A0A096NMV6_PAPAN Loading...

Superkiller complex protein 8

AlphaFold DB (Q9GZS3), UniProt , Accession A0A096NMV6, Species PAPAN (Papio anubis, Olive baboon), Gene SKIC8, Length 305 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
1M46Very low84.5Confident228 Ų22889.5 Ų89.5100%1.12346%0.459SS*.  01320-74.5173-122.200106N3M1-N3 PolarHBondContact O-N 2.74Å
2T52.6Low85.6Confident123 Ų12392.3 Ų92.376%0.75547%0.468SS*.  trans-62.6113.4170.529.60000107.3Q4T2-Q4 PolarHBondContact O-N 3.14Å; T2-Q4 VanDerWaalsContact O-N 3.14Å
3N66Low86.4Confident110 Ų11097.7 Ų97.759%0.58849%0.491SS*.  trans-56.4120.9174.6-73.94.4000107.4M1 P304M1-N3 PolarHBondContact O-N 2.74Å; N3-P304 HydrophobicContact CB-CB 3.66Å; N3-P304 WeakPolarHBondContact O-CB 3.41Å; N3-P304 WeakPolarHBondContact O-CG 3.38Å
4Q88.1Confident87.3Confident147 Ų14790.7 Ų90.769%0.68746%0.456SS*.  trans-114.4147.9176.5-75.9-178-4.800106.9T2 G6T2-Q4 PolarHBondContact O-N 3.14Å; T2-Q4 VanDerWaalsContact O-N 3.14Å; Q4-G6 PolarHBondContact O-N 3.17Å
5Y94.8Very high88.1Confident54 Ų5484.7 Ų84.721%0.21243%0.425CS..SBendtrans-53.1125.9168.1-63.7-83.2000108.9V258 H268 F270 C303 P304Y5-V258 HydrophobicContact CD1-CG2 4.44Å; Y5-V258 HydrophobicContact CE1-CB 4.4Å; Y5-V258 HydrophobicContact CE1-CG1 4.22Å; Y5-V258 HydrophobicContact CE1-CG2 4.17Å; Y5-H268 WeakPolarHBondContact CB-CD2 3.41Å; Y5-H268 VanDerWaalsContact CB-CG 3.46Å; Y5-H268 WeakPolarHBondContact CB-NE2 3.37Å; Y5-H268 HydrophobicContact CD1-CB 3.98Å; Y5-H268 HydrophobicContact CD2-CB 3.91Å; Y5-H268 AromaticContact CD2-CG 3.91Å; Y5-H268 AromaticContact CD2-ND1 4Å; Y5-H268 HydrophobicContact CE1-CB 4.31Å; Y5-H268 HydrophobicContact CE2-CB 4.25Å; Y5-H268 HydrophobicContact CG-CB 3.78Å; Y5-H268 AromaticContact CG-CD2 3.89Å; Y5-H268 AromaticContact CG-CG 3.58Å; Y5-H268 AromaticContact CG-ND1 3.95Å; Y5-F270 HydrophobicContact CD1-CZ 4.11Å; Y5-C303 VanDerWaalsContact CE1-SG 3.56Å; Y5-P304 HydrophobicContact CD1-CG 4.33Å; Y5-P304 HydrophobicContact CD2-CG 4.02Å; Y5-P304 HydrophobicContact CE1-CG 4.4Å; Y5-P304 HydrophobicContact CE2-CG 4.1Å; Y5-P304 HydrophobicContact CG-CG 4.13Å
6G95.3Very high88.7Confident27 Ų2787.6 Ų87.628%0.27844%0.443SS..EExtended strand (participates in β ladder)trans-173.4160.7-179.400000111.4Q4 Y301 D302Q4-G6 PolarHBondContact O-N 3.17Å; G6-Y301 CarbonylContact O-C 3.55Å; G6-Y301 VanDerWaalsContact O-CA 3.3Å; G6-Y301 WeakPolarHBondContact O-CA 3.33Å; G6-D302 PolarHBondContact O-N 3.3Å
7I96.3Very high89.3Confident63 Ų6386.8 Ų86.832%0.32344%0.44SS..EExtended strand (participates in β ladder)trans-72.3129.2173.7-167.6138.3000110.4K10 D272 H299 Y301I7-K10 HydrophobicContact CD1-CD 4.1Å; I7-K10 HydrophobicContact CD1-CG 3.72Å; I7-K10 HydrophobicContact CG1-CG 4.11Å; I7-D272 HydrophobicContact CD1-CB 3.7Å; I7-H299 HydrophobicContact CD1-CB 4.02Å; I7-Y301 HydrophobicContact CB-CD1 4.1Å; I7-Y301 HydrophobicContact CB-CE1 4.41Å; I7-Y301 HydrophobicContact CD1-CD1 4.18Å; I7-Y301 HydrophobicContact CD1-CE1 3.76Å; I7-Y301 HydrophobicContact CG1-CD1 4.28Å; I7-Y301 HydrophobicContact CG1-CE1 4.36Å
8L95.9Very high89.8Confident58 Ų5882.2 Ų82.230%0.30442%0.418SS..EExtended strand (participates in β ladder)trans-94.7-43.7175.8-71.3172.6000111.2K288 I300 D302L8-K288 HydrophobicContact CD1-CD 4.2Å; L8-K288 HydrophobicContact CD1-CG 4.19Å; L8-I300 WeakPolarHBondContact CA-O 3.46Å; L8-I300 WeakPolarHBondContact CB-O 3.38Å; L8-I300 PolarHBondContact N-O 2.86Å; L8-D302 HydrophobicContact CD1-CB 3.71Å; L8-D302 HydrophobicContact CD2-CB 3.98Å; L8-D302 HydrophobicContact CG-CB 3.76Å
9F97.6Very high90.3Very high44 Ų4477.9 Ų77.919%0.19340%0.396CS..EExtended strand (participates in β ladder)trans-150.8146.7-173-177.2-99.3000112Q11 W49 R53 L54 I300F9-Q11 HydrophobicContact CE1-CB 3.93Å; F9-W49 HydrophobicContact CB-CH2 3.75Å; F9-W49 HydrophobicContact CB-CZ3 3.73Å; F9-W49 HydrophobicContact CD1-CZ3 4.04Å; F9-W49 HydrophobicContact CG-CH2 4.42Å; F9-W49 AromaticContact CG-CZ3 3.96Å; F9-W49 HydrophobicContact CG-CZ3 3.96Å; F9-R53 HydrophobicContact CD2-CB 4.01Å; F9-R53 HydrophobicContact CE2-CB 3.67Å; F9-R53 HydrophobicContact CZ-CB 4.09Å; F9-L54 HydrophobicContact CD1-CB 4.39Å; F9-L54 HydrophobicContact CD1-CD1 4.25Å; F9-L54 HydrophobicContact CD1-CG 4.12Å; F9-L54 HydrophobicContact CE1-CB 3.76Å; F9-L54 HydrophobicContact CE1-CD1 4.13Å; F9-L54 HydrophobicContact CE1-CG 3.97Å; F9-L54 HydrophobicContact CZ-CB 4.49Å; F9-I300 HydrophobicContact CB-CB 4.21Å; F9-I300 HydrophobicContact CB-CG1 4.47Å; F9-I300 HydrophobicContact CD1-CG1 4.44Å; F9-I300 PolarHBondContact N-O 3.42Å; F9-I300 VanDerWaalsContact N-O 3.13Å; F9-I300 PolarHBondContact O-N 3.33Å
10K98.2Very high90.7Very high78 Ų7877 Ų7734%0.33939%0.387SS..EExtended strand (participates in β ladder)trans-125.5125.7172.4-57.8-163164.6-165.50109.8I7 D272 H299I7-K10 HydrophobicContact CD1-CD 4.1Å; I7-K10 HydrophobicContact CD1-CG 3.72Å; I7-K10 HydrophobicContact CG1-CG 4.11Å; K10-D272 IonicContact NZ-OD1 2.91Å; K10-H299 WeakPolarHBondContact CD-NE2 3.39Å; K10-H299 WeakPolarHBondContact CE-NE2 3.2Å; K10-H299 VanDerWaalsContact CG-CD2 3.47Å; K10-H299 WeakPolarHBondContact CG-CD2 3.47Å
11Q98.4Very high91.1Very high53 Ų5374.1 Ų74.125%0.24837%0.374CS..EExtended strand (participates in β ladder)trans-100.797.9162.9-173.857.464.200108.5F9 A14 W47 L54 E297 I298F9-Q11 HydrophobicContact CE1-CB 3.93Å; Q11-A14 HydrophobicContact CB-CB 4.36Å; Q11-A14 HydrophobicContact CG-CB 3.76Å; Q11-W47 HydrophobicContact CG-CH2 4.01Å; Q11-W47 HydrophobicContact CG-CZ3 3.92Å; Q11-L54 HydrophobicContact CB-CD1 4.35Å; Q11-E297 WeakPolarHBondContact O-CA 3.26Å; Q11-I298 HydrophobicContact CB-CB 4.1Å; Q11-I298 PolarHBondContact N-O 3.16Å; Q11-I298 PolarHBondContact O-N 2.59Å
12E97.6Very high93.6Very high122 Ų12263.5 Ų63.557%0.5732%0.323SS*.THydrogen-bonded Turntrans-70.9150168.8-59.3179.8-170.900109.6A14E12-A14 PolarHBondContact O-N 3.44Å
13Q96.9Very high95.8Very high163 Ų16357.9 Ų57.976%0.76229%0.288SS*.THydrogen-bonded Turntrans5143178.3-59.1178.2-16.600112.3H15Q13-H15 PolarHBondContact O-N 3.32Å
14A98.5Very high97.3Very high0 Ų053.8 Ų53.80%027%0.265CS..SBendtrans-65.8-30.2179.500000111.1Q11 E12 I19 K45 W47 Q296 I298Q11-A14 HydrophobicContact CB-CB 4.36Å; Q11-A14 HydrophobicContact CG-CB 3.76Å; E12-A14 PolarHBondContact O-N 3.44Å; A14-I19 HydrophobicContact CB-CD1 3.87Å; A14-K45 VanDerWaalsContact O-CD 3.24Å; A14-K45 WeakPolarHBondContact O-CD 3.45Å; A14-K45 WeakPolarHBondContact O-CE 3.37Å; A14-K45 PolarHBondContact O-NZ 3.05Å; A14-W47 HydrophobicContact CB-CH2 4.03Å; A14-W47 HydrophobicContact CB-CZ2 3.9Å; A14-W47 WeakPolarHBondContact O-CZ2 3.47Å; A14-Q296 PolarHBondContact N-O 2.93Å; A14-I298 HydrophobicContact CB-CD1 3.63Å; A14-I298 HydrophobicContact CB-CG1 3.61Å
15H98.7Very high97.7Very high0 Ų047.4 Ų47.40%024%0.238CC..SBendtrans-137.3166.3174.2-79.9-94.5000110.2Q13 D17 I19 T37 S39 D41 K45 Q296Q13-H15 PolarHBondContact O-N 3.32Å; H15-D17 VanDerWaalsContact C-N 3.32Å; H15-D17 WeakPolarHBondContact CB-O 3.3Å; H15-I19 HydrophobicContact CB-CD1 4.28Å; H15-I19 HydrophobicContact CB-CG1 3.89Å; H15-T37 PolarHBondContact NE2-OG1 3.36Å; H15-S39 VanDerWaalsContact CG-CB 3.4Å; H15-S39 WeakPolarHBondContact ND1-CB 3.45Å; H15-D41 WeakPolarHBondContact CA-OD2 3.38Å; H15-D41 VanDerWaalsContact CB-OD2 3.23Å; H15-D41 WeakPolarHBondContact CB-OD2 3.48Å; H15-D41 IonicContact CE1-OD1 3.37Å; H15-D41 IonicContact CG-OD2 2.76Å; H15-D41 VanDerWaalsContact ND1-CG 3.3Å; H15-D41 IonicContact ND1-OD1 2.99Å; H15-D41 PolarHBondContact ND1-OD1 3.2Å; H15-D41 IonicContact ND1-OD2 3.59Å; H15-D41 PolarHBondContact ND1-OD2 3.19Å; H15-K45 VanDerWaalsContact CE1-CG 3.5Å; H15-K45 WeakPolarHBondContact CE1-CG 3.44Å; H15-Q296 PolarHBondContact O-OE1 2.8Å
16D98.2Very high97.4Very high132 Ų13247.5 Ų47.571%0.70625%0.245SC*.SBendtrans-87.4-6.8177.8-66.8-36.6000112.5D41 Q296D16-D41 HydrophobicContact CB-CB 4.31Å; D16-D41 PolarHBondContact N-OD2 3.17Å; D16-Q296 PolarHBondContact O-NE2 3.27Å; D16-Q296 VanDerWaalsContact O-NE2 3.11Å
17D98.5Very high96.8Very high73 Ų7347.8 Ų47.839%0.3924%0.24SC..SBendtrans-144.9174.1177-151-22.4000110.8H15 S39 L40 D41H15-D17 VanDerWaalsContact C-N 3.32Å; H15-D17 WeakPolarHBondContact CB-O 3.3Å; D17-S39 PolarHBondContact O-OG 3.01Å; D17-L40 HydrophobicContact CB-CB 3.96Å; D17-D41 HydrophobicContact CB-CB 3.99Å
18A98.6Very high95.8Very high5 Ų554 Ų544%0.04127%0.265CS..  trans-50137.6-176.600000113.1S39 L40 D294A18-S39 VanDerWaalsContact O-CA 3.25Å; A18-S39 WeakPolarHBondContact O-CA 3.25Å; A18-S39 WeakPolarHBondContact O-CB 3.49Å; A18-S39 PolarHBondContact O-OG 2.9Å; A18-L40 HydrophobicContact CB-CD1 4.09Å; A18-L40 HydrophobicContact CB-CG 4.39Å; A18-L40 PolarHBondContact O-N 2.81Å; A18-D294 HydrophobicContact CB-CB 4.45Å; A18-D294 WeakPolarHBondContact CB-OD1 3.44Å
19I98.9Very high94.8Very high0 Ų060.9 Ų60.90%029%0.292CS..EExtended strand (participates in β ladder)trans-99.3109.7179.1-51.3170000108.2A14 H15 T37 G38 V292 G293 I298A14-I19 HydrophobicContact CB-CD1 3.87Å; H15-I19 HydrophobicContact CB-CD1 4.28Å; H15-I19 HydrophobicContact CB-CG1 3.89Å; I19-T37 HydrophobicContact CG2-CG2 4.16Å; I19-G38 WeakPolarHBondContact CG2-O 3.33Å; I19-V292 HydrophobicContact CB-CB 3.87Å; I19-V292 HydrophobicContact CB-CG2 4.21Å; I19-V292 HydrophobicContact CG2-CB 3.6Å; I19-V292 HydrophobicContact CG2-CG1 3.97Å; I19-V292 HydrophobicContact CG2-CG2 3.7Å; I19-G293 PolarHBondContact N-O 2.79Å; I19-I298 HydrophobicContact CD1-CG1 4.07Å
