 3.47Å; W6-Q16 WeakPolarHBondContact O-CA 3.44Å; Q16-Y35 CarbonylContact O-C 3.47Å; Q16-Y35 VanDerWaalsContact O-CA 3.26Å; Q16-Y35 WeakPolarHBondContact O-CA 3.41Å; Q16-Y36 PolarHBondContact N-O 3.3Å; Q16-Y36 PolarHBondContact O-N 3.03Å
17I94.3Very high90.4Very high2 Ų272.2 Ų72.21%0.0141%0.409CS..EExtended strand (participates in β ladder)trans-118.2141.8175.3178.8178.8000109.3R5 W6 C8 V33 Y34 Y35R5-I17 WeakPolarHBondContact CA-O 3.36Å; W6-I17 HydrophobicContact CD2-CG2 3.75Å; W6-I17 HydrophobicContact CG-CG2 3.8Å; W6-I17 HydrophobicContact CZ2-CD1 4.02Å; W6-I17 HydrophobicContact CZ2-CG1 4.11Å; W6-I17 HydrophobicContact CZ2-CG2 3.93Å; W6-I17 PolarHBondContact N-O 3.5Å; W6-I17 VanDerWaalsContact O-CG2 3.27Å; W6-I17 WeakPolarHBondContact O-CG2 3.42Å; W6-I17 PolarHBondContact O-N 3.31Å; C8-I17 HydrophobicContact CB-CG2 4.23Å; I17-V33 HydrophobicContact CD1-CG1 3.59Å; I17-V33 HydrophobicContact CG1-CG1 3.62Å; I17-Y34 CarbonylContact C-O 3.58Å; I17-Y34 WeakPolarHBondContact CA-O 3.33Å; I17-Y35 HydrophobicContact CB-CD1 4.09Å; I17-Y35 HydrophobicContact CB-CE1 3.91Å; I17-Y35 HydrophobicContact CD1-CE1 3.95Å; I17-Y35 HydrophobicContact CD1-CE2 4.36Å; I17-Y35 WeakPolarHBondContact CD1-OH 3.29Å; I17-Y35 HydrophobicContact CG1-CD1 4.47Å; I17-Y35 HydrophobicContact CG1-CE1 4.06Å; I17-Y35 HydrophobicContact CG1-CE2 4.46Å
18E94Very high90.3Very high9 Ų969.5 Ų69.54%0.04240%0.403CS..EExtended strand (participates in β ladder)trans-133122.6180-172-177.6-122.800108.8K3 R5 V20 V33 Y34 Y36K3-E18 WeakPolarHBondContact CB-OE1 3.39Å; R5-E18 HydrophobicContact CG-CB 4.07Å; R5-E18 HydrophobicContact CG-CG 4.07Å; R5-E18 IonicContact CZ-OE1 3.81Å; R5-E18 IonicContact NE-OE1 3.11Å; R5-E18 PolarHBondContact NE-OE1 3.16Å; R5-E18 VanDerWaalsContact NE-OE1 3.11Å; R5-E18 IonicContact NH2-OE1 3.82Å; E18-V20 HydrophobicContact CG-CG2 3.91Å; E18-V33 WeakPolarHBondContact O-CA 3.4Å; E18-Y34 PolarHBondContact N-O 3.01Å; E18-Y34 PolarHBondContact O-N 3.45Å; E18-Y36 HydrophobicContact CB-CD2 4.35Å; E18-Y36 HydrophobicContact CB-CE2 3.67Å; E18-Y36 HydrophobicContact CG-CE2 4.39Å; E18-Y36 VanDerWaalsContact OE2-CE2 3.29Å; E18-Y36 WeakPolarHBondContact OE2-CE2 3.4Å; E18-Y36 VanDerWaalsContact OE2-CZ 3.3Å; E18-Y36 PolarHBondContact OE2-OH 2.9Å
19E92.8Very high90.3Very high88 Ų8871.9 Ų71.941%0.41143%0.429SS..EExtended strand (participates in β ladder)trans-102.5124.7172.2-175.4170.9-167.900109.9W6 S31 D32 V33W6-E19 HydrophobicContact CH2-CB 3.58Å; W6-E19 HydrophobicContact CZ3-CB 4.14Å; E19-S31 WeakPolarHBondContact OE1-CB 3.42Å; E19-S31 PolarHBondContact OE1-OG 3.26Å; E19-D32 CarbonylContact C-O 3.51Å; E19-D32 WeakPolarHBondContact CA-O 3.43Å; E19-V33 HydrophobicContact CB-CG2 4.4Å; E19-V33 HydrophobicContact CG-CG2 4.22Å
20V91.9Very high90.4Very high56 Ų5672.5 Ų72.534%0.33942%0.416SS..EExtended strand (participates in β ladder)trans-120.8114.6-175.8-177.10000109.4E18 S31 D32 Y34E18-V20 HydrophobicContact CG-CG2 3.91Å; V20-S31 WeakPolarHBondContact O-CA 3.49Å; V20-D32 PolarHBondContact N-O 2.98Å; V20-D32 PolarHBondContact O-N 2.96Å; V20-Y34 HydrophobicContact CB-CE2 4.09Å; V20-Y34 HydrophobicContact CG2-CD2 3.92Å; V20-Y34 HydrophobicContact CG2-CE2 3.87Å
21T90.9Very high90.5Very high74 Ų7472.6 Ų72.645%0.45442%0.415SS..EExtended strand (participates in β ladder)trans-78.7129.9174.4-47.50000111.1
22R90.5Very high90.6Very high98 Ų9874.3 Ų74.337%0.3742%0.424SS..  trans-69.3132.8175.7-62.5179.1-174.2-172.13.1110.2S27 A28 G29 K30 D32R22-S27 VanDerWaalsContact CD-OG 3.29Å; R22-S27 WeakPolarHBondContact CD-OG 3.45Å; R22-S27 PolarHBondContact NH1-OG 3.42Å; R22-A28 WeakPolarHBondContact O-CA 3.43Å; R22-G29 PolarHBondContact O-N 3.05Å; R22-K30 WeakPolarHBondContact CB-O 3.35Å; R22-K30 WeakPolarHBondContact CG-O 3.25Å; R22-K30 PolarHBondContact N-O 3.17Å; R22-D32 IonicContact CZ-OD1 3.62Å; R22-D32 IonicContact CZ-OD2 3.35Å; R22-D32 IonicContact NE-OD1 3.66Å; R22-D32 IonicContact NE-OD2 2.72Å; R22-D32 PolarHBondContact NE-OD2 2.96Å; R22-D32 VanDerWaalsContact NH2-CG 3.35Å; R22-D32 IonicContact NH2-OD1 2.75Å; R22-D32 PolarHBondContact NH2-OD1 3.31Å; R22-D32 IonicContact NH2-OD2 3.14Å; R22-D32 PolarHBondContact NH2-OD2 3.45Å; R22-D32 VanDerWaalsContact NH2-OD2 3.14Å
23K91.1Very high90.9Very high142 Ų14272 Ų7262%0.61741%0.41SS*.  trans-98.3-15.7-173.3-62.7-161.7168.1740115.1M1M1-K23 HydrophobicContact CE-CD 3.69Å; M1-K23 HydrophobicContact SD-CD 4.13Å; M1-K23 WeakPolarHBondContact SD-CE 3.4Å; M1-K23 PolarHBondContact SD-NZ 3.05Å
24S88.4Confident91.1Very high97 Ų9764.5 Ų64.568%0.67838%0.376SS*.SBendtrans-149.1164.7-171.357.10000112.2
25G91Very high91.4Very high64 Ų6462.8 Ų62.866%0.6636%0.358SS*.SBendtrans78-177.2-179.400000114.2S27 A28G25-S27 PolarHBondContact O-N 3.09Å; G25-A28 WeakPolarHBondContact O-CB 3.3Å; G25-A28 PolarHBondContact O-N 3.31Å
26L85.6Confident91.5Very high195 Ų19563.1 Ų63.1100%1.02136%0.359SS*.THydrogen-bonded Turntrans-60.6-10.7-176.2-62.7173.8000114.9
27S88.1Confident91.4Very high33 Ų3360 Ų6023%0.23135%0.345CS..THydrogen-bonded Turntrans-117.116.3178.961.70000113.3R22 G25 G29 K30R22-S27 VanDerWaalsContact CD-OG 3.29Å; R22-S27 WeakPolarHBondContact CD-OG 3.45Å; R22-S27 PolarHBondContact NH1-OG 3.42Å; G25-S27 PolarHBondContact O-N 3.09Å; S27-G29 PolarHBondContact O-N 3.48Å; S27-K30 WeakPolarHBondContact O-CB 3.44Å; S27-K30 PolarHBondContact O-N 3.48Å; S27-K30 VanDerWaalsContact O-N 3.09Å
28A89.4Confident91.3Very high56 Ų5664 Ų6446%0.46337%0.372SS..THydrogen-bonded Turntrans-52.4136.9171.400000110.4R22 G25 K30R22-A28 WeakPolarHBondContact O-CA 3.43Å; G25-A28 WeakPolarHBondContact O-CB 3.3Å; G25-A28 PolarHBondContact O-N 3.31Å; A28-K30 VanDerWaalsContact C-N 3.33Å; A28-K30 PolarHBondContact O-N 2.93Å
29G86.8Confident91.1Very high59 Ų5968.9 Ų68.961%0.60840%0.402SS*.THydrogen-bonded Turntrans88.2-18.9-175.100000115.2R22 S27R22-G29 PolarHBondContact O-N 3.05Å; S27-G29 PolarHBondContact O-N 3.48Å
30K90.3Very high91Very high141 Ų14167 Ų6761%0.61341%0.406SS*.  trans-74.1145.9169-65.6-172.2179.2178.10110.4R22 S27 A28R22-K30 WeakPolarHBondContact CB-O 3.35Å; R22-K30 WeakPolarHBondContact CG-O 3.25Å; R22-K30 PolarHBondContact N-O 3.17Å; S27-K30 WeakPolarHBondContact O-CB 3.44Å; S27-K30 PolarHBondContact O-N 3.48Å; S27-K30 VanDerWaalsContact O-N 3.09Å; A28-K30 VanDerWaalsContact C-N 3.33Å; A28-K30 PolarHBondContact O-N 2.93Å
31S89.6Confident91.1Very high17 Ų1769.3 Ų69.312%0.11941%0.412CS..EExtended strand (participates in β ladder)trans-106.1140.7176.360.10000112.8E19 V20 R65E19-S31 WeakPolarHBondContact OE1-CB 3.42Å; E19-S31 PolarHBondContact OE1-OG 3.26Å; V20-S31 WeakPolarHBondContact O-CA 3.49Å; S31-R65 PolarHBondContact OG-NH2 2.89Å
32D91.4Very high91.3Very high46 Ų4670.2 Ų70.225%0.24641%0.409CS..EExtended strand (participates in β ladder)trans-104142169.8-68.1-60000109.5E19 V20 R22 Y34E19-D32 CarbonylContact C-O 3.51Å; E19-D32 WeakPolarHBondContact CA-O 3.43Å; V20-D32 PolarHBondContact N-O 2.98Å; V20-D32 PolarHBondContact O-N 2.96Å; R22-D32 IonicContact CZ-OD1 3.62Å; R22-D32 IonicContact CZ-OD2 3.35Å; R22-D32 IonicContact NE-OD1 3.66Å; R22-D32 IonicContact NE-OD2 2.72Å; R22-D32 PolarHBondContact NE-OD2 2.96Å; R22-D32 VanDerWaalsContact NH2-CG 3.35Å; R22-D32 IonicContact NH2-OD1 2.75Å; R22-D32 PolarHBondContact NH2-OD1 3.31Å; R22-D32 IonicContact NH2-OD2 3.14Å; R22-D32 PolarHBondContact NH2-OD2 3.45Å; R22-D32 VanDerWaalsContact NH2-OD2 3.14Å; D32-Y34 HydrophobicContact CB-CE2 4.04Å
33V93.7Very high91.6Very high11 Ų1165.7 Ų65.77%0.06739%0.392CS..EExtended strand (participates in β ladder)trans-110.2133178.81760000109.8I17 E18 E19 Y35I17-V33 HydrophobicContact CD1-CG1 3.59Å; I17-V33 HydrophobicContact CG1-CG1 3.62Å; E18-V33 WeakPolarHBondContact O-CA 3.4Å; E19-V33 HydrophobicContact CB-CG2 4.4Å; E19-V33 HydrophobicContact CG-CG2 4.22Å; V33-Y35 HydrophobicContact CG1-CD2 4.4Å; V33-Y35 HydrophobicContact CG1-CE2 3.75Å
34Y96Very high91.8Very high50 Ų5068 Ų6820%0.19640%0.397CS..EExtended strand (participates in β ladder)trans-124.7145.2177-56.2-69.2000110.9I17 E18 V20 D32 K42 F43 R44I17-Y34 CarbonylContact C-O 3.58Å; I17-Y34 WeakPolarHBondContact CA-O 3.33Å; E18-Y34 PolarHBondContact N-O 3.01Å; E18-Y34 PolarHBondContact O-N 3.45Å; V20-Y34 HydrophobicContact CB-CE2 4.09Å; V20-Y34 HydrophobicContact CG2-CD2 3.92Å; V20-Y34 HydrophobicContact CG2-CE2 3.87Å; D32-Y34 HydrophobicContact CB-CE2 4.04Å; Y34-K42 HydrophobicContact CD1-CD 4.4Å; Y34-K42 HydrophobicContact CD1-CG 4.46Å; Y34-K42 HydrophobicContact CG-CD 4.46Å; Y34-F43 VanDerWaalsContact CA-O 3.31Å; Y34-F43 WeakPolarHBondContact CA-O 3.28Å; Y34-R44 HydrophobicContact CD1-CB 3.97Å; Y34-R44 HydrophobicContact CE1-CB 3.96Å
35Y95.4Very high92Very high0 Ų065.4 Ų65.40%038%0.379CS..EExtended strand (participates in β ladder)trans-111.2149171.2-67.8-99.3000110.3C8 L11 Q16 I17 V33 K42 F43 L49 F62 F64 G67C8-Y35 HydrophobicContact CB-CE1 4.34Å; L11-Y35 HydrophobicContact CD1-CD1 3.48Å; L11-Y35 VanDerWaalsContact CD1-CD1 3.48Å; L11-Y35 HydrophobicContact CD1-CE1 3.78Å; L11-Y35 HydrophobicContact CD1-CG 4.41Å; Q16-Y35 CarbonylContact O-C 3.47Å; Q16-Y35 VanDerWaalsContact O-CA 3.26Å; Q16-Y35 WeakPolarHBondContact O-CA 3.41Å; I17-Y35 HydrophobicContact CB-CD1 4.09Å; I17-Y35 HydrophobicContact CB-CE1 3.91Å; I17-Y35 HydrophobicContact CD1-CE1 3.95Å; I17-Y35 HydrophobicContact CD1-CE2 4.36Å; I17-Y35 WeakPolarHBondContact CD1-OH 3.29Å; I17-Y35 HydrophobicContact CG1-CD1 4.47Å; I17-Y35 HydrophobicContact CG1-CE1 4.06Å; I17-Y35 HydrophobicContact CG1-CE2 4.46Å; V33-Y35 HydrophobicContact CG1-CD2 4.4Å; V33-Y35 HydrophobicContact CG1-CE2 3.75Å; Y35-K42 CarbonylContact O-C 3.56Å; Y35-K42 WeakPolarHBondContact O-CA 3.21Å; Y35-F43 PolarHBondContact N-O 3.24Å; Y35-F43 WeakPolarHBondContact O-CD2 3.35Å; Y35-F43 PolarHBondContact O-N 3.24Å; Y35-L49 HydrophobicContact CD2-CD2 4.46Å; Y35-L49 HydrophobicContact CG-CD2 4.32Å; Y35-F62 HydrophobicContact CE1-CE1 4.38Å; Y35-F62 AromaticContact CE1-CZ 3.74Å; Y35-F62 HydrophobicContact CE1-CZ 3.74Å; Y35-F62 HydrophobicContact CE2-CE1 4.49Å; Y35-F62 AromaticContact CZ-CZ 3.67Å; Y35-F62 WeakPolarHBondContact OH-CZ 3.49Å; Y35-F64 AromaticContact CD2-CD2 3.97Å; Y35-F64 HydrophobicContact CD2-CD2 3.97Å; Y35-F64 HydrophobicContact CD2-CE1 4.27Å; Y35-F64 AromaticContact CD2-CE2 3.32Å; Y35-F64 HydrophobicContact CD2-CE2 3.32Å; Y35-F64 AromaticContact CD2-CZ 3.49Å; Y35-F64 HydrophobicContact CD2-CZ 3.49Å; Y35-F64 VanDerWaalsContact CD2-CZ 3.49Å; Y35-F64 HydrophobicContact CE2-CD1 4.22Å; Y35-F64 AromaticContact CE2-CD2 3.61Å; Y35-F64 HydrophobicContact CE2-CD2 3.61Å; Y35-F64 HydrophobicContact CE2-CE1 4.08Å; Y35-F64 AromaticContact CE2-CE2 3.45Å; Y35-F64 HydrophobicContact CE2-CE2 3.45Å; Y35-F64 VanDerWaalsContact CE2-CE2 3.45Å; Y35-F64 HydrophobicContact CE2-CG 4Å; Y35-F64 AromaticContact CE2-CZ 3.69Å; Y35-F64 HydrophobicContact CE2-CZ 3.69Å; Y35-F64 WeakPolarHBondContact CE2-O 3.48Å; Y35-F64 HydrophobicContact CG-CE2 4.42Å; Y35-F64 PolarHBondContact OH-O 3.33Å; Y35-G67 WeakPolarHBondContact OH-CA 3.41Å; Y35-G67 PolarHBondContact OH-N 2.99Å
36Y95.4Very high92.1Very high17 Ų1765.5 Ų65.57%0.06736%0.361CS..EExtended strand (participates in β ladder)trans-124.4128.3176.7-64.5-91.2000109R5 W15 Q16 E18 K41 K42R5-Y36 PolarHBondContact NH2-OH 3.28Å; W15-Y36 WeakPolarHBondContact CA-O 3.4Å; W15-Y36 VanDerWaalsContact CE3-O 3.32Å; Q16-Y36 PolarHBondContact N-O 3.3Å; Q16-Y36 PolarHBondContact O-N 3.03Å; E18-Y36 HydrophobicContact CB-CD2 4.35Å; E18-Y36 HydrophobicContact CB-CE2 3.67Å; E18-Y36 HydrophobicContact CG-CE2 4.39Å; E18-Y36 VanDerWaalsContact OE2-CE2 3.29Å; E18-Y36 WeakPolarHBondContact OE2-CE2 3.4Å; E18-Y36 VanDerWaalsContact OE2-CZ 3.3Å; E18-Y36 PolarHBondContact OE2-OH 2.9Å; Y36-K41 VanDerWaalsContact CA-O 3.27Å; Y36-K41 WeakPolarHBondContact CA-O 3.44Å; Y36-K42 HydrophobicContact CD1-CB 4.05Å; Y36-K42 HydrophobicContact CD1-CG 4.35Å; Y36-K42 HydrophobicContact CE1-CB 3.67Å; Y36-K42 HydrophobicContact CE1-CD 3.89Å; Y36-K42 HydrophobicContact CE1-CG 3.7Å; Y36-K42 WeakPolarHBondContact OH-CD 3.4Å; Y36-K42 WeakPolarHBondContact OH-CE 3.09Å; Y36-K42 PolarHBondContact OH-NZ 3.03Å
37S92.3Very high92.4Very high5 Ų560 Ų604%0.03534%0.337CS..  trans-68.4166.5171.360.60000110.6T39 G40 K41S37-T39 PolarHBondContact O-N 3.39Å; S37-T39 PolarHBondContact OG-N 2.94Å; S37-T39 PolarHBondContact OG-OG1 3.33Å; S37-G40 WeakPolarHBondContact O-CA 3.41Å; S37-G40 PolarHBondContact O-N 2.96Å; S37-G40 PolarHBondContact OG-N 3.44Å; S37-K41 PolarHBondContact N-O 3.18Å; S37-K41 WeakPolarHBondContact OG-CB 3.28Å; S37-K41 PolarHBondContact OG-N 3.04Å
38P91.9Very high92.6Very high87 Ų8760.9 Ų60.957%0.56534%0.337SS*.THydrogen-bonded Turntrans-55.3-23.6169.8-25.633.2000113.5G14 G40G14-P38 WeakPolarHBondContact O-CA 3.43Å; P38-G40 VanDerWaalsContact C-N 3.31Å
39T91.4Very high92.8Very high111 Ų11158.2 Ų58.268%0.68132%0.315SS*.THydrogen-bonded Turntrans-87.23.7175.555.70000113.5S37S37-T39 PolarHBondContact O-N 3.39Å; S37-T39 PolarHBondContact OG-N 2.94Å; S37-T39 PolarHBondContact OG-OG1 3.33Å
