A0A096MTN4_PAPAN Loading...

U8 snoRNA-decapping enzyme

AlphaFold DB (A0A2K5NGN0), UniProt , Accession A0A096MTN4, Species PAPAN (Papio anubis, Olive baboon), Gene NUDT16, Length 195 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M37.8Very low79.3Confident223 Ų22390.1 Ų90.1100%1.09950%0.502SS*.  0131.90-69.1-126.2-83.300109G3M1-G3 PolarHBondContact O-N 2.77Å
2A44.9Very low80.6Confident76 Ų7682.6 Ų82.663%0.62846%0.46SS*.  trans-66.698.1176.800000108.6S102A2-S102 WeakPolarHBondContact CB-OG 3.37Å; A2-S102 PolarHBondContact O-OG 3.19Å
3G62.9Low81.7Confident62 Ų6282.8 Ų82.864%0.63946%0.459SS*.PPolyproline II helixtrans-58.9149.2-171.900000112.4M1 R5M1-G3 PolarHBondContact O-N 2.77Å; G3-R5 PolarHBondContact O-N 3.37Å
4A73.6Confident82.7Confident38 Ų3882.9 Ų82.931%0.31448%0.476SS..PPolyproline II helixtrans-62.8129171.400000109.3H99 A100 S166A4-H99 HydrophobicContact CB-CB 4.14Å; A4-A100 CarbonylContact C-O 3.59Å; A4-A100 WeakPolarHBondContact CA-O 3.39Å; A4-S166 WeakPolarHBondContact CB-OG 3.34Å
5R86.5Confident83.4Confident147 Ų14780 Ų8056%0.55546%0.458SS*.EExtended strand (participates in β ladder)trans-80.9123.7178.4-175.3177.475.8138.67108.9G3 E11 H99 A100G3-R5 PolarHBondContact O-N 3.37Å; R5-E11 IonicContact CZ-OE1 3.42Å; R5-E11 IonicContact NH1-OE1 3.46Å; R5-E11 PolarHBondContact NH1-OE1 2.87Å; R5-E11 IonicContact NH2-OE1 2.74Å; R5-E11 PolarHBondContact NH2-OE1 2.96Å; R5-H99 WeakPolarHBondContact O-CA 3.18Å; R5-A100 PolarHBondContact N-O 2.99Å; R5-A100 PolarHBondContact O-N 3.27Å
6R89.8Confident83.8Confident132 Ų13277.9 Ų77.950%0.49846%0.459SS..EExtended strand (participates in β ladder)trans-67.1137.1170-171.2170.6176.9159.5-0.3109.9S98R6-S98 CarbonylContact C-O 3.55Å; R6-S98 WeakPolarHBondContact CA-O 3.45Å
7L92.7Very high84Confident5 Ų581.3 Ų81.33%0.02649%0.488CS..EExtended strand (participates in β ladder)trans-121.4142.4-178.7-70.3156.3000109.3E11 A12 L15 S98 A100 V107L7-E11 HydrophobicContact CD2-CB 4.4Å; L7-E11 HydrophobicContact CD2-CG 3.84Å; L7-E11 WeakPolarHBondContact CD2-OE1 3.49Å; L7-E11 WeakPolarHBondContact CD2-OE2 3.49Å; L7-A12 HydrophobicContact CB-CB 4.18Å; L7-A12 HydrophobicContact CD1-CB 4.29Å; L7-L15 HydrophobicContact CD1-CD1 4.41Å; L7-S98 PolarHBondContact N-O 2.85Å; L7-A100 HydrophobicContact CD1-CB 3.49Å; L7-A100 VanDerWaalsContact CD1-CB 3.49Å; L7-A100 HydrophobicContact CG-CB 4.46Å; L7-V107 HydrophobicContact CD1-CG2 3.79Å
8E95.6Very high84.4Confident143 Ų14379.2 Ų79.267%0.66849%0.486SS*.  trans-66.9148.2162.2-69.8-59.515600109.8G10 E11 A12E8-G10 VanDerWaalsContact C-N 3.28Å; E8-G10 PolarHBondContact O-N 3.14Å; E8-E11 HydrophobicContact CB-CB 4.39Å; E8-E11 WeakPolarHBondContact O-CB 3.44Å; E8-E11 PolarHBondContact O-N 3.15Å; E8-A12 PolarHBondContact O-N 3.09Å
9L96Very high84.9Confident27 Ų2778.8 Ų78.814%0.14148%0.475CS..Hα-helixtrans-59.4-41.3-176.1-18058.4000111.8E11 A12 L13 L69 Y95L9-E11 VanDerWaalsContact C-N 3.33Å; L9-E11 PolarHBondContact O-N 2.97Å; L9-A12 PolarHBondContact O-N 3.38Å; L9-L13 HydrophobicContact CD1-CD1 4.03Å; L9-L13 HydrophobicContact CD1-CG 4.01Å; L9-L13 HydrophobicContact CG-CD1 3.95Å; L9-L13 HydrophobicContact CG-CG 4.35Å; L9-L13 WeakPolarHBondContact O-CB 3.33Å; L9-L13 VanDerWaalsContact O-CG 3.28Å; L9-L13 WeakPolarHBondContact O-CG 3.26Å; L9-L13 PolarHBondContact O-N 3.17Å; L9-L69 HydrophobicContact CD1-CD1 4.1Å; L9-Y95 HydrophobicContact CB-CE1 4Å; L9-Y95 HydrophobicContact CD1-CD2 4.46Å; L9-Y95 HydrophobicContact CD1-CE2 3.88Å; L9-Y95 HydrophobicContact CD2-CD1 4.34Å; L9-Y95 HydrophobicContact CD2-CE1 4.29Å; L9-Y95 HydrophobicContact CD2-CG 4.48Å
10G96.2Very high85.4Confident54 Ų5482.1 Ų82.156%0.55748%0.478SS*.Hα-helixtrans-62.8-37.5176.500000113.1E8 A14E8-G10 VanDerWaalsContact C-N 3.28Å; E8-G10 PolarHBondContact O-N 3.14Å; G10-A14 WeakPolarHBondContact O-CB 3.42Å; G10-A14 PolarHBondContact O-N 3.11Å; G10-A14 VanDerWaalsContact O-N 3.13Å
11E96.1Very high86Confident84 Ų8479.8 Ų79.839%0.39346%0.463SS..Hα-helixtrans-67-44.5175-172.2-172.4171.500110.7R5 L7 E8 L9 L13 A14 L15R5-E11 IonicContact CZ-OE1 3.42Å; R5-E11 IonicContact NH1-OE1 3.46Å; R5-E11 PolarHBondContact NH1-OE1 2.87Å; R5-E11 IonicContact NH2-OE1 2.74Å; R5-E11 PolarHBondContact NH2-OE1 2.96Å; L7-E11 HydrophobicContact CD2-CB 4.4Å; L7-E11 HydrophobicContact CD2-CG 3.84Å; L7-E11 WeakPolarHBondContact CD2-OE1 3.49Å; L7-E11 WeakPolarHBondContact CD2-OE2 3.49Å; E8-E11 HydrophobicContact CB-CB 4.39Å; E8-E11 WeakPolarHBondContact O-CB 3.44Å; E8-E11 PolarHBondContact O-N 3.15Å; L9-E11 VanDerWaalsContact C-N 3.33Å; L9-E11 PolarHBondContact O-N 2.97Å; E11-L13 PolarHBondContact O-N 3.21Å; E11-A14 PolarHBondContact O-N 3.17Å; E11-L15 PolarHBondContact O-N 2.94Å
12A95.1Very high88.8Confident0 Ų069.4 Ų69.40%041%0.413CS..Hα-helixtrans-62-42.5178.500000112.2L7 E8 L9 A14 L15 H21 V107L7-A12 HydrophobicContact CB-CB 4.18Å; L7-A12 HydrophobicContact CD1-CB 4.29Å; E8-A12 PolarHBondContact O-N 3.09Å; L9-A12 PolarHBondContact O-N 3.38Å; A12-A14 VanDerWaalsContact C-N 3.27Å; A12-A14 PolarHBondContact O-N 2.84Å; A12-L15 VanDerWaalsContact O-CB 3.31Å; A12-L15 WeakPolarHBondContact O-CB 3.23Å; A12-L15 WeakPolarHBondContact O-CD1 3.44Å; A12-L15 VanDerWaalsContact O-CG 3.24Å; A12-L15 WeakPolarHBondContact O-CG 3.43Å; A12-L15 PolarHBondContact O-N 3.04Å; A12-H21 PolarHBondContact O-CE1 3.01Å; A12-V107 HydrophobicContact CB-CG2 4.05Å
13L94.7Very high91.3Very high86 Ų8665.8 Ų65.845%0.4538%0.383SS..Hα-helixtrans-71.5-20.9177.9-67.6175.7000113.4L9 E11 L15 L69L9-L13 HydrophobicContact CD1-CD1 4.03Å; L9-L13 HydrophobicContact CD1-CG 4.01Å; L9-L13 HydrophobicContact CG-CD1 3.95Å; L9-L13 HydrophobicContact CG-CG 4.35Å; L9-L13 WeakPolarHBondContact O-CB 3.33Å; L9-L13 VanDerWaalsContact O-CG 3.28Å; L9-L13 WeakPolarHBondContact O-CG 3.26Å; L9-L13 PolarHBondContact O-N 3.17Å; E11-L13 PolarHBondContact O-N 3.21Å; L13-L15 VanDerWaalsContact C-N 3.3Å; L13-L69 HydrophobicContact CD2-CD1 3.85Å; L13-L69 HydrophobicContact CD2-CG 4.19Å
14A95.6Very high93Very high84 Ų8464.6 Ų64.669%0.69436%0.36SS*.THydrogen-bonded Turntrans-84.7-1.7175.600000113.3G10 E11 A12G10-A14 WeakPolarHBondContact O-CB 3.42Å; G10-A14 PolarHBondContact O-N 3.11Å; G10-A14 VanDerWaalsContact O-N 3.13Å; E11-A14 PolarHBondContact O-N 3.17Å; A12-A14 VanDerWaalsContact C-N 3.27Å; A12-A14 PolarHBondContact O-N 2.84Å
15L92.9Very high94.2Very high39 Ų3962.8 Ų62.820%0.20435%0.345CS..SBendtrans-62.9140.1175-66.7172.2000110.4L7 E11 A12 L13 W19 V107L7-L15 HydrophobicContact CD1-CD1 4.41Å; E11-L15 PolarHBondContact O-N 2.94Å; A12-L15 VanDerWaalsContact O-CB 3.31Å; A12-L15 WeakPolarHBondContact O-CB 3.23Å; A12-L15 WeakPolarHBondContact O-CD1 3.44Å; A12-L15 VanDerWaalsContact O-CG 3.24Å; A12-L15 WeakPolarHBondContact O-CG 3.43Å; A12-L15 PolarHBondContact O-N 3.04Å; L13-L15 VanDerWaalsContact C-N 3.3Å; L15-W19 HydrophobicContact CB-CB 3.98Å; L15-W19 HydrophobicContact CB-CD2 4.31Å; L15-W19 HydrophobicContact CB-CG 3.79Å; L15-W19 HydrophobicContact CD1-CB 4.48Å; L15-W19 HydrophobicContact CD1-CD2 3.82Å; L15-W19 HydrophobicContact CD1-CE3 3.82Å; L15-W19 HydrophobicContact CD1-CG 4.13Å; L15-W19 HydrophobicContact CD1-CZ3 4.34Å; L15-W19 HydrophobicContact CD2-CD2 4.28Å; L15-W19 HydrophobicContact CD2-CZ2 4.35Å; L15-W19 HydrophobicContact CG-CD2 4.37Å; L15-W19 HydrophobicContact CG-CG 4.37Å; L15-V107 HydrophobicContact CD1-CB 4.21Å; L15-V107 HydrophobicContact CD1-CG1 4.19Å
16G89.8Confident94.8Very high47 Ų4755.8 Ų55.849%0.48532%0.319SS..  trans-66.7163.1-177.400000113.3G18 W19G16-G18 PolarHBondContact O-N 2.91Å; G16-W19 WeakPolarHBondContact O-CB 3.49Å; G16-W19 PolarHBondContact O-N 3.45Å
17S87.7Confident95.2Very high135 Ų13549.5 Ų49.594%0.94430%0.295SS*.THydrogen-bonded Turntrans-56.5-12.4-175.157.70000116.6W19S17-W19 PolarHBondContact O-N 3.13Å
18G91.3Very high95.5Very high44 Ų4450.1 Ų50.145%0.45430%0.297SS..THydrogen-bonded Turntrans-79.1-0.8171.300000114.5G16 R105G16-G18 PolarHBondContact O-N 2.91Å; G18-R105 WeakPolarHBondContact O-CB 3.4Å; G18-R105 WeakPolarHBondContact O-CD 3.41Å
19W94.6Very high95.7Very high72 Ų7243.3 Ų43.327%0.27327%0.265SS..  trans-98.2136173.5-73.781.1000110.9L15 G16 S17 A100 R105L15-W19 HydrophobicContact CB-CB 3.98Å; L15-W19 HydrophobicContact CB-CD2 4.31Å; L15-W19 HydrophobicContact CB-CG 3.79Å; L15-W19 HydrophobicContact CD1-CB 4.48Å; L15-W19 HydrophobicContact CD1-CD2 3.82Å; L15-W19 HydrophobicContact CD1-CE3 3.82Å; L15-W19 HydrophobicContact CD1-CG 4.13Å; L15-W19 HydrophobicContact CD1-CZ3 4.34Å; L15-W19 HydrophobicContact CD2-CD2 4.28Å; L15-W19 HydrophobicContact CD2-CZ2 4.35Å; L15-W19 HydrophobicContact CG-CD2 4.37Å; L15-W19 HydrophobicContact CG-CG 4.37Å; G16-W19 WeakPolarHBondContact O-CB 3.49Å; G16-W19 PolarHBondContact O-N 3.45Å; S17-W19 PolarHBondContact O-N 3.13Å; W19-A100 HydrophobicContact CH2-CB 4.1Å; W19-A100 HydrophobicContact CZ3-CB 3.79Å; W19-R105 WeakPolarHBondContact CA-O 3.47Å; W19-R105 HydrophobicContact CD2-CB 3.78Å; W19-R105 HydrophobicContact CD2-CG 4.33Å; W19-R105 VanDerWaalsContact CE3-C 3.44Å; W19-R105 HydrophobicContact CE3-CB 3.98Å; W19-R105 HydrophobicContact CG-CB 4.08Å; W19-R105 HydrophobicContact CZ2-CG 4.37Å; W19-R105 HydrophobicContact CZ3-CB 4.45Å
20R95.3Very high95.8Very high143 Ų14344.2 Ų44.254%0.5427%0.273SS..EExtended strand (participates in β ladder)trans-99.5144173-64.1176.265.3-164.80.4109.6F61 R105 V106 V107R20-F61 HydrophobicContact CB-CD1 4.03Å; R20-F61 HydrophobicContact CB-CE1 3.9Å; R20-R105 PolarHBondContact N-O 3.36Å; R20-V106 HydrophobicContact CB-CG2 4.34Å; R20-V106 CarbonylContact O-C 3.32Å; R20-V106 VanDerWaalsContact O-CA 3.29Å; R20-V106 WeakPolarHBondContact O-CA 3.47Å; R20-V107 PolarHBondContact O-N 3.22Å
21H96.8Very high95.9Very high35 Ų3542.4 Ų42.416%0.16225%0.251CS..EExtended strand (participates in β ladder)trans-107.7127.5179.5-65.6-105.8000108.7A12 F61 V62 L69 V107 H109A12-H21 PolarHBondContact O-CE1 3.01Å; H21-F61 WeakPolarHBondContact O-CA 3.21Å; H21-V62 HydrophobicContact CB-CB 4.26Å; H21-V62 HydrophobicContact CB-CG2 4.26Å; H21-V62 PolarHBondContact O-N 2.95Å; H21-L69 HydrophobicContact CB-CD2 3.89Å; H21-V107 HydrophobicContact CB-CG1 4.31Å; H21-V107 VanDerWaalsContact CE1-CG1 3.48Å; H21-V107 WeakPolarHBondContact CE1-CG1 3.31Å; H21-V107 WeakPolarHBondContact ND1-CG1 3.27Å; H21-H109 AromaticContact CE1-NE2 3.84Å; H21-H109 AromaticContact CG-NE2 3.68Å; H21-H109 AromaticContact ND1-CD2 3.88Å; H21-H109 AromaticContact ND1-CE1 3.71Å; H21-H109 AromaticContact ND1-NE2 2.83Å; H21-H109 PolarHBondContact ND1-NE2 3.11Å
22A96.5Very high95.9Very high5 Ų543.9 Ų43.94%0.04127%0.267CS..EExtended strand (participates in β ladder)trans-114.7137.7170.500000108.7G60 F61 V106 V107 A108 H109A22-G60 CarbonylContact C-O 3.58Å; A22-G60 VanDerWaalsContact CA-O 3.3Å; A22-G60 WeakPolarHBondContact CA-O 3.12Å; A22-F61 HydrophobicContact CB-CD1 4.03Å; A22-F61 HydrophobicContact CB-CE1 4.11Å; A22-V106 HydrophobicContact CB-CG1 4.29Å; A22-V107 PolarHBondContact N-O 3.43Å; A22-A108 CarbonylContact O-C 3.56Å; A22-A108 WeakPolarHBondContact O-CA 3.3Å; A22-H109 PolarHBondContact O-CD2 3.45Å; A22-H109 PolarHBondContact O-N 3.38Å
23C98.3Very high96Very high0 Ų045 Ų450%028%0.279CS..EExtended strand (participates in β ladder)trans-120.4131.7178.5-67.30000109.1G59 G60 V62 L73 H109 Y111C23-G59 CarbonylContact O-C 3.5Å; C23-G59 VanDerWaalsContact O-C 3.32Å; C23-G59 VanDerWaalsContact O-CA 3.31Å; C23-G59 WeakPolarHBondContact O-CA 3.36Å; C23-G60 PolarHBondContact N-O 2.86Å; C23-G60 PolarHBondContact O-N 3.3Å; C23-G60 VanDerWaalsContact O-N 3.09Å; C23-V62 HydrophobicContact CB-CG2 4.37Å; C23-V62 WeakPolarHBondContact SG-CG2 3.26Å; C23-L73 HydrophobicContact CB-CB 3.71Å; C23-L73 HydrophobicContact CB-CD1 3.87Å; C23-L73 HydrophobicContact CB-CD2 4.24Å; C23-L73 HydrophobicContact CB-CG 4.14Å; C23-L73 WeakPolarHBondContact O-CD1 3.43Å; C23-H109 WeakPolarHBondContact CA-O 3.36Å; C23-Y111 HydrophobicContact CB-CE2 4.36Å
24H98.4Very high96.2Very high36 Ų3646 Ų4617%0.16728%0.283CS..EExtended strand (participates in β ladder)trans-131.1150.6174.8-52.9-77.3000111.3F57 P58 G59 H109 F110 Y111H24-F57 HydrophobicContact CB-CB 3.85Å; H24-F57 PolarHBondContact ND1-O 3.3Å; H24-P58 CarbonylContact C-O 3.51Å; H24-P58 VanDerWaalsContact CA-O 3.3Å; H24-P58 WeakPolarHBondContact CA-O 3.12Å; H24-G59 PolarHBondContact CE1-O 3.34Å; H24-G59 PolarHBondContact ND1-O 2.84Å; H24-G59 VanDerWaalsContact ND1-O 3.11Å; H24-H109 PolarHBondContact N-O 2.92Å; H24-F110 HydrophobicContact CB-CD2 4.33Å; H24-Y111 PolarHBondContact O-N 3.11Å
25A98.7Very high96.2Very high0 Ų044.1 Ų44.10%026%0.261CS..EExtended strand (participates in β ladder)trans-123.8128.4-177.800000112.9L27 P58 L73 L77 V90 Y111A25-L27 HydrophobicContact CB-CD2 4.04Å; A25-L27 PolarHBondContact O-N 3.12Å; A25-P58 PolarHBondContact N-O 2.89Å; A25-P58 WeakPolarHBondContact O-CD 3.48Å; A25-L73 HydrophobicContact CB-CD1 4.28Å; A25-L73 HydrophobicContact CB-CD2 4.36Å; A25-L77 HydrophobicContact CB-CD1 4.11Å; A25-L77 HydrophobicContact CB-CD2 4.22Å; A25-V90 HydrophobicContact CB-CG2 4.34Å; A25-Y111 CarbonylContact C-O 3.53Å; A25-Y111 WeakPolarHBondContact CA-O 3.43Å
26L98.8Very high96.4Very high0 Ų049.4 Ų49.40%028%0.283CS..EExtended strand (participates in β ladder)trans-79.4110.3159.7-175.5156.8000108.7Y28 V45 F57 F110 Y111 A112 K113 L171 A174L26-Y28 HydrophobicContact CD2-CD1 3.46Å; L26-Y28 VanDerWaalsContact CD2-CD1 3.46Å; L26-Y28 HydrophobicContact CD2-CE1 4.37Å; L26-Y28 HydrophobicContact CD2-CG 3.81Å; L26-V45 HydrophobicContact CD1-CG1 3.97Å; L26-V45 HydrophobicContact CD2-CG1 3.99Å; L26-V45 HydrophobicContact CG-CG1 3.74Å; L26-F57 HydrophobicContact CB-CD1 4.15Å; L26-F57 HydrophobicContact CB-CE1 3.83Å; L26-F57 HydrophobicContact CB-CZ 4.36Å; L26-F57 HydrophobicContact CD1-CE1 3.93Å; L26-F57 HydrophobicContact CD1-CZ 3.96Å; L26-F57 HydrophobicContact CG-CE1 3.84Å; L26-F57 HydrophobicContact CG-CZ 4.36Å; L26-F110 HydrophobicContact CB-CE1 4.29Å; L26-F110 HydrophobicContact CB-CE2 4.26Å; L26-F110 HydrophobicContact CB-CZ 3.62Å; L26-F110 HydrophobicContact CD1-CZ 4.23Å; L26-Y111 PolarHBondContact N-O 3.48Å; L26-A112 HydrophobicContact CB-CB 4.3Å; L26-A112 HydrophobicContact CD2-CB 4.41Å; L26-A112 CarbonylContact O-C 3.6Å; L26-A112 WeakPolarHBondContact O-CA 3.23Å; L26-K113 PolarHBondContact O-N 2.66Å; L26-L171 HydrophobicContact CD1-CD1 4.19Å; L26-A174 HydrophobicContact CD1-CB 3.76Å
