A0A060X0K0_ONCMY Loading...

peptidylprolyl isomerase

AlphaFold DB , UniProt , Accession A0A060X0K0, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene fkbp3, Length 220 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
1M29.3Very low54.5Low243 Ų243112.5 Ų112.5100%1.19761%0.614SS**  0115.20-77.8167.3-178.800106.5A3M1-A3 PolarHBondContact O-N 3.24Å
2A35.5Very low55.8Low89 Ų89116 Ų11674%0.73662%0.623SS**  trans-57.7127.6178.800000108.3E4A2-E4 VanDerWaalsContact C-N 3.33Å; A2-E4 PolarHBondContact O-N 3.11Å
3A39.8Very low57.1Low97 Ų97114.5 Ų114.580%0.80261%0.61SS**  trans-62.3103.9168.700000106.1M1 L5M1-A3 PolarHBondContact O-N 3.24Å; A3-L5 PolarHBondContact O-N 3.08Å
4E44.1Very low58.2Low167 Ų167106.3 Ų106.378%0.7857%0.566SS**  trans-62.3103.3174.4-72174.787.600106.7A2 T6A2-E4 VanDerWaalsContact C-N 3.33Å; A2-E4 PolarHBondContact O-N 3.11Å; E4-T6 PolarHBondContact O-N 3.16Å; E4-T6 VanDerWaalsContact O-N 3.11Å
5L54Low59.2Low69 Ų69108.8 Ų108.836%0.36157%0.57SS.*PPolyproline II helixtrans-53.1120.9164.7-82.1157.4000106.3A3 F66 F71A3-L5 PolarHBondContact O-N 3.08Å; L5-F66 HydrophobicContact CB-CE1 3.97Å; L5-F66 HydrophobicContact CB-CZ 4.49Å; L5-F66 WeakPolarHBondContact O-CE1 3.4Å; L5-F71 HydrophobicContact CB-CD1 4.46Å; L5-F71 HydrophobicContact CB-CE1 3.99Å; L5-F71 HydrophobicContact CB-CZ 4.06Å; L5-F71 HydrophobicContact CD1-CB 3.91Å; L5-F71 HydrophobicContact CD1-CD1 3.2Å; L5-F71 HydrophobicContact CD1-CD2 4.22Å; L5-F71 HydrophobicContact CD1-CE1 3.59Å; L5-F71 HydrophobicContact CD1-CG 3.52Å; L5-F71 HydrophobicContact CD1-CZ 4.23Å; L5-F71 HydrophobicContact CG-CD1 4.43Å; L5-F71 HydrophobicContact CG-CE1 4.44Å
6T55.8Low60.1Low118 Ų118104.9 Ų104.972%0.72456%0.555SS**PPolyproline II helixtrans-78.7129.6177.249.40000108.3E4 E8E4-T6 PolarHBondContact O-N 3.16Å; E4-T6 VanDerWaalsContact O-N 3.11Å; T6-E8 PolarHBondContact O-N 3.31Å; T6-E8 VanDerWaalsContact O-N 3.1Å
7R63.1Low60.8Low148 Ų148108.1 Ų108.156%0.55857%0.573SS**PPolyproline II helixtrans-56.6116.2178-67177.5179.3177-2.2109.5W9 F66R7-W9 VanDerWaalsContact C-N 3.33Å; R7-F66 HydrophobicContact CB-CE1 4.26Å; R7-F66 HydrophobicContact CG-CD1 3.49Å; R7-F66 VanDerWaalsContact CG-CD1 3.49Å; R7-F66 HydrophobicContact CG-CD2 4.44Å; R7-F66 HydrophobicContact CG-CE1 3.65Å; R7-F66 HydrophobicContact CG-CG 3.93Å; R7-F66 HydrophobicContact CG-CZ 4.2Å
8E63.8Low61.5Low122 Ų122110.4 Ų110.457%0.5759%0.585SS**SBendtrans-71.7-29.1180-126.1176.583.400112.2T6 F27 Y62T6-E8 PolarHBondContact O-N 3.31Å; T6-E8 VanDerWaalsContact O-N 3.1Å; E8-F27 HydrophobicContact CB-CE2 4.12Å; E8-F27 HydrophobicContact CB-CZ 4.47Å; E8-F27 HydrophobicContact CG-CE2 4.41Å; E8-F27 VanDerWaalsContact OE2-CE2 3.25Å; E8-F27 WeakPolarHBondContact OE2-CE2 3.39Å; E8-Y62 PolarHBondContact N-OH 2.85Å
9W75.6Confident62.3Low40 Ų40105.8 Ų105.815%0.15256%0.561CS.*SBendtrans-132.5138.9176.7-55.8-63.1000112.5R7 Q13 L14 L19 F27 Y62R7-W9 VanDerWaalsContact C-N 3.33Å; W9-Q13 HydrophobicContact CB-CB 4.36Å; W9-L14 HydrophobicContact CB-CD1 4.31Å; W9-L14 HydrophobicContact CB-CD2 4.21Å; W9-L14 HydrophobicContact CB-CG 3.83Å; W9-L14 HydrophobicContact CE3-CD2 4.36Å; W9-L19 HydrophobicContact CB-CD1 4.4Å; W9-L19 HydrophobicContact CD2-CD1 4.49Å; W9-L19 HydrophobicContact CD2-CD2 4.04Å; W9-L19 HydrophobicContact CG-CD1 3.93Å; W9-L19 HydrophobicContact CG-CD2 4.31Å; W9-L19 HydrophobicContact CZ2-CD2 4.06Å; W9-F27 HydrophobicContact CH2-CB 3.89Å; W9-F27 HydrophobicContact CH2-CD2 4.15Å; W9-F27 HydrophobicContact CH2-CG 4.15Å; W9-F27 HydrophobicContact CZ3-CB 3.64Å; W9-F27 HydrophobicContact CZ3-CD1 4.28Å; W9-F27 HydrophobicContact CZ3-CD2 4.01Å; W9-F27 AromaticContact CZ3-CG 3.69Å; W9-F27 HydrophobicContact CZ3-CG 3.69Å; W9-Y62 AromaticContact CE3-CE2 3.86Å; W9-Y62 HydrophobicContact CE3-CE2 3.86Å; W9-Y62 HydrophobicContact CZ3-CE2 4.19Å; W9-Y62 PolarHBondContact N-OH 3.36Å
10S70.4Confident63.3Low65 Ų65103.8 Ų103.846%0.45555%0.554SS.*  trans-75.5159.4169.6-58.20000111.4E12 Q13 L14S10-E12 PolarHBondContact O-N 2.95Å; S10-Q13 PolarHBondContact O-N 2.69Å; S10-L14 PolarHBondContact O-N 2.67Å
11D68.1Low64.2Low79 Ų79103.1 Ų103.142%0.42255%0.546SS..Hα-helixtrans-60.4-31.3-178.760.5-83.6000113.3K15D11-K15 VanDerWaalsContact O-CG 3.32Å; D11-K15 WeakPolarHBondContact O-CG 3.14Å; D11-K15 PolarHBondContact O-N 3.03Å; D11-K15 VanDerWaalsContact O-N 3.07Å
12E70Confident66.7Low155 Ų15597 Ų9772%0.72451%0.513SS*.Hα-helixtrans-67.3-40.5173.2-67.317893.200112.3S10 K15 S16S10-E12 PolarHBondContact O-N 2.95Å; E12-K15 PolarHBondContact O-N 3.3Å; E12-S16 PolarHBondContact O-N 2.86Å; E12-S16 VanDerWaalsContact O-N 3.13Å
13Q72.7Confident68.9Low96 Ų9696.4 Ų96.445%0.44950%0.497SS..Hα-helixtrans-69.7-40.2176.5-69.9175.8-87.700111W9 S10 K15 S16 L19W9-Q13 HydrophobicContact CB-CB 4.36Å; S10-Q13 PolarHBondContact O-N 2.69Å; Q13-K15 VanDerWaalsContact C-N 3.26Å; Q13-K15 PolarHBondContact O-N 2.64Å; Q13-S16 VanDerWaalsContact O-CB 3.29Å; Q13-S16 WeakPolarHBondContact O-CB 3.47Å; Q13-S16 PolarHBondContact O-N 2.96Å; Q13-L19 HydrophobicContact CB-CD1 3.82Å; Q13-L19 WeakPolarHBondContact O-CD1 3.31Å
14L72.6Confident71Confident0 Ų091.8 Ų91.80%046%0.459CS..Hα-helixtrans-63.1-32.3176.5-80.2163.8000112.7W9 S10 I24 K55 I59 Y62W9-L14 HydrophobicContact CB-CD1 4.31Å; W9-L14 HydrophobicContact CB-CD2 4.21Å; W9-L14 HydrophobicContact CB-CG 3.83Å; W9-L14 HydrophobicContact CE3-CD2 4.36Å; S10-L14 PolarHBondContact O-N 2.67Å; L14-I24 HydrophobicContact CD2-CD1 3.85Å; L14-I24 HydrophobicContact CD2-CG1 3.99Å; L14-I24 HydrophobicContact CD2-CG2 4.12Å; L14-K55 WeakPolarHBondContact O-CE 2.89Å; L14-K55 PolarHBondContact O-NZ 3.23Å; L14-I59 HydrophobicContact CB-CD1 4.38Å; L14-I59 HydrophobicContact CB-CG1 4.03Å; L14-I59 HydrophobicContact CB-CG2 4.08Å; L14-I59 HydrophobicContact CD1-CG2 4.44Å; L14-I59 WeakPolarHBondContact O-CD1 3.28Å; L14-Y62 HydrophobicContact CD1-CD1 3.39Å; L14-Y62 HydrophobicContact CD1-CE1 3.71Å; L14-Y62 HydrophobicContact CD1-CG 4.03Å; L14-Y62 HydrophobicContact CD2-CG 4.4Å
15K72.8Confident72.9Confident144 Ų14483.9 Ų83.963%0.62642%0.422SS*.Hα-helixtrans-78-20.3172.6-73.5172.6-177.1169.10113.4D11 E12 Q13 I59D11-K15 VanDerWaalsContact O-CG 3.32Å; D11-K15 WeakPolarHBondContact O-CG 3.14Å; D11-K15 PolarHBondContact O-N 3.03Å; D11-K15 VanDerWaalsContact O-N 3.07Å; E12-K15 PolarHBondContact O-N 3.3Å; Q13-K15 VanDerWaalsContact C-N 3.26Å; Q13-K15 PolarHBondContact O-N 2.64Å; K15-I59 HydrophobicContact CB-CD1 4.43Å; K15-I59 HydrophobicContact CG-CD1 3.73Å
16S74.4Confident74.3Confident47 Ų4786.6 Ų86.633%0.32943%0.431SS..SBendtrans-67.8144.5178.9-166.90000112.3E12 Q13 D18 L19 K55E12-S16 PolarHBondContact O-N 2.86Å; E12-S16 VanDerWaalsContact O-N 3.13Å; Q13-S16 VanDerWaalsContact O-CB 3.29Å; Q13-S16 WeakPolarHBondContact O-CB 3.47Å; Q13-S16 PolarHBondContact O-N 2.96Å; S16-D18 PolarHBondContact O-N 3.26Å; S16-L19 PolarHBondContact O-N 3.26Å; S16-K55 WeakPolarHBondContact O-CE 3.4Å; S16-K55 PolarHBondContact O-NZ 3.27Å
17D71.9Confident75.6Confident159 Ų15982 Ų8285%0.8540%0.401SS*.THydrogen-bonded Turntrans-71.6-19.3177.3-131.5-98.3000112L19D17-L19 PolarHBondContact O-N 3.07Å
18D73Confident76.5Confident150 Ų15074.9 Ų74.980%0.80237%0.374SS*.THydrogen-bonded Turntrans-60.4-24.6174.5-90.9-93.2000113.6S16 P20S16-D18 PolarHBondContact O-N 3.26Å; D18-P20 VanDerWaalsContact O-CD 3.31Å; D18-P20 WeakPolarHBondContact O-CD 3.44Å
19L76.6Confident77.3Confident23 Ų2371.3 Ų71.312%0.1236%0.357CS..SBendtrans-91.6113-179.2-103.4149.5000111.3W9 Q13 S16 D17 K21 I24 K55W9-L19 HydrophobicContact CB-CD1 4.4Å; W9-L19 HydrophobicContact CD2-CD1 4.49Å; W9-L19 HydrophobicContact CD2-CD2 4.04Å; W9-L19 HydrophobicContact CG-CD1 3.93Å; W9-L19 HydrophobicContact CG-CD2 4.31Å; W9-L19 HydrophobicContact CZ2-CD2 4.06Å; Q13-L19 HydrophobicContact CB-CD1 3.82Å; Q13-L19 WeakPolarHBondContact O-CD1 3.31Å; S16-L19 PolarHBondContact O-N 3.26Å; D17-L19 PolarHBondContact O-N 3.07Å; L19-K21 PolarHBondContact O-N 2.81Å; L19-I24 HydrophobicContact CD2-CG1 4.43Å; L19-K55 PolarHBondContact O-NZ 3.42Å
20P82.4Confident77.3Confident65 Ų6575 Ų7542%0.42238%0.38SS..  trans-67.3134.5178.125.6-33000110.9D18 K22 D23D18-P20 VanDerWaalsContact O-CD 3.31Å; D18-P20 WeakPolarHBondContact O-CD 3.44Å; P20-K22 PolarHBondContact O-N 3.27Å; P20-D23 HydrophobicContact CG-CB 4.06Å; P20-D23 VanDerWaalsContact CG-OD2 3.25Å; P20-D23 WeakPolarHBondContact CG-OD2 3.13Å; P20-D23 PolarHBondContact O-N 3.38Å
21K81.8Confident77.7Confident90 Ų9073.1 Ų73.139%0.39137%0.365SS..Hα-helixtrans-51.7-32.3177.3-62179.9-164.2179.40112.8L19 I24 I25 K55 L58L19-K21 PolarHBondContact O-N 2.81Å; K21-I24 PolarHBondContact O-N 3.43Å; K21-I25 VanDerWaalsContact O-CD1 3.3Å; K21-I25 WeakPolarHBondContact O-CD1 3.27Å; K21-I25 WeakPolarHBondContact O-CG1 3.47Å; K21-I25 PolarHBondContact O-N 3.04Å; K21-K55 HydrophobicContact CG-CD 3.78Å; K21-L58 HydrophobicContact CB-CD1 3.76Å; K21-L58 HydrophobicContact CG-CD1 4.15Å
22K82Confident78Confident114 Ų11469.4 Ų69.450%0.49635%0.345SS..Hα-helixtrans-65.5-37.1-178.7-63.8176.3-175.8167.40112.7P20 K26 I46 A50P20-K22 PolarHBondContact O-N 3.27Å; K22-K26 VanDerWaalsContact O-CB 3.26Å; K22-K26 WeakPolarHBondContact O-CB 3.47Å; K22-K26 PolarHBondContact O-N 2.7Å; K22-I46 HydrophobicContact CB-CG2 3.87Å; K22-I46 HydrophobicContact CG-CG2 4.16Å; K22-A50 HydrophobicContact CG-CB 4.02Å
23D82.4Confident78.1Confident77 Ų7762.3 Ų62.341%0.41231%0.313SS..Hα-helixtrans-71.2-40.7178.4-83.1-94000111.1P20 I25 K26 F27P20-D23 HydrophobicContact CG-CB 4.06Å; P20-D23 VanDerWaalsContact CG-OD2 3.25Å; P20-D23 WeakPolarHBondContact CG-OD2 3.13Å; P20-D23 PolarHBondContact O-N 3.38Å; D23-I25 PolarHBondContact O-N 3Å; D23-K26 PolarHBondContact O-N 2.79Å; D23-F27 WeakPolarHBondContact O-CB 3.45Å; D23-F27 PolarHBondContact O-N 3.21Å
24I82.8Confident78.1Confident0 Ų063.7 Ų63.70%032%0.319CS..Hα-helixtrans-61-46.9174.7-53.4169.8000110.1L14 L19 K21 K26 F27 I28 K55 L58L14-I24 HydrophobicContact CD2-CD1 3.85Å; L14-I24 HydrophobicContact CD2-CG1 3.99Å; L14-I24 HydrophobicContact CD2-CG2 4.12Å; L19-I24 HydrophobicContact CD2-CG1 4.43Å; K21-I24 PolarHBondContact O-N 3.43Å; I24-K26 PolarHBondContact O-N 3.21Å; I24-F27 PolarHBondContact O-N 3.21Å; I24-I28 HydrophobicContact CG2-CD1 3.84Å; I24-I28 HydrophobicContact CG2-CG1 4.5Å; I24-I28 VanDerWaalsContact O-CG1 3.23Å; I24-I28 WeakPolarHBondContact O-CG1 3.35Å; I24-I28 PolarHBondContact O-N 3.21Å; I24-K55 HydrophobicContact CD1-CD 4.34Å; I24-L58 HydrophobicContact CG2-CB 3.88Å
25I85.2Confident77.9Confident0 Ų065.8 Ų65.80%033%0.334CS..Hα-helixtrans-61.5-45.2177-66.3158.9000110.8K21 D23 F27 I28 Q29 I46 V49 A50 L58K21-I25 VanDerWaalsContact O-CD1 3.3Å; K21-I25 WeakPolarHBondContact O-CD1 3.27Å; K21-I25 WeakPolarHBondContact O-CG1 3.47Å; K21-I25 PolarHBondContact O-N 3.04Å; D23-I25 PolarHBondContact O-N 3Å; I25-F27 VanDerWaalsContact C-N 3.35Å; I25-F27 PolarHBondContact O-N 3.19Å; I25-I28 PolarHBondContact O-N 3.25Å; I25-Q29 HydrophobicContact CG2-CG 4.21Å; I25-Q29 WeakPolarHBondContact O-CB 3.39Å; I25-Q29 VanDerWaalsContact O-CG 3.3Å; I25-Q29 WeakPolarHBondContact O-CG 3.03Å; I25-Q29 PolarHBondContact O-N 3.28Å; I25-I46 HydrophobicContact CB-CG2 4.21Å; I25-I46 HydrophobicContact CG2-CB 4.44Å; I25-I46 HydrophobicContact CG2-CG1 4.28Å; I25-I46 HydrophobicContact CG2-CG2 4.08Å; I25-V49 HydrophobicContact CD1-CB 4.34Å; I25-V49 HydrophobicContact CD1-CG1 3.93Å; I25-V49 HydrophobicContact CG1-CG1 4.16Å; I25-V49 HydrophobicContact CG2-CB 4.24Å; I25-V49 HydrophobicContact CG2-CG1 3.89Å; I25-A50 HydrophobicContact CD1-CB 3.65Å; I25-L58 HydrophobicContact CD1-CD1 3.96Å; I25-L58 HydrophobicContact CD1-CD2 4.14Å; I25-L58 HydrophobicContact CG1-CD1 3.77Å; I25-L58 HydrophobicContact CG1-CD2 3.38Å; I25-L58 HydrophobicContact CG1-CG 4.22Å
26K83.3Confident78.2Confident127 Ų12758.9 Ų58.955%0.55230%0.304SS*.Hα-helixtrans-61.8-44.9-179.7-173.8-177.3177.5-168.90111K22 D23 I24 Q29 D30 I46K22-K26 VanDerWaalsContact O-CB 3.26Å; K22-K26 WeakPolarHBondContact O-CB 3.47Å; K22-K26 PolarHBondContact O-N 2.7Å; D23-K26 PolarHBondContact O-N 2.79Å; I24-K26 PolarHBondContact O-N 3.21Å; K26-Q29 PolarHBondContact O-N 3.11Å; K26-D30 VanDerWaalsContact O-CB 3.26Å; K26-D30 WeakPolarHBondContact O-CB 3.32Å; K26-D30 PolarHBondContact O-N 3.47Å; K26-I46 HydrophobicContact CB-CD1 4.01Å; K26-I46 HydrophobicContact CG-CD1 4.04Å
27F83.7Confident78.4Confident20 Ų2057.3 Ų57.39%0.08829%0.292CS..Hα-helixtrans-61.4-47.5177.3-178.3-83.8000111.5E8 W9 D23 I24 I25 Q29 D30 N31 Y62 F66E8-F27 HydrophobicContact CB-CE2 4.12Å; E8-F27 HydrophobicContact CB-CZ 4.47Å; E8-F27 HydrophobicContact CG-CE2 4.41Å; E8-F27 VanDerWaalsContact OE2-CE2 3.25Å; E8-F27 WeakPolarHBondContact OE2-CE2 3.39Å; W9-F27 HydrophobicContact CH2-CB 3.89Å; W9-F27 HydrophobicContact CH2-CD2 4.15Å; W9-F27 HydrophobicContact CH2-CG 4.15Å; W9-F27 HydrophobicContact CZ3-CB 3.64Å; W9-F27 HydrophobicContact CZ3-CD1 4.28Å; W9-F27 HydrophobicContact CZ3-CD2 4.01Å; W9-F27 AromaticContact CZ3-CG 3.69Å; W9-F27 HydrophobicContact CZ3-CG 3.69Å; D23-F27 WeakPolarHBondContact O-CB 3.45Å; D23-F27 PolarHBondContact O-N 3.21Å; I24-F27 PolarHBondContact O-N 3.21Å; I25-F27 VanDerWaalsContact C-N 3.35Å; I25-F27 PolarHBondContact O-N 3.19Å; F27-Q29 VanDerWaalsContact C-N 3.35Å; F27-Q29 PolarHBondContact O-N 3.08Å; F27-D30 PolarHBondContact O-N 3.01Å; F27-N31 HydrophobicContact CE1-CB 4.3Å; F27-N31 WeakPolarHBondContact O-CB 3.15Å; F27-N31 PolarHBondContact O-N 3.22Å; F27-N31 PolarHBondContact O-ND2 2.81Å; F27-Y62 AromaticContact CD1-CD2 3.89Å; F27-Y62 HydrophobicContact CD1-CD2 3.89Å; F27-Y62 AromaticContact CD1-CE2 3.44Å; F27-Y62 HydrophobicContact CD1-CE2 3.44Å; F27-Y62 VanDerWaalsContact CD1-CE2 3.44Å; F27-Y62 HydrophobicContact CE1-CD2 4.14Å; F27-Y62 AromaticContact CE1-CE2 3.41Å; F27-Y62 HydrophobicContact CE1-CE2 3.41Å; F27-Y62 VanDerWaalsContact CE1-CE2 3.41Å; F27-Y62 HydrophobicContact CG-CE2 4.33Å; F27-Y62 HydrophobicContact CZ-CE2 4.27Å; F27-F66 AromaticContact CE1-CE2 3.88Å; F27-F66 HydrophobicContact CE1-CE2 3.88Å; F27-F66 AromaticContact CE1-CZ 3.97Å; F27-F66 HydrophobicContact CE1-CZ 3.97Å; F27-F66 HydrophobicContact CZ-CE2 4.42Å; F27-F66 HydrophobicContact CZ-CZ 4.04Å
28I81.2Confident78.6Confident0 Ų052.1 Ų52.10%027%0.271CS..Hα-helixtrans-62.5-43.8178-62.7165.8000109.9I24 I25 D30 N31 A32 F36 L37 L42 A61 Y62 L65I24-I28 HydrophobicContact CG2-CD1 3.84Å; I24-I28 HydrophobicContact CG2-CG1 4.5Å; I24-I28 VanDerWaalsContact O-CG1 3.23Å; I24-I28 WeakPolarHBondContact O-CG1 3.35Å; I24-I28 PolarHBondContact O-N 3.21Å; I25-I28 PolarHBondContact O-N 3.25Å; I28-D30 VanDerWaalsContact C-N 3.3Å; I28-D30 PolarHBondContact O-N 3.32Å; I28-N31 PolarHBondContact O-N 3.42Å; I28-A32 HydrophobicContact CG2-CB 3.94Å; I28-A32 WeakPolarHBondContact O-CA 3.13Å; I28-A32 WeakPolarHBondContact O-CB 3.43Å; I28-A32 PolarHBondContact O-N 3.41Å; I28-F36 HydrophobicContact CG2-CD1 4.31Å; I28-F36 HydrophobicContact CG2-CE1 4.05Å; I28-L37 HydrophobicContact CG2-CD2 3.76Å; I28-L42 HydrophobicContact CB-CD1 4.37Å; I28-L42 HydrophobicContact CD1-CD1 3.98Å; I28-L42 HydrophobicContact CG2-CD1 3.75Å; I28-A61 HydrophobicContact CD1-CB 4.15Å; I28-Y62 HydrophobicContact CG1-CD2 4.18Å; I28-L65 HydrophobicContact CG2-CD2 4.45Å