20W98.6Very high93.7Very high59 Ų5964 Ų6422%0.22331%0.307CS..EExtended strand (participates in β ladder)trans-91.3-25.4-172.8-80.316.8000113.7G38 L40 V68 W110 W278W20-G38 PolarHBondContact N-O 2.83Å; W20-L40 HydrophobicContact CD2-CD2 3.8Å; W20-L40 HydrophobicContact CD2-CG 4.19Å; W20-L40 HydrophobicContact CE3-CD2 4.03Å; W20-L40 HydrophobicContact CG-CD2 4.4Å; W20-L40 HydrophobicContact CG-CG 4.43Å; W20-L40 HydrophobicContact CH2-CD2 4Å; W20-L40 HydrophobicContact CZ2-CD1 3.73Å; W20-L40 HydrophobicContact CZ2-CD2 3.78Å; W20-L40 HydrophobicContact CZ2-CG 4.15Å; W20-L40 HydrophobicContact CZ3-CD2 4.12Å; W20-V68 HydrophobicContact CE3-CG1 4.15Å; W20-V68 HydrophobicContact CE3-CG2 4.44Å; W20-V68 HydrophobicContact CZ3-CG1 4.34Å; W20-V68 HydrophobicContact CZ3-CG2 4.38Å; W20-W110 HydrophobicContact CZ3-CH2 4.25Å; W20-W278 AromaticContact CD1-CD1 3.81Å; W20-W278 AromaticContact CD1-NE1 3.87Å; W20-W278 AromaticContact NE1-CE2 3.99Å; W20-W278 AromaticContact NE1-NE1 3.78Å
21S98.8Very high92.8Very high17 Ų1767 Ų6712%0.11933%0.327CS..EExtended strand (participates in β ladder)trans-141.8142.2-173.1-161.80000112T37 G38 V70S21-T37 WeakPolarHBondContact O-CA 3.26Å; S21-G38 PolarHBondContact N-O 3.34Å; S21-G38 PolarHBondContact O-N 3.35Å; S21-V70 PolarHBondContact OG-N 2.68Å
22V98.9Very high92.2Very high6 Ų664.7 Ų64.74%0.03632%0.316CS..EExtended strand (participates in β ladder)trans-140.8141176.666.40000110.5V35 V36 T37 K281 V290 V292V22-V35 HydrophobicContact CG2-CG1 3.61Å; V22-V36 CarbonylContact C-O 3.59Å; V22-V36 VanDerWaalsContact CA-O 3.28Å; V22-V36 WeakPolarHBondContact CA-O 3.49Å; V22-T37 HydrophobicContact CB-CG2 4.43Å; V22-T37 HydrophobicContact CG2-CG2 4Å; V22-K281 HydrophobicContact CG1-CG 4.36Å; V22-K281 WeakPolarHBondContact O-CG 3.29Å; V22-V290 HydrophobicContact CG1-CG1 4.15Å; V22-V290 HydrophobicContact CG2-CG1 3.74Å; V22-V290 HydrophobicContact CG2-CG2 3.93Å; V22-V292 HydrophobicContact CB-CB 4.48Å; V22-V292 HydrophobicContact CB-CG1 3.82Å; V22-V292 HydrophobicContact CB-CG2 3.77Å; V22-V292 HydrophobicContact CG1-CG1 4.19Å; V22-V292 HydrophobicContact CG1-CG2 3.78Å; V22-V292 HydrophobicContact CG2-CG1 4.02Å
23A98.6Very high92.1Very high4 Ų460.5 Ų60.53%0.03330%0.297CS..EExtended strand (participates in β ladder)trans-128.5143.6170.100000109.8V35 V36 V70 I72A23-V35 CarbonylContact O-C 3.53Å; A23-V35 WeakPolarHBondContact O-CA 3.47Å; A23-V36 PolarHBondContact N-O 2.91Å; A23-V36 PolarHBondContact O-N 3.13Å; A23-V70 HydrophobicContact CB-CG2 4.26Å; A23-I72 HydrophobicContact CB-CD1 3.78Å; A23-I72 HydrophobicContact CB-CG1 3.77Å
24W97.9Very high92.1Very high24 Ų2453.1 Ų53.19%0.09126%0.263CS..EExtended strand (participates in β ladder)trans-121.7116.6174.7-162.3-31.8000109T34 V35 W49 K281 N283 K288 V290 I300W24-T34 WeakPolarHBondContact CA-O 3.5Å; W24-V35 HydrophobicContact CD2-CG2 3.8Å; W24-V35 HydrophobicContact CE3-CG2 4.24Å; W24-V35 HydrophobicContact CG-CG2 3.98Å; W24-V35 HydrophobicContact CZ2-CG2 4.47Å; W24-W49 HydrophobicContact CH2-CG 4.45Å; W24-W49 HydrophobicContact CZ2-CB 4.16Å; W24-W49 AromaticContact CZ2-CD1 3.87Å; W24-W49 HydrophobicContact CZ2-CD2 4.38Å; W24-W49 AromaticContact CZ2-CG 3.86Å; W24-W49 HydrophobicContact CZ2-CG 3.86Å; W24-K281 HydrophobicContact CB-CB 4.38Å; W24-N283 HydrophobicContact CD2-CB 3.55Å; W24-N283 VanDerWaalsContact CE2-CB 3.4Å; W24-N283 HydrophobicContact CE3-CB 3.88Å; W24-N283 HydrophobicContact CG-CB 4.03Å; W24-N283 HydrophobicContact CH2-CB 4.1Å; W24-N283 HydrophobicContact CZ2-CB 3.72Å; W24-N283 HydrophobicContact CZ3-CB 4.15Å; W24-K288 HydrophobicContact CH2-CB 3.66Å; W24-K288 HydrophobicContact CH2-CD 4.18Å; W24-K288 HydrophobicContact CZ2-CB 4.44Å; W24-K288 HydrophobicContact CZ3-CB 3.96Å; W24-V290 HydrophobicContact CB-CG1 4.33Å; W24-V290 HydrophobicContact CD2-CG1 4.39Å; W24-V290 HydrophobicContact CE3-CB 3.49Å; W24-V290 VanDerWaalsContact CE3-CB 3.49Å; W24-V290 HydrophobicContact CE3-CG1 3.52Å; W24-V290 HydrophobicContact CZ3-CB 3.65Å; W24-V290 HydrophobicContact CZ3-CG1 4.21Å; W24-I300 HydrophobicContact CH2-CD1 3.79Å; W24-I300 HydrophobicContact CH2-CG2 3.78Å; W24-I300 HydrophobicContact CZ3-CD1 3.65Å; W24-I300 HydrophobicContact CZ3-CG2 4.16Å
25G95.5Very high92.1Very high13 Ų1353.1 Ų53.113%0.13426%0.263CS..EExtended strand (participates in β ladder)trans-116.3154178.400000112.3T34G25-T34 PolarHBondContact N-O 2.76Å; G25-T34 PolarHBondContact O-N 2.82Å
26T90.3Very high92.1Very high57 Ų5753.1 Ų53.135%0.3526%0.263SS..EExtended strand (participates in β ladder)trans-118.4117.7173.7-52.20000109.4K28 E33T26-K28 PolarHBondContact O-N 3.41Å; T26-E33 HydrophobicContact CG2-CG 4.34Å
27N82.6Confident92.2Very high33 Ų3346.9 Ų46.918%0.17623%0.229CC..EExtended strand (participates in β ladder)trans-80.5101.2169.5-174.8-25.1000108.9K29 E30 N31 S32N27-K29 PolarHBondContact O-N 2.89Å; N27-K29 WeakPolarHBondContact OD1-CB 3.32Å; N27-K29 PolarHBondContact OD1-N 3.13Å; N27-E30 PolarHBondContact O-N 2.91Å; N27-E30 PolarHBondContact OD1-N 2.8Å; N27-N31 WeakPolarHBondContact O-CA 3.3Å; N27-N31 PolarHBondContact O-N 2.91Å; N27-S32 PolarHBondContact N-O 3.15Å; N27-S32 PolarHBondContact O-N 3.13Å; N27-S32 VanDerWaalsContact O-N 3.17Å
28K75.5Confident92.2Very high194 Ų19443.4 Ų43.484%0.84321%0.211SC*.THydrogen-bonded Turntrans-61.4-28.4-179.3-66.2-175.9-179.3177.40113.7T26T26-K28 PolarHBondContact O-N 3.41Å
29K74.2Confident92.2Very high202 Ų20243.1 Ų43.188%0.87821%0.209SC*.THydrogen-bonded Turntrans-70-39.1-179.4-71.4-177.2-179.8173.20111.8N27N27-K29 PolarHBondContact O-N 2.89Å; N27-K29 WeakPolarHBondContact OD1-CB 3.32Å; N27-K29 PolarHBondContact OD1-N 3.13Å
30E73.7Confident92.2Very high109 Ų10945.5 Ų45.551%0.50922%0.221SC..THydrogen-bonded Turntrans-98.5-5.1-178.2-61.8-171.4157.500113.3N27 S32N27-E30 PolarHBondContact O-N 2.91Å; N27-E30 PolarHBondContact OD1-N 2.8Å; E30-S32 PolarHBondContact O-N 3.26Å; E30-S32 PolarHBondContact OE2-OG 3.38Å; E30-S32 VanDerWaalsContact OE2-OG 3.07Å
31N80Confident92.2Very high142 Ų14244 Ų4476%0.75922%0.218SC*.THydrogen-bonded Turntrans48.540.6-166-163.448.5000111.7N27N27-N31 WeakPolarHBondContact O-CA 3.3Å; N27-N31 PolarHBondContact O-N 2.91Å
32S86.7Confident92.2Very high3 Ų345.8 Ų45.82%0.02123%0.226CC..EExtended strand (participates in β ladder)trans-109.8136.8-177.277.20000111.2N27 E30 K48N27-S32 PolarHBondContact N-O 3.15Å; N27-S32 PolarHBondContact O-N 3.13Å; N27-S32 VanDerWaalsContact O-N 3.17Å; E30-S32 PolarHBondContact O-N 3.26Å; E30-S32 PolarHBondContact OE2-OG 3.38Å; E30-S32 VanDerWaalsContact OE2-OG 3.07Å; S32-K48 PolarHBondContact OG-NZ 3.43Å; S32-K48 VanDerWaalsContact OG-NZ 3.16Å
33E95.1Very high92.2Very high35 Ų3546.9 Ų46.916%0.16423%0.231CC..EExtended strand (participates in β ladder)trans-98.8132.2177.5-71.5-171.7108.400109.5T26 W49 N283T26-E33 HydrophobicContact CG2-CG 4.34Å; E33-W49 HydrophobicContact CB-CB 3.94Å; E33-W49 PolarHBondContact O-N 3.45Å; E33-W49 VanDerWaalsContact OE2-CD1 3.25Å; E33-N283 WeakPolarHBondContact OE1-CB 3.36Å; E33-N283 PolarHBondContact OE1-ND2 2.59Å
34T96.9Very high92.2Very high8 Ų846.7 Ų46.75%0.04923%0.23CC..EExtended strand (participates in β ladder)trans-122.9129.8-177.4-51.40000108.9W24 G25 V36 V46 W47 K48W24-T34 WeakPolarHBondContact CA-O 3.5Å; G25-T34 PolarHBondContact N-O 2.76Å; G25-T34 PolarHBondContact O-N 2.82Å; T34-V36 HydrophobicContact CG2-CG2 4.19Å; T34-V46 HydrophobicContact CG2-CG1 3.5Å; T34-W47 CarbonylContact C-O 3.56Å; T34-W47 WeakPolarHBondContact CA-O 3.46Å; T34-K48 PolarHBondContact OG1-NZ 3.19Å
35V98.5Very high92.2Very high0 Ų046.7 Ų46.70%023%0.231CC..EExtended strand (participates in β ladder)trans-107.2133.5167.9175.90000107.9V22 A23 W24 T37 W47 L54 V290V22-V35 HydrophobicContact CG2-CG1 3.61Å; A23-V35 CarbonylContact O-C 3.53Å; A23-V35 WeakPolarHBondContact O-CA 3.47Å; W24-V35 HydrophobicContact CD2-CG2 3.8Å; W24-V35 HydrophobicContact CE3-CG2 4.24Å; W24-V35 HydrophobicContact CG-CG2 3.98Å; W24-V35 HydrophobicContact CZ2-CG2 4.47Å; V35-T37 HydrophobicContact CG1-CG2 4.21Å; V35-W47 HydrophobicContact CB-CB 4.26Å; V35-W47 PolarHBondContact N-O 3.21Å; V35-W47 PolarHBondContact O-N 3.05Å; V35-L54 HydrophobicContact CB-CD2 4.26Å; V35-L54 HydrophobicContact CG2-CD2 4.03Å; V35-V290 HydrophobicContact CG1-CG2 4.23Å
36V98.8Very high92.4Very high0 Ų046.1 Ų46.10%022%0.224CC..EExtended strand (participates in β ladder)trans-117.6129.1174.31770000108V22 A23 T34 V44 K45 V46 V70 I72 A79 L93V22-V36 CarbonylContact C-O 3.59Å; V22-V36 VanDerWaalsContact CA-O 3.28Å; V22-V36 WeakPolarHBondContact CA-O 3.49Å; A23-V36 PolarHBondContact N-O 2.91Å; A23-V36 PolarHBondContact O-N 3.13Å; T34-V36 HydrophobicContact CG2-CG2 4.19Å; V36-V44 HydrophobicContact CG1-CG1 3.51Å; V36-K45 WeakPolarHBondContact CA-O 3.2Å; V36-V46 HydrophobicContact CG2-CG1 4.36Å; V36-V46 HydrophobicContact CG2-CG2 4.3Å; V36-V70 HydrophobicContact CG1-CB 4.06Å; V36-V70 HydrophobicContact CG1-CG1 4.27Å; V36-V70 HydrophobicContact CG1-CG2 4.16Å; V36-I72 HydrophobicContact CB-CD1 4.09Å; V36-I72 HydrophobicContact CB-CG1 4.23Å; V36-I72 HydrophobicContact CG2-CD1 3.65Å; V36-I72 HydrophobicContact CG2-CG1 3.82Å; V36-A79 HydrophobicContact CG1-CB 4.39Å; V36-A79 HydrophobicContact CG2-CB 4.29Å; V36-L93 HydrophobicContact CG2-CD2 4.07Å
37T98.9Very high92.7Very high0 Ų043.8 Ų43.80%021%0.209CC..EExtended strand (participates in β ladder)trans-119.6142.1178.352.60000111H15 I19 S21 V22 V35 V44 K45 W47 V292 I298H15-T37 PolarHBondContact NE2-OG1 3.36Å; I19-T37 HydrophobicContact CG2-CG2 4.16Å; S21-T37 WeakPolarHBondContact O-CA 3.26Å; V22-T37 HydrophobicContact CB-CG2 4.43Å; V22-T37 HydrophobicContact CG2-CG2 4Å; V35-T37 HydrophobicContact CG1-CG2 4.21Å; T37-V44 CarbonylContact O-C 3.54Å; T37-V44 VanDerWaalsContact O-CA 3.26Å; T37-V44 WeakPolarHBondContact O-CA 3.41Å; T37-K45 PolarHBondContact N-O 2.94Å; T37-K45 PolarHBondContact O-N 3.03Å; T37-K45 PolarHBondContact OG1-O 2.99Å; T37-W47 PolarHBondContact OG1-NE1 3.37Å; T37-V292 HydrophobicContact CG2-CG1 4.07Å; T37-I298 HydrophobicContact CG2-CD1 3.66Å; T37-I298 HydrophobicContact CG2-CG1 4.1Å