27L98.9Very high96.8Very high0 Ų050.3 Ų50.30%029%0.292CS..EExtended strand (participates in β ladder)trans-95.3124.3172-53.8-177.3000108.7A25 L46 L81 F88 K113 L115A25-L27 HydrophobicContact CB-CD2 4.04Å; A25-L27 PolarHBondContact O-N 3.12Å; L27-L46 HydrophobicContact CB-CD1 4.5Å; L27-L46 PolarHBondContact O-N 3.35Å; L27-L81 HydrophobicContact CD1-CD1 3.57Å; L27-F88 HydrophobicContact CD1-CE2 4.24Å; L27-F88 HydrophobicContact CD1-CZ 3.71Å; L27-F88 HydrophobicContact CD2-CE2 3.88Å; L27-F88 HydrophobicContact CD2-CZ 4.16Å; L27-K113 HydrophobicContact CD2-CB 3.79Å; L27-K113 HydrophobicContact CD2-CG 4.46Å; L27-L115 HydrophobicContact CB-CD1 4.19Å
28Y98.8Very high97.2Very high18 Ų1851.1 Ų51.17%0.07127%0.274CS..EExtended strand (participates in β ladder)trans-142.5153.1-178.675.7-70.7000113.7L26 Y43 A44 K113 R114 L115 L178 L180L26-Y28 HydrophobicContact CD2-CD1 3.46Å; L26-Y28 VanDerWaalsContact CD2-CD1 3.46Å; L26-Y28 HydrophobicContact CD2-CE1 4.37Å; L26-Y28 HydrophobicContact CD2-CG 3.81Å; Y28-Y43 AromaticContact CD2-CD1 3.93Å; Y28-Y43 HydrophobicContact CD2-CD1 3.93Å; Y28-Y43 HydrophobicContact CD2-CE1 4.41Å; Y28-Y43 HydrophobicContact CE2-CD1 4.31Å; Y28-Y43 HydrophobicContact CE2-CE1 4.34Å; Y28-A44 CarbonylContact C-O 3.58Å; Y28-A44 WeakPolarHBondContact CA-O 3.45Å; Y28-A44 WeakPolarHBondContact CB-O 3.17Å; Y28-K113 WeakPolarHBondContact CD1-O 3.4Å; Y28-K113 PolarHBondContact N-O 3.29Å; Y28-R114 HydrophobicContact CD1-CB 4.45Å; Y28-R114 HydrophobicContact CE1-CB 3.72Å; Y28-R114 HydrophobicContact CE1-CG 4.33Å; Y28-R114 HydrophobicContact CE2-CB 4.22Å; Y28-R114 HydrophobicContact CE2-CG 3.96Å; Y28-R114 CarbonylContact O-C 3.59Å; Y28-R114 WeakPolarHBondContact O-CA 3.27Å; Y28-L115 PolarHBondContact O-N 3.25Å; Y28-L178 HydrophobicContact CE1-CD1 3.92Å; Y28-L180 HydrophobicContact CD2-CD1 3.92Å; Y28-L180 HydrophobicContact CD2-CD2 3.98Å; Y28-L180 HydrophobicContact CE2-CD1 4.14Å; Y28-L180 HydrophobicContact CE2-CD2 3.69Å; Y28-L180 HydrophobicContact CG-CD1 4.36Å
29A98.8Very high97.4Very high0 Ų050.5 Ų50.50%026%0.26CS..EExtended strand (participates in β ladder)trans-141146.9177.600000111.4D31 Y43 A44 L115 L117 L120A29-D31 PolarHBondContact O-N 2.77Å; A29-Y43 CarbonylContact O-C 3.49Å; A29-Y43 WeakPolarHBondContact O-CA 3.4Å; A29-Y43 WeakPolarHBondContact O-CB 3.49Å; A29-A44 PolarHBondContact N-O 3.22Å; A29-A44 PolarHBondContact O-N 2.9Å; A29-L115 WeakPolarHBondContact CB-O 3.39Å; A29-L117 HydrophobicContact CB-CB 4.33Å; A29-L117 HydrophobicContact CB-CD1 4.36Å; A29-L120 HydrophobicContact CB-CB 4.01Å; A29-L120 HydrophobicContact CB-CD1 3.78Å; A29-L120 HydrophobicContact CB-CG 4.5Å
30P98.3Very high97.5Very high47 Ų4749.9 Ų49.931%0.30527%0.265SS..EExtended strand (participates in β ladder)trans-58132.4167.5-18.931000110.6Y43 R114P30-Y43 HydrophobicContact CB-CD1 4.32Å; P30-Y43 HydrophobicContact CB-CE1 4.18Å; P30-Y43 HydrophobicContact CG-CD1 4.36Å; P30-Y43 HydrophobicContact CG-CE1 4.04Å; P30-R114 VanDerWaalsContact CG-NH2 3.31Å
31D98.1Very high97.5Very high16 Ų1645 Ų459%0.08625%0.25CC..EExtended strand (participates in β ladder)trans-125.1107.1-179.7-166.4-29.6000109.5A29 G33 L41 R42 A44 L117 R142A29-D31 PolarHBondContact O-N 2.77Å; D31-G33 PolarHBondContact O-N 3.05Å; D31-G33 WeakPolarHBondContact OD1-CA 3.25Å; D31-G33 PolarHBondContact OD1-N 3.43Å; D31-L41 HydrophobicContact CB-CB 4.23Å; D31-R42 PolarHBondContact N-O 2.95Å; D31-R42 CarbonylContact O-C 3.46Å; D31-R42 PolarHBondContact O-N 3.46Å; D31-A44 HydrophobicContact CB-CB 4.42Å; D31-L117 HydrophobicContact CB-CD1 4.4Å; D31-R142 IonicContact OD2-NH1 3.12Å; D31-R142 PolarHBondContact OD2-NH1 3.08Å; D31-R142 VanDerWaalsContact OD2-NH1 3.12Å
32P97.3Very high97.4Very high114 Ų11447.2 Ų47.274%0.7426%0.257SS*.EExtended strand (participates in β ladder)trans-75.8-1.5178.933.7-35.2000112.8
33G97Very high97.5Very high24 Ų2449.5 Ų49.525%0.24727%0.265CS..EExtended strand (participates in β ladder)trans-62.3155.6-177.700000113.6D31 L41D31-G33 PolarHBondContact O-N 3.05Å; D31-G33 WeakPolarHBondContact OD1-CA 3.25Å; D31-G33 PolarHBondContact OD1-N 3.43Å; G33-L41 WeakPolarHBondContact O-CB 3.4Å; G33-L41 WeakPolarHBondContact O-CG 3.38Å; G33-L41 PolarHBondContact O-N 2.83Å
34M97.7Very high97.5Very high108 Ų10849.7 Ų49.753%0.53227%0.266SS..EExtended strand (participates in β ladder)trans-124.5112.2179.1-70-74.5-162.700109.6F36 G37 I39 P40M34-F36 PolarHBondContact O-N 3.5Å; M34-G37 PolarHBondContact O-N 2.9Å; M34-I39 CarbonylContact C-O 3.53Å; M34-I39 WeakPolarHBondContact CA-O 3.4Å; M34-P40 HydrophobicContact CE-CB 4.33Å; M34-P40 WeakPolarHBondContact SD-CA 3.35Å; M34-P40 HydrophobicContact SD-CB 3.83Å
35L97.3Very high97.5Very high43 Ų4348 Ų4823%0.22526%0.258CS..EExtended strand (participates in β ladder)trans-64.9128.7170.6178.670.7000109.4G37 R38 I39 L41 Y146 L148L35-G37 PolarHBondContact O-N 2.9Å; L35-G37 VanDerWaalsContact O-N 3.09Å; L35-R38 PolarHBondContact O-N 3.45Å; L35-R38 VanDerWaalsContact O-N 3.15Å; L35-I39 HydrophobicContact CB-CB 4.16Å; L35-I39 PolarHBondContact N-O 3.31Å; L35-I39 PolarHBondContact O-N 3.35Å; L35-L41 HydrophobicContact CB-CD2 3.98Å; L35-Y146 HydrophobicContact CD2-CD2 4.29Å; L35-Y146 HydrophobicContact CD2-CE1 4.07Å; L35-Y146 HydrophobicContact CD2-CE2 3.61Å; L35-Y146 VanDerWaalsContact CD2-CZ 3.49Å; L35-L148 HydrophobicContact CD2-CD2 4.45Å
36F97.1Very high97.6Very high151 Ų15148 Ų4866%0.66226%0.258SS*.THydrogen-bonded Turntrans52.327.7-174-48.3-51.9000113.9M34 R38 I39M34-F36 PolarHBondContact O-N 3.5Å; F36-R38 HydrophobicContact CB-CG 4.5Å; F36-R38 PolarHBondContact O-N 3.37Å; F36-R38 VanDerWaalsContact O-N 3.14Å; F36-I39 HydrophobicContact CD2-CD1 4.38Å
37G96.9Very high97.6Very high66 Ų6648 Ų4868%0.6826%0.258SS*.THydrogen-bonded Turntrans66.69.4-179.400000115.4M34 L35M34-G37 PolarHBondContact O-N 2.9Å; L35-G37 PolarHBondContact O-N 2.9Å; L35-G37 VanDerWaalsContact O-N 3.09Å
38R95.8Very high97.5Very high152 Ų15248 Ų4857%0.57426%0.258SS*.THydrogen-bonded Turntrans-143.9-14.9-172.870.4-168.8178.2174.1-3.8116.1L35 F36L35-R38 PolarHBondContact O-N 3.45Å; L35-R38 VanDerWaalsContact O-N 3.15Å; F36-R38 HydrophobicContact CB-CG 4.5Å; F36-R38 PolarHBondContact O-N 3.37Å; F36-R38 VanDerWaalsContact O-N 3.14Å
39I95.9Very high97.5Very high31 Ų3150 Ų5016%0.15927%0.269CS..EExtended strand (participates in β ladder)trans-110.5112-179.4-57.3175.4000108.2M34 L35 F36 L41 Y146 L148M34-I39 CarbonylContact C-O 3.53Å; M34-I39 WeakPolarHBondContact CA-O 3.4Å; L35-I39 HydrophobicContact CB-CB 4.16Å; L35-I39 PolarHBondContact N-O 3.31Å; L35-I39 PolarHBondContact O-N 3.35Å; F36-I39 HydrophobicContact CD2-CD1 4.38Å; I39-L41 PolarHBondContact O-N 3.29Å; I39-Y146 HydrophobicContact CG2-CD1 4.41Å; I39-Y146 HydrophobicContact CG2-CD2 4.33Å; I39-Y146 HydrophobicContact CG2-CG 3.86Å; I39-L148 HydrophobicContact CD1-CD2 3.59Å
40P96.1Very high97.5Very high58 Ų5851.9 Ų51.938%0.37728%0.276SS..EExtended strand (participates in β ladder)trans-67.8130.5-177.827.1-33.7000111.2M34 R42M34-P40 HydrophobicContact CE-CB 4.33Å; M34-P40 WeakPolarHBondContact SD-CA 3.35Å; M34-P40 HydrophobicContact SD-CB 3.83Å; P40-R42 HydrophobicContact CB-CG 4.34Å
41L96.1Very high97.5Very high42 Ų4255.4 Ų55.422%0.2229%0.287CS..EExtended strand (participates in β ladder)trans-71.8-35.5176.7-66.2-178.2000112.2D31 G33 L35 I39 Y43 Y146D31-L41 HydrophobicContact CB-CB 4.23Å; G33-L41 WeakPolarHBondContact O-CB 3.4Å; G33-L41 WeakPolarHBondContact O-CG 3.38Å; G33-L41 PolarHBondContact O-N 2.83Å; L35-L41 HydrophobicContact CB-CD2 3.98Å; I39-L41 PolarHBondContact O-N 3.29Å; L41-Y43 PolarHBondContact O-N 3.06Å; L41-Y146 HydrophobicContact CD2-CD1 3.95Å; L41-Y146 HydrophobicContact CD2-CE1 3.61Å
42R95.7Very high97.5Very high80 Ų8056.8 Ų56.830%0.30229%0.294SS..EExtended strand (participates in β ladder)trans72.3-66.1178.5-51.9-88.3-65-67.9-6.3112.4D31 P40 L180 Q182D31-R42 PolarHBondContact N-O 2.95Å; D31-R42 CarbonylContact O-C 3.46Å; D31-R42 PolarHBondContact O-N 3.46Å; P40-R42 HydrophobicContact CB-CG 4.34Å; R42-L180 PolarHBondContact NH2-O 3.29Å; R42-Q182 VanDerWaalsContact NH1-CG 3.27Å
43Y98.2Very high97.5Very high54 Ų5453.5 Ų53.521%0.21228%0.281CS..EExtended strand (participates in β ladder)trans-140143.9179.6-62.9-90.1000110.2Y28 A29 P30 L41 L145 L180Y28-Y43 AromaticContact CD2-CD1 3.93Å; Y28-Y43 HydrophobicContact CD2-CD1 3.93Å; Y28-Y43 HydrophobicContact CD2-CE1 4.41Å; Y28-Y43 HydrophobicContact CE2-CD1 4.31Å; Y28-Y43 HydrophobicContact CE2-CE1 4.34Å; A29-Y43 CarbonylContact O-C 3.49Å; A29-Y43 WeakPolarHBondContact O-CA 3.4Å; A29-Y43 WeakPolarHBondContact O-CB 3.49Å; P30-Y43 HydrophobicContact CB-CD1 4.32Å; P30-Y43 HydrophobicContact CB-CE1 4.18Å; P30-Y43 HydrophobicContact CG-CD1 4.36Å; P30-Y43 HydrophobicContact CG-CE1 4.04Å; L41-Y43 PolarHBondContact O-N 3.06Å; Y43-L145 HydrophobicContact CD2-CD1 4.5Å; Y43-L180 HydrophobicContact CD1-CD2 3.93Å; Y43-L180 HydrophobicContact CD2-CB 4.1Å; Y43-L180 HydrophobicContact CD2-CD2 3.7Å; Y43-L180 HydrophobicContact CD2-CG 4.43Å; Y43-L180 HydrophobicContact CE1-CD2 3.78Å; Y43-L180 HydrophobicContact CE2-CB 4.35Å; Y43-L180 HydrophobicContact CE2-CD2 3.53Å; Y43-L180 HydrophobicContact CG-CD2 3.91Å
44A98.6Very high97.6Very high3 Ų357.5 Ų57.53%0.02529%0.289CS..EExtended strand (participates in β ladder)trans-89.2129.1162.200000108.2Y28 A29 D31 L117 L120Y28-A44 CarbonylContact C-O 3.58Å; Y28-A44 WeakPolarHBondContact CA-O 3.45Å; Y28-A44 WeakPolarHBondContact CB-O 3.17Å; A29-A44 PolarHBondContact N-O 3.22Å; A29-A44 PolarHBondContact O-N 2.9Å; D31-A44 HydrophobicContact CB-CB 4.42Å; A44-L117 HydrophobicContact CB-CD1 4.25Å; A44-L120 HydrophobicContact CB-CD1 4.18Å; A44-L120 HydrophobicContact CB-CD2 3.84Å
45V98.7Very high97.7Very high0 Ų052.7 Ų52.70%027%0.265CS..EExtended strand (participates in β ladder)trans-127.4128176.41790000107.8L26 R142 V143 L145 L171L26-V45 HydrophobicContact CD1-CG1 3.97Å; L26-V45 HydrophobicContact CD2-CG1 3.99Å; L26-V45 HydrophobicContact CG-CG1 3.74Å; V45-R142 CarbonylContact O-C 3.58Å; V45-R142 VanDerWaalsContact O-CA 3.28Å; V45-R142 WeakPolarHBondContact O-CA 3.22Å; V45-V143 HydrophobicContact CB-CB 4.06Å; V45-V143 HydrophobicContact CB-CG2 4Å; V45-V143 HydrophobicContact CG1-CB 4.46Å; V45-V143 HydrophobicContact CG1-CG2 3.9Å; V45-V143 PolarHBondContact O-N 3.39Å; V45-L145 HydrophobicContact CG2-CD1 4.08Å; V45-L171 HydrophobicContact CG1-CD1 4.33Å
46L98.8Very high97.7Very high1 Ų150.7 Ų50.71%0.00525%0.254CS..EExtended strand (participates in β ladder)trans-92.3134.3-179-63.7-178000112.3L27 L120 V123 E124 L140 R142L27-L46 HydrophobicContact CB-CD1 4.5Å; L27-L46 PolarHBondContact O-N 3.35Å; L46-L120 HydrophobicContact CD1-CD1 4.44Å; L46-L120 HydrophobicContact CD1-CD2 4.13Å; L46-L120 HydrophobicContact CD1-CG 3.88Å; L46-L120 HydrophobicContact CD2-CD2 3.87Å; L46-L120 HydrophobicContact CD2-CG 4.46Å; L46-L120 HydrophobicContact CG-CD1 4.17Å; L46-L120 HydrophobicContact CG-CD2 3.94Å; L46-L120 HydrophobicContact CG-CG 3.98Å; L46-V123 HydrophobicContact CD1-CB 4.44Å; L46-V123 HydrophobicContact CD1-CG1 3.77Å; L46-E124 HydrophobicContact CD1-CG 4.25Å; L46-E124 HydrophobicContact CD2-CG 3.74Å; L46-E124 WeakPolarHBondContact CD2-OE1 3.41Å; L46-L140 HydrophobicContact CD1-CD1 4.39Å; L46-R142 HydrophobicContact CD2-CG 4.09Å
47M98.8Very high97.8Very high0 Ų043.6 Ų43.60%022%0.223CC..EExtended strand (participates in β ladder)trans-129.2171.9161.3-66.8-166.180.300108.8L55 G56 F57 L140 V141 V143 F158 F163 A167 L171M47-L55 HydrophobicContact CE-CB 4.43Å; M47-G56 CarbonylContact C-O 3.57Å; M47-G56 WeakPolarHBondContact CA-O 3.22Å; M47-G56 WeakPolarHBondContact CB-O 3.37Å; M47-F57 HydrophobicContact CE-CD1 4.39Å; M47-F57 HydrophobicContact CE-CD2 4.1Å; M47-F57 HydrophobicContact CE-CE1 4.19Å; M47-F57 HydrophobicContact CE-CE2 3.9Å; M47-F57 HydrophobicContact CE-CG 4.36Å; M47-F57 HydrophobicContact CE-CZ 3.94Å; M47-F57 HydrophobicContact CG-CD1 3.98Å; M47-F57 HydrophobicContact CG-CE1 3.66Å; M47-F57 HydrophobicContact CG-CZ 4.21Å; M47-F57 HydrophobicContact SD-CE1 4.23Å; M47-F57 HydrophobicContact SD-CZ 4.17Å; M47-L140 WeakPolarHBondContact O-CA 3.49Å; M47-V141 HydrophobicContact CB-CG2 4.05Å; M47-V141 PolarHBondContact N-O 2.74Å; M47-V141 PolarHBondContact O-N 3.48Å; M47-V143 HydrophobicContact CG-CG2 3.78Å; M47-V143 HydrophobicContact SD-CG2 3.94Å; M47-F158 HydrophobicContact SD-CE1 3.85Å; M47-F158 HydrophobicContact SD-CZ 3.84Å; M47-F163 HydrophobicContact CE-CD1 3.86Å; M47-F163 HydrophobicContact CE-CE1 3.84Å; M47-F163 HydrophobicContact SD-CE1 3.9Å; M47-A167 HydrophobicContact CE-CB 4.3Å; M47-L171 HydrophobicContact SD-CD2 3.99Å
48Q98.6Very high97.9Very high0 Ų040.5 Ų40.50%019%0.191CC..EExtended strand (participates in β ladder)trans-132.3143.117966.8-179.80.600112.5R50 L55 G56 F57 E80 V137 G139 L140Q48-R50 HydrophobicContact CG-CG 4.39Å; Q48-L55 WeakPolarHBondContact O-CA 3.28Å; Q48-G56 PolarHBondContact N-O 3Å; Q48-G56 PolarHBondContact O-N 2.86Å; Q48-F57 PolarHBondContact NE2-O 3.22Å; Q48-E80 PolarHBondContact NE2-OE1 2.95Å; Q48-E80 PolarHBondContact NE2-OE2 2.66Å; Q48-V137 HydrophobicContact CB-CG1 4.16Å; Q48-G139 WeakPolarHBondContact CA-O 3.33Å; Q48-L140 HydrophobicContact CB-CD2 3.85Å