29Q81.3Confident78.6Confident46 Ų4650.8 Ų50.822%0.21526%0.26CS..Hα-helixtrans-62.9-34.1177-75.8-177.3-4.800113.8I25 K26 F27 L37 L42 G44 I46I25-Q29 HydrophobicContact CG2-CG 4.21Å; I25-Q29 WeakPolarHBondContact O-CB 3.39Å; I25-Q29 VanDerWaalsContact O-CG 3.3Å; I25-Q29 WeakPolarHBondContact O-CG 3.03Å; I25-Q29 PolarHBondContact O-N 3.28Å; K26-Q29 PolarHBondContact O-N 3.11Å; F27-Q29 VanDerWaalsContact C-N 3.35Å; F27-Q29 PolarHBondContact O-N 3.08Å; Q29-L37 HydrophobicContact CB-CD1 4.39Å; Q29-L37 HydrophobicContact CB-CD2 4.47Å; Q29-L37 HydrophobicContact CG-CD1 4.3Å; Q29-L37 HydrophobicContact CG-CD2 4.04Å; Q29-L42 PolarHBondContact NE2-O 2.9Å; Q29-G44 PolarHBondContact NE2-O 3.19Å; Q29-I46 VanDerWaalsContact OE1-CG1 3.27Å
30D75.7Confident78.6Confident117 Ų11752 Ų5263%0.62626%0.264SS*.Hα-helixtrans-77.1-30.2-178.9-168.6-109.6000112.1K26 F27 I28K26-D30 VanDerWaalsContact O-CB 3.26Å; K26-D30 WeakPolarHBondContact O-CB 3.32Å; K26-D30 PolarHBondContact O-N 3.47Å; F27-D30 PolarHBondContact O-N 3.01Å; I28-D30 VanDerWaalsContact C-N 3.3Å; I28-D30 PolarHBondContact O-N 3.32Å
31N77.7Confident78.2Confident27 Ų2757.1 Ų57.114%0.14428%0.28CS..Hα-helixtrans-113.6-18.2-170.7-66-86.1000114.8F27 I28 F71 L72F27-N31 HydrophobicContact CE1-CB 4.3Å; F27-N31 WeakPolarHBondContact O-CB 3.15Å; F27-N31 PolarHBondContact O-N 3.22Å; F27-N31 PolarHBondContact O-ND2 2.81Å; I28-N31 PolarHBondContact O-N 3.42Å; N31-F71 CarbonylContact O-C 3.5Å; N31-F71 VanDerWaalsContact O-CA 3.32Å; N31-F71 WeakPolarHBondContact O-CA 3.27Å; N31-L72 PolarHBondContact O-N 3.49Å
32A74.6Confident78.1Confident0 Ų053 Ų530%026%0.263CS..BIsolated β-bridgetrans-91.7148-179.200000112.8I28 F36 L37 L65 L72I28-A32 HydrophobicContact CG2-CB 3.94Å; I28-A32 WeakPolarHBondContact O-CA 3.13Å; I28-A32 WeakPolarHBondContact O-CB 3.43Å; I28-A32 PolarHBondContact O-N 3.41Å; A32-F36 HydrophobicContact CB-CB 4.2Å; A32-F36 HydrophobicContact CB-CD1 3.52Å; A32-F36 HydrophobicContact CB-CE1 4.31Å; A32-F36 HydrophobicContact CB-CG 4.15Å; A32-L37 HydrophobicContact CB-CD2 3.96Å; A32-L37 HydrophobicContact CB-CG 4.2Å; A32-L65 HydrophobicContact CB-CD1 3.47Å; A32-L65 VanDerWaalsContact CB-CD1 3.47Å; A32-L65 HydrophobicContact CB-CD2 3.89Å; A32-L65 HydrophobicContact CB-CG 4.28Å; A32-L72 WeakPolarHBondContact O-CD1 3.43Å
33A73Confident77.5Confident6 Ų651.9 Ų51.95%0.0526%0.26CS..  trans-59.7150.2171.600000112S35 F36 L37 R70A33-S35 WeakPolarHBondContact CB-OG 3.47Å; A33-S35 PolarHBondContact O-N 2.93Å; A33-F36 WeakPolarHBondContact O-CB 3.15Å; A33-F36 PolarHBondContact O-N 3Å; A33-L37 PolarHBondContact O-N 3.19Å; A33-R70 PolarHBondContact N-O 3.27Å; A33-R70 VanDerWaalsContact N-O 3.11Å
34H71.8Confident76.8Confident126 Ų12650.5 Ų50.558%0.58326%0.264SS*.Hα-helixtrans-59.2-35.8-178.5-174.7-93.9000113L37 A38 M43H34-L37 PolarHBondContact O-N 2.67Å; H34-A38 PolarHBondContact O-N 3.22Å; H34-M43 WeakPolarHBondContact CE1-CE 3.3Å; H34-M43 VanDerWaalsContact NE2-CE 3.31Å; H34-M43 WeakPolarHBondContact NE2-CE 3.37Å
35S68.4Low76.7Confident43 Ų4355.7 Ų55.730%0.30129%0.292SS..Hα-helixtrans-57.2-46.8170.639.70000112.5A33 L37 A38 E39 E75A33-S35 WeakPolarHBondContact CB-OG 3.47Å; A33-S35 PolarHBondContact O-N 2.93Å; S35-L37 PolarHBondContact O-N 3.18Å; S35-A38 WeakPolarHBondContact O-CB 3.1Å; S35-A38 PolarHBondContact O-N 3.2Å; S35-E39 PolarHBondContact O-N 3.02Å; S35-E75 VanDerWaalsContact CB-OE2 3.27Å; S35-E75 WeakPolarHBondContact CB-OE2 3.32Å; S35-E75 PolarHBondContact OG-OE2 3.2Å
36F78.7Confident76.5Confident0 Ų057.9 Ų57.90%030%0.303CS..Hα-helixtrans-63.7-41.5177.2-173.7-91000111.9I28 A32 A33 A38 E39 H40 A61 D64 L65 R70I28-F36 HydrophobicContact CG2-CD1 4.31Å; I28-F36 HydrophobicContact CG2-CE1 4.05Å; A32-F36 HydrophobicContact CB-CB 4.2Å; A32-F36 HydrophobicContact CB-CD1 3.52Å; A32-F36 HydrophobicContact CB-CE1 4.31Å; A32-F36 HydrophobicContact CB-CG 4.15Å; A33-F36 WeakPolarHBondContact O-CB 3.15Å; A33-F36 PolarHBondContact O-N 3Å; F36-A38 VanDerWaalsContact C-N 3.29Å; F36-A38 PolarHBondContact O-N 3.16Å; F36-E39 PolarHBondContact O-N 3.04Å; F36-H40 AromaticContact CD1-CD2 3.98Å; F36-H40 AromaticContact CD2-CD2 3.99Å; F36-H40 AromaticContact CE1-CD2 3.52Å; F36-H40 AromaticContact CE2-CD2 3.52Å; F36-H40 AromaticContact CE2-NE2 3.4Å; F36-H40 WeakPolarHBondContact CE2-NE2 3.43Å; F36-H40 AromaticContact CZ-CD2 3.25Å; F36-H40 WeakPolarHBondContact CZ-CD2 3.19Å; F36-H40 AromaticContact CZ-NE2 3.29Å; F36-H40 VanDerWaalsContact CZ-NE2 3.29Å; F36-H40 WeakPolarHBondContact CZ-NE2 3.29Å; F36-H40 PolarHBondContact O-N 3.23Å; F36-H40 VanDerWaalsContact O-N 3.08Å; F36-A61 HydrophobicContact CE1-CB 4.27Å; F36-A61 WeakPolarHBondContact CE1-O 3.3Å; F36-A61 HydrophobicContact CZ-CB 4.38Å; F36-A61 WeakPolarHBondContact CZ-O 3.25Å; F36-D64 HydrophobicContact CE2-CB 4.19Å; F36-D64 WeakPolarHBondContact CE2-OD1 3.33Å; F36-D64 HydrophobicContact CZ-CB 4.13Å; F36-L65 HydrophobicContact CD1-CD1 4.25Å; F36-L65 HydrophobicContact CE1-CB 3.88Å; F36-L65 HydrophobicContact CE1-CD1 4.36Å; F36-L65 HydrophobicContact CE2-CB 4.42Å; F36-L65 HydrophobicContact CG-CD1 4.44Å; F36-L65 HydrophobicContact CZ-CB 3.8Å; F36-R70 HydrophobicContact CD2-CB 4.34Å
37L79Confident76.2Confident14 Ų1458.9 Ų58.97%0.07331%0.307CS..Hα-helixtrans-64.4-34.6175.6-61.8176000112.4I28 Q29 A32 A33 H34 S35 K41 L42 M43I28-L37 HydrophobicContact CG2-CD2 3.76Å; Q29-L37 HydrophobicContact CB-CD1 4.39Å; Q29-L37 HydrophobicContact CB-CD2 4.47Å; Q29-L37 HydrophobicContact CG-CD1 4.3Å; Q29-L37 HydrophobicContact CG-CD2 4.04Å; A32-L37 HydrophobicContact CB-CD2 3.96Å; A32-L37 HydrophobicContact CB-CG 4.2Å; A33-L37 PolarHBondContact O-N 3.19Å; H34-L37 PolarHBondContact O-N 2.67Å; S35-L37 PolarHBondContact O-N 3.18Å; L37-K41 CarbonylContact O-C 3.51Å; L37-K41 PolarHBondContact O-N 3.07Å; L37-L42 HydrophobicContact CD2-CB 4.02Å; L37-L42 PolarHBondContact O-N 2.49Å; L37-M43 PolarHBondContact O-N 2.72Å
38A75.4Confident76Confident50 Ų5062.9 Ų62.941%0.41333%0.33SS..Hα-helixtrans-66.7-46.5174.700000111.4H34 S35 F36 H40 K41 M43H34-A38 PolarHBondContact O-N 3.22Å; S35-A38 WeakPolarHBondContact O-CB 3.1Å; S35-A38 PolarHBondContact O-N 3.2Å; F36-A38 VanDerWaalsContact C-N 3.29Å; F36-A38 PolarHBondContact O-N 3.16Å; A38-H40 PolarHBondContact O-N 2.88Å; A38-K41 PolarHBondContact O-N 3.01Å; A38-K41 VanDerWaalsContact O-N 3.11Å; A38-M43 HydrophobicContact CB-CE 3.56Å
39E73.1Confident75.8Confident121 Ų12163.2 Ų63.257%0.56533%0.332SS*.Hα-helixtrans-61.2-44.6-178.4-168.4154.681.200111.9S35 F36 K41 R70S35-E39 PolarHBondContact O-N 3.02Å; F36-E39 PolarHBondContact O-N 3.04Å; E39-K41 VanDerWaalsContact C-N 3.3Å; E39-K41 PolarHBondContact O-N 3.11Å; E39-R70 IonicContact OE1-NH1 2.72Å; E39-R70 PolarHBondContact OE1-NH1 3.04Å
40H76.5Confident75.8Confident48 Ų4861.9 Ų61.922%0.22233%0.329CS..THydrogen-bonded Turntrans-85.45.3177.3-71.8-79.9000114.5F36 A38 L42 A61F36-H40 AromaticContact CD1-CD2 3.98Å; F36-H40 AromaticContact CD2-CD2 3.99Å; F36-H40 AromaticContact CE1-CD2 3.52Å; F36-H40 AromaticContact CE2-CD2 3.52Å; F36-H40 AromaticContact CE2-NE2 3.4Å; F36-H40 WeakPolarHBondContact CE2-NE2 3.43Å; F36-H40 AromaticContact CZ-CD2 3.25Å; F36-H40 WeakPolarHBondContact CZ-CD2 3.19Å; F36-H40 AromaticContact CZ-NE2 3.29Å; F36-H40 VanDerWaalsContact CZ-NE2 3.29Å; F36-H40 WeakPolarHBondContact CZ-NE2 3.29Å; F36-H40 PolarHBondContact O-N 3.23Å; F36-H40 VanDerWaalsContact O-N 3.08Å; A38-H40 PolarHBondContact O-N 2.88Å; H40-L42 HydrophobicContact CB-CD1 3.89Å; H40-L42 HydrophobicContact CB-CG 3.87Å; H40-L42 PolarHBondContact O-N 3.11Å; H40-A61 HydrophobicContact CB-CB 4.09Å
41K75.6Confident76.1Confident174 Ų17464.7 Ų64.776%0.75734%0.335SS*.THydrogen-bonded Turntrans53.532.2-176.2-56.4-179.4-179.3178.60113.4L37 A38 E39 M43L37-K41 CarbonylContact O-C 3.51Å; L37-K41 PolarHBondContact O-N 3.07Å; A38-K41 PolarHBondContact O-N 3.01Å; A38-K41 VanDerWaalsContact O-N 3.11Å; E39-K41 VanDerWaalsContact C-N 3.3Å; E39-K41 PolarHBondContact O-N 3.11Å; K41-M43 VanDerWaalsContact C-N 3.32Å
42L78.9Confident76.2Confident4 Ų468.5 Ų68.52%0.02136%0.36CS..  trans-92.95.4177.1-59.5178000112I28 Q29 L37 H40 V49 A53 L58 A61I28-L42 HydrophobicContact CB-CD1 4.37Å; I28-L42 HydrophobicContact CD1-CD1 3.98Å; I28-L42 HydrophobicContact CG2-CD1 3.75Å; Q29-L42 PolarHBondContact NE2-O 2.9Å; L37-L42 HydrophobicContact CD2-CB 4.02Å; L37-L42 PolarHBondContact O-N 2.49Å; H40-L42 HydrophobicContact CB-CD1 3.89Å; H40-L42 HydrophobicContact CB-CG 3.87Å; H40-L42 PolarHBondContact O-N 3.11Å; L42-V49 HydrophobicContact CB-CG1 4.41Å; L42-V49 HydrophobicContact CD2-CG1 3.57Å; L42-A53 HydrophobicContact CD2-CB 4.2Å; L42-L58 HydrophobicContact CD1-CD2 4.26Å; L42-L58 HydrophobicContact CD2-CD2 3.41Å; L42-L58 VanDerWaalsContact CD2-CD2 3.41Å; L42-L58 HydrophobicContact CG-CD2 4.49Å; L42-A61 HydrophobicContact CD1-CB 3.82Å
43M70Confident76.4Confident89 Ų8969.4 Ų69.444%0.43837%0.367SS..  trans-75.1134.6177.2-165-172.1-64.500111.9H34 L37 A38 K41H34-M43 WeakPolarHBondContact CE1-CE 3.3Å; H34-M43 VanDerWaalsContact NE2-CE 3.31Å; H34-M43 WeakPolarHBondContact NE2-CE 3.37Å; L37-M43 PolarHBondContact O-N 2.72Å; A38-M43 HydrophobicContact CB-CE 3.56Å; K41-M43 VanDerWaalsContact C-N 3.32Å
44G68.1Low77Confident48 Ų4876 Ų7650%0.49539%0.394SS..SBendtrans108.4-162.517500000113.9Q29 I46Q29-G44 PolarHBondContact NE2-O 3.19Å; G44-I46 PolarHBondContact O-N 3.01Å
45N79.5Confident77.4Confident109 Ų10971.6 Ų71.658%0.58337%0.374SS*.  trans-68.2125.1-169.8-166.5-53.4000111.8K47 N48 V49N45-K47 PolarHBondContact O-N 3.44Å; N45-K47 PolarHBondContact OD1-N 2.96Å; N45-N48 HydrophobicContact CB-CB 4.46Å; N45-N48 WeakPolarHBondContact O-CA 3.4Å; N45-N48 WeakPolarHBondContact O-CB 3.3Å; N45-N48 PolarHBondContact O-N 3.37Å; N45-V49 WeakPolarHBondContact O-CG2 3.33Å; N45-V49 PolarHBondContact O-N 3.27Å
46I80.6Confident77.8Confident46 Ų4676.2 Ų76.224%0.23639%0.391CS..Hα-helixtrans-48.5-38-180-57.2161.5000112.1K22 I25 K26 Q29 G44 N48 A50K22-I46 HydrophobicContact CB-CG2 3.87Å; K22-I46 HydrophobicContact CG-CG2 4.16Å; I25-I46 HydrophobicContact CB-CG2 4.21Å; I25-I46 HydrophobicContact CG2-CB 4.44Å; I25-I46 HydrophobicContact CG2-CG1 4.28Å; I25-I46 HydrophobicContact CG2-CG2 4.08Å; K26-I46 HydrophobicContact CB-CD1 4.01Å; K26-I46 HydrophobicContact CG-CD1 4.04Å; Q29-I46 VanDerWaalsContact OE1-CG1 3.27Å; G44-I46 PolarHBondContact O-N 3.01Å; I46-N48 VanDerWaalsContact C-N 3.31Å; I46-N48 PolarHBondContact O-N 2.76Å; I46-A50 WeakPolarHBondContact O-CB 3.4Å; I46-A50 PolarHBondContact O-N 3.05Å
47K77.2Confident77.8Confident148 Ų14881.4 Ų81.464%0.64342%0.415SS*.Hα-helixtrans-68-30.1179.1-67.4-178.5-177.7176.10113.1N45 K51N45-K47 PolarHBondContact O-N 3.44Å; N45-K47 PolarHBondContact OD1-N 2.96Å; K47-K51 WeakPolarHBondContact O-CG 3.46Å
48N79.8Confident77.9Confident105 Ų10580.7 Ų80.756%0.56141%0.411SS*.Hα-helixtrans-85-43.2179.1-143.540.8000110.4N45 I46 A50 K51 T52N45-N48 HydrophobicContact CB-CB 4.46Å; N45-N48 WeakPolarHBondContact O-CA 3.4Å; N45-N48 WeakPolarHBondContact O-CB 3.3Å; N45-N48 PolarHBondContact O-N 3.37Å; I46-N48 VanDerWaalsContact C-N 3.31Å; I46-N48 PolarHBondContact O-N 2.76Å; N48-A50 VanDerWaalsContact C-N 3.32Å; N48-A50 PolarHBondContact O-N 3.41Å; N48-K51 WeakPolarHBondContact O-CB 2.9Å; N48-K51 PolarHBondContact O-N 3.27Å; N48-T52 PolarHBondContact O-N 3.33Å; N48-T52 PolarHBondContact O-OG1 3.44Å
49V77.1Confident78.2Confident6 Ų679 Ų794%0.03640%0.395CS..Hα-helixtrans-60.6-40.7174.6179.50000110.9I25 L42 N45 K51 T52 A53I25-V49 HydrophobicContact CD1-CB 4.34Å; I25-V49 HydrophobicContact CD1-CG1 3.93Å; I25-V49 HydrophobicContact CG1-CG1 4.16Å; I25-V49 HydrophobicContact CG2-CB 4.24Å; I25-V49 HydrophobicContact CG2-CG1 3.89Å; L42-V49 HydrophobicContact CB-CG1 4.41Å; L42-V49 HydrophobicContact CD2-CG1 3.57Å; N45-V49 WeakPolarHBondContact O-CG2 3.33Å; N45-V49 PolarHBondContact O-N 3.27Å; V49-K51 PolarHBondContact O-N 3.21Å; V49-T52 PolarHBondContact O-N 3.09Å; V49-T52 PolarHBondContact O-OG1 2.9Å; V49-A53 HydrophobicContact CG1-CB 4.22Å; V49-A53 WeakPolarHBondContact O-CB 3.32Å; V49-A53 PolarHBondContact O-N 3.5Å
50A82Confident78.5Confident19 Ų1977.5 Ų77.516%0.15739%0.39CS..Hα-helixtrans-66.8-18.2176.800000114.3K22 I25 I46 N48K22-A50 HydrophobicContact CG-CB 4.02Å; I25-A50 HydrophobicContact CD1-CB 3.65Å; I46-A50 WeakPolarHBondContact O-CB 3.4Å; I46-A50 PolarHBondContact O-N 3.05Å; N48-A50 VanDerWaalsContact C-N 3.32Å; N48-A50 PolarHBondContact O-N 3.41Å
51K82.2Confident78.6Confident175 Ų17575.2 Ų75.276%0.76138%0.38SS*.Hα-helixtrans-85.9-29.7175.3-70.9174.4-178.9-175.10112.1K47 N48 V49K47-K51 WeakPolarHBondContact O-CG 3.46Å; N48-K51 WeakPolarHBondContact O-CB 2.9Å; N48-K51 PolarHBondContact O-N 3.27Å; V49-K51 PolarHBondContact O-N 3.21Å
52T78.1Confident78.9Confident108 Ų10867 Ų6766%0.66334%0.344SS*.Hα-helixtrans-97.3-31.6-177.153.30000112.8N48 V49N48-T52 PolarHBondContact O-N 3.33Å; N48-T52 PolarHBondContact O-OG1 3.44Å; V49-T52 PolarHBondContact O-N 3.09Å; V49-T52 PolarHBondContact O-OG1 2.9Å
53A79.6Confident79Confident18 Ų1869 Ų6915%0.14935%0.354CS..SBendtrans-86.2129.8-177.800000112.6L42 V49 L58L42-A53 HydrophobicContact CD2-CB 4.2Å; V49-A53 HydrophobicContact CG1-CB 4.22Å; V49-A53 WeakPolarHBondContact O-CB 3.32Å; V49-A53 PolarHBondContact O-N 3.5Å; A53-L58 HydrophobicContact CB-CD2 4.01Å; A53-L58 HydrophobicContact CB-CG 4.32Å
54K85.8Confident79.2Confident144 Ų14467.1 Ų67.163%0.62635%0.346SS*.  trans-77.1149.1173.6-66.4-176.4-179.4-179.90110.5E56 Q57 L58K54-E56 VanDerWaalsContact C-N 3.34Å; K54-E56 PolarHBondContact O-N 3.47Å; K54-Q57 HydrophobicContact CB-CB 4.44Å; K54-Q57 HydrophobicContact CB-CG 4.09Å; K54-Q57 WeakPolarHBondContact O-CB 3.46Å; K54-Q57 PolarHBondContact O-N 3.05Å; K54-L58 PolarHBondContact O-N 2.76Å
55K79.1Confident79.8Confident35 Ų3564.9 Ų64.915%0.15232%0.323CS..Hα-helixtrans-54.8-49.7179.5-174.985.5162.3169.90110.6L14 S16 L19 K21 I24 Q57 L58 I59L14-K55 WeakPolarHBondContact O-CE 2.89Å; L14-K55 PolarHBondContact O-NZ 3.23Å; S16-K55 WeakPolarHBondContact O-CE 3.4Å; S16-K55 PolarHBondContact O-NZ 3.27Å; L19-K55 PolarHBondContact O-NZ 3.42Å; K21-K55 HydrophobicContact CG-CD 3.78Å; I24-K55 HydrophobicContact CD1-CD 4.34Å; K55-Q57 VanDerWaalsContact C-N 3.28Å; K55-Q57 PolarHBondContact O-N 3.35Å; K55-L58 WeakPolarHBondContact O-CB 3.48Å; K55-L58 PolarHBondContact O-N 2.96Å; K55-I59 HydrophobicContact CG-CD1 4.29Å; K55-I59 WeakPolarHBondContact O-CG1 3.49Å; K55-I59 PolarHBondContact O-N 3.25Å; K55-I59 VanDerWaalsContact O-N 3.11Å