40G89.6Confident92.9Very high48 Ų4857.1 Ų57.150%0.49530%0.301SS..  trans80.37.6179.300000115.1S37 P38 K42S37-G40 WeakPolarHBondContact O-CA 3.41Å; S37-G40 PolarHBondContact O-N 2.96Å; S37-G40 PolarHBondContact OG-N 3.44Å; P38-G40 VanDerWaalsContact C-N 3.31Å; G40-K42 PolarHBondContact O-N 3.02Å
41K94.6Very high92.9Very high105 Ų10560 Ų6046%0.45731%0.308SS..  trans-71.4129180-173.3173.1178.7174.50110.2Y36 S37 F43 Y52Y36-K41 VanDerWaalsContact CA-O 3.27Å; Y36-K41 WeakPolarHBondContact CA-O 3.44Å; S37-K41 PolarHBondContact N-O 3.18Å; S37-K41 WeakPolarHBondContact OG-CB 3.28Å; S37-K41 PolarHBondContact OG-N 3.04Å; K41-F43 HydrophobicContact CB-CE2 3.98Å; K41-F43 HydrophobicContact CB-CZ 4.14Å; K41-F43 HydrophobicContact CD-CE1 4.36Å; K41-F43 HydrophobicContact CD-CE2 4.46Å; K41-F43 HydrophobicContact CD-CZ 3.8Å; K41-F43 HydrophobicContact CG-CE2 4.05Å; K41-F43 HydrophobicContact CG-CZ 3.84Å; K41-F43 WeakPolarHBondContact O-CD2 3.33Å; K41-F43 WeakPolarHBondContact O-CE2 3.3Å; K41-Y52 HydrophobicContact CD-CD2 4.26Å; K41-Y52 HydrophobicContact CD-CE2 3.83Å
42K95.3Very high92.9Very high93 Ų9363.9 Ų63.940%0.40432%0.32SS..EExtended strand (participates in β ladder)trans-87.9135.2-177.4-171.9173.9-178.4160.30112.7Y34 Y35 Y36 G40Y34-K42 HydrophobicContact CD1-CD 4.4Å; Y34-K42 HydrophobicContact CD1-CG 4.46Å; Y34-K42 HydrophobicContact CG-CD 4.46Å; Y35-K42 CarbonylContact O-C 3.56Å; Y35-K42 WeakPolarHBondContact O-CA 3.21Å; Y36-K42 HydrophobicContact CD1-CB 4.05Å; Y36-K42 HydrophobicContact CD1-CG 4.35Å; Y36-K42 HydrophobicContact CE1-CB 3.67Å; Y36-K42 HydrophobicContact CE1-CD 3.89Å; Y36-K42 HydrophobicContact CE1-CG 3.7Å; Y36-K42 WeakPolarHBondContact OH-CD 3.4Å; Y36-K42 WeakPolarHBondContact OH-CE 3.09Å; Y36-K42 PolarHBondContact OH-NZ 3.03Å; G40-K42 PolarHBondContact O-N 3.02Å
43F95.9Very high92.7Very high2 Ų262.6 Ų62.61%0.00931%0.314CS..EExtended strand (participates in β ladder)trans-123.4135.5177.2-57.1-90.9000110.4W15 Y34 Y35 K41 Q48 L49 Y52W15-F43 AromaticContact CH2-CD2 3.85Å; W15-F43 HydrophobicContact CH2-CD2 3.85Å; W15-F43 AromaticContact CH2-CE2 3.39Å; W15-F43 HydrophobicContact CH2-CE2 3.39Å; W15-F43 AromaticContact CH2-CZ 3.83Å; W15-F43 HydrophobicContact CH2-CZ 3.83Å; W15-F43 AromaticContact CZ3-CD2 3.51Å; W15-F43 HydrophobicContact CZ3-CD2 3.51Å; W15-F43 AromaticContact CZ3-CE2 3.5Å; W15-F43 HydrophobicContact CZ3-CE2 3.5Å; W15-F43 HydrophobicContact CZ3-CG 4.37Å; W15-F43 HydrophobicContact CZ3-CZ 4.35Å; Y34-F43 VanDerWaalsContact CA-O 3.31Å; Y34-F43 WeakPolarHBondContact CA-O 3.28Å; Y35-F43 PolarHBondContact N-O 3.24Å; Y35-F43 WeakPolarHBondContact O-CD2 3.35Å; Y35-F43 PolarHBondContact O-N 3.24Å; K41-F43 HydrophobicContact CB-CE2 3.98Å; K41-F43 HydrophobicContact CB-CZ 4.14Å; K41-F43 HydrophobicContact CD-CE1 4.36Å; K41-F43 HydrophobicContact CD-CE2 4.46Å; K41-F43 HydrophobicContact CD-CZ 3.8Å; K41-F43 HydrophobicContact CG-CE2 4.05Å; K41-F43 HydrophobicContact CG-CZ 3.84Å; K41-F43 WeakPolarHBondContact O-CD2 3.33Å; K41-F43 WeakPolarHBondContact O-CE2 3.3Å; F43-Q48 HydrophobicContact CD1-CG 4.03Å; F43-L49 HydrophobicContact CB-CD1 4.47Å; F43-L49 HydrophobicContact CD1-CD1 4.36Å; F43-L49 HydrophobicContact CD2-CD1 4.29Å; F43-L49 HydrophobicContact CG-CD1 4.11Å; F43-Y52 VanDerWaalsContact CE1-CB 3.45Å; F43-Y52 AromaticContact CE1-CD1 3.95Å; F43-Y52 HydrophobicContact CE1-CD1 3.95Å; F43-Y52 AromaticContact CE1-CD2 3.94Å; F43-Y52 HydrophobicContact CE1-CD2 3.94Å; F43-Y52 AromaticContact CE1-CG 3.5Å; F43-Y52 HydrophobicContact CE1-CG 3.5Å; F43-Y52 VanDerWaalsContact CE1-CG 3.5Å; F43-Y52 HydrophobicContact CE2-CD1 4.31Å; F43-Y52 AromaticContact CZ-CD1 3.44Å; F43-Y52 HydrophobicContact CZ-CD1 3.44Å; F43-Y52 VanDerWaalsContact CZ-CD1 3.44Å; F43-Y52 AromaticContact CZ-CD2 3.77Å; F43-Y52 HydrophobicContact CZ-CD2 3.77Å; F43-Y52 AromaticContact CZ-CE1 3.83Å; F43-Y52 HydrophobicContact CZ-CE1 3.83Å; F43-Y52 HydrophobicContact CZ-CE2 4.12Å; F43-Y52 AromaticContact CZ-CG 3.39Å; F43-Y52 HydrophobicContact CZ-CG 3.39Å
44R95.1Very high92.2Very high191 Ų19163.8 Ų63.872%0.72133%0.328SS*.  trans-117.6-1-174.358.1174.4175.3176.50.1114.3Y34 Q48Y34-R44 HydrophobicContact CD1-CB 3.97Å; Y34-R44 HydrophobicContact CE1-CB 3.96Å; R44-Q48 VanDerWaalsContact CG-OE1 3.29Å
45S93.7Very high91.3Very high43 Ų4370 Ų7030%0.30136%0.364SS..SBendtrans-155.8154.717769.60000113.2Q48 L49 F64S45-Q48 WeakPolarHBondContact O-CB 3.46Å; S45-Q48 PolarHBondContact O-N 2.91Å; S45-Q48 VanDerWaalsContact O-N 3.17Å; S45-Q48 WeakPolarHBondContact OG-CB 3.21Å; S45-L49 PolarHBondContact O-N 3.44Å; S45-F64 VanDerWaalsContact CA-CZ 3.44Å; S45-F64 VanDerWaalsContact N-CZ 3.28Å
46K92.1Very high90.4Very high66 Ų6678.5 Ų78.529%0.28741%0.405SS..Hα-helixtrans-55.5-46.3176.9-171.4176.9171.6171.60113.4Q48 L49 A50 L59 S60 F62 F64K46-Q48 VanDerWaalsContact C-N 3.28Å; K46-Q48 PolarHBondContact O-N 3.29Å; K46-L49 PolarHBondContact O-N 2.93Å; K46-A50 WeakPolarHBondContact O-CB 3.26Å; K46-A50 PolarHBondContact O-N 3.02Å; K46-L59 WeakPolarHBondContact CE-O 3.37Å; K46-L59 PolarHBondContact NZ-O 3.39Å; K46-S60 PolarHBondContact NZ-O 3.5Å; K46-S60 VanDerWaalsContact NZ-O 3.07Å; K46-F62 VanDerWaalsContact CE-O 3.27Å; K46-F62 WeakPolarHBondContact CE-O 3.43Å; K46-F62 PolarHBondContact NZ-O 3.47Å; K46-F64 VanDerWaalsContact CA-CD2 3.5Å; K46-F64 HydrophobicContact CB-CB 3.89Å; K46-F64 HydrophobicContact CB-CD2 3.87Å; K46-F64 HydrophobicContact CB-CG 4.03Å; K46-F64 HydrophobicContact CG-CB 4.46Å; K46-F64 VanDerWaalsContact N-CD2 3.33Å
47P92.5Very high89.5Confident79 Ų7980.2 Ų80.251%0.51341%0.414SS..Hα-helixtrans-67.4-27.7178.7-21.334.9000113.5R51P47-R51 WeakPolarHBondContact O-CG 3.41Å; P47-R51 PolarHBondContact O-N 2.97Å; P47-R51 PolarHBondContact O-NE 2.86Å
48Q92.8Very high89Confident51 Ų5184.1 Ų84.124%0.23843%0.434CS..Hα-helixtrans-71.1-42.3174.6-167.8-169.914.700110.8F43 R44 S45 K46 Y52F43-Q48 HydrophobicContact CD1-CG 4.03Å; R44-Q48 VanDerWaalsContact CG-OE1 3.29Å; S45-Q48 WeakPolarHBondContact O-CB 3.46Å; S45-Q48 PolarHBondContact O-N 2.91Å; S45-Q48 VanDerWaalsContact O-N 3.17Å; S45-Q48 WeakPolarHBondContact OG-CB 3.21Å; K46-Q48 VanDerWaalsContact C-N 3.28Å; K46-Q48 PolarHBondContact O-N 3.29Å; Q48-Y52 PolarHBondContact O-N 3.3Å
49L92.1Very high88.7Confident0 Ų080.4 Ų80.40%041%0.409CS..Hα-helixtrans-64.6-45.1175.8-175.761.1000111.7L11 W15 Y35 F43 S45 K46 R51 Y52 L53 L59 F62 F64L11-L49 HydrophobicContact CD1-CD2 4.11Å; L11-L49 HydrophobicContact CD2-CD2 4.44Å; W15-L49 HydrophobicContact CE3-CD1 4.02Å; W15-L49 HydrophobicContact CH2-CD1 3.25Å; W15-L49 HydrophobicContact CZ2-CD1 4.22Å; W15-L49 HydrophobicContact CZ3-CD1 3.14Å; Y35-L49 HydrophobicContact CD2-CD2 4.46Å; Y35-L49 HydrophobicContact CG-CD2 4.32Å; F43-L49 HydrophobicContact CB-CD1 4.47Å; F43-L49 HydrophobicContact CD1-CD1 4.36Å; F43-L49 HydrophobicContact CD2-CD1 4.29Å; F43-L49 HydrophobicContact CG-CD1 4.11Å; S45-L49 PolarHBondContact O-N 3.44Å; K46-L49 PolarHBondContact O-N 2.93Å; L49-R51 PolarHBondContact O-N 3.3Å; L49-Y52 PolarHBondContact O-N 3.44Å; L49-Y52 VanDerWaalsContact O-N 3.11Å; L49-L53 HydrophobicContact CD1-CD1 4.08Å; L49-L53 HydrophobicContact CD1-CG 4.48Å; L49-L53 HydrophobicContact CG-CD1 4.14Å; L49-L53 PolarHBondContact O-N 2.99Å; L49-L59 HydrophobicContact CB-CD1 4.24Å; L49-L59 HydrophobicContact CD2-CD1 4.07Å; L49-L59 HydrophobicContact CG-CD1 3.79Å; L49-F62 HydrophobicContact CD2-CE1 3.87Å; L49-F62 HydrophobicContact CD2-CZ 4.5Å; L49-F64 HydrophobicContact CB-CE2 4.36Å; L49-F64 HydrophobicContact CD2-CD2 4.26Å; L49-F64 HydrophobicContact CD2-CE2 4.14Å
50A89.8Confident88.4Confident37 Ų3778.5 Ų78.531%0.30640%0.401SS..Hα-helixtrans-60.3-42.2177.900000112.6K46 Y52 G54 L59K46-A50 WeakPolarHBondContact O-CB 3.26Å; K46-A50 PolarHBondContact O-N 3.02Å; A50-Y52 VanDerWaalsContact C-N 3.26Å; A50-Y52 PolarHBondContact O-N 3.32Å; A50-G54 WeakPolarHBondContact O-CA 3.27Å; A50-G54 PolarHBondContact O-N 3Å; A50-L59 HydrophobicContact CB-CD1 3.94Å
51R90.3Very high88.2Confident200 Ų20076.4 Ų76.476%0.75538%0.378SS*.Hα-helixtrans-64.2-30.7175.8-78.6-175.8-72.7169.1-6113.3P47 L49P47-R51 WeakPolarHBondContact O-CG 3.41Å; P47-R51 PolarHBondContact O-N 2.97Å; P47-R51 PolarHBondContact O-NE 2.86Å; L49-R51 PolarHBondContact O-N 3.3Å
52Y89.9Confident88Confident99 Ų9971.5 Ų71.539%0.38836%0.357SS..Hα-helixtrans-80.5-40.1-179.7-176.5-96.6000112.7W15 K41 F43 Q48 L49 A50W15-Y52 AromaticContact CH2-CD1 3.74Å; W15-Y52 HydrophobicContact CH2-CD1 3.74Å; W15-Y52 AromaticContact CH2-CE1 4Å; W15-Y52 HydrophobicContact CH2-CE1 4Å; W15-Y52 AromaticContact CZ2-CD1 3.83Å; W15-Y52 HydrophobicContact CZ2-CD1 3.83Å; W15-Y52 AromaticContact CZ2-CE1 3.83Å; W15-Y52 HydrophobicContact CZ2-CE1 3.83Å; K41-Y52 HydrophobicContact CD-CD2 4.26Å; K41-Y52 HydrophobicContact CD-CE2 3.83Å; F43-Y52 VanDerWaalsContact CE1-CB 3.45Å; F43-Y52 AromaticContact CE1-CD1 3.95Å; F43-Y52 HydrophobicContact CE1-CD1 3.95Å; F43-Y52 AromaticContact CE1-CD2 3.94Å; F43-Y52 HydrophobicContact CE1-CD2 3.94Å; F43-Y52 AromaticContact CE1-CG 3.5Å; F43-Y52 HydrophobicContact CE1-CG 3.5Å; F43-Y52 VanDerWaalsContact CE1-CG 3.5Å; F43-Y52 HydrophobicContact CE2-CD1 4.31Å; F43-Y52 AromaticContact CZ-CD1 3.44Å; F43-Y52 HydrophobicContact CZ-CD1 3.44Å; F43-Y52 VanDerWaalsContact CZ-CD1 3.44Å; F43-Y52 AromaticContact CZ-CD2 3.77Å; F43-Y52 HydrophobicContact CZ-CD2 3.77Å; F43-Y52 AromaticContact CZ-CE1 3.83Å; F43-Y52 HydrophobicContact CZ-CE1 3.83Å; F43-Y52 HydrophobicContact CZ-CE2 4.12Å; F43-Y52 AromaticContact CZ-CG 3.39Å; F43-Y52 HydrophobicContact CZ-CG 3.39Å; Q48-Y52 PolarHBondContact O-N 3.3Å; L49-Y52 PolarHBondContact O-N 3.44Å; L49-Y52 VanDerWaalsContact O-N 3.11Å; A50-Y52 VanDerWaalsContact C-N 3.26Å; A50-Y52 PolarHBondContact O-N 3.32Å
53L87.6Confident87.8Confident20 Ų2069.5 Ų69.511%0.10535%0.351CS..Hα-helixtrans-76.4-25.1175.1-70.5173000112.1L11 P12 W15 L49 N55 Q56 L59L11-L53 HydrophobicContact CD2-CD1 4Å; P12-L53 HydrophobicContact CG-CD2 4.43Å; W15-L53 HydrophobicContact CH2-CD2 4.47Å; W15-L53 HydrophobicContact CZ2-CD1 4.41Å; W15-L53 HydrophobicContact CZ2-CD2 3.59Å; W15-L53 HydrophobicContact CZ2-CG 4.07Å; L49-L53 HydrophobicContact CD1-CD1 4.08Å; L49-L53 HydrophobicContact CD1-CG 4.48Å; L49-L53 HydrophobicContact CG-CD1 4.14Å; L49-L53 PolarHBondContact O-N 2.99Å; L53-N55 PolarHBondContact O-N 3.2Å; L53-Q56 VanDerWaalsContact O-CB 3.27Å; L53-Q56 WeakPolarHBondContact O-CB 3.42Å; L53-Q56 PolarHBondContact O-N 2.99Å; L53-Q56 VanDerWaalsContact O-N 3.15Å; L53-L59 HydrophobicContact CD1-CD1 4.11Å; L53-L59 HydrophobicContact CD1-CD2 4.19Å
54G81.4Confident87.6Confident36 Ų3670.9 Ų70.937%0.37136%0.357SS..G310 helixtrans55.4-137176.400000112.1A50 Q56A50-G54 WeakPolarHBondContact O-CA 3.27Å; A50-G54 PolarHBondContact O-N 3Å; G54-Q56 PolarHBondContact O-N 3.17Å
55N78.9Confident87.3Confident179 Ų17968.4 Ų68.496%0.95735%0.348SS*.G310 helixtrans-78.3-1.3-179.7-66.6-4.4000113.9L53 M57L53-N55 PolarHBondContact O-N 3.2Å; N55-M57 VanDerWaalsContact C-N 3.26Å; N55-M57 PolarHBondContact O-N 2.88Å
56Q74.9Confident87.1Confident180 Ų18069.9 Ų69.984%0.84136%0.355SS*.G310 helixtrans-71.1-24.8179.5-62.7-68.6-27.200111.9L53 G54L53-Q56 VanDerWaalsContact O-CB 3.27Å; L53-Q56 WeakPolarHBondContact O-CB 3.42Å; L53-Q56 PolarHBondContact O-N 2.99Å; L53-Q56 VanDerWaalsContact O-N 3.15Å; G54-Q56 PolarHBondContact O-N 3.17Å
57M77.9Confident86.9Confident53 Ų5367.1 Ų67.126%0.26135%0.345SS..SBendtrans-153.6127.9-178.3-168.9170.6-162.200111.9A10 L11 P12 N55 L59A10-M57 WeakPolarHBondContact O-CE 3.45Å; L11-M57 HydrophobicContact CD2-SD 4.1Å; P12-M57 HydrophobicContact CG-SD 4.26Å; N55-M57 VanDerWaalsContact C-N 3.26Å; N55-M57 PolarHBondContact O-N 2.88Å; M57-L59 HydrophobicContact CG-CD2 4.12Å; M57-L59 PolarHBondContact O-N 3.27Å; M57-L59 HydrophobicContact SD-CD2 4.2Å
58D81.8Confident86.7Confident87 Ų8770.4 Ų70.447%0.46535%0.351SS..  trans-79.1114.1173.1-17716.2000110.9S60D58-S60 WeakPolarHBondContact OD1-CB 3.48Å; D58-S60 PolarHBondContact OD1-N 2.92Å; D58-S60 PolarHBondContact OD1-OG 3.33Å; D58-S60 WeakPolarHBondContact OD2-CB 3.21Å; D58-S60 PolarHBondContact OD2-OG 2.94Å
59L86Confident86.4Confident8 Ų870 Ų704%0.04235%0.35CS..  trans-93.59.5175.9-57.3-175.2000112.8L11 K46 L49 A50 L53 M57 S61 F62L11-L59 HydrophobicContact CD2-CD2 4Å; K46-L59 WeakPolarHBondContact CE-O 3.37Å; K46-L59 PolarHBondContact NZ-O 3.39Å; L49-L59 HydrophobicContact CB-CD1 4.24Å; L49-L59 HydrophobicContact CD2-CD1 4.07Å; L49-L59 HydrophobicContact CG-CD1 3.79Å; A50-L59 HydrophobicContact CB-CD1 3.94Å; L53-L59 HydrophobicContact CD1-CD1 4.11Å; L53-L59 HydrophobicContact CD1-CD2 4.19Å; M57-L59 HydrophobicContact CG-CD2 4.12Å; M57-L59 PolarHBondContact O-N 3.27Å; M57-L59 HydrophobicContact SD-CD2 4.2Å; L59-S61 VanDerWaalsContact C-N 3.26Å; L59-S61 PolarHBondContact O-N 3.22Å; L59-F62 HydrophobicContact CB-CB 3.99Å; L59-F62 HydrophobicContact CD2-CB 4.09Å; L59-F62 HydrophobicContact CD2-CD1 4.42Å; L59-F62 HydrophobicContact CD2-CG 4.18Å; L59-F62 WeakPolarHBondContact O-CB 3.42Å; L59-F62 PolarHBondContact O-N 3.06Å