49M98.8Very high98Very high59 Ų5933.2 Ų33.229%0.29116%0.164SC..EExtended strand (participates in β ladder)trans-75.9124.2162.9-179.76071.200108.5L55 L138 G139M49-L55 HydrophobicContact CE-CD2 4.02Å; M49-L138 HydrophobicContact CB-CB 4.16Å; M49-L138 HydrophobicContact CG-CB 3.85Å; M49-L138 HydrophobicContact CG-CD1 4.17Å; M49-L138 HydrophobicContact CG-CG 4.46Å; M49-L138 PolarHBondContact O-N 2.85Å; M49-G139 PolarHBondContact N-O 2.95Å
50R98.5Very high98Very high41 Ų4132.3 Ų32.316%0.15516%0.162CC..EExtended strand (participates in β ladder)trans-92.3164.3179-65.2168.353.4776.4111.4Q48 D52 G53 R54 E136 L138Q48-R50 HydrophobicContact CG-CG 4.39Å; R50-D52 WeakPolarHBondContact CB-OD1 3.26Å; R50-D52 IonicContact NE-OD1 2.68Å; R50-D52 PolarHBondContact NE-OD1 3.12Å; R50-D52 PolarHBondContact O-N 2.99Å; R50-G53 PolarHBondContact O-N 3.08Å; R50-R54 WeakPolarHBondContact CB-O 3.39Å; R50-R54 PolarHBondContact N-O 3.33Å; R50-E136 CarbonylContact C-O 3.6Å; R50-E136 WeakPolarHBondContact CA-O 3.36Å; R50-L138 WeakPolarHBondContact O-CD1 3.45Å
51F97.9Very high98Very high120 Ų12033.2 Ų33.253%0.52616%0.16SC..THydrogen-bonded Turntrans-53.5-27.317673.9-92.7000114.3G53 L135 E136F51-G53 VanDerWaalsContact C-N 3.27Å; F51-G53 PolarHBondContact O-N 2.97Å; F51-L135 WeakPolarHBondContact CB-O 3.44Å; F51-E136 HydrophobicContact CD1-CB 4.37Å; F51-E136 PolarHBondContact N-O 3.36Å
52D97.7Very high98Very high46 Ų4632.8 Ų32.825%0.24616%0.159CC..THydrogen-bonded Turntrans-88.411-179.472-28.5000113.6R50 R54R50-D52 WeakPolarHBondContact CB-OD1 3.26Å; R50-D52 IonicContact NE-OD1 2.68Å; R50-D52 PolarHBondContact NE-OD1 3.12Å; R50-D52 PolarHBondContact O-N 2.99Å; D52-R54 VanDerWaalsContact C-N 3.31Å; D52-R54 PolarHBondContact O-N 3.38Å; D52-R54 IonicContact OD2-CZ 3.74Å; D52-R54 IonicContact OD2-NH1 3.63Å; D52-R54 PolarHBondContact OD2-NH1 3.25Å
53G98.1Very high97.7Very high45 Ų4532.1 Ų32.146%0.46416%0.161SC..SBendtrans75.915.3175.900000114.4R50 F51R50-G53 PolarHBondContact O-N 3.08Å; F51-G53 VanDerWaalsContact C-N 3.27Å; F51-G53 PolarHBondContact O-N 2.97Å
54R98.6Very high97.1Very high108 Ų10836.2 Ų36.241%0.40819%0.192SC..  trans-112.7147.9-179.8-60.9-177-178.985.57.3111.8R50 D52 S162 I164R50-R54 WeakPolarHBondContact CB-O 3.39Å; R50-R54 PolarHBondContact N-O 3.33Å; D52-R54 VanDerWaalsContact C-N 3.31Å; D52-R54 PolarHBondContact O-N 3.38Å; D52-R54 IonicContact OD2-CZ 3.74Å; D52-R54 IonicContact OD2-NH1 3.63Å; D52-R54 PolarHBondContact OD2-NH1 3.25Å; R54-S162 WeakPolarHBondContact CA-O 3.42Å; R54-I164 HydrophobicContact CB-CB 4.15Å
55L98.8Very high96.8Very high7 Ų743.7 Ų43.74%0.03723%0.226CC..EExtended strand (participates in β ladder)trans-76.9134.8171.2-66.3178.8000110.9M47 Q48 M49 V141 F158 N161 S162 F163 I164M47-L55 HydrophobicContact CE-CB 4.43Å; Q48-L55 WeakPolarHBondContact O-CA 3.28Å; M49-L55 HydrophobicContact CE-CD2 4.02Å; L55-V141 HydrophobicContact CD2-CG2 3.93Å; L55-F158 HydrophobicContact CD1-CE1 4.4Å; L55-F158 HydrophobicContact CD1-CE2 3.93Å; L55-F158 HydrophobicContact CD1-CZ 3.77Å; L55-N161 HydrophobicContact CD1-CB 3.63Å; L55-N161 HydrophobicContact CG-CB 4.47Å; L55-S162 PolarHBondContact N-O 3.24Å; L55-F163 HydrophobicContact CB-CD1 3.79Å; L55-F163 HydrophobicContact CB-CE1 3.9Å; L55-F163 HydrophobicContact CB-CG 4.45Å; L55-F163 HydrophobicContact CD1-CE1 4.03Å; L55-F163 HydrophobicContact CD1-CZ 4.09Å; L55-F163 WeakPolarHBondContact O-CA 3.34Å; L55-I164 PolarHBondContact O-N 2.79Å
56G98.4Very high96.5Very high0 Ų045.2 Ų45.20%024%0.235CC..EExtended strand (participates in β ladder)trans-149.1-179.4175.500000112.3M47 Q48M47-G56 CarbonylContact C-O 3.57Å; M47-G56 WeakPolarHBondContact CA-O 3.22Å; M47-G56 WeakPolarHBondContact CB-O 3.37Å; Q48-G56 PolarHBondContact N-O 3Å; Q48-G56 PolarHBondContact O-N 2.86Å
57F98.7Very high96.3Very high3 Ų350.7 Ų50.71%0.01327%0.273CS..  trans-95.4152.1172.8-70.7-72.8000110.6H24 L26 M47 Q48 F110 A167 Q170 L171H24-F57 HydrophobicContact CB-CB 3.85Å; H24-F57 PolarHBondContact ND1-O 3.3Å; L26-F57 HydrophobicContact CB-CD1 4.15Å; L26-F57 HydrophobicContact CB-CE1 3.83Å; L26-F57 HydrophobicContact CB-CZ 4.36Å; L26-F57 HydrophobicContact CD1-CE1 3.93Å; L26-F57 HydrophobicContact CD1-CZ 3.96Å; L26-F57 HydrophobicContact CG-CE1 3.84Å; L26-F57 HydrophobicContact CG-CZ 4.36Å; M47-F57 HydrophobicContact CE-CD1 4.39Å; M47-F57 HydrophobicContact CE-CD2 4.1Å; M47-F57 HydrophobicContact CE-CE1 4.19Å; M47-F57 HydrophobicContact CE-CE2 3.9Å; M47-F57 HydrophobicContact CE-CG 4.36Å; M47-F57 HydrophobicContact CE-CZ 3.94Å; M47-F57 HydrophobicContact CG-CD1 3.98Å; M47-F57 HydrophobicContact CG-CE1 3.66Å; M47-F57 HydrophobicContact CG-CZ 4.21Å; M47-F57 HydrophobicContact SD-CE1 4.23Å; M47-F57 HydrophobicContact SD-CZ 4.17Å; Q48-F57 PolarHBondContact NE2-O 3.22Å; F57-F110 HydrophobicContact CB-CE2 4.28Å; F57-F110 HydrophobicContact CD1-CE2 4.32Å; F57-F110 HydrophobicContact CD2-CD2 4.38Å; F57-F110 AromaticContact CD2-CE2 3.34Å; F57-F110 HydrophobicContact CD2-CE2 3.34Å; F57-F110 AromaticContact CD2-CZ 3.8Å; F57-F110 HydrophobicContact CD2-CZ 3.8Å; F57-F110 HydrophobicContact CE1-CZ 4.3Å; F57-F110 AromaticContact CE2-CE2 3.58Å; F57-F110 HydrophobicContact CE2-CE2 3.58Å; F57-F110 AromaticContact CE2-CZ 3.51Å; F57-F110 HydrophobicContact CE2-CZ 3.51Å; F57-F110 AromaticContact CG-CE2 3.73Å; F57-F110 HydrophobicContact CG-CE2 3.73Å; F57-F110 HydrophobicContact CG-CZ 4.28Å; F57-F110 HydrophobicContact CZ-CE2 4.18Å; F57-F110 AromaticContact CZ-CZ 3.78Å; F57-F110 HydrophobicContact CZ-CZ 3.78Å; F57-A167 HydrophobicContact CD2-CB 4.21Å; F57-A167 HydrophobicContact CE2-CB 4.44Å; F57-A167 WeakPolarHBondContact CE2-O 3.45Å; F57-Q170 HydrophobicContact CE2-CB 4.17Å; F57-L171 HydrophobicContact CE2-CB 4.17Å; F57-L171 HydrophobicContact CZ-CB 3.82Å; F57-L171 HydrophobicContact CZ-CD1 3.95Å; F57-L171 HydrophobicContact CZ-CG 4.44Å
58P98.4Very high96.2Very high0 Ų052.3 Ų52.30%028%0.284CS..SBendtrans-66.3148.8174.531.6-37.9000112H24 A25 L77 E80 L81H24-P58 CarbonylContact C-O 3.51Å; H24-P58 VanDerWaalsContact CA-O 3.3Å; H24-P58 WeakPolarHBondContact CA-O 3.12Å; A25-P58 PolarHBondContact N-O 2.89Å; A25-P58 WeakPolarHBondContact O-CD 3.48Å; P58-L77 HydrophobicContact CB-CD2 3.69Å; P58-L77 HydrophobicContact CG-CD2 3.89Å; P58-E80 WeakPolarHBondContact CA-OE2 3.36Å; P58-E80 WeakPolarHBondContact CB-OE2 3.43Å; P58-L81 HydrophobicContact CB-CD1 4Å; P58-L81 HydrophobicContact CB-CD2 3.94Å; P58-L81 HydrophobicContact CB-CG 4.13Å; P58-L81 HydrophobicContact CG-CD1 4.12Å; P58-L81 HydrophobicContact CG-CD2 4.46Å
59G97.9Very high96.2Very high0 Ų052.9 Ų52.90%029%0.287CS..  trans118169.4-172.400000112.3C23 H24 E80C23-G59 CarbonylContact O-C 3.5Å; C23-G59 VanDerWaalsContact O-C 3.32Å; C23-G59 VanDerWaalsContact O-CA 3.31Å; C23-G59 WeakPolarHBondContact O-CA 3.36Å; H24-G59 PolarHBondContact CE1-O 3.34Å; H24-G59 PolarHBondContact ND1-O 2.84Å; H24-G59 VanDerWaalsContact ND1-O 3.11Å; G59-E80 PolarHBondContact N-OE2 2.82Å
60G96.5Very high96.2Very high11 Ų1150.4 Ų50.411%0.11328%0.275CS..  trans-154.3-154.8-17000000113.1A22 C23A22-G60 CarbonylContact C-O 3.58Å; A22-G60 VanDerWaalsContact CA-O 3.3Å; A22-G60 WeakPolarHBondContact CA-O 3.12Å; C23-G60 PolarHBondContact N-O 2.86Å; C23-G60 PolarHBondContact O-N 3.3Å; C23-G60 VanDerWaalsContact O-N 3.09Å
61F96.8Very high96.2Very high78 Ų7850.6 Ų50.634%0.34228%0.279SS..BIsolated β-bridgetrans-77.4141179.9-76.8-77.9000111.5R20 H21 A22 R75 V106R20-F61 HydrophobicContact CB-CD1 4.03Å; R20-F61 HydrophobicContact CB-CE1 3.9Å; H21-F61 WeakPolarHBondContact O-CA 3.21Å; A22-F61 HydrophobicContact CB-CD1 4.03Å; A22-F61 HydrophobicContact CB-CE1 4.11Å; F61-R75 PolarHBondContact O-NH2 2.9Å; F61-V106 HydrophobicContact CE1-CG1 3.84Å; F61-V106 HydrophobicContact CE1-CG2 4.01Å; F61-V106 HydrophobicContact CZ-CG1 4.35Å; F61-V106 HydrophobicContact CZ-CG2 4.26Å
62V95.6Very high96.2Very high33 Ų3345 Ų4520%0.226%0.255CS..PPolyproline II helixtrans-79.1129169.1-174.30000108.2H21 C23 D66 L69H21-V62 HydrophobicContact CB-CB 4.26Å; H21-V62 HydrophobicContact CB-CG2 4.26Å; H21-V62 PolarHBondContact O-N 2.95Å; C23-V62 HydrophobicContact CB-CG2 4.37Å; C23-V62 WeakPolarHBondContact SG-CG2 3.26Å; V62-D66 HydrophobicContact CG1-CB 3.75Å; V62-L69 HydrophobicContact CG2-CD2 3.95Å
63D89.4Confident96.2Very high66 Ų6642.8 Ų42.835%0.35324%0.243SC..PPolyproline II helixtrans-86.3154.9176.3-171.25.4000110.1Q65 D66D63-Q65 PolarHBondContact O-N 3.18Å; D63-Q65 VanDerWaalsContact O-N 3.11Å; D63-Q65 PolarHBondContact OD2-NE2 3.1Å; D63-D66 PolarHBondContact N-OD2 2.92Å; D63-D66 WeakPolarHBondContact O-CB 3.46Å; D63-D66 PolarHBondContact O-N 3.22Å
64T86.2Confident96.3Very high139 Ų13941 Ų4185%0.85322%0.223SC*.THydrogen-bonded Turntrans-53.2-21.1168.4580000114.8
65Q90.8Very high96.2Very high160 Ų16038.6 Ų38.675%0.74821%0.214SC*.THydrogen-bonded Turntrans-87.5-13.4176.7-65.8175.880.500113.2D63D63-Q65 PolarHBondContact O-N 3.18Å; D63-Q65 VanDerWaalsContact O-N 3.11Å; D63-Q65 PolarHBondContact OD2-NE2 3.1Å
66D93.3Very high96.2Very high33 Ų3339.6 Ų39.618%0.17622%0.218CC..  trans-76.9127.7179.7-65.5-49.8000110V62 D63 S68 G72 R75V62-D66 HydrophobicContact CG1-CB 3.75Å; D63-D66 PolarHBondContact N-OD2 2.92Å; D63-D66 WeakPolarHBondContact O-CB 3.46Å; D63-D66 PolarHBondContact O-N 3.22Å; D66-S68 PolarHBondContact O-N 2.98Å; D66-G72 WeakPolarHBondContact OD2-CA 3.33Å; D66-R75 IonicContact OD1-CZ 3.17Å; D66-R75 IonicContact OD1-NE 3.89Å; D66-R75 PolarHBondContact OD1-NE 3.49Å; D66-R75 IonicContact OD1-NH2 2.75Å; D66-R75 IonicContact OD2-CZ 2.7Å; D66-R75 IonicContact OD2-NE 3.59Å; D66-R75 IonicContact OD2-NH2 3.81Å; D66-R75 PolarHBondContact OD2-NH2 2.97Å
67S94.4Very high96.2Very high116 Ų11639.7 Ų39.781%0.81122%0.219SC*.SBendtrans-68.5-17.7-178.9-57.70000113.5D71S67-D71 WeakPolarHBondContact CB-OD2 3.32Å
68S96.9Very high96.2Very high34 Ų3445.4 Ų45.424%0.23824%0.24CC..SBendtrans-159.3166.3-179.266.90000112D66 E70 D71 G72D66-S68 PolarHBondContact O-N 2.98Å; S68-E70 PolarHBondContact O-N 2.99Å; S68-D71 PolarHBondContact N-OD2 3.29Å; S68-D71 PolarHBondContact O-N 2.94Å; S68-D71 PolarHBondContact OG-N 2.93Å; S68-D71 PolarHBondContact OG-OD2 2.95Å; S68-G72 PolarHBondContact O-N 3.34Å; S68-G72 VanDerWaalsContact O-N 3.16Å
69L98.2Very high96.1Very high11 Ų1147.7 Ų47.76%0.05825%0.251CS..Hα-helixtrans-57.5-40.1171.3-66.9-177.4000111.7L9 L13 H21 V62 L73L9-L69 HydrophobicContact CD1-CD1 4.1Å; L13-L69 HydrophobicContact CD2-CD1 3.85Å; L13-L69 HydrophobicContact CD2-CG 4.19Å; H21-L69 HydrophobicContact CB-CD2 3.89Å; V62-L69 HydrophobicContact CG2-CD2 3.95Å; L69-L73 WeakPolarHBondContact O-CB 3.41Å; L69-L73 PolarHBondContact O-N 3.2Å
70E98.6Very high96.1Very high8 Ų847.9 Ų47.94%0.03725%0.252CS..Hα-helixtrans-68.4-38.5178.9-69.272.1-156.900111.9S68 L73 N74 R92 Y111S68-E70 PolarHBondContact O-N 2.99Å; E70-L73 PolarHBondContact O-N 3.22Å; E70-N74 WeakPolarHBondContact O-CB 3.49Å; E70-N74 PolarHBondContact O-N 3.08Å; E70-N74 PolarHBondContact O-ND2 2.83Å; E70-R92 IonicContact OE1-CZ 2.95Å; E70-R92 IonicContact OE1-NE 3.51Å; E70-R92 PolarHBondContact OE1-NE 2.99Å; E70-R92 IonicContact OE1-NH2 3.92Å; E70-R92 PolarHBondContact OE1-NH2 3.06Å; E70-R92 IonicContact OE2-CZ 3.05Å; E70-R92 IonicContact OE2-NE 3.25Å; E70-R92 IonicContact OE2-NH2 3.84Å; E70-R92 PolarHBondContact OE2-NH2 3.41Å; E70-Y111 HydrophobicContact CG-CE1 4.09Å; E70-Y111 VanDerWaalsContact OE1-CE1 3.25Å; E70-Y111 WeakPolarHBondContact OE1-CE1 3.36Å; E70-Y111 PolarHBondContact OE1-OH 2.89Å
71D98.3Very high96.2Very high45 Ų4547.4 Ų47.424%0.24125%0.247CC..Hα-helixtrans-63-46.6176.1-71.2-45.8000111.6S67 S68 N74 R75 R89S67-D71 WeakPolarHBondContact CB-OD2 3.32Å; S68-D71 PolarHBondContact N-OD2 3.29Å; S68-D71 PolarHBondContact O-N 2.94Å; S68-D71 PolarHBondContact OG-N 2.93Å; S68-D71 PolarHBondContact OG-OD2 2.95Å; D71-N74 PolarHBondContact O-N 3.35Å; D71-R75 WeakPolarHBondContact O-CB 3.49Å; D71-R75 PolarHBondContact O-N 3.11Å; D71-R89 IonicContact OD1-CZ 3.38Å; D71-R89 IonicContact OD1-NH1 2.73Å; D71-R89 PolarHBondContact OD1-NH1 2.88Å; D71-R89 IonicContact OD1-NH2 3.6Å; D71-R89 PolarHBondContact OD1-NH2 2.9Å
72G98.4Very high96.2Very high1 Ų144.2 Ų44.21%0.0124%0.236CC..Hα-helixtrans-60.9-46.6174.900000111.8D66 S68 N74 R75 E76D66-G72 WeakPolarHBondContact OD2-CA 3.33Å; S68-G72 PolarHBondContact O-N 3.34Å; S68-G72 VanDerWaalsContact O-N 3.16Å; G72-N74 PolarHBondContact O-N 3.27Å; G72-R75 WeakPolarHBondContact O-CB 3.33Å; G72-R75 PolarHBondContact O-N 2.98Å; G72-E76 VanDerWaalsContact O-CG 3.27Å; G72-E76 WeakPolarHBondContact O-CG 3.4Å; G72-E76 PolarHBondContact O-N 2.94Å
73L98.7Very high96.2Very high0 Ų050.6 Ų50.60%026%0.264CS..Hα-helixtrans-57.7-48.8176.7178.455.8000112.3C23 A25 L69 E70 R75 E76 L77 V90 Y111C23-L73 HydrophobicContact CB-CB 3.71Å; C23-L73 HydrophobicContact CB-CD1 3.87Å; C23-L73 HydrophobicContact CB-CD2 4.24Å; C23-L73 HydrophobicContact CB-CG 4.14Å; C23-L73 WeakPolarHBondContact O-CD1 3.43Å; A25-L73 HydrophobicContact CB-CD1 4.28Å; A25-L73 HydrophobicContact CB-CD2 4.36Å; L69-L73 WeakPolarHBondContact O-CB 3.41Å; L69-L73 PolarHBondContact O-N 3.2Å; E70-L73 PolarHBondContact O-N 3.22Å; L73-R75 VanDerWaalsContact C-N 3.29Å; L73-R75 PolarHBondContact O-N 3.45Å; L73-E76 PolarHBondContact O-N 2.83Å; L73-L77 HydrophobicContact CD1-CD1 4Å; L73-L77 HydrophobicContact CD1-CD2 4.35Å; L73-L77 HydrophobicContact CD1-CG 3.92Å; L73-L77 HydrophobicContact CG-CD1 3.96Å; L73-L77 HydrophobicContact CG-CG 4.31Å; L73-L77 WeakPolarHBondContact O-CB 3.44Å; L73-L77 VanDerWaalsContact O-CG 3.23Å; L73-L77 WeakPolarHBondContact O-CG 3.45Å; L73-L77 PolarHBondContact O-N 3.47Å; L73-V90 HydrophobicContact CD2-CB 3.95Å; L73-V90 HydrophobicContact CD2-CG1 3.59Å; L73-V90 HydrophobicContact CD2-CG2 4.43Å; L73-Y111 HydrophobicContact CD2-CD1 4.25Å; L73-Y111 HydrophobicContact CD2-CD2 3.49Å; L73-Y111 VanDerWaalsContact CD2-CD2 3.49Å; L73-Y111 HydrophobicContact CD2-CE2 3.95Å; L73-Y111 HydrophobicContact CD2-CG 3.68Å