56E77.5Confident79.3Confident139 Ų13960.5 Ų60.565%0.6530%0.299SS*.Hα-helixtrans-56-38176.5-73.1157.185.400113.6K54 L58 I59 I60K54-E56 VanDerWaalsContact C-N 3.34Å; K54-E56 PolarHBondContact O-N 3.47Å; E56-L58 VanDerWaalsContact C-N 3.31Å; E56-L58 PolarHBondContact O-N 2.93Å; E56-I59 PolarHBondContact O-N 2.8Å; E56-I60 VanDerWaalsContact O-CG1 3.3Å; E56-I60 WeakPolarHBondContact O-CG1 3.32Å; E56-I60 PolarHBondContact O-N 3.04Å
57Q78.9Confident78.6Confident109 Ų10965.5 Ų65.551%0.50932%0.321SS..Hα-helixtrans-66.3-34.8177.4-67.5-73.3-78.300111.9K54 K55 A61K54-Q57 HydrophobicContact CB-CB 4.44Å; K54-Q57 HydrophobicContact CB-CG 4.09Å; K54-Q57 WeakPolarHBondContact O-CB 3.46Å; K54-Q57 PolarHBondContact O-N 3.05Å; K55-Q57 VanDerWaalsContact C-N 3.28Å; K55-Q57 PolarHBondContact O-N 3.35Å; Q57-A61 WeakPolarHBondContact O-CB 3.5Å; Q57-A61 PolarHBondContact O-N 2.98Å
58L81.7Confident77.9Confident0 Ų061 Ų610%031%0.308CS..Hα-helixtrans-69.3-35.5174.7-60.6173.2000112.1K21 I24 I25 L42 A53 K54 K55 E56 Y62K21-L58 HydrophobicContact CB-CD1 3.76Å; K21-L58 HydrophobicContact CG-CD1 4.15Å; I24-L58 HydrophobicContact CG2-CB 3.88Å; I25-L58 HydrophobicContact CD1-CD1 3.96Å; I25-L58 HydrophobicContact CD1-CD2 4.14Å; I25-L58 HydrophobicContact CG1-CD1 3.77Å; I25-L58 HydrophobicContact CG1-CD2 3.38Å; I25-L58 HydrophobicContact CG1-CG 4.22Å; L42-L58 HydrophobicContact CD1-CD2 4.26Å; L42-L58 HydrophobicContact CD2-CD2 3.41Å; L42-L58 VanDerWaalsContact CD2-CD2 3.41Å; L42-L58 HydrophobicContact CG-CD2 4.49Å; A53-L58 HydrophobicContact CB-CD2 4.01Å; A53-L58 HydrophobicContact CB-CG 4.32Å; K54-L58 PolarHBondContact O-N 2.76Å; K55-L58 WeakPolarHBondContact O-CB 3.48Å; K55-L58 PolarHBondContact O-N 2.96Å; E56-L58 VanDerWaalsContact C-N 3.31Å; E56-L58 PolarHBondContact O-N 2.93Å; L58-Y62 VanDerWaalsContact O-CB 3.28Å; L58-Y62 WeakPolarHBondContact O-CB 3.17Å; L58-Y62 PolarHBondContact O-N 2.79Å
59I80.9Confident77Confident15 Ų1562.6 Ų62.68%0.07731%0.31CS..Hα-helixtrans-68.8-42.2177.3-55.4173.2000110.2L14 K15 K55 E56 Y62 N63L14-I59 HydrophobicContact CB-CD1 4.38Å; L14-I59 HydrophobicContact CB-CG1 4.03Å; L14-I59 HydrophobicContact CB-CG2 4.08Å; L14-I59 HydrophobicContact CD1-CG2 4.44Å; L14-I59 WeakPolarHBondContact O-CD1 3.28Å; K15-I59 HydrophobicContact CB-CD1 4.43Å; K15-I59 HydrophobicContact CG-CD1 3.73Å; K55-I59 HydrophobicContact CG-CD1 4.29Å; K55-I59 WeakPolarHBondContact O-CG1 3.49Å; K55-I59 PolarHBondContact O-N 3.25Å; K55-I59 VanDerWaalsContact O-N 3.11Å; E56-I59 PolarHBondContact O-N 2.8Å; I59-Y62 PolarHBondContact O-N 2.85Å; I59-N63 PolarHBondContact O-N 3.47Å; I59-N63 PolarHBondContact O-ND2 3.45Å
60I79.6Confident76.2Confident89 Ų8965.5 Ų65.546%0.45632%0.32SS..Hα-helixtrans-63.6-50.1176-65.4162.1000109.6E56 Y62 N63 D64E56-I60 VanDerWaalsContact O-CG1 3.3Å; E56-I60 WeakPolarHBondContact O-CG1 3.32Å; E56-I60 PolarHBondContact O-N 3.04Å; I60-Y62 VanDerWaalsContact C-N 3.28Å; I60-Y62 PolarHBondContact O-N 3.4Å; I60-N63 PolarHBondContact O-N 3.37Å; I60-D64 VanDerWaalsContact O-CB 3.32Å; I60-D64 WeakPolarHBondContact O-CB 3.42Å; I60-D64 PolarHBondContact O-N 2.9Å
61A78.9Confident75.2Confident0 Ų066.2 Ų66.20%032%0.32CS..Hα-helixtrans-59.5-38.3177.100000112.4I28 F36 H40 L42 Q57 L65I28-A61 HydrophobicContact CD1-CB 4.15Å; F36-A61 HydrophobicContact CE1-CB 4.27Å; F36-A61 WeakPolarHBondContact CE1-O 3.3Å; F36-A61 HydrophobicContact CZ-CB 4.38Å; F36-A61 WeakPolarHBondContact CZ-O 3.25Å; H40-A61 HydrophobicContact CB-CB 4.09Å; L42-A61 HydrophobicContact CD1-CB 3.82Å; Q57-A61 WeakPolarHBondContact O-CB 3.5Å; Q57-A61 PolarHBondContact O-N 2.98Å; A61-L65 VanDerWaalsContact O-CB 3.28Å; A61-L65 WeakPolarHBondContact O-CB 3.27Å; A61-L65 PolarHBondContact O-N 3.49Å
62Y81.9Confident73.6Confident0 Ų063.6 Ų63.60%031%0.314CS..Hα-helixtrans-65-46.2175.6-177.1-88.2000111.7E8 W9 L14 F27 I28 L58 I59 I60 L65 F66E8-Y62 PolarHBondContact N-OH 2.85Å; W9-Y62 AromaticContact CE3-CE2 3.86Å; W9-Y62 HydrophobicContact CE3-CE2 3.86Å; W9-Y62 HydrophobicContact CZ3-CE2 4.19Å; W9-Y62 PolarHBondContact N-OH 3.36Å; L14-Y62 HydrophobicContact CD1-CD1 3.39Å; L14-Y62 HydrophobicContact CD1-CE1 3.71Å; L14-Y62 HydrophobicContact CD1-CG 4.03Å; L14-Y62 HydrophobicContact CD2-CG 4.4Å; F27-Y62 AromaticContact CD1-CD2 3.89Å; F27-Y62 HydrophobicContact CD1-CD2 3.89Å; F27-Y62 AromaticContact CD1-CE2 3.44Å; F27-Y62 HydrophobicContact CD1-CE2 3.44Å; F27-Y62 VanDerWaalsContact CD1-CE2 3.44Å; F27-Y62 HydrophobicContact CE1-CD2 4.14Å; F27-Y62 AromaticContact CE1-CE2 3.41Å; F27-Y62 HydrophobicContact CE1-CE2 3.41Å; F27-Y62 VanDerWaalsContact CE1-CE2 3.41Å; F27-Y62 HydrophobicContact CG-CE2 4.33Å; F27-Y62 HydrophobicContact CZ-CE2 4.27Å; I28-Y62 HydrophobicContact CG1-CD2 4.18Å; L58-Y62 VanDerWaalsContact O-CB 3.28Å; L58-Y62 WeakPolarHBondContact O-CB 3.17Å; L58-Y62 PolarHBondContact O-N 2.79Å; I59-Y62 PolarHBondContact O-N 2.85Å; I60-Y62 VanDerWaalsContact C-N 3.28Å; I60-Y62 PolarHBondContact O-N 3.4Å; Y62-L65 WeakPolarHBondContact O-CB 3.26Å; Y62-L65 PolarHBondContact O-N 3.25Å; Y62-F66 HydrophobicContact CD1-CD2 4.4Å; Y62-F66 HydrophobicContact CD1-CE2 4.36Å; Y62-F66 HydrophobicContact CD2-CE2 4.24Å; Y62-F66 HydrophobicContact CE1-CD2 4.12Å; Y62-F66 AromaticContact CE1-CE2 3.83Å; Y62-F66 HydrophobicContact CE1-CE2 3.83Å; Y62-F66 AromaticContact CE2-CE2 3.69Å; Y62-F66 HydrophobicContact CE2-CE2 3.69Å; Y62-F66 HydrophobicContact CE2-CZ 4.39Å; Y62-F66 AromaticContact CZ-CE2 3.45Å; Y62-F66 VanDerWaalsContact CZ-CE2 3.45Å; Y62-F66 AromaticContact CZ-CZ 3.98Å; Y62-F66 VanDerWaalsContact O-CD2 3.27Å; Y62-F66 WeakPolarHBondContact O-CD2 3.26Å; Y62-F66 PolarHBondContact O-N 3.48Å
63N80.5Confident72.1Confident47 Ų4762.3 Ų62.325%0.25132%0.322SS..Hα-helixtrans-67.8-42179.1-74.1-63.5000112.2I59 I60 L65 F66 E67I59-N63 PolarHBondContact O-N 3.47Å; I59-N63 PolarHBondContact O-ND2 3.45Å; I60-N63 PolarHBondContact O-N 3.37Å; N63-L65 VanDerWaalsContact C-N 3.3Å; N63-L65 PolarHBondContact O-N 3.35Å; N63-F66 PolarHBondContact O-N 2.99Å; N63-F66 VanDerWaalsContact O-N 3.13Å; N63-E67 WeakPolarHBondContact O-CB 2.99Å; N63-E67 PolarHBondContact O-N 2.88Å
64D75Confident70.4Confident50 Ų5064.5 Ų64.527%0.26734%0.336SS..Hα-helixtrans-62.1-38.7178.3-161.6-72.2000111.1F36 I60 F66 E67 S68F36-D64 HydrophobicContact CE2-CB 4.19Å; F36-D64 WeakPolarHBondContact CE2-OD1 3.33Å; F36-D64 HydrophobicContact CZ-CB 4.13Å; I60-D64 VanDerWaalsContact O-CB 3.32Å; I60-D64 WeakPolarHBondContact O-CB 3.42Å; I60-D64 PolarHBondContact O-N 2.9Å; D64-F66 VanDerWaalsContact C-N 3.27Å; D64-F66 PolarHBondContact O-N 3.03Å; D64-E67 PolarHBondContact O-N 3.38Å; D64-S68 WeakPolarHBondContact O-CA 3.2Å; D64-S68 WeakPolarHBondContact O-CB 3.38Å; D64-S68 PolarHBondContact O-N 3.25Å; D64-S68 PolarHBondContact O-OG 2.92Å; D64-S68 PolarHBondContact OD1-OG 3.47Å
65L79.1Confident68.1Low0 Ų061.4 Ų61.40%032%0.324CS..Hα-helixtrans-54.5-43.7173.7176.261.3000112.4I28 A32 F36 A61 Y62 N63 K69 R70 F71I28-L65 HydrophobicContact CG2-CD2 4.45Å; A32-L65 HydrophobicContact CB-CD1 3.47Å; A32-L65 VanDerWaalsContact CB-CD1 3.47Å; A32-L65 HydrophobicContact CB-CD2 3.89Å; A32-L65 HydrophobicContact CB-CG 4.28Å; F36-L65 HydrophobicContact CD1-CD1 4.25Å; F36-L65 HydrophobicContact CE1-CB 3.88Å; F36-L65 HydrophobicContact CE1-CD1 4.36Å; F36-L65 HydrophobicContact CE2-CB 4.42Å; F36-L65 HydrophobicContact CG-CD1 4.44Å; F36-L65 HydrophobicContact CZ-CB 3.8Å; A61-L65 VanDerWaalsContact O-CB 3.28Å; A61-L65 WeakPolarHBondContact O-CB 3.27Å; A61-L65 PolarHBondContact O-N 3.49Å; Y62-L65 WeakPolarHBondContact O-CB 3.26Å; Y62-L65 PolarHBondContact O-N 3.25Å; N63-L65 VanDerWaalsContact C-N 3.3Å; N63-L65 PolarHBondContact O-N 3.35Å; L65-K69 PolarHBondContact O-N 2.79Å; L65-R70 WeakPolarHBondContact CD1-O 3.17Å; L65-F71 HydrophobicContact CD1-CD1 3.88Å; L65-F71 HydrophobicContact CD1-CE1 4.25Å; L65-F71 HydrophobicContact CD1-CG 4.49Å; L65-F71 HydrophobicContact CD2-CD1 4.26Å; L65-F71 HydrophobicContact CD2-CE1 4.19Å; L65-F71 HydrophobicContact CG-CD1 3.85Å; L65-F71 HydrophobicContact CG-CE1 3.74Å
66F69.6Low66.1Low18 Ų1865.4 Ų65.48%0.07935%0.353CS..Hα-helixtrans-79.6-30.7179.7-76.7-103000113.4L5 R7 F27 Y62 N63 D64 F71L5-F66 HydrophobicContact CB-CE1 3.97Å; L5-F66 HydrophobicContact CB-CZ 4.49Å; L5-F66 WeakPolarHBondContact O-CE1 3.4Å; R7-F66 HydrophobicContact CB-CE1 4.26Å; R7-F66 HydrophobicContact CG-CD1 3.49Å; R7-F66 VanDerWaalsContact CG-CD1 3.49Å; R7-F66 HydrophobicContact CG-CD2 4.44Å; R7-F66 HydrophobicContact CG-CE1 3.65Å; R7-F66 HydrophobicContact CG-CG 3.93Å; R7-F66 HydrophobicContact CG-CZ 4.2Å; F27-F66 AromaticContact CE1-CE2 3.88Å; F27-F66 HydrophobicContact CE1-CE2 3.88Å; F27-F66 AromaticContact CE1-CZ 3.97Å; F27-F66 HydrophobicContact CE1-CZ 3.97Å; F27-F66 HydrophobicContact CZ-CE2 4.42Å; F27-F66 HydrophobicContact CZ-CZ 4.04Å; Y62-F66 HydrophobicContact CD1-CD2 4.4Å; Y62-F66 HydrophobicContact CD1-CE2 4.36Å; Y62-F66 HydrophobicContact CD2-CE2 4.24Å; Y62-F66 HydrophobicContact CE1-CD2 4.12Å; Y62-F66 AromaticContact CE1-CE2 3.83Å; Y62-F66 HydrophobicContact CE1-CE2 3.83Å; Y62-F66 AromaticContact CE2-CE2 3.69Å; Y62-F66 HydrophobicContact CE2-CE2 3.69Å; Y62-F66 HydrophobicContact CE2-CZ 4.39Å; Y62-F66 AromaticContact CZ-CE2 3.45Å; Y62-F66 VanDerWaalsContact CZ-CE2 3.45Å; Y62-F66 AromaticContact CZ-CZ 3.98Å; Y62-F66 VanDerWaalsContact O-CD2 3.27Å; Y62-F66 WeakPolarHBondContact O-CD2 3.26Å; Y62-F66 PolarHBondContact O-N 3.48Å; N63-F66 PolarHBondContact O-N 2.99Å; N63-F66 VanDerWaalsContact O-N 3.13Å; D64-F66 VanDerWaalsContact C-N 3.27Å; D64-F66 PolarHBondContact O-N 3.03Å; F66-F71 HydrophobicContact CB-CZ 4.1Å; F66-F71 HydrophobicContact CD1-CE1 4.03Å; F66-F71 AromaticContact CD1-CZ 3.52Å; F66-F71 HydrophobicContact CD1-CZ 3.52Å; F66-F71 HydrophobicContact CD2-CE1 4.08Å; F66-F71 HydrophobicContact CD2-CZ 4.17Å; F66-F71 HydrophobicContact CE1-CE1 4.07Å; F66-F71 AromaticContact CE1-CZ 3.94Å; F66-F71 HydrophobicContact CE1-CZ 3.94Å; F66-F71 HydrophobicContact CE2-CE1 4.15Å; F66-F71 HydrophobicContact CG-CE1 4.04Å; F66-F71 AromaticContact CG-CZ 3.66Å; F66-F71 HydrophobicContact CG-CZ 3.66Å; F66-F71 HydrophobicContact CZ-CE1 4.15Å; F66-F71 HydrophobicContact CZ-CZ 4.45Å
67E66.6Low64.4Low150 Ų15066.6 Ų66.670%0.70136%0.362SS*.Hα-helixtrans-73.8-48176.6-171165.6105.200111.4N63 D64 K69N63-E67 WeakPolarHBondContact O-CB 2.99Å; N63-E67 PolarHBondContact O-N 2.88Å; D64-E67 PolarHBondContact O-N 3.38Å; E67-K69 PolarHBondContact O-N 2.87Å
68S62.5Low62.6Low53 Ų5369.5 Ų69.537%0.37138%0.376SS..THydrogen-bonded Turntrans-71.5-14.8178.3-66.70000113D64 R70D64-S68 WeakPolarHBondContact O-CA 3.2Å; D64-S68 WeakPolarHBondContact O-CB 3.38Å; D64-S68 PolarHBondContact O-N 3.25Å; D64-S68 PolarHBondContact O-OG 2.92Å; D64-S68 PolarHBondContact OD1-OG 3.47Å; S68-R70 PolarHBondContact O-N 2.85Å
69K61.3Low60.5Low140 Ų14075.7 Ų75.761%0.60941%0.409SS*.THydrogen-bonded Turntrans50.127.4-174.5-59.8-179.1-179.9179.60112.8L65 E67 F71 S74L65-K69 PolarHBondContact O-N 2.79Å; E67-K69 PolarHBondContact O-N 2.87Å; K69-F71 HydrophobicContact CB-CD2 4.28Å; K69-F71 HydrophobicContact CB-CE2 4.25Å; K69-F71 HydrophobicContact CG-CE2 4.4Å; K69-F71 PolarHBondContact O-N 3.28Å; K69-S74 PolarHBondContact O-OG 3.46Å; K69-S74 VanDerWaalsContact O-OG 3.12Å
70R58.6Low58.2Low66 Ų6681.7 Ų81.725%0.24945%0.446CS..  trans-82.545.3177.7-71.8173.497.7171.410.2110.8A33 F36 E39 L65 S68 E75A33-R70 PolarHBondContact N-O 3.27Å; A33-R70 VanDerWaalsContact N-O 3.11Å; F36-R70 HydrophobicContact CD2-CB 4.34Å; E39-R70 IonicContact OE1-NH1 2.72Å; E39-R70 PolarHBondContact OE1-NH1 3.04Å; L65-R70 WeakPolarHBondContact CD1-O 3.17Å; S68-R70 PolarHBondContact O-N 2.85Å; R70-E75 IonicContact CZ-OE1 2.69Å; R70-E75 IonicContact CZ-OE2 3.53Å; R70-E75 IonicContact NE-OE1 2.67Å; R70-E75 IonicContact NE-OE2 2.72Å; R70-E75 PolarHBondContact NE-OE2 3.41Å; R70-E75 VanDerWaalsContact NH2-CD 3.27Å; R70-E75 IonicContact NH2-OE1 2.64Å; R70-E75 PolarHBondContact NH2-OE1 3.23Å; R70-E75 IonicContact NH2-OE2 2.8Å; R70-E75 PolarHBondContact NH2-OE2 3.19Å; R70-E75 VanDerWaalsContact NH2-OE2 3.11Å
71F61Low56.2Low35 Ų3583 Ų8315%0.15446%0.458CS..BIsolated β-bridgetrans-69.3151.5173.1-58.2-74.7000109.3L5 N31 L65 F66 K69 G73 S74L5-F71 HydrophobicContact CB-CD1 4.46Å; L5-F71 HydrophobicContact CB-CE1 3.99Å; L5-F71 HydrophobicContact CB-CZ 4.06Å; L5-F71 HydrophobicContact CD1-CB 3.91Å; L5-F71 HydrophobicContact CD1-CD1 3.2Å; L5-F71 HydrophobicContact CD1-CD2 4.22Å; L5-F71 HydrophobicContact CD1-CE1 3.59Å; L5-F71 HydrophobicContact CD1-CG 3.52Å; L5-F71 HydrophobicContact CD1-CZ 4.23Å; L5-F71 HydrophobicContact CG-CD1 4.43Å; L5-F71 HydrophobicContact CG-CE1 4.44Å; N31-F71 CarbonylContact O-C 3.5Å; N31-F71 VanDerWaalsContact O-CA 3.32Å; N31-F71 WeakPolarHBondContact O-CA 3.27Å; L65-F71 HydrophobicContact CD1-CD1 3.88Å; L65-F71 HydrophobicContact CD1-CE1 4.25Å; L65-F71 HydrophobicContact CD1-CG 4.49Å; L65-F71 HydrophobicContact CD2-CD1 4.26Å; L65-F71 HydrophobicContact CD2-CE1 4.19Å; L65-F71 HydrophobicContact CG-CD1 3.85Å; L65-F71 HydrophobicContact CG-CE1 3.74Å; F66-F71 HydrophobicContact CB-CZ 4.1Å; F66-F71 HydrophobicContact CD1-CE1 4.03Å; F66-F71 AromaticContact CD1-CZ 3.52Å; F66-F71 HydrophobicContact CD1-CZ 3.52Å; F66-F71 HydrophobicContact CD2-CE1 4.08Å; F66-F71 HydrophobicContact CD2-CZ 4.17Å; F66-F71 HydrophobicContact CE1-CE1 4.07Å; F66-F71 AromaticContact CE1-CZ 3.94Å; F66-F71 HydrophobicContact CE1-CZ 3.94Å; F66-F71 HydrophobicContact CE2-CE1 4.15Å; F66-F71 HydrophobicContact CG-CE1 4.04Å; F66-F71 AromaticContact CG-CZ 3.66Å; F66-F71 HydrophobicContact CG-CZ 3.66Å; F66-F71 HydrophobicContact CZ-CE1 4.15Å; F66-F71 HydrophobicContact CZ-CZ 4.45Å; K69-F71 HydrophobicContact CB-CD2 4.28Å; K69-F71 HydrophobicContact CB-CE2 4.25Å; K69-F71 HydrophobicContact CG-CE2 4.4Å; K69-F71 PolarHBondContact O-N 3.28Å; F71-G73 PolarHBondContact O-N 3.02Å; F71-S74 PolarHBondContact O-N 3.12Å; F71-S74 PolarHBondContact O-OG 3.01Å
72L49.4Very low54.3Low120 Ų12090.5 Ų90.563%0.62849%0.493SS*.THydrogen-bonded Turntrans-49104.3-179.5-161.197.9000109.8N31 A32N31-L72 PolarHBondContact O-N 3.49Å; A32-L72 WeakPolarHBondContact O-CD1 3.43Å
73G47.5Very low51.9Low80 Ų8098.6 Ų98.683%0.82553%0.531SS*.THydrogen-bonded Turntrans132.10.6-176.800000117.2F71F71-G73 PolarHBondContact O-N 3.02Å
74S42.9Very low50.2Low65 Ų65103 Ų10346%0.45556%0.559SS.*  trans-117.617.3-177.158.50000117.5K69 F71K69-S74 PolarHBondContact O-OG 3.46Å; K69-S74 VanDerWaalsContact O-OG 3.12Å; F71-S74 PolarHBondContact O-N 3.12Å; F71-S74 PolarHBondContact O-OG 3.01Å