60S83.6Confident85.8Confident71 Ų7174 Ų7450%0.49737%0.371SS..THydrogen-bonded Turntrans-51.4-45.2-177.6650000112.3K46 D58K46-S60 PolarHBondContact NZ-O 3.5Å; K46-S60 VanDerWaalsContact NZ-O 3.07Å; D58-S60 WeakPolarHBondContact OD1-CB 3.48Å; D58-S60 PolarHBondContact OD1-N 2.92Å; D58-S60 PolarHBondContact OD1-OG 3.33Å; D58-S60 WeakPolarHBondContact OD2-CB 3.21Å; D58-S60 PolarHBondContact OD2-OG 2.94Å
61S85.1Confident84.4Confident4 Ų479.1 Ų79.13%0.02839%0.39CS..THydrogen-bonded Turntrans-95.14.1178.958.70000114.8L59 M69 L70L59-S61 VanDerWaalsContact C-N 3.26Å; L59-S61 PolarHBondContact O-N 3.22Å; S61-M69 WeakPolarHBondContact OG-CE 3Å; S61-L70 WeakPolarHBondContact O-CB 3.3Å; S61-L70 PolarHBondContact O-N 3.44Å
62F90.8Very high82.7Confident2 Ų274.7 Ų74.71%0.00939%0.39CS..EExtended strand (participates in β ladder)trans-77.8125.6177.6-178.2-108.1000111.5A10 L11 Y35 K46 L49 L59 F64 M69A10-F62 HydrophobicContact CB-CD2 4.3Å; A10-F62 HydrophobicContact CB-CE2 3.94Å; L11-F62 HydrophobicContact CD1-CZ 4.2Å; L11-F62 HydrophobicContact CD2-CE2 4.13Å; L11-F62 HydrophobicContact CD2-CZ 4.19Å; L11-F62 HydrophobicContact CG-CE2 4.17Å; L11-F62 HydrophobicContact CG-CZ 4.17Å; Y35-F62 HydrophobicContact CE1-CE1 4.38Å; Y35-F62 AromaticContact CE1-CZ 3.74Å; Y35-F62 HydrophobicContact CE1-CZ 3.74Å; Y35-F62 HydrophobicContact CE2-CE1 4.49Å; Y35-F62 AromaticContact CZ-CZ 3.67Å; Y35-F62 WeakPolarHBondContact OH-CZ 3.49Å; K46-F62 VanDerWaalsContact CE-O 3.27Å; K46-F62 WeakPolarHBondContact CE-O 3.43Å; K46-F62 PolarHBondContact NZ-O 3.47Å; L49-F62 HydrophobicContact CD2-CE1 3.87Å; L49-F62 HydrophobicContact CD2-CZ 4.5Å; L59-F62 HydrophobicContact CB-CB 3.99Å; L59-F62 HydrophobicContact CD2-CB 4.09Å; L59-F62 HydrophobicContact CD2-CD1 4.42Å; L59-F62 HydrophobicContact CD2-CG 4.18Å; L59-F62 WeakPolarHBondContact O-CB 3.42Å; L59-F62 PolarHBondContact O-N 3.06Å; F62-F64 HydrophobicContact CE1-CB 4.46Å; F62-F64 HydrophobicContact CE1-CD2 4.19Å; F62-M69 HydrophobicContact CB-SD 3.74Å; F62-M69 HydrophobicContact CD2-SD 3.78Å; F62-M69 HydrophobicContact CG-SD 4.26Å
63D90.7Very high80.9Confident52 Ų5277 Ų7728%0.27840%0.402SS..EExtended strand (participates in β ladder)trans-90.4113.8170.5177.28.8000110.4R65 T66 G67 K68 L70D63-R65 VanDerWaalsContact C-N 3.32Å; D63-R65 PolarHBondContact O-N 3.2Å; D63-R65 PolarHBondContact OD1-N 3.43Å; D63-T66 WeakPolarHBondContact CB-OG1 3.33Å; D63-T66 WeakPolarHBondContact OD2-CB 3.27Å; D63-T66 WeakPolarHBondContact OD2-CG2 3.48Å; D63-T66 PolarHBondContact OD2-OG1 3.11Å; D63-G67 WeakPolarHBondContact O-CA 3.06Å; D63-G67 PolarHBondContact O-N 3.26Å; D63-K68 PolarHBondContact N-O 2.94Å; D63-L70 HydrophobicContact CB-CD1 4.42Å; D63-L70 HydrophobicContact CB-CG 4.47Å
64F91.6Very high79Confident31 Ų3179.8 Ų79.814%0.13642%0.417CS..THydrogen-bonded Turntrans-68.3-28.7-176.5-170.3-93.7000113.2Y35 S45 K46 L49 F62Y35-F64 AromaticContact CD2-CD2 3.97Å; Y35-F64 HydrophobicContact CD2-CD2 3.97Å; Y35-F64 HydrophobicContact CD2-CE1 4.27Å; Y35-F64 AromaticContact CD2-CE2 3.32Å; Y35-F64 HydrophobicContact CD2-CE2 3.32Å; Y35-F64 AromaticContact CD2-CZ 3.49Å; Y35-F64 HydrophobicContact CD2-CZ 3.49Å; Y35-F64 VanDerWaalsContact CD2-CZ 3.49Å; Y35-F64 HydrophobicContact CE2-CD1 4.22Å; Y35-F64 AromaticContact CE2-CD2 3.61Å; Y35-F64 HydrophobicContact CE2-CD2 3.61Å; Y35-F64 HydrophobicContact CE2-CE1 4.08Å; Y35-F64 AromaticContact CE2-CE2 3.45Å; Y35-F64 HydrophobicContact CE2-CE2 3.45Å; Y35-F64 VanDerWaalsContact CE2-CE2 3.45Å; Y35-F64 HydrophobicContact CE2-CG 4Å; Y35-F64 AromaticContact CE2-CZ 3.69Å; Y35-F64 HydrophobicContact CE2-CZ 3.69Å; Y35-F64 WeakPolarHBondContact CE2-O 3.48Å; Y35-F64 HydrophobicContact CG-CE2 4.42Å; Y35-F64 PolarHBondContact OH-O 3.33Å; S45-F64 VanDerWaalsContact CA-CZ 3.44Å; S45-F64 VanDerWaalsContact N-CZ 3.28Å; K46-F64 VanDerWaalsContact CA-CD2 3.5Å; K46-F64 HydrophobicContact CB-CB 3.89Å; K46-F64 HydrophobicContact CB-CD2 3.87Å; K46-F64 HydrophobicContact CB-CG 4.03Å; K46-F64 HydrophobicContact CG-CB 4.46Å; K46-F64 VanDerWaalsContact N-CD2 3.33Å; L49-F64 HydrophobicContact CB-CE2 4.36Å; L49-F64 HydrophobicContact CD2-CD2 4.26Å; L49-F64 HydrophobicContact CD2-CE2 4.14Å; F62-F64 HydrophobicContact CE1-CB 4.46Å; F62-F64 HydrophobicContact CE1-CD2 4.19Å
65R90.7Very high77.5Confident139 Ų13985.7 Ų85.753%0.52544%0.439SS..THydrogen-bonded Turntrans-76.2-40.7-179-177.461.5-179.3-89.81.7111.4S31 D63S31-R65 PolarHBondContact OG-NH2 2.89Å; D63-R65 VanDerWaalsContact C-N 3.32Å; D63-R65 PolarHBondContact O-N 3.2Å; D63-R65 PolarHBondContact OD1-N 3.43Å
66T87.8Confident76Confident74 Ų7485.8 Ų85.845%0.45443%0.431SS..THydrogen-bonded Turntrans-94.3-18.9-175.959.40000113.6D63 K68D63-T66 WeakPolarHBondContact CB-OG1 3.33Å; D63-T66 WeakPolarHBondContact OD2-CB 3.27Å; D63-T66 WeakPolarHBondContact OD2-CG2 3.48Å; D63-T66 PolarHBondContact OD2-OG1 3.11Å; T66-K68 VanDerWaalsContact C-N 3.33Å
67G88.6Confident74.5Confident7 Ų784 Ų847%0.07243%0.428CS..THydrogen-bonded Turntrans69.928.7-177.300000113.8C8 A10 Y35 D63C8-G67 PolarHBondContact SG-O 2.93Å; C8-G67 VanDerWaalsContact SG-O 3.37Å; A10-G67 WeakPolarHBondContact CB-O 3.37Å; Y35-G67 WeakPolarHBondContact OH-CA 3.41Å; Y35-G67 PolarHBondContact OH-N 2.99Å; D63-G67 WeakPolarHBondContact O-CA 3.06Å; D63-G67 PolarHBondContact O-N 3.26Å
68K88.3Confident72.9Confident148 Ų14893.2 Ų93.264%0.64346%0.459SS*.EExtended strand (participates in β ladder)trans-123.2150.6-178.4-64.1-177.8-178.9-179.20111.5D63 T66D63-K68 PolarHBondContact N-O 2.94Å; T66-K68 VanDerWaalsContact C-N 3.33Å
69M85.9Confident70.8Confident43 Ų4398.2 Ų98.221%0.21248%0.48CS..EExtended strand (participates in β ladder)trans-79.9129168.8-66.1-61-8000109.8A10 S61 F62 M71 L74A10-M69 HydrophobicContact CB-CG 4.04Å; S61-M69 WeakPolarHBondContact OG-CE 3Å; F62-M69 HydrophobicContact CB-SD 3.74Å; F62-M69 HydrophobicContact CD2-SD 3.78Å; F62-M69 HydrophobicContact CG-SD 4.26Å; M69-M71 HydrophobicContact CB-CE 4.46Å; M69-M71 PolarHBondContact O-N 3.31Å; M69-L74 HydrophobicContact CE-CD2 4.21Å
70L79.5Confident69Low85 Ų85109.7 Ų109.745%0.44552%0.523SS..  trans-78.1106.2172.3-67.2167.3000109.1S61 D63 S72 K73S61-L70 WeakPolarHBondContact O-CB 3.3Å; S61-L70 PolarHBondContact O-N 3.44Å; D63-L70 HydrophobicContact CB-CD1 4.42Å; D63-L70 HydrophobicContact CB-CG 4.47Å; L70-S72 PolarHBondContact O-N 3.38Å; L70-S72 VanDerWaalsContact O-N 3.1Å; L70-K73 PolarHBondContact O-N 2.97Å
71M60.1Low67.1Low144 Ų144114.3 Ų114.371%0.70954%0.541SS*.G310 helixtrans-60.6-17.2-179.4-72.9-77.7139.200113.9M69 K73 L74M69-M71 HydrophobicContact CB-CE 4.46Å; M69-M71 PolarHBondContact O-N 3.31Å; M71-K73 PolarHBondContact O-N 2.95Å; M71-L74 HydrophobicContact CE-CD1 3.47Å; M71-L74 VanDerWaalsContact CE-CD1 3.47Å; M71-L74 HydrophobicContact SD-CD1 3.77Å
72S56.2Low64.9Low107 Ų107125.4 Ų125.475%0.74858%0.582SS**G310 helixtrans-70.9-9.9-179.853.90000115.2L70L70-S72 PolarHBondContact O-N 3.38Å; L70-S72 VanDerWaalsContact O-N 3.1Å
73K50.7Low62.4Low146 Ų146136.3 Ų136.364%0.63563%0.625SS**G310 helixtrans-120.11.9-178.3-67.4-168.4-179.6-177.40115.1L70 M71 N75L70-K73 PolarHBondContact O-N 2.97Å; M71-K73 PolarHBondContact O-N 2.95Å; K73-N75 VanDerWaalsContact C-N 3.33Å; K73-N75 PolarHBondContact O-N 2.97Å
74L49.5Very low59.7Low80 Ų80141 Ų14142%0.41965%0.65SS.*THydrogen-bonded Turntrans-78.4-8.8-174.9-77.8167.5000114.8M69 M71 K76M69-L74 HydrophobicContact CE-CD2 4.21Å; M71-L74 HydrophobicContact CE-CD1 3.47Å; M71-L74 VanDerWaalsContact CE-CD1 3.47Å; M71-L74 HydrophobicContact SD-CD1 3.77Å; L74-K76 PolarHBondContact O-N 2.92Å
75N48.5Very low57.2Low159 Ų159145.2 Ų145.285%0.8567%0.674SS**THydrogen-bonded Turntrans-93.122.1-172.5-77.80.9000116.6K73K73-N75 VanDerWaalsContact C-N 3.33Å; K73-N75 PolarHBondContact O-N 2.97Å
76K48.5Very low54.6Low182 Ų182143.5 Ų143.579%0.79168%0.675SS**SBendtrans-13631-177.5-73.5-165.2178.7-174.50116.9L74L74-K76 PolarHBondContact O-N 2.92Å
77N42Very low52.3Low143 Ų143145.5 Ų145.577%0.76568%0.683SS**  trans-137.155180-112.1-5.5000115.5
78R44.8Very low50.2Low245 Ų245151.7 Ų151.793%0.92571%0.71SS**SBendtrans-143.619160.1-130-176.9-172.2-166.62.2117.3
79Q37.7Very low47.8Very low192 Ų192150.5 Ų150.590%0.89772%0.715SS**  trans-132.390.8165-75-174.70.700109.6
80R48.6Very low45.8Very low250 Ų250156.6 Ų156.694%0.94374%0.741SS**  trans-74.4142.7148-90.6-172.6165.3180-3.7107.2
81L44.1Very low44.3Very low167 Ų167154.3 Ų154.387%0.87474%0.738SS**  trans86.175.8168.9-14581.6000115.3
82R37.8Very low43.8Very low237 Ų237152.5 Ų152.589%0.89473%0.726SS**SBend-162.7139.9122.8-73.7-143.1-179.8177.70.3108.6D84R82-D84 PolarHBondContact O-N 3.07Å
83Y39.5Very low43.6Very low232 Ų232149.7 Ų149.791%0.9171%0.705SS**  trans-4.2104.7164.1-109.1-108.2000115.1N85Y83-N85 VanDerWaalsContact C-N 3.35Å; Y83-N85 PolarHBondContact O-N 3.29Å
84D34.4Very low43.7Very low150 Ų150143.8 Ų143.880%0.80268%0.681SS**  trans-82.383.6-179.7-135.6-22.6000109.7R82 N86R82-D84 PolarHBondContact O-N 3.07Å; D84-N86 WeakPolarHBondContact OD1-CB 3.35Å
85N38.6Very low43.8Very low119 Ų119145.2 Ų145.264%0.63669%0.688SS**  trans-85.517.9166.6-160.216.3000111.7Y83 Q88Y83-N85 VanDerWaalsContact C-N 3.35Å; Y83-N85 PolarHBondContact O-N 3.29Å; N85-Q88 PolarHBondContact OD1-NE2 3.24Å
86N36.1Very low43.8Very low104 Ų104143.2 Ų143.256%0.55668%0.678SS**  trans-102.728.4-167.3-153.314.6000114.7D84D84-N86 WeakPolarHBondContact OD1-CB 3.35Å
87N38.5Very low43.7Very low115 Ų115137.7 Ų137.762%0.61566%0.659SS**  trans-108.618176.1-126.85.3000112.9K92N87-K92 WeakPolarHBondContact O-CE 3.4Å
88Q44.5Very low44.1Very low137 Ų137134 Ų13464%0.6465%0.645SS**  trans-86.5-13179.4-66.2-172.427.900113.5N85 K90N85-Q88 PolarHBondContact OD1-NE2 3.24Å; Q88-K90 VanDerWaalsContact C-N 3.29Å; Q88-K90 PolarHBondContact O-N 3.07Å
89T38.3Very low44.2Very low123 Ų123127.9 Ų127.976%0.75563%0.629SS**SBendtrans-85.58.7-174.654.80000115.1
90K45.2Very low44.9Very low171 Ų171123.9 Ų123.974%0.74362%0.62SS**SBendtrans-111.6103.3158.1-67.8-165.6178.1-1720106Q88 K92Q88-K90 VanDerWaalsContact C-N 3.29Å; Q88-K90 PolarHBondContact O-N 3.07Å; K90-K92 WeakPolarHBondContact O-CG 3.45Å; K90-K92 PolarHBondContact O-N 3.41Å
91G47.3Very low45.1Very low38 Ų38115.9 Ų115.939%0.39260%0.599SS.*  trans-33.798-17800000111.9P93G91-P93 WeakPolarHBondContact O-CD 3.42Å
92K50.3Low45.7Very low106 Ų106116.3 Ų116.346%0.46159%0.589SS.*  trans-89.7100.4174.2-69.3-170.3-177.9178.90104.9N87 K90 D94N87-K92 WeakPolarHBondContact O-CE 3.4Å; K90-K92 WeakPolarHBondContact O-CG 3.45Å; K90-K92 PolarHBondContact O-N 3.41Å; K92-D94 PolarHBondContact O-N 3.47Å
93P50.3Low46.5Very low47 Ų47114.7 Ų114.731%0.30559%0.592SS.*  trans-65.8-12.3169.728.9-35.8000111.4G91 L95G91-P93 WeakPolarHBondContact O-CD 3.42Å; P93-L95 PolarHBondContact O-N 2.75Å; P93-L95 VanDerWaalsContact O-N 3.09Å
94D53.8Low47.7Very low23 Ų23106.4 Ų106.412%0.12357%0.565CS.*  trans-75.499.5171.9-92.9-37.3000110.1K92 N96 T97K92-D94 PolarHBondContact O-N 3.47Å; D94-N96 PolarHBondContact O-N 3.16Å; D94-T97 HydrophobicContact CB-CG2 4.1Å; D94-T97 WeakPolarHBondContact OD1-CG2 3.29Å; D94-T97 VanDerWaalsContact OD2-CG2 3.29Å; D94-T97 WeakPolarHBondContact OD2-CG2 3.42Å
95L51.3Low49.1Very low110 Ų110104.7 Ų104.758%0.57657%0.572SS**SBendtrans-52.693144.8-84.186.5000107.1P93 W139P93-L95 PolarHBondContact O-N 2.75Å; P93-L95 VanDerWaalsContact O-N 3.09Å; L95-W139 HydrophobicContact CD1-CE3 3.89Å; L95-W139 HydrophobicContact CD1-CH2 4.21Å; L95-W139 HydrophobicContact CD1-CZ3 3.58Å
96N49Very low50.6Low117 Ų117101.9 Ų101.963%0.62656%0.562SS**  trans32.595167.2-161.53.3000115.5D94 S98D94-N96 PolarHBondContact O-N 3.16Å; N96-S98 PolarHBondContact ND2-OG 3.4Å; N96-S98 PolarHBondContact O-N 3.45Å; N96-S98 VanDerWaalsContact O-N 3.1Å; N96-S98 WeakPolarHBondContact OD1-CB 3.42Å; N96-S98 PolarHBondContact OD1-N 3.29Å; N96-S98 VanDerWaalsContact OD1-N 3.07Å; N96-S98 PolarHBondContact OD1-OG 2.89Å
97T46.1Very low51.9Low65 Ų65104.1 Ų104.140%0.39957%0.572SS.*  trans-69.96.3169.441.70000114D94 L99 Q133D94-T97 HydrophobicContact CB-CG2 4.1Å; D94-T97 WeakPolarHBondContact OD1-CG2 3.29Å; D94-T97 VanDerWaalsContact OD2-CG2 3.29Å; D94-T97 WeakPolarHBondContact OD2-CG2 3.42Å; T97-L99 PolarHBondContact O-N 3.42Å; T97-Q133 PolarHBondContact OG1-NE2 2.93Å
98S49.6Very low53.1Low67 Ų67106 Ų10647%0.46958%0.575SS.*SBendtrans-60.3129.3171.471.60000109.6N96N96-S98 PolarHBondContact ND2-OG 3.4Å; N96-S98 PolarHBondContact O-N 3.45Å; N96-S98 VanDerWaalsContact O-N 3.1Å; N96-S98 WeakPolarHBondContact OD1-CB 3.42Å; N96-S98 PolarHBondContact OD1-N 3.29Å; N96-S98 VanDerWaalsContact OD1-N 3.07Å; N96-S98 PolarHBondContact OD1-OG 2.89Å