74N98.6Very high96.6Very high9 Ų948.7 Ų48.75%0.04826%0.257CS..Hα-helixtrans-71-24.3-178.4-72.9-75.5000112.9E70 D71 G72 R78 R89 V90E70-N74 WeakPolarHBondContact O-CB 3.49Å; E70-N74 PolarHBondContact O-N 3.08Å; E70-N74 PolarHBondContact O-ND2 2.83Å; D71-N74 PolarHBondContact O-N 3.35Å; G72-N74 PolarHBondContact O-N 3.27Å; N74-R78 WeakPolarHBondContact O-CG 3.18Å; N74-R78 PolarHBondContact O-N 3.02Å; N74-R78 PolarHBondContact O-NE 3.42Å; N74-R89 WeakPolarHBondContact OD1-CA 3.4Å; N74-V90 PolarHBondContact ND2-O 3.43Å; N74-V90 PolarHBondContact OD1-N 2.87Å
75R97.9Very high97.2Very high56 Ų5642.2 Ų42.221%0.21122%0.217CC..Hα-helixtrans-67.1-55.7168.6178-178.75564.25.1109.9F61 D66 D71 G72 L73 L77 R78 E79F61-R75 PolarHBondContact O-NH2 2.9Å; D66-R75 IonicContact OD1-CZ 3.17Å; D66-R75 IonicContact OD1-NE 3.89Å; D66-R75 PolarHBondContact OD1-NE 3.49Å; D66-R75 IonicContact OD1-NH2 2.75Å; D66-R75 IonicContact OD2-CZ 2.7Å; D66-R75 IonicContact OD2-NE 3.59Å; D66-R75 IonicContact OD2-NH2 3.81Å; D66-R75 PolarHBondContact OD2-NH2 2.97Å; D71-R75 WeakPolarHBondContact O-CB 3.49Å; D71-R75 PolarHBondContact O-N 3.11Å; G72-R75 WeakPolarHBondContact O-CB 3.33Å; G72-R75 PolarHBondContact O-N 2.98Å; L73-R75 VanDerWaalsContact C-N 3.29Å; L73-R75 PolarHBondContact O-N 3.45Å; R75-L77 VanDerWaalsContact C-N 3.33Å; R75-L77 PolarHBondContact O-N 3.12Å; R75-R78 WeakPolarHBondContact O-CB 3.05Å; R75-R78 PolarHBondContact O-N 3.16Å; R75-E79 VanDerWaalsContact CG-OE1 3.28Å; R75-E79 WeakPolarHBondContact CG-OE1 3.24Å; R75-E79 IonicContact NH1-OE1 3.44Å; R75-E79 PolarHBondContact NH1-OE1 3.35Å; R75-E79 VanDerWaalsContact NH1-OE1 3.17Å; R75-E79 PolarHBondContact O-N 2.92Å; R75-E79 VanDerWaalsContact O-N 3.11Å
76E98.1Very high97.5Very high28 Ų2837.4 Ų37.413%0.13121%0.205CC..Hα-helixtrans-55.8-44.3178.6-66.1-70.6151.500112.2G72 L73 R78 E79 E80G72-E76 VanDerWaalsContact O-CG 3.27Å; G72-E76 WeakPolarHBondContact O-CG 3.4Å; G72-E76 PolarHBondContact O-N 2.94Å; L73-E76 PolarHBondContact O-N 2.83Å; E76-R78 VanDerWaalsContact C-N 3.27Å; E76-R78 PolarHBondContact O-N 3.15Å; E76-E79 PolarHBondContact O-N 3.28Å; E76-E79 VanDerWaalsContact O-N 3.15Å; E76-E80 PolarHBondContact O-N 3.48Å
77L98.5Very high97.7Very high2 Ų239.1 Ų39.11%0.0122%0.224CC..Hα-helixtrans-60.4-35.1176.9-70.7175.1000112.8A25 P58 L73 R75 L81 F88 V90A25-L77 HydrophobicContact CB-CD1 4.11Å; A25-L77 HydrophobicContact CB-CD2 4.22Å; P58-L77 HydrophobicContact CB-CD2 3.69Å; P58-L77 HydrophobicContact CG-CD2 3.89Å; L73-L77 HydrophobicContact CD1-CD1 4Å; L73-L77 HydrophobicContact CD1-CD2 4.35Å; L73-L77 HydrophobicContact CD1-CG 3.92Å; L73-L77 HydrophobicContact CG-CD1 3.96Å; L73-L77 HydrophobicContact CG-CG 4.31Å; L73-L77 WeakPolarHBondContact O-CB 3.44Å; L73-L77 VanDerWaalsContact O-CG 3.23Å; L73-L77 WeakPolarHBondContact O-CG 3.45Å; L73-L77 PolarHBondContact O-N 3.47Å; R75-L77 VanDerWaalsContact C-N 3.33Å; R75-L77 PolarHBondContact O-N 3.12Å; L77-L81 HydrophobicContact CB-CD1 4.43Å; L77-L81 HydrophobicContact CD2-CD1 3.86Å; L77-L81 WeakPolarHBondContact O-CA 3.42Å; L77-L81 WeakPolarHBondContact O-CB 3.31Å; L77-L81 WeakPolarHBondContact O-CG 3.18Å; L77-L81 PolarHBondContact O-N 2.93Å; L77-F88 HydrophobicContact CD1-CE2 4.48Å; L77-V90 HydrophobicContact CD1-CG2 3.58Å
78R98.1Very high97.8Very high123 Ų12334.7 Ų34.746%0.46419%0.19SC..Hα-helixtrans-73.1-35.5176.9-75.5178.3-71.6167.9-0.2112N74 R75 E76 G82 A85N74-R78 WeakPolarHBondContact O-CG 3.18Å; N74-R78 PolarHBondContact O-N 3.02Å; N74-R78 PolarHBondContact O-NE 3.42Å; R75-R78 WeakPolarHBondContact O-CB 3.05Å; R75-R78 PolarHBondContact O-N 3.16Å; E76-R78 VanDerWaalsContact C-N 3.27Å; E76-R78 PolarHBondContact O-N 3.15Å; R78-G82 VanDerWaalsContact O-CA 3.22Å; R78-G82 WeakPolarHBondContact O-CA 3.28Å; R78-G82 PolarHBondContact O-N 2.7Å; R78-A85 HydrophobicContact CG-CB 4.18Å
79E97.3Very high97.9Very high48 Ų4837.7 Ų37.722%0.22420%0.196CC..Hα-helixtrans-67-45.5176.5-63.7-174.2-138.400111.2R75 E76 K131 D132R75-E79 VanDerWaalsContact CG-OE1 3.28Å; R75-E79 WeakPolarHBondContact CG-OE1 3.24Å; R75-E79 IonicContact NH1-OE1 3.44Å; R75-E79 PolarHBondContact NH1-OE1 3.35Å; R75-E79 VanDerWaalsContact NH1-OE1 3.17Å; R75-E79 PolarHBondContact O-N 2.92Å; R75-E79 VanDerWaalsContact O-N 3.11Å; E76-E79 PolarHBondContact O-N 3.28Å; E76-E79 VanDerWaalsContact O-N 3.15Å; E79-K131 PolarHBondContact O-N 3.33Å; E79-K131 IonicContact OE2-NZ 3.49Å; E79-K131 PolarHBondContact OE2-NZ 3.22Å; E79-D132 VanDerWaalsContact C-OD2 3.27Å; E79-D132 WeakPolarHBondContact CB-OD2 3.49Å
80E97.8Very high97.9Very high5 Ų537.1 Ų37.12%0.02319%0.194CC..Hα-helixtrans-79.8-34.3-177.2-69.3-169.5159.600114.2Q48 P58 G59 E76 A130 D132 V137Q48-E80 PolarHBondContact NE2-OE1 2.95Å; Q48-E80 PolarHBondContact NE2-OE2 2.66Å; P58-E80 WeakPolarHBondContact CA-OE2 3.36Å; P58-E80 WeakPolarHBondContact CB-OE2 3.43Å; G59-E80 PolarHBondContact N-OE2 2.82Å; E76-E80 PolarHBondContact O-N 3.48Å; E80-A130 VanDerWaalsContact O-CB 3.26Å; E80-A130 WeakPolarHBondContact O-CB 3.48Å; E80-D132 PolarHBondContact N-OD2 2.87Å; E80-V137 HydrophobicContact CB-CG2 4.13Å; E80-V137 HydrophobicContact CG-CG2 3.93Å
81L98.2Very high97.9Very high0 Ų040.3 Ų40.30%021%0.208CC..Hα-helixtrans-111.1-10-172-52176.4000114L27 P58 L77 A85 V123 L140L27-L81 HydrophobicContact CD1-CD1 3.57Å; P58-L81 HydrophobicContact CB-CD1 4Å; P58-L81 HydrophobicContact CB-CD2 3.94Å; P58-L81 HydrophobicContact CB-CG 4.13Å; P58-L81 HydrophobicContact CG-CD1 4.12Å; P58-L81 HydrophobicContact CG-CD2 4.46Å; L77-L81 HydrophobicContact CB-CD1 4.43Å; L77-L81 HydrophobicContact CD2-CD1 3.86Å; L77-L81 WeakPolarHBondContact O-CA 3.42Å; L77-L81 WeakPolarHBondContact O-CB 3.31Å; L77-L81 WeakPolarHBondContact O-CG 3.18Å; L77-L81 PolarHBondContact O-N 2.93Å; L81-A85 HydrophobicContact CB-CB 4.11Å; L81-V123 HydrophobicContact CB-CG1 4.14Å; L81-V123 HydrophobicContact CD1-CG1 4.07Å; L81-V123 HydrophobicContact CD2-CG1 4.28Å; L81-V123 HydrophobicContact CG-CG1 4.42Å; L81-L140 HydrophobicContact CD2-CD1 4.15Å; L81-L140 HydrophobicContact CD2-CD2 3.83Å
82G96.9Very high97.9Very high12 Ų1243.5 Ų43.512%0.12422%0.217CC..  trans80.5-170.8178.400000114.8R78 A84 A85R78-G82 VanDerWaalsContact O-CA 3.22Å; R78-G82 WeakPolarHBondContact O-CA 3.28Å; R78-G82 PolarHBondContact O-N 2.7Å; G82-A84 PolarHBondContact O-N 3.17Å; G82-A84 VanDerWaalsContact O-N 3.1Å; G82-A85 WeakPolarHBondContact O-CB 3.42Å; G82-A85 PolarHBondContact O-N 3.47Å
83E96.3Very high97.9Very high167 Ų16749 Ų4978%0.7825%0.25SS*.G310 helixtrans-57.3-28.9-170.9-69.1-61.815300114.6A85 A86E83-A85 PolarHBondContact O-N 2.94Å; E83-A86 VanDerWaalsContact O-CB 3.26Å; E83-A86 WeakPolarHBondContact O-CB 3.12Å; E83-A86 PolarHBondContact O-N 2.73Å
84A97.6Very high97.9Very high25 Ų2549.9 Ų49.921%0.20726%0.255CS..G310 helixtrans-61.7-26.5177.200000112.6G82 A86 A87 A122 V123G82-A84 PolarHBondContact O-N 3.17Å; G82-A84 VanDerWaalsContact O-N 3.1Å; A84-A86 PolarHBondContact O-N 3.11Å; A84-A87 WeakPolarHBondContact O-CB 3.43Å; A84-A87 PolarHBondContact O-N 3.15Å; A84-A122 HydrophobicContact CB-CB 4.16Å; A84-A122 WeakPolarHBondContact CB-O 3.3Å; A84-V123 HydrophobicContact CB-CG2 4.22Å
85A97.7Very high97.9Very high3 Ų351.3 Ų51.33%0.02526%0.26CS..G310 helixtrans-67.8-20173.900000113.1R78 L81 G82 E83 A87 F88R78-A85 HydrophobicContact CG-CB 4.18Å; L81-A85 HydrophobicContact CB-CB 4.11Å; G82-A85 WeakPolarHBondContact O-CB 3.42Å; G82-A85 PolarHBondContact O-N 3.47Å; E83-A85 PolarHBondContact O-N 2.94Å; A85-A87 PolarHBondContact O-N 3.28Å; A85-F88 HydrophobicContact CB-CE1 4.36Å; A85-F88 HydrophobicContact CB-CZ 4.1Å; A85-F88 PolarHBondContact O-N 2.76Å
86A96.9Very high97.8Very high59 Ų5952.1 Ų52.149%0.48826%0.263SS..G310 helixtrans-72.7-12.3174.800000113.3E83 A84 F88E83-A86 VanDerWaalsContact O-CB 3.26Å; E83-A86 WeakPolarHBondContact O-CB 3.12Å; E83-A86 PolarHBondContact O-N 2.73Å; A84-A86 PolarHBondContact O-N 3.11Å; A86-F88 PolarHBondContact O-N 3.01Å
87A97.5Very high97.6Very high70 Ų7050.9 Ų50.958%0.57926%0.258SS*.G310 helixtrans-74.2-7.8176.700000113.5A84 A85A84-A87 WeakPolarHBondContact O-CB 3.43Å; A84-A87 PolarHBondContact O-N 3.15Å; A85-A87 PolarHBondContact O-N 3.28Å
88F98.5Very high97.4Very high22 Ų2250.8 Ų50.810%0.09626%0.257CS..SBendtrans-141.9168.8174.260.8-92.1000110.3L27 L77 A85 A86 V90 K113 L115 V123L27-F88 HydrophobicContact CD1-CE2 4.24Å; L27-F88 HydrophobicContact CD1-CZ 3.71Å; L27-F88 HydrophobicContact CD2-CE2 3.88Å; L27-F88 HydrophobicContact CD2-CZ 4.16Å; L77-F88 HydrophobicContact CD1-CE2 4.48Å; A85-F88 HydrophobicContact CB-CE1 4.36Å; A85-F88 HydrophobicContact CB-CZ 4.1Å; A85-F88 PolarHBondContact O-N 2.76Å; A86-F88 PolarHBondContact O-N 3.01Å; F88-V90 HydrophobicContact CD2-CG2 4.49Å; F88-V90 HydrophobicContact CE2-CG2 4.34Å; F88-K113 HydrophobicContact CD2-CG 4.38Å; F88-L115 HydrophobicContact CB-CD2 3.91Å; F88-L115 HydrophobicContact CD1-CD1 4.12Å; F88-L115 HydrophobicContact CD1-CD2 3.74Å; F88-L115 HydrophobicContact CD2-CD2 4.03Å; F88-L115 HydrophobicContact CE1-CD1 3.85Å; F88-L115 HydrophobicContact CE1-CD2 4.25Å; F88-L115 HydrophobicContact CG-CD2 3.61Å; F88-L115 HydrophobicContact CZ-CD1 4.18Å; F88-V123 HydrophobicContact CE1-CG2 3.71Å; F88-V123 HydrophobicContact CZ-CG2 4.26Å
89R98.4Very high97.1Very high97 Ų9745.7 Ų45.737%0.36624%0.239SC..  trans-134.5132.3173.1-168.717016395.12.2109.4D71 N74 E91 K113D71-R89 IonicContact OD1-CZ 3.38Å; D71-R89 IonicContact OD1-NH1 2.73Å; D71-R89 PolarHBondContact OD1-NH1 2.88Å; D71-R89 IonicContact OD1-NH2 3.6Å; D71-R89 PolarHBondContact OD1-NH2 2.9Å; N74-R89 WeakPolarHBondContact OD1-CA 3.4Å; R89-E91 WeakPolarHBondContact CD-OE1 3.49Å; R89-E91 VanDerWaalsContact CG-OE1 3.3Å; R89-E91 WeakPolarHBondContact CG-OE1 3.3Å; R89-E91 IonicContact NE-OE1 3.83Å; R89-E91 PolarHBondContact NE-OE1 3.33Å; R89-E91 IonicContact NE-OE2 2.81Å; R89-K113 VanDerWaalsContact O-CE 3.29Å; R89-K113 WeakPolarHBondContact O-CE 3.35Å; R89-K113 PolarHBondContact O-NZ 3.42Å
90V98.8Very high96.8Very high0 Ų043.8 Ų43.80%023%0.231CC..  trans-81123.8170-1750000108A25 L73 N74 L77 F88 D94 Y111 K113A25-V90 HydrophobicContact CB-CG2 4.34Å; L73-V90 HydrophobicContact CD2-CB 3.95Å; L73-V90 HydrophobicContact CD2-CG1 3.59Å; L73-V90 HydrophobicContact CD2-CG2 4.43Å; N74-V90 PolarHBondContact ND2-O 3.43Å; N74-V90 PolarHBondContact OD1-N 2.87Å; L77-V90 HydrophobicContact CD1-CG2 3.58Å; F88-V90 HydrophobicContact CD2-CG2 4.49Å; F88-V90 HydrophobicContact CE2-CG2 4.34Å; V90-D94 HydrophobicContact CG1-CB 3.82Å; V90-Y111 HydrophobicContact CG1-CD1 3.62Å; V90-Y111 HydrophobicContact CG1-CG 3.81Å; V90-K113 HydrophobicContact CG2-CB 4.21Å; V90-K113 HydrophobicContact CG2-CG 4.48Å
91E98.5Very high96Very high75 Ų7545.3 Ų45.335%0.3525%0.248SC..  trans-114.2170.7-173.6-63.5-65.2172.400111.4R89 T93 D94R89-E91 WeakPolarHBondContact CD-OE1 3.49Å; R89-E91 VanDerWaalsContact CG-OE1 3.3Å; R89-E91 WeakPolarHBondContact CG-OE1 3.3Å; R89-E91 IonicContact NE-OE1 3.83Å; R89-E91 PolarHBondContact NE-OE1 3.33Å; R89-E91 IonicContact NE-OE2 2.81Å; E91-T93 PolarHBondContact O-N 3.45Å; E91-T93 VanDerWaalsContact O-N 3.12Å; E91-D94 PolarHBondContact N-OD2 3.33Å; E91-D94 WeakPolarHBondContact O-CA 3.45Å; E91-D94 VanDerWaalsContact O-CB 3.28Å; E91-D94 WeakPolarHBondContact O-CB 3.5Å; E91-D94 PolarHBondContact O-N 3.46Å
92R98.3Very high95Very high112 Ų11249.8 Ų49.842%0.42328%0.28SS..G310 helixtrans-56.1-30.9175.6-178.356.557.483.18.6113E70 D94 Y95E70-R92 IonicContact OE1-CZ 2.95Å; E70-R92 IonicContact OE1-NE 3.51Å; E70-R92 PolarHBondContact OE1-NE 2.99Å; E70-R92 IonicContact OE1-NH2 3.92Å; E70-R92 PolarHBondContact OE1-NH2 3.06Å; E70-R92 IonicContact OE2-CZ 3.05Å; E70-R92 IonicContact OE2-NE 3.25Å; E70-R92 IonicContact OE2-NH2 3.84Å; E70-R92 PolarHBondContact OE2-NH2 3.41Å; R92-D94 PolarHBondContact O-N 3.34Å; R92-Y95 WeakPolarHBondContact O-CB 3.39Å; R92-Y95 PolarHBondContact O-N 3.03Å; R92-Y95 VanDerWaalsContact O-N 3.15Å
93T98.1Very high94.2Very high115 Ų11551.8 Ų51.871%0.70630%0.3SS*.G310 helixtrans-66.3-19.4175.651.70000113.2E91 Y95 R96E91-T93 PolarHBondContact O-N 3.45Å; E91-T93 VanDerWaalsContact O-N 3.12Å; T93-Y95 VanDerWaalsContact C-N 3.34Å; T93-R96 PolarHBondContact O-NH1 3.19Å; T93-R96 VanDerWaalsContact O-NH1 3.16Å
94D98.4Very high93.6Very high19 Ų1949 Ų4910%0.10230%0.296CS..G310 helixtrans-86.2-7.8177.2-56.8-48.1000112V90 E91 R92 R96 Y111 A112 K113V90-D94 HydrophobicContact CG1-CB 3.82Å; E91-D94 PolarHBondContact N-OD2 3.33Å; E91-D94 WeakPolarHBondContact O-CA 3.45Å; E91-D94 VanDerWaalsContact O-CB 3.28Å; E91-D94 WeakPolarHBondContact O-CB 3.5Å; E91-D94 PolarHBondContact O-N 3.46Å; R92-D94 PolarHBondContact O-N 3.34Å; D94-R96 VanDerWaalsContact C-NH1 3.28Å; D94-R96 PolarHBondContact O-NH1 2.79Å; D94-R96 VanDerWaalsContact O-NH1 3.16Å; D94-Y111 HydrophobicContact CB-CD1 4.22Å; D94-Y111 CarbonylContact O-C 3.6Å; D94-Y111 VanDerWaalsContact O-CA 3.22Å; D94-Y111 WeakPolarHBondContact O-CA 3.47Å; D94-A112 PolarHBondContact O-N 3.39Å; D94-K113 IonicContact OD1-NZ 2.81Å; D94-K113 WeakPolarHBondContact OD2-CD 3.36Å; D94-K113 IonicContact OD2-NZ 3.49Å; D94-K113 PolarHBondContact OD2-NZ 2.75Å
95Y98Very high93.4Very high40 Ų4055.5 Ų55.516%0.15732%0.316CS..EExtended strand (participates in β ladder)trans-61.7142.4178174.3-96.7000112.3L9 R92 T93 S97 S98 Y111L9-Y95 HydrophobicContact CB-CE1 4Å; L9-Y95 HydrophobicContact CD1-CD2 4.46Å; L9-Y95 HydrophobicContact CD1-CE2 3.88Å; L9-Y95 HydrophobicContact CD2-CD1 4.34Å; L9-Y95 HydrophobicContact CD2-CE1 4.29Å; L9-Y95 HydrophobicContact CD2-CG 4.48Å; R92-Y95 WeakPolarHBondContact O-CB 3.39Å; R92-Y95 PolarHBondContact O-N 3.03Å; R92-Y95 VanDerWaalsContact O-N 3.15Å; T93-Y95 VanDerWaalsContact C-N 3.34Å; Y95-S97 WeakPolarHBondContact CE2-O 3.2Å; Y95-S97 VanDerWaalsContact OH-C 3.23Å; Y95-S98 WeakPolarHBondContact CE2-OG 3.36Å; Y95-S98 WeakPolarHBondContact OH-CB 3.14Å; Y95-S98 PolarHBondContact OH-N 2.93Å; Y95-S98 VanDerWaalsContact OH-N 3.13Å; Y95-S98 PolarHBondContact OH-OG 3.16Å; Y95-Y111 VanDerWaalsContact CA-CD1 3.49Å; Y95-Y111 HydrophobicContact CD2-CE1 4.25Å; Y95-Y111 HydrophobicContact CD2-CE2 4.27Å; Y95-Y111 AromaticContact CD2-CZ 3.96Å; Y95-Y111 HydrophobicContact CG-CE1 4.5Å