75E36.9Very low48.2Very low79 Ų79109.3 Ų109.337%0.36958%0.584SS.*  trans-122.9127.9171.8-64.7-165.883.800113.6S35 R70S35-E75 VanDerWaalsContact CB-OE2 3.27Å; S35-E75 WeakPolarHBondContact CB-OE2 3.32Å; S35-E75 PolarHBondContact OG-OE2 3.2Å; R70-E75 IonicContact CZ-OE1 2.69Å; R70-E75 IonicContact CZ-OE2 3.53Å; R70-E75 IonicContact NE-OE1 2.67Å; R70-E75 IonicContact NE-OE2 2.72Å; R70-E75 PolarHBondContact NE-OE2 3.41Å; R70-E75 VanDerWaalsContact NH2-CD 3.27Å; R70-E75 IonicContact NH2-OE1 2.64Å; R70-E75 PolarHBondContact NH2-OE1 3.23Å; R70-E75 IonicContact NH2-OE2 2.8Å; R70-E75 PolarHBondContact NH2-OE2 3.19Å; R70-E75 VanDerWaalsContact NH2-OE2 3.11Å
76P38Very low45.8Very low118 Ų118116 Ų11677%0.76662%0.62SS**  trans-72.6139.4179.230.2-33.2000111E78P76-E78 PolarHBondContact O-N 2.97Å
77I42.4Very low44Very low165 Ų165120.3 Ų120.385%0.84665%0.648SS**  trans-87.494.2178.2-50.1155.7000107.1
78E40.5Very low42.3Very low170 Ų170122.5 Ų122.579%0.79466%0.655SS**  trans-95.6132.5162.4-138.4124.286.600108.2P76P76-E78 PolarHBondContact O-N 2.97Å
79D36.7Very low41.4Very low129 Ų129127.8 Ų127.869%0.6968%0.677SS**  trans63.694.4165.6-83.5-91.9000120.7
80V33.6Very low39.8Very low142 Ų142128.6 Ų128.686%0.86169%0.688SS**  trans-145.768.8135.1-1660000109.9
81T37.7Very low38.7Very low115 Ų115132.3 Ų132.371%0.70671%0.713SS**  trans-96.490.1155.449.60000108.1
82E38.1Very low37.6Very low159 Ų159138.8 Ų138.874%0.74374%0.741SS**  trans-176133.1149.8-110.9171.69100111.5
83H32.1Very low37.6Very low169 Ų169138.2 Ų138.278%0.78275%0.745SS**  trans94.165.3171.7-53.286.9000118.3
84V44.4Very low36.6Very low139 Ų139143.8 Ų143.884%0.84275%0.746SS**  trans-75.4126.2138.71760000108
85K32.4Very low36.2Very low184 Ų184149.9 Ų149.980%0.877%0.767SS**  trans-176.5123.1143.3-104.4167.6-168.7179.90114.4
86N28.8Very low35.8Very low140 Ų140152.3 Ų152.375%0.74979%0.787SS**  trans76.2136.9153.9-59.583.6000117.4
87V32.6Very low35.4Very low109 Ų109153.8 Ų153.866%0.66179%0.794SS**  cis-173.4144.89.21210000110.6
88K30.4Very low34.6Very low196 Ų196153.8 Ų153.885%0.85279%0.79SS**  trans65.3139.7147-65.7173.9-171.1179.70124.3
89I43.7Very low34.1Very low163 Ų163152.2 Ų152.284%0.83679%0.792SS**  trans-97.9145.1-174.1-63.6147.8000109.5
90D28.4Very low33.8Very low157 Ų157151.6 Ų151.684%0.8479%0.793SS**  trans-159120.1137.9-141.9-114.9000113.5
91D35.4Very low33.8Very low144 Ų144152.5 Ų152.577%0.7779%0.792SS**  trans62.4147.2144.1-135.2-105000125.3
92K38.3Very low33.4Very low172 Ų172152.3 Ų152.375%0.74878%0.783SS**  trans-101.3-169.7-148.7-121.3177.7177.6172.20112.6
93P49.2Very low33.4Very low108 Ų108147.4 Ų147.470%0.70178%0.776SS**  cis-138.9149.4-9.329.6-7000116.6
94K26.8Very low34.5Very low196 Ų196144.2 Ų144.285%0.85277%0.77SS**  trans-162.2113.8144.6-119.4171.1-176.5175.60112.6
95E34Very low35.2Very low194 Ų194141.5 Ų141.591%0.90776%0.755SS**  trans40.979.8145.9-151.5167.7102.800117.7
96V29.1Very low37.2Very low130 Ų130135.5 Ų135.579%0.78873%0.729SS**  trans-145.1118.9156.8-77.50000107.2E98V96-E98 PolarHBondContact O-N 3Å
97V28.9Very low39.6Very low148 Ų148130.2 Ų130.290%0.89770%0.7SS**  trans-71118177.1-166.10000107V99V97-V99 PolarHBondContact O-N 2.89Å; V97-V99 VanDerWaalsContact O-N 3.11Å
98E26Very low41.8Very low165 Ų165131.1 Ų131.177%0.77170%0.695SS**  trans-51.5104.9-169.2-72.8161.896.200113.2V96 V100V96-E98 PolarHBondContact O-N 3Å; E98-V100 PolarHBondContact O-N 3.28Å
99V28.7Very low44.3Very low137 Ų137124.7 Ų124.783%0.8367%0.667SS**  trans-65.5109.5151.5-91.30000107V97 D101V97-V99 PolarHBondContact O-N 2.89Å; V97-V99 VanDerWaalsContact O-N 3.11Å; V99-D101 PolarHBondContact O-N 3.23Å; V99-D101 VanDerWaalsContact O-N 3.16Å
100V30.5Very low46Very low117 Ų117119.8 Ų119.871%0.70965%0.647SS**  trans-62.5115.3175.8-175.30000107.8E98 E102E98-V100 PolarHBondContact O-N 3.28Å; V100-E102 PolarHBondContact O-N 3.11Å; V100-E102 VanDerWaalsContact O-N 3.08Å
101D33.8Very low48.4Very low160 Ų160115.6 Ų115.686%0.85663%0.627SS**  trans-47.1104.1169.1-171-105.8000110.6V99V99-D101 PolarHBondContact O-N 3.23Å; V99-D101 VanDerWaalsContact O-N 3.16Å
102E29.7Very low50.3Low111 Ų111113.5 Ų113.552%0.51962%0.616SS.*  trans-155.761.5171.3-136.7-174.693.600111.2V100 K169V100-E102 PolarHBondContact O-N 3.11Å; V100-E102 VanDerWaalsContact O-N 3.08Å; E102-K169 IonicContact OE1-NZ 2.9Å; E102-K169 PolarHBondContact OE1-NZ 2.87Å; E102-K169 IonicContact OE2-NZ 3.11Å; E102-K169 PolarHBondContact OE2-NZ 3.24Å
103G38.7Very low52Low57 Ų57111.2 Ų111.259%0.58861%0.605SS**SBendtrans66.8174.8170.200000115.6
104P53.9Low53.6Low101 Ų101113.2 Ų113.266%0.65660%0.603SS**SBendtrans-58.1141.6174.323.4-31.5000109.9K106P104-K106 WeakPolarHBondContact O-CG 3.44Å; P104-K106 PolarHBondContact O-N 3Å
105P60.2Low56Low82 Ų82104.8 Ų104.853%0.53257%0.572SS.*  trans-56.2116178.619.8-29.5000109.6F107 W192P105-F107 HydrophobicContact CB-CD1 3.77Å; P105-F107 HydrophobicContact CB-CE1 3.57Å; P105-F107 PolarHBondContact O-N 3.18Å; P105-W192 HydrophobicContact CB-CH2 4.09Å; P105-W192 HydrophobicContact CB-CZ3 4.23Å
106K74.4Confident58Low59 Ų59100 Ų10026%0.25755%0.552SS.*SBendtrans-85.838.6-178.5-52.7-167.7176.1-168.40111.5P104 E189 E191 W192P104-K106 WeakPolarHBondContact O-CG 3.44Å; P104-K106 PolarHBondContact O-N 3Å; K106-E189 HydrophobicContact CB-CB 3.89Å; K106-E189 HydrophobicContact CB-CG 4.11Å; K106-E189 VanDerWaalsContact O-CB 3.27Å; K106-E189 WeakPolarHBondContact O-CB 3.45Å; K106-E189 WeakPolarHBondContact O-CG 3.32Å; K106-E189 PolarHBondContact O-N 3.22Å; K106-E191 HydrophobicContact CD-CB 3.81Å; K106-E191 HydrophobicContact CD-CG 4.38Å; K106-E191 VanDerWaalsContact CD-OE2 3.28Å; K106-E191 WeakPolarHBondContact CD-OE2 3.39Å; K106-E191 WeakPolarHBondContact CE-OE2 2.95Å; K106-E191 IonicContact NZ-OE1 2.95Å; K106-E191 PolarHBondContact NZ-OE1 3.5Å; K106-E191 IonicContact NZ-OE2 3.53Å; K106-E191 PolarHBondContact NZ-OE2 2.8Å; K106-W192 HydrophobicContact CB-CB 4.36Å; K106-W192 HydrophobicContact CB-CD2 4.05Å; K106-W192 HydrophobicContact CB-CG 3.82Å; K106-W192 HydrophobicContact CG-CG 4.44Å
107F77.9Confident60.3Low28 Ų2899.6 Ų99.612%0.12354%0.54CS..EExtended strand (participates in β ladder)trans-142.5145.8174.276.9-80.2000109.8P105 K109 E173 E187 I188 W192P105-F107 HydrophobicContact CB-CD1 3.77Å; P105-F107 HydrophobicContact CB-CE1 3.57Å; P105-F107 PolarHBondContact O-N 3.18Å; F107-K109 HydrophobicContact CE2-CB 4.39Å; F107-E173 HydrophobicContact CD1-CB 4.34Å; F107-E173 HydrophobicContact CE1-CB 3.52Å; F107-E173 HydrophobicContact CE1-CG 4.45Å; F107-E173 HydrophobicContact CZ-CB 3.74Å; F107-E187 CarbonylContact C-O 3.49Å; F107-E187 WeakPolarHBondContact CA-O 3.23Å; F107-I188 HydrophobicContact CB-CB 4.46Å; F107-I188 HydrophobicContact CB-CG1 3.95Å; F107-W192 AromaticContact CD1-CE3 3.64Å; F107-W192 HydrophobicContact CD1-CE3 3.64Å; F107-W192 HydrophobicContact CD1-CH2 4.5Å; F107-W192 AromaticContact CD1-CZ3 3.43Å; F107-W192 HydrophobicContact CD1-CZ3 3.43Å; F107-W192 VanDerWaalsContact CD1-CZ3 3.43Å; F107-W192 HydrophobicContact CE1-CE3 4.31Å; F107-W192 AromaticContact CE1-CZ3 3.66Å; F107-W192 HydrophobicContact CE1-CZ3 3.66Å
108F80.4Confident62.5Low129 Ų12997.5 Ų97.557%0.56653%0.528SS*.EExtended strand (participates in β ladder)trans-113132.4173.5-68.3-89.6000109.1L186 E187F108-L186 CarbonylContact O-C 3.58Å; F108-L186 WeakPolarHBondContact O-CA 3.24Å; F108-E187 HydrophobicContact CB-CB 4.22Å; F108-E187 PolarHBondContact N-O 3.48Å; F108-E187 PolarHBondContact O-N 3.23Å
109K81.4Confident65.1Low60 Ų6093.5 Ų93.526%0.26151%0.512SS..EExtended strand (participates in β ladder)trans-111.9129.2175.1173.7-175.4167.5-168.70109.8F107 V111 T177 E182 A184 K185 L186F107-K109 HydrophobicContact CE2-CB 4.39Å; K109-V111 VanDerWaalsContact CE-CG2 3.49Å; K109-T177 WeakPolarHBondContact CD-OG1 3.46Å; K109-T177 VanDerWaalsContact NZ-C 3.33Å; K109-T177 PolarHBondContact NZ-O 2.89Å; K109-T177 PolarHBondContact NZ-OG1 2.77Å; K109-E182 WeakPolarHBondContact CE-OE1 3.34Å; K109-E182 IonicContact NZ-OE1 3.38Å; K109-E182 PolarHBondContact NZ-OE1 3.32Å; K109-A184 HydrophobicContact CG-CB 4.13Å; K109-K185 CarbonylContact C-O 3.54Å; K109-K185 WeakPolarHBondContact CA-O 3.28Å; K109-L186 HydrophobicContact CB-CD2 3.63Å; K109-L186 HydrophobicContact CD-CD2 4.14Å; K109-L186 HydrophobicContact CG-CD2 3.63Å
110S79.6Confident67.6Low61 Ų6191.4 Ų91.443%0.42749%0.492SS..EExtended strand (participates in β ladder)trans-118.9116.8170.1-70.30000110L112 A184 K185S110-L112 PolarHBondContact O-N 3.41Å; S110-A184 CarbonylContact O-C 3.6Å; S110-A184 VanDerWaalsContact O-CA 3.26Å; S110-A184 WeakPolarHBondContact O-CA 3.21Å; S110-K185 PolarHBondContact N-O 3.34Å; S110-K185 PolarHBondContact O-N 2.91Å
111V79.1Confident70.2Confident68 Ų6886 Ų8641%0.41246%0.459SS..EExtended strand (participates in β ladder)trans-76.7112177.3-178.10000109.4K109 K114 E182K109-V111 VanDerWaalsContact CE-CG2 3.49Å; V111-K114 HydrophobicContact CG1-CG 4.1Å; V111-E182 HydrophobicContact CG1-CG 3.84Å
112L76.1Confident72.5Confident101 Ų10185.7 Ų85.753%0.52945%0.45SS..EExtended strand (participates in β ladder)trans-80.9-42.5176-71.5157.6000111S110 T183 K185 E213S110-L112 PolarHBondContact O-N 3.41Å; L112-T183 WeakPolarHBondContact CA-O 3.42Å; L112-T183 HydrophobicContact CB-CG2 4.39Å; L112-T183 WeakPolarHBondContact CB-O 3.47Å; L112-T183 HydrophobicContact CD1-CG2 4.24Å; L112-T183 PolarHBondContact N-O 3.18Å; L112-K185 HydrophobicContact CD1-CB 3.93Å; L112-K185 HydrophobicContact CG-CB 4.38Å; L112-E213 HydrophobicContact CD1-CG 3.74Å; L112-E213 WeakPolarHBondContact CD1-OE2 3.5Å
113K74.5Confident75Confident123 Ų12388.1 Ų88.154%0.53546%0.459SS..EExtended strand (participates in β ladder)trans-134.9120.2178.6-174.5-177.5175.9-173.20108.7G115 E182 T183K113-G115 PolarHBondContact O-N 2.98Å; K113-E182 CarbonylContact O-C 3.58Å; K113-E182 WeakPolarHBondContact O-CA 3.37Å; K113-E182 WeakPolarHBondContact O-CG 3.46Å; K113-T183 PolarHBondContact N-O 2.92Å; K113-T183 PolarHBondContact O-N 3.24Å
114K81Confident76.9Confident151 Ų15186.8 Ų86.866%0.65745%0.445SS*.  trans-64.6132.3176.6-67.4170.6179.8170.30109.2V111V111-K114 HydrophobicContact CG1-CG 4.1Å
115G78.2Confident78.2Confident19 Ų1984 Ų8420%0.19643%0.425CS..  trans-83.5-157.3169.800000111.6K113 K117 S179 K180K113-G115 PolarHBondContact O-N 2.98Å; G115-K117 PolarHBondContact O-N 2.84Å; G115-S179 VanDerWaalsContact CA-OG 3.32Å; G115-S179 WeakPolarHBondContact CA-OG 3.35Å; G115-K180 WeakPolarHBondContact CA-O 3.34Å
116D75.8Confident79.3Confident92 Ų9282.7 Ų82.749%0.49241%0.413SS..  trans-70.5-16.6-178.5-168.5-100.6000113.4T118 K180D116-T118 PolarHBondContact O-N 2.98Å; D116-T118 PolarHBondContact O-OG1 3.42Å; D116-T118 VanDerWaalsContact O-OG1 3.13Å; D116-T118 WeakPolarHBondContact OD1-CB 3.28Å; D116-T118 PolarHBondContact OD1-OG1 3.2Å; D116-K180 PolarHBondContact N-O 3.47Å
117K76.9Confident79.9Confident123 Ų12379.9 Ų79.954%0.53540%0.401SS..SBendtrans53.411.4-176.2-58.2-174.3177.1-171.50115.8G115 F120 S179G115-K117 PolarHBondContact O-N 2.84Å; K117-F120 HydrophobicContact CB-CZ 4.49Å; K117-F120 WeakPolarHBondContact O-CE2 3.06Å; K117-F120 WeakPolarHBondContact O-CZ 3.33Å; K117-S179 VanDerWaalsContact N-CB 3.27Å; K117-S179 PolarHBondContact N-OG 3.28Å
118T75.9Confident80.2Confident104 Ų10479.4 Ų79.464%0.63840%0.401SS*.SBendtrans-111.2-44.3176.7-39.90000110.8D116 F120D116-T118 PolarHBondContact O-N 2.98Å; D116-T118 PolarHBondContact O-OG1 3.42Å; D116-T118 VanDerWaalsContact O-OG1 3.13Å; D116-T118 WeakPolarHBondContact OD1-CB 3.28Å; D116-T118 PolarHBondContact OD1-OG1 3.2Å; T118-F120 PolarHBondContact O-N 2.87Å
119N79.7Confident80.4Confident81 Ų8173.3 Ų73.343%0.43337%0.374SS..  trans-94.596-179.1-57.6116.6000110.8S179 K180N119-S179 CarbonylContact O-C 3.44Å; N119-S179 WeakPolarHBondContact O-CA 3.45Å; N119-K180 HydrophobicContact CB-CB 3.83Å; N119-K180 HydrophobicContact CB-CD 4.49Å; N119-K180 PolarHBondContact O-N 3.25Å
120F82.5Confident80.6Confident93 Ų9371 Ų7141%0.40836%0.364SS..  trans-99.1136.2169.2-59.8-88.5000109.5K117 T118 M178K117-F120 HydrophobicContact CB-CZ 4.49Å; K117-F120 WeakPolarHBondContact O-CE2 3.06Å; K117-F120 WeakPolarHBondContact O-CZ 3.33Å; T118-F120 PolarHBondContact O-N 2.87Å; F120-M178 WeakPolarHBondContact CD1-O 3.34Å
121P83.9Confident80.8Confident4 Ų469.6 Ų69.63%0.02635%0.349CS..  trans-71.3144.4177.132.4-33.4000110.5V127 V162 I175 L176 M178 L216 V219P121-V127 HydrophobicContact CB-CG1 3.38Å; P121-V127 HydrophobicContact CG-CG1 4Å; P121-V162 HydrophobicContact CB-CG1 4.04Å; P121-I175 HydrophobicContact CG-CG2 4.17Å; P121-I175 WeakPolarHBondContact CG-O 3.36Å; P121-L176 VanDerWaalsContact O-CD2 3.31Å; P121-L176 WeakPolarHBondContact O-CD2 3.28Å; P121-M178 WeakPolarHBondContact CD-O 3.32Å; P121-L216 HydrophobicContact CG-CD2 4.32Å; P121-V219 HydrophobicContact CB-CG1 3.68Å; P121-V219 HydrophobicContact CB-CG2 4.04Å; P121-V219 HydrophobicContact CG-CG2 4.46Å
122K82.5Confident81.1Confident152 Ų15267.8 Ų67.866%0.66134%0.339SS*.  trans-108.6163.9177.7-55.2175-178.5174.10110.2G124 D125 V162K122-G124 PolarHBondContact O-N 2.75Å; K122-G124 VanDerWaalsContact O-N 3.09Å; K122-D125 WeakPolarHBondContact CA-OD2 3.12Å; K122-D125 WeakPolarHBondContact CB-OD2 3.49Å; K122-D125 PolarHBondContact N-OD2 3.25Å; K122-D125 WeakPolarHBondContact O-CB 3.18Å; K122-D125 PolarHBondContact O-N 3.31Å; K122-V162 WeakPolarHBondContact O-CG1 3.29Å
123K81.5Confident81.5Confident163 Ų16363 Ų6371%0.70931%0.314SS*.THydrogen-bonded Turntrans-53.9116.7175-169.6175.1-164.7176.10110.4G163K123-G163 WeakPolarHBondContact CE-O 3.48Å; K123-G163 VanDerWaalsContact CG-O 3.32Å; K123-G163 WeakPolarHBondContact CG-O 3.32Å
124G80Confident81.9Confident28 Ų2858.2 Ų58.229%0.28930%0.296SS..THydrogen-bonded Turntrans99.4-13.4-179.300000115.4K122 V162K122-G124 PolarHBondContact O-N 2.75Å; K122-G124 VanDerWaalsContact O-N 3.09Å; G124-V162 PolarHBondContact N-O 3.44Å
125D79.9Confident81.9Confident44 Ų4452 Ų5224%0.23527%0.27CS..  trans-67.6150.8177.2-75.5-31000111.1K122 K161 V162 V219 D220K122-D125 WeakPolarHBondContact CA-OD2 3.12Å; K122-D125 WeakPolarHBondContact CB-OD2 3.49Å; K122-D125 PolarHBondContact N-OD2 3.25Å; K122-D125 WeakPolarHBondContact O-CB 3.18Å; K122-D125 PolarHBondContact O-N 3.31Å; D125-K161 VanDerWaalsContact O-CA 3.28Å; D125-K161 WeakPolarHBondContact O-CA 3.36Å; D125-V162 PolarHBondContact O-N 3.3Å; D125-V162 VanDerWaalsContact O-N 3.07Å; D125-V219 HydrophobicContact CB-CG1 4.35Å; D125-D220 WeakPolarHBondContact CB-O 3.44Å
126N84.5Confident81.9Confident53 Ų5357.4 Ų57.428%0.28329%0.29SS..EExtended strand (participates in β ladder)trans-91.2110.9177.6-173.582.8000109.6D220N126-D220 HydrophobicContact CB-CB 4.41Å; N126-D220 PolarHBondContact N-O 3.48Å; N126-D220 PolarHBondContact O-N 3.49Å