99L47.6Very low53.9Low115 Ų115107.7 Ų107.760%0.60258%0.58SS**PPolyproline II helixtrans-53.2138.8172-65.9172.5000109.2T97 V101T97-L99 PolarHBondContact O-N 3.42Å; L99-V101 PolarHBondContact O-N 3.3Å
100P51.7Low55.1Low108 Ų108108.1 Ų108.170%0.70157%0.574SS**PPolyproline II helixtrans-51.3127.5174.8-23.731.6000109.8V112P100-V112 WeakPolarHBondContact O-CG2 3.39Å
101V54.3Low55.6Low83 Ų83105.9 Ų105.950%0.50358%0.577SS.*PPolyproline II helixtrans-96.1128.3173.9-179.30000106.7L99 Q103 K109L99-V101 PolarHBondContact O-N 3.3Å; V101-Q103 PolarHBondContact O-N 2.93Å; V101-K109 HydrophobicContact CG1-CD 4.38Å
102R56.5Low56.2Low175 Ų175107.2 Ų107.266%0.6658%0.577SS**PPolyproline II helixtrans-59.4124.3173.4-72179.1174.8-101.60.2108.7T104 V112R102-T104 HydrophobicContact CB-CG2 3.88Å; R102-T104 PolarHBondContact O-N 2.77Å; R102-V112 HydrophobicContact CG-CG2 4.09Å
103Q54.8Low56.9Low204 Ų204108 Ų10895%0.95359%0.591SS**  trans-76.782167.2-72.3-174.4-24.100108V101V101-Q103 PolarHBondContact O-N 2.93Å
104T63.1Low57.4Low57 Ų57111.9 Ų111.935%0.3560%0.603SS.*  trans-96.5147.8171.758.10000109.5R102 S106R102-T104 HydrophobicContact CB-CG2 3.88Å; R102-T104 PolarHBondContact O-N 2.77Å; T104-S106 PolarHBondContact O-N 3.21Å
105A64.4Low57.8Low115 Ų115116.8 Ų116.895%0.9563%0.633SS**SBendtrans-59.8-12.8171.400000113.6
106S69.5Low58.3Low59 Ų59114.6 Ų114.641%0.41363%0.625SS.*  trans-72.8129.5173.9-1790000112.1T104 F108T104-S106 PolarHBondContact O-N 3.21Å; S106-F108 PolarHBondContact O-N 3.4Å; S106-F108 PolarHBondContact OG-N 2.99Å; S106-F108 PolarHBondContact OG-O 3.47Å
107I63.3Low58.8Low151 Ų151116 Ų11677%0.77463%0.632SS**SBendtrans-67-19.6173.865.3172.8000113
108F64.6Low59.8Low155 Ų155119 Ų11968%0.6864%0.641SS**SBendtrans-91.1112.9177.6-65.3-74.7000109.3S106 Q110S106-F108 PolarHBondContact O-N 3.4Å; S106-F108 PolarHBondContact OG-N 2.99Å; S106-F108 PolarHBondContact OG-O 3.47Å; F108-Q110 PolarHBondContact O-N 2.94Å
109K60.1Low60.5Low173 Ų173121.6 Ų121.675%0.75266%0.657SS**  trans-63.1106.2177.2-64.3-170.4179.9-173.60109.4V101V101-K109 HydrophobicContact CG1-CD 4.38Å
110Q64.4Low61.7Low132 Ų132121.3 Ų121.362%0.61766%0.664SS**PPolyproline II helixtrans-73.8133.8170.8-70.3-171.7-34.500109.6F108 V112F108-Q110 PolarHBondContact O-N 2.94Å; Q110-V112 PolarHBondContact O-N 3.1Å
111P56.6Low62.4Low124 Ų124121.9 Ų121.981%0.80566%0.661SS**PPolyproline II helixtrans-64.6135177.525.9-32.3000110.2
112V58.6Low62.9Low65 Ų65127.1 Ų127.139%0.39468%0.677SS.*PPolyproline II helixtrans-80.7132.6174.5-177.90000109.2P100 R102 Q110 K114P100-V112 WeakPolarHBondContact O-CG2 3.39Å; R102-V112 HydrophobicContact CG-CG2 4.09Å; Q110-V112 PolarHBondContact O-N 3.1Å; V112-K114 PolarHBondContact O-N 3.48Å; V112-K114 VanDerWaalsContact O-N 3.07Å
113T66.1Low63Low122 Ų122123.2 Ų123.275%0.74867%0.673SS**  trans-61.6111.2174.1-48.30000109.9V115T113-V115 PolarHBondContact O-N 2.77Å; T113-V115 VanDerWaalsContact O-N 3.16Å
114K59.4Low63Low130 Ų130122.8 Ų122.857%0.56567%0.667SS**  trans-77.398.6175.4-173.4-172.5179-174.50109.2V112 T116V112-K114 PolarHBondContact O-N 3.48Å; V112-K114 VanDerWaalsContact O-N 3.07Å; K114-T116 HydrophobicContact CD-CG2 3.97Å; K114-T116 HydrophobicContact CG-CG2 3.85Å
115V63.7Low62.6Low126 Ų126126.5 Ų126.576%0.76469%0.691SS**  trans-76.5124167.5-176.80000108T113T113-V115 PolarHBondContact O-N 2.77Å; T113-V115 VanDerWaalsContact O-N 3.16Å
116T61.1Low61.8Low64 Ų64125.2 Ų125.239%0.39367%0.668SS.*  trans-118.8132.7176.674.10000109.3K114 H118K114-T116 HydrophobicContact CD-CG2 3.97Å; K114-T116 HydrophobicContact CG-CG2 3.85Å; T116-H118 PolarHBondContact O-N 3.09Å; T116-H118 VanDerWaalsContact O-N 3.13Å
117N59.4Low61.1Low145 Ų145127.5 Ų127.578%0.77568%0.681SS**SBendtrans-66.8-12.1176.2-67.9-5.2000113.4
118H66.3Low60.7Low130 Ų130128.8 Ų128.860%0.60268%0.684SS**  trans-131.783.1-177.4-58.6-58.8000111.1T116 S120 N121T116-H118 PolarHBondContact O-N 3.09Å; T116-H118 VanDerWaalsContact O-N 3.13Å; H118-S120 PolarHBondContact O-N 2.73Å; H118-N121 HydrophobicContact CB-CB 4.32Å; H118-N121 VanDerWaalsContact O-CB 3.28Å; H118-N121 WeakPolarHBondContact O-CB 3.46Å; H118-N121 PolarHBondContact O-N 3.01Å; H118-N121 VanDerWaalsContact O-N 3.09Å
119P65.6Low60.1Low121 Ų121130.2 Ų130.279%0.78669%0.69SS**THydrogen-bonded Turntrans-65.1-18.4-174.922.6-31.5000114.4N121P119-N121 VanDerWaalsContact C-N 3.27Å; P119-N121 PolarHBondContact O-N 2.93Å
120S73.1Confident59.7Low108 Ų108125.2 Ų125.276%0.75568%0.681SS**THydrogen-bonded Turntrans-78-7.9175.157.30000114H118 K122H118-S120 PolarHBondContact O-N 2.73Å; S120-K122 PolarHBondContact O-N 3.15Å; S120-K122 VanDerWaalsContact O-N 3.14Å
121N65.3Low59.3Low120 Ų120125.5 Ų125.564%0.64269%0.691SS**  trans-75.9105.3-173.4-16010.9000111.1H118 P119 V123H118-N121 HydrophobicContact CB-CB 4.32Å; H118-N121 VanDerWaalsContact O-CB 3.28Å; H118-N121 WeakPolarHBondContact O-CB 3.46Å; H118-N121 PolarHBondContact O-N 3.01Å; H118-N121 VanDerWaalsContact O-N 3.09Å; P119-N121 VanDerWaalsContact C-N 3.27Å; P119-N121 PolarHBondContact O-N 2.93Å; N121-V123 PolarHBondContact O-N 2.84Å
122K64.4Low59.4Low193 Ų193125.7 Ų125.784%0.83969%0.686SS**  trans-73.397.5177.6-67-175.4-179.4-179.60110S120 K124S120-K122 PolarHBondContact O-N 3.15Å; S120-K122 VanDerWaalsContact O-N 3.14Å; K122-K124 PolarHBondContact O-N 3.02Å
123V58.4Low59.4Low94 Ų94128.2 Ų128.257%0.5769%0.693SS**  trans-66.4114.9171.2-177.70000108.2N121 T125N121-V123 PolarHBondContact O-N 2.84Å; V123-T125 PolarHBondContact O-N 3.4Å; V123-T125 VanDerWaalsContact O-N 3.13Å
124K55.6Low59.4Low194 Ų194127.6 Ų127.684%0.84369%0.691SS**  trans-61.5115.9171-77.3179177.2172.10108.2K122 D126K122-K124 PolarHBondContact O-N 3.02Å; K124-D126 PolarHBondContact O-N 3.42Å
125T54.8Low59.9Low136 Ų136127.6 Ų127.683%0.83469%0.691SS**  trans-78.2-6.2-179.144.50000113.6V123 P127V123-T125 PolarHBondContact O-N 3.4Å; V123-T125 VanDerWaalsContact O-N 3.13Å; T125-P127 WeakPolarHBondContact O-CD 3.43Å
126D48.6Very low60.6Low88 Ų88124.9 Ų124.947%0.47167%0.67SS.*  trans-100.695.8-178.1-168.85.6000111K124 Q128K124-D126 PolarHBondContact O-N 3.42Å; D126-Q128 PolarHBondContact O-N 3.19Å; D126-Q128 VanDerWaalsContact O-N 3.15Å; D126-Q128 WeakPolarHBondContact OD1-CB 3.42Å; D126-Q128 PolarHBondContact OD1-N 3.33Å
127P53.9Low61.4Low107 Ų107124.9 Ų124.970%0.69567%0.667SS**G310 helixtrans-68-5.4177.426.4-33.3000113.2T125 K129T125-P127 WeakPolarHBondContact O-CD 3.43Å; P127-K129 PolarHBondContact O-N 2.92Å
128Q55.6Low62.4Low177 Ų177120.2 Ų120.283%0.82764%0.64SS**G310 helixtrans-76.2-4.8-172.2-137.315313.700114D126D126-Q128 PolarHBondContact O-N 3.19Å; D126-Q128 VanDerWaalsContact O-N 3.15Å; D126-Q128 WeakPolarHBondContact OD1-CB 3.42Å; D126-Q128 PolarHBondContact OD1-N 3.33Å
129K50.4Low63.1Low185 Ų185114.8 Ų114.880%0.80461%0.614SS**G310 helixtrans-118.2-3.7177.2-78.6-176.9179.2175.10115.8P127 V131P127-K129 PolarHBondContact O-N 2.92Å; K129-V131 PolarHBondContact O-N 3.31Å
130A51.8Low63.7Low68 Ų68109.7 Ų109.756%0.56258%0.58SS**  trans-89.3101172.400000108.1D132A130-D132 PolarHBondContact O-N 3.02Å
131V57.5Low64Low138 Ų138109.3 Ų109.384%0.83657%0.565SS**SBendtrans-61.5-26.8178.3178.50000111K129K129-V131 PolarHBondContact O-N 3.31Å
132D57.4Low64.7Low129 Ų129109.1 Ų109.169%0.6956%0.558SS**SBendtrans-129.8139177.3-68.4-52000112.2A130A130-D132 PolarHBondContact O-N 3.02Å
133Q58.8Low65.3Low117 Ų117102.5 Ų102.555%0.54753%0.532SS..PPolyproline II helixtrans-68.1138.5171.8-168172.515.200109.3T97 K135T97-Q133 PolarHBondContact OG1-NE2 2.93Å; Q133-K135 PolarHBondContact O-N 3.12Å
134P66.4Low66.3Low109 Ų109100.2 Ų100.271%0.70853%0.527SS*.PPolyproline II helixtrans-58.6132.4173.425-34.5000109.8
135K70.1Confident67.5Low131 Ų13194.4 Ų94.457%0.5752%0.523SS*.PPolyproline II helixtrans-103.1141.1177.7-61.9-178.4-177.5178.70110.1Q133Q133-K135 PolarHBondContact O-N 3.12Å
136Q77.8Confident68.9Low68 Ų6893.5 Ų93.532%0.31851%0.512SS..PPolyproline II helixtrans-82.5117.1171.6-175.3173.5-15.100110.8F138 W139Q136-F138 PolarHBondContact NE2-O 3.01Å; Q136-W139 HydrophobicContact CB-CB 4.14Å; Q136-W139 HydrophobicContact CG-CB 3.96Å
137L78.2Confident70.5Confident65 Ų6592.8 Ų92.834%0.3451%0.508SS..THydrogen-bonded Turntrans-71.6-33.9-176-66.4179.8000114.6L208 T210L137-L208 HydrophobicContact CB-CD2 4.27Å; L137-L208 HydrophobicContact CD2-CD2 4.24Å; L137-T210 HydrophobicContact CD2-CG2 3.49Å; L137-T210 VanDerWaalsContact CD2-CG2 3.49Å
138F81.2Confident72Confident46 Ų4690.6 Ų90.620%0.20250%0.499CS..THydrogen-bonded Turntrans-119.653.3-177.8-53.7-70.9000109.6Q136 E140 K141 P170 P204 L208 L214Q136-F138 PolarHBondContact NE2-O 3.01Å; F138-E140 PolarHBondContact O-N 3.33Å; F138-K141 HydrophobicContact CB-CD 4.19Å; F138-K141 HydrophobicContact CB-CG 4.27Å; F138-P170 HydrophobicContact CE1-CG 4.4Å; F138-P170 HydrophobicContact CZ-CG 4.43Å; F138-P204 HydrophobicContact CE1-CB 4.46Å; F138-P204 HydrophobicContact CZ-CB 4.08Å; F138-P204 HydrophobicContact CZ-CG 4.41Å; F138-L208 HydrophobicContact CE1-CD2 4.41Å; F138-L214 HydrophobicContact CD1-CD1 3.63Å; F138-L214 HydrophobicContact CD1-CD2 4.33Å; F138-L214 HydrophobicContact CE1-CD1 4.17Å; F138-L214 HydrophobicContact CE1-CD2 4.1Å
139W79.7Confident73.6Confident16 Ų1688.2 Ų88.26%0.06149%0.486CS..G310 helixtrans-69.2-27.8-176.468.9-89.6000111.4L95 Q136 K141 K142 L143 S183L95-W139 HydrophobicContact CD1-CE3 3.89Å; L95-W139 HydrophobicContact CD1-CH2 4.21Å; L95-W139 HydrophobicContact CD1-CZ3 3.58Å; Q136-W139 HydrophobicContact CB-CB 4.14Å; Q136-W139 HydrophobicContact CG-CB 3.96Å; W139-K141 PolarHBondContact O-N 3.25Å; W139-K141 VanDerWaalsContact O-N 3.15Å; W139-K142 WeakPolarHBondContact O-CB 2.83Å; W139-K142 WeakPolarHBondContact O-CG 2.97Å; W139-K142 PolarHBondContact O-N 3.15Å; W139-L143 HydrophobicContact CH2-CD1 4.28Å; W139-L143 HydrophobicContact CZ3-CD1 3.69Å; W139-L143 HydrophobicContact CZ3-CG 4.25Å; W139-S183 WeakPolarHBondContact CH2-OG 3.4Å
140E78.7Confident75.5Confident14 Ų1482.9 Ų82.97%0.06547%0.466CS..G310 helixtrans-61.4-25.8-179.5-56.387.3169.300112.3F138 K142 L143 A180F138-E140 PolarHBondContact O-N 3.33Å; E140-K142 PolarHBondContact O-N 3.43Å; E140-L143 WeakPolarHBondContact O-CA 3.47Å; E140-L143 WeakPolarHBondContact O-CB 3.12Å; E140-L143 PolarHBondContact O-N 2.69Å; E140-A180 HydrophobicContact CG-CB 3.91Å
141K79.1Confident77.4Confident101 Ų10188.3 Ų88.344%0.43948%0.484SS..G310 helixtrans-59.7-26.9173.4-69.3-167.6174.2-163.30113.1F138 W139 L143 G144 P170F138-K141 HydrophobicContact CB-CD 4.19Å; F138-K141 HydrophobicContact CB-CG 4.27Å; W139-K141 PolarHBondContact O-N 3.25Å; W139-K141 VanDerWaalsContact O-N 3.15Å; K141-L143 PolarHBondContact O-N 3.41Å; K141-G144 PolarHBondContact O-N 3.48Å; K141-P170 WeakPolarHBondContact CE-O 3.17Å; K141-P170 PolarHBondContact NZ-O 3.45Å
142K80.5Confident79.2Confident115 Ų11585 Ų8550%0.547%0.471SS..G310 helixtrans-65.5-22.7174.5-67.6171.6154.7173.70112.3W139 E140 G144W139-K142 WeakPolarHBondContact O-CB 2.83Å; W139-K142 WeakPolarHBondContact O-CG 2.97Å; W139-K142 PolarHBondContact O-N 3.15Å; E140-K142 PolarHBondContact O-N 3.43Å; K142-G144 VanDerWaalsContact C-N 3.33Å
143L77.3Confident80.7Confident55 Ų5586.9 Ų86.929%0.28848%0.476SS..G310 helixtrans-88.2-4.8174-55.4-178.2000112.3W139 E140 K141 G145 L146W139-L143 HydrophobicContact CH2-CD1 4.28Å; W139-L143 HydrophobicContact CZ3-CD1 3.69Å; W139-L143 HydrophobicContact CZ3-CG 4.25Å; E140-L143 WeakPolarHBondContact O-CA 3.47Å; E140-L143 WeakPolarHBondContact O-CB 3.12Å; E140-L143 PolarHBondContact O-N 2.69Å; K141-L143 PolarHBondContact O-N 3.41Å; L143-G145 PolarHBondContact O-N 2.78Å; L143-L146 HydrophobicContact CD2-CD1 4.04Å; L143-L146 WeakPolarHBondContact O-CB 3.16Å; L143-L146 PolarHBondContact O-N 3.04Å
144G79.8Confident82.3Confident46 Ų4687.6 Ų87.647%0.47448%0.479SS..THydrogen-bonded Turntrans-61134.7176.600000111.4K141 K142 L146K141-G144 PolarHBondContact O-N 3.48Å; K142-G144 VanDerWaalsContact C-N 3.33Å; G144-L146 VanDerWaalsContact C-N 3.25Å; G144-L146 PolarHBondContact O-N 3.22Å
145G79.8Confident83.3Confident72 Ų7286.5 Ų86.574%0.74247%0.467SS*.THydrogen-bonded Turntrans82.7-7.5-178.800000114.8L143L143-G145 PolarHBondContact O-N 2.78Å
146L83.3Confident84.1Confident117 Ų11783.6 Ų83.661%0.61346%0.46SS*.  trans-79.1136.6169.7-58-179.4000109.8L143 G144L143-L146 HydrophobicContact CD2-CD1 4.04Å; L143-L146 WeakPolarHBondContact O-CB 3.16Å; L143-L146 PolarHBondContact O-N 3.04Å; G144-L146 VanDerWaalsContact C-N 3.25Å; G144-L146 PolarHBondContact O-N 3.22Å
147N83.8Confident84.4Confident73 Ų7389.5 Ų89.539%0.3949%0.485SS..  trans-133.9147.3178.9-69.9-57.4000109.5F149 L155 K175N147-F149 HydrophobicContact CB-CE2 3.82Å; N147-F149 HydrophobicContact CB-CZ 4.15Å; N147-L155 HydrophobicContact CB-CD1 3.48Å; N147-L155 VanDerWaalsContact CB-CD1 3.48Å; N147-K175 PolarHBondContact OD1-NZ 2.98Å
148A84.9Confident84.4Confident61 Ų6189.6 Ų89.650%0.50449%0.488SS..  trans-88.7138.217100000109.2V156A148-V156 HydrophobicContact CB-CB 4.07Å; A148-V156 HydrophobicContact CB-CG2 4.23Å; A148-V156 WeakPolarHBondContact O-CB 3.25Å; A148-V156 PolarHBondContact O-N 3.48Å