96R95.6Very high93.2Very high72 Ų7257.1 Ų57.127%0.27233%0.325SS..EExtended strand (participates in β ladder)trans-126.1-50179.4-63.4-63.5175.3-92.3-5.3113.3T93 D94 F110 A112T93-R96 PolarHBondContact O-NH1 3.19Å; T93-R96 VanDerWaalsContact O-NH1 3.16Å; D94-R96 VanDerWaalsContact C-NH1 3.28Å; D94-R96 PolarHBondContact O-NH1 2.79Å; D94-R96 VanDerWaalsContact O-NH1 3.16Å; R96-F110 HydrophobicContact CB-CD1 4.32Å; R96-F110 PolarHBondContact N-O 3.49Å; R96-A112 HydrophobicContact CG-CB 4Å; R96-A112 PolarHBondContact NH2-O 3.01Å
97S94.1Very high93.1Very high3 Ų354.3 Ų54.32%0.02130%0.302CS..EExtended strand (participates in β ladder)trans-158.3161-173.259.50000112.9Y95 H99 H109 F110Y95-S97 WeakPolarHBondContact CE2-O 3.2Å; Y95-S97 VanDerWaalsContact OH-C 3.23Å; S97-H99 PolarHBondContact OG-CE1 3.34Å; S97-H109 WeakPolarHBondContact O-CA 3.2Å; S97-F110 PolarHBondContact N-O 3.34Å; S97-F110 PolarHBondContact O-N 2.91Å
98S94.4Very high93Very high0 Ų052 Ų520%028%0.283CS..EExtended strand (participates in β ladder)trans-127.5135.2170.1-63.20000108.6R6 L7 Y95 A108 H109R6-S98 CarbonylContact C-O 3.55Å; R6-S98 WeakPolarHBondContact CA-O 3.45Å; L7-S98 PolarHBondContact N-O 2.85Å; Y95-S98 WeakPolarHBondContact CE2-OG 3.36Å; Y95-S98 WeakPolarHBondContact OH-CB 3.14Å; Y95-S98 PolarHBondContact OH-N 2.93Å; Y95-S98 VanDerWaalsContact OH-N 3.13Å; Y95-S98 PolarHBondContact OH-OG 3.16Å; S98-A108 CarbonylContact C-O 3.59Å; S98-A108 WeakPolarHBondContact CA-O 3.45Å; S98-H109 PolarHBondContact OG-CE1 3.09Å; S98-H109 PolarHBondContact OG-ND1 3.28Å
99H91.5Very high92.9Very high16 Ų1651 Ų517%0.07428%0.278CS..EExtended strand (participates in β ladder)trans-132.5131.4-179.5-68.895.1000110.8A4 R5 S97 V107 A108 E173A4-H99 HydrophobicContact CB-CB 4.14Å; R5-H99 WeakPolarHBondContact O-CA 3.18Å; S97-H99 PolarHBondContact OG-CE1 3.34Å; H99-V107 WeakPolarHBondContact O-CA 3.46Å; H99-A108 PolarHBondContact N-O 2.81Å; H99-A108 PolarHBondContact O-N 3.16Å; H99-E173 IonicContact CE1-OE2 3.51Å
100A90.4Very high92.9Very high7 Ų746.4 Ų46.46%0.05826%0.261CS..EExtended strand (participates in β ladder)trans-110.9125.1171.500000110.3A4 R5 L7 W19A4-A100 CarbonylContact C-O 3.59Å; A4-A100 WeakPolarHBondContact CA-O 3.39Å; R5-A100 PolarHBondContact N-O 2.99Å; R5-A100 PolarHBondContact O-N 3.27Å; L7-A100 HydrophobicContact CD1-CB 3.49Å; L7-A100 VanDerWaalsContact CD1-CB 3.49Å; L7-A100 HydrophobicContact CG-CB 4.46Å; W19-A100 HydrophobicContact CH2-CB 4.1Å; W19-A100 HydrophobicContact CZ3-CB 3.79Å
101G81.9Confident92.9Very high38 Ų3846.4 Ų46.439%0.39226%0.261SS..  trans-73.2165.8172.700000112.3G103G101-G103 PolarHBondContact O-N 3.08Å
102S76.6Confident92.9Very high94 Ų9442.9 Ų42.966%0.65724%0.244SC*.SBendtrans-77.8-7.4172.649.60000113.9A2A2-S102 WeakPolarHBondContact CB-OG 3.37Å; A2-S102 PolarHBondContact O-OG 3.19Å
103G80.1Confident92.9Very high54 Ų5439.3 Ų39.356%0.55723%0.232SC*.SBendtrans-93.6-125.5-176.500000113.1G101G101-G103 PolarHBondContact O-N 3.08Å
104P85Confident92.9Very high107 Ų10740.8 Ų40.870%0.69523%0.225SC*.SBendtrans-52.8150177.1-24.934.3000112.1V106P104-V106 HydrophobicContact CB-CG2 4.04Å; P104-V106 PolarHBondContact O-N 3.05Å
105R93.3Very high93Very high163 Ų16340.2 Ų40.262%0.61522%0.222SC*.SBendtrans-70.570.5175.2-65.7-177.5-174.8175.40.8110.6G18 W19 R20G18-R105 WeakPolarHBondContact O-CB 3.4Å; G18-R105 WeakPolarHBondContact O-CD 3.41Å; W19-R105 WeakPolarHBondContact CA-O 3.47Å; W19-R105 HydrophobicContact CD2-CB 3.78Å; W19-R105 HydrophobicContact CD2-CG 4.33Å; W19-R105 VanDerWaalsContact CE3-C 3.44Å; W19-R105 HydrophobicContact CE3-CB 3.98Å; W19-R105 HydrophobicContact CG-CB 4.08Å; W19-R105 HydrophobicContact CZ2-CG 4.37Å; W19-R105 HydrophobicContact CZ3-CB 4.45Å; R20-R105 PolarHBondContact N-O 3.36Å
106V93.2Very high93Very high37 Ų3741.8 Ų41.822%0.22424%0.235CC..EExtended strand (participates in β ladder)trans-125.4129.8179178.90000108.2R20 A22 F61 P104R20-V106 HydrophobicContact CB-CG2 4.34Å; R20-V106 CarbonylContact O-C 3.32Å; R20-V106 VanDerWaalsContact O-CA 3.29Å; R20-V106 WeakPolarHBondContact O-CA 3.47Å; A22-V106 HydrophobicContact CB-CG1 4.29Å; F61-V106 HydrophobicContact CE1-CG1 3.84Å; F61-V106 HydrophobicContact CE1-CG2 4.01Å; F61-V106 HydrophobicContact CZ-CG1 4.35Å; F61-V106 HydrophobicContact CZ-CG2 4.26Å; P104-V106 HydrophobicContact CB-CG2 4.04Å; P104-V106 PolarHBondContact O-N 3.05Å
107V94.7Very high93.1Very high0 Ų040.5 Ų40.50%023%0.234CC..EExtended strand (participates in β ladder)trans-106.5126.7166.257.60000108.9L7 A12 L15 R20 H21 A22 H99L7-V107 HydrophobicContact CD1-CG2 3.79Å; A12-V107 HydrophobicContact CB-CG2 4.05Å; L15-V107 HydrophobicContact CD1-CB 4.21Å; L15-V107 HydrophobicContact CD1-CG1 4.19Å; R20-V107 PolarHBondContact O-N 3.22Å; H21-V107 HydrophobicContact CB-CG1 4.31Å; H21-V107 VanDerWaalsContact CE1-CG1 3.48Å; H21-V107 WeakPolarHBondContact CE1-CG1 3.31Å; H21-V107 WeakPolarHBondContact ND1-CG1 3.27Å; A22-V107 PolarHBondContact N-O 3.43Å; H99-V107 WeakPolarHBondContact O-CA 3.46Å
108A94.8Very high93.4Very high21 Ų2147.8 Ų47.817%0.17427%0.268CS..EExtended strand (participates in β ladder)trans-98.9112.7177.100000109.4A22 S98 H99A22-A108 CarbonylContact O-C 3.56Å; A22-A108 WeakPolarHBondContact O-CA 3.3Å; S98-A108 CarbonylContact C-O 3.59Å; S98-A108 WeakPolarHBondContact CA-O 3.45Å; H99-A108 PolarHBondContact N-O 2.81Å; H99-A108 PolarHBondContact O-N 3.16Å
109H97.3Very high93.6Very high0 Ų050.7 Ų50.70%028%0.281CS..EExtended strand (participates in β ladder)trans-90138172.4-55-74.8000109.9H21 A22 C23 H24 S97 S98 Y111H21-H109 AromaticContact CE1-NE2 3.84Å; H21-H109 AromaticContact CG-NE2 3.68Å; H21-H109 AromaticContact ND1-CD2 3.88Å; H21-H109 AromaticContact ND1-CE1 3.71Å; H21-H109 AromaticContact ND1-NE2 2.83Å; H21-H109 PolarHBondContact ND1-NE2 3.11Å; A22-H109 PolarHBondContact O-CD2 3.45Å; A22-H109 PolarHBondContact O-N 3.38Å; C23-H109 WeakPolarHBondContact CA-O 3.36Å; H24-H109 PolarHBondContact N-O 2.92Å; S97-H109 WeakPolarHBondContact O-CA 3.2Å; S98-H109 PolarHBondContact OG-CE1 3.09Å; S98-H109 PolarHBondContact OG-ND1 3.28Å; H109-Y111 HydrophobicContact CB-CE2 3.89Å
110F98Very high93.9Very high2 Ų250 Ų501%0.00928%0.278CS..EExtended strand (participates in β ladder)trans-124.3134.3-176.4-166.2-119.8000111.7H24 L26 F57 R96 S97 Q170 A174H24-F110 HydrophobicContact CB-CD2 4.33Å; L26-F110 HydrophobicContact CB-CE1 4.29Å; L26-F110 HydrophobicContact CB-CE2 4.26Å; L26-F110 HydrophobicContact CB-CZ 3.62Å; L26-F110 HydrophobicContact CD1-CZ 4.23Å; F57-F110 HydrophobicContact CB-CE2 4.28Å; F57-F110 HydrophobicContact CD1-CE2 4.32Å; F57-F110 HydrophobicContact CD2-CD2 4.38Å; F57-F110 AromaticContact CD2-CE2 3.34Å; F57-F110 HydrophobicContact CD2-CE2 3.34Å; F57-F110 AromaticContact CD2-CZ 3.8Å; F57-F110 HydrophobicContact CD2-CZ 3.8Å; F57-F110 HydrophobicContact CE1-CZ 4.3Å; F57-F110 AromaticContact CE2-CE2 3.58Å; F57-F110 HydrophobicContact CE2-CE2 3.58Å; F57-F110 AromaticContact CE2-CZ 3.51Å; F57-F110 HydrophobicContact CE2-CZ 3.51Å; F57-F110 AromaticContact CG-CE2 3.73Å; F57-F110 HydrophobicContact CG-CE2 3.73Å; F57-F110 HydrophobicContact CG-CZ 4.28Å; F57-F110 HydrophobicContact CZ-CE2 4.18Å; F57-F110 AromaticContact CZ-CZ 3.78Å; F57-F110 HydrophobicContact CZ-CZ 3.78Å; R96-F110 HydrophobicContact CB-CD1 4.32Å; R96-F110 PolarHBondContact N-O 3.49Å; S97-F110 PolarHBondContact N-O 3.34Å; S97-F110 PolarHBondContact O-N 2.91Å; F110-Q170 HydrophobicContact CB-CG 4.25Å; F110-Q170 HydrophobicContact CD1-CB 3.94Å; F110-Q170 HydrophobicContact CD1-CG 4.12Å; F110-Q170 HydrophobicContact CD2-CB 4.11Å; F110-Q170 HydrophobicContact CD2-CG 4.11Å; F110-Q170 HydrophobicContact CE1-CB 3.78Å; F110-Q170 HydrophobicContact CE1-CG 4.46Å; F110-Q170 WeakPolarHBondContact CE1-O 3.41Å; F110-Q170 HydrophobicContact CE2-CB 4Å; F110-Q170 HydrophobicContact CE2-CG 4.5Å; F110-Q170 HydrophobicContact CG-CB 4.07Å; F110-Q170 HydrophobicContact CG-CG 3.9Å; F110-Q170 HydrophobicContact CZ-CB 3.79Å; F110-A174 HydrophobicContact CE1-CB 3.91Å
111Y98.8Very high94.3Very high0 Ų053.6 Ų53.60%030%0.296CS..EExtended strand (participates in β ladder)trans-125.2152.9-179.2-65-106.1000109.9C23 H24 A25 L26 E70 L73 V90 D94 Y95 H109C23-Y111 HydrophobicContact CB-CE2 4.36Å; H24-Y111 PolarHBondContact O-N 3.11Å; A25-Y111 CarbonylContact C-O 3.53Å; A25-Y111 WeakPolarHBondContact CA-O 3.43Å; L26-Y111 PolarHBondContact N-O 3.48Å; E70-Y111 HydrophobicContact CG-CE1 4.09Å; E70-Y111 VanDerWaalsContact OE1-CE1 3.25Å; E70-Y111 WeakPolarHBondContact OE1-CE1 3.36Å; E70-Y111 PolarHBondContact OE1-OH 2.89Å; L73-Y111 HydrophobicContact CD2-CD1 4.25Å; L73-Y111 HydrophobicContact CD2-CD2 3.49Å; L73-Y111 VanDerWaalsContact CD2-CD2 3.49Å; L73-Y111 HydrophobicContact CD2-CE2 3.95Å; L73-Y111 HydrophobicContact CD2-CG 3.68Å; V90-Y111 HydrophobicContact CG1-CD1 3.62Å; V90-Y111 HydrophobicContact CG1-CG 3.81Å; D94-Y111 HydrophobicContact CB-CD1 4.22Å; D94-Y111 CarbonylContact O-C 3.6Å; D94-Y111 VanDerWaalsContact O-CA 3.22Å; D94-Y111 WeakPolarHBondContact O-CA 3.47Å; Y95-Y111 VanDerWaalsContact CA-CD1 3.49Å; Y95-Y111 HydrophobicContact CD2-CE1 4.25Å; Y95-Y111 HydrophobicContact CD2-CE2 4.27Å; Y95-Y111 AromaticContact CD2-CZ 3.96Å; Y95-Y111 HydrophobicContact CG-CE1 4.5Å; H109-Y111 HydrophobicContact CB-CE2 3.89Å
112A98.6Very high95.1Very high0 Ų054 Ų540%030%0.295CS..EExtended strand (participates in β ladder)trans-132.1114172.400000110.6L26 D94 R96 L178L26-A112 HydrophobicContact CB-CB 4.3Å; L26-A112 HydrophobicContact CD2-CB 4.41Å; L26-A112 CarbonylContact O-C 3.6Å; L26-A112 WeakPolarHBondContact O-CA 3.23Å; D94-A112 PolarHBondContact O-N 3.39Å; R96-A112 HydrophobicContact CG-CB 4Å; R96-A112 PolarHBondContact NH2-O 3.01Å; A112-L178 HydrophobicContact CB-CD1 3.83Å
113K98.7Very high96.2Very high38 Ų3849.5 Ų49.517%0.16526%0.264CS..EExtended strand (participates in β ladder)trans-108.1120.8-178.3-174.673.3-176.7-1670110.9L26 L27 Y28 F88 R89 V90 D94 L115L26-K113 PolarHBondContact O-N 2.66Å; L27-K113 HydrophobicContact CD2-CB 3.79Å; L27-K113 HydrophobicContact CD2-CG 4.46Å; Y28-K113 WeakPolarHBondContact CD1-O 3.4Å; Y28-K113 PolarHBondContact N-O 3.29Å; F88-K113 HydrophobicContact CD2-CG 4.38Å; R89-K113 VanDerWaalsContact O-CE 3.29Å; R89-K113 WeakPolarHBondContact O-CE 3.35Å; R89-K113 PolarHBondContact O-NZ 3.42Å; V90-K113 HydrophobicContact CG2-CB 4.21Å; V90-K113 HydrophobicContact CG2-CG 4.48Å; D94-K113 IonicContact OD1-NZ 2.81Å; D94-K113 WeakPolarHBondContact OD2-CD 3.36Å; D94-K113 IonicContact OD2-NZ 3.49Å; D94-K113 PolarHBondContact OD2-NZ 2.75Å; K113-L115 HydrophobicContact CG-CD2 3.73Å; K113-L115 HydrophobicContact CG-CG 4.39Å
114R98.6Very high97Very high145 Ų14549.1 Ų49.155%0.54725%0.247SC..EExtended strand (participates in β ladder)trans-80.4128169.1-167.4175.7176.6175.8-1110Y28 P30Y28-R114 HydrophobicContact CD1-CB 4.45Å; Y28-R114 HydrophobicContact CE1-CB 3.72Å; Y28-R114 HydrophobicContact CE1-CG 4.33Å; Y28-R114 HydrophobicContact CE2-CB 4.22Å; Y28-R114 HydrophobicContact CE2-CG 3.96Å; Y28-R114 CarbonylContact O-C 3.59Å; Y28-R114 WeakPolarHBondContact O-CA 3.27Å; P30-R114 VanDerWaalsContact CG-NH2 3.31Å
115L98.8Very high97.7Very high8 Ų847.5 Ų47.54%0.04224%0.243CC..  trans-115.8168.4175.7-58.3-177.7000110.5L27 Y28 A29 F88 K113 Q119 L120L27-L115 HydrophobicContact CB-CD1 4.19Å; Y28-L115 PolarHBondContact O-N 3.25Å; A29-L115 WeakPolarHBondContact CB-O 3.39Å; F88-L115 HydrophobicContact CB-CD2 3.91Å; F88-L115 HydrophobicContact CD1-CD1 4.12Å; F88-L115 HydrophobicContact CD1-CD2 3.74Å; F88-L115 HydrophobicContact CD2-CD2 4.03Å; F88-L115 HydrophobicContact CE1-CD1 3.85Å; F88-L115 HydrophobicContact CE1-CD2 4.25Å; F88-L115 HydrophobicContact CG-CD2 3.61Å; F88-L115 HydrophobicContact CZ-CD1 4.18Å; K113-L115 HydrophobicContact CG-CD2 3.73Å; K113-L115 HydrophobicContact CG-CG 4.39Å; L115-Q119 HydrophobicContact CB-CB 4.07Å; L115-Q119 HydrophobicContact CD1-CB 4.45Å; L115-L120 HydrophobicContact CD1-CB 4.46Å
116T98.7Very high97.9Very high72 Ų7240.9 Ų40.944%0.44223%0.225SC..  trans-72.8157.1158.672.70000109.8E118 Q119 L120T116-E118 PolarHBondContact O-N 3.05Å; T116-Q119 PolarHBondContact O-N 3.34Å; T116-Q119 VanDerWaalsContact OG1-CG 3.32Å; T116-Q119 WeakPolarHBondContact OG1-CG 3.18Å; T116-Q119 PolarHBondContact OG1-N 3.22Å; T116-Q119 VanDerWaalsContact OG1-N 3.11Å; T116-Q119 PolarHBondContact OG1-OE1 2.96Å; T116-L120 PolarHBondContact O-N 2.92Å; T116-L120 VanDerWaalsContact O-N 3.08Å
117L98.6Very high98.1Very high45 Ų4539.4 Ų39.424%0.23622%0.218CC..Hα-helixtrans-62.4-34.3176.6-17560.1000111.6A29 D31 A44 L120 L121A29-L117 HydrophobicContact CB-CB 4.33Å; A29-L117 HydrophobicContact CB-CD1 4.36Å; D31-L117 HydrophobicContact CB-CD1 4.4Å; A44-L117 HydrophobicContact CB-CD1 4.25Å; L117-L120 PolarHBondContact O-N 2.94Å; L117-L121 HydrophobicContact CG-CD1 4.05Å; L117-L121 HydrophobicContact CG-CG 4.45Å; L117-L121 WeakPolarHBondContact O-CB 3.4Å; L117-L121 VanDerWaalsContact O-CG 3.25Å; L117-L121 WeakPolarHBondContact O-CG 3.14Å; L117-L121 PolarHBondContact O-N 3.38Å
118E98.6Very high98.2Very high157 Ų15743.4 Ų43.473%0.73424%0.242SC*.Hα-helixtrans-62.6-46.1175.1-176.6-178.8-176.200112.1T116 L120 L121 A122T116-E118 PolarHBondContact O-N 3.05Å; E118-L120 VanDerWaalsContact C-N 3.33Å; E118-L120 PolarHBondContact O-N 3.41Å; E118-L121 PolarHBondContact O-N 2.91Å; E118-A122 WeakPolarHBondContact O-CB 3.08Å; E118-A122 PolarHBondContact O-N 2.82Å