127V86.3Confident81.9Confident0 Ų059.7 Ų59.70%030%0.302CS..EExtended strand (participates in β ladder)trans-100.6141.3179.3-64.40000110.5P121 S159 F160 V162 I175 L216 V219P121-V127 HydrophobicContact CB-CG1 3.38Å; P121-V127 HydrophobicContact CG-CG1 4Å; V127-S159 WeakPolarHBondContact O-CA 3.27Å; V127-F160 HydrophobicContact CG2-CD1 3.97Å; V127-F160 HydrophobicContact CG2-CD2 4.27Å; V127-F160 HydrophobicContact CG2-CE1 3.59Å; V127-F160 HydrophobicContact CG2-CE2 3.92Å; V127-F160 HydrophobicContact CG2-CG 4.29Å; V127-F160 HydrophobicContact CG2-CZ 3.55Å; V127-F160 WeakPolarHBondContact CG2-O 3.35Å; V127-F160 PolarHBondContact N-O 2.76Å; V127-F160 PolarHBondContact O-N 2.89Å; V127-V162 HydrophobicContact CG1-CB 4.36Å; V127-V162 HydrophobicContact CG1-CG1 4.07Å; V127-V162 HydrophobicContact CG2-CB 4.19Å; V127-I175 HydrophobicContact CG1-CG2 4.4Å; V127-I175 HydrophobicContact CG2-CG2 4.29Å; V127-L216 HydrophobicContact CB-CD1 3.93Å; V127-L216 HydrophobicContact CG1-CD1 4.26Å; V127-V219 HydrophobicContact CG1-CG1 4.48Å; V127-V219 HydrophobicContact CG1-CG2 4.31Å
128S85.2Confident81.8Confident19 Ų1956.1 Ų56.113%0.13330%0.3CS..EExtended strand (participates in β ladder)trans-114.7120.2170.5-60.80000109.7L158 S159 V217 A218S128-L158 CarbonylContact C-O 3.54Å; S128-L158 VanDerWaalsContact CA-O 3.28Å; S128-L158 WeakPolarHBondContact CA-O 3.21Å; S128-S159 PolarHBondContact OG-OG 3.46Å; S128-V217 WeakPolarHBondContact O-CA 3.22Å; S128-V217 WeakPolarHBondContact O-CB 3.33Å; S128-V217 PolarHBondContact O-N 2.94Å; S128-A218 PolarHBondContact N-O 3.42Å; S128-A218 PolarHBondContact O-N 2.91Å; S128-A218 VanDerWaalsContact O-N 3.1Å
129C84.2Confident81.8Confident0 Ų054.5 Ų54.50%029%0.29CS..EExtended strand (participates in β ladder)trans-138.2155.6-178.866.70000113.5L158 V214 E215 L216C129-L158 PolarHBondContact N-O 3.25Å; C129-L158 PolarHBondContact O-N 2.78Å; C129-V214 HydrophobicContact CB-CG1 3.86Å; C129-E215 CarbonylContact C-O 3.53Å; C129-E215 WeakPolarHBondContact CA-O 3.31Å; C129-E215 VanDerWaalsContact CB-O 3.24Å; C129-E215 WeakPolarHBondContact CB-O 3.19Å; C129-L216 HydrophobicContact CB-CD1 4.2Å
130W85.3Confident81.9Confident13 Ų1354.5 Ų54.55%0.04929%0.293CS..EExtended strand (participates in β ladder)trans-97.8146.1164.1-67.3112.4000109N144 I145 K152 K156 P157 V214 E215 V217W130-N144 HydrophobicContact CE3-CB 4.38Å; W130-N144 WeakPolarHBondContact CZ3-O 3.47Å; W130-I145 HydrophobicContact CB-CD1 4.35Å; W130-I145 HydrophobicContact CB-CG1 4.02Å; W130-K152 HydrophobicContact CZ2-CG 4.21Å; W130-K156 WeakPolarHBondContact CH2-O 3.31Å; W130-P157 HydrophobicContact CD2-CB 4.22Å; W130-P157 HydrophobicContact CH2-CB 4.41Å; W130-P157 HydrophobicContact CZ2-CB 4Å; W130-V214 CarbonylContact O-C 3.56Å; W130-V214 WeakPolarHBondContact O-CA 3.3Å; W130-E215 HydrophobicContact CB-CB 4.23Å; W130-E215 VanDerWaalsContact CD1-OE1 3.23Å; W130-E215 PolarHBondContact N-O 3.23Å; W130-E215 PolarHBondContact O-N 2.96Å; W130-V217 HydrophobicContact CG-CG2 4.29Å
131Y84.9Confident81.7Confident30 Ų3051.7 Ų51.712%0.11828%0.28CS..EExtended strand (participates in β ladder)trans-150.4156.2176.373.3-82.1000113.3D142 T143 N144 L158 W171 F212 E213Y131-D142 HydrophobicContact CE2-CB 4.39Å; Y131-D142 WeakPolarHBondContact CE2-OD1 3.42Å; Y131-D142 PolarHBondContact OH-OD1 3.09Å; Y131-T143 WeakPolarHBondContact O-CA 3.44Å; Y131-T143 PolarHBondContact O-OG1 2.77Å; Y131-N144 HydrophobicContact CD1-CB 3.85Å; Y131-N144 HydrophobicContact CE1-CB 3.47Å; Y131-N144 VanDerWaalsContact CE1-CB 3.47Å; Y131-N144 PolarHBondContact O-N 2.96Å; Y131-L158 HydrophobicContact CD1-CB 4.41Å; Y131-L158 HydrophobicContact CD1-CD2 4.1Å; Y131-L158 HydrophobicContact CE1-CB 4.12Å; Y131-L158 HydrophobicContact CE1-CD2 3.56Å; Y131-L158 HydrophobicContact CE1-CG 4.39Å; Y131-W171 AromaticContact CD1-CH2 3.54Å; Y131-W171 HydrophobicContact CD1-CH2 3.54Å; Y131-W171 HydrophobicContact CD1-CZ2 4.2Å; Y131-W171 AromaticContact CD2-CH2 3.93Å; Y131-W171 HydrophobicContact CD2-CH2 3.93Å; Y131-W171 AromaticContact CD2-CZ2 3.75Å; Y131-W171 HydrophobicContact CD2-CZ2 3.75Å; Y131-W171 HydrophobicContact CE1-CH2 4.15Å; Y131-W171 HydrophobicContact CE2-CH2 4.5Å; Y131-W171 HydrophobicContact CE2-CZ2 4.48Å; Y131-W171 AromaticContact CG-CH2 3.4Å; Y131-W171 HydrophobicContact CG-CH2 3.4Å; Y131-W171 AromaticContact CG-CZ2 3.58Å; Y131-W171 HydrophobicContact CG-CZ2 3.58Å; Y131-F212 HydrophobicContact CD2-CD1 4.11Å; Y131-F212 HydrophobicContact CD2-CE1 4.32Å; Y131-E213 CarbonylContact C-O 3.5Å; Y131-E213 WeakPolarHBondContact CA-O 3.22Å
132T83.8Confident81.3Confident31 Ų3154.7 Ų54.719%0.1930%0.296CS..EExtended strand (participates in β ladder)trans-134.2119.2168.5-62.50000108.4V140 T143 I145 F212 E213T132-V140 HydrophobicContact CG2-CG1 3.88Å; T132-V140 HydrophobicContact CG2-CG2 4.23Å; T132-T143 PolarHBondContact OG1-OG1 3.38Å; T132-I145 WeakPolarHBondContact OG1-CD1 3.29Å; T132-F212 CarbonylContact O-C 3.55Å; T132-F212 WeakPolarHBondContact O-CA 3.29Å; T132-E213 PolarHBondContact N-O 2.76Å; T132-E213 PolarHBondContact O-N 2.97Å
133G85.3Confident81.3Confident0 Ų050.6 Ų50.60%028%0.284CS..EExtended strand (participates in β ladder)trans-97.5122.6173.900000111.4V140 F141 D142 I211 F212G133-V140 CarbonylContact O-C 3.57Å; G133-V140 WeakPolarHBondContact O-CA 3.42Å; G133-V140 WeakPolarHBondContact O-CG1 3.29Å; G133-F141 WeakPolarHBondContact O-CD1 3.07Å; G133-F141 PolarHBondContact O-N 3.11Å; G133-D142 WeakPolarHBondContact CA-O 3.43Å; G133-D142 PolarHBondContact N-O 2.72Å; G133-D142 PolarHBondContact O-N 2.89Å; G133-I211 CarbonylContact C-O 3.56Å; G133-I211 WeakPolarHBondContact CA-O 3.01Å; G133-F212 VanDerWaalsContact CA-CD1 3.45Å
134S82.8Confident81.1Confident23 Ų2345 Ų4516%0.16126%0.262CS..EExtended strand (participates in β ladder)trans-127.6154.7173.962.80000111.8T139 I211S134-T139 CarbonylContact C-O 3.51Å; S134-T139 VanDerWaalsContact CA-O 3.25Å; S134-T139 WeakPolarHBondContact CA-O 3.04Å; S134-I211 PolarHBondContact N-O 2.86Å; S134-I211 WeakPolarHBondContact O-CA 3.4Å; S134-I211 WeakPolarHBondContact O-CB 3.4Å; S134-I211 PolarHBondContact O-N 2.84Å
135L81.3Confident80.9Confident21 Ų2146.4 Ų46.411%0.1126%0.262CS..EExtended strand (participates in β ladder)trans-77.8169.7170-57.8-179.9000110.3D137 G138 T139 F141 I204 A208 L210L135-D137 PolarHBondContact O-N 3.3Å; L135-G138 WeakPolarHBondContact O-CA 3.48Å; L135-G138 PolarHBondContact O-N 3.07Å; L135-T139 HydrophobicContact CD1-CG2 4.44Å; L135-T139 PolarHBondContact N-O 2.83Å; L135-F141 HydrophobicContact CD2-CD1 3.76Å; L135-F141 HydrophobicContact CD2-CE1 4.12Å; L135-F141 HydrophobicContact CG-CD1 4Å; L135-I204 HydrophobicContact CD2-CG1 4.41Å; L135-I204 HydrophobicContact CD2-CG2 4.23Å; L135-A208 HydrophobicContact CD2-CB 4.21Å; L135-L210 HydrophobicContact CD2-CD2 3.74Å
136E78.1Confident80.5Confident131 Ų13145.3 Ų45.361%0.61226%0.257SS*.THydrogen-bonded Turntrans-58.7-29.6174.4-75.8-179.3100.200113.5G138 K209 I211E136-G138 PolarHBondContact O-N 3.27Å; E136-K209 HydrophobicContact CG-CB 3.97Å; E136-K209 HydrophobicContact CG-CD 4.18Å; E136-K209 HydrophobicContact CG-CG 4.41Å; E136-K209 VanDerWaalsContact OE2-CB 3.27Å; E136-K209 WeakPolarHBondContact OE2-CB 3.32Å; E136-I211 HydrophobicContact CG-CD1 4.21Å
137D75.3Confident79.5Confident140 Ų14047.9 Ų47.975%0.74929%0.286SS*.THydrogen-bonded Turntrans-71-5.8173.6-175.7-111.2000113.1L135 T139L135-D137 PolarHBondContact O-N 3.3Å; D137-T139 VanDerWaalsContact C-N 3.27Å; D137-T139 PolarHBondContact O-N 3.23Å; D137-T139 PolarHBondContact OD1-OG1 2.94Å
138G75.5Confident78.5Confident48 Ų4851.7 Ų51.750%0.49531%0.309SS..  trans85-4.7-176.300000114L135 E136 V140L135-G138 WeakPolarHBondContact O-CA 3.48Å; L135-G138 PolarHBondContact O-N 3.07Å; E136-G138 PolarHBondContact O-N 3.27Å; G138-V140 PolarHBondContact O-N 3.17Å; G138-V140 VanDerWaalsContact O-N 3.13Å
139T76.5Confident77.2Confident70 Ų7054.8 Ų54.843%0.42934%0.336SS..  trans-61.4113.4173.7-680000110.4S134 L135 D137 F141S134-T139 CarbonylContact C-O 3.51Å; S134-T139 VanDerWaalsContact CA-O 3.25Å; S134-T139 WeakPolarHBondContact CA-O 3.04Å; L135-T139 HydrophobicContact CD1-CG2 4.44Å; L135-T139 PolarHBondContact N-O 2.83Å; D137-T139 VanDerWaalsContact C-N 3.27Å; D137-T139 PolarHBondContact O-N 3.23Å; D137-T139 PolarHBondContact OD1-OG1 2.94Å; T139-F141 PolarHBondContact O-N 3.26Å
140V80.8Confident76Confident81 Ų8165.4 Ų65.449%0.49138%0.376SS..EExtended strand (participates in β ladder)trans-74.7117.1175.4-179.80000109.1T132 G133 G138 T143T132-V140 HydrophobicContact CG2-CG1 3.88Å; T132-V140 HydrophobicContact CG2-CG2 4.23Å; G133-V140 CarbonylContact O-C 3.57Å; G133-V140 WeakPolarHBondContact O-CA 3.42Å; G133-V140 WeakPolarHBondContact O-CG1 3.29Å; G138-V140 PolarHBondContact O-N 3.17Å; G138-V140 VanDerWaalsContact O-N 3.13Å; V140-T143 HydrophobicContact CG1-CG2 4.39Å
141F78.3Confident74.9Confident34 Ų3470.8 Ų70.815%0.14940%0.4CS..EExtended strand (participates in β ladder)trans-97.6-2717962.5-95.7000112.5G133 L135 T139 I204 L210 F212G133-F141 WeakPolarHBondContact O-CD1 3.07Å; G133-F141 PolarHBondContact O-N 3.11Å; L135-F141 HydrophobicContact CD2-CD1 3.76Å; L135-F141 HydrophobicContact CD2-CE1 4.12Å; L135-F141 HydrophobicContact CG-CD1 4Å; T139-F141 PolarHBondContact O-N 3.26Å; F141-I204 HydrophobicContact CB-CG1 4.24Å; F141-I204 HydrophobicContact CD1-CD1 4.45Å; F141-I204 HydrophobicContact CD1-CG1 4.45Å; F141-I204 HydrophobicContact CD2-CD1 3.61Å; F141-I204 HydrophobicContact CD2-CG1 4.13Å; F141-I204 HydrophobicContact CE2-CD1 3.79Å; F141-I204 HydrophobicContact CG-CD1 3.99Å; F141-I204 HydrophobicContact CG-CG1 4.02Å; F141-I204 HydrophobicContact CZ-CD1 4.27Å; F141-L210 HydrophobicContact CD1-CD2 4.48Å; F141-L210 HydrophobicContact CE1-CB 4.41Å; F141-L210 HydrophobicContact CE1-CD2 3.72Å; F141-L210 HydrophobicContact CE1-CG 4.48Å; F141-L210 HydrophobicContact CZ-CB 4.31Å; F141-L210 HydrophobicContact CZ-CD1 4.07Å; F141-L210 HydrophobicContact CZ-CD2 3.92Å; F141-L210 HydrophobicContact CZ-CG 4.34Å; F141-F212 AromaticContact CE2-CE1 3.96Å; F141-F212 HydrophobicContact CE2-CE1 3.96Å; F141-F212 AromaticContact CE2-CZ 3.87Å; F141-F212 HydrophobicContact CE2-CZ 3.87Å; F141-F212 AromaticContact CZ-CE1 3.66Å; F141-F212 HydrophobicContact CZ-CE1 3.66Å; F141-F212 HydrophobicContact CZ-CE2 4.09Å; F141-F212 AromaticContact CZ-CZ 3.43Å; F141-F212 HydrophobicContact CZ-CZ 3.43Å; F141-F212 VanDerWaalsContact CZ-CZ 3.43Å
142D76.1Confident73.8Confident67 Ų6773 Ų7336%0.35841%0.41SS..EExtended strand (participates in β ladder)trans-151.7141.4179.8-161.3-126.6000111Y131 G133Y131-D142 HydrophobicContact CE2-CB 4.39Å; Y131-D142 WeakPolarHBondContact CE2-OD1 3.42Å; Y131-D142 PolarHBondContact OH-OD1 3.09Å; G133-D142 WeakPolarHBondContact CA-O 3.43Å; G133-D142 PolarHBondContact N-O 2.72Å; G133-D142 PolarHBondContact O-N 2.89Å
143T81.2Confident72.6Confident66 Ų6680.8 Ų80.841%0.40544%0.442SS..EExtended strand (participates in β ladder)trans-155.3136.2174-176.40000110.5Y131 T132 V140 I145Y131-T143 WeakPolarHBondContact O-CA 3.44Å; Y131-T143 PolarHBondContact O-OG1 2.77Å; T132-T143 PolarHBondContact OG1-OG1 3.38Å; V140-T143 HydrophobicContact CG1-CG2 4.39Å; T143-I145 PolarHBondContact OG1-N 2.98Å; T143-I145 VanDerWaalsContact OG1-N 3.09Å
144N78.4Confident71.7Confident46 Ų4689.1 Ų89.125%0.24648%0.48CS..  trans-98.1-1.4169.4-170.825.6000111.6W130 Y131 P146 L158W130-N144 HydrophobicContact CE3-CB 4.38Å; W130-N144 WeakPolarHBondContact CZ3-O 3.47Å; Y131-N144 HydrophobicContact CD1-CB 3.85Å; Y131-N144 HydrophobicContact CE1-CB 3.47Å; Y131-N144 VanDerWaalsContact CE1-CB 3.47Å; Y131-N144 PolarHBondContact O-N 2.96Å; N144-P146 VanDerWaalsContact O-CD 3.29Å; N144-P146 WeakPolarHBondContact O-CD 3.39Å; N144-L158 WeakPolarHBondContact ND2-CB 3.12Å; N144-L158 PolarHBondContact ND2-N 2.77Å
145I75.6Confident71.1Confident58 Ų5889.8 Ų89.830%0.29749%0.485SS..SBendtrans-78.5117.8178.4-55.8-175.7000108.9W130 T132 T143W130-I145 HydrophobicContact CB-CD1 4.35Å; W130-I145 HydrophobicContact CB-CG1 4.02Å; T132-I145 WeakPolarHBondContact OG1-CD1 3.29Å; T143-I145 PolarHBondContact OG1-N 2.98Å; T143-I145 VanDerWaalsContact OG1-N 3.09Å
146P71.1Confident70.9Confident20 Ų2097.3 Ų97.313%0.1352%0.517CS..  trans-72.4140.3179.728.3-32.5000110.9N144 T148 K151 K152N144-P146 VanDerWaalsContact O-CD 3.29Å; N144-P146 WeakPolarHBondContact O-CD 3.39Å; P146-T148 PolarHBondContact O-N 2.9Å; P146-K151 HydrophobicContact CB-CB 3.96Å; P146-K151 HydrophobicContact CB-CD 4.29Å; P146-K151 HydrophobicContact CB-CG 3.98Å; P146-K152 HydrophobicContact CG-CB 3.73Å; P146-K152 HydrophobicContact CG-CG 4.16Å
147A64.4Low71Confident107 Ų10792.7 Ų92.788%0.88450%0.499SS*.SBendtrans-59.8-11.7-174.200000115.9
148T64.9Low71.2Confident80 Ų8088.9 Ų88.949%0.49148%0.478SS..SBendtrans-135142.517862.20000111.8P146 R150 K151 K152P146-T148 PolarHBondContact O-N 2.9Å; T148-R150 PolarHBondContact O-N 3.18Å; T148-K151 CarbonylContact O-C 3.57Å; T148-K151 WeakPolarHBondContact O-CA 3.42Å; T148-K151 WeakPolarHBondContact O-CB 3.44Å; T148-K151 PolarHBondContact O-N 3.08Å; T148-K151 VanDerWaalsContact OG1-CB 3.3Å; T148-K151 WeakPolarHBondContact OG1-CB 3.25Å; T148-K151 PolarHBondContact OG1-N 3.37Å; T148-K152 PolarHBondContact O-N 2.71Å
149A58.7Low71.5Confident84 Ų8489.6 Ų89.669%0.69448%0.475SS*.Hα-helixtrans-59.3-31.7178.200000113.3K151 K152 K153A149-K151 VanDerWaalsContact C-N 3.31Å; A149-K151 PolarHBondContact O-N 3.32Å; A149-K152 PolarHBondContact O-N 2.76Å; A149-K153 PolarHBondContact O-N 2.76Å
150R58.9Low71.7Confident224 Ų22487.3 Ų87.385%0.84546%0.459SS*.Hα-helixtrans-62.5-39.4172.6-73.9-170.8-177.5166.41.6111.7T148T148-R150 PolarHBondContact O-N 3.18Å
151K61.7Low71.7Confident126 Ų12688.8 Ų88.855%0.54846%0.459SS..Hα-helixtrans-77.2-29.7177.7-159.4172.3-170.8179.40111.5P146 T148 A149 K153 Q154 S155P146-K151 HydrophobicContact CB-CB 3.96Å; P146-K151 HydrophobicContact CB-CD 4.29Å; P146-K151 HydrophobicContact CB-CG 3.98Å; T148-K151 CarbonylContact O-C 3.57Å; T148-K151 WeakPolarHBondContact O-CA 3.42Å; T148-K151 WeakPolarHBondContact O-CB 3.44Å; T148-K151 PolarHBondContact O-N 3.08Å; T148-K151 VanDerWaalsContact OG1-CB 3.3Å; T148-K151 WeakPolarHBondContact OG1-CB 3.25Å; T148-K151 PolarHBondContact OG1-N 3.37Å; A149-K151 VanDerWaalsContact C-N 3.31Å; A149-K151 PolarHBondContact O-N 3.32Å; K151-K153 PolarHBondContact O-N 3.23Å; K151-Q154 CarbonylContact O-C 3.57Å; K151-Q154 PolarHBondContact O-N 3.02Å; K151-S155 WeakPolarHBondContact O-CB 3.25Å; K151-S155 PolarHBondContact O-N 2.83Å; K151-S155 PolarHBondContact O-OG 2.72Å; K151-S155 VanDerWaalsContact O-OG 3.14Å