149F88.6Confident84.5Confident127 Ų12793.6 Ų93.656%0.55751%0.509SS*.BIsolated β-bridgetrans-122.1146.8175-64.6-90.8000108.5N147 E153 E154 L155N147-F149 HydrophobicContact CB-CE2 3.82Å; N147-F149 HydrophobicContact CB-CZ 4.15Å; F149-E153 WeakPolarHBondContact CD1-O 3.42Å; F149-E154 CarbonylContact C-O 3.59Å; F149-E154 VanDerWaalsContact CA-O 3.25Å; F149-E154 WeakPolarHBondContact CA-O 3.21Å; F149-L155 HydrophobicContact CD1-CB 4.38Å; F149-L155 HydrophobicContact CE1-CB 4.13Å; F149-L155 HydrophobicContact CE1-CD1 4.21Å; F149-L155 HydrophobicContact CZ-CD1 4.29Å
150D90.3Very high84.8Confident73 Ų73100.1 Ų100.139%0.3955%0.545SS..  trans-84.5-175.3174.670.213.9000112A152 E153 E154 V156D150-A152 PolarHBondContact O-N 2.7Å; D150-A152 WeakPolarHBondContact OD1-CA 3.18Å; D150-A152 WeakPolarHBondContact OD1-CB 3.32Å; D150-A152 PolarHBondContact OD1-N 2.94Å; D150-E153 PolarHBondContact O-N 3.36Å; D150-E153 PolarHBondContact OD1-N 3.45Å; D150-E154 PolarHBondContact N-O 2.99Å; D150-E154 PolarHBondContact OD1-N 2.9Å; D150-V156 HydrophobicContact CB-CG2 4.3Å
151I93.1Very high85.2Confident182 Ų182100.8 Ų100.893%0.93355%0.549SS*.THydrogen-bonded Turntrans-64.2-19.4179.157.4169.6000113.5E153I151-E153 VanDerWaalsContact C-N 3.3Å
152A93.6Very high85.6Confident68 Ų68100.3 Ų100.356%0.56256%0.556SS**THydrogen-bonded Turntrans-93.910.4176.100000111.9D150 E154D150-A152 PolarHBondContact O-N 2.7Å; D150-A152 WeakPolarHBondContact OD1-CA 3.18Å; D150-A152 WeakPolarHBondContact OD1-CB 3.32Å; D150-A152 PolarHBondContact OD1-N 2.94Å; A152-E154 HydrophobicContact CB-CG 4.29Å; A152-E154 PolarHBondContact O-N 3.43Å
153E89.8Confident85.8Confident168 Ų168104.2 Ų104.279%0.78557%0.573SS**  trans60.320.5-174.4-53.8-173.616500113.6F149 D150 I151F149-E153 WeakPolarHBondContact CD1-O 3.42Å; D150-E153 PolarHBondContact O-N 3.36Å; D150-E153 PolarHBondContact OD1-N 3.45Å; I151-E153 VanDerWaalsContact C-N 3.3Å
154E92.1Very high86.2Confident132 Ų132104.2 Ų104.262%0.61759%0.586SS**  trans-83.3139.4175.2-63.3-163169.200110.8F149 D150 A152 V156F149-E154 CarbonylContact C-O 3.59Å; F149-E154 VanDerWaalsContact CA-O 3.25Å; F149-E154 WeakPolarHBondContact CA-O 3.21Å; D150-E154 PolarHBondContact N-O 2.99Å; D150-E154 PolarHBondContact OD1-N 2.9Å; A152-E154 HydrophobicContact CB-CG 4.29Å; A152-E154 PolarHBondContact O-N 3.43Å; E154-V156 PolarHBondContact O-N 3.38Å; E154-V156 VanDerWaalsContact O-N 3.17Å
155L88.1Confident86.7Confident87 Ų87103.5 Ų103.546%0.45557%0.571SS.*BIsolated β-bridgetrans-65117.2179.217665.7000110.1N147 F149 K157N147-L155 HydrophobicContact CB-CD1 3.48Å; N147-L155 VanDerWaalsContact CB-CD1 3.48Å; F149-L155 HydrophobicContact CD1-CB 4.38Å; F149-L155 HydrophobicContact CE1-CB 4.13Å; F149-L155 HydrophobicContact CE1-CD1 4.21Å; F149-L155 HydrophobicContact CZ-CD1 4.29Å; L155-K157 PolarHBondContact O-N 2.88Å; L155-K157 VanDerWaalsContact O-N 3.11Å
156V86.9Confident87.2Confident69 Ų69104.4 Ų104.442%0.41856%0.556SS.*  trans-68.3113.6173.3-177.70000108.6A148 D150 E154 T158A148-V156 HydrophobicContact CB-CB 4.07Å; A148-V156 HydrophobicContact CB-CG2 4.23Å; A148-V156 WeakPolarHBondContact O-CB 3.25Å; A148-V156 PolarHBondContact O-N 3.48Å; D150-V156 HydrophobicContact CB-CG2 4.3Å; E154-V156 PolarHBondContact O-N 3.38Å; E154-V156 VanDerWaalsContact O-N 3.17Å; V156-T158 PolarHBondContact O-N 3.07Å
157K83.8Confident87.5Confident193 Ų193100.1 Ų100.184%0.83954%0.54SS*.PPolyproline II helixtrans-65.9131.2177.1-70.4-179.9-177.2171.70109.7L155L155-K157 PolarHBondContact O-N 2.88Å; L155-K157 VanDerWaalsContact O-N 3.11Å
158T78.8Confident87.8Confident67 Ų6797 Ų9741%0.41152%0.524SS..PPolyproline II helixtrans-75150.1171.746.60000110.2V156 K175V156-T158 PolarHBondContact O-N 3.07Å; T158-K175 HydrophobicContact CG2-CD 3.86Å; T158-K175 HydrophobicContact CG2-CG 3.86Å; T158-K175 VanDerWaalsContact OG1-CE 3.28Å; T158-K175 WeakPolarHBondContact OG1-CE 3.28Å
159M82.9Confident87.7Confident129 Ų12995.4 Ų95.464%0.63551%0.513SS*.PPolyproline II helixtrans-61146.2175.772.1-17976.500111.2L161 L178M159-L161 HydrophobicContact CG-CD2 4.47Å; M159-L178 HydrophobicContact CE-CD2 4.35Å; M159-L178 HydrophobicContact CG-CD1 3.72Å; M159-L178 HydrophobicContact CG-CD2 4.28Å; M159-L178 HydrophobicContact SD-CD1 4.37Å; M159-L178 HydrophobicContact SD-CD2 3.85Å
160D85.9Confident87.4Confident154 Ų15492.2 Ų92.282%0.82451%0.506SS*.PPolyproline II helixtrans-74.5133.6169.4-66.6-41.1000109.8
161L87.7Confident86.8Confident28 Ų2891.9 Ų91.915%0.14752%0.519CS..PPolyproline II helixtrans-84.1143.8179.4-70.1-176.5000111.8M159 L165 D174 L177 L178M159-L161 HydrophobicContact CG-CD2 4.47Å; L161-L165 HydrophobicContact CD1-CD2 4.26Å; L161-L165 HydrophobicContact CD2-CD2 3.83Å; L161-D174 HydrophobicContact CD1-CB 3.66Å; L161-D174 HydrophobicContact CG-CB 4.08Å; L161-L177 HydrophobicContact CD1-CB 4.32Å; L161-L177 HydrophobicContact CD1-CD2 3.59Å; L161-L177 HydrophobicContact CD1-CG 3.99Å; L161-L178 HydrophobicContact CD1-CG 4.22Å; L161-L178 HydrophobicContact CD2-CD1 3.95Å; L161-L178 HydrophobicContact CD2-CD2 3.51Å; L161-L178 HydrophobicContact CD2-CG 3.65Å; L161-L178 HydrophobicContact CG-CD1 4.35Å; L161-L178 HydrophobicContact CG-CG 4.26Å
162P87.6Confident86.4Confident91 Ų9185.3 Ų85.359%0.59149%0.489SS*.PPolyproline II helixtrans-58.1145170.9-22.132.4000111.4G164 L165P162-G164 PolarHBondContact O-N 3.35Å; P162-L165 PolarHBondContact O-N 2.92Å
163K83.8Confident86.1Confident197 Ų19785.5 Ų85.586%0.85748%0.483SS*.THydrogen-bonded Turntrans-56.2-26.3-178.4-64.7-177.3-180179.50114.5L165 Q166K163-L165 VanDerWaalsContact C-N 3.34Å; K163-Q166 WeakPolarHBondContact O-CG 3.48Å; K163-Q166 PolarHBondContact O-NE2 3.06Å
164G85.3Confident86.1Confident55 Ų5581.6 Ų81.657%0.56747%0.468SS*.THydrogen-bonded Turntrans-75.8-19.417700000113.9P162 Q166P162-G164 PolarHBondContact O-N 3.35Å; G164-Q166 PolarHBondContact O-N 3.15Å
165L90.4Very high85.8Confident30 Ų3078.8 Ų78.816%0.15745%0.453CS..  trans-96.290.8-178.5-164.969.8000109.9L161 P162 K163 L177 I181 F218L161-L165 HydrophobicContact CD1-CD2 4.26Å; L161-L165 HydrophobicContact CD2-CD2 3.83Å; P162-L165 PolarHBondContact O-N 2.92Å; K163-L165 VanDerWaalsContact C-N 3.34Å; L165-L177 HydrophobicContact CG-CD2 4.24Å; L165-I181 HydrophobicContact CD1-CD1 3.83Å; L165-I181 HydrophobicContact CD2-CD1 3.73Å; L165-I181 HydrophobicContact CG-CD1 4.08Å; L165-F218 HydrophobicContact CD1-CD1 3.7Å; L165-F218 HydrophobicContact CD1-CD2 4.43Å; L165-F218 HydrophobicContact CD1-CE1 3.61Å; L165-F218 HydrophobicContact CD1-CE2 4.35Å; L165-F218 HydrophobicContact CD1-CG 4.13Å; L165-F218 HydrophobicContact CD1-CZ 3.96Å
166Q91.1Very high85.7Confident92 Ų9275.5 Ų75.543%0.4344%0.437SS..  trans-111.6138.6-175.3-64.5179.710.800111.5K163 G164 C215 K216K163-Q166 WeakPolarHBondContact O-CG 3.48Å; K163-Q166 PolarHBondContact O-NE2 3.06Å; G164-Q166 PolarHBondContact O-N 3.15Å; Q166-C215 CarbonylContact O-C 3.55Å; Q166-C215 VanDerWaalsContact O-CA 3.25Å; Q166-C215 WeakPolarHBondContact O-CA 3.26Å; Q166-K216 HydrophobicContact CB-CB 4.45Å; Q166-K216 HydrophobicContact CB-CD 3.93Å; Q166-K216 HydrophobicContact CB-CG 4.07Å; Q166-K216 PolarHBondContact O-N 2.76Å
167G90.4Very high85.8Confident27 Ų2772.2 Ų72.228%0.27842%0.417SS..BIsolated β-bridgetrans-73.7153.1175.500000112.6C172 L214G167-C172 VanDerWaalsContact CA-SG 3.52Å; G167-L214 WeakPolarHBondContact CA-O 3.22Å
168V89.3Confident86.1Confident6 Ų665 Ų654%0.03639%0.387CS..  trans-128.7152.3170.3-63.30000111.5Q195 V200 E201 L214 K216V168-Q195 HydrophobicContact CG2-CB 4.21Å; V168-Q195 HydrophobicContact CG2-CG 3.68Å; V168-V200 HydrophobicContact CB-CG1 4.22Å; V168-V200 HydrophobicContact CG1-CG1 4.31Å; V168-V200 HydrophobicContact CG2-CG1 4.15Å; V168-V200 HydrophobicContact CG2-CG2 4.39Å; V168-E201 HydrophobicContact CG1-CG 4.43Å; V168-L214 PolarHBondContact N-O 3.04Å; V168-K216 HydrophobicContact CG1-CB 4.28Å; V168-K216 HydrophobicContact CG1-CD 4.39Å; V168-K216 HydrophobicContact CG1-CG 3.31Å
169G83.6Confident86.4Confident28 Ų2863.6 Ų63.629%0.28938%0.38SS..SBendtrans92.9175.9-179.100000113.5G171G169-G171 PolarHBondContact O-N 3.43Å
170P81.1Confident86.6Confident61 Ų6157.6 Ų57.640%0.39635%0.352SS..THydrogen-bonded Turntrans-72.9127.4-165.126.8-33.5000111.7F138 K141 C172F138-P170 HydrophobicContact CE1-CG 4.4Å; F138-P170 HydrophobicContact CZ-CG 4.43Å; K141-P170 WeakPolarHBondContact CE-O 3.17Å; K141-P170 PolarHBondContact NZ-O 3.45Å; P170-C172 VanDerWaalsContact C-N 3.33Å; P170-C172 PolarHBondContact O-N 3.34Å
171G78.4Confident86.8Confident65 Ų6551.4 Ų51.467%0.6732%0.318SS*.THydrogen-bonded Turntrans66.731.2172.900000114G169G169-G171 PolarHBondContact O-N 3.43Å
172C83.8Confident86.8Confident45 Ų4552.8 Ų52.830%0.30433%0.333SS..  trans-72.7129.6174.2-167.30000110.3G167 P170G167-C172 VanDerWaalsContact CA-SG 3.52Å; P170-C172 VanDerWaalsContact C-N 3.33Å; P170-C172 PolarHBondContact O-N 3.34Å
173T88.3Confident86.7Confident72 Ų7250 Ų5044%0.44232%0.317SS..  trans-116.9162.6169.964.50000109.5K175 T176 L177T173-K175 PolarHBondContact O-N 3.34Å; T173-T176 PolarHBondContact N-OG1 3.18Å; T173-T176 PolarHBondContact O-N 3.43Å; T173-T176 VanDerWaalsContact O-N 3.12Å; T173-T176 PolarHBondContact O-OG1 2.97Å; T173-T176 PolarHBondContact OG1-N 3.47Å; T173-T176 PolarHBondContact OG1-OG1 2.86Å; T173-L177 WeakPolarHBondContact O-CB 3.48Å; T173-L177 PolarHBondContact O-N 2.89Å
174D88.6Confident86.9Confident86 Ų8641.8 Ų41.846%0.4629%0.285SS..Hα-helixtrans-58-37.1178-65-4.9000112L161 L177 L178L161-D174 HydrophobicContact CD1-CB 3.66Å; L161-D174 HydrophobicContact CG-CB 4.08Å; D174-L177 PolarHBondContact O-N 3.45Å; D174-L178 WeakPolarHBondContact O-CB 3.46Å; D174-L178 WeakPolarHBondContact O-CG 3.35Å; D174-L178 PolarHBondContact O-N 2.91Å
175K85.9Confident87.1Confident72 Ų7244.6 Ų44.631%0.31329%0.286SS..Hα-helixtrans-62.8-46.1175.8-56.4-166.2174.4176.20112.5N147 T158 T173 L177 S179N147-K175 PolarHBondContact OD1-NZ 2.98Å; T158-K175 HydrophobicContact CG2-CD 3.86Å; T158-K175 HydrophobicContact CG2-CG 3.86Å; T158-K175 VanDerWaalsContact OG1-CE 3.28Å; T158-K175 WeakPolarHBondContact OG1-CE 3.28Å; T173-K175 PolarHBondContact O-N 3.34Å; K175-L177 VanDerWaalsContact C-N 3.32Å; K175-S179 WeakPolarHBondContact O-CB 3.38Å; K175-S179 PolarHBondContact O-N 2.75Å; K175-S179 PolarHBondContact O-OG 2.99Å
176T86.4Confident86.9Confident18 Ų1851 Ų5111%0.1132%0.315CS..Hα-helixtrans-69.4-33.5178.750.30000111.8T173 S179 A180T173-T176 PolarHBondContact N-OG1 3.18Å; T173-T176 PolarHBondContact O-N 3.43Å; T173-T176 VanDerWaalsContact O-N 3.12Å; T173-T176 PolarHBondContact O-OG1 2.97Å; T173-T176 PolarHBondContact OG1-N 3.47Å; T173-T176 PolarHBondContact OG1-OG1 2.86Å; T176-S179 PolarHBondContact O-N 2.86Å; T176-A180 PolarHBondContact O-N 3.4Å
177L89.6Confident86.5Confident1 Ų149.1 Ų49.11%0.00531%0.31CS..Hα-helixtrans-66.1-47.8175.217255.8000111.4L161 L165 T173 D174 K175 S179 A180 I181 C215L161-L177 HydrophobicContact CD1-CB 4.32Å; L161-L177 HydrophobicContact CD1-CD2 3.59Å; L161-L177 HydrophobicContact CD1-CG 3.99Å; L165-L177 HydrophobicContact CG-CD2 4.24Å; T173-L177 WeakPolarHBondContact O-CB 3.48Å; T173-L177 PolarHBondContact O-N 2.89Å; D174-L177 PolarHBondContact O-N 3.45Å; K175-L177 VanDerWaalsContact C-N 3.32Å; L177-S179 VanDerWaalsContact C-N 3.29Å; L177-S179 PolarHBondContact O-N 3.13Å; L177-A180 WeakPolarHBondContact O-CB 3.39Å; L177-A180 PolarHBondContact O-N 3.23Å; L177-I181 HydrophobicContact CD1-CD1 3.7Å; L177-I181 HydrophobicContact CD1-CG1 4.17Å; L177-I181 HydrophobicContact CG-CD1 4.08Å; L177-I181 WeakPolarHBondContact O-CG1 2.83Å; L177-I181 PolarHBondContact O-N 3.36Å; L177-C215 HydrophobicContact CD1-CB 3.38Å
178L89.3Confident86Confident41 Ų4150.6 Ų50.622%0.21532%0.316CS..Hα-helixtrans-56.3-45.2173-81.4166.4000111.6M159 L161 D174 A180 I181 A182M159-L178 HydrophobicContact CE-CD2 4.35Å; M159-L178 HydrophobicContact CG-CD1 3.72Å; M159-L178 HydrophobicContact CG-CD2 4.28Å; M159-L178 HydrophobicContact SD-CD1 4.37Å; M159-L178 HydrophobicContact SD-CD2 3.85Å; L161-L178 HydrophobicContact CD1-CG 4.22Å; L161-L178 HydrophobicContact CD2-CD1 3.95Å; L161-L178 HydrophobicContact CD2-CD2 3.51Å; L161-L178 HydrophobicContact CD2-CG 3.65Å; L161-L178 HydrophobicContact CG-CD1 4.35Å; L161-L178 HydrophobicContact CG-CG 4.26Å; D174-L178 WeakPolarHBondContact O-CB 3.46Å; D174-L178 WeakPolarHBondContact O-CG 3.35Å; D174-L178 PolarHBondContact O-N 2.91Å; L178-A180 VanDerWaalsContact C-N 3.33Å; L178-A180 PolarHBondContact O-N 3.34Å; L178-I181 PolarHBondContact O-N 3.33Å; L178-A182 VanDerWaalsContact O-CB 3.26Å; L178-A182 WeakPolarHBondContact O-CB 3.38Å; L178-A182 PolarHBondContact O-N 3.19Å