38G98.9Very high93.4Very high0 Ų043.2 Ų43.20%021%0.205CC..EExtended strand (participates in β ladder)trans-120.7133.1170.800000110.4I19 W20 S21I19-G38 WeakPolarHBondContact CG2-O 3.33Å; W20-G38 PolarHBondContact N-O 2.83Å; S21-G38 PolarHBondContact N-O 3.34Å; S21-G38 PolarHBondContact O-N 3.35Å
39S98.8Very high94.4Very high0 Ų034.7 Ų34.70%017%0.167CC..EExtended strand (participates in β ladder)trans-128.3163.6-175.41680000112.3H15 D17 A18 D41 D42 L43 V67H15-S39 VanDerWaalsContact CG-CB 3.4Å; H15-S39 WeakPolarHBondContact ND1-CB 3.45Å; D17-S39 PolarHBondContact O-OG 3.01Å; A18-S39 VanDerWaalsContact O-CA 3.25Å; A18-S39 WeakPolarHBondContact O-CA 3.25Å; A18-S39 WeakPolarHBondContact O-CB 3.49Å; A18-S39 PolarHBondContact O-OG 2.9Å; S39-D41 VanDerWaalsContact CB-OD1 3.24Å; S39-D41 WeakPolarHBondContact CB-OD1 3.47Å; S39-D41 PolarHBondContact O-N 2.83Å; S39-D41 PolarHBondContact OG-N 3.15Å; S39-D41 VanDerWaalsContact OG-N 3.13Å; S39-D41 PolarHBondContact OG-OD1 3.09Å; S39-D42 PolarHBondContact O-N 3.05Å; S39-L43 PolarHBondContact N-O 2.94Å; S39-V67 PolarHBondContact O-N 3.13Å
40L98.5Very high95.2Very high49 Ų4930.5 Ų30.526%0.25715%0.146SC..THydrogen-bonded Turntrans-64.9-11.7169.4-65.3-172.3000113.9D17 A18 W20 D42D17-L40 HydrophobicContact CB-CB 3.96Å; A18-L40 HydrophobicContact CB-CD1 4.09Å; A18-L40 HydrophobicContact CB-CG 4.39Å; A18-L40 PolarHBondContact O-N 2.81Å; W20-L40 HydrophobicContact CD2-CD2 3.8Å; W20-L40 HydrophobicContact CD2-CG 4.19Å; W20-L40 HydrophobicContact CE3-CD2 4.03Å; W20-L40 HydrophobicContact CG-CD2 4.4Å; W20-L40 HydrophobicContact CG-CG 4.43Å; W20-L40 HydrophobicContact CH2-CD2 4Å; W20-L40 HydrophobicContact CZ2-CD1 3.73Å; W20-L40 HydrophobicContact CZ2-CD2 3.78Å; W20-L40 HydrophobicContact CZ2-CG 4.15Å; W20-L40 HydrophobicContact CZ3-CD2 4.12Å; L40-D42 PolarHBondContact O-N 3.27Å; L40-D42 VanDerWaalsContact O-N 3.12Å
41D98.5Very high96.1Very high29 Ų2932.3 Ų32.316%0.15516%0.159CC..THydrogen-bonded Turntrans-75.414173.172.61.3000114.4H15 D16 D17 S39 L43H15-D41 WeakPolarHBondContact CA-OD2 3.38Å; H15-D41 VanDerWaalsContact CB-OD2 3.23Å; H15-D41 WeakPolarHBondContact CB-OD2 3.48Å; H15-D41 IonicContact CE1-OD1 3.37Å; H15-D41 IonicContact CG-OD2 2.76Å; H15-D41 VanDerWaalsContact ND1-CG 3.3Å; H15-D41 IonicContact ND1-OD1 2.99Å; H15-D41 PolarHBondContact ND1-OD1 3.2Å; H15-D41 IonicContact ND1-OD2 3.59Å; H15-D41 PolarHBondContact ND1-OD2 3.19Å; D16-D41 HydrophobicContact CB-CB 4.31Å; D16-D41 PolarHBondContact N-OD2 3.17Å; D17-D41 HydrophobicContact CB-CB 3.99Å; S39-D41 VanDerWaalsContact CB-OD1 3.24Å; S39-D41 WeakPolarHBondContact CB-OD1 3.47Å; S39-D41 PolarHBondContact O-N 2.83Å; S39-D41 PolarHBondContact OG-N 3.15Å; S39-D41 VanDerWaalsContact OG-N 3.13Å; S39-D41 PolarHBondContact OG-OD1 3.09Å; D41-L43 PolarHBondContact O-N 3.29Å; D41-L43 VanDerWaalsContact OD1-CB 3.24Å; D41-L43 WeakPolarHBondContact OD1-CB 3.26Å; D41-L43 PolarHBondContact OD1-N 3.23Å
42D98.7Very high96.7Very high54 Ų5431.7 Ų31.729%0.28915%0.152SC..SBendtrans68.40.9-176.5-60.9-36.5000115.7S39 L40 Q64 L65 G66S39-D42 PolarHBondContact O-N 3.05Å; L40-D42 PolarHBondContact O-N 3.27Å; L40-D42 VanDerWaalsContact O-N 3.12Å; D42-Q64 VanDerWaalsContact OD1-CA 3.31Å; D42-Q64 WeakPolarHBondContact OD1-CA 3.21Å; D42-L65 PolarHBondContact OD1-N 3.4Å; D42-G66 WeakPolarHBondContact OD1-CA 3.41Å; D42-G66 PolarHBondContact OD1-N 3.29Å
43L98.8Very high97.2Very high29 Ų2937.3 Ų37.315%0.15217%0.173CC..  trans-98.6145.7-174.6-57.4174000113S39 D41 K45 E61S39-L43 PolarHBondContact N-O 2.94Å; D41-L43 PolarHBondContact O-N 3.29Å; D41-L43 VanDerWaalsContact OD1-CB 3.24Å; D41-L43 WeakPolarHBondContact OD1-CB 3.26Å; D41-L43 PolarHBondContact OD1-N 3.23Å; L43-K45 HydrophobicContact CB-CG 4.48Å; L43-E61 HydrophobicContact CD2-CB 4.48Å; L43-E61 HydrophobicContact CD2-CG 3.66Å
44V98.9Very high97.3Very high0 Ų036 Ų360%017%0.166CC..EExtended strand (participates in β ladder)trans-104.4119.2157.7-179.40000107.8V36 T37 L60 V67 V70 W91V36-V44 HydrophobicContact CG1-CG1 3.51Å; T37-V44 CarbonylContact O-C 3.54Å; T37-V44 VanDerWaalsContact O-CA 3.26Å; T37-V44 WeakPolarHBondContact O-CA 3.41Å; V44-L60 HydrophobicContact CB-CB 4.12Å; V44-L60 HydrophobicContact CB-CD1 4.29Å; V44-L60 HydrophobicContact CG1-CD1 4.05Å; V44-L60 PolarHBondContact N-O 3.33Å; V44-L60 WeakPolarHBondContact O-CA 3.48Å; V44-L60 VanDerWaalsContact O-CB 3.26Å; V44-L60 WeakPolarHBondContact O-CB 3.48Å; V44-L60 PolarHBondContact O-N 3.33Å; V44-V67 HydrophobicContact CG2-CG1 4.07Å; V44-V67 HydrophobicContact CG2-CG2 3.93Å; V44-V70 HydrophobicContact CG1-CG1 4.31Å; V44-V70 HydrophobicContact CG2-CG1 4.35Å; V44-W91 HydrophobicContact CG2-CZ2 4.41Å
45K98.8Very high97.3Very high24 Ų2438.5 Ų38.510%0.10418%0.18CC..EExtended strand (participates in β ladder)trans-105.8137.9176.3-70-178.8-171.1177.50110.8A14 H15 V36 T37 L43 W47 L56 W58A14-K45 VanDerWaalsContact O-CD 3.24Å; A14-K45 WeakPolarHBondContact O-CD 3.45Å; A14-K45 WeakPolarHBondContact O-CE 3.37Å; A14-K45 PolarHBondContact O-NZ 3.05Å; H15-K45 VanDerWaalsContact CE1-CG 3.5Å; H15-K45 WeakPolarHBondContact CE1-CG 3.44Å; V36-K45 WeakPolarHBondContact CA-O 3.2Å; T37-K45 PolarHBondContact N-O 2.94Å; T37-K45 PolarHBondContact O-N 3.03Å; T37-K45 PolarHBondContact OG1-O 2.99Å; L43-K45 HydrophobicContact CB-CG 4.48Å; K45-W47 HydrophobicContact CB-CZ2 3.87Å; K45-W47 HydrophobicContact CD-CH2 4.29Å; K45-W47 HydrophobicContact CD-CZ2 3.68Å; K45-W47 HydrophobicContact CG-CZ2 4.4Å; K45-L56 HydrophobicContact CB-CD1 3.88Å; K45-L56 HydrophobicContact CD-CD1 4.13Å; K45-L56 HydrophobicContact CG-CD1 4.12Å; K45-W58 WeakPolarHBondContact CA-O 3.49Å
46V98.5Very high97.2Very high0 Ų042.7 Ų42.70%020%0.202CC..EExtended strand (participates in β ladder)trans-112.7122.6178.9-174.40000108.3T34 V36 Q57 W58 L60 L93T34-V46 HydrophobicContact CG2-CG1 3.5Å; V36-V46 HydrophobicContact CG2-CG1 4.36Å; V36-V46 HydrophobicContact CG2-CG2 4.3Å; V46-Q57 WeakPolarHBondContact O-CA 3.39Å; V46-Q57 WeakPolarHBondContact O-CB 3.33Å; V46-Q57 PolarHBondContact O-N 3.11Å; V46-W58 HydrophobicContact CB-CB 4.03Å; V46-W58 HydrophobicContact CB-CG 4.41Å; V46-W58 HydrophobicContact CG2-CB 4.15Å; V46-W58 PolarHBondContact N-O 2.82Å; V46-W58 PolarHBondContact O-N 3.38Å; V46-W58 VanDerWaalsContact O-N 3.13Å; V46-L60 HydrophobicContact CG2-CD1 3.61Å; V46-L60 HydrophobicContact CG2-CG 4.17Å; V46-L93 HydrophobicContact CG1-CD2 3.99Å; V46-L93 HydrophobicContact CG2-CD2 3.72Å
47W98.3Very high97.2Very high9 Ų945.7 Ų45.73%0.03422%0.216CC..EExtended strand (participates in β ladder)trans-118.5140-175.8-46.983.1000109.6Q11 A14 T34 V35 T37 K45 L54 D55 L56 I298Q11-W47 HydrophobicContact CG-CH2 4.01Å; Q11-W47 HydrophobicContact CG-CZ3 3.92Å; A14-W47 HydrophobicContact CB-CH2 4.03Å; A14-W47 HydrophobicContact CB-CZ2 3.9Å; A14-W47 WeakPolarHBondContact O-CZ2 3.47Å; T34-W47 CarbonylContact C-O 3.56Å; T34-W47 WeakPolarHBondContact CA-O 3.46Å; V35-W47 HydrophobicContact CB-CB 4.26Å; V35-W47 PolarHBondContact N-O 3.21Å; V35-W47 PolarHBondContact O-N 3.05Å; T37-W47 PolarHBondContact OG1-NE1 3.37Å; K45-W47 HydrophobicContact CB-CZ2 3.87Å; K45-W47 HydrophobicContact CD-CH2 4.29Å; K45-W47 HydrophobicContact CD-CZ2 3.68Å; K45-W47 HydrophobicContact CG-CZ2 4.4Å; W47-L54 HydrophobicContact CB-CB 4.3Å; W47-L54 HydrophobicContact CB-CD2 3.9Å; W47-L54 HydrophobicContact CE3-CB 4.17Å; W47-D55 CarbonylContact C-O 3.59Å; W47-D55 WeakPolarHBondContact CA-O 3.49Å; W47-L56 HydrophobicContact CD2-CD1 3.97Å; W47-L56 HydrophobicContact CE3-CB 3.77Å; W47-L56 HydrophobicContact CE3-CD1 3.97Å; W47-L56 HydrophobicContact CE3-CG 4.47Å; W47-L56 HydrophobicContact CH2-CB 4.38Å; W47-L56 HydrophobicContact CH2-CD1 4.01Å; W47-L56 HydrophobicContact CZ2-CD1 4.01Å; W47-L56 HydrophobicContact CZ3-CB 3.67Å; W47-L56 HydrophobicContact CZ3-CD1 4Å; W47-L56 HydrophobicContact CZ3-CG 4.31Å; W47-I298 HydrophobicContact CD2-CD1 4.11Å; W47-I298 HydrophobicContact CG-CD1 4.42Å; W47-I298 HydrophobicContact CZ2-CD1 3.85Å
48K96.5Very high97.1Very high21 Ų2149.7 Ų49.79%0.09123%0.231CC..EExtended strand (participates in β ladder)trans-98.1124.5170-72-68.1-179.3-179.50109.3S32 T34 L54 D55 Q57S32-K48 PolarHBondContact OG-NZ 3.43Å; S32-K48 VanDerWaalsContact OG-NZ 3.16Å; T34-K48 PolarHBondContact OG1-NZ 3.19Å; K48-L54 WeakPolarHBondContact O-CA 3.32Å; K48-D55 PolarHBondContact N-O 3.14Å; K48-D55 PolarHBondContact O-N 2.72Å; K48-Q57 HydrophobicContact CG-CB 4.24Å; K48-Q57 HydrophobicContact CG-CG 4.46Å
49W95.8Very high97.1Very high14 Ų1452.2 Ų52.25%0.05325%0.249CC..EExtended strand (participates in β ladder)trans-88.1110.5170.7178.2-102.8000109.2F9 W24 E33 E52 R53 L54 K288 I300F9-W49 HydrophobicContact CB-CH2 3.75Å; F9-W49 HydrophobicContact CB-CZ3 3.73Å; F9-W49 HydrophobicContact CD1-CZ3 4.04Å; F9-W49 HydrophobicContact CG-CH2 4.42Å; F9-W49 AromaticContact CG-CZ3 3.96Å; F9-W49 HydrophobicContact CG-CZ3 3.96Å; W24-W49 HydrophobicContact CH2-CG 4.45Å; W24-W49 HydrophobicContact CZ2-CB 4.16Å; W24-W49 AromaticContact CZ2-CD1 3.87Å; W24-W49 HydrophobicContact CZ2-CD2 4.38Å; W24-W49 AromaticContact CZ2-CG 3.86Å; W24-W49 HydrophobicContact CZ2-CG 3.86Å; E33-W49 HydrophobicContact CB-CB 3.94Å; E33-W49 PolarHBondContact O-N 3.45Å; E33-W49 VanDerWaalsContact OE2-CD1 3.25Å; W49-E52 HydrophobicContact CH2-CB 4.36Å; W49-E52 VanDerWaalsContact CH2-O 3.3Å; W49-E52 WeakPolarHBondContact CH2-O 3.24Å; W49-E52 HydrophobicContact CZ2-CB 4.31Å; W49-E52 VanDerWaalsContact CZ3-C 3.5Å; W49-R53 WeakPolarHBondContact CA-O 3.42Å; W49-R53 VanDerWaalsContact CE3-O 3.27Å; W49-L54 HydrophobicContact CB-CD2 4.11Å; W49-L54 HydrophobicContact CE3-CD2 3.76Å; W49-L54 HydrophobicContact CE3-CG 3.88Å; W49-L54 HydrophobicContact CZ3-CG 4.3Å; W49-K288 HydrophobicContact CZ2-CD 4.05Å; W49-I300 HydrophobicContact CE3-CG1 4.05Å; W49-I300 HydrophobicContact CE3-CG2 4.47Å; W49-I300 HydrophobicContact CH2-CB 3.95Å; W49-I300 HydrophobicContact CH2-CG1 4.18Å; W49-I300 HydrophobicContact CH2-CG2 3.64Å; W49-I300 HydrophobicContact CZ2-CG2 3.83Å; W49-I300 HydrophobicContact CZ3-CB 3.98Å; W49-I300 HydrophobicContact CZ3-CG1 3.68Å; W49-I300 HydrophobicContact CZ3-CG2 3.99Å