152K61.3Low71.8Confident76 Ų7687.2 Ų87.233%0.3345%0.452SS..Hα-helixtrans-57-32.2170.6-162174.5-180177.10113.4W130 P146 T148 A149 E215W130-K152 HydrophobicContact CZ2-CG 4.21Å; P146-K152 HydrophobicContact CG-CB 3.73Å; P146-K152 HydrophobicContact CG-CG 4.16Å; T148-K152 PolarHBondContact O-N 2.71Å; A149-K152 PolarHBondContact O-N 2.76Å; K152-E215 IonicContact NZ-OE1 2.97Å; K152-E215 PolarHBondContact NZ-OE1 3.14Å
153K59.6Low71.7Confident195 Ų19584.4 Ų84.485%0.84844%0.439SS*.THydrogen-bonded Turntrans-74.7-21.8174.6-72.5-171.1176.3-173.50114.3A149 K151A149-K153 PolarHBondContact O-N 2.76Å; K151-K153 PolarHBondContact O-N 3.23Å
154Q64.5Low71.4Confident174 Ų17485.6 Ų85.681%0.81344%0.443SS*.THydrogen-bonded Turntrans-101.6-23.6178.9-66.9-166.7-7.800113K151K151-Q154 CarbonylContact O-C 3.57Å; K151-Q154 PolarHBondContact O-N 3.02Å
155S71.6Confident71.1Confident38 Ų3886.3 Ų86.327%0.26646%0.46SS..SBendtrans-77.5143.4174.1-67.40000110.5K151K151-S155 WeakPolarHBondContact O-CB 3.25Å; K151-S155 PolarHBondContact O-N 2.83Å; K151-S155 PolarHBondContact O-OG 2.72Å; K151-S155 VanDerWaalsContact O-OG 3.14Å
156K76.6Confident70.9Confident178 Ų17893.1 Ų93.177%0.77448%0.482SS*.PPolyproline II helixtrans-96.9138.7176.4-66-179.8-179.8178.60110W130W130-K156 WeakPolarHBondContact CH2-O 3.31Å
157P79.6Confident71.1Confident35 Ų3593.9 Ų93.923%0.22749%0.487CS..PPolyproline II helixtrans-61.7152.4173.226.9-33.9000110.3W130 S159 V217W130-P157 HydrophobicContact CD2-CB 4.22Å; W130-P157 HydrophobicContact CH2-CB 4.41Å; W130-P157 HydrophobicContact CZ2-CB 4Å; P157-S159 PolarHBondContact O-N 3.2Å; P157-S159 PolarHBondContact O-OG 2.61Å; P157-V217 HydrophobicContact CB-CG2 4.47Å
158L80.4Confident71.9Confident60 Ų6090.1 Ų90.131%0.31445%0.452SS..EExtended strand (participates in β ladder)trans-65.7123.5176.7178.569.5000107S128 C129 Y131 N144 F160 W171S128-L158 CarbonylContact C-O 3.54Å; S128-L158 VanDerWaalsContact CA-O 3.28Å; S128-L158 WeakPolarHBondContact CA-O 3.21Å; C129-L158 PolarHBondContact N-O 3.25Å; C129-L158 PolarHBondContact O-N 2.78Å; Y131-L158 HydrophobicContact CD1-CB 4.41Å; Y131-L158 HydrophobicContact CD1-CD2 4.1Å; Y131-L158 HydrophobicContact CE1-CB 4.12Å; Y131-L158 HydrophobicContact CE1-CD2 3.56Å; Y131-L158 HydrophobicContact CE1-CG 4.39Å; N144-L158 WeakPolarHBondContact ND2-CB 3.12Å; N144-L158 PolarHBondContact ND2-N 2.77Å; L158-F160 HydrophobicContact CD2-CD1 4.12Å; L158-F160 HydrophobicContact CD2-CE1 4.47Å; L158-F160 HydrophobicContact CG-CD1 4.2Å; L158-W171 HydrophobicContact CD2-CH2 4.4Å; L158-W171 HydrophobicContact CD2-CZ3 4.14Å
159S81.8Confident72.5Confident63 Ų6389.5 Ų89.544%0.44144%0.442SS..EExtended strand (participates in β ladder)trans-115.5124.5179-57.30000110.2V127 S128 P157V127-S159 WeakPolarHBondContact O-CA 3.27Å; S128-S159 PolarHBondContact OG-OG 3.46Å; P157-S159 PolarHBondContact O-N 3.2Å; P157-S159 PolarHBondContact O-OG 2.61Å
160F81.2Confident73.6Confident22 Ų2285.5 Ų85.510%0.09641%0.409CS..EExtended strand (participates in β ladder)trans-151.1164179.770.9-82.4000110.8V127 L158 V162 V167 W171 I175V127-F160 HydrophobicContact CG2-CD1 3.97Å; V127-F160 HydrophobicContact CG2-CD2 4.27Å; V127-F160 HydrophobicContact CG2-CE1 3.59Å; V127-F160 HydrophobicContact CG2-CE2 3.92Å; V127-F160 HydrophobicContact CG2-CG 4.29Å; V127-F160 HydrophobicContact CG2-CZ 3.55Å; V127-F160 WeakPolarHBondContact CG2-O 3.35Å; V127-F160 PolarHBondContact N-O 2.76Å; V127-F160 PolarHBondContact O-N 2.89Å; L158-F160 HydrophobicContact CD2-CD1 4.12Å; L158-F160 HydrophobicContact CD2-CE1 4.47Å; L158-F160 HydrophobicContact CG-CD1 4.2Å; F160-V162 HydrophobicContact CE2-CB 4.26Å; F160-V167 HydrophobicContact CD2-CG1 3.74Å; F160-V167 HydrophobicContact CD2-CG2 4.32Å; F160-V167 HydrophobicContact CE2-CB 4.37Å; F160-V167 HydrophobicContact CE2-CG1 3.72Å; F160-V167 HydrophobicContact CE2-CG2 3.69Å; F160-V167 HydrophobicContact CG-CG1 4.22Å; F160-V167 HydrophobicContact CZ-CG1 4.17Å; F160-V167 HydrophobicContact CZ-CG2 4.33Å; F160-W171 HydrophobicContact CE1-CE3 4.08Å; F160-W171 AromaticContact CE1-CZ3 3.75Å; F160-W171 HydrophobicContact CE1-CZ3 3.75Å; F160-W171 AromaticContact CZ-CE3 3.85Å; F160-W171 HydrophobicContact CZ-CE3 3.85Å; F160-W171 HydrophobicContact CZ-CZ3 4.02Å; F160-I175 HydrophobicContact CE1-CD1 4.22Å; F160-I175 HydrophobicContact CZ-CD1 3.58Å
161K79.9Confident74.8Confident112 Ų11275.2 Ų75.249%0.48737%0.37SS..EExtended strand (participates in β ladder)trans-88.6120.5175.3-67.3-172.1175.9-168.60110.8D125 L164D125-K161 VanDerWaalsContact O-CA 3.28Å; D125-K161 WeakPolarHBondContact O-CA 3.36Å; K161-L164 HydrophobicContact CB-CD1 3.7Å; K161-L164 HydrophobicContact CB-CG 4.43Å; K161-L164 HydrophobicContact CD-CD1 3.94Å; K161-L164 HydrophobicContact CG-CD1 4.48Å
162V80.3Confident75.6Confident0 Ų069.9 Ų69.90%035%0.348CS..THydrogen-bonded Turntrans-81152.3-179.871.20000111.1P121 K122 G124 D125 V127 F160 L164 I175 L176P121-V162 HydrophobicContact CB-CG1 4.04Å; K122-V162 WeakPolarHBondContact O-CG1 3.29Å; G124-V162 PolarHBondContact N-O 3.44Å; D125-V162 PolarHBondContact O-N 3.3Å; D125-V162 VanDerWaalsContact O-N 3.07Å; V127-V162 HydrophobicContact CG1-CB 4.36Å; V127-V162 HydrophobicContact CG1-CG1 4.07Å; V127-V162 HydrophobicContact CG2-CB 4.19Å; F160-V162 HydrophobicContact CE2-CB 4.26Å; V162-L164 VanDerWaalsContact C-N 3.31Å; V162-L164 PolarHBondContact O-N 3.37Å; V162-I175 HydrophobicContact CG2-CB 4.25Å; V162-I175 HydrophobicContact CG2-CG2 4.16Å; V162-L176 HydrophobicContact CG1-CD2 3.9Å; V162-L176 HydrophobicContact CG2-CD2 4.07Å; V162-L176 HydrophobicContact CG2-CG 3.89Å
163G73.1Confident76.5Confident8 Ų870 Ų708%0.08235%0.349CS..THydrogen-bonded Turntrans827.5174.800000114.1K123 D172K123-G163 WeakPolarHBondContact CE-O 3.48Å; K123-G163 VanDerWaalsContact CG-O 3.32Å; K123-G163 WeakPolarHBondContact CG-O 3.32Å; G163-D172 VanDerWaalsContact CA-CG 3.47Å; G163-D172 WeakPolarHBondContact CA-OD1 3.49Å; G163-D172 PolarHBondContact N-OD1 3.04Å; G163-D172 VanDerWaalsContact N-OD1 3.11Å; G163-D172 PolarHBondContact N-OD2 3.13Å
164L76.4Confident77.7Confident92 Ų9260.8 Ų60.848%0.48231%0.309SS..SBendtrans-113.39.5-175.6-62-176.4000113.1K161 V162 R166 D172K161-L164 HydrophobicContact CB-CD1 3.7Å; K161-L164 HydrophobicContact CB-CG 4.43Å; K161-L164 HydrophobicContact CD-CD1 3.94Å; K161-L164 HydrophobicContact CG-CD1 4.48Å; V162-L164 VanDerWaalsContact C-N 3.31Å; V162-L164 PolarHBondContact O-N 3.37Å; L164-R166 HydrophobicContact CB-CG 4.21Å; L164-R166 PolarHBondContact O-N 2.9Å; L164-D172 PolarHBondContact N-OD1 2.94Å
165G72.1Confident78.7Confident60 Ų6052.5 Ų52.562%0.61927%0.27SS*.SBendtrans63.725.1-177.100000113.5V167 D172G165-V167 VanDerWaalsContact C-N 3.28Å; G165-D172 PolarHBondContact N-OD1 3.13Å
166R70.6Confident79.2Confident201 Ų20152.7 Ų52.776%0.75827%0.268SS*.SBendtrans-76.8-20.2173.9-70.1-67.5-171174.10.4112.4L164L164-R166 HydrophobicContact CB-CG 4.21Å; L164-R166 PolarHBondContact O-N 2.9Å
167V76Confident79.3Confident36 Ų3647.3 Ų47.322%0.21825%0.251CS..SBendtrans-124.9170.9177.7-660000109.3F160 G165 W171 D172F160-V167 HydrophobicContact CD2-CG1 3.74Å; F160-V167 HydrophobicContact CD2-CG2 4.32Å; F160-V167 HydrophobicContact CE2-CB 4.37Å; F160-V167 HydrophobicContact CE2-CG1 3.72Å; F160-V167 HydrophobicContact CE2-CG2 3.69Å; F160-V167 HydrophobicContact CG-CG1 4.22Å; F160-V167 HydrophobicContact CZ-CG1 4.17Å; F160-V167 HydrophobicContact CZ-CG2 4.33Å; G165-V167 VanDerWaalsContact C-N 3.28Å; V167-W171 HydrophobicContact CB-CB 4.05Å; V167-W171 HydrophobicContact CB-CE3 4.33Å; V167-W171 HydrophobicContact CG1-CE3 4.16Å; V167-W171 HydrophobicContact CG2-CB 3.73Å; V167-W171 HydrophobicContact CG2-CE3 4.5Å; V167-D172 HydrophobicContact CG2-CB 4.17Å; V167-D172 WeakPolarHBondContact CG2-OD2 3.2Å
168I80.4Confident79.4Confident29 Ų2945.7 Ų45.715%0.14924%0.24CC..  trans-57.6148.2176.162.1174.7000111G170 W171 D172 I188 W192 A193 Y194 L210 F212I168-G170 VanDerWaalsContact C-N 3.27Å; I168-G170 PolarHBondContact O-N 3.42Å; I168-W171 HydrophobicContact CD1-CG 4.45Å; I168-W171 HydrophobicContact CG1-CB 3.77Å; I168-W171 HydrophobicContact CG1-CG 3.97Å; I168-W171 WeakPolarHBondContact O-CA 3.34Å; I168-W171 VanDerWaalsContact O-CB 3.32Å; I168-W171 WeakPolarHBondContact O-CB 2.97Å; I168-W171 PolarHBondContact O-N 3.07Å; I168-D172 PolarHBondContact O-N 2.82Å; I168-D172 VanDerWaalsContact O-N 3.09Å; I168-I188 HydrophobicContact CD1-CD1 3.7Å; I168-I188 HydrophobicContact CD1-CG2 4.37Å; I168-I188 HydrophobicContact CG1-CD1 4.34Å; I168-W192 WeakPolarHBondContact CB-O 3.28Å; I168-A193 HydrophobicContact CD1-CB 3.97Å; I168-Y194 HydrophobicContact CG2-CE1 4.2Å; I168-L210 HydrophobicContact CD1-CD1 4.42Å; I168-F212 HydrophobicContact CD1-CE2 3.76Å; I168-F212 HydrophobicContact CD1-CZ 4.25Å
169K78.6Confident79.5Confident66 Ų6642.8 Ų42.829%0.28723%0.225SC..Hα-helixtrans-57.3-39.5-172.2-170170177.8171.30112.7E102 W171 D172 E173 W192E102-K169 IonicContact OE1-NZ 2.9Å; E102-K169 PolarHBondContact OE1-NZ 2.87Å; E102-K169 IonicContact OE2-NZ 3.11Å; E102-K169 PolarHBondContact OE2-NZ 3.24Å; K169-W171 VanDerWaalsContact C-N 3.27Å; K169-W171 PolarHBondContact O-N 3.03Å; K169-D172 PolarHBondContact O-N 3.44Å; K169-E173 PolarHBondContact O-N 2.54Å; K169-W192 HydrophobicContact CB-CB 4.34Å; K169-W192 HydrophobicContact CB-CD2 4.29Å; K169-W192 HydrophobicContact CB-CE3 4.33Å; K169-W192 HydrophobicContact CB-CG 4.3Å; K169-W192 HydrophobicContact CD-CD2 4.01Å; K169-W192 HydrophobicContact CD-CE3 4.37Å; K169-W192 HydrophobicContact CD-CG 4.39Å; K169-W192 HydrophobicContact CD-CZ2 4.21Å; K169-W192 HydrophobicContact CG-CD2 3.99Å; K169-W192 HydrophobicContact CG-CE3 3.91Å; K169-W192 HydrophobicContact CG-CG 4.46Å; K169-W192 HydrophobicContact CG-CZ3 4.2Å; K169-W192 PolarHBondContact N-O 2.88Å
170G81.4Confident79.6Confident0 Ų044 Ų440%022%0.222CC..Hα-helixtrans-65.1-27.5176.100000114.3I168 G174 W192I168-G170 VanDerWaalsContact C-N 3.27Å; I168-G170 PolarHBondContact O-N 3.42Å; G170-G174 WeakPolarHBondContact O-CA 3.48Å; G170-G174 PolarHBondContact O-N 3.19Å; G170-W192 PolarHBondContact N-O 2.92Å
171W83.1Confident79.6Confident9 Ų944.6 Ų44.63%0.03423%0.234CC..Hα-helixtrans-74.7-44.8172.8-103.754.4000111.6Y131 L158 F160 V167 I168 K169 G174 I175 I188 F212 V214Y131-W171 AromaticContact CD1-CH2 3.54Å; Y131-W171 HydrophobicContact CD1-CH2 3.54Å; Y131-W171 HydrophobicContact CD1-CZ2 4.2Å; Y131-W171 AromaticContact CD2-CH2 3.93Å; Y131-W171 HydrophobicContact CD2-CH2 3.93Å; Y131-W171 AromaticContact CD2-CZ2 3.75Å; Y131-W171 HydrophobicContact CD2-CZ2 3.75Å; Y131-W171 HydrophobicContact CE1-CH2 4.15Å; Y131-W171 HydrophobicContact CE2-CH2 4.5Å; Y131-W171 HydrophobicContact CE2-CZ2 4.48Å; Y131-W171 AromaticContact CG-CH2 3.4Å; Y131-W171 HydrophobicContact CG-CH2 3.4Å; Y131-W171 AromaticContact CG-CZ2 3.58Å; Y131-W171 HydrophobicContact CG-CZ2 3.58Å; L158-W171 HydrophobicContact CD2-CH2 4.4Å; L158-W171 HydrophobicContact CD2-CZ3 4.14Å; F160-W171 HydrophobicContact CE1-CE3 4.08Å; F160-W171 AromaticContact CE1-CZ3 3.75Å; F160-W171 HydrophobicContact CE1-CZ3 3.75Å; F160-W171 AromaticContact CZ-CE3 3.85Å; F160-W171 HydrophobicContact CZ-CE3 3.85Å; F160-W171 HydrophobicContact CZ-CZ3 4.02Å; V167-W171 HydrophobicContact CB-CB 4.05Å; V167-W171 HydrophobicContact CB-CE3 4.33Å; V167-W171 HydrophobicContact CG1-CE3 4.16Å; V167-W171 HydrophobicContact CG2-CB 3.73Å; V167-W171 HydrophobicContact CG2-CE3 4.5Å; I168-W171 HydrophobicContact CD1-CG 4.45Å; I168-W171 HydrophobicContact CG1-CB 3.77Å; I168-W171 HydrophobicContact CG1-CG 3.97Å; I168-W171 WeakPolarHBondContact O-CA 3.34Å; I168-W171 VanDerWaalsContact O-CB 3.32Å; I168-W171 WeakPolarHBondContact O-CB 2.97Å; I168-W171 PolarHBondContact O-N 3.07Å; K169-W171 VanDerWaalsContact C-N 3.27Å; K169-W171 PolarHBondContact O-N 3.03Å; W171-G174 PolarHBondContact O-N 2.97Å; W171-I175 HydrophobicContact CB-CD1 4.47Å; W171-I175 HydrophobicContact CD2-CD1 3.86Å; W171-I175 HydrophobicContact CE3-CD1 3.42Å; W171-I175 VanDerWaalsContact CE3-CD1 3.42Å; W171-I175 HydrophobicContact CG-CD1 4.35Å; W171-I175 HydrophobicContact CZ3-CD1 3.9Å; W171-I175 VanDerWaalsContact O-CB 3.29Å; W171-I175 WeakPolarHBondContact O-CB 3.07Å; W171-I175 VanDerWaalsContact O-CG1 3.29Å; W171-I175 WeakPolarHBondContact O-CG1 3.32Å; W171-I175 PolarHBondContact O-N 2.81Å; W171-I188 VanDerWaalsContact CD1-CD1 3.43Å; W171-I188 HydrophobicContact CG-CD1 4.45Å; W171-F212 AromaticContact CD1-CD2 3.94Å; W171-F212 AromaticContact CE2-CD1 3.89Å; W171-F212 HydrophobicContact CZ2-CB 4.48Å; W171-F212 AromaticContact CZ2-CD1 3.78Å; W171-F212 HydrophobicContact CZ2-CD1 3.78Å; W171-F212 HydrophobicContact CZ2-CE1 4.22Å; W171-F212 HydrophobicContact CZ2-CG 4.27Å; W171-F212 AromaticContact NE1-CD1 3.42Å; W171-F212 AromaticContact NE1-CD2 3.35Å; W171-F212 AromaticContact NE1-CE1 3.81Å; W171-F212 AromaticContact NE1-CE2 3.73Å; W171-F212 AromaticContact NE1-CG 3.15Å; W171-F212 AromaticContact NE1-CZ 3.92Å; W171-V214 HydrophobicContact CH2-CG2 4.41Å; W171-V214 HydrophobicContact CZ2-CG2 3.81Å
172D79.8Confident79.7Confident14 Ų1439.7 Ų39.78%0.07521%0.213CC..Hα-helixtrans-58.6-51.7-178.8-134.8-141.7000109.9G163 L164 G165 V167 I168 K169 L176G163-D172 VanDerWaalsContact CA-CG 3.47Å; G163-D172 WeakPolarHBondContact CA-OD1 3.49Å; G163-D172 PolarHBondContact N-OD1 3.04Å; G163-D172 VanDerWaalsContact N-OD1 3.11Å; G163-D172 PolarHBondContact N-OD2 3.13Å; L164-D172 PolarHBondContact N-OD1 2.94Å; G165-D172 PolarHBondContact N-OD1 3.13Å; V167-D172 HydrophobicContact CG2-CB 4.17Å; V167-D172 WeakPolarHBondContact CG2-OD2 3.2Å; I168-D172 PolarHBondContact O-N 2.82Å; I168-D172 VanDerWaalsContact O-N 3.09Å; K169-D172 PolarHBondContact O-N 3.44Å; D172-L176 WeakPolarHBondContact O-CD1 3.23Å; D172-L176 WeakPolarHBondContact O-CG 3.45Å; D172-L176 PolarHBondContact O-N 2.85Å
173E80.4Confident79.8Confident79 Ų7940.4 Ų40.437%0.36922%0.217SC..Hα-helixtrans-70.1-40.6178-65.1-66.2105.500112.1F107 K169 I175 L176 W192F107-E173 HydrophobicContact CD1-CB 4.34Å; F107-E173 HydrophobicContact CE1-CB 3.52Å; F107-E173 HydrophobicContact CE1-CG 4.45Å; F107-E173 HydrophobicContact CZ-CB 3.74Å; K169-E173 PolarHBondContact O-N 2.54Å; E173-I175 PolarHBondContact O-N 2.92Å; E173-L176 PolarHBondContact O-N 2.74Å; E173-W192 HydrophobicContact CB-CZ3 4.19Å; E173-W192 HydrophobicContact CG-CH2 4.42Å; E173-W192 HydrophobicContact CG-CZ3 3.86Å
174G83.6Confident80.2Confident0 Ų040 Ų400%021%0.213CC..Hα-helixtrans-61.5-45.6-179.900000112.7G170 W171 T177G170-G174 WeakPolarHBondContact O-CA 3.48Å; G170-G174 PolarHBondContact O-N 3.19Å; W171-G174 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-N 2.75Å; G174-T177 PolarHBondContact O-OG1 3.29Å