179S85.8Confident85.9Confident37 Ų3755.6 Ų55.626%0.25936%0.358SS..Hα-helixtrans-61.4-40.9177.8-58.40000112.1K175 T176 L177 S183K175-S179 WeakPolarHBondContact O-CB 3.38Å; K175-S179 PolarHBondContact O-N 2.75Å; K175-S179 PolarHBondContact O-OG 2.99Å; T176-S179 PolarHBondContact O-N 2.86Å; L177-S179 VanDerWaalsContact C-N 3.29Å; L177-S179 PolarHBondContact O-N 3.13Å; S179-S183 VanDerWaalsContact O-CB 3.27Å; S179-S183 WeakPolarHBondContact O-CB 3.36Å; S179-S183 PolarHBondContact O-N 2.84Å; S179-S183 PolarHBondContact O-OG 3.48Å
180A86.8Confident86.2Confident4 Ų456.8 Ų56.83%0.03337%0.365CS..Hα-helixtrans-63.4-47.7176.700000111.6E140 T176 L177 L178 S183 A184 P213E140-A180 HydrophobicContact CG-CB 3.91Å; T176-A180 PolarHBondContact O-N 3.4Å; L177-A180 WeakPolarHBondContact O-CB 3.39Å; L177-A180 PolarHBondContact O-N 3.23Å; L178-A180 VanDerWaalsContact C-N 3.33Å; L178-A180 PolarHBondContact O-N 3.34Å; A180-S183 PolarHBondContact O-N 2.82Å; A180-A184 WeakPolarHBondContact O-CB 3.27Å; A180-A184 PolarHBondContact O-N 3.22Å; A180-P213 HydrophobicContact CB-CB 4.03Å
181I89.6Confident86.7Confident23 Ų2358.7 Ų58.712%0.11838%0.377CS..Hα-helixtrans-66-47.9-179.4-67.2168000110.5L165 L177 L178 S183 A184 L185 I192 P213L165-I181 HydrophobicContact CD1-CD1 3.83Å; L165-I181 HydrophobicContact CD2-CD1 3.73Å; L165-I181 HydrophobicContact CG-CD1 4.08Å; L177-I181 HydrophobicContact CD1-CD1 3.7Å; L177-I181 HydrophobicContact CD1-CG1 4.17Å; L177-I181 HydrophobicContact CG-CD1 4.08Å; L177-I181 WeakPolarHBondContact O-CG1 2.83Å; L177-I181 PolarHBondContact O-N 3.36Å; L178-I181 PolarHBondContact O-N 3.33Å; I181-S183 VanDerWaalsContact C-N 3.27Å; I181-S183 PolarHBondContact O-N 3.38Å; I181-A184 PolarHBondContact O-N 3.15Å; I181-A184 VanDerWaalsContact O-N 3.15Å; I181-L185 HydrophobicContact CG2-CD1 4.08Å; I181-L185 HydrophobicContact CG2-CG 4.4Å; I181-L185 WeakPolarHBondContact O-CG 3.48Å; I181-L185 PolarHBondContact O-N 3.2Å; I181-I192 HydrophobicContact CG2-CD1 4.07Å; I181-P213 HydrophobicContact CG1-CB 4.22Å; I181-P213 HydrophobicContact CG1-CG 4.13Å
182A88.5Confident87.3Confident57 Ų5757.2 Ų57.247%0.47135%0.354SS..Hα-helixtrans-58.1-42.2177.800000111.4L178 L185 H186L178-A182 VanDerWaalsContact O-CB 3.26Å; L178-A182 WeakPolarHBondContact O-CB 3.38Å; L178-A182 PolarHBondContact O-N 3.19Å; A182-L185 PolarHBondContact O-N 3.22Å; A182-H186 VanDerWaalsContact O-CB 3.3Å; A182-H186 WeakPolarHBondContact O-CB 3.48Å; A182-H186 PolarHBondContact O-N 3.16Å
183S85.1Confident87.8Confident34 Ų3457.7 Ų57.724%0.23836%0.356CS..Hα-helixtrans-67.7-39.5177.1-58.90000112.3W139 S179 A180 I181 H186 T187W139-S183 WeakPolarHBondContact CH2-OG 3.4Å; S179-S183 VanDerWaalsContact O-CB 3.27Å; S179-S183 WeakPolarHBondContact O-CB 3.36Å; S179-S183 PolarHBondContact O-N 2.84Å; S179-S183 PolarHBondContact O-OG 3.48Å; A180-S183 PolarHBondContact O-N 2.82Å; I181-S183 VanDerWaalsContact C-N 3.27Å; I181-S183 PolarHBondContact O-N 3.38Å; S183-H186 PolarHBondContact O-N 3.05Å; S183-T187 WeakPolarHBondContact O-CB 3.43Å; S183-T187 VanDerWaalsContact O-CG2 3.3Å; S183-T187 WeakPolarHBondContact O-CG2 3.29Å; S183-T187 PolarHBondContact O-N 3.13Å; S183-T187 PolarHBondContact O-OG1 3.03Å
184A87.6Confident88Confident23 Ų2354.3 Ų54.319%0.1934%0.335CS..Hα-helixtrans-62.6-45.8175.300000111.5A180 I181 H186 T187 S188 I192 P213A180-A184 WeakPolarHBondContact O-CB 3.27Å; A180-A184 PolarHBondContact O-N 3.22Å; I181-A184 PolarHBondContact O-N 3.15Å; I181-A184 VanDerWaalsContact O-N 3.15Å; A184-H186 VanDerWaalsContact C-N 3.32Å; A184-H186 PolarHBondContact O-N 3.26Å; A184-T187 PolarHBondContact O-N 3.37Å; A184-S188 PolarHBondContact O-N 2.92Å; A184-I192 HydrophobicContact CB-CD1 3.76Å; A184-I192 HydrophobicContact CB-CG1 4.41Å; A184-P213 HydrophobicContact CB-CG 4.48Å
185L89.1Confident88.2Confident114 Ų11450.6 Ų50.660%0.59732%0.315SS*.Hα-helixtrans-62.4-38.1175.5-70.3174.3000112.4I181 A182 I192I181-L185 HydrophobicContact CG2-CD1 4.08Å; I181-L185 HydrophobicContact CG2-CG 4.4Å; I181-L185 WeakPolarHBondContact O-CG 3.48Å; I181-L185 PolarHBondContact O-N 3.2Å; A182-L185 PolarHBondContact O-N 3.22Å; L185-I192 HydrophobicContact CB-CD1 4.45Å; L185-I192 HydrophobicContact CD1-CD1 4.44Å; L185-I192 HydrophobicContact CD2-CD1 3.39Å; L185-I192 HydrophobicContact CD2-CG1 4.1Å; L185-I192 HydrophobicContact CG-CD1 3.44Å; L185-I192 VanDerWaalsContact CG-CD1 3.44Å
186H86.3Confident88.4Confident165 Ų16553.6 Ų53.676%0.76433%0.333SS*.Hα-helixtrans-73.3-37.5-179.2-176.969.1000112.6A182 S183 A184A182-H186 VanDerWaalsContact O-CB 3.3Å; A182-H186 WeakPolarHBondContact O-CB 3.48Å; A182-H186 PolarHBondContact O-N 3.16Å; S183-H186 PolarHBondContact O-N 3.05Å; A184-H186 VanDerWaalsContact C-N 3.32Å; A184-H186 PolarHBondContact O-N 3.26Å
187T82.4Confident88.6Confident53 Ų5355.5 Ų55.533%0.32535%0.347SS..Hα-helixtrans-91.1-15.7-17356.90000114.1S183 A184S183-T187 WeakPolarHBondContact O-CB 3.43Å; S183-T187 VanDerWaalsContact O-CG2 3.3Å; S183-T187 WeakPolarHBondContact O-CG2 3.29Å; S183-T187 PolarHBondContact O-N 3.13Å; S183-T187 PolarHBondContact O-OG1 3.03Å; A184-T187 PolarHBondContact O-N 3.37Å
188S81.5Confident88.4Confident57 Ų5759.1 Ų59.140%0.39938%0.377SS..  trans-146.8139-174.5-175.80000111.5A184 A190A184-S188 PolarHBondContact O-N 2.92Å; S188-A190 WeakPolarHBondContact OG-CB 3.43Å; S188-A190 PolarHBondContact OG-N 3.05Å
189A87.3Confident88.3Confident112 Ų11258.4 Ų58.493%0.92638%0.377SS*.  trans-85.53.9168.300000112.7
190A89.1Confident88.4Confident52 Ų5256.8 Ų56.843%0.4337%0.366SS..SBendtrans-69.8147.9178.800000111.2S188 I192S188-A190 WeakPolarHBondContact OG-CB 3.43Å; S188-A190 PolarHBondContact OG-N 3.05Å; A190-I192 PolarHBondContact O-N 2.91Å
191P91.3Very high88.3Confident101 Ų10162 Ų6266%0.65639%0.389SS*.  trans-57.5138.6176.4-2433.5000112.3T193 Q212P191-T193 HydrophobicContact CB-CG2 4.41Å; P191-Q212 PolarHBondContact O-NE2 3.47Å
192I92.4Very high88.2Confident34 Ų3469.9 Ų69.917%0.17442%0.423CS..  trans-92.7111170.9-62.3-174.6000108.2I181 A184 L185 A190 P213 F218I181-I192 HydrophobicContact CG2-CD1 4.07Å; A184-I192 HydrophobicContact CB-CD1 3.76Å; A184-I192 HydrophobicContact CB-CG1 4.41Å; L185-I192 HydrophobicContact CB-CD1 4.45Å; L185-I192 HydrophobicContact CD1-CD1 4.44Å; L185-I192 HydrophobicContact CD2-CD1 3.39Å; L185-I192 HydrophobicContact CD2-CG1 4.1Å; L185-I192 HydrophobicContact CG-CD1 3.44Å; L185-I192 VanDerWaalsContact CG-CD1 3.44Å; A190-I192 PolarHBondContact O-N 2.91Å; I192-P213 HydrophobicContact CG2-CG 3.63Å; I192-F218 HydrophobicContact CG2-CE1 4.08Å; I192-F218 HydrophobicContact CG2-CZ 4.08Å
193T92.8Very high88.1Confident56 Ų5670.8 Ų70.834%0.34442%0.42SS..  trans-116.3-10.9179.256.90000112.4P191 A217P191-T193 HydrophobicContact CB-CG2 4.41Å; T193-A217 VanDerWaalsContact O-CA 3.29Å; T193-A217 WeakPolarHBondContact O-CA 3.04Å
194G92.6Very high87.9Confident0 Ų070.2 Ų70.20%042%0.415CS..  trans75.7-167.5-177.300000113.7L196 Q212 C215G194-L196 PolarHBondContact O-N 3.42Å; G194-Q212 WeakPolarHBondContact O-CB 3.19Å; G194-Q212 WeakPolarHBondContact O-CG 3.27Å; G194-C215 WeakPolarHBondContact CA-SG 3.34Å
195Q92.7Very high87.5Confident9 Ų971.5 Ų71.54%0.04243%0.43CS..BIsolated β-bridgetrans-83.7105.9-179-58-61.1-38.800110.2V168 V200 L208 N209 Q212 P213 C215 A217V168-Q195 HydrophobicContact CG2-CB 4.21Å; V168-Q195 HydrophobicContact CG2-CG 3.68Å; Q195-V200 HydrophobicContact CB-CB 4.43Å; Q195-V200 HydrophobicContact CB-CG1 3.95Å; Q195-V200 HydrophobicContact CB-CG2 4.47Å; Q195-V200 HydrophobicContact CG-CG1 4.49Å; Q195-V200 HydrophobicContact CG-CG2 4.26Å; Q195-L208 VanDerWaalsContact CD-CD1 3.47Å; Q195-L208 HydrophobicContact CG-CD1 4.08Å; Q195-N209 PolarHBondContact NE2-O 3.01Å; Q195-N209 VanDerWaalsContact OE1-CB 3.32Å; Q195-Q212 PolarHBondContact NE2-O 3.42Å; Q195-P213 PolarHBondContact NE2-O 3.43Å; Q195-C215 WeakPolarHBondContact CB-O 3.5Å; Q195-C215 WeakPolarHBondContact CG-O 3.39Å; Q195-C215 PolarHBondContact N-O 3.28Å; Q195-A217 PolarHBondContact O-N 3.19Å
196L91Very high87.3Confident135 Ų13570.7 Ų70.771%0.70743%0.43SS*.  trans-71.2-27.5-177.9-60.2179.3000113.8G194 A217G194-L196 PolarHBondContact O-N 3.42Å; L196-A217 HydrophobicContact CD2-CB 3.86Å
197S89.6Confident87.3Confident58 Ų5870 Ų7041%0.40642%0.421SS..  trans-93.8120.3-177.2-177.50000111.3A199 V200S197-A199 PolarHBondContact O-N 3.13Å; S197-A199 VanDerWaalsContact O-N 3.1Å; S197-A199 WeakPolarHBondContact OG-CB 3.27Å; S197-A199 PolarHBondContact OG-N 3Å; S197-V200 WeakPolarHBondContact O-CB 3.36Å; S197-V200 WeakPolarHBondContact O-CG1 3.27Å; S197-V200 PolarHBondContact O-N 3.34Å; S197-V200 VanDerWaalsContact O-N 3.12Å
198A86.1Confident87.5Confident76 Ų7668.6 Ų68.663%0.62841%0.411SS*.THydrogen-bonded Turntrans-62-15.4172.100000113.2V200 E201A198-V200 PolarHBondContact O-N 3.42Å; A198-E201 PolarHBondContact O-N 3.2Å
199A87.6Confident87.9Confident26 Ų2669 Ų6922%0.21541%0.409CS..Hα-helixtrans-62.7-20.1174.300000112.8S197 E201 K202 N203 W207S197-A199 PolarHBondContact O-N 3.13Å; S197-A199 VanDerWaalsContact O-N 3.1Å; S197-A199 WeakPolarHBondContact OG-CB 3.27Å; S197-A199 PolarHBondContact OG-N 3Å; A199-E201 PolarHBondContact O-N 3.06Å; A199-K202 PolarHBondContact O-N 3.31Å; A199-K202 VanDerWaalsContact O-N 3.12Å; A199-N203 PolarHBondContact O-N 2.74Å; A199-N203 VanDerWaalsContact O-N 3.08Å; A199-W207 HydrophobicContact CB-CB 3.97Å; A199-W207 HydrophobicContact CB-CD2 4.05Å; A199-W207 HydrophobicContact CB-CG 3.69Å
200V87.6Confident87.8Confident4 Ų467.9 Ų67.92%0.02439%0.391CS..Hα-helixtrans-59.1-33.4175.177.20000112.2V168 Q195 S197 A198 K202 N203 P204 L208V168-V200 HydrophobicContact CB-CG1 4.22Å; V168-V200 HydrophobicContact CG1-CG1 4.31Å; V168-V200 HydrophobicContact CG2-CG1 4.15Å; V168-V200 HydrophobicContact CG2-CG2 4.39Å; Q195-V200 HydrophobicContact CB-CB 4.43Å; Q195-V200 HydrophobicContact CB-CG1 3.95Å; Q195-V200 HydrophobicContact CB-CG2 4.47Å; Q195-V200 HydrophobicContact CG-CG1 4.49Å; Q195-V200 HydrophobicContact CG-CG2 4.26Å; S197-V200 WeakPolarHBondContact O-CB 3.36Å; S197-V200 WeakPolarHBondContact O-CG1 3.27Å; S197-V200 PolarHBondContact O-N 3.34Å; S197-V200 VanDerWaalsContact O-N 3.12Å; A198-V200 PolarHBondContact O-N 3.42Å; V200-K202 VanDerWaalsContact C-N 3.33Å; V200-N203 CarbonylContact O-C 3.54Å; V200-P204 HydrophobicContact CG2-CB 4.13Å; V200-P204 VanDerWaalsContact O-CA 3.27Å; V200-P204 WeakPolarHBondContact O-CA 3.45Å; V200-P204 VanDerWaalsContact O-CB 3.27Å; V200-P204 WeakPolarHBondContact O-CB 3.41Å; V200-P204 WeakPolarHBondContact O-CD 2.95Å; V200-L208 HydrophobicContact CG2-CB 4.3Å; V200-L208 HydrophobicContact CG2-CD1 3.7Å
201E84.8Confident87.7Confident112 Ų11270.4 Ų70.452%0.52340%0.401SS..Hα-helixtrans-71.6-31.9178.6-65.1-174.1164.300111.7V168 A198 A199 K216V168-E201 HydrophobicContact CG1-CG 4.43Å; A198-E201 PolarHBondContact O-N 3.2Å; A199-E201 PolarHBondContact O-N 3.06Å; E201-K216 WeakPolarHBondContact OE1-CE 3.34Å; E201-K216 IonicContact OE1-NZ 3.42Å; E201-K216 PolarHBondContact OE1-NZ 3.12Å
202K86.8Confident87.7Confident190 Ų19066.9 Ų66.983%0.82638%0.376SS*.Hα-helixtrans-75-46.4179.3-62.2-174.7179.5-178.40111.8A199 V200A199-K202 PolarHBondContact O-N 3.31Å; A199-K202 VanDerWaalsContact O-N 3.12Å; V200-K202 VanDerWaalsContact C-N 3.33Å
203N85.8Confident87.6Confident75 Ų7565.7 Ų65.740%0.40137%0.37SS..  trans-148.889.8177.1-168.6-22.8000111A199 V200 G205 V206 W207A199-N203 PolarHBondContact O-N 2.74Å; A199-N203 VanDerWaalsContact O-N 3.08Å; V200-N203 CarbonylContact O-C 3.54Å; N203-G205 PolarHBondContact O-N 2.84Å; N203-G205 PolarHBondContact OD1-N 2.86Å; N203-G205 VanDerWaalsContact OD1-N 3.11Å; N203-V206 PolarHBondContact O-N 2.92Å; N203-W207 PolarHBondContact O-N 2.87Å; N203-W207 VanDerWaalsContact O-N 3.12Å
204P81.6Confident87.4Confident23 Ų2363.9 Ų63.915%0.14936%0.358CS..Hα-helixtrans-70.6-14.2-178.726.5-31.7000112.5F138 V200 V206 L208F138-P204 HydrophobicContact CE1-CB 4.46Å; F138-P204 HydrophobicContact CZ-CB 4.08Å; F138-P204 HydrophobicContact CZ-CG 4.41Å; V200-P204 HydrophobicContact CG2-CB 4.13Å; V200-P204 VanDerWaalsContact O-CA 3.27Å; V200-P204 WeakPolarHBondContact O-CA 3.45Å; V200-P204 VanDerWaalsContact O-CB 3.27Å; V200-P204 WeakPolarHBondContact O-CB 3.41Å; V200-P204 WeakPolarHBondContact O-CD 2.95Å; P204-V206 VanDerWaalsContact C-N 3.3Å; P204-L208 WeakPolarHBondContact O-CB 3.05Å
205G80.4Confident87.3Confident49 Ų4963.9 Ų63.951%0.50536%0.358SS..Hα-helixtrans-72.6-24.4175.200000113.5N203N203-G205 PolarHBondContact O-N 2.84Å; N203-G205 PolarHBondContact OD1-N 2.86Å; N203-G205 VanDerWaalsContact OD1-N 3.11Å
206V83.1Confident87.3Confident98 Ų9866.8 Ų66.859%0.59437%0.371SS*.Hα-helixtrans-107.8-41.9-174.5179.40000111.7N203 P204N203-V206 PolarHBondContact O-N 2.92Å; P204-V206 VanDerWaalsContact C-N 3.3Å
207W86.8Confident87.4Confident151 Ų15162.8 Ų62.857%0.57236%0.357SS*.Hα-helixtrans-99.64.6-168.1-60.6111.9000114.5A199 N203A199-W207 HydrophobicContact CB-CB 3.97Å; A199-W207 HydrophobicContact CB-CD2 4.05Å; A199-W207 HydrophobicContact CB-CG 3.69Å; N203-W207 PolarHBondContact O-N 2.87Å; N203-W207 VanDerWaalsContact O-N 3.12Å