50R92.4Very high97.1Very high115 Ų11552.5 Ų52.543%0.43425%0.25SS..EExtended strand (participates in β ladder)trans-149.5145.7179.4-62.4-175.1-176.8-174-0.2108.6E52 R53R50-E52 PolarHBondContact O-N 3.48Å; R50-E52 VanDerWaalsContact O-N 3.13Å; R50-R53 PolarHBondContact N-O 2.96Å; R50-R53 VanDerWaalsContact N-O 3.09Å; R50-R53 WeakPolarHBondContact O-CG 3.46Å; R50-R53 PolarHBondContact O-N 2.95Å; R50-R53 VanDerWaalsContact O-O 3.06Å
51D91.6Very high97.1Very high147 Ų14757.1 Ų57.179%0.78627%0.27SS*.THydrogen-bonded Turntrans49.642.1176.5-53.8-37.2000113.5R53D51-R53 VanDerWaalsContact C-N 3.26Å; D51-R53 PolarHBondContact O-N 2.85Å
52E92.9Very high97Very high129 Ų12957.6 Ų57.660%0.60328%0.282SS*.THydrogen-bonded Turntrans59.727.5179.4-57.3-175.2162.700115.4W49 R50W49-E52 HydrophobicContact CH2-CB 4.36Å; W49-E52 VanDerWaalsContact CH2-O 3.3Å; W49-E52 WeakPolarHBondContact CH2-O 3.24Å; W49-E52 HydrophobicContact CZ2-CB 4.31Å; W49-E52 VanDerWaalsContact CZ3-C 3.5Å; R50-E52 PolarHBondContact O-N 3.48Å; R50-E52 VanDerWaalsContact O-N 3.13Å
53R96.2Very high97Very high121 Ų12155.5 Ų55.546%0.45727%0.27SS..EExtended strand (participates in β ladder)trans-142160.1174.962.6176.4-162-173.69112.5F9 W49 R50 D51 D55F9-R53 HydrophobicContact CD2-CB 4.01Å; F9-R53 HydrophobicContact CE2-CB 3.67Å; F9-R53 HydrophobicContact CZ-CB 4.09Å; W49-R53 WeakPolarHBondContact CA-O 3.42Å; W49-R53 VanDerWaalsContact CE3-O 3.27Å; R50-R53 PolarHBondContact N-O 2.96Å; R50-R53 VanDerWaalsContact N-O 3.09Å; R50-R53 WeakPolarHBondContact O-CG 3.46Å; R50-R53 PolarHBondContact O-N 2.95Å; R50-R53 VanDerWaalsContact O-O 3.06Å; D51-R53 VanDerWaalsContact C-N 3.26Å; D51-R53 PolarHBondContact O-N 2.85Å; R53-D55 IonicContact CZ-OD1 3.32Å; R53-D55 IonicContact CZ-OD2 2.8Å; R53-D55 IonicContact NE-OD1 3.69Å; R53-D55 PolarHBondContact NE-OD1 2.86Å; R53-D55 VanDerWaalsContact NE-OD1 3.15Å; R53-D55 IonicContact NE-OD2 3.72Å; R53-D55 PolarHBondContact NE-OD2 3.23Å; R53-D55 VanDerWaalsContact NE-OD2 3.13Å; R53-D55 IonicContact NH2-OD1 3.95Å; R53-D55 PolarHBondContact NH2-OD1 2.83Å; R53-D55 IonicContact NH2-OD2 3.08Å; R53-D55 PolarHBondContact NH2-OD2 2.96Å
54L97.7Very high96.9Very high6 Ų660.3 Ų60.33%0.03129%0.292CS..EExtended strand (participates in β ladder)trans-92.8122.8168.5-66.1170.7000109.9F9 Q11 V35 W47 K48 W49 I298 I300F9-L54 HydrophobicContact CD1-CB 4.39Å; F9-L54 HydrophobicContact CD1-CD1 4.25Å; F9-L54 HydrophobicContact CD1-CG 4.12Å; F9-L54 HydrophobicContact CE1-CB 3.76Å; F9-L54 HydrophobicContact CE1-CD1 4.13Å; F9-L54 HydrophobicContact CE1-CG 3.97Å; F9-L54 HydrophobicContact CZ-CB 4.49Å; Q11-L54 HydrophobicContact CB-CD1 4.35Å; V35-L54 HydrophobicContact CB-CD2 4.26Å; V35-L54 HydrophobicContact CG2-CD2 4.03Å; W47-L54 HydrophobicContact CB-CB 4.3Å; W47-L54 HydrophobicContact CB-CD2 3.9Å; W47-L54 HydrophobicContact CE3-CB 4.17Å; K48-L54 WeakPolarHBondContact O-CA 3.32Å; W49-L54 HydrophobicContact CB-CD2 4.11Å; W49-L54 HydrophobicContact CE3-CD2 3.76Å; W49-L54 HydrophobicContact CE3-CG 3.88Å; W49-L54 HydrophobicContact CZ3-CG 4.3Å; L54-I298 HydrophobicContact CD1-CB 4.03Å; L54-I298 HydrophobicContact CD1-CD1 4.14Å; L54-I298 HydrophobicContact CD1-CG2 3.62Å; L54-I300 HydrophobicContact CD1-CD1 4.32Å; L54-I300 HydrophobicContact CD1-CG1 4.21Å; L54-I300 HydrophobicContact CG-CG1 4.41Å
55D96.8Very high96.8Very high61 Ų6166 Ų6633%0.32632%0.322SS..EExtended strand (participates in β ladder)trans-104.5119.2169.8-72.7-43.6000108.6W47 K48 R53 Q57W47-D55 CarbonylContact C-O 3.59Å; W47-D55 WeakPolarHBondContact CA-O 3.49Å; K48-D55 PolarHBondContact N-O 3.14Å; K48-D55 PolarHBondContact O-N 2.72Å; R53-D55 IonicContact CZ-OD1 3.32Å; R53-D55 IonicContact CZ-OD2 2.8Å; R53-D55 IonicContact NE-OD1 3.69Å; R53-D55 PolarHBondContact NE-OD1 2.86Å; R53-D55 VanDerWaalsContact NE-OD1 3.15Å; R53-D55 IonicContact NE-OD2 3.72Å; R53-D55 PolarHBondContact NE-OD2 3.23Å; R53-D55 VanDerWaalsContact NE-OD2 3.13Å; R53-D55 IonicContact NH2-OD1 3.95Å; R53-D55 PolarHBondContact NH2-OD1 2.83Å; R53-D55 IonicContact NH2-OD2 3.08Å; R53-D55 PolarHBondContact NH2-OD2 2.96Å; D55-Q57 PolarHBondContact O-N 2.64Å; D55-Q57 VanDerWaalsContact O-N 3.16Å
56L97.9Very high96.8Very high88 Ų8865 Ų6546%0.46132%0.318SS..EExtended strand (participates in β ladder)trans-63.3117175.8-179.263.6000109.4K45 W47 W58K45-L56 HydrophobicContact CB-CD1 3.88Å; K45-L56 HydrophobicContact CD-CD1 4.13Å; K45-L56 HydrophobicContact CG-CD1 4.12Å; W47-L56 HydrophobicContact CD2-CD1 3.97Å; W47-L56 HydrophobicContact CE3-CB 3.77Å; W47-L56 HydrophobicContact CE3-CD1 3.97Å; W47-L56 HydrophobicContact CE3-CG 4.47Å; W47-L56 HydrophobicContact CH2-CB 4.38Å; W47-L56 HydrophobicContact CH2-CD1 4.01Å; W47-L56 HydrophobicContact CZ2-CD1 4.01Å; W47-L56 HydrophobicContact CZ3-CB 3.67Å; W47-L56 HydrophobicContact CZ3-CD1 4Å; W47-L56 HydrophobicContact CZ3-CG 4.31Å; L56-W58 WeakPolarHBondContact CD1-O 3.34Å
57Q97Very high96.8Very high63 Ų6365 Ų6529%0.29432%0.318SS..EExtended strand (participates in β ladder)trans-94-49.7178.7-165.7-173.56.600111V46 K48 D55V46-Q57 WeakPolarHBondContact O-CA 3.39Å; V46-Q57 WeakPolarHBondContact O-CB 3.33Å; V46-Q57 PolarHBondContact O-N 3.11Å; K48-Q57 HydrophobicContact CG-CB 4.24Å; K48-Q57 HydrophobicContact CG-CG 4.46Å; D55-Q57 PolarHBondContact O-N 2.64Å; D55-Q57 VanDerWaalsContact O-N 3.16Å
58W98.3Very high96.8Very high85 Ų8565.2 Ų65.232%0.32232%0.32SS..EExtended strand (participates in β ladder)trans-138.4142.1-176.3-50.9120.6000111.7K45 V46 L56 L60 L93 E94K45-W58 WeakPolarHBondContact CA-O 3.49Å; V46-W58 HydrophobicContact CB-CB 4.03Å; V46-W58 HydrophobicContact CB-CG 4.41Å; V46-W58 HydrophobicContact CG2-CB 4.15Å; V46-W58 PolarHBondContact N-O 2.82Å; V46-W58 PolarHBondContact O-N 3.38Å; V46-W58 VanDerWaalsContact O-N 3.13Å; L56-W58 WeakPolarHBondContact CD1-O 3.34Å; W58-L60 HydrophobicContact CB-CD2 3.76Å; W58-L60 HydrophobicContact CB-CG 4.17Å; W58-L60 HydrophobicContact CG-CD2 4.44Å; W58-L93 PolarHBondContact NE1-O 2.87Å; W58-E94 WeakPolarHBondContact CZ2-O 3.23Å
59S98.5Very high96.9Very high53 Ų5364.7 Ų64.737%0.37132%0.319SS..EExtended strand (participates in β ladder)trans-110.8109.3161.7-167.60000107.2
60L98.6Very high97Very high6 Ų664.3 Ų64.33%0.03132%0.319CS..EExtended strand (participates in β ladder)trans-97.6113-172.3-52.4173.6000108.9V44 V46 W58 W91 G96V44-L60 HydrophobicContact CB-CB 4.12Å; V44-L60 HydrophobicContact CB-CD1 4.29Å; V44-L60 HydrophobicContact CG1-CD1 4.05Å; V44-L60 PolarHBondContact N-O 3.33Å; V44-L60 WeakPolarHBondContact O-CA 3.48Å; V44-L60 VanDerWaalsContact O-CB 3.26Å; V44-L60 WeakPolarHBondContact O-CB 3.48Å; V44-L60 PolarHBondContact O-N 3.33Å; V46-L60 HydrophobicContact CG2-CD1 3.61Å; V46-L60 HydrophobicContact CG2-CG 4.17Å; W58-L60 HydrophobicContact CB-CD2 3.76Å; W58-L60 HydrophobicContact CB-CG 4.17Å; W58-L60 HydrophobicContact CG-CD2 4.44Å; L60-W91 HydrophobicContact CB-CD2 4.12Å; L60-W91 HydrophobicContact CB-CE3 3.79Å; L60-W91 HydrophobicContact CB-CH2 4.08Å; L60-W91 HydrophobicContact CB-CZ2 4.39Å; L60-W91 HydrophobicContact CB-CZ3 3.77Å; L60-W91 HydrophobicContact CD1-CB 3.72Å; L60-W91 HydrophobicContact CD1-CD2 3.72Å; L60-W91 HydrophobicContact CD1-CE3 3.93Å; L60-W91 HydrophobicContact CD1-CG 3.64Å; L60-W91 HydrophobicContact CD2-CE3 4.24Å; L60-W91 HydrophobicContact CG-CD2 4.44Å; L60-W91 HydrophobicContact CG-CE3 4.21Å; L60-G96 WeakPolarHBondContact CD2-O 3.5Å
61E98.2Very high97.3Very high146 Ų14660.4 Ų60.468%0.68231%0.306SS*.  trans-98.9152.8-176-65.7174.7-162.900111.6L43 W91L43-E61 HydrophobicContact CD2-CB 4.48Å; L43-E61 HydrophobicContact CD2-CG 3.66Å; E61-W91 WeakPolarHBondContact O-CH2 3.35Å
62G97.1Very high97.6Very high39 Ų3954.1 Ų54.140%0.40227%0.273SS..  trans141.8-20.2165.900000114.8R89G62-R89 PolarHBondContact O-NH2 2.82Å
63H98.1Very high97.8Very high9 Ų948.4 Ų48.44%0.04225%0.247CC..  trans-68.4166.1170.3-83.5-66.5000111.8V67 S81 S83 D85 H87 R89 W91H63-V67 HydrophobicContact CB-CG2 4.06Å; H63-S81 PolarHBondContact CD2-OG 2.89Å; H63-S81 PolarHBondContact NE2-OG 3.43Å; H63-S83 VanDerWaalsContact CE1-CB 3.44Å; H63-S83 WeakPolarHBondContact CE1-CB 3.18Å; H63-S83 WeakPolarHBondContact ND1-CB 3.2Å; H63-D85 WeakPolarHBondContact CA-OD2 3.18Å; H63-D85 IonicContact CE1-OD1 3.15Å; H63-D85 IonicContact CG-OD2 3.52Å; H63-D85 IonicContact ND1-OD1 3.27Å; H63-D85 PolarHBondContact ND1-OD1 3.42Å; H63-D85 IonicContact ND1-OD2 2.87Å; H63-D85 PolarHBondContact ND1-OD2 2.87Å; H63-D85 VanDerWaalsContact ND1-OD2 3.09Å; H63-H87 PolarHBondContact CE1-O 3.22Å; H63-R89 PolarHBondContact CE1-NH1 3.2Å; H63-R89 PolarHBondContact ND1-NH1 2.56Å; H63-W91 AromaticContact CD2-CZ2 3.98Å
64Q97.3Very high97.7Very high130 Ų13048.8 Ų48.861%0.60725%0.253SS*.  trans-141.6155.2171.9-62.4-179.5-4.800109.1D42 G66 S83 D85D42-Q64 VanDerWaalsContact OD1-CA 3.31Å; D42-Q64 WeakPolarHBondContact OD1-CA 3.21Å; Q64-G66 VanDerWaalsContact C-N 3.29Å; Q64-G66 PolarHBondContact O-N 3.3Å; Q64-S83 PolarHBondContact O-OG 3.04Å; Q64-D85 HydrophobicContact CB-CB 4.09Å; Q64-D85 PolarHBondContact N-OD2 3.16Å; Q64-D85 VanDerWaalsContact O-CB 3.29Å; Q64-D85 WeakPolarHBondContact O-CB 3.27Å; Q64-D85 PolarHBondContact O-N 2.79Å
65L97Very high97.5Very high121 Ų12152.7 Ų52.763%0.63428%0.278SS*.SBendtrans65.127.2177.4-48.5172.9000114.4D42 L84D42-L65 PolarHBondContact OD1-N 3.4Å; L65-L84 HydrophobicContact CB-CB 3.83Å; L65-L84 WeakPolarHBondContact O-CB 3.42Å; L65-L84 WeakPolarHBondContact O-CD1 3.33Å; L65-L84 WeakPolarHBondContact O-CG 3.29Å