175I84.8Confident80.7Confident0 Ų038.7 Ų38.70%020%0.204CC..Hα-helixtrans-74.1-32-176.1-68.5169.4000111.7P121 V127 F160 V162 W171 E173 T177 M178 L186 V214 L216P121-I175 HydrophobicContact CG-CG2 4.17Å; P121-I175 WeakPolarHBondContact CG-O 3.36Å; V127-I175 HydrophobicContact CG1-CG2 4.4Å; V127-I175 HydrophobicContact CG2-CG2 4.29Å; F160-I175 HydrophobicContact CE1-CD1 4.22Å; F160-I175 HydrophobicContact CZ-CD1 3.58Å; V162-I175 HydrophobicContact CG2-CB 4.25Å; V162-I175 HydrophobicContact CG2-CG2 4.16Å; W171-I175 HydrophobicContact CB-CD1 4.47Å; W171-I175 HydrophobicContact CD2-CD1 3.86Å; W171-I175 HydrophobicContact CE3-CD1 3.42Å; W171-I175 VanDerWaalsContact CE3-CD1 3.42Å; W171-I175 HydrophobicContact CG-CD1 4.35Å; W171-I175 HydrophobicContact CZ3-CD1 3.9Å; W171-I175 VanDerWaalsContact O-CB 3.29Å; W171-I175 WeakPolarHBondContact O-CB 3.07Å; W171-I175 VanDerWaalsContact O-CG1 3.29Å; W171-I175 WeakPolarHBondContact O-CG1 3.32Å; W171-I175 PolarHBondContact O-N 2.81Å; E173-I175 PolarHBondContact O-N 2.92Å; I175-T177 PolarHBondContact O-N 2.84Å; I175-M178 HydrophobicContact CG1-SD 4.26Å; I175-M178 WeakPolarHBondContact O-CB 3.32Å; I175-M178 PolarHBondContact O-N 2.94Å; I175-L186 HydrophobicContact CG1-CD1 4.32Å; I175-V214 HydrophobicContact CD1-CG1 4.37Å; I175-V214 HydrophobicContact CG1-CG1 4.5Å; I175-L216 HydrophobicContact CG2-CD1 4.36Å
176L82.1Confident81.3Confident43 Ų4335.9 Ų35.923%0.22517%0.174CC..Hα-helixtrans-56.9-29.4171.9-74.6168.7000112.7P121 V162 D172 E173P121-L176 VanDerWaalsContact O-CD2 3.31Å; P121-L176 WeakPolarHBondContact O-CD2 3.28Å; V162-L176 HydrophobicContact CG1-CD2 3.9Å; V162-L176 HydrophobicContact CG2-CD2 4.07Å; V162-L176 HydrophobicContact CG2-CG 3.89Å; D172-L176 WeakPolarHBondContact O-CD1 3.23Å; D172-L176 WeakPolarHBondContact O-CG 3.45Å; D172-L176 PolarHBondContact O-N 2.85Å; E173-L176 PolarHBondContact O-N 2.74Å
177T79.9Confident81.9Confident65 Ų6528 Ų2840%0.39915%0.146SC..THydrogen-bonded Turntrans-86-7.6176.774.10000113.9K109 G174 I175K109-T177 WeakPolarHBondContact CD-OG1 3.46Å; K109-T177 VanDerWaalsContact NZ-C 3.33Å; K109-T177 PolarHBondContact NZ-O 2.89Å; K109-T177 PolarHBondContact NZ-OG1 2.77Å; G174-T177 PolarHBondContact O-N 2.75Å; G174-T177 PolarHBondContact O-OG1 3.29Å; I175-T177 PolarHBondContact O-N 2.84Å
178M81.3Confident82.3Confident0 Ų026.2 Ų26.20%014%0.136CC..PPolyproline II helixtrans-86.8144-177.2-67.5-175.768.200111.4F120 P121 I175 E182 A184 V214 L216F120-M178 WeakPolarHBondContact CD1-O 3.34Å; P121-M178 WeakPolarHBondContact CD-O 3.32Å; I175-M178 HydrophobicContact CG1-SD 4.26Å; I175-M178 WeakPolarHBondContact O-CB 3.32Å; I175-M178 PolarHBondContact O-N 2.94Å; M178-E182 HydrophobicContact CE-CB 4.07Å; M178-E182 HydrophobicContact CE-CG 4.17Å; M178-E182 VanDerWaalsContact CE-O 3.23Å; M178-E182 WeakPolarHBondContact CE-O 3.1Å; M178-A184 HydrophobicContact CE-CB 3.65Å; M178-A184 HydrophobicContact CG-CB 4.32Å; M178-A184 HydrophobicContact SD-CB 3.99Å; M178-V214 HydrophobicContact CE-CB 4.43Å; M178-V214 HydrophobicContact CE-CG1 4.46Å; M178-V214 WeakPolarHBondContact CE-O 3.21Å; M178-V214 HydrophobicContact SD-CB 4.27Å; M178-V214 HydrophobicContact SD-CG1 4.26Å; M178-L216 HydrophobicContact CB-CD2 4.1Å; M178-L216 HydrophobicContact CE-CB 4.22Å
179S82.1Confident82.6Confident0 Ų027.8 Ų27.80%014%0.142CC..PPolyproline II helixtrans-95154.1172.159.20000112.3G115 K117 N119 G181 E182G115-S179 VanDerWaalsContact CA-OG 3.32Å; G115-S179 WeakPolarHBondContact CA-OG 3.35Å; K117-S179 VanDerWaalsContact N-CB 3.27Å; K117-S179 PolarHBondContact N-OG 3.28Å; N119-S179 CarbonylContact O-C 3.44Å; N119-S179 WeakPolarHBondContact O-CA 3.45Å; S179-G181 PolarHBondContact O-N 3.13Å; S179-E182 PolarHBondContact N-OE2 3.4Å; S179-E182 WeakPolarHBondContact O-CB 3.26Å; S179-E182 PolarHBondContact O-N 2.82Å; S179-E182 PolarHBondContact OG-OE2 2.89Å
180K85.2Confident82.7Confident89 Ų8925.2 Ų25.239%0.38713%0.132SC..THydrogen-bonded Turntrans-53.9131.4175.5-176.8179.8175.3178.10110.6G115 D116 N119 E182 V219G115-K180 WeakPolarHBondContact CA-O 3.34Å; D116-K180 PolarHBondContact N-O 3.47Å; N119-K180 HydrophobicContact CB-CB 3.83Å; N119-K180 HydrophobicContact CB-CD 4.49Å; N119-K180 PolarHBondContact O-N 3.25Å; K180-E182 VanDerWaalsContact C-N 3.28Å; K180-V219 HydrophobicContact CB-CG2 4.44Å
181G80.6Confident82.6Confident33 Ų3330.9 Ų30.934%0.3416%0.159SC..THydrogen-bonded Turntrans81.70.1-176.100000114.8S179 L216S179-G181 PolarHBondContact O-N 3.13Å; G181-L216 WeakPolarHBondContact CA-O 3.49Å; G181-L216 PolarHBondContact N-O 2.93Å
182E81.1Confident82.4Confident9 Ų931.5 Ų31.54%0.04216%0.161CC..  trans-77.7138.6178.8-168174.8121.900111.4K109 V111 K113 M178 S179 K180 E215 L216K109-E182 WeakPolarHBondContact CE-OE1 3.34Å; K109-E182 IonicContact NZ-OE1 3.38Å; K109-E182 PolarHBondContact NZ-OE1 3.32Å; V111-E182 HydrophobicContact CG1-CG 3.84Å; K113-E182 CarbonylContact O-C 3.58Å; K113-E182 WeakPolarHBondContact O-CA 3.37Å; K113-E182 WeakPolarHBondContact O-CG 3.46Å; M178-E182 HydrophobicContact CE-CB 4.07Å; M178-E182 HydrophobicContact CE-CG 4.17Å; M178-E182 VanDerWaalsContact CE-O 3.23Å; M178-E182 WeakPolarHBondContact CE-O 3.1Å; S179-E182 PolarHBondContact N-OE2 3.4Å; S179-E182 WeakPolarHBondContact O-CB 3.26Å; S179-E182 PolarHBondContact O-N 2.82Å; S179-E182 PolarHBondContact OG-OE2 2.89Å; K180-E182 VanDerWaalsContact C-N 3.28Å; E182-E215 WeakPolarHBondContact O-CA 3.25Å; E182-L216 PolarHBondContact O-N 3.33Å
183T83Confident82.6Confident16 Ų1631.8 Ų31.810%0.09817%0.165CC..EExtended strand (participates in β ladder)trans-109.2123.8165.6-46.10000108L112 K113 E213 V214 E215L112-T183 WeakPolarHBondContact CA-O 3.42Å; L112-T183 HydrophobicContact CB-CG2 4.39Å; L112-T183 WeakPolarHBondContact CB-O 3.47Å; L112-T183 HydrophobicContact CD1-CG2 4.24Å; L112-T183 PolarHBondContact N-O 3.18Å; K113-T183 PolarHBondContact N-O 2.92Å; K113-T183 PolarHBondContact O-N 3.24Å; T183-E213 HydrophobicContact CG2-CG 4.15Å; T183-V214 CarbonylContact C-O 3.51Å; T183-V214 VanDerWaalsContact CA-O 3.25Å; T183-V214 WeakPolarHBondContact CA-O 3.4Å; T183-E215 HydrophobicContact CG2-CB 4.25Å
184A82.4Confident82.4Confident0 Ų032 Ų320%016%0.163CC..EExtended strand (participates in β ladder)trans-135.2146.3178.400000110.8K109 S110 M178 V214K109-A184 HydrophobicContact CG-CB 4.13Å; S110-A184 CarbonylContact O-C 3.6Å; S110-A184 VanDerWaalsContact O-CA 3.26Å; S110-A184 WeakPolarHBondContact O-CA 3.21Å; M178-A184 HydrophobicContact CE-CB 3.65Å; M178-A184 HydrophobicContact CG-CB 4.32Å; M178-A184 HydrophobicContact SD-CB 3.99Å; A184-V214 PolarHBondContact N-O 3.11Å; A184-V214 PolarHBondContact O-N 2.77Å
185K85.8Confident82.1Confident64 Ų6432.9 Ų32.928%0.27817%0.172SC..EExtended strand (participates in β ladder)trans-92.8119169.1-173.9-172.1178.6-148.40108.3K109 S110 L112 E187 I211 F212K109-K185 CarbonylContact C-O 3.54Å; K109-K185 WeakPolarHBondContact CA-O 3.28Å; S110-K185 PolarHBondContact N-O 3.34Å; S110-K185 PolarHBondContact O-N 2.91Å; L112-K185 HydrophobicContact CD1-CB 3.93Å; L112-K185 HydrophobicContact CG-CB 4.38Å; K185-E187 WeakPolarHBondContact CE-OE2 3.14Å; K185-E187 HydrophobicContact CG-CG 4.44Å; K185-E187 IonicContact NZ-OE2 2.77Å; K185-E187 PolarHBondContact NZ-OE2 2.88Å; K185-I211 HydrophobicContact CD-CG2 4.2Å; K185-I211 HydrophobicContact CG-CG2 3.96Å; K185-F212 CarbonylContact C-O 3.5Å; K185-F212 WeakPolarHBondContact CA-O 3.36Å
186L84.4Confident81.7Confident0 Ų041 Ų410%021%0.208CC..EExtended strand (participates in β ladder)trans-104.9116.1175.3-58.5178.6000108.6F108 K109 I175 I188 F212 V214F108-L186 CarbonylContact O-C 3.58Å; F108-L186 WeakPolarHBondContact O-CA 3.24Å; K109-L186 HydrophobicContact CB-CD2 3.63Å; K109-L186 HydrophobicContact CD-CD2 4.14Å; K109-L186 HydrophobicContact CG-CD2 3.63Å; I175-L186 HydrophobicContact CG1-CD1 4.32Å; L186-I188 HydrophobicContact CB-CD1 4.37Å; L186-I188 HydrophobicContact CB-CG1 4.39Å; L186-F212 HydrophobicContact CB-CB 4.39Å; L186-F212 PolarHBondContact N-O 3.1Å; L186-F212 PolarHBondContact O-N 3.04Å; L186-V214 HydrophobicContact CD1-CG2 4.04Å
187E84.5Confident81.4Confident35 Ų3548 Ų4816%0.16424%0.237CC..EExtended strand (participates in β ladder)trans-102.7113.6173.9-64-174.143.400108.1F107 F108 K185 K209 L210 I211F107-E187 CarbonylContact C-O 3.49Å; F107-E187 WeakPolarHBondContact CA-O 3.23Å; F108-E187 HydrophobicContact CB-CB 4.22Å; F108-E187 PolarHBondContact N-O 3.48Å; F108-E187 PolarHBondContact O-N 3.23Å; K185-E187 WeakPolarHBondContact CE-OE2 3.14Å; K185-E187 HydrophobicContact CG-CG 4.44Å; K185-E187 IonicContact NZ-OE2 2.77Å; K185-E187 PolarHBondContact NZ-OE2 2.88Å; E187-K209 WeakPolarHBondContact OE1-CE 3.38Å; E187-K209 IonicContact OE1-NZ 3.27Å; E187-K209 PolarHBondContact OE1-NZ 2.87Å; E187-L210 CarbonylContact C-O 3.48Å; E187-L210 WeakPolarHBondContact CA-O 3.39Å; E187-I211 HydrophobicContact CG-CG1 4.26Å; E187-I211 HydrophobicContact CG-CG2 4.45Å
188I83.4Confident81.3Confident0 Ų045.4 Ų45.40%022%0.222CC..EExtended strand (participates in β ladder)trans-116.6121.8-169.8-57.8167.9000107.9F107 I168 W171 L186 W192 A193 K209 L210 F212F107-I188 HydrophobicContact CB-CB 4.46Å; F107-I188 HydrophobicContact CB-CG1 3.95Å; I168-I188 HydrophobicContact CD1-CD1 3.7Å; I168-I188 HydrophobicContact CD1-CG2 4.37Å; I168-I188 HydrophobicContact CG1-CD1 4.34Å; W171-I188 VanDerWaalsContact CD1-CD1 3.43Å; W171-I188 HydrophobicContact CG-CD1 4.45Å; L186-I188 HydrophobicContact CB-CD1 4.37Å; L186-I188 HydrophobicContact CB-CG1 4.39Å; I188-W192 HydrophobicContact CG2-CB 3.87Å; I188-A193 HydrophobicContact CG2-CB 3.93Å; I188-K209 WeakPolarHBondContact O-CG 3.41Å; I188-L210 PolarHBondContact N-O 2.87Å; I188-L210 PolarHBondContact O-N 3.38Å; I188-F212 HydrophobicContact CD1-CD2 3.96Å; I188-F212 HydrophobicContact CD1-CE2 4.3Å
189E85.9Confident81Confident62 Ų6247.6 Ų47.629%0.2923%0.234SC..  trans-61.8150.3174.4-69.3-69.1103.700109.9K106 E191 W192 A193 K209K106-E189 HydrophobicContact CB-CB 3.89Å; K106-E189 HydrophobicContact CB-CG 4.11Å; K106-E189 VanDerWaalsContact O-CB 3.27Å; K106-E189 WeakPolarHBondContact O-CB 3.45Å; K106-E189 WeakPolarHBondContact O-CG 3.32Å; K106-E189 PolarHBondContact O-N 3.22Å; E189-E191 PolarHBondContact O-N 3.4Å; E189-W192 PolarHBondContact O-N 2.89Å; E189-A193 PolarHBondContact O-N 2.76Å; E189-K209 WeakPolarHBondContact OE1-CD 3.45Å
190P80.9Confident80.5Confident12 Ų1253 Ų538%0.07827%0.269CS..G310 helixtrans-51.8-37.8-178.919.9-33.6000112.3W192 A193 Y194 G195 N207P190-W192 PolarHBondContact O-N 3.02Å; P190-A193 CarbonylContact O-C 3.6Å; P190-A193 VanDerWaalsContact O-C 3.31Å; P190-A193 WeakPolarHBondContact O-CA 3.04Å; P190-A193 PolarHBondContact O-N 2.86Å; P190-Y194 PolarHBondContact O-N 3.1Å; P190-G195 WeakPolarHBondContact O-CA 3.13Å; P190-G195 PolarHBondContact O-N 3.13Å; P190-N207 HydrophobicContact CB-CB 4.5Å; P190-N207 HydrophobicContact CG-CB 4.27Å
191E80.8Confident79.9Confident118 Ų11856.1 Ų56.155%0.55129%0.29SS*.G310 helixtrans-59.4-30.2-178.8-63.3-176.28300114.5K106 E189K106-E191 HydrophobicContact CD-CB 3.81Å; K106-E191 HydrophobicContact CD-CG 4.38Å; K106-E191 VanDerWaalsContact CD-OE2 3.28Å; K106-E191 WeakPolarHBondContact CD-OE2 3.39Å; K106-E191 WeakPolarHBondContact CE-OE2 2.95Å; K106-E191 IonicContact NZ-OE1 2.95Å; K106-E191 PolarHBondContact NZ-OE1 3.5Å; K106-E191 IonicContact NZ-OE2 3.53Å; K106-E191 PolarHBondContact NZ-OE2 2.8Å; E189-E191 PolarHBondContact O-N 3.4Å
192W79.2Confident79.2Confident22 Ų2256.3 Ų56.38%0.08329%0.286CS..G310 helixtrans-102.79.2176-80.228.4000112.7P105 K106 F107 I168 K169 G170 E173 I188 E189 P190P105-W192 HydrophobicContact CB-CH2 4.09Å; P105-W192 HydrophobicContact CB-CZ3 4.23Å; K106-W192 HydrophobicContact CB-CB 4.36Å; K106-W192 HydrophobicContact CB-CD2 4.05Å; K106-W192 HydrophobicContact CB-CG 3.82Å; K106-W192 HydrophobicContact CG-CG 4.44Å; F107-W192 AromaticContact CD1-CE3 3.64Å; F107-W192 HydrophobicContact CD1-CE3 3.64Å; F107-W192 HydrophobicContact CD1-CH2 4.5Å; F107-W192 AromaticContact CD1-CZ3 3.43Å; F107-W192 HydrophobicContact CD1-CZ3 3.43Å; F107-W192 VanDerWaalsContact CD1-CZ3 3.43Å; F107-W192 HydrophobicContact CE1-CE3 4.31Å; F107-W192 AromaticContact CE1-CZ3 3.66Å; F107-W192 HydrophobicContact CE1-CZ3 3.66Å; I168-W192 WeakPolarHBondContact CB-O 3.28Å; K169-W192 HydrophobicContact CB-CB 4.34Å; K169-W192 HydrophobicContact CB-CD2 4.29Å; K169-W192 HydrophobicContact CB-CE3 4.33Å; K169-W192 HydrophobicContact CB-CG 4.3Å; K169-W192 HydrophobicContact CD-CD2 4.01Å; K169-W192 HydrophobicContact CD-CE3 4.37Å; K169-W192 HydrophobicContact CD-CG 4.39Å; K169-W192 HydrophobicContact CD-CZ2 4.21Å; K169-W192 HydrophobicContact CG-CD2 3.99Å; K169-W192 HydrophobicContact CG-CE3 3.91Å; K169-W192 HydrophobicContact CG-CG 4.46Å; K169-W192 HydrophobicContact CG-CZ3 4.2Å; K169-W192 PolarHBondContact N-O 2.88Å; G170-W192 PolarHBondContact N-O 2.92Å; E173-W192 HydrophobicContact CB-CZ3 4.19Å; E173-W192 HydrophobicContact CG-CH2 4.42Å; E173-W192 HydrophobicContact CG-CZ3 3.86Å; I188-W192 HydrophobicContact CG2-CB 3.87Å; E189-W192 PolarHBondContact O-N 2.89Å; P190-W192 PolarHBondContact O-N 3.02Å
193A83.5Confident79Confident20 Ų2064.6 Ų64.617%0.16532%0.322CS..THydrogen-bonded Turntrans-120.3-110.9174.500000111I168 I188 E189 P190 L210I168-A193 HydrophobicContact CD1-CB 3.97Å; I188-A193 HydrophobicContact CG2-CB 3.93Å; E189-A193 PolarHBondContact O-N 2.76Å; P190-A193 CarbonylContact O-C 3.6Å; P190-A193 VanDerWaalsContact O-C 3.31Å; P190-A193 WeakPolarHBondContact O-CA 3.04Å; P190-A193 PolarHBondContact O-N 2.86Å; A193-L210 HydrophobicContact CB-CD1 3.6Å; A193-L210 HydrophobicContact CB-CG 4.06Å
194Y76.9Confident78.6Confident83 Ų8364 Ų6433%0.32532%0.319SS..THydrogen-bonded Turntrans-104.44-175.6-59.7-62.4000114.6I168 P190 G198 L199 I204 L210I168-Y194 HydrophobicContact CG2-CE1 4.2Å; P190-Y194 PolarHBondContact O-N 3.1Å; Y194-G198 PolarHBondContact O-N 2.94Å; Y194-L199 HydrophobicContact CD1-CB 4.23Å; Y194-L199 HydrophobicContact CD1-CD1 3.46Å; Y194-L199 VanDerWaalsContact CD1-CD1 3.46Å; Y194-L199 HydrophobicContact CD1-CG 4.47Å; Y194-L199 HydrophobicContact CD2-CB 4.08Å; Y194-L199 HydrophobicContact CE1-CD1 3.33Å; Y194-L199 HydrophobicContact CE2-CB 4.45Å; Y194-L199 HydrophobicContact CE2-CD1 4.43Å; Y194-L199 HydrophobicContact CG-CB 3.98Å; Y194-L199 HydrophobicContact CG-CD1 4.09Å; Y194-I204 HydrophobicContact CD2-CD1 3.61Å; Y194-I204 HydrophobicContact CD2-CG2 4.25Å; Y194-I204 HydrophobicContact CE2-CD1 3.38Å; Y194-L210 HydrophobicContact CD2-CD1 3.58Å; Y194-L210 HydrophobicContact CE2-CD1 3.52Å
195G76.4Confident78.4Confident19 Ų1967 Ų6720%0.19634%0.338CS..G310 helixtrans61.8-157.1173.300000114.6P190 K197 G198 N207P190-G195 WeakPolarHBondContact O-CA 3.13Å; P190-G195 PolarHBondContact O-N 3.13Å; G195-K197 PolarHBondContact O-N 2.88Å; G195-G198 PolarHBondContact O-N 3.3Å; G195-N207 PolarHBondContact O-N 3.32Å; G195-N207 VanDerWaalsContact O-N 3.16Å