208L87.9Confident87.4Confident23 Ų2362.6 Ų62.612%0.1235%0.349CS..  trans-75127.8-176.4-178.173.5000111.7L137 F138 Q195 V200 P204 T210 L214L137-L208 HydrophobicContact CB-CD2 4.27Å; L137-L208 HydrophobicContact CD2-CD2 4.24Å; F138-L208 HydrophobicContact CE1-CD2 4.41Å; Q195-L208 VanDerWaalsContact CD-CD1 3.47Å; Q195-L208 HydrophobicContact CG-CD1 4.08Å; V200-L208 HydrophobicContact CG2-CB 4.3Å; V200-L208 HydrophobicContact CG2-CD1 3.7Å; P204-L208 WeakPolarHBondContact O-CB 3.05Å; L208-T210 PolarHBondContact O-N 3.14Å; L208-L214 HydrophobicContact CD1-CD2 3.39Å; L208-L214 HydrophobicContact CD2-CD2 3.64Å; L208-L214 HydrophobicContact CG-CD2 4.13Å
209N88.7Confident87.6Confident66 Ų6666.1 Ų66.135%0.35336%0.356SS..  trans-78.3107.5167-177.44.2000109.8Q195 T211 Q212Q195-N209 PolarHBondContact NE2-O 3.01Å; Q195-N209 VanDerWaalsContact OE1-CB 3.32Å; N209-T211 PolarHBondContact ND2-OG1 3.09Å; N209-T211 PolarHBondContact O-N 2.99Å; N209-T211 VanDerWaalsContact O-N 3.16Å; N209-T211 PolarHBondContact OD1-N 3.46Å; N209-T211 PolarHBondContact OD1-OG1 3.18Å; N209-Q212 PolarHBondContact O-N 2.8Å; N209-Q212 VanDerWaalsContact O-O 3.11Å
210T85.8Confident87.7Confident87 Ų8769 Ų6953%0.53437%0.371SS..THydrogen-bonded Turntrans-68-8.6-179.667.10000115.1L137 L208L137-T210 HydrophobicContact CD2-CG2 3.49Å; L137-T210 VanDerWaalsContact CD2-CG2 3.49Å; L208-T210 PolarHBondContact O-N 3.14Å
211T86.4Confident88Confident105 Ų10572 Ų7264%0.64439%0.389SS*.THydrogen-bonded Turntrans-94.6-3.3177.474.50000113.2N209N209-T211 PolarHBondContact ND2-OG1 3.09Å; N209-T211 PolarHBondContact O-N 2.99Å; N209-T211 VanDerWaalsContact O-N 3.16Å; N209-T211 PolarHBondContact OD1-N 3.46Å; N209-T211 PolarHBondContact OD1-OG1 3.18Å
212Q91Very high88.5Confident28 Ų2873.2 Ų73.213%0.13140%0.399CS..SBendtrans-123.2147.8179.3-71.1-64.7-36.100109.1P191 G194 Q195 N209P191-Q212 PolarHBondContact O-NE2 3.47Å; G194-Q212 WeakPolarHBondContact O-CB 3.19Å; G194-Q212 WeakPolarHBondContact O-CG 3.27Å; Q195-Q212 PolarHBondContact NE2-O 3.42Å; N209-Q212 PolarHBondContact O-N 2.8Å; N209-Q212 VanDerWaalsContact O-O 3.11Å
213P90.4Very high88.8Confident8 Ų867.9 Ų67.95%0.05238%0.377CS..  trans-64.8166.9178.127.1-33000111.7A180 I181 A184 I192 Q195 C215A180-P213 HydrophobicContact CB-CB 4.03Å; I181-P213 HydrophobicContact CG1-CB 4.22Å; I181-P213 HydrophobicContact CG1-CG 4.13Å; A184-P213 HydrophobicContact CB-CG 4.48Å; I192-P213 HydrophobicContact CG2-CG 3.63Å; Q195-P213 PolarHBondContact NE2-O 3.43Å; P213-C215 PolarHBondContact O-N 3.36Å
214L88.5Confident89.1Confident19 Ų1967.8 Ų67.810%0.09938%0.377CS..SBendtrans-75.252.6-179.9-60.3178.8000112.5F138 G167 V168 L208F138-L214 HydrophobicContact CD1-CD1 3.63Å; F138-L214 HydrophobicContact CD1-CD2 4.33Å; F138-L214 HydrophobicContact CE1-CD1 4.17Å; F138-L214 HydrophobicContact CE1-CD2 4.1Å; G167-L214 WeakPolarHBondContact CA-O 3.22Å; V168-L214 PolarHBondContact N-O 3.04Å; L208-L214 HydrophobicContact CD1-CD2 3.39Å; L208-L214 HydrophobicContact CD2-CD2 3.64Å; L208-L214 HydrophobicContact CG-CD2 4.13Å
215C91.9Very high89.7Confident0 Ų070.2 Ų70.20%039%0.388CS..BIsolated β-bridgetrans-123.9154.9177.175.90000111.3Q166 L177 G194 Q195 P213Q166-C215 CarbonylContact O-C 3.55Å; Q166-C215 VanDerWaalsContact O-CA 3.25Å; Q166-C215 WeakPolarHBondContact O-CA 3.26Å; L177-C215 HydrophobicContact CD1-CB 3.38Å; G194-C215 WeakPolarHBondContact CA-SG 3.34Å; Q195-C215 WeakPolarHBondContact CB-O 3.5Å; Q195-C215 WeakPolarHBondContact CG-O 3.39Å; Q195-C215 PolarHBondContact N-O 3.28Å; P213-C215 PolarHBondContact O-N 3.36Å
216K91.8Very high90.5Very high69 Ų6973.4 Ų73.430%0.338%0.384SS..BIsolated β-bridgetrans-59.5155.2168.8-66.5-167.1-171.7-166.30109.4Q166 V168 E201 F218Q166-K216 HydrophobicContact CB-CB 4.45Å; Q166-K216 HydrophobicContact CB-CD 3.93Å; Q166-K216 HydrophobicContact CB-CG 4.07Å; Q166-K216 PolarHBondContact O-N 2.76Å; V168-K216 HydrophobicContact CG1-CB 4.28Å; V168-K216 HydrophobicContact CG1-CD 4.39Å; V168-K216 HydrophobicContact CG1-CG 3.31Å; E201-K216 WeakPolarHBondContact OE1-CE 3.34Å; E201-K216 IonicContact OE1-NZ 3.42Å; E201-K216 PolarHBondContact OE1-NZ 3.12Å; K216-F218 PolarHBondContact O-N 3.11Å
217A92.4Very high91Very high52 Ų5274.1 Ų74.143%0.4338%0.38SS..  trans-57.5132168.500000110.2T193 Q195 L196T193-A217 VanDerWaalsContact O-CA 3.29Å; T193-A217 WeakPolarHBondContact O-CA 3.04Å; Q195-A217 PolarHBondContact O-N 3.19Å; L196-A217 HydrophobicContact CD2-CB 3.86Å
218F91.1Very high91.4Very high54 Ų5472.1 Ų72.124%0.23738%0.377CS..  trans-138.4158.4175.470.2-85.7000109.5L165 I192 K216 V220L165-F218 HydrophobicContact CD1-CD1 3.7Å; L165-F218 HydrophobicContact CD1-CD2 4.43Å; L165-F218 HydrophobicContact CD1-CE1 3.61Å; L165-F218 HydrophobicContact CD1-CE2 4.35Å; L165-F218 HydrophobicContact CD1-CG 4.13Å; L165-F218 HydrophobicContact CD1-CZ 3.96Å; I192-F218 HydrophobicContact CG2-CE1 4.08Å; I192-F218 HydrophobicContact CG2-CZ 4.08Å; K216-F218 PolarHBondContact O-N 3.11Å; F218-V220 HydrophobicContact CD2-CG2 4.3Å; F218-V220 HydrophobicContact CE2-CG2 4Å
219I89.8Confident91.8Very high149 Ų14977 Ų7776%0.76440%0.399SS*.  trans-129.3130.3178-62175.2000106.5
220V90.3Very high92.2Very high88 Ų8879.2 Ų79.253%0.53341%0.407SS..  trans-83.2120.8171.6-178.30000107.4F218 D224 I225F218-V220 HydrophobicContact CD2-CG2 4.3Å; F218-V220 HydrophobicContact CE2-CG2 4Å; V220-D224 HydrophobicContact CG1-CB 4.2Å; V220-I225 HydrophobicContact CG1-CD1 4.39Å; V220-I225 HydrophobicContact CG1-CG1 3.87Å
221T92.6Very high92.7Very high65 Ų6579.3 Ų79.340%0.39940%0.404SS..  trans-93.7160.6178.768.50000111.3E223 D224 I225T221-E223 PolarHBondContact O-N 3.43Å; T221-D224 WeakPolarHBondContact CB-OD2 3.02Å; T221-D224 PolarHBondContact N-OD2 2.86Å; T221-D224 WeakPolarHBondContact O-CB 3.42Å; T221-D224 PolarHBondContact O-N 2.88Å; T221-D224 PolarHBondContact OG1-N 3.26Å; T221-D224 PolarHBondContact OG1-OD2 3.04Å; T221-I225 PolarHBondContact O-N 3.26Å; T221-I225 VanDerWaalsContact O-N 3.13Å
222D95.8Very high93.2Very high139 Ų13977 Ų7774%0.74339%0.389SS*.Hα-helixtrans-58.5-31.1175.1-64.4-31.8000112.1I225 R226D222-I225 PolarHBondContact O-N 3.17Å; D222-R226 WeakPolarHBondContact O-CB 3.42Å; D222-R226 PolarHBondContact O-N 3.25Å
223E93.9Very high93.5Very high78 Ų7883.5 Ų83.536%0.36441%0.414SS..Hα-helixtrans-69.8-34.2175.7-178.757.6-16400112.3T221 I225 R226 K227T221-E223 PolarHBondContact O-N 3.43Å; E223-I225 VanDerWaalsContact C-N 3.35Å; E223-R226 IonicContact OE1-CZ 3.61Å; E223-R226 IonicContact OE1-NE 2.91Å; E223-R226 IonicContact OE1-NH2 3.71Å; E223-R226 PolarHBondContact OE1-NH2 3.07Å; E223-R226 IonicContact OE2-CZ 3.84Å; E223-R226 IonicContact OE2-NE 3.05Å; E223-R226 PolarHBondContact OE2-NE 2.72Å; E223-R226 IonicContact OE2-NH2 2.74Å; E223-R226 PolarHBondContact OE2-NH2 2.82Å; E223-K227 HydrophobicContact CG-CD 4.46Å; E223-K227 WeakPolarHBondContact O-CB 3.35Å; E223-K227 VanDerWaalsContact O-CG 3.32Å; E223-K227 WeakPolarHBondContact O-CG 3.45Å; E223-K227 PolarHBondContact O-N 3.1Å; E223-K227 WeakPolarHBondContact OE1-CE 3.43Å; E223-K227 IonicContact OE1-NZ 3.57Å
224D91.3Very high93.9Very high72 Ų7285.2 Ų85.239%0.38543%0.426SS..Hα-helixtrans-66.7-40.3173.7-59-49.4000110.8V220 T221 Q228V220-D224 HydrophobicContact CG1-CB 4.2Å; T221-D224 WeakPolarHBondContact CB-OD2 3.02Å; T221-D224 PolarHBondContact N-OD2 2.86Å; T221-D224 WeakPolarHBondContact O-CB 3.42Å; T221-D224 PolarHBondContact O-N 2.88Å; T221-D224 PolarHBondContact OG1-N 3.26Å; T221-D224 PolarHBondContact OG1-OD2 3.04Å; D224-Q228 WeakPolarHBondContact O-CB 3.21Å; D224-Q228 PolarHBondContact O-N 3.41Å
225I94.3Very high94.3Very high75 Ų7588.2 Ų88.239%0.38545%0.445SS..Hα-helixtrans-62.2-51.5175.7-62.1171.9000109.7V220 T221 D222 E223 K227 Q228 E229V220-I225 HydrophobicContact CG1-CD1 4.39Å; V220-I225 HydrophobicContact CG1-CG1 3.87Å; T221-I225 PolarHBondContact O-N 3.26Å; T221-I225 VanDerWaalsContact O-N 3.13Å; D222-I225 PolarHBondContact O-N 3.17Å; E223-I225 VanDerWaalsContact C-N 3.35Å; I225-K227 VanDerWaalsContact C-N 3.34Å; I225-K227 PolarHBondContact O-N 3.36Å; I225-Q228 PolarHBondContact O-N 3.26Å; I225-E229 HydrophobicContact CG2-CG 4.31Å; I225-E229 WeakPolarHBondContact O-CG 3.2Å; I225-E229 PolarHBondContact O-N 2.85Å
226R97Very high94.6Very high115 Ų11596.9 Ų96.943%0.43448%0.478SS..Hα-helixtrans-57.7-44.4-179.4-166.9-169.168.470.61.8112.1D222 E223 Q228 E229 E230D222-R226 WeakPolarHBondContact O-CB 3.42Å; D222-R226 PolarHBondContact O-N 3.25Å; E223-R226 IonicContact OE1-CZ 3.61Å; E223-R226 IonicContact OE1-NE 2.91Å; E223-R226 IonicContact OE1-NH2 3.71Å; E223-R226 PolarHBondContact OE1-NH2 3.07Å; E223-R226 IonicContact OE2-CZ 3.84Å; E223-R226 IonicContact OE2-NE 3.05Å; E223-R226 PolarHBondContact OE2-NE 2.72Å; E223-R226 IonicContact OE2-NH2 2.74Å; E223-R226 PolarHBondContact OE2-NH2 2.82Å; R226-Q228 VanDerWaalsContact C-N 3.34Å; R226-Q228 PolarHBondContact O-N 2.96Å; R226-E229 PolarHBondContact O-N 3Å; R226-E230 IonicContact NH1-OE2 3.63Å; R226-E230 PolarHBondContact NH1-OE2 3.04Å; R226-E230 WeakPolarHBondContact O-CB 3.44Å; R226-E230 PolarHBondContact O-N 3.21Å
227K94.1Very high94.9Very high113 Ų11398.3 Ų98.349%0.49148%0.484SS..Hα-helixtrans-61.5-41.6175.7-77.9173179160.60112.2E223 I225 L231E223-K227 HydrophobicContact CG-CD 4.46Å; E223-K227 WeakPolarHBondContact O-CB 3.35Å; E223-K227 VanDerWaalsContact O-CG 3.32Å; E223-K227 WeakPolarHBondContact O-CG 3.45Å; E223-K227 PolarHBondContact O-N 3.1Å; E223-K227 WeakPolarHBondContact OE1-CE 3.43Å; E223-K227 IonicContact OE1-NZ 3.57Å; I225-K227 VanDerWaalsContact C-N 3.34Å; I225-K227 PolarHBondContact O-N 3.36Å; K227-L231 WeakPolarHBondContact O-CB 3.34Å; K227-L231 PolarHBondContact O-N 3.29Å
228Q93.6Very high95.1Very high110 Ų110102.6 Ų102.651%0.51449%0.493SS..Hα-helixtrans-68.8-39.4179.2-173.661.521.900111.7D224 I225 R226 L231 V232D224-Q228 WeakPolarHBondContact O-CB 3.21Å; D224-Q228 PolarHBondContact O-N 3.41Å; I225-Q228 PolarHBondContact O-N 3.26Å; R226-Q228 VanDerWaalsContact C-N 3.34Å; R226-Q228 PolarHBondContact O-N 2.96Å; Q228-L231 PolarHBondContact O-N 3.23Å; Q228-V232 VanDerWaalsContact O-CG2 3.28Å; Q228-V232 WeakPolarHBondContact O-CG2 3.32Å; Q228-V232 PolarHBondContact O-N 3.37Å
229E96.9Very high95.4Very high126 Ų126105 Ų10559%0.58951%0.508SS*.Hα-helixtrans-62.3-45.5174.8-71.9178158.800111.7I225 R226 L231 V232 Y233I225-E229 HydrophobicContact CG2-CG 4.31Å; I225-E229 WeakPolarHBondContact O-CG 3.2Å; I225-E229 PolarHBondContact O-N 2.85Å; R226-E229 PolarHBondContact O-N 3Å; E229-L231 VanDerWaalsContact C-N 3.34Å; E229-L231 PolarHBondContact O-N 3.04Å; E229-V232 PolarHBondContact O-N 3.34Å; E229-Y233 WeakPolarHBondContact O-CB 3.4Å; E229-Y233 PolarHBondContact O-N 2.67Å
230E97.6Very high95.8Very high112 Ų112103.1 Ų103.152%0.52350%0.495SS..Hα-helixtrans-60.9-42.9176.2-172.8173.3-178.800111.6R226 Y233 S234R226-E230 IonicContact NH1-OE2 3.63Å; R226-E230 PolarHBondContact NH1-OE2 3.04Å; R226-E230 WeakPolarHBondContact O-CB 3.44Å; R226-E230 PolarHBondContact O-N 3.21Å; E230-Y233 PolarHBondContact O-N 2.9Å; E230-S234 WeakPolarHBondContact O-CB 3.27Å; E230-S234 PolarHBondContact O-N 3.24Å
231L95.5Very high96.1Very high89 Ų89104 Ų10447%0.46649%0.494SS..Hα-helixtrans-61.3-49.8174.9-179.163.9000111.4K227 Q228 E229 Y233 S234 V235K227-L231 WeakPolarHBondContact O-CB 3.34Å; K227-L231 PolarHBondContact O-N 3.29Å; Q228-L231 PolarHBondContact O-N 3.23Å; E229-L231 VanDerWaalsContact C-N 3.34Å; E229-L231 PolarHBondContact O-N 3.04Å; L231-Y233 VanDerWaalsContact C-N 3.31Å; L231-Y233 PolarHBondContact O-N 2.81Å; L231-S234 PolarHBondContact O-N 3.16Å; L231-S234 PolarHBondContact O-OG 3Å; L231-V235 HydrophobicContact CD1-CG2 4.2Å; L231-V235 HydrophobicContact CG-CG2 4.5Å; L231-V235 WeakPolarHBondContact O-CG2 3.29Å; L231-V235 PolarHBondContact O-N 2.78Å
232V96.9Very high96.3Very high55 Ų55103.5 Ų103.533%0.33350%0.497SS..Hα-helixtrans-59.7-43.3179168.90000111.1Q228 E229 V235 R236Q228-V232 VanDerWaalsContact O-CG2 3.28Å; Q228-V232 WeakPolarHBondContact O-CG2 3.32Å; Q228-V232 PolarHBondContact O-N 3.37Å; E229-V232 PolarHBondContact O-N 3.34Å; V232-V235 PolarHBondContact O-N 3.4Å; V232-R236 HydrophobicContact CG1-CG 4.38Å; V232-R236 WeakPolarHBondContact O-CB 3.46Å; V232-R236 VanDerWaalsContact O-CG 3.29Å; V232-R236 WeakPolarHBondContact O-CG 3.2Å; V232-R236 PolarHBondContact O-N 3.49Å
233Y98Very high96.4Very high166 Ų166101.8 Ų101.865%0.65149%0.487SS*.Hα-helixtrans-59.3-49.6175.6178.6-97.3000111.3E229 E230 L231 V235 R236 K237E229-Y233 WeakPolarHBondContact O-CB 3.4Å; E229-Y233 PolarHBondContact O-N 2.67Å; E230-Y233 PolarHBondContact O-N 2.9Å; L231-Y233 VanDerWaalsContact C-N 3.31Å; L231-Y233 PolarHBondContact O-N 2.81Å; Y233-V235 VanDerWaalsContact C-N 3.34Å; Y233-V235 PolarHBondContact O-N 3.24Å; Y233-R236 PolarHBondContact O-N 2.8Å; Y233-K237 PolarHBondContact O-N 3Å