66G97.6Very high97.3Very high1 Ų153.7 Ų53.71%0.0128%0.283CS..  trans84.2144.6173.800000114D42 Q64 S83 L84D42-G66 WeakPolarHBondContact OD1-CA 3.41Å; D42-G66 PolarHBondContact OD1-N 3.29Å; Q64-G66 VanDerWaalsContact C-N 3.29Å; Q64-G66 PolarHBondContact O-N 3.3Å; G66-S83 VanDerWaalsContact O-CA 3.29Å; G66-S83 WeakPolarHBondContact O-CA 3.23Å; G66-S83 WeakPolarHBondContact O-CB 3.38Å; G66-S83 PolarHBondContact O-OG 3.29Å; G66-L84 PolarHBondContact O-N 3.5Å
67V98.6Very high97.1Very high0 Ų051.9 Ų51.90%028%0.276CS..EExtended strand (participates in β ladder)trans-88125171.2-179.30000108.9S39 V44 H63 V70 S82S39-V67 PolarHBondContact O-N 3.13Å; V44-V67 HydrophobicContact CG2-CG1 4.07Å; V44-V67 HydrophobicContact CG2-CG2 3.93Å; H63-V67 HydrophobicContact CB-CG2 4.06Å; V67-V70 HydrophobicContact CG1-CG1 3.86Å; V67-S82 WeakPolarHBondContact CG1-O 3.46Å
68V98.2Very high97.1Very high14 Ų1449.6 Ų49.69%0.08527%0.266CS..EExtended strand (participates in β ladder)trans-98.4-39-173.7-174.60000111.9W20 S82 L84 W110W20-V68 HydrophobicContact CE3-CG1 4.15Å; W20-V68 HydrophobicContact CE3-CG2 4.44Å; W20-V68 HydrophobicContact CZ3-CG1 4.34Å; W20-V68 HydrophobicContact CZ3-CG2 4.38Å; V68-S82 PolarHBondContact N-O 2.63Å; V68-L84 HydrophobicContact CG2-CD2 3.71Å; V68-L84 HydrophobicContact CG2-CG 3.78Å; V68-W110 HydrophobicContact CG1-CD2 3.91Å; V68-W110 HydrophobicContact CG1-CE3 4.1Å; V68-W110 HydrophobicContact CG1-CG 4.4Å; V68-W110 HydrophobicContact CG1-CH2 4.37Å; V68-W110 HydrophobicContact CG1-CZ2 4.16Å; V68-W110 HydrophobicContact CG1-CZ3 4.35Å; V68-W110 WeakPolarHBondContact CG1-O 3.16Å
69S98.7Very high97.1Very high10 Ų1045.5 Ų45.57%0.0725%0.25CS..EExtended strand (participates in β ladder)trans-140.1142-177.9-166.80000110.4S81 S82 L112S69-S81 CarbonylContact O-C 3.51Å; S69-S81 VanDerWaalsContact O-CA 3.23Å; S69-S81 WeakPolarHBondContact O-CA 3.23Å; S69-S82 WeakPolarHBondContact CB-OG 3.23Å; S69-S82 PolarHBondContact N-O 2.72Å; S69-S82 PolarHBondContact O-N 2.75Å; S69-L112 PolarHBondContact OG-N 3.03Å
70V98.9Very high97.1Very high7 Ų743 Ų434%0.04223%0.233CC..EExtended strand (participates in β ladder)trans-127.8150.7166.5-59.30000110S21 A23 V36 V44 V67 A80S21-V70 PolarHBondContact OG-N 2.68Å; A23-V70 HydrophobicContact CB-CG2 4.26Å; V36-V70 HydrophobicContact CG1-CB 4.06Å; V36-V70 HydrophobicContact CG1-CG1 4.27Å; V36-V70 HydrophobicContact CG1-CG2 4.16Å; V44-V70 HydrophobicContact CG1-CG1 4.31Å; V44-V70 HydrophobicContact CG2-CG1 4.35Å; V67-V70 HydrophobicContact CG1-CG1 3.86Å; V70-A80 CarbonylContact C-O 3.54Å; V70-A80 VanDerWaalsContact CA-O 3.26Å; V70-A80 WeakPolarHBondContact CA-O 3.3Å
71D98.6Very high97.1Very high33 Ų3342.7 Ų42.718%0.17623%0.231CC..EExtended strand (participates in β ladder)trans-149.4158.1169.7-165.219.5000110.8A79 A80 A113 F114D71-A79 CarbonylContact O-C 3.57Å; D71-A79 VanDerWaalsContact O-CA 3.24Å; D71-A79 WeakPolarHBondContact O-CA 3.18Å; D71-A79 WeakPolarHBondContact O-CB 3.32Å; D71-A80 PolarHBondContact N-O 3.01Å; D71-A80 PolarHBondContact O-N 3.33Å; D71-A113 WeakPolarHBondContact OD2-CA 3.36Å; D71-F114 HydrophobicContact CB-CD2 4.05Å; D71-F114 HydrophobicContact CB-CE2 4.48Å; D71-F114 PolarHBondContact OD2-N 3.01Å
72I97.9Very high97.1Very high15 Ų1535.8 Ų35.88%0.07720%0.199CC..EExtended strand (participates in β ladder)trans-115.7135.4-178.7-62.6166.9000109.2A23 V36 A79 L93A23-I72 HydrophobicContact CB-CD1 3.78Å; A23-I72 HydrophobicContact CB-CG1 3.77Å; V36-I72 HydrophobicContact CB-CD1 4.09Å; V36-I72 HydrophobicContact CB-CG1 4.23Å; V36-I72 HydrophobicContact CG2-CD1 3.65Å; V36-I72 HydrophobicContact CG2-CG1 3.82Å; I72-A79 HydrophobicContact CG1-CB 4.3Å; I72-L93 HydrophobicContact CG2-CD1 4.14Å
73S97.1Very high97.2Very high9 Ų934.2 Ų34.26%0.06318%0.181CC..  trans-62.3138.9174.41690000111.7T75 L76 I78 S118S73-T75 VanDerWaalsContact C-N 3.31Å; S73-T75 PolarHBondContact O-N 2.7Å; S73-T75 PolarHBondContact OG-N 3.07Å; S73-L76 WeakPolarHBondContact CB-O 3.23Å; S73-L76 WeakPolarHBondContact OG-CB 3.27Å; S73-L76 PolarHBondContact OG-N 2.9Å; S73-I78 PolarHBondContact N-O 2.98Å; S73-S118 WeakPolarHBondContact OG-CB 3.35Å; S73-S118 PolarHBondContact OG-OG 2.86Å
74H94Very high97.1Very high128 Ų12837.1 Ų37.159%0.59320%0.197SC*.SBendtrans-74.7-19.3176.8-59-62000113.8S118H74-S118 PolarHBondContact N-OG 3.18Å
75T92.6Very high97.1Very high89 Ų8932 Ų3255%0.54617%0.174SC..SBendtrans-125.2-22.4-171.562.90000114S73 D117 S118S73-T75 VanDerWaalsContact C-N 3.31Å; S73-T75 PolarHBondContact O-N 2.7Å; S73-T75 PolarHBondContact OG-N 3.07Å; T75-D117 PolarHBondContact OG1-O 3.3Å; T75-S118 PolarHBondContact N-OG 3.03Å; T75-S118 WeakPolarHBondContact OG1-CB 3.45Å; T75-S118 PolarHBondContact OG1-OG 3Å
76L92.9Very high97.2Very high82 Ų8227 Ų2743%0.42915%0.15SC..SBendtrans-116.5151.5-176.4-56.3176000110.4S73 I78S73-L76 WeakPolarHBondContact CB-O 3.23Å; S73-L76 WeakPolarHBondContact OG-CB 3.27Å; S73-L76 PolarHBondContact OG-N 2.9Å; L76-I78 HydrophobicContact CB-CD1 4.22Å; L76-I78 HydrophobicContact CB-CG1 3.98Å; L76-I78 HydrophobicContact CB-CG2 4.33Å; L76-I78 HydrophobicContact CD1-CD1 3.99Å; L76-I78 PolarHBondContact O-N 3.21Å
77P94.1Very high97.2Very high49 Ų4929.6 Ų29.632%0.31816%0.162SC..SBendtrans-78.751.7176.935.3-36.8000111.6L93 E94P77-L93 WeakPolarHBondContact O-CB 3.24Å; P77-L93 PolarHBondContact O-N 2.94Å; P77-E94 HydrophobicContact CB-CG 3.94Å; P77-E94 HydrophobicContact CG-CG 4.37Å
78I96.7Very high97.2Very high15 Ų1529.6 Ų29.68%0.07716%0.162CC..EExtended strand (participates in β ladder)trans-128.1153.8-177.172.8178.8000111.6S73 L76 W91 I99 F114 V135S73-I78 PolarHBondContact N-O 2.98Å; L76-I78 HydrophobicContact CB-CD1 4.22Å; L76-I78 HydrophobicContact CB-CG1 3.98Å; L76-I78 HydrophobicContact CB-CG2 4.33Å; L76-I78 HydrophobicContact CD1-CD1 3.99Å; L76-I78 PolarHBondContact O-N 3.21Å; I78-W91 CarbonylContact C-O 3.54Å; I78-W91 WeakPolarHBondContact CA-O 3.49Å; I78-W91 VanDerWaalsContact CB-O 3.24Å; I78-W91 WeakPolarHBondContact CB-O 3.46Å; I78-I99 HydrophobicContact CB-CD1 4.22Å; I78-I99 HydrophobicContact CG2-CD1 3.44Å; I78-I99 VanDerWaalsContact CG2-CD1 3.44Å; I78-F114 HydrophobicContact CD1-CE1 4.13Å; I78-F114 HydrophobicContact CD1-CZ 4.12Å; I78-F114 HydrophobicContact CG1-CE1 4.48Å; I78-F114 HydrophobicContact CG1-CZ 4.11Å; I78-V135 HydrophobicContact CD1-CG1 3.71Å
79A98.4Very high97.2Very high0 Ų030.1 Ų30.10%016%0.162CC..EExtended strand (participates in β ladder)trans-120.8157.9166.500000110.6V36 D71 I72 L90 W91 L93V36-A79 HydrophobicContact CG1-CB 4.39Å; V36-A79 HydrophobicContact CG2-CB 4.29Å; D71-A79 CarbonylContact O-C 3.57Å; D71-A79 VanDerWaalsContact O-CA 3.24Å; D71-A79 WeakPolarHBondContact O-CA 3.18Å; D71-A79 WeakPolarHBondContact O-CB 3.32Å; I72-A79 HydrophobicContact CG1-CB 4.3Å; A79-L90 CarbonylContact O-C 3.55Å; A79-L90 WeakPolarHBondContact O-CA 3.4Å; A79-W91 PolarHBondContact N-O 2.77Å; A79-W91 PolarHBondContact O-N 2.71Å; A79-L93 HydrophobicContact CB-CD1 4.21Å; A79-L93 HydrophobicContact CB-CD2 3.77Å; A79-L93 HydrophobicContact CB-CG 4.21Å
80A98.8Very high97.2Very high0 Ų029.8 Ų29.80%016%0.16CC..EExtended strand (participates in β ladder)trans-115.3146.3168.900000109.5V70 D71 R89 L90 L112 F114 L121V70-A80 CarbonylContact C-O 3.54Å; V70-A80 VanDerWaalsContact CA-O 3.26Å; V70-A80 WeakPolarHBondContact CA-O 3.3Å; D71-A80 PolarHBondContact N-O 3.01Å; D71-A80 PolarHBondContact O-N 3.33Å; A80-R89 CarbonylContact C-O 3.6Å; A80-R89 VanDerWaalsContact CA-O 3.27Å; A80-R89 WeakPolarHBondContact CA-O 3.45Å; A80-L90 HydrophobicContact CB-CD2 3.67Å; A80-L112 HydrophobicContact CB-CD1 4.05Å; A80-F114 HydrophobicContact CB-CE2 3.58Å; A80-F114 HydrophobicContact CB-CZ 3.65Å; A80-L121 HydrophobicContact CB-CD1 3.87Å; A80-L121 HydrophobicContact CB-CD2 3.86Å
81S98.9Very high97.2Very high0 Ų029.6 Ų29.60%016%0.158CC..EExtended strand (participates in β ladder)trans-135.9148.916961.40000111.2H63 S69 I88 R89 W91H63-S81 PolarHBondContact CD2-OG 2.89Å; H63-S81 PolarHBondContact NE2-OG 3.43Å; S69-S81 CarbonylContact O-C 3.51Å; S69-S81 VanDerWaalsContact O-CA 3.23Å; S69-S81 WeakPolarHBondContact O-CA 3.23Å; S81-I88 CarbonylContact O-C 3.57Å; S81-I88 VanDerWaalsContact O-CA 3.25Å; S81-I88 WeakPolarHBondContact O-CA 3.37Å; S81-R89 PolarHBondContact N-O 3.01Å; S81-R89 PolarHBondContact O-N 2.95Å; S81-W91 PolarHBondContact OG-NE1 2.7Å
82S98.6Very high97.1Very high0 Ų029.6 Ų29.60%016%0.158CC..EExtended strand (participates in β ladder)trans-127.2156.2174.167.70000110.7V67 V68 S69 A109V67-S82 WeakPolarHBondContact CG1-O 3.46Å; V68-S82 PolarHBondContact N-O 2.63Å; S69-S82 WeakPolarHBondContact CB-OG 3.23Å; S69-S82 PolarHBondContact N-O 2.72Å; S69-S82 PolarHBondContact O-N 2.75Å; S82-A109 WeakPolarHBondContact CB-O 3.31Å; S82-A109 PolarHBondContact OG-O 3.32Å
83S98.3Very high97Very high6 Ų629.3 Ų29.34%0.04216%0.157CC..EExtended strand (participates in β ladder)trans-150.9164.4-169.5169.50000111.1H63 Q64 G66 D85 A86 H87H63-S83 VanDerWaalsContact CE1-CB 3.44Å; H63-S83 WeakPolarHBondContact CE1-CB 3.18Å; H63-S83 WeakPolarHBondContact ND1-CB 3.2Å; Q64-S83 PolarHBondContact O-OG 3.04Å; G66-S83 VanDerWaalsContact O-CA 3.29Å; G66-S83 WeakPolarHBondContact O-CA 3.23Å; G66-S83 WeakPolarHBondContact O-CB 3.38Å; G66-S83 PolarHBondContact O-OG 3.29Å; S83-D85 VanDerWaalsContact CB-OD1 3.3Å; S83-D85 WeakPolarHBondContact CB-OD1 3.04Å; S83-D85 PolarHBondContact O-N 3.13Å; S83-D85 PolarHBondContact OG-N 2.79Å; S83-D85 PolarHBondContact OG-OD1 2.94Å; S83-A86 PolarHBondContact O-N 3Å; S83-H87 PolarHBondContact N-O 2.89Å