196K77Confident78.2Confident171 Ų17167.9 Ų67.974%0.74335%0.35SS*.G310 helixtrans-64-17.9176.9-68.5175.3-178.2-174.20113.6P206 N207K196-P206 WeakPolarHBondContact O-CB 3.5Å; K196-N207 WeakPolarHBondContact CA-OD1 3.44Å; K196-N207 WeakPolarHBondContact CG-OD1 3.11Å
197K74.3Confident78.1Confident190 Ų19072.1 Ų72.183%0.82637%0.372SS*.G310 helixtrans-81-26.7177.7-77.9-177.5174.8177.60112.3G195G195-K197 PolarHBondContact O-N 2.88Å
198G78.3Confident77.8Confident10 Ų1071.2 Ų71.210%0.10337%0.371CS..  trans60.6-161.3-169.800000111.3Y194 G195 P205Y194-G198 PolarHBondContact O-N 2.94Å; G195-G198 PolarHBondContact O-N 3.3Å; G198-P205 WeakPolarHBondContact CA-O 3.48Å
199L76.1Confident77.7Confident46 Ų4672.7 Ų72.724%0.24138%0.378CS..BIsolated β-bridgetrans-138.992.3175.6-157.1130.5000109.8Y194 D201 S202 K203 I204Y194-L199 HydrophobicContact CD1-CB 4.23Å; Y194-L199 HydrophobicContact CD1-CD1 3.46Å; Y194-L199 VanDerWaalsContact CD1-CD1 3.46Å; Y194-L199 HydrophobicContact CD1-CG 4.47Å; Y194-L199 HydrophobicContact CD2-CB 4.08Å; Y194-L199 HydrophobicContact CE1-CD1 3.33Å; Y194-L199 HydrophobicContact CE2-CB 4.45Å; Y194-L199 HydrophobicContact CE2-CD1 4.43Å; Y194-L199 HydrophobicContact CG-CB 3.98Å; Y194-L199 HydrophobicContact CG-CD1 4.09Å; L199-D201 HydrophobicContact CD2-CB 3.91Å; L199-D201 PolarHBondContact O-N 2.86Å; L199-S202 WeakPolarHBondContact CD2-OG 3.49Å; L199-S202 PolarHBondContact O-N 2.86Å; L199-K203 PolarHBondContact O-N 2.92Å; L199-I204 CarbonylContact C-O 3.31Å; L199-I204 HydrophobicContact CB-CB 4.04Å; L199-I204 HydrophobicContact CB-CD1 4.13Å; L199-I204 HydrophobicContact CB-CG1 4.42Å; L199-I204 PolarHBondContact N-O 2.76Å; L199-I204 PolarHBondContact O-N 3.22Å
200P71Confident77.7Confident115 Ų11569.8 Ų69.875%0.74736%0.364SS*.G310 helixtrans-62.8-29-174.222.1-31.4000113S202 K203P200-S202 VanDerWaalsContact C-N 3.3Å; P200-S202 PolarHBondContact O-N 2.8Å; P200-K203 PolarHBondContact O-N 2.99Å; P200-K203 VanDerWaalsContact O-N 3.08Å
201D72.3Confident77.9Confident153 Ų15370.3 Ų70.382%0.81837%0.366SS*.G310 helixtrans-62-35.5179.4-155.6-104.9000112.8L199L199-D201 HydrophobicContact CD2-CB 3.91Å; L199-D201 PolarHBondContact O-N 2.86Å
202S65.9Low78.1Confident37 Ų3765 Ų6526%0.25934%0.341SS..G310 helixtrans-102.117.6176.5-57.90000112.2L199 P200 I204L199-S202 WeakPolarHBondContact CD2-OG 3.49Å; L199-S202 PolarHBondContact O-N 2.86Å; P200-S202 VanDerWaalsContact C-N 3.3Å; P200-S202 PolarHBondContact O-N 2.8Å; S202-I204 PolarHBondContact O-N 3.09Å
203K76.9Confident78.4Confident183 Ų18368.3 Ų68.380%0.79636%0.357SS*.THydrogen-bonded Turntrans56.427.8-178.1-53178.9-177.4176.50113.9L199 P200 P205L199-K203 PolarHBondContact O-N 2.92Å; P200-K203 PolarHBondContact O-N 2.99Å; P200-K203 VanDerWaalsContact O-N 3.08Å; K203-P205 WeakPolarHBondContact O-CD 3.49Å
204I75.5Confident78.6Confident5 Ų567.4 Ų67.43%0.02635%0.35CS..BIsolated β-bridgetrans-87.1115.9178.6-58.8177.8000108.2L135 F141 Y194 L199 S202 A208 L210L135-I204 HydrophobicContact CD2-CG1 4.41Å; L135-I204 HydrophobicContact CD2-CG2 4.23Å; F141-I204 HydrophobicContact CB-CG1 4.24Å; F141-I204 HydrophobicContact CD1-CD1 4.45Å; F141-I204 HydrophobicContact CD1-CG1 4.45Å; F141-I204 HydrophobicContact CD2-CD1 3.61Å; F141-I204 HydrophobicContact CD2-CG1 4.13Å; F141-I204 HydrophobicContact CE2-CD1 3.79Å; F141-I204 HydrophobicContact CG-CD1 3.99Å; F141-I204 HydrophobicContact CG-CG1 4.02Å; F141-I204 HydrophobicContact CZ-CD1 4.27Å; Y194-I204 HydrophobicContact CD2-CD1 3.61Å; Y194-I204 HydrophobicContact CD2-CG2 4.25Å; Y194-I204 HydrophobicContact CE2-CD1 3.38Å; L199-I204 CarbonylContact C-O 3.31Å; L199-I204 HydrophobicContact CB-CB 4.04Å; L199-I204 HydrophobicContact CB-CD1 4.13Å; L199-I204 HydrophobicContact CB-CG1 4.42Å; L199-I204 PolarHBondContact N-O 2.76Å; L199-I204 PolarHBondContact O-N 3.22Å; S202-I204 PolarHBondContact O-N 3.09Å; I204-A208 HydrophobicContact CG2-CB 3.71Å; I204-L210 HydrophobicContact CD1-CD2 4.18Å; I204-L210 HydrophobicContact CG2-CD2 3.78Å
205P77.7Confident79Confident63 Ų6366 Ų6641%0.40935%0.346SS..  trans-67.1161.2-179.320-21.9000112.3G198 K203 A208G198-P205 WeakPolarHBondContact CA-O 3.48Å; K203-P205 WeakPolarHBondContact O-CD 3.49Å; P205-A208 HydrophobicContact CG-CB 3.82Å; P205-A208 WeakPolarHBondContact O-CB 3.25Å; P205-A208 PolarHBondContact O-N 2.74Å
206P82.1Confident79.5Confident81 Ų8165 Ų6553%0.52634%0.337SS..THydrogen-bonded Turntrans-60.9140.6172.927-35000110.7K196 A208K196-P206 WeakPolarHBondContact O-CB 3.5Å; P206-A208 PolarHBondContact O-N 2.93Å
207N81.3Confident79.8Confident89 Ų8959.7 Ų59.748%0.47632%0.318SS..THydrogen-bonded Turntrans58.223.7-175.5-57.6-59.1000114.7P190 G195 K196 K209P190-N207 HydrophobicContact CB-CB 4.5Å; P190-N207 HydrophobicContact CG-CB 4.27Å; G195-N207 PolarHBondContact O-N 3.32Å; G195-N207 VanDerWaalsContact O-N 3.16Å; K196-N207 WeakPolarHBondContact CA-OD1 3.44Å; K196-N207 WeakPolarHBondContact CG-OD1 3.11Å; N207-K209 PolarHBondContact O-N 3.45Å
208A78.2Confident80.2Confident16 Ų1652.2 Ų52.213%0.13229%0.292CS..  trans-72.4127.7174.400000111.2L135 I204 P205 P206 L210L135-A208 HydrophobicContact CD2-CB 4.21Å; I204-A208 HydrophobicContact CG2-CB 3.71Å; P205-A208 HydrophobicContact CG-CB 3.82Å; P205-A208 WeakPolarHBondContact O-CB 3.25Å; P205-A208 PolarHBondContact O-N 2.74Å; P206-A208 PolarHBondContact O-N 2.93Å; A208-L210 HydrophobicContact CB-CD2 4.47Å
209K81.8Confident80.4Confident32 Ų3253.2 Ų53.214%0.13930%0.296CS..  trans-73136.1164.2-172.7-179.5173.7-171.90109.2E136 E187 I188 E189 N207E136-K209 HydrophobicContact CG-CB 3.97Å; E136-K209 HydrophobicContact CG-CD 4.18Å; E136-K209 HydrophobicContact CG-CG 4.41Å; E136-K209 VanDerWaalsContact OE2-CB 3.27Å; E136-K209 WeakPolarHBondContact OE2-CB 3.32Å; E187-K209 WeakPolarHBondContact OE1-CE 3.38Å; E187-K209 IonicContact OE1-NZ 3.27Å; E187-K209 PolarHBondContact OE1-NZ 2.87Å; I188-K209 WeakPolarHBondContact O-CG 3.41Å; E189-K209 WeakPolarHBondContact OE1-CD 3.45Å; N207-K209 PolarHBondContact O-N 3.45Å
210L85.1Confident80.5Confident0 Ų058.8 Ų58.80%033%0.326CS..EExtended strand (participates in β ladder)trans-107.3135.8-179.1-54.7-175.3000110.2L135 F141 I168 E187 I188 A193 Y194 I204 A208 F212L135-L210 HydrophobicContact CD2-CD2 3.74Å; F141-L210 HydrophobicContact CD1-CD2 4.48Å; F141-L210 HydrophobicContact CE1-CB 4.41Å; F141-L210 HydrophobicContact CE1-CD2 3.72Å; F141-L210 HydrophobicContact CE1-CG 4.48Å; F141-L210 HydrophobicContact CZ-CB 4.31Å; F141-L210 HydrophobicContact CZ-CD1 4.07Å; F141-L210 HydrophobicContact CZ-CD2 3.92Å; F141-L210 HydrophobicContact CZ-CG 4.34Å; I168-L210 HydrophobicContact CD1-CD1 4.42Å; E187-L210 CarbonylContact C-O 3.48Å; E187-L210 WeakPolarHBondContact CA-O 3.39Å; I188-L210 PolarHBondContact N-O 2.87Å; I188-L210 PolarHBondContact O-N 3.38Å; A193-L210 HydrophobicContact CB-CD1 3.6Å; A193-L210 HydrophobicContact CB-CG 4.06Å; Y194-L210 HydrophobicContact CD2-CD1 3.58Å; Y194-L210 HydrophobicContact CE2-CD1 3.52Å; I204-L210 HydrophobicContact CD1-CD2 4.18Å; I204-L210 HydrophobicContact CG2-CD2 3.78Å; A208-L210 HydrophobicContact CB-CD2 4.47Å; L210-F212 HydrophobicContact CB-CD2 3.96Å; L210-F212 HydrophobicContact CB-CE2 3.46Å; L210-F212 VanDerWaalsContact CB-CE2 3.46Å; L210-F212 HydrophobicContact CB-CZ 4.31Å; L210-F212 HydrophobicContact CD1-CE2 3.65Å; L210-F212 HydrophobicContact CD1-CZ 3.93Å; L210-F212 HydrophobicContact CG-CE2 4.23Å
211I86Confident81Confident23 Ų2356 Ų5612%0.11831%0.305CS..EExtended strand (participates in β ladder)trans-112.9117.1177-58.9174.8000107.1G133 S134 E136 K185 E187G133-I211 CarbonylContact C-O 3.56Å; G133-I211 WeakPolarHBondContact CA-O 3.01Å; S134-I211 PolarHBondContact N-O 2.86Å; S134-I211 WeakPolarHBondContact O-CA 3.4Å; S134-I211 WeakPolarHBondContact O-CB 3.4Å; S134-I211 PolarHBondContact O-N 2.84Å; E136-I211 HydrophobicContact CG-CD1 4.21Å; K185-I211 HydrophobicContact CD-CG2 4.2Å; K185-I211 HydrophobicContact CG-CG2 3.96Å; E187-I211 HydrophobicContact CG-CG1 4.26Å; E187-I211 HydrophobicContact CG-CG2 4.45Å
212F85.7Confident81.4Confident8 Ų850.8 Ų50.84%0.03528%0.278CS..EExtended strand (participates in β ladder)trans-115.7121.3177.2-70.5-86.7000110.2Y131 T132 G133 F141 I168 W171 K185 L186 I188 L210 V214Y131-F212 HydrophobicContact CD2-CD1 4.11Å; Y131-F212 HydrophobicContact CD2-CE1 4.32Å; T132-F212 CarbonylContact O-C 3.55Å; T132-F212 WeakPolarHBondContact O-CA 3.29Å; G133-F212 VanDerWaalsContact CA-CD1 3.45Å; F141-F212 AromaticContact CE2-CE1 3.96Å; F141-F212 HydrophobicContact CE2-CE1 3.96Å; F141-F212 AromaticContact CE2-CZ 3.87Å; F141-F212 HydrophobicContact CE2-CZ 3.87Å; F141-F212 AromaticContact CZ-CE1 3.66Å; F141-F212 HydrophobicContact CZ-CE1 3.66Å; F141-F212 HydrophobicContact CZ-CE2 4.09Å; F141-F212 AromaticContact CZ-CZ 3.43Å; F141-F212 HydrophobicContact CZ-CZ 3.43Å; F141-F212 VanDerWaalsContact CZ-CZ 3.43Å; I168-F212 HydrophobicContact CD1-CE2 3.76Å; I168-F212 HydrophobicContact CD1-CZ 4.25Å; W171-F212 AromaticContact CD1-CD2 3.94Å; W171-F212 AromaticContact CE2-CD1 3.89Å; W171-F212 HydrophobicContact CZ2-CB 4.48Å; W171-F212 AromaticContact CZ2-CD1 3.78Å; W171-F212 HydrophobicContact CZ2-CD1 3.78Å; W171-F212 HydrophobicContact CZ2-CE1 4.22Å; W171-F212 HydrophobicContact CZ2-CG 4.27Å; W171-F212 AromaticContact NE1-CD1 3.42Å; W171-F212 AromaticContact NE1-CD2 3.35Å; W171-F212 AromaticContact NE1-CE1 3.81Å; W171-F212 AromaticContact NE1-CE2 3.73Å; W171-F212 AromaticContact NE1-CG 3.15Å; W171-F212 AromaticContact NE1-CZ 3.92Å; K185-F212 CarbonylContact C-O 3.5Å; K185-F212 WeakPolarHBondContact CA-O 3.36Å; L186-F212 HydrophobicContact CB-CB 4.39Å; L186-F212 PolarHBondContact N-O 3.1Å; L186-F212 PolarHBondContact O-N 3.04Å; I188-F212 HydrophobicContact CD1-CD2 3.96Å; I188-F212 HydrophobicContact CD1-CE2 4.3Å; L210-F212 HydrophobicContact CB-CD2 3.96Å; L210-F212 HydrophobicContact CB-CE2 3.46Å; L210-F212 VanDerWaalsContact CB-CE2 3.46Å; L210-F212 HydrophobicContact CB-CZ 4.31Å; L210-F212 HydrophobicContact CD1-CE2 3.65Å; L210-F212 HydrophobicContact CD1-CZ 3.93Å; L210-F212 HydrophobicContact CG-CE2 4.23Å; F212-V214 HydrophobicContact CB-CG2 4.07Å
213E85.5Confident82.3Confident91 Ų9151.6 Ų51.643%0.42528%0.279SS..EExtended strand (participates in β ladder)trans-89.2119.8162.5-169.8173.1102.900108.2L112 Y131 T132 T183L112-E213 HydrophobicContact CD1-CG 3.74Å; L112-E213 WeakPolarHBondContact CD1-OE2 3.5Å; Y131-E213 CarbonylContact C-O 3.5Å; Y131-E213 WeakPolarHBondContact CA-O 3.22Å; T132-E213 PolarHBondContact N-O 2.76Å; T132-E213 PolarHBondContact O-N 2.97Å; T183-E213 HydrophobicContact CG2-CG 4.15Å
214V87.1Confident82.6Confident0 Ų043.9 Ų43.90%025%0.248CC..EExtended strand (participates in β ladder)trans-120.4132.8-176.7-174.10000109.4C129 W130 W171 I175 M178 T183 A184 L186 F212C129-V214 HydrophobicContact CB-CG1 3.86Å; W130-V214 CarbonylContact O-C 3.56Å; W130-V214 WeakPolarHBondContact O-CA 3.3Å; W171-V214 HydrophobicContact CH2-CG2 4.41Å; W171-V214 HydrophobicContact CZ2-CG2 3.81Å; I175-V214 HydrophobicContact CD1-CG1 4.37Å; I175-V214 HydrophobicContact CG1-CG1 4.5Å; M178-V214 HydrophobicContact CE-CB 4.43Å; M178-V214 HydrophobicContact CE-CG1 4.46Å; M178-V214 WeakPolarHBondContact CE-O 3.21Å; M178-V214 HydrophobicContact SD-CB 4.27Å; M178-V214 HydrophobicContact SD-CG1 4.26Å; T183-V214 CarbonylContact C-O 3.51Å; T183-V214 VanDerWaalsContact CA-O 3.25Å; T183-V214 WeakPolarHBondContact CA-O 3.4Å; A184-V214 PolarHBondContact N-O 3.11Å; A184-V214 PolarHBondContact O-N 2.77Å; L186-V214 HydrophobicContact CD1-CG2 4.04Å; F212-V214 HydrophobicContact CB-CG2 4.07Å
215E85.8Confident83Confident53 Ų5346.3 Ų46.325%0.24826%0.262CS..EExtended strand (participates in β ladder)trans-115.2112.9171.5168178.787.200108.7C129 W130 K152 E182 T183 V217C129-E215 CarbonylContact C-O 3.53Å; C129-E215 WeakPolarHBondContact CA-O 3.31Å; C129-E215 VanDerWaalsContact CB-O 3.24Å; C129-E215 WeakPolarHBondContact CB-O 3.19Å; W130-E215 HydrophobicContact CB-CB 4.23Å; W130-E215 VanDerWaalsContact CD1-OE1 3.23Å; W130-E215 PolarHBondContact N-O 3.23Å; W130-E215 PolarHBondContact O-N 2.96Å; K152-E215 IonicContact NZ-OE1 2.97Å; K152-E215 PolarHBondContact NZ-OE1 3.14Å; E182-E215 WeakPolarHBondContact O-CA 3.25Å; T183-E215 HydrophobicContact CG2-CB 4.25Å; E215-V217 HydrophobicContact CG-CG2 4.42Å; E215-V217 PolarHBondContact O-N 3.23Å
216L85.4Confident83.4Confident0 Ų045.2 Ų45.20%025%0.252CS..EExtended strand (participates in β ladder)trans-81.2112178.6-168.664.5000109.6P121 V127 C129 I175 M178 G181 E182 V219P121-L216 HydrophobicContact CG-CD2 4.32Å; V127-L216 HydrophobicContact CB-CD1 3.93Å; V127-L216 HydrophobicContact CG1-CD1 4.26Å; C129-L216 HydrophobicContact CB-CD1 4.2Å; I175-L216 HydrophobicContact CG2-CD1 4.36Å; M178-L216 HydrophobicContact CB-CD2 4.1Å; M178-L216 HydrophobicContact CE-CB 4.22Å; G181-L216 WeakPolarHBondContact CA-O 3.49Å; G181-L216 PolarHBondContact N-O 2.93Å; E182-L216 PolarHBondContact O-N 3.33Å; L216-V219 HydrophobicContact CD1-CG2 4.34Å; L216-V219 HydrophobicContact CD2-CG2 3.67Å; L216-V219 HydrophobicContact CG-CG2 4.12Å
217V83.6Confident83.5Confident59 Ų5942.6 Ų42.636%0.35823%0.233SC..EExtended strand (participates in β ladder)trans-90.9-44.6-175.6-175.90000111.1S128 W130 P157 E215S128-V217 WeakPolarHBondContact O-CA 3.22Å; S128-V217 WeakPolarHBondContact O-CB 3.33Å; S128-V217 PolarHBondContact O-N 2.94Å; W130-V217 HydrophobicContact CG-CG2 4.29Å; P157-V217 HydrophobicContact CB-CG2 4.47Å; E215-V217 HydrophobicContact CG-CG2 4.42Å; E215-V217 PolarHBondContact O-N 3.23Å
218A82.3Confident83.7Confident33 Ų3339.1 Ų39.127%0.27321%0.214SC..EExtended strand (participates in β ladder)trans-146.9156.1-178.300000111.6S128S128-A218 PolarHBondContact N-O 3.42Å; S128-A218 PolarHBondContact O-N 2.91Å; S128-A218 VanDerWaalsContact O-N 3.1Å
219V82.8Confident84.1Confident31 Ų3141 Ų4119%0.18822%0.221CC..EExtended strand (participates in β ladder)trans-136127.4173.5-179.60000105.2P121 D125 V127 K180 L216P121-V219 HydrophobicContact CB-CG1 3.68Å; P121-V219 HydrophobicContact CB-CG2 4.04Å; P121-V219 HydrophobicContact CG-CG2 4.46Å; D125-V219 HydrophobicContact CB-CG1 4.35Å; V127-V219 HydrophobicContact CG1-CG1 4.48Å; V127-V219 HydrophobicContact CG1-CG2 4.31Å; K180-V219 HydrophobicContact CB-CG2 4.44Å; L216-V219 HydrophobicContact CD1-CG2 4.34Å; L216-V219 HydrophobicContact CD2-CG2 3.67Å; L216-V219 HydrophobicContact CG-CG2 4.12Å
220D78.5Confident84.3Confident162 Ų16241.8 Ų41.887%0.86623%0.228SC*.  trans-127.10-180-171.4-110.2000111D125 N126D125-D220 WeakPolarHBondContact CB-O 3.44Å; N126-D220 HydrophobicContact CB-CB 4.41Å; N126-D220 PolarHBondContact N-O 3.48Å; N126-D220 PolarHBondContact O-N 3.49Å

Retrieved 220 of 220 residues in 110 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).