119Q98.7Very high98.4Very high61 Ų6153.1 Ų53.129%0.28527%0.274SS..Hα-helixtrans-60.8-43.1175.4-76.4172.3-38.400111.5L115 T116 A122 V123L115-Q119 HydrophobicContact CB-CB 4.07Å; L115-Q119 HydrophobicContact CD1-CB 4.45Å; T116-Q119 PolarHBondContact O-N 3.34Å; T116-Q119 VanDerWaalsContact OG1-CG 3.32Å; T116-Q119 WeakPolarHBondContact OG1-CG 3.18Å; T116-Q119 PolarHBondContact OG1-N 3.22Å; T116-Q119 VanDerWaalsContact OG1-N 3.11Å; T116-Q119 PolarHBondContact OG1-OE1 2.96Å; Q119-A122 PolarHBondContact O-N 2.94Å; Q119-V123 WeakPolarHBondContact O-CG2 3.29Å; Q119-V123 PolarHBondContact O-N 2.84Å
120L98.8Very high98.4Very high0 Ų053.6 Ų53.60%028%0.278CS..Hα-helixtrans-66.4-40179.3-167.1147.3000111.9A29 A44 L46 L115 T116 L117 E118 V123 E124A29-L120 HydrophobicContact CB-CB 4.01Å; A29-L120 HydrophobicContact CB-CD1 3.78Å; A29-L120 HydrophobicContact CB-CG 4.5Å; A44-L120 HydrophobicContact CB-CD1 4.18Å; A44-L120 HydrophobicContact CB-CD2 3.84Å; L46-L120 HydrophobicContact CD1-CD1 4.44Å; L46-L120 HydrophobicContact CD1-CD2 4.13Å; L46-L120 HydrophobicContact CD1-CG 3.88Å; L46-L120 HydrophobicContact CD2-CD2 3.87Å; L46-L120 HydrophobicContact CD2-CG 4.46Å; L46-L120 HydrophobicContact CG-CD1 4.17Å; L46-L120 HydrophobicContact CG-CD2 3.94Å; L46-L120 HydrophobicContact CG-CG 3.98Å; L115-L120 HydrophobicContact CD1-CB 4.46Å; T116-L120 PolarHBondContact O-N 2.92Å; T116-L120 VanDerWaalsContact O-N 3.08Å; L117-L120 PolarHBondContact O-N 2.94Å; E118-L120 VanDerWaalsContact C-N 3.33Å; E118-L120 PolarHBondContact O-N 3.41Å; L120-V123 WeakPolarHBondContact O-CB 3.45Å; L120-V123 PolarHBondContact O-N 3.41Å; L120-E124 PolarHBondContact O-N 3.45Å; L120-E124 VanDerWaalsContact O-N 3.11Å
121L98.8Very high98.3Very high83 Ų8360.3 Ų60.344%0.43531%0.307SS..Hα-helixtrans-64.4-39.1173.2-76.2166.9000112.4L117 E118 V123 E124 A125L117-L121 HydrophobicContact CG-CD1 4.05Å; L117-L121 HydrophobicContact CG-CG 4.45Å; L117-L121 WeakPolarHBondContact O-CB 3.4Å; L117-L121 VanDerWaalsContact O-CG 3.25Å; L117-L121 WeakPolarHBondContact O-CG 3.14Å; L117-L121 PolarHBondContact O-N 3.38Å; E118-L121 PolarHBondContact O-N 2.91Å; L121-V123 VanDerWaalsContact C-N 3.32Å; L121-V123 PolarHBondContact O-N 2.84Å; L121-E124 PolarHBondContact O-N 2.99Å; L121-A125 WeakPolarHBondContact O-CB 3.25Å; L121-A125 PolarHBondContact O-N 3.41Å
122A98.7Very high98.2Very high46 Ų4660.9 Ų60.938%0.3831%0.31SS..Hα-helixtrans-63.5-39.117600000111.7A84 E118 Q119 A125 G126A84-A122 HydrophobicContact CB-CB 4.16Å; A84-A122 WeakPolarHBondContact CB-O 3.3Å; E118-A122 WeakPolarHBondContact O-CB 3.08Å; E118-A122 PolarHBondContact O-N 2.82Å; Q119-A122 PolarHBondContact O-N 2.94Å; A122-A125 PolarHBondContact O-N 2.99Å; A122-G126 PolarHBondContact O-N 3.2Å
123V98.7Very high98.2Very high0 Ų064.2 Ų64.20%033%0.326CS..Hα-helixtrans-58.5-51.8171.6166.10000110.8L46 L81 A84 F88 Q119 L120 L121 A125 G126 A127 L140L46-V123 HydrophobicContact CD1-CB 4.44Å; L46-V123 HydrophobicContact CD1-CG1 3.77Å; L81-V123 HydrophobicContact CB-CG1 4.14Å; L81-V123 HydrophobicContact CD1-CG1 4.07Å; L81-V123 HydrophobicContact CD2-CG1 4.28Å; L81-V123 HydrophobicContact CG-CG1 4.42Å; A84-V123 HydrophobicContact CB-CG2 4.22Å; F88-V123 HydrophobicContact CE1-CG2 3.71Å; F88-V123 HydrophobicContact CZ-CG2 4.26Å; Q119-V123 WeakPolarHBondContact O-CG2 3.29Å; Q119-V123 PolarHBondContact O-N 2.84Å; L120-V123 WeakPolarHBondContact O-CB 3.45Å; L120-V123 PolarHBondContact O-N 3.41Å; L121-V123 VanDerWaalsContact C-N 3.32Å; L121-V123 PolarHBondContact O-N 2.84Å; V123-A125 VanDerWaalsContact C-N 3.33Å; V123-A125 PolarHBondContact O-N 3.35Å; V123-G126 PolarHBondContact O-N 2.83Å; V123-A127 WeakPolarHBondContact O-CB 3.37Å; V123-A127 PolarHBondContact O-N 2.72Å; V123-L140 HydrophobicContact CG1-CD1 4.19Å
124E98.8Very high98.1Very high46 Ų4664.9 Ų64.922%0.21534%0.343CS..Hα-helixtrans-60.2-42.2179.2-70.3172.9128.100112.7L46 L120 L121 G126 L140 R142L46-E124 HydrophobicContact CD1-CG 4.25Å; L46-E124 HydrophobicContact CD2-CG 3.74Å; L46-E124 WeakPolarHBondContact CD2-OE1 3.41Å; L120-E124 PolarHBondContact O-N 3.45Å; L120-E124 VanDerWaalsContact O-N 3.11Å; L121-E124 PolarHBondContact O-N 2.99Å; E124-G126 VanDerWaalsContact C-N 3.31Å; E124-G126 PolarHBondContact O-N 2.83Å; E124-L140 HydrophobicContact CG-CD1 4.26Å; E124-R142 VanDerWaalsContact OE1-CG 3.26Å; E124-R142 WeakPolarHBondContact OE1-CG 3.34Å; E124-R142 IonicContact OE1-CZ 3.67Å; E124-R142 IonicContact OE1-NE 2.77Å; E124-R142 PolarHBondContact OE1-NE 2.84Å; E124-R142 IonicContact OE1-NH2 3.71Å; E124-R142 IonicContact OE2-CZ 3.39Å; E124-R142 IonicContact OE2-NE 3.29Å; E124-R142 PolarHBondContact OE2-NE 3.03Å; E124-R142 IonicContact OE2-NH2 2.66Å; E124-R142 PolarHBondContact OE2-NH2 3.43Å
125A98.4Very high98Very high74 Ų7463.7 Ų63.761%0.61235%0.347SS*.Hα-helixtrans-65.9-33.8179.400000112.7L121 A122 V123L121-A125 WeakPolarHBondContact O-CB 3.25Å; L121-A125 PolarHBondContact O-N 3.41Å; A122-A125 PolarHBondContact O-N 2.99Å; V123-A125 VanDerWaalsContact C-N 3.33Å; V123-A125 PolarHBondContact O-N 3.35Å
126G97.4Very high97.9Very high23 Ų2368.2 Ų68.224%0.23737%0.368CS..Hα-helixtrans-85.3-30.1-179.100000114.6A122 V123 E124 T128 R129A122-G126 PolarHBondContact O-N 3.2Å; V123-G126 PolarHBondContact O-N 2.83Å; E124-G126 VanDerWaalsContact C-N 3.31Å; E124-G126 PolarHBondContact O-N 2.83Å; G126-T128 VanDerWaalsContact C-N 3.26Å; G126-T128 PolarHBondContact O-N 2.95Å; G126-T128 VanDerWaalsContact O-N 3.13Å; G126-R129 PolarHBondContact O-N 2.86Å
127A97.7Very high97.9Very high7 Ų765 Ų656%0.05835%0.348CS..Hα-helixtrans-60.4-29.9-169.100000114.2V123 R129 A130 H133 L140V123-A127 WeakPolarHBondContact O-CB 3.37Å; V123-A127 PolarHBondContact O-N 2.72Å; A127-R129 PolarHBondContact O-N 3.35Å; A127-A130 VanDerWaalsContact O-CB 3.23Å; A127-A130 WeakPolarHBondContact O-CB 3.4Å; A127-A130 PolarHBondContact O-N 3.25Å; A127-A130 VanDerWaalsContact O-N 3.11Å; A127-H133 WeakPolarHBondContact O-CB 3.46Å; A127-L140 HydrophobicContact CB-CD1 3.45Å; A127-L140 VanDerWaalsContact CB-CD1 3.45Å; A127-L140 HydrophobicContact CB-CG 4.05Å
128T97.7Very high97.9Very high83 Ų8366.9 Ų66.951%0.50936%0.358SS..THydrogen-bonded Turntrans-69.1-10.2176.758.10000114.2G126 H133G126-T128 VanDerWaalsContact C-N 3.26Å; G126-T128 PolarHBondContact O-N 2.95Å; G126-T128 VanDerWaalsContact O-N 3.13Å; T128-H133 PolarHBondContact O-CD2 2.87Å
129R97.6Very high97.9Very high225 Ų22560.3 Ų60.385%0.84933%0.332SS*.THydrogen-bonded Turntrans-110.92.5175.6-55.9178.8-174.4177.81.5112.2G126 A127G126-R129 PolarHBondContact O-N 2.86Å; A127-R129 PolarHBondContact O-N 3.35Å
130A97.7Very high97.9Very high10 Ų1059.3 Ų59.38%0.08333%0.329CS..SBendtrans-66158.1176.900000110.6E80 A127 D132 H133E80-A130 VanDerWaalsContact O-CB 3.26Å; E80-A130 WeakPolarHBondContact O-CB 3.48Å; A127-A130 VanDerWaalsContact O-CB 3.23Å; A127-A130 WeakPolarHBondContact O-CB 3.4Å; A127-A130 PolarHBondContact O-N 3.25Å; A127-A130 VanDerWaalsContact O-N 3.11Å; A130-D132 PolarHBondContact O-N 2.76Å; A130-H133 WeakPolarHBondContact O-CB 3.3Å; A130-H133 PolarHBondContact O-N 3.22Å
131K96.8Very high97.9Very high143 Ų14361.8 Ų61.862%0.62234%0.344SS*.THydrogen-bonded Turntrans-55.8-39-176.1178.2-171.2159.1-161.10111.8E79E79-K131 PolarHBondContact O-N 3.33Å; E79-K131 IonicContact OE2-NZ 3.49Å; E79-K131 PolarHBondContact OE2-NZ 3.22Å
132D96.4Very high97.9Very high12 Ų1261.8 Ų61.86%0.06434%0.338CS..THydrogen-bonded Turntrans-95.61.4-171.1-54-29.9000113.6E79 E80 A130 G134 L135 E136 V137E79-D132 VanDerWaalsContact C-OD2 3.27Å; E79-D132 WeakPolarHBondContact CB-OD2 3.49Å; E80-D132 PolarHBondContact N-OD2 2.87Å; A130-D132 PolarHBondContact O-N 2.76Å; D132-G134 PolarHBondContact O-N 3.15Å; D132-L135 PolarHBondContact O-N 3.01Å; D132-L135 VanDerWaalsContact O-N 3.08Å; D132-E136 HydrophobicContact CB-CB 4.39Å; D132-E136 PolarHBondContact O-N 2.81Å; D132-V137 HydrophobicContact CB-CG2 4.32Å; D132-V137 PolarHBondContact O-N 2.84Å; D132-V137 VanDerWaalsContact O-N 3.12Å
133H97.5Very high97.9Very high70 Ų7059.8 Ų59.832%0.32432%0.321SS..BIsolated β-bridgetrans-67126.5178-172.470.1000111.7A127 T128 A130 V137A127-H133 WeakPolarHBondContact O-CB 3.46Å; T128-H133 PolarHBondContact O-CD2 2.87Å; A130-H133 WeakPolarHBondContact O-CB 3.3Å; A130-H133 PolarHBondContact O-N 3.22Å; H133-V137 WeakPolarHBondContact CA-O 3.49Å
134G97.3Very high97.8Very high52 Ų5260.8 Ų60.854%0.53633%0.328SS..THydrogen-bonded Turntrans811.4-174.800000114.1D132 V137D132-G134 PolarHBondContact O-N 3.15Å; G134-V137 PolarHBondContact N-O 3.36Å
135L97.2Very high97.7Very high120 Ų12059.3 Ų59.363%0.62832%0.321SS*.THydrogen-bonded Turntrans-115.1-95.2174.9-61.4176.7000109.4F51 D132 V137F51-L135 WeakPolarHBondContact CB-O 3.44Å; D132-L135 PolarHBondContact O-N 3.01Å; D132-L135 VanDerWaalsContact O-N 3.08Å; L135-V137 VanDerWaalsContact C-N 3.35Å
136E96.7Very high97.5Very high103 Ų10358.3 Ų58.348%0.48130%0.302SS..THydrogen-bonded Turntrans-75.6-27.4179.8-59.1-162.1-16500112.3R50 F51 D132R50-E136 CarbonylContact C-O 3.6Å; R50-E136 WeakPolarHBondContact CA-O 3.36Å; F51-E136 HydrophobicContact CD1-CB 4.37Å; F51-E136 PolarHBondContact N-O 3.36Å; D132-E136 HydrophobicContact CB-CB 4.39Å; D132-E136 PolarHBondContact O-N 2.81Å
137V98Very high97.4Very high4 Ų460.6 Ų60.62%0.02431%0.312CS..EExtended strand (participates in β ladder)trans-117.6121.1-177.8-1780000110.4Q48 E80 D132 H133 G134 L135Q48-V137 HydrophobicContact CB-CG1 4.16Å; E80-V137 HydrophobicContact CB-CG2 4.13Å; E80-V137 HydrophobicContact CG-CG2 3.93Å; D132-V137 HydrophobicContact CB-CG2 4.32Å; D132-V137 PolarHBondContact O-N 2.84Å; D132-V137 VanDerWaalsContact O-N 3.12Å; H133-V137 WeakPolarHBondContact CA-O 3.49Å; G134-V137 PolarHBondContact N-O 3.36Å; L135-V137 VanDerWaalsContact C-N 3.35Å
138L98.4Very high97.2Very high86 Ų8662.9 Ų62.945%0.4532%0.322SS..EExtended strand (participates in β ladder)trans-98.8-6.3-177.2-55.6-174.8000113.7M49 R50M49-L138 HydrophobicContact CB-CB 4.16Å; M49-L138 HydrophobicContact CG-CB 3.85Å; M49-L138 HydrophobicContact CG-CD1 4.17Å; M49-L138 HydrophobicContact CG-CG 4.46Å; M49-L138 PolarHBondContact O-N 2.85Å; R50-L138 WeakPolarHBondContact O-CD1 3.45Å
139G98.4Very high96.9Very high18 Ų1869.5 Ų69.519%0.18634%0.338CS..EExtended strand (participates in β ladder)trans148.6149.1172.600000113.6Q48 M49Q48-G139 WeakPolarHBondContact CA-O 3.33Å; M49-G139 PolarHBondContact N-O 2.95Å
140L98.8Very high96.6Very high40 Ų4064 Ų6421%0.20933%0.325CS..EExtended strand (participates in β ladder)trans-80.5146.4174.4-63.8179.9000111.3L46 M47 Q48 L81 V123 E124 A127L46-L140 HydrophobicContact CD1-CD1 4.39Å; M47-L140 WeakPolarHBondContact O-CA 3.49Å; Q48-L140 HydrophobicContact CB-CD2 3.85Å; L81-L140 HydrophobicContact CD2-CD1 4.15Å; L81-L140 HydrophobicContact CD2-CD2 3.83Å; V123-L140 HydrophobicContact CG1-CD1 4.19Å; E124-L140 HydrophobicContact CG-CD1 4.26Å; A127-L140 HydrophobicContact CB-CD1 3.45Å; A127-L140 VanDerWaalsContact CB-CD1 3.45Å; A127-L140 HydrophobicContact CB-CG 4.05Å
141V98.8Very high96.2Very high53 Ų5365.7 Ų65.732%0.32134%0.344SS..EExtended strand (participates in β ladder)trans-133.1145.7171.8-62.30000110M47 L55 F158M47-V141 HydrophobicContact CB-CG2 4.05Å; M47-V141 PolarHBondContact N-O 2.74Å; M47-V141 PolarHBondContact O-N 3.48Å; L55-V141 HydrophobicContact CD2-CG2 3.93Å; V141-F158 HydrophobicContact CG2-CE2 4.24Å; V141-F158 HydrophobicContact CG2-CZ 4.48Å
142R98.8Very high96Very high82 Ų8263 Ų6331%0.30934%0.339SS..EExtended strand (participates in β ladder)trans-88.2136.3169.1-66.4-174-179.8-161.6-0.2110.6D31 V45 L46 E124 P144D31-R142 IonicContact OD2-NH1 3.12Å; D31-R142 PolarHBondContact OD2-NH1 3.08Å; D31-R142 VanDerWaalsContact OD2-NH1 3.12Å; V45-R142 CarbonylContact O-C 3.58Å; V45-R142 VanDerWaalsContact O-CA 3.28Å; V45-R142 WeakPolarHBondContact O-CA 3.22Å; L46-R142 HydrophobicContact CD2-CG 4.09Å; E124-R142 VanDerWaalsContact OE1-CG 3.26Å; E124-R142 WeakPolarHBondContact OE1-CG 3.34Å; E124-R142 IonicContact OE1-CZ 3.67Å; E124-R142 IonicContact OE1-NE 2.77Å; E124-R142 PolarHBondContact OE1-NE 2.84Å; E124-R142 IonicContact OE1-NH2 3.71Å; E124-R142 IonicContact OE2-CZ 3.39Å; E124-R142 IonicContact OE2-NE 3.29Å; E124-R142 PolarHBondContact OE2-NE 3.03Å; E124-R142 IonicContact OE2-NH2 2.66Å; E124-R142 PolarHBondContact OE2-NH2 3.43Å; R142-P144 WeakPolarHBondContact O-CD 3.22Å
143V98.6Very high96Very high4 Ų462.9 Ų62.92%0.02434%0.341CS..  trans-73.2122.5172.3-173.70000109.6V45 M47 L145 L155 F158 L171V45-V143 HydrophobicContact CB-CB 4.06Å; V45-V143 HydrophobicContact CB-CG2 4Å; V45-V143 HydrophobicContact CG1-CB 4.46Å; V45-V143 HydrophobicContact CG1-CG2 3.9Å; V45-V143 PolarHBondContact O-N 3.39Å; M47-V143 HydrophobicContact CG-CG2 3.78Å; M47-V143 HydrophobicContact SD-CG2 3.94Å; V143-L145 HydrophobicContact CB-CD2 4.28Å; V143-L145 HydrophobicContact CG1-CD2 3.78Å; V143-L145 PolarHBondContact O-N 2.94Å; V143-L155 HydrophobicContact CG1-CD1 3.8Å; V143-F158 HydrophobicContact CB-CE1 4.28Å; V143-F158 HydrophobicContact CB-CZ 4.36Å; V143-F158 HydrophobicContact CG1-CD1 3.86Å; V143-F158 HydrophobicContact CG1-CE1 3.8Å; V143-F158 HydrophobicContact CG1-CG 4.45Å; V143-F158 HydrophobicContact CG1-CZ 4.35Å; V143-F158 HydrophobicContact CG2-CE1 3.87Å; V143-F158 HydrophobicContact CG2-CZ 3.84Å; V143-L171 HydrophobicContact CG1-CD1 4.49Å; V143-L171 HydrophobicContact CG1-CD2 4.14Å; V143-L171 HydrophobicContact CG2-CD1 4.2Å; V143-L171 HydrophobicContact CG2-CD2 4.37Å