84L96.8Very high96.8Very high70 Ų7033.5 Ų33.537%0.36618%0.175SC..THydrogen-bonded Turntrans-70.4-7.6173.9-54-178.8000112.8L65 G66 V68 A86 W110L65-L84 HydrophobicContact CB-CB 3.83Å; L65-L84 WeakPolarHBondContact O-CB 3.42Å; L65-L84 WeakPolarHBondContact O-CD1 3.33Å; L65-L84 WeakPolarHBondContact O-CG 3.29Å; G66-L84 PolarHBondContact O-N 3.5Å; V68-L84 HydrophobicContact CG2-CD2 3.71Å; V68-L84 HydrophobicContact CG2-CG 3.78Å; L84-A86 PolarHBondContact O-N 2.79Å; L84-A86 VanDerWaalsContact O-N 3.14Å; L84-W110 HydrophobicContact CD2-CE3 4.17Å; L84-W110 HydrophobicContact CD2-CZ3 3.85Å
85D97.5Very high96.9Very high23 Ų2331.7 Ų31.712%0.12317%0.17CC..THydrogen-bonded Turntrans-70.17.6167.1723.2000115.1H63 Q64 S83 H87 R89H63-D85 WeakPolarHBondContact CA-OD2 3.18Å; H63-D85 IonicContact CE1-OD1 3.15Å; H63-D85 IonicContact CG-OD2 3.52Å; H63-D85 IonicContact ND1-OD1 3.27Å; H63-D85 PolarHBondContact ND1-OD1 3.42Å; H63-D85 IonicContact ND1-OD2 2.87Å; H63-D85 PolarHBondContact ND1-OD2 2.87Å; H63-D85 VanDerWaalsContact ND1-OD2 3.09Å; Q64-D85 HydrophobicContact CB-CB 4.09Å; Q64-D85 PolarHBondContact N-OD2 3.16Å; Q64-D85 VanDerWaalsContact O-CB 3.29Å; Q64-D85 WeakPolarHBondContact O-CB 3.27Å; Q64-D85 PolarHBondContact O-N 2.79Å; S83-D85 VanDerWaalsContact CB-OD1 3.3Å; S83-D85 WeakPolarHBondContact CB-OD1 3.04Å; S83-D85 PolarHBondContact O-N 3.13Å; S83-D85 PolarHBondContact OG-N 2.79Å; S83-D85 PolarHBondContact OG-OD1 2.94Å; D85-H87 PolarHBondContact O-N 3.28Å; D85-H87 PolarHBondContact O-ND1 3.02Å; D85-H87 WeakPolarHBondContact OD1-CB 3.48Å; D85-H87 PolarHBondContact OD1-N 3.13Å; D85-H87 IonicContact OD1-ND1 3.43Å; D85-R89 IonicContact OD1-NH1 3.88Å; D85-R89 IonicContact OD2-CZ 2.84Å; D85-R89 IonicContact OD2-NH1 3.29Å; D85-R89 PolarHBondContact OD2-NH1 3.24Å; D85-R89 IonicContact OD2-NH2 3.57Å; D85-R89 PolarHBondContact OD2-NH2 2.83Å
86A97.3Very high97.1Very high16 Ų1628.4 Ų28.413%0.13215%0.154CC..SBendtrans69.16.7-178.800000115.7S83 L84 A104 G105S83-A86 PolarHBondContact O-N 3Å; L84-A86 PolarHBondContact O-N 2.79Å; L84-A86 VanDerWaalsContact O-N 3.14Å; A86-A104 PolarHBondContact O-N 2.9Å; A86-G105 WeakPolarHBondContact CB-O 3.4Å; A86-G105 PolarHBondContact O-N 2.89Å
87H98.1Very high97.3Very high56 Ų5631.2 Ų31.226%0.25916%0.163SC..EExtended strand (participates in β ladder)trans-107148.4-178.6-67.176000112.6H63 S83 D85 S101 I102H63-H87 PolarHBondContact CE1-O 3.22Å; S83-H87 PolarHBondContact N-O 2.89Å; D85-H87 PolarHBondContact O-N 3.28Å; D85-H87 PolarHBondContact O-ND1 3.02Å; D85-H87 WeakPolarHBondContact OD1-CB 3.48Å; D85-H87 PolarHBondContact OD1-N 3.13Å; D85-H87 IonicContact OD1-ND1 3.43Å; H87-S101 PolarHBondContact CD2-OG 2.86Å; H87-I102 CarbonylContact C-O 3.58Å; H87-I102 VanDerWaalsContact CA-O 3.3Å; H87-I102 WeakPolarHBondContact CA-O 3.47Å
88I98.6Very high97.5Very high0 Ų033.1 Ų33.10%017%0.167CC..EExtended strand (participates in β ladder)trans-103.4129.6160.1-55.1162.8000107.2S81 S101 I102 A104 A109 L112 L121 T123 F133S81-I88 CarbonylContact O-C 3.57Å; S81-I88 VanDerWaalsContact O-CA 3.25Å; S81-I88 WeakPolarHBondContact O-CA 3.37Å; I88-S101 CarbonylContact O-C 3.57Å; I88-S101 WeakPolarHBondContact O-CA 3.44Å; I88-I102 HydrophobicContact CB-CB 4.26Å; I88-I102 PolarHBondContact N-O 2.87Å; I88-I102 PolarHBondContact O-N 3.12Å; I88-A104 HydrophobicContact CD1-CB 3.89Å; I88-A104 HydrophobicContact CG1-CB 4Å; I88-A109 HydrophobicContact CD1-CB 4.01Å; I88-A109 HydrophobicContact CG1-CB 3.65Å; I88-L112 HydrophobicContact CD1-CD2 4.24Å; I88-L112 HydrophobicContact CG1-CD2 4.18Å; I88-L112 HydrophobicContact CG2-CD1 4.48Å; I88-L112 HydrophobicContact CG2-CD2 4.04Å; I88-L121 HydrophobicContact CG2-CD2 3.57Å; I88-T123 HydrophobicContact CD1-CG2 3.66Å; I88-T123 HydrophobicContact CG1-CG2 4.4Å; I88-F133 HydrophobicContact CD1-CD2 3.96Å; I88-F133 HydrophobicContact CD1-CE2 3.84Å; I88-F133 HydrophobicContact CD1-CG 4.41Å; I88-F133 HydrophobicContact CD1-CZ 4.2Å
89R98.7Very high97.5Very high24 Ų2436.7 Ų36.79%0.09119%0.186CC..EExtended strand (participates in β ladder)trans-111.7136.7173.8-70.5178.5172.570.8-2.7110.4G62 H63 A80 S81 D85 W91 Q98 K100G62-R89 PolarHBondContact O-NH2 2.82Å; H63-R89 PolarHBondContact CE1-NH1 3.2Å; H63-R89 PolarHBondContact ND1-NH1 2.56Å; A80-R89 CarbonylContact C-O 3.6Å; A80-R89 VanDerWaalsContact CA-O 3.27Å; A80-R89 WeakPolarHBondContact CA-O 3.45Å; S81-R89 PolarHBondContact N-O 3.01Å; S81-R89 PolarHBondContact O-N 2.95Å; D85-R89 IonicContact OD1-NH1 3.88Å; D85-R89 IonicContact OD2-CZ 2.84Å; D85-R89 IonicContact OD2-NH1 3.29Å; D85-R89 PolarHBondContact OD2-NH1 3.24Å; D85-R89 IonicContact OD2-NH2 3.57Å; D85-R89 PolarHBondContact OD2-NH2 2.83Å; R89-W91 HydrophobicContact CB-CD2 4.4Å; R89-W91 HydrophobicContact CB-CH2 4.21Å; R89-W91 HydrophobicContact CB-CZ2 3.44Å; R89-W91 VanDerWaalsContact CB-CZ2 3.44Å; R89-W91 HydrophobicContact CG-CH2 4.47Å; R89-W91 HydrophobicContact CG-CZ2 4.03Å; R89-Q98 HydrophobicContact CB-CG 4.49Å; R89-K100 WeakPolarHBondContact CA-O 3.39Å
90L98.7Very high97.5Very high3 Ų339.7 Ų39.72%0.01620%0.199CC..EExtended strand (participates in β ladder)trans-103.3132.1170.7-62-177.6000108.8A79 A80 I99 K100 F114 L121 V135A79-L90 CarbonylContact O-C 3.55Å; A79-L90 WeakPolarHBondContact O-CA 3.4Å; A80-L90 HydrophobicContact CB-CD2 3.67Å; L90-I99 HydrophobicContact CB-CB 4.31Å; L90-I99 PolarHBondContact O-N 3.45Å; L90-K100 HydrophobicContact CB-CB 4.28Å; L90-K100 HydrophobicContact CD1-CB 4.31Å; L90-K100 PolarHBondContact N-O 3.47Å; L90-K100 PolarHBondContact O-N 3.48Å; L90-F114 HydrophobicContact CD2-CZ 4.19Å; L90-L121 HydrophobicContact CD2-CD2 4.29Å; L90-V135 HydrophobicContact CD1-CG1 4.06Å
91W98.6Very high97.4Very high4 Ų442 Ų422%0.01522%0.215CC..EExtended strand (participates in β ladder)trans-121138.2-173.2-50.499.4000111.1V44 L60 E61 H63 I78 A79 S81 R89 K97 Q98V44-W91 HydrophobicContact CG2-CZ2 4.41Å; L60-W91 HydrophobicContact CB-CD2 4.12Å; L60-W91 HydrophobicContact CB-CE3 3.79Å; L60-W91 HydrophobicContact CB-CH2 4.08Å; L60-W91 HydrophobicContact CB-CZ2 4.39Å; L60-W91 HydrophobicContact CB-CZ3 3.77Å; L60-W91 HydrophobicContact CD1-CB 3.72Å; L60-W91 HydrophobicContact CD1-CD2 3.72Å; L60-W91 HydrophobicContact CD1-CE3 3.93Å; L60-W91 HydrophobicContact CD1-CG 3.64Å; L60-W91 HydrophobicContact CD2-CE3 4.24Å; L60-W91 HydrophobicContact CG-CD2 4.44Å; L60-W91 HydrophobicContact CG-CE3 4.21Å; E61-W91 WeakPolarHBondContact O-CH2 3.35Å; H63-W91 AromaticContact CD2-CZ2 3.98Å; I78-W91 CarbonylContact C-O 3.54Å; I78-W91 WeakPolarHBondContact CA-O 3.49Å; I78-W91 VanDerWaalsContact CB-O 3.24Å; I78-W91 WeakPolarHBondContact CB-O 3.46Å; A79-W91 PolarHBondContact N-O 2.77Å; A79-W91 PolarHBondContact O-N 2.71Å; S81-W91 PolarHBondContact OG-NE1 2.7Å; R89-W91 HydrophobicContact CB-CD2 4.4Å; R89-W91 HydrophobicContact CB-CH2 4.21Å; R89-W91 HydrophobicContact CB-CZ2 3.44Å; R89-W91 VanDerWaalsContact CB-CZ2 3.44Å; R89-W91 HydrophobicContact CG-CH2 4.47Å; R89-W91 HydrophobicContact CG-CZ2 4.03Å; W91-K97 WeakPolarHBondContact CA-O 3.25Å; W91-Q98 HydrophobicContact CE3-CB 3.82Å; W91-Q98 HydrophobicContact CE3-CG 4.16Å; W91-Q98 HydrophobicContact CH2-CG 4.45Å; W91-Q98 HydrophobicContact CZ3-CB 3.64Å; W91-Q98 HydrophobicContact CZ3-CG 3.99Å
92D96.9Very high97.4Very high33 Ų3342.5 Ų42.518%0.17622%0.218CC..EExtended strand (participates in β ladder)trans-83.3114.2168.5-177-29.4000108.9E94 N95 G96 K97 I99D92-E94 VanDerWaalsContact C-N 3.32Å; D92-E94 WeakPolarHBondContact OD1-CA 3.17Å; D92-E94 WeakPolarHBondContact OD1-CB 3.43Å; D92-E94 PolarHBondContact OD1-N 2.91Å; D92-N95 HydrophobicContact CB-CB 4.49Å; D92-N95 PolarHBondContact OD1-N 3.07Å; D92-N95 PolarHBondContact OD1-ND2 3.41Å; D92-N95 PolarHBondContact OD2-ND2 3.46Å; D92-G96 WeakPolarHBondContact O-CA 3.5Å; D92-G96 PolarHBondContact O-N 3.5Å; D92-K97 PolarHBondContact N-O 3.07Å; D92-K97 PolarHBondContact O-N 2.97Å; D92-I99 HydrophobicContact CB-CD1 3.89Å; D92-I99 HydrophobicContact CB-CG1 3.81Å
93L95.8Very high97.3Very high9 Ų948 Ų485%0.04725%0.247CC..THydrogen-bonded Turntrans-77.6-18-178.2-61.5179.2000113V36 V46 W58 I72 P77 A79V36-L93 HydrophobicContact CG2-CD2 4.07Å; V46-L93 HydrophobicContact CG1-CD2 3.99Å; V46-L93 HydrophobicContact CG2-CD2 3.72Å; W58-L93 PolarHBondContact NE1-O 2.87Å; I72-L93 HydrophobicContact CG2-CD1 4.14Å; P77-L93 WeakPolarHBondContact O-CB 3.24Å; P77-L93 PolarHBondContact O-N 2.94Å; A79-L93 HydrophobicContact CB-CD1 4.21Å; A79-L93 HydrophobicContact CB-CD2 3.77Å; A79-L93 HydrophobicContact CB-CG 4.21Å
94E93.4Very high97.1Very high97 Ų9748.2 Ų48.245%0.45325%0.249SC..THydrogen-bonded Turntrans-80.7-42176.4-69.6175.1176.500110.8W58 P77 D92W58-E94 WeakPolarHBondContact CZ2-O 3.23Å; P77-E94 HydrophobicContact CB-CG 3.94Å; P77-E94 HydrophobicContact CG-CG 4.37Å; D92-E94 VanDerWaalsContact C-N 3.32Å; D92-E94 WeakPolarHBondContact OD1-CA 3.17Å; D92-E94 WeakPolarHBondContact OD1-CB 3.43Å; D92-E94 PolarHBondContact OD1-N 2.91Å
95N95.4Very high97Very high89 Ų8945.5 Ų45.548%0.47624%0.238SC..THydrogen-bonded Turntrans-105.1-7.7-172.6-62.8-69.9000114.8D92 K97D92-N95 HydrophobicContact CB-CB 4.49Å; D92-N95 PolarHBondContact OD1-N 3.07Å; D92-N95 PolarHBondContact OD1-ND2 3.41Å; D92-N95 PolarHBondContact OD2-ND2 3.46Å; N95-K97 HydrophobicContact CB-CD 4.49Å; N95-K97 PolarHBondContact O-N 3.41Å
96G96.2Very high96.7Very high21 Ų2149 Ų4922%0.21626%0.262CS..THydrogen-bonded Turntrans66.135.2179.700000113.2L60 D92L60-G96 WeakPolarHBondContact CD2-O 3.5Å; D92-G96 WeakPolarHBondContact O-CA 3.5Å; D92-G96 PolarHBondContact O-N 3.5Å
97K97.5Very high96.3Very high141 Ų14150.8 Ų50.861%0.61327%0.271SS*.EExtended strand (participates in β ladder)trans-122.8146.2-174.6-70.8180-176.6175.90111.9W91 D92 N95 I99W91-K97 WeakPolarHBondContact CA-O 3.25Å; D92-K97 PolarHBondContact N-O 3.07Å; D92-K97 PolarHBondContact O-N 2.97Å; N95-K97 HydrophobicContact CB-CD 4.49Å; N95-K97 PolarHBondContact O-N 3.41Å; K97-I99 PolarHBondContact O-N 3.25Å