234S98.2Very high96.5Very high43 Ų43103 Ų10330%0.30149%0.494SS..Hα-helixtrans-61.3-40.3-179.7770000112.8E230 L231 K238E230-S234 WeakPolarHBondContact O-CB 3.27Å; E230-S234 PolarHBondContact O-N 3.24Å; L231-S234 PolarHBondContact O-N 3.16Å; L231-S234 PolarHBondContact O-OG 3Å; S234-K238 WeakPolarHBondContact O-CG 3.31Å; S234-K238 PolarHBondContact O-N 2.95Å
235V97.4Very high96.6Very high83 Ų83102.3 Ų102.350%0.50350%0.498SS..Hα-helixtrans-70.8-41179.3172.80000111L231 V232 Y233 K237 K238 L239L231-V235 HydrophobicContact CD1-CG2 4.2Å; L231-V235 HydrophobicContact CG-CG2 4.5Å; L231-V235 WeakPolarHBondContact O-CG2 3.29Å; L231-V235 PolarHBondContact O-N 2.78Å; V232-V235 PolarHBondContact O-N 3.4Å; Y233-V235 VanDerWaalsContact C-N 3.34Å; Y233-V235 PolarHBondContact O-N 3.24Å; V235-K237 VanDerWaalsContact C-N 3.34Å; V235-K237 PolarHBondContact O-N 3.11Å; V235-K238 PolarHBondContact O-N 2.92Å; V235-L239 PolarHBondContact O-N 3.47Å
236R97.8Very high96.7Very high181 Ų181103 Ų10368%0.68350%0.503SS*.Hα-helixtrans-62-42.3175.3-76.5178.3-179.6-176.62.3111.8V232 Y233 L239 E240V232-R236 HydrophobicContact CG1-CG 4.38Å; V232-R236 WeakPolarHBondContact O-CB 3.46Å; V232-R236 VanDerWaalsContact O-CG 3.29Å; V232-R236 WeakPolarHBondContact O-CG 3.2Å; V232-R236 PolarHBondContact O-N 3.49Å; Y233-R236 PolarHBondContact O-N 2.8Å; R236-L239 PolarHBondContact O-N 3.03Å; R236-E240 PolarHBondContact O-N 2.95Å
237K97.9Very high96.5Very high100 Ų100103.7 Ų103.744%0.43551%0.512SS..Hα-helixtrans-62.1-45.4175.5-173.8179177.9-171.60111.9Y233 V235 L239 E240 E241Y233-K237 PolarHBondContact O-N 3Å; V235-K237 VanDerWaalsContact C-N 3.34Å; V235-K237 PolarHBondContact O-N 3.11Å; K237-L239 VanDerWaalsContact C-N 3.29Å; K237-L239 PolarHBondContact O-N 2.78Å; K237-E240 WeakPolarHBondContact O-CB 3.36Å; K237-E240 PolarHBondContact O-N 2.88Å; K237-E241 WeakPolarHBondContact CE-OE1 3.33Å; K237-E241 WeakPolarHBondContact O-CG 3.47Å; K237-E241 PolarHBondContact O-N 3.33Å
238K97.9Very high96.5Very high142 Ų142104.1 Ų104.162%0.61752%0.519SS*.Hα-helixtrans-61-38175.2-75178.3179.7-179.50112.7S234 V235 A242S234-K238 WeakPolarHBondContact O-CG 3.31Å; S234-K238 PolarHBondContact O-N 2.95Å; V235-K238 PolarHBondContact O-N 2.92Å; K238-A242 WeakPolarHBondContact O-CB 3.38Å; K238-A242 PolarHBondContact O-N 3.41Å
239L97.7Very high96.4Very high104 Ų104101.1 Ų101.155%0.54551%0.513SS..Hα-helixtrans-66.2-42.9175.5178.663.1000111.4V235 R236 K237 A242 L243V235-L239 PolarHBondContact O-N 3.47Å; R236-L239 PolarHBondContact O-N 3.03Å; K237-L239 VanDerWaalsContact C-N 3.29Å; K237-L239 PolarHBondContact O-N 2.78Å; L239-A242 PolarHBondContact O-N 3.37Å; L239-L243 HydrophobicContact CD1-CD1 4.26Å; L239-L243 HydrophobicContact CD1-CG 4.2Å; L239-L243 HydrophobicContact CG-CD1 4.06Å; L239-L243 HydrophobicContact CG-CG 4.42Å; L239-L243 WeakPolarHBondContact O-CB 3.4Å; L239-L243 VanDerWaalsContact O-CG 3.3Å; L239-L243 WeakPolarHBondContact O-CG 3.32Å; L239-L243 PolarHBondContact O-N 2.76Å
240E96.9Very high96Very high109 Ų109100.1 Ų100.151%0.50951%0.508SS..Hα-helixtrans-58-47.8174.9179.6-178.1-177.100111.5R236 K237 A242 L243 M244R236-E240 PolarHBondContact O-N 2.95Å; K237-E240 WeakPolarHBondContact O-CB 3.36Å; K237-E240 PolarHBondContact O-N 2.88Å; E240-A242 VanDerWaalsContact C-N 3.34Å; E240-A242 PolarHBondContact O-N 2.84Å; E240-L243 PolarHBondContact O-N 2.95Å; E240-M244 HydrophobicContact CG-CE 3.9Å; E240-M244 WeakPolarHBondContact O-CG 3.4Å; E240-M244 PolarHBondContact O-N 2.96Å; E240-M244 WeakPolarHBondContact OE1-CE 3.17Å
241E97.1Very high95.6Very high106 Ų10699.2 Ų99.250%0.49551%0.51SS..Hα-helixtrans-59.8-43176.5-71169.2-178.800111.8K237 M244 A245K237-E241 WeakPolarHBondContact CE-OE1 3.33Å; K237-E241 WeakPolarHBondContact O-CG 3.47Å; K237-E241 PolarHBondContact O-N 3.33Å; E241-M244 PolarHBondContact O-N 3.1Å; E241-A245 WeakPolarHBondContact O-CB 3.48Å; E241-A245 PolarHBondContact O-N 3.12Å
242A97.3Very high95.2Very high56 Ų56101.3 Ų101.346%0.46352%0.518SS..Hα-helixtrans-65.1-42.1177.400000112.5K238 L239 E240 A245 D246K238-A242 WeakPolarHBondContact O-CB 3.38Å; K238-A242 PolarHBondContact O-N 3.41Å; L239-A242 PolarHBondContact O-N 3.37Å; E240-A242 VanDerWaalsContact C-N 3.34Å; E240-A242 PolarHBondContact O-N 2.84Å; A242-A245 PolarHBondContact O-N 3.12Å; A242-D246 WeakPolarHBondContact O-CB 3.37Å; A242-D246 PolarHBondContact O-N 3.25Å
243L96.5Very high94.7Very high102 Ų102104.1 Ų104.153%0.53453%0.527SS..Hα-helixtrans-67.4-36.7177.3-70.4173.1000112.2L239 E240 M247L239-L243 HydrophobicContact CD1-CD1 4.26Å; L239-L243 HydrophobicContact CD1-CG 4.2Å; L239-L243 HydrophobicContact CG-CD1 4.06Å; L239-L243 HydrophobicContact CG-CG 4.42Å; L239-L243 WeakPolarHBondContact O-CB 3.4Å; L239-L243 VanDerWaalsContact O-CG 3.3Å; L239-L243 WeakPolarHBondContact O-CG 3.32Å; L239-L243 PolarHBondContact O-N 2.76Å; E240-L243 PolarHBondContact O-N 2.95Å; L243-M247 WeakPolarHBondContact O-CB 3.39Å; L243-M247 PolarHBondContact O-N 2.7Å
244M95.9Very high94Very high104 Ų10499.3 Ų99.351%0.51252%0.522SS..Hα-helixtrans-66-42.2172.9-73.9-171.5-173.900111.6E240 E241 M247 L248E240-M244 HydrophobicContact CG-CE 3.9Å; E240-M244 WeakPolarHBondContact O-CG 3.4Å; E240-M244 PolarHBondContact O-N 2.96Å; E240-M244 WeakPolarHBondContact OE1-CE 3.17Å; E241-M244 PolarHBondContact O-N 3.1Å; M244-M247 PolarHBondContact O-N 3.31Å; M244-L248 WeakPolarHBondContact O-CG 3.45Å; M244-L248 PolarHBondContact O-N 3.17Å
245A95Very high93.1Very high58 Ų5899.9 Ų99.948%0.47953%0.529SS..Hα-helixtrans-63.2-42.7177.200000112E241 A242 L248 A249E241-A245 WeakPolarHBondContact O-CB 3.48Å; E241-A245 PolarHBondContact O-N 3.12Å; A242-A245 PolarHBondContact O-N 3.12Å; A245-L248 PolarHBondContact O-N 3.08Å; A245-A249 WeakPolarHBondContact O-CB 3.29Å; A245-A249 PolarHBondContact O-N 2.84Å
246D94.7Very high91.9Very high90 Ų9098.8 Ų98.848%0.48153%0.526SS..Hα-helixtrans-61.4-44.4175.4-171.266.1000111.8A242 L248 A249 H250A242-D246 WeakPolarHBondContact O-CB 3.37Å; A242-D246 PolarHBondContact O-N 3.25Å; D246-L248 PolarHBondContact O-N 3.12Å; D246-A249 PolarHBondContact O-N 3.04Å; D246-H250 PolarHBondContact O-CD2 3.31Å; D246-H250 PolarHBondContact O-N 2.97Å; D246-H250 IonicContact OD1-NE2 3.86Å; D246-H250 IonicContact OD2-CD2 3.96Å; D246-H250 IonicContact OD2-NE2 3.48Å
247M94.3Very high90.2Very high129 Ų12997 Ų9764%0.63553%0.525SS*.Hα-helixtrans-60.5-44.4174.4-174.5-175.3-60.700112.2L243 M244 H250 V251L243-M247 WeakPolarHBondContact O-CB 3.39Å; L243-M247 PolarHBondContact O-N 2.7Å; M244-M247 PolarHBondContact O-N 3.31Å; M247-H250 PolarHBondContact O-N 3.19Å; M247-V251 WeakPolarHBondContact O-CG2 3.42Å; M247-V251 PolarHBondContact O-N 2.96Å; M247-V251 VanDerWaalsContact O-N 3.09Å
248L93.1Very high88.3Confident122 Ų12294.3 Ų94.364%0.63953%0.525SS*.Hα-helixtrans-66.4-38.4177.9-73.3171.9000112.1M244 A245 D246 V251 Q252M244-L248 WeakPolarHBondContact O-CG 3.45Å; M244-L248 PolarHBondContact O-N 3.17Å; A245-L248 PolarHBondContact O-N 3.08Å; D246-L248 PolarHBondContact O-N 3.12Å; L248-V251 PolarHBondContact O-N 3.39Å; L248-Q252 PolarHBondContact O-N 3.11Å
249A91.4Very high86.4Confident47 Ų4792.5 Ų92.539%0.38852%0.522SS..Hα-helixtrans-61.2-45.9175.700000111.3A245 D246 V251 Q252 E253A245-A249 WeakPolarHBondContact O-CB 3.29Å; A245-A249 PolarHBondContact O-N 2.84Å; D246-A249 PolarHBondContact O-N 3.04Å; A249-V251 VanDerWaalsContact C-N 3.34Å; A249-V251 PolarHBondContact O-N 2.53Å; A249-Q252 PolarHBondContact O-N 2.83Å; A249-Q252 VanDerWaalsContact O-N 3.17Å; A249-E253 WeakPolarHBondContact O-CG 3.21Å; A249-E253 PolarHBondContact O-N 2.81Å
250H89.4Confident84.3Confident104 Ų10492 Ų9248%0.48153%0.528SS..Hα-helixtrans-63.3-36.4175.8-77-47.1000113.6D246 M247 E253 A254D246-H250 PolarHBondContact O-CD2 3.31Å; D246-H250 PolarHBondContact O-N 2.97Å; D246-H250 IonicContact OD1-NE2 3.86Å; D246-H250 IonicContact OD2-CD2 3.96Å; D246-H250 IonicContact OD2-NE2 3.48Å; M247-H250 PolarHBondContact O-N 3.19Å; H250-E253 IonicContact ND1-OE2 2.92Å; H250-E253 PolarHBondContact ND1-OE2 2.75Å; H250-A254 WeakPolarHBondContact O-CB 3.48Å; H250-A254 PolarHBondContact O-N 2.84Å
251V89.6Confident82.2Confident93 Ų9393.9 Ų93.956%0.56454%0.54SS*.Hα-helixtrans-65.8-40.5173.9171.90000111M247 L248 A249 A254 A255M247-V251 WeakPolarHBondContact O-CG2 3.42Å; M247-V251 PolarHBondContact O-N 2.96Å; M247-V251 VanDerWaalsContact O-N 3.09Å; L248-V251 PolarHBondContact O-N 3.39Å; A249-V251 VanDerWaalsContact C-N 3.34Å; A249-V251 PolarHBondContact O-N 2.53Å; V251-A254 PolarHBondContact O-N 3.27Å; V251-A255 WeakPolarHBondContact O-CB 3.34Å; V251-A255 PolarHBondContact O-N 2.78Å
252Q85.3Confident80.1Confident134 Ų13494.9 Ų94.963%0.62655%0.549SS*.Hα-helixtrans-66.6-41.7177.9-174.862.937.100112.3L248 A249 A255 S256L248-Q252 PolarHBondContact O-N 3.11Å; A249-Q252 PolarHBondContact O-N 2.83Å; A249-Q252 VanDerWaalsContact O-N 3.17Å; Q252-A255 PolarHBondContact O-N 3.26Å; Q252-S256 PolarHBondContact O-N 2.88Å
253E86.3Confident77.8Confident113 Ų113100.6 Ų100.653%0.52857%0.566SS.*Hα-helixtrans-61.6-46.4174.5-74.2175.8169.200111.3A249 H250 A255 S256 E257A249-E253 WeakPolarHBondContact O-CG 3.21Å; A249-E253 PolarHBondContact O-N 2.81Å; H250-E253 IonicContact ND1-OE2 2.92Å; H250-E253 PolarHBondContact ND1-OE2 2.75Å; E253-A255 VanDerWaalsContact C-N 3.29Å; E253-A255 PolarHBondContact O-N 3.11Å; E253-S256 PolarHBondContact O-N 2.52Å; E253-S256 PolarHBondContact O-OG 2.72Å; E253-E257 PolarHBondContact O-N 3.14Å
254A83.8Confident75.6Confident65 Ų6599.2 Ų99.254%0.53758%0.577SS.*Hα-helixtrans-62.7-35.4176.700000112.6H250 V251 G258H250-A254 WeakPolarHBondContact O-CB 3.48Å; H250-A254 PolarHBondContact O-N 2.84Å; V251-A254 PolarHBondContact O-N 3.27Å; A254-G258 PolarHBondContact O-N 2.86Å
255A80.4Confident73.4Confident56 Ų56101.1 Ų101.146%0.46359%0.589SS.*Hα-helixtrans-70.5-40.2175.800000112.3V251 Q252 E253 G258 D259V251-A255 WeakPolarHBondContact O-CB 3.34Å; V251-A255 PolarHBondContact O-N 2.78Å; Q252-A255 PolarHBondContact O-N 3.26Å; E253-A255 VanDerWaalsContact C-N 3.29Å; E253-A255 PolarHBondContact O-N 3.11Å; A255-G258 PolarHBondContact O-N 3.46Å; A255-D259 PolarHBondContact O-N 2.89Å
256S72.2Confident71.4Confident60 Ų60105.9 Ų105.942%0.4261%0.606SS.*Hα-helixtrans-71.8-32.5178.877.20000113.2Q252 E253 G258 S260Q252-S256 PolarHBondContact O-N 2.88Å; E253-S256 PolarHBondContact O-N 2.52Å; E253-S256 PolarHBondContact O-OG 2.72Å; S256-G258 VanDerWaalsContact C-N 3.28Å; S256-G258 PolarHBondContact O-N 3.09Å; S256-S260 PolarHBondContact O-N 2.88Å; S256-S260 PolarHBondContact O-OG 2.91Å
257E61.2Low69.5Low144 Ų144109.8 Ų109.867%0.67363%0.627SS**Hα-helixtrans-66.6-31171.9-74.7-167.2163.500112.1E253E253-E257 PolarHBondContact O-N 3.14Å
258G59.3Low67.5Low42 Ų42112.4 Ų112.443%0.43364%0.64SS.*Hα-helixtrans-72.3-36.3175.600000114.3A254 A255 S256A254-G258 PolarHBondContact O-N 2.86Å; A255-G258 PolarHBondContact O-N 3.46Å; S256-G258 VanDerWaalsContact C-N 3.28Å; S256-G258 PolarHBondContact O-N 3.09Å
259D56.2Low65.5Low105 Ų105116 Ų11656%0.56165%0.653SS**Hα-helixtrans-77.8-32.1-178.3-137.813000112.3A255 L261 N262A255-D259 PolarHBondContact O-N 2.89Å; D259-L261 PolarHBondContact O-N 3.46Å; D259-L261 VanDerWaalsContact O-N 3.12Å; D259-N262 PolarHBondContact O-N 2.99Å
260S54.7Low63.4Low94 Ų94120.4 Ų120.466%0.65768%0.676SS**THydrogen-bonded Turntrans-61.7-19.9175.4-550000113.8S256S256-S260 PolarHBondContact O-N 2.88Å; S256-S260 PolarHBondContact O-OG 2.91Å
261L52.8Low61.2Low148 Ų148126.1 Ų126.178%0.77572%0.718SS**THydrogen-bonded Turntrans-90.9-12178.1-70.5168.6000113.2D259D259-L261 PolarHBondContact O-N 3.46Å; D259-L261 VanDerWaalsContact O-N 3.12Å
262N52.4Low59.8Low127 Ų127127.8 Ų127.868%0.67973%0.725SS**THydrogen-bonded Turntrans-102.3-21.8-174.8-114.71.2000113.9D259 G264D259-N262 PolarHBondContact O-N 2.99Å; N262-G264 PolarHBondContact O-N 2.94Å
263E49.8Very low58.4Low176 Ų176127.5 Ų127.582%0.82273%0.73SS**THydrogen-bonded Turntrans-77.50.6178.3-71.2-165150.100114.4
264G49.6Very low56.9Low73 Ų73128.3 Ų128.375%0.75374%0.742SS**THydrogen-bonded Turntrans-92.44.6-174.600000117.2N262N262-G264 PolarHBondContact O-N 2.94Å
265N50.7Low55.3Low143 Ų143132 Ų13277%0.76575%0.754SS**SBendtrans-1289.4-163.5-147.951.4000117.7
266D52.8Low53.7Low159 Ų159136.8 Ų136.885%0.8577%0.772SS**  trans-11218.6-174-85-10.2000115.7
267D53.3Low52.5Low171 Ų171141.9 Ų141.991%0.91480%0.795SS**  trans-120.258.7175.5-88.7-29.1000112.7
268M53.8Low51.9Low185 Ų185141.7 Ų141.791%0.91180%0.804SS**  trans-158.973.2157.9-153170.9-148.900114.2
269E49.6Very low51.3Low197 Ų197149.4 Ų149.492%0.92183%0.833SS**  trans-151.580.9153.8-125.4177.7-159.600112.1
270T48.7Very low50.9Low139 Ų139153.1 Ų153.185%0.85386%0.855SS**  trans-143.8105.4151.333.60000108.4
271V42.6Very low50.6Low225 Ų225158.5 Ų158.5100%1.36487%0.873SS**  -165.50129.7175.70000107.8

Retrieved 271 of 271 residues in 348.9 ms (Link to these results)

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