144P97.7Very high95.9Very high22 Ų2260.2 Ų60.214%0.14333%0.333CS..  trans-78.999.2177.131-32.8000110.4R142 Y146 L155 F158R142-P144 WeakPolarHBondContact O-CD 3.22Å; P144-Y146 HydrophobicContact CB-CD1 4.47Å; P144-Y146 HydrophobicContact CB-CE1 3.83Å; P144-Y146 HydrophobicContact CB-CE2 3.96Å; P144-Y146 PolarHBondContact O-N 3.41Å; P144-L155 WeakPolarHBondContact O-CA 3.45Å; P144-L155 WeakPolarHBondContact O-CB 3.4Å; P144-L155 PolarHBondContact O-N 3.04Å; P144-F158 VanDerWaalsContact CD-CD2 3.49Å; P144-F158 HydrophobicContact CG-CB 3.78Å; P144-F158 HydrophobicContact CG-CD2 4.18Å; P144-F158 HydrophobicContact CG-CG 4.17Å
145L96.5Very high95.9Very high14 Ų1457.9 Ų57.97%0.07331%0.308CS..  trans-77.31.2-176.1-58.5-175.2000115.3Y43 V45 V143 L155 L175 L180 L181Y43-L145 HydrophobicContact CD2-CD1 4.5Å; V45-L145 HydrophobicContact CG2-CD1 4.08Å; V143-L145 HydrophobicContact CB-CD2 4.28Å; V143-L145 HydrophobicContact CG1-CD2 3.78Å; V143-L145 PolarHBondContact O-N 2.94Å; L145-L155 HydrophobicContact CD2-CD1 4.49Å; L145-L175 HydrophobicContact CD1-CD2 4.22Å; L145-L175 HydrophobicContact CD2-CD1 3.89Å; L145-L175 HydrophobicContact CD2-CD2 3.55Å; L145-L175 HydrophobicContact CD2-CG 4.4Å; L145-L180 HydrophobicContact CD1-CB 4.42Å; L145-L181 HydrophobicContact CB-CD2 4.12Å; L145-L181 HydrophobicContact CD2-CD2 4.28Å
146Y94.2Very high95.8Very high54 Ų5453.2 Ų53.221%0.21229%0.285CS..  trans-95.216017650.3-96.6000111.2L35 I39 L41 P144 L148 G154 L155L35-Y146 HydrophobicContact CD2-CD2 4.29Å; L35-Y146 HydrophobicContact CD2-CE1 4.07Å; L35-Y146 HydrophobicContact CD2-CE2 3.61Å; L35-Y146 VanDerWaalsContact CD2-CZ 3.49Å; I39-Y146 HydrophobicContact CG2-CD1 4.41Å; I39-Y146 HydrophobicContact CG2-CD2 4.33Å; I39-Y146 HydrophobicContact CG2-CG 3.86Å; L41-Y146 HydrophobicContact CD2-CD1 3.95Å; L41-Y146 HydrophobicContact CD2-CE1 3.61Å; P144-Y146 HydrophobicContact CB-CD1 4.47Å; P144-Y146 HydrophobicContact CB-CE1 3.83Å; P144-Y146 HydrophobicContact CB-CE2 3.96Å; P144-Y146 PolarHBondContact O-N 3.41Å; Y146-L148 HydrophobicContact CD2-CD2 3.98Å; Y146-L148 HydrophobicContact CE2-CD2 4.09Å; Y146-G154 CarbonylContact O-C 3.55Å; Y146-G154 WeakPolarHBondContact O-CA 3.28Å; Y146-L155 PolarHBondContact O-N 3.48Å
147T95Very high95.8Very high71 Ų7151.7 Ų51.744%0.43628%0.283SS..BIsolated β-bridgetrans-116.7129.9166.6-56.20000108.7G153 P156T147-G153 CarbonylContact C-O 3.51Å; T147-G153 WeakPolarHBondContact CA-O 3.25Å; T147-P156 HydrophobicContact CG2-CG 3.84Å
148L93.6Very high95.9Very high55 Ų5552.5 Ų52.529%0.28829%0.286SS..  trans-72.4169.2177.4-61.8-173.4000111.2L35 I39 Y146 D150 G151 G153L35-L148 HydrophobicContact CD2-CD2 4.45Å; I39-L148 HydrophobicContact CD1-CD2 3.59Å; Y146-L148 HydrophobicContact CD2-CD2 3.98Å; Y146-L148 HydrophobicContact CE2-CD2 4.09Å; L148-D150 WeakPolarHBondContact CB-OD1 3.4Å; L148-D150 PolarHBondContact O-N 3.16Å; L148-G151 PolarHBondContact O-N 3.4Å; L148-G153 PolarHBondContact N-O 2.84Å
149R91.6Very high95.8Very high221 Ų22148.7 Ų48.783%0.83427%0.266SS*.THydrogen-bonded Turntrans-63-21.9-176.3-68.5-176.3179.8-174.6-2.8114.1G151R149-G151 PolarHBondContact O-N 2.82Å
150D91.1Very high95.7Very high109 Ų10952.6 Ų52.658%0.58328%0.279SS*.THydrogen-bonded Turntrans-72.7-8.7174.763.10.9000112.9L148 V152 G153L148-D150 WeakPolarHBondContact CB-OD1 3.4Å; L148-D150 PolarHBondContact O-N 3.16Å; D150-V152 PolarHBondContact O-N 3.35Å; D150-V152 PolarHBondContact OD1-N 3.26Å; D150-G153 PolarHBondContact OD1-N 3.38Å
151G89.9Confident95.7Very high47 Ų4754.3 Ų54.349%0.48529%0.289SS..SBendtrans76.90.9-178.600000114.4L148 R149L148-G151 PolarHBondContact O-N 3.4Å; R149-G151 PolarHBondContact O-N 2.82Å
152V92.3Very high95.7Very high85 Ų8555.7 Ų55.752%0.51530%0.301SS..SBendtrans-125.4-40.2-172.2-1770000111.6D150 P156 T157D150-V152 PolarHBondContact O-N 3.35Å; D150-V152 PolarHBondContact OD1-N 3.26Å; V152-P156 WeakPolarHBondContact O-CB 3.45Å; V152-T157 PolarHBondContact O-N 2.7Å; V152-T157 PolarHBondContact O-OG1 3.15Å
153G95.3Very high95.6Very high10 Ų1053 Ų5310%0.10329%0.292CS..THydrogen-bonded Turntrans-66.9145.8-179.300000112.7T147 L148 D150T147-G153 CarbonylContact C-O 3.51Å; T147-G153 WeakPolarHBondContact CA-O 3.25Å; L148-G153 PolarHBondContact N-O 2.84Å; D150-G153 PolarHBondContact OD1-N 3.38Å
154G96.6Very high95.4Very high15 Ų1555.5 Ų55.516%0.15530%0.304CS..BIsolated β-bridgetrans94.8-132.9-176.400000112.1Y146 P156 T157 F158Y146-G154 CarbonylContact O-C 3.55Å; Y146-G154 WeakPolarHBondContact O-CA 3.28Å; G154-P156 VanDerWaalsContact C-CD 3.43Å; G154-T157 PolarHBondContact O-N 2.68Å; G154-F158 PolarHBondContact O-N 3.16Å
155L96.3Very high95Very high3 Ų357.7 Ų57.72%0.01633%0.331CS..Hα-helixtrans-54.3-44.2-175.6-171.559.1000113.7V143 P144 L145 Y146 F158 L159 L175 L181 L189V143-L155 HydrophobicContact CG1-CD1 3.8Å; P144-L155 WeakPolarHBondContact O-CA 3.45Å; P144-L155 WeakPolarHBondContact O-CB 3.4Å; P144-L155 PolarHBondContact O-N 3.04Å; L145-L155 HydrophobicContact CD2-CD1 4.49Å; Y146-L155 PolarHBondContact O-N 3.48Å; L155-F158 WeakPolarHBondContact O-CB 3.46Å; L155-F158 PolarHBondContact O-N 2.85Å; L155-L159 HydrophobicContact CD1-CD1 4.14Å; L155-L159 HydrophobicContact CD1-CD2 4.5Å; L155-L159 HydrophobicContact CD1-CG 4.08Å; L155-L159 HydrophobicContact CG-CD1 3.91Å; L155-L159 HydrophobicContact CG-CG 4.32Å; L155-L159 VanDerWaalsContact O-CG 3.31Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.12Å; L155-L175 HydrophobicContact CD1-CD1 4.47Å; L155-L175 HydrophobicContact CD2-CD1 4.45Å; L155-L181 HydrophobicContact CD2-CD1 3.87Å; L155-L181 HydrophobicContact CD2-CD2 3.81Å; L155-L189 HydrophobicContact CD2-CD1 4.17Å
156P95.4Very high94.7Very high22 Ų2258.4 Ų58.414%0.14334%0.337CS..Hα-helixtrans-60.1-51.3-179.3-16.426.9000111.6T147 V152 G154 F158 L159 E160 L189T147-P156 HydrophobicContact CG2-CG 3.84Å; V152-P156 WeakPolarHBondContact O-CB 3.45Å; G154-P156 VanDerWaalsContact C-CD 3.43Å; P156-F158 VanDerWaalsContact C-N 3.29Å; P156-F158 PolarHBondContact O-N 3.28Å; P156-L159 PolarHBondContact O-N 3.16Å; P156-L159 VanDerWaalsContact O-N 3.16Å; P156-E160 PolarHBondContact O-N 2.93Å; P156-L189 HydrophobicContact CB-CD2 3.7Å; P156-L189 HydrophobicContact CG-CD2 3.63Å
157T97.4Very high94.7Very high70 Ų7056 Ų5643%0.42933%0.328SS..Hα-helixtrans-61-37.9176.2-59.10000112.2V152 G154 L159 E160V152-T157 PolarHBondContact O-N 2.7Å; V152-T157 PolarHBondContact O-OG1 3.15Å; G154-T157 PolarHBondContact O-N 2.68Å; T157-L159 VanDerWaalsContact C-N 3.28Å; T157-L159 PolarHBondContact O-N 3.44Å; T157-E160 WeakPolarHBondContact O-CB 3.29Å; T157-E160 PolarHBondContact O-N 3.01Å
158F98.4Very high94.7Very high21 Ų2154.3 Ų54.39%0.09231%0.314CS..Hα-helixtrans-60.4-40.2177.4-177.4-91.8000111.7M47 L55 V141 V143 P144 G154 L155 P156 E160 N161 F163 L171M47-F158 HydrophobicContact SD-CE1 3.85Å; M47-F158 HydrophobicContact SD-CZ 3.84Å; L55-F158 HydrophobicContact CD1-CE1 4.4Å; L55-F158 HydrophobicContact CD1-CE2 3.93Å; L55-F158 HydrophobicContact CD1-CZ 3.77Å; V141-F158 HydrophobicContact CG2-CE2 4.24Å; V141-F158 HydrophobicContact CG2-CZ 4.48Å; V143-F158 HydrophobicContact CB-CE1 4.28Å; V143-F158 HydrophobicContact CB-CZ 4.36Å; V143-F158 HydrophobicContact CG1-CD1 3.86Å; V143-F158 HydrophobicContact CG1-CE1 3.8Å; V143-F158 HydrophobicContact CG1-CG 4.45Å; V143-F158 HydrophobicContact CG1-CZ 4.35Å; V143-F158 HydrophobicContact CG2-CE1 3.87Å; V143-F158 HydrophobicContact CG2-CZ 3.84Å; P144-F158 VanDerWaalsContact CD-CD2 3.49Å; P144-F158 HydrophobicContact CG-CB 3.78Å; P144-F158 HydrophobicContact CG-CD2 4.18Å; P144-F158 HydrophobicContact CG-CG 4.17Å; G154-F158 PolarHBondContact O-N 3.16Å; L155-F158 WeakPolarHBondContact O-CB 3.46Å; L155-F158 PolarHBondContact O-N 2.85Å; P156-F158 VanDerWaalsContact C-N 3.29Å; P156-F158 PolarHBondContact O-N 3.28Å; F158-E160 PolarHBondContact O-N 2.86Å; F158-N161 WeakPolarHBondContact O-CB 3.43Å; F158-N161 PolarHBondContact O-N 2.73Å; F158-N161 VanDerWaalsContact O-N 3.15Å; F158-N161 PolarHBondContact O-ND2 2.93Å; F158-F163 HydrophobicContact CD1-CZ 4.01Å; F158-F163 AromaticContact CE1-CE1 3.89Å; F158-F163 HydrophobicContact CE1-CE1 3.89Å; F158-F163 AromaticContact CE1-CZ 3.74Å; F158-F163 HydrophobicContact CE1-CZ 3.74Å; F158-F163 HydrophobicContact CZ-CE1 4.47Å; F158-F163 HydrophobicContact CZ-CZ 4.49Å; F158-F163 WeakPolarHBondContact O-CZ 3.22Å; F158-L171 HydrophobicContact CD1-CD2 4.46Å; F158-L171 HydrophobicContact CE1-CD2 3.99Å
159L97.4Very high94.5Very high6 Ų655.5 Ų55.53%0.03132%0.318CS..THydrogen-bonded Turntrans-73-8.3-179.4-68.2170.5000114.7L155 P156 T157 R168 L171 L172 L189L155-L159 HydrophobicContact CD1-CD1 4.14Å; L155-L159 HydrophobicContact CD1-CD2 4.5Å; L155-L159 HydrophobicContact CD1-CG 4.08Å; L155-L159 HydrophobicContact CG-CD1 3.91Å; L155-L159 HydrophobicContact CG-CG 4.32Å; L155-L159 VanDerWaalsContact O-CG 3.31Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.12Å; P156-L159 PolarHBondContact O-N 3.16Å; P156-L159 VanDerWaalsContact O-N 3.16Å; T157-L159 VanDerWaalsContact C-N 3.28Å; T157-L159 PolarHBondContact O-N 3.44Å; L159-R168 HydrophobicContact CD2-CG 4.25Å; L159-R168 PolarHBondContact O-NE 3.3Å; L159-R168 VanDerWaalsContact O-NE 3.12Å; L159-L171 HydrophobicContact CD2-CD2 4.04Å; L159-L172 HydrophobicContact CD1-CD2 3.84Å; L159-L172 HydrophobicContact CD2-CD2 4.11Å; L159-L172 HydrophobicContact CD2-CG 4.42Å; L159-L189 HydrophobicContact CD1-CD1 3.7Å; L159-L189 HydrophobicContact CD1-CD2 4.21Å
160E97.1Very high94.6Very high100 Ų10045.2 Ų45.247%0.46728%0.279SS..THydrogen-bonded Turntrans-86.2-5.4171.3-59-60.2129.600112.6P156 T157 F158 P192P156-E160 PolarHBondContact O-N 2.93Å; T157-E160 WeakPolarHBondContact O-CB 3.29Å; T157-E160 PolarHBondContact O-N 3.01Å; F158-E160 PolarHBondContact O-N 2.86Å; E160-P192 WeakPolarHBondContact OE1-CG 3.49Å; E160-P192 WeakPolarHBondContact OE2-CG 3.45Å
161N98.4Very high94.8Very high77 Ų7740 Ų4041%0.41225%0.252SS..SBendtrans-67.3165.7172.5-75.7-83.1000111.6L55 F158 F163L55-N161 HydrophobicContact CD1-CB 3.63Å; L55-N161 HydrophobicContact CG-CB 4.47Å; F158-N161 WeakPolarHBondContact O-CB 3.43Å; F158-N161 PolarHBondContact O-N 2.73Å; F158-N161 VanDerWaalsContact O-N 3.15Å; F158-N161 PolarHBondContact O-ND2 2.93Å; N161-F163 HydrophobicContact CB-CE2 4.09Å; N161-F163 HydrophobicContact CB-CZ 4.42Å; N161-F163 WeakPolarHBondContact O-CD2 3.42Å; N161-F163 VanDerWaalsContact O-CE2 3.24Å; N161-F163 WeakPolarHBondContact O-CE2 3.41Å
162S98.1Very high95Very high82 Ų8238.8 Ų38.857%0.57323%0.234SC*.  trans-79.4122.9173.1-66.90000111R54 L55R54-S162 WeakPolarHBondContact CA-O 3.42Å; L55-S162 PolarHBondContact N-O 3.24Å
163F97Very high94.9Very high26 Ų2637.4 Ų37.411%0.11422%0.222CC..BIsolated β-bridgetrans-110.2148.5178.3-66.3-94.3000111.6M47 L55 F158 N161 R168M47-F163 HydrophobicContact CE-CD1 3.86Å; M47-F163 HydrophobicContact CE-CE1 3.84Å; M47-F163 HydrophobicContact SD-CE1 3.9Å; L55-F163 HydrophobicContact CB-CD1 3.79Å; L55-F163 HydrophobicContact CB-CE1 3.9Å; L55-F163 HydrophobicContact CB-CG 4.45Å; L55-F163 HydrophobicContact CD1-CE1 4.03Å; L55-F163 HydrophobicContact CD1-CZ 4.09Å; L55-F163 WeakPolarHBondContact O-CA 3.34Å; F158-F163 HydrophobicContact CD1-CZ 4.01Å; F158-F163 AromaticContact CE1-CE1 3.89Å; F158-F163 HydrophobicContact CE1-CE1 3.89Å; F158-F163 AromaticContact CE1-CZ 3.74Å; F158-F163 HydrophobicContact CE1-CZ 3.74Å; F158-F163 HydrophobicContact CZ-CE1 4.47Å; F158-F163 HydrophobicContact CZ-CZ 4.49Å; F158-F163 WeakPolarHBondContact O-CZ 3.22Å; N161-F163 HydrophobicContact CB-CE2 4.09Å; N161-F163 HydrophobicContact CB-CZ 4.42Å; N161-F163 WeakPolarHBondContact O-CD2 3.42Å; N161-F163 VanDerWaalsContact O-CE2 3.24Å; N161-F163 WeakPolarHBondContact O-CE2 3.41Å; F163-R168 HydrophobicContact CB-CB 3.87Å; F163-R168 HydrophobicContact CD1-CB 4.15Å; F163-R168 HydrophobicContact CD2-CB 3.87Å; F163-R168 HydrophobicContact CD2-CG 4Å; F163-R168 HydrophobicContact CE2-CB 4.5Å; F163-R168 HydrophobicContact CE2-CG 4.23Å; F163-R168 HydrophobicContact CG-CB 3.69Å; F163-R168 HydrophobicContact CG-CG 4.3Å
164I94.8Very high94.7Very high55 Ų5537.1 Ų37.128%0.28222%0.218SC..  trans-80135.1173.7-172.459.6000110.7R54 L55 S166 A167R54-I164 HydrophobicContact CB-CB 4.15Å; L55-I164 PolarHBondContact O-N 2.79Å; I164-S166 PolarHBondContact O-N 2.84Å; I164-A167 HydrophobicContact CG2-CB 4.07Å; I164-A167 WeakPolarHBondContact O-CB 3.48Å; I164-A167 PolarHBondContact O-N 2.88Å
165G89.3Confident94.5Very high68 Ų6836.4 Ų36.470%0.70121%0.211SC*.THydrogen-bonded Turntrans49.5-122.7171.400000112.8
166S88.8Confident94.3Very high29 Ų2942.3 Ų42.320%0.20324%0.238CC..THydrogen-bonded Turntrans-98.115.5178.6-56.80000113.8A4 I164 R168 E169 Q170A4-S166 WeakPolarHBondContact CB-OG 3.34Å; I164-S166 PolarHBondContact O-N 2.84Å; S166-R168 PolarHBondContact O-N 2.83Å; S166-E169 WeakPolarHBondContact CA-OE2 3.35Å; S166-E169 PolarHBondContact O-N 2.98Å; S166-Q170 WeakPolarHBondContact O-CB 3.46Å; S166-Q170 VanDerWaalsContact O-CG 3.25Å; S166-Q170 WeakPolarHBondContact O-CG 3.37Å; S166-Q170 PolarHBondContact O-N 3.33Å
167A94.3Very high93.9Very high3 Ų346.2 Ų46.23%0.02526%0.258CS..Hα-helixtrans-62.4-32.7-17400000112.6M47 F57 I164 L171M47-A167 HydrophobicContact CE-CB 4.3Å; F57-A167 HydrophobicContact CD2-CB 4.21Å; F57-A167 HydrophobicContact CE2-CB 4.44Å; F57-A167 WeakPolarHBondContact CE2-O 3.45Å; I164-A167 HydrophobicContact CG2-CB 4.07Å; I164-A167 WeakPolarHBondContact O-CB 3.48Å; I164-A167 PolarHBondContact O-N 2.88Å; A167-L171 WeakPolarHBondContact O-CB 3.41Å; A167-L171 PolarHBondContact O-N 3.11Å
168R94.8Very high93.6Very high36 Ų3644.9 Ų44.914%0.13625%0.248CC..Hα-helixtrans-66.9-46.7175.9-173.5175.8173.3-83.2-0.4111.5L159 F163 S166 L171 L172L159-R168 HydrophobicContact CD2-CG 4.25Å; L159-R168 PolarHBondContact O-NE 3.3Å; L159-R168 VanDerWaalsContact O-NE 3.12Å; F163-R168 HydrophobicContact CB-CB 3.87Å; F163-R168 HydrophobicContact CD1-CB 4.15Å; F163-R168 HydrophobicContact CD2-CB 3.87Å; F163-R168 HydrophobicContact CD2-CG 4Å; F163-R168 HydrophobicContact CE2-CB 4.5Å; F163-R168 HydrophobicContact CE2-CG 4.23Å; F163-R168 HydrophobicContact CG-CB 3.69Å; F163-R168 HydrophobicContact CG-CG 4.3Å; S166-R168 PolarHBondContact O-N 2.83Å; R168-L171 WeakPolarHBondContact O-CB 3.34Å; R168-L171 PolarHBondContact O-N 3.46Å; R168-L172 WeakPolarHBondContact O-CG 3.19Å; R168-L172 PolarHBondContact O-N 2.8Å; R168-L172 VanDerWaalsContact O-N 3.08Å