98Q98.2Very high96.1Very high88 Ų8849.5 Ų49.541%0.41127%0.266SS..EExtended strand (participates in β ladder)trans-67.7123.2166.8-164.9-170.8-87.400109.6R89 W91R89-Q98 HydrophobicContact CB-CG 4.49Å; W91-Q98 HydrophobicContact CE3-CB 3.82Å; W91-Q98 HydrophobicContact CE3-CG 4.16Å; W91-Q98 HydrophobicContact CH2-CG 4.45Å; W91-Q98 HydrophobicContact CZ3-CB 3.64Å; W91-Q98 HydrophobicContact CZ3-CG 3.99Å
99I97.7Very high96Very high90 Ų9049.8 Ų49.846%0.46227%0.269SS..EExtended strand (participates in β ladder)trans-82.5-46.2173.4-59.3169.7000109.6I78 L90 D92 K97I78-I99 HydrophobicContact CB-CD1 4.22Å; I78-I99 HydrophobicContact CG2-CD1 3.44Å; I78-I99 VanDerWaalsContact CG2-CD1 3.44Å; L90-I99 HydrophobicContact CB-CB 4.31Å; L90-I99 PolarHBondContact O-N 3.45Å; D92-I99 HydrophobicContact CB-CD1 3.89Å; D92-I99 HydrophobicContact CB-CG1 3.81Å; K97-I99 PolarHBondContact O-N 3.25Å
100K96.8Very high96Very high64 Ų6451.5 Ų51.528%0.27828%0.275SS..EExtended strand (participates in β ladder)trans-152.3150.9-173.3-162.3168.1-62.1-161.60111.3R89 L90 I102 E136 S137R89-K100 WeakPolarHBondContact CA-O 3.39Å; L90-K100 HydrophobicContact CB-CB 4.28Å; L90-K100 HydrophobicContact CD1-CB 4.31Å; L90-K100 PolarHBondContact N-O 3.47Å; L90-K100 PolarHBondContact O-N 3.48Å; K100-I102 HydrophobicContact CD-CG1 4.22Å; K100-I102 HydrophobicContact CG-CG1 4.22Å; K100-E136 PolarHBondContact NZ-O 3.27Å; K100-S137 PolarHBondContact NZ-O 3.02Å
101S97.6Very high96Very high49 Ų4952.2 Ų52.234%0.34328%0.28SS..EExtended strand (participates in β ladder)trans-122.5130.9165.4-174.70000108.3H87 I88H87-S101 PolarHBondContact CD2-OG 2.86Å; I88-S101 CarbonylContact O-C 3.57Å; I88-S101 WeakPolarHBondContact O-CA 3.44Å
102I97.8Very high95.9Very high10 Ų1052.5 Ų52.55%0.05128%0.281CS..EExtended strand (participates in β ladder)trans-119.6120.4-177.1-56.4170.6000106.9H87 I88 K100 A104 F133H87-I102 CarbonylContact C-O 3.58Å; H87-I102 VanDerWaalsContact CA-O 3.3Å; H87-I102 WeakPolarHBondContact CA-O 3.47Å; I88-I102 HydrophobicContact CB-CB 4.26Å; I88-I102 PolarHBondContact N-O 2.87Å; I88-I102 PolarHBondContact O-N 3.12Å; K100-I102 HydrophobicContact CD-CG1 4.22Å; K100-I102 HydrophobicContact CG-CG1 4.22Å; I102-A104 PolarHBondContact O-N 2.78Å; I102-F133 HydrophobicContact CG2-CD1 3.69Å; I102-F133 HydrophobicContact CG2-CE1 3.66Å
103D96.8Very high96Very high114 Ų11451.4 Ų51.461%0.6128%0.277SS*.EExtended strand (participates in β ladder)trans-72.5108.2169-177.3-3.9000108.5G105D103-G105 PolarHBondContact OD1-N 3.39Å
104A95.4Very high96.1Very high11 Ų1151.1 Ų51.19%0.09128%0.275CS..  trans-87.5-17.7178.600000112.3A86 I88 I102 D108 A109 F133A86-A104 PolarHBondContact O-N 2.9Å; I88-A104 HydrophobicContact CD1-CB 3.89Å; I88-A104 HydrophobicContact CG1-CB 4Å; I102-A104 PolarHBondContact O-N 2.78Å; A104-D108 WeakPolarHBondContact O-CB 3.24Å; A104-A109 HydrophobicContact CB-CB 3.72Å; A104-F133 HydrophobicContact CB-CZ 4.03Å
105G93.1Very high96.4Very high13 Ų1346.7 Ų46.713%0.13426%0.255CS..  trans91.5159.7-167.200000113.2A86 D103 V107 D108A86-G105 WeakPolarHBondContact CB-O 3.4Å; A86-G105 PolarHBondContact O-N 2.89Å; D103-G105 PolarHBondContact OD1-N 3.39Å; G105-V107 PolarHBondContact O-N 2.86Å; G105-D108 PolarHBondContact O-N 2.88Å
106P91.9Very high96.5Very high96 Ų9644.4 Ų44.462%0.62325%0.245SC*.THydrogen-bonded Turntrans-64.6121.3-174.326.4-34000111D108 H126P106-D108 PolarHBondContact O-N 2.76Å; P106-H126 PolarHBondContact O-CE1 2.87Å; P106-H126 VanDerWaalsContact O-CE1 3.26Å; P106-H126 PolarHBondContact O-ND1 2.87Å
107V90Very high96.5Very high54 Ų5447 Ų4733%0.32725%0.254SS..THydrogen-bonded Turntrans58.428.2179-153.30000113G105 W110 H126 F150G105-V107 PolarHBondContact O-N 2.86Å; V107-W110 HydrophobicContact CG1-CE3 4.35Å; V107-H126 HydrophobicContact CB-CB 4.09Å; V107-H126 HydrophobicContact CG1-CB 3.85Å; V107-H126 PolarHBondContact O-N 3.41Å; V107-H126 PolarHBondContact O-ND1 2.97Å; V107-H126 VanDerWaalsContact O-ND1 3.13Å; V107-F150 HydrophobicContact CG1-CE1 3.81Å; V107-F150 HydrophobicContact CG1-CE2 4.14Å; V107-F150 HydrophobicContact CG1-CZ 3.35Å
108D92.9Very high96.5Very high29 Ų2940.4 Ų40.416%0.15523%0.226CC..SBendtrans-100.80.6175.5-87.815.8000112.9A104 G105 P106 T123 G124 T125 H126A104-D108 WeakPolarHBondContact O-CB 3.24Å; G105-D108 PolarHBondContact O-N 2.88Å; P106-D108 PolarHBondContact O-N 2.76Å; D108-T123 PolarHBondContact O-OG1 2.93Å; D108-G124 CarbonylContact C-O 3.49Å; D108-T125 HydrophobicContact CB-CG2 3.93Å; D108-T125 WeakPolarHBondContact O-CG2 3.25Å; D108-T125 WeakPolarHBondContact OD1-CB 3.28Å; D108-H126 IonicContact OD1-CE1 3.4Å; D108-H126 PolarHBondContact OD1-CE1 2.84Å; D108-H126 VanDerWaalsContact OD1-CE1 3.3Å; D108-H126 IonicContact OD1-ND1 3.78Å; D108-H126 PolarHBondContact OD1-ND1 2.91Å; D108-H126 VanDerWaalsContact OD1-ND1 3.09Å
109A96.9Very high96.5Very high6 Ų641.9 Ų41.95%0.0523%0.233CC..  trans-13454.2175.400000112S82 I88 A104 T123S82-A109 WeakPolarHBondContact CB-O 3.31Å; S82-A109 PolarHBondContact OG-O 3.32Å; I88-A109 HydrophobicContact CD1-CB 4.01Å; I88-A109 HydrophobicContact CG1-CB 3.65Å; A104-A109 HydrophobicContact CB-CB 3.72Å; A109-T123 HydrophobicContact CB-CG2 3.75Å
110W97.9Very high96.5Very high60 Ų6041.5 Ų41.523%0.22723%0.226CC..SBendtrans-67-43.5-179.3-179.1-92000112.9W20 V68 L84 V107 G124 F150W20-W110 HydrophobicContact CZ3-CH2 4.25Å; V68-W110 HydrophobicContact CG1-CD2 3.91Å; V68-W110 HydrophobicContact CG1-CE3 4.1Å; V68-W110 HydrophobicContact CG1-CG 4.4Å; V68-W110 HydrophobicContact CG1-CH2 4.37Å; V68-W110 HydrophobicContact CG1-CZ2 4.16Å; V68-W110 HydrophobicContact CG1-CZ3 4.35Å; V68-W110 WeakPolarHBondContact CG1-O 3.16Å; L84-W110 HydrophobicContact CD2-CE3 4.17Å; L84-W110 HydrophobicContact CD2-CZ3 3.85Å; V107-W110 HydrophobicContact CG1-CE3 4.35Å; W110-G124 PolarHBondContact N-O 3.01Å; W110-F150 HydrophobicContact CB-CE2 3.57Å; W110-F150 HydrophobicContact CB-CZ 4.01Å; W110-F150 AromaticContact CD2-CE2 3.92Å; W110-F150 HydrophobicContact CD2-CE2 3.92Å; W110-F150 AromaticContact CD2-CZ 3.61Å; W110-F150 HydrophobicContact CD2-CZ 3.61Å; W110-F150 HydrophobicContact CE3-CE1 4.46Å; W110-F150 HydrophobicContact CE3-CE2 4.26Å; W110-F150 AromaticContact CE3-CZ 3.53Å; W110-F150 HydrophobicContact CE3-CZ 3.53Å; W110-F150 AromaticContact CG-CE2 3.61Å; W110-F150 HydrophobicContact CG-CE2 3.61Å; W110-F150 AromaticContact CG-CZ 3.83Å; W110-F150 HydrophobicContact CG-CZ 3.83Å; W110-F150 HydrophobicContact CZ3-CZ 4.22Å
111T98.2Very high96.6Very high19 Ų1938.6 Ų38.612%0.11721%0.213CC..SBendtrans-123151.6178.3179.90000109.2T123 G124 I154T111-T123 WeakPolarHBondContact O-CA 3.39Å; T111-G124 PolarHBondContact O-N 3.07Å; T111-I154 HydrophobicContact CG2-CB 4.28Å; T111-I154 HydrophobicContact CG2-CD1 3.92Å; T111-I154 HydrophobicContact CG2-CG1 3.68Å; T111-I154 HydrophobicContact CG2-CG2 3.96Å
112L98.1Very high96.7Very high9 Ų936.2 Ų36.25%0.04720%0.197CC..EExtended strand (participates in β ladder)trans-122.5148.7175.5-68.4168.7000111.4S69 A80 I88 L121 A122 T123S69-L112 PolarHBondContact OG-N 3.03Å; A80-L112 HydrophobicContact CB-CD1 4.05Å; I88-L112 HydrophobicContact CD1-CD2 4.24Å; I88-L112 HydrophobicContact CG1-CD2 4.18Å; I88-L112 HydrophobicContact CG2-CD1 4.48Å; I88-L112 HydrophobicContact CG2-CD2 4.04Å; L112-L121 HydrophobicContact CB-CD1 4.37Å; L112-L121 HydrophobicContact CD2-CD1 4.15Å; L112-L121 HydrophobicContact CD2-CD2 3.77Å; L112-L121 HydrophobicContact CD2-CG 3.86Å; L112-A122 WeakPolarHBondContact CA-O 3.36Å; L112-T123 HydrophobicContact CD2-CG2 3.29Å; L112-T123 HydrophobicContact CG-CG2 4.4Å
113A98.7Very high96.7Very high10 Ų1035.8 Ų35.88%0.08320%0.195CC..EExtended strand (participates in β ladder)trans-152.3127.2164.900000110.1D71 A122 I154 Y156D71-A113 WeakPolarHBondContact OD2-CA 3.36Å; A113-A122 PolarHBondContact N-O 3.02Å; A113-A122 VanDerWaalsContact N-O 3.15Å; A113-A122 PolarHBondContact O-N 3.36Å; A113-I154 HydrophobicContact CB-CD1 3.99Å; A113-I154 HydrophobicContact CB-CG1 3.94Å; A113-Y156 HydrophobicContact CB-CD2 4.05Å; A113-Y156 HydrophobicContact CB-CE2 4.45Å
114F98.6Very high96.8Very high3 Ų330.3 Ų30.31%0.01317%0.165CC..EExtended strand (participates in β ladder)trans-68143.6167.2-80.3-79.5000110.1D71 I78 A80 L90 Y120 L121 V135 Y156D71-F114 HydrophobicContact CB-CD2 4.05Å; D71-F114 HydrophobicContact CB-CE2 4.48Å; D71-F114 PolarHBondContact OD2-N 3.01Å; I78-F114 HydrophobicContact CD1-CE1 4.13Å; I78-F114 HydrophobicContact CD1-CZ 4.12Å; I78-F114 HydrophobicContact CG1-CE1 4.48Å; I78-F114 HydrophobicContact CG1-CZ 4.11Å; A80-F114 HydrophobicContact CB-CE2 3.58Å; A80-F114 HydrophobicContact CB-CZ 3.65Å; L90-F114 HydrophobicContact CD2-CZ 4.19Å; F114-Y120 WeakPolarHBondContact CA-O 3.48Å; F114-L121 HydrophobicContact CD1-CD1 4.02Å; F114-L121 HydrophobicContact CD2-CD1 4.06Å; F114-L121 HydrophobicContact CE1-CD1 4.13Å; F114-L121 HydrophobicContact CE2-CD1 4.17Å; F114-L121 HydrophobicContact CG-CD1 3.99Å; F114-L121 HydrophobicContact CZ-CD1 4.21Å; F114-V135 HydrophobicContact CD1-CG2 3.98Å; F114-V135 HydrophobicContact CE1-CG1 4.34Å; F114-V135 HydrophobicContact CE1-CG2 3.68Å; F114-Y156 VanDerWaalsContact O-CD2 3.26Å; F114-Y156 WeakPolarHBondContact O-CD2 3.36Å
115S98.5Very high96.9Very high4 Ų429.8 Ų29.83%0.02816%0.161CC..  trans-64.3156.9166.157.80000110.4D117 S118 Q119 Y120S115-D117 WeakPolarHBondContact CB-OD1 3.33Å; S115-D117 PolarHBondContact O-N 2.99Å; S115-D117 VanDerWaalsContact O-N 3.1Å; S115-D117 PolarHBondContact OG-OD1 2.84Å; S115-S118 WeakPolarHBondContact O-CA 3.21Å; S115-S118 PolarHBondContact O-N 2.85Å; S115-S118 PolarHBondContact OG-N 2.84Å; S115-Q119 PolarHBondContact OG-N 2.98Å; S115-Y120 PolarHBondContact N-O 3.15Å; S115-Y120 PolarHBondContact OG-N 3.03Å; S115-Y120 PolarHBondContact OG-O 3.11Å