169E90.9Very high93.2Very high80 Ų8046.1 Ų46.137%0.37427%0.266SS..Hα-helixtrans-65.3-44.3177.9-67.965.6-141.100110.8S166 L171 L172 E173S166-E169 WeakPolarHBondContact CA-OE2 3.35Å; S166-E169 PolarHBondContact O-N 2.98Å; E169-L171 VanDerWaalsContact C-N 3.3Å; E169-L171 PolarHBondContact O-N 2.91Å; E169-L172 PolarHBondContact O-N 2.68Å; E169-L172 VanDerWaalsContact O-N 3.15Å; E169-E173 WeakPolarHBondContact O-CB 3.36Å; E169-E173 WeakPolarHBondContact O-CG 3.44Å; E169-E173 PolarHBondContact O-N 3.13Å
170Q92.9Very high92.8Very high6 Ų645.9 Ų45.93%0.02827%0.265CS..Hα-helixtrans-57.4-41.3174.6-75.7170.5-21.400112.4F57 F110 S166 A174F57-Q170 HydrophobicContact CE2-CB 4.17Å; F110-Q170 HydrophobicContact CB-CG 4.25Å; F110-Q170 HydrophobicContact CD1-CB 3.94Å; F110-Q170 HydrophobicContact CD1-CG 4.12Å; F110-Q170 HydrophobicContact CD2-CB 4.11Å; F110-Q170 HydrophobicContact CD2-CG 4.11Å; F110-Q170 HydrophobicContact CE1-CB 3.78Å; F110-Q170 HydrophobicContact CE1-CG 4.46Å; F110-Q170 WeakPolarHBondContact CE1-O 3.41Å; F110-Q170 HydrophobicContact CE2-CB 4Å; F110-Q170 HydrophobicContact CE2-CG 4.5Å; F110-Q170 HydrophobicContact CG-CB 4.07Å; F110-Q170 HydrophobicContact CG-CG 3.9Å; F110-Q170 HydrophobicContact CZ-CB 3.79Å; S166-Q170 WeakPolarHBondContact O-CB 3.46Å; S166-Q170 VanDerWaalsContact O-CG 3.25Å; S166-Q170 WeakPolarHBondContact O-CG 3.37Å; S166-Q170 PolarHBondContact O-N 3.33Å; Q170-A174 WeakPolarHBondContact O-CB 3.46Å; Q170-A174 PolarHBondContact O-N 2.8Å
171L95.6Very high92.2Very high0 Ų042 Ų420%025%0.247CC..Hα-helixtrans-60.7-52.5173.8176.863.3000110.7L26 V45 M47 F57 V143 F158 L159 A167 R168 E169 E173 A174 L175L26-L171 HydrophobicContact CD1-CD1 4.19Å; V45-L171 HydrophobicContact CG1-CD1 4.33Å; M47-L171 HydrophobicContact SD-CD2 3.99Å; F57-L171 HydrophobicContact CE2-CB 4.17Å; F57-L171 HydrophobicContact CZ-CB 3.82Å; F57-L171 HydrophobicContact CZ-CD1 3.95Å; F57-L171 HydrophobicContact CZ-CG 4.44Å; V143-L171 HydrophobicContact CG1-CD1 4.49Å; V143-L171 HydrophobicContact CG1-CD2 4.14Å; V143-L171 HydrophobicContact CG2-CD1 4.2Å; V143-L171 HydrophobicContact CG2-CD2 4.37Å; F158-L171 HydrophobicContact CD1-CD2 4.46Å; F158-L171 HydrophobicContact CE1-CD2 3.99Å; L159-L171 HydrophobicContact CD2-CD2 4.04Å; A167-L171 WeakPolarHBondContact O-CB 3.41Å; A167-L171 PolarHBondContact O-N 3.11Å; R168-L171 WeakPolarHBondContact O-CB 3.34Å; R168-L171 PolarHBondContact O-N 3.46Å; E169-L171 VanDerWaalsContact C-N 3.3Å; E169-L171 PolarHBondContact O-N 2.91Å; L171-E173 PolarHBondContact O-N 3.24Å; L171-A174 PolarHBondContact O-N 2.61Å; L171-L175 HydrophobicContact CD1-CD1 3.91Å; L171-L175 HydrophobicContact CD1-CD2 4.35Å; L171-L175 HydrophobicContact CD1-CG 3.94Å; L171-L175 HydrophobicContact CG-CD1 3.92Å; L171-L175 HydrophobicContact CG-CG 4.3Å; L171-L175 WeakPolarHBondContact O-CB 3.4Å; L171-L175 WeakPolarHBondContact O-CG 3.46Å; L171-L175 PolarHBondContact O-N 2.81Å
172L93.3Very high90.8Very high20 Ų2044.4 Ų44.411%0.10526%0.256CS..Hα-helixtrans-61.9-44.8-177-69.9172.8000112.4L159 R168 E169 L175 Q176L159-L172 HydrophobicContact CD1-CD2 3.84Å; L159-L172 HydrophobicContact CD2-CD2 4.11Å; L159-L172 HydrophobicContact CD2-CG 4.42Å; R168-L172 WeakPolarHBondContact O-CG 3.19Å; R168-L172 PolarHBondContact O-N 2.8Å; R168-L172 VanDerWaalsContact O-N 3.08Å; E169-L172 PolarHBondContact O-N 2.68Å; E169-L172 VanDerWaalsContact O-N 3.15Å; L172-L175 PolarHBondContact O-N 3.38Å; L172-Q176 PolarHBondContact O-N 2.73Å; L172-Q176 VanDerWaalsContact O-N 3.08Å
173E90Very high89Confident57 Ų5746.8 Ų46.827%0.26627%0.273SS..Hα-helixtrans-59.8-49.1175.9-73.1-178.9-178.200111H99 E169 L171 L175 Q176 D177H99-E173 IonicContact CE1-OE2 3.51Å; E169-E173 WeakPolarHBondContact O-CB 3.36Å; E169-E173 WeakPolarHBondContact O-CG 3.44Å; E169-E173 PolarHBondContact O-N 3.13Å; L171-E173 PolarHBondContact O-N 3.24Å; E173-L175 PolarHBondContact O-N 3.48Å; E173-Q176 WeakPolarHBondContact O-CB 3.28Å; E173-Q176 PolarHBondContact O-N 2.89Å; E173-D177 WeakPolarHBondContact O-CB 3.48Å; E173-D177 PolarHBondContact O-N 3.48Å
174A92.4Very high87.1Confident3 Ų348.1 Ų48.13%0.02529%0.294CS..Hα-helixtrans-66.9-37.3-179.900000113.1L26 F110 Q170 L171 Q176 L178L26-A174 HydrophobicContact CD1-CB 3.76Å; F110-A174 HydrophobicContact CE1-CB 3.91Å; Q170-A174 WeakPolarHBondContact O-CB 3.46Å; Q170-A174 PolarHBondContact O-N 2.8Å; L171-A174 PolarHBondContact O-N 2.61Å; A174-Q176 VanDerWaalsContact C-N 3.26Å; A174-Q176 PolarHBondContact O-N 3.37Å; A174-L178 HydrophobicContact CB-CD1 4.32Å; A174-L178 WeakPolarHBondContact O-CB 3.41Å; A174-L178 VanDerWaalsContact O-CG 3.27Å; A174-L178 WeakPolarHBondContact O-CG 3.31Å; A174-L178 PolarHBondContact O-N 2.86Å
175L92.8Very high85.6Confident0 Ų047.8 Ų47.80%030%0.297CS..Hα-helixtrans-61.8-36.4174.9-72.2-179.9000111.9L145 L155 L171 L172 E173 L180 L181L145-L175 HydrophobicContact CD1-CD2 4.22Å; L145-L175 HydrophobicContact CD2-CD1 3.89Å; L145-L175 HydrophobicContact CD2-CD2 3.55Å; L145-L175 HydrophobicContact CD2-CG 4.4Å; L155-L175 HydrophobicContact CD1-CD1 4.47Å; L155-L175 HydrophobicContact CD2-CD1 4.45Å; L171-L175 HydrophobicContact CD1-CD1 3.91Å; L171-L175 HydrophobicContact CD1-CD2 4.35Å; L171-L175 HydrophobicContact CD1-CG 3.94Å; L171-L175 HydrophobicContact CG-CD1 3.92Å; L171-L175 HydrophobicContact CG-CG 4.3Å; L171-L175 WeakPolarHBondContact O-CB 3.4Å; L171-L175 WeakPolarHBondContact O-CG 3.46Å; L171-L175 PolarHBondContact O-N 2.81Å; L172-L175 PolarHBondContact O-N 3.38Å; E173-L175 PolarHBondContact O-N 3.48Å; L175-L180 HydrophobicContact CD2-CB 3.87Å; L175-L180 HydrophobicContact CD2-CD1 3.92Å; L175-L180 HydrophobicContact CD2-CG 4.47Å; L175-L180 PolarHBondContact O-N 3.47Å; L175-L181 HydrophobicContact CB-CD1 3.95Å; L175-L181 HydrophobicContact CB-CG 4.09Å; L175-L181 HydrophobicContact CD1-CD1 4.01Å; L175-L181 HydrophobicContact CD1-CG 4.36Å
176Q90.3Very high84.3Confident128 Ų12846.4 Ų46.460%0.59827%0.273SS*.Hα-helixtrans-71.7-55.7175.4-174.8172.3700111.6L172 E173 A174 L178 G179 I186L172-Q176 PolarHBondContact O-N 2.73Å; L172-Q176 VanDerWaalsContact O-N 3.08Å; E173-Q176 WeakPolarHBondContact O-CB 3.28Å; E173-Q176 PolarHBondContact O-N 2.89Å; A174-Q176 VanDerWaalsContact C-N 3.26Å; A174-Q176 PolarHBondContact O-N 3.37Å; Q176-L178 VanDerWaalsContact C-N 3.3Å; Q176-L178 PolarHBondContact O-N 3.37Å; Q176-G179 PolarHBondContact O-N 2.92Å; Q176-I186 HydrophobicContact CB-CD1 3.69Å; Q176-I186 HydrophobicContact CG-CD1 4.21Å
177D88.8Confident82.7Confident104 Ų10450.5 Ų50.556%0.55630%0.301SS*.Hα-helixtrans-63.8-35.8-173.1-73.7-7000112.4E173 G179E173-D177 WeakPolarHBondContact O-CB 3.48Å; E173-D177 PolarHBondContact O-N 3.48Å; D177-G179 VanDerWaalsContact C-N 3.31Å
178L90.9Very high80.8Confident42 Ų4253.3 Ų53.322%0.2233%0.331CS..THydrogen-bonded Turntrans-86.4-1.2178.3-61170.9000113Y28 A112 A174 Q176 L180Y28-L178 HydrophobicContact CE1-CD1 3.92Å; A112-L178 HydrophobicContact CB-CD1 3.83Å; A174-L178 HydrophobicContact CB-CD1 4.32Å; A174-L178 WeakPolarHBondContact O-CB 3.41Å; A174-L178 VanDerWaalsContact O-CG 3.27Å; A174-L178 WeakPolarHBondContact O-CG 3.31Å; A174-L178 PolarHBondContact O-N 2.86Å; Q176-L178 VanDerWaalsContact C-N 3.3Å; Q176-L178 PolarHBondContact O-N 3.37Å; L178-L180 VanDerWaalsContact C-N 3.28Å; L178-L180 HydrophobicContact CB-CD1 3.99Å; L178-L180 HydrophobicContact CB-CD2 4.04Å; L178-L180 HydrophobicContact CB-CG 3.67Å; L178-L180 HydrophobicContact CD1-CD1 4.02Å; L178-L180 PolarHBondContact O-N 2.93Å
179G90.4Very high79.2Confident46 Ų4652.7 Ų52.747%0.47433%0.33SS..THydrogen-bonded Turntrans61.533.5-179.600000113.7Q176 D177 L181Q176-G179 PolarHBondContact O-N 2.92Å; D177-G179 VanDerWaalsContact C-N 3.31Å; G179-L181 VanDerWaalsContact C-N 3.33Å
180L88.6Confident77.1Confident1 Ų158.1 Ų58.11%0.00535%0.353CS..  trans-78.9-21.6-175.7-56.5-179.6000112.1Y28 R42 Y43 L145 L175 L178Y28-L180 HydrophobicContact CD2-CD1 3.92Å; Y28-L180 HydrophobicContact CD2-CD2 3.98Å; Y28-L180 HydrophobicContact CE2-CD1 4.14Å; Y28-L180 HydrophobicContact CE2-CD2 3.69Å; Y28-L180 HydrophobicContact CG-CD1 4.36Å; R42-L180 PolarHBondContact NH2-O 3.29Å; Y43-L180 HydrophobicContact CD1-CD2 3.93Å; Y43-L180 HydrophobicContact CD2-CB 4.1Å; Y43-L180 HydrophobicContact CD2-CD2 3.7Å; Y43-L180 HydrophobicContact CD2-CG 4.43Å; Y43-L180 HydrophobicContact CE1-CD2 3.78Å; Y43-L180 HydrophobicContact CE2-CB 4.35Å; Y43-L180 HydrophobicContact CE2-CD2 3.53Å; Y43-L180 HydrophobicContact CG-CD2 3.91Å; L145-L180 HydrophobicContact CD1-CB 4.42Å; L175-L180 HydrophobicContact CD2-CB 3.87Å; L175-L180 HydrophobicContact CD2-CD1 3.92Å; L175-L180 HydrophobicContact CD2-CG 4.47Å; L175-L180 PolarHBondContact O-N 3.47Å; L178-L180 VanDerWaalsContact C-N 3.28Å; L178-L180 HydrophobicContact CB-CD1 3.99Å; L178-L180 HydrophobicContact CB-CD2 4.04Å; L178-L180 HydrophobicContact CB-CG 3.67Å; L178-L180 HydrophobicContact CD1-CD1 4.02Å; L178-L180 PolarHBondContact O-N 2.93Å
181L82.9Confident75Confident18 Ų1862.5 Ų62.59%0.09438%0.375CS..SBendtrans-98.6160.2172.8-62.4177.3000111.6L145 L155 L175 G179 I186L145-L181 HydrophobicContact CB-CD2 4.12Å; L145-L181 HydrophobicContact CD2-CD2 4.28Å; L155-L181 HydrophobicContact CD2-CD1 3.87Å; L155-L181 HydrophobicContact CD2-CD2 3.81Å; L175-L181 HydrophobicContact CB-CD1 3.95Å; L175-L181 HydrophobicContact CB-CG 4.09Å; L175-L181 HydrophobicContact CD1-CD1 4.01Å; L175-L181 HydrophobicContact CD1-CG 4.36Å; G179-L181 VanDerWaalsContact C-N 3.33Å; L181-I186 HydrophobicContact CD1-CD1 3.95Å; L181-I186 HydrophobicContact CD1-CG1 3.53Å
182Q70.9Confident72.2Confident129 Ų12964.7 Ų64.760%0.60339%0.389SS*.PPolyproline II helixtrans-72.3143.8169.4-65-176.5-26.600109.7R42 G184 S185R42-Q182 VanDerWaalsContact NH1-CG 3.27Å; Q182-G184 PolarHBondContact O-N 3.43Å; Q182-S185 VanDerWaalsContact O-CB 3.3Å; Q182-S185 WeakPolarHBondContact O-CB 3.24Å; Q182-S185 PolarHBondContact O-N 2.84Å; Q182-S185 PolarHBondContact O-OG 3.06Å
183S59.7Low69.5Low131 Ų13168 Ų6892%0.91642%0.419SS*.THydrogen-bonded Turntrans-48.5125.8174.8-52.80000111
184G57.5Low67.1Low55 Ų5572 Ų7257%0.56744%0.438SS*.THydrogen-bonded Turntrans90.7-7.7-178.900000116.2Q182 I186 S187Q182-G184 PolarHBondContact O-N 3.43Å; G184-I186 VanDerWaalsContact C-N 3.31Å; G184-I186 PolarHBondContact O-N 3.28Å; G184-S187 PolarHBondContact O-N 3.45Å
185S63.2Low64.3Low48 Ų4883.9 Ų83.934%0.33649%0.492SS..THydrogen-bonded Turntrans-66.6-31.3-179.9-52.60000113.1Q182Q182-S185 VanDerWaalsContact O-CB 3.3Å; Q182-S185 WeakPolarHBondContact O-CB 3.24Å; Q182-S185 PolarHBondContact O-N 2.84Å; Q182-S185 PolarHBondContact O-OG 3.06Å
186I61Low62.9Low39 Ų3988.1 Ų88.120%0.252%0.517CS..THydrogen-bonded Turntrans-76.3-37.4-179.8-60.2174.9000111.2Q176 L181 G184 G188 L189Q176-I186 HydrophobicContact CB-CD1 3.69Å; Q176-I186 HydrophobicContact CG-CD1 4.21Å; L181-I186 HydrophobicContact CD1-CD1 3.95Å; L181-I186 HydrophobicContact CD1-CG1 3.53Å; G184-I186 VanDerWaalsContact C-N 3.31Å; G184-I186 PolarHBondContact O-N 3.28Å; I186-G188 PolarHBondContact O-N 2.93Å; I186-G188 VanDerWaalsContact O-N 3.16Å; I186-L189 WeakPolarHBondContact O-CB 3.33Å; I186-L189 PolarHBondContact O-N 2.74Å
187S55.8Low61.4Low114 Ų11485.9 Ų85.980%0.79751%0.512SS*.THydrogen-bonded Turntrans-64.7-20.5-178.1-500000113.6G184G184-S187 PolarHBondContact O-N 3.45Å
188G54Low59.9Low63 Ų6384.9 Ų84.965%0.64951%0.51SS*.THydrogen-bonded Turntrans-91.8-10.4175.100000114.8I186 K190I186-G188 PolarHBondContact O-N 2.93Å; I186-G188 VanDerWaalsContact O-N 3.16Å; G188-K190 PolarHBondContact O-N 3.46Å; G188-K190 VanDerWaalsContact O-N 3.16Å
189L61.4Low58.1Low23 Ų2387.5 Ų87.512%0.1253%0.527CS..SBendtrans-74.4105.8174.2-69.2165.9000107.6L155 P156 L159 I186 I191L155-L189 HydrophobicContact CD2-CD1 4.17Å; P156-L189 HydrophobicContact CB-CD2 3.7Å; P156-L189 HydrophobicContact CG-CD2 3.63Å; L159-L189 HydrophobicContact CD1-CD1 3.7Å; L159-L189 HydrophobicContact CD1-CD2 4.21Å; I186-L189 WeakPolarHBondContact O-CB 3.33Å; I186-L189 PolarHBondContact O-N 2.74Å; L189-I191 VanDerWaalsContact C-N 3.3Å; L189-I191 PolarHBondContact O-N 3.44Å
190K46.9Very low56.1Low194 Ų19490.1 Ų90.184%0.84353%0.53SS*.  trans-61.598167-73.2-177.3178.8178.70107G188 P192G188-K190 PolarHBondContact O-N 3.46Å; G188-K190 VanDerWaalsContact O-N 3.16Å; K190-P192 WeakPolarHBondContact O-CD 3.35Å
191I47.8Very low53.9Low97 Ų9796 Ų9650%0.49757%0.565SS.*  trans-71.1109168.5-62.9169.8000105.2L189 A193L189-I191 VanDerWaalsContact C-N 3.3Å; L189-I191 PolarHBondContact O-N 3.44Å; I191-A193 PolarHBondContact O-N 3.13Å
192P38.6Very low51.8Low47 Ų47101.6 Ų101.631%0.30560%0.599SS.*  trans-65.1125.7173.4-7.924.2000106.9E160 K190 H194E160-P192 WeakPolarHBondContact OE1-CG 3.49Å; E160-P192 WeakPolarHBondContact OE2-CG 3.45Å; K190-P192 WeakPolarHBondContact O-CD 3.35Å; P192-H194 VanDerWaalsContact C-N 3.33Å; P192-H194 PolarHBondContact O-N 3.21Å
193A34.6Very low50.4Low88 Ų8899.5 Ų99.573%0.72760%0.599SS**  trans-69.299.116200000106.3I191 H195I191-A193 PolarHBondContact O-N 3.13Å; A193-H195 PolarHBondContact O-N 3.29Å
194H41.2Very low49.6Very low143 Ų14396.8 Ų96.866%0.66257%0.572SS**  trans-71.5121.2171.9-75.5-72.9000109P192P192-H194 VanDerWaalsContact C-N 3.33Å; P192-H194 PolarHBondContact O-N 3.21Å
195H33.2Very low48.9Very low251 Ų251100.6 Ų100.6100%1.16257%0.573SS**  trans-69.90169.6-75.9-70.4000111.3A193A193-H195 PolarHBondContact O-N 3.29Å

Retrieved 195 of 195 residues in 1294.9 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).