116P97.4Very high97.1Very high41 Ų4133.1 Ų33.127%0.26617%0.173SC..THydrogen-bonded Turntrans-56.3-31.1-178.9-29.237000114.4S157P116-S157 WeakPolarHBondContact CG-O 3.46Å
117D97.1Very high97.2Very high77 Ų7732 Ų3241%0.41216%0.164SC..THydrogen-bonded Turntrans-85.7-6.1174.363.35.2000114.1T75 S115 Q119T75-D117 PolarHBondContact OG1-O 3.3Å; S115-D117 WeakPolarHBondContact CB-OD1 3.33Å; S115-D117 PolarHBondContact O-N 2.99Å; S115-D117 VanDerWaalsContact O-N 3.1Å; S115-D117 PolarHBondContact OG-OD1 2.84Å; D117-Q119 HydrophobicContact CB-CG 4.36Å; D117-Q119 PolarHBondContact O-N 3.42Å; D117-Q119 PolarHBondContact OD1-N 3.04Å
118S97.4Very high97.6Very high2 Ų229.4 Ų29.41%0.01415%0.149CC..SBendtrans57.520.8-174.3-51.10000115.7S73 H74 T75 S115 V135S73-S118 WeakPolarHBondContact OG-CB 3.35Å; S73-S118 PolarHBondContact OG-OG 2.86Å; H74-S118 PolarHBondContact N-OG 3.18Å; T75-S118 PolarHBondContact N-OG 3.03Å; T75-S118 WeakPolarHBondContact OG1-CB 3.45Å; T75-S118 PolarHBondContact OG1-OG 3Å; S115-S118 WeakPolarHBondContact O-CA 3.21Å; S115-S118 PolarHBondContact O-N 2.85Å; S115-S118 PolarHBondContact OG-N 2.84Å; S118-V135 WeakPolarHBondContact O-CG2 3.36Å
119Q97.9Very high97.8Very high119 Ų11931.8 Ų31.856%0.55616%0.157SC*.SBendtrans-79.5-25.2173.8-64.8-162.6-1300112.5S115 D117 V135S115-Q119 PolarHBondContact OG-N 2.98Å; D117-Q119 HydrophobicContact CB-CG 4.36Å; D117-Q119 PolarHBondContact O-N 3.42Å; D117-Q119 PolarHBondContact OD1-N 3.04Å; Q119-V135 WeakPolarHBondContact O-CB 3.42Å; Q119-V135 WeakPolarHBondContact O-CG2 3.15Å; Q119-V135 PolarHBondContact O-N 3.24Å
120Y98.3Very high97.9Very high82 Ų8231.5 Ų31.532%0.32216%0.155SC..EExtended strand (participates in β ladder)trans-125.5157.3-177-57-79000111.9F114 S115 I132 F133 E141F114-Y120 WeakPolarHBondContact CA-O 3.48Å; S115-Y120 PolarHBondContact N-O 3.15Å; S115-Y120 PolarHBondContact OG-N 3.03Å; S115-Y120 PolarHBondContact OG-O 3.11Å; Y120-I132 HydrophobicContact CD1-CG2 3.78Å; Y120-I132 HydrophobicContact CG-CG2 3.99Å; Y120-F133 CarbonylContact C-O 3.52Å; Y120-F133 VanDerWaalsContact CA-O 3.27Å; Y120-F133 WeakPolarHBondContact CA-O 3.49Å; Y120-E141 HydrophobicContact CE1-CG 4.34Å
121L98.4Very high97.9Very high2 Ų228.7 Ų28.71%0.0115%0.145CC..EExtended strand (participates in β ladder)trans-128.1118.7173.7-171.869.9000108.1A80 I88 L90 L112 F114 F133 V135A80-L121 HydrophobicContact CB-CD1 3.87Å; A80-L121 HydrophobicContact CB-CD2 3.86Å; I88-L121 HydrophobicContact CG2-CD2 3.57Å; L90-L121 HydrophobicContact CD2-CD2 4.29Å; L112-L121 HydrophobicContact CB-CD1 4.37Å; L112-L121 HydrophobicContact CD2-CD1 4.15Å; L112-L121 HydrophobicContact CD2-CD2 3.77Å; L112-L121 HydrophobicContact CD2-CG 3.86Å; F114-L121 HydrophobicContact CD1-CD1 4.02Å; F114-L121 HydrophobicContact CD2-CD1 4.06Å; F114-L121 HydrophobicContact CE1-CD1 4.13Å; F114-L121 HydrophobicContact CE2-CD1 4.17Å; F114-L121 HydrophobicContact CG-CD1 3.99Å; F114-L121 HydrophobicContact CZ-CD1 4.21Å; L121-F133 PolarHBondContact N-O 3.17Å; L121-F133 PolarHBondContact O-N 2.93Å; L121-V135 HydrophobicContact CB-CG2 4.29Å
122A98.6Very high97.9Very high0 Ų027.9 Ų27.90%014%0.139CC..EExtended strand (participates in β ladder)trans-88.9149.7174.500000110.6L112 A113 V130 N131 I132 I154 Y156 L163L112-A122 WeakPolarHBondContact CA-O 3.36Å; A113-A122 PolarHBondContact N-O 3.02Å; A113-A122 VanDerWaalsContact N-O 3.15Å; A113-A122 PolarHBondContact O-N 3.36Å; A122-V130 HydrophobicContact CB-CG1 4.01Å; A122-N131 CarbonylContact C-O 3.58Å; A122-N131 WeakPolarHBondContact CA-O 3.36Å; A122-I132 HydrophobicContact CB-CD1 3.57Å; A122-I154 HydrophobicContact CB-CD1 3.63Å; A122-I154 VanDerWaalsContact O-CD1 3.25Å; A122-I154 WeakPolarHBondContact O-CD1 3.49Å; A122-Y156 HydrophobicContact CB-CE2 3.5Å; A122-L163 HydrophobicContact CB-CD1 3.76Å
123T98.7Very high97.9Very high0 Ų027.7 Ų27.70%014%0.138CC..EExtended strand (participates in β ladder)trans-140.9141.6175.744.20000112.5I88 D108 A109 T111 L112 V130 N131 F133I88-T123 HydrophobicContact CD1-CG2 3.66Å; I88-T123 HydrophobicContact CG1-CG2 4.4Å; D108-T123 PolarHBondContact O-OG1 2.93Å; A109-T123 HydrophobicContact CB-CG2 3.75Å; T111-T123 WeakPolarHBondContact O-CA 3.39Å; L112-T123 HydrophobicContact CD2-CG2 3.29Å; L112-T123 HydrophobicContact CG-CG2 4.4Å; T123-V130 CarbonylContact O-C 3.54Å; T123-V130 WeakPolarHBondContact O-CA 3.4Å; T123-N131 PolarHBondContact N-O 2.7Å; T123-N131 PolarHBondContact O-N 3.44Å; T123-N131 WeakPolarHBondContact OG1-CB 3.47Å; T123-N131 PolarHBondContact OG1-O 3.31Å; T123-N131 VanDerWaalsContact OG1-O 3.08Å; T123-F133 HydrophobicContact CG2-CE2 4.36Å; T123-F133 WeakPolarHBondContact OG1-CE2 3.48Å
124G98.3Very high97.8Very high0 Ų027.5 Ų27.50%014%0.137CC..EExtended strand (participates in β ladder)trans-89135.117200000112.3D108 W110 T111D108-G124 CarbonylContact C-O 3.49Å; W110-G124 PolarHBondContact N-O 3.01Å; T111-G124 PolarHBondContact O-N 3.07Å
125T97.9Very high97.8Very high0 Ų028 Ų280%014%0.141CC..  trans-109157.5178.5810000113.4D108 V127 G128 K129 N131 F150 I151D108-T125 HydrophobicContact CB-CG2 3.93Å; D108-T125 WeakPolarHBondContact O-CG2 3.25Å; D108-T125 WeakPolarHBondContact OD1-CB 3.28Å; T125-V127 PolarHBondContact O-N 2.85Å; T125-V127 VanDerWaalsContact OG1-CG2 3.27Å; T125-V127 WeakPolarHBondContact OG1-CG2 3.42Å; T125-V127 PolarHBondContact OG1-N 2.89Å; T125-G128 PolarHBondContact O-N 3.16Å; T125-K129 HydrophobicContact CG2-CB 4.08Å; T125-K129 WeakPolarHBondContact CG2-O 3.36Å; T125-K129 PolarHBondContact N-O 3.07Å; T125-K129 WeakPolarHBondContact OG1-CB 3.48Å; T125-K129 PolarHBondContact OG1-N 2.8Å; T125-K129 PolarHBondContact OG1-O 3.03Å; T125-N131 VanDerWaalsContact CG2-ND2 3.29Å; T125-N131 WeakPolarHBondContact CG2-ND2 3.29Å; T125-F150 WeakPolarHBondContact O-CA 3.37Å; T125-I151 PolarHBondContact O-N 3.42Å
126H96.7Very high97.7Very high82 Ų8236.3 Ų36.338%0.3818%0.179SC..THydrogen-bonded Turntrans-65.1-17.717371.2-69.8000114.9P106 V107 D108 F150P106-H126 PolarHBondContact O-CE1 2.87Å; P106-H126 VanDerWaalsContact O-CE1 3.26Å; P106-H126 PolarHBondContact O-ND1 2.87Å; V107-H126 HydrophobicContact CB-CB 4.09Å; V107-H126 HydrophobicContact CG1-CB 3.85Å; V107-H126 PolarHBondContact O-N 3.41Å; V107-H126 PolarHBondContact O-ND1 2.97Å; V107-H126 VanDerWaalsContact O-ND1 3.13Å; D108-H126 IonicContact OD1-CE1 3.4Å; D108-H126 PolarHBondContact OD1-CE1 2.84Å; D108-H126 VanDerWaalsContact OD1-CE1 3.3Å; D108-H126 IonicContact OD1-ND1 3.78Å; D108-H126 PolarHBondContact OD1-ND1 2.91Å; D108-H126 VanDerWaalsContact OD1-ND1 3.09Å; H126-F150 VanDerWaalsContact CA-CD2 3.5Å; H126-F150 HydrophobicContact CB-CD1 3.97Å; H126-F150 HydrophobicContact CB-CD2 4.13Å; H126-F150 HydrophobicContact CB-CE1 4.09Å; H126-F150 HydrophobicContact CB-CE2 4.26Å; H126-F150 HydrophobicContact CB-CG 3.99Å; H126-F150 HydrophobicContact CB-CZ 4.24Å; H126-F150 WeakPolarHBondContact O-CA 3.26Å; H126-F150 PolarHBondContact O-N 3.09Å
127V95.9Very high97.7Very high73 Ų7336.7 Ų36.744%0.44218%0.182SC..THydrogen-bonded Turntrans-100.117.5-179.8-630000113.8T125 K129T125-V127 PolarHBondContact O-N 2.85Å; T125-V127 VanDerWaalsContact OG1-CG2 3.27Å; T125-V127 WeakPolarHBondContact OG1-CG2 3.42Å; T125-V127 PolarHBondContact OG1-N 2.89Å; V127-K129 HydrophobicContact CG2-CD 4.44Å; V127-K129 HydrophobicContact CG2-CG 4.36Å
128G96.4Very high97.7Very high0 Ų033.7 Ų33.70%017%0.17CC..SBendtrans76.526.1175.300000114.7T125 T146 K149T125-G128 PolarHBondContact O-N 3.16Å; G128-T146 WeakPolarHBondContact O-CB 3.28Å; G128-T146 PolarHBondContact O-N 3.02Å; G128-T146 PolarHBondContact O-OG1 2.78Å; G128-K149 WeakPolarHBondContact CA-O 3.33Å; G128-K149 PolarHBondContact N-O 2.88Å
129K97.7Very high97.6Very high78 Ų7840.4 Ų40.434%0.33920%0.198SC..EExtended strand (participates in β ladder)trans-109.8153.6173.6-64.3-176.2176.9-178.60110.8T125 V127 L144 D145T125-K129 HydrophobicContact CG2-CB 4.08Å; T125-K129 WeakPolarHBondContact CG2-O 3.36Å; T125-K129 PolarHBondContact N-O 3.07Å; T125-K129 WeakPolarHBondContact OG1-CB 3.48Å; T125-K129 PolarHBondContact OG1-N 2.8Å; T125-K129 PolarHBondContact OG1-O 3.03Å; V127-K129 HydrophobicContact CG2-CD 4.44Å; V127-K129 HydrophobicContact CG2-CG 4.36Å; K129-L144 CarbonylContact C-O 3.52Å; K129-L144 WeakPolarHBondContact CA-O 3.31Å; K129-D145 VanDerWaalsContact CE-OD2 3.31Å; K129-D145 WeakPolarHBondContact CE-OD2 3.4Å; K129-D145 IonicContact NZ-OD2 3.97Å
130V98.5Very high97.6Very high0 Ų040 Ų400%020%0.195CC..EExtended strand (participates in β ladder)trans-109.1110.4162.1-176.60000107.6A122 T123 I132 S143 L144 I151 I154 L163A122-V130 HydrophobicContact CB-CG1 4.01Å; T123-V130 CarbonylContact O-C 3.54Å; T123-V130 WeakPolarHBondContact O-CA 3.4Å; V130-I132 HydrophobicContact CG1-CD1 3.98Å; V130-S143 CarbonylContact O-C 3.55Å; V130-S143 VanDerWaalsContact O-CA 3.27Å; V130-S143 WeakPolarHBondContact O-CA 3.41Å; V130-L144 HydrophobicContact CB-CB 4.22Å; V130-L144 PolarHBondContact N-O 2.9Å; V130-L144 PolarHBondContact O-N 2.93Å; V130-I151 HydrophobicContact CG2-CG2 4.48Å; V130-I154 HydrophobicContact CG1-CG2 4.32Å; V130-I154 HydrophobicContact CG2-CG2 4.12Å; V130-L163 HydrophobicContact CB-CD2 4.36Å; V130-L163 HydrophobicContact CG1-CD1 4Å; V130-L163 HydrophobicContact CG1-CD2 3.92Å; V130-L163 HydrophobicContact CG2-CD2 4.05Å
131N98.2Very high97.6Very high2 Ų240.8 Ų40.81%0.01120%0.202CC..EExtended strand (participates in β ladder)trans-86.6135.5177.4-69.1-33.4000109.7A122 T123 T125 F133 K140 S143A122-N131 CarbonylContact C-O 3.58Å; A122-N131 WeakPolarHBondContact CA-O 3.36Å; T123-N131 PolarHBondContact N-O 2.7Å; T123-N131 PolarHBondContact O-N 3.44Å; T123-N131 WeakPolarHBondContact OG1-CB 3.47Å; T123-N131 PolarHBondContact OG1-O 3.31Å; T123-N131 VanDerWaalsContact OG1-O 3.08Å; T125-N131 VanDerWaalsContact CG2-ND2 3.29Å; T125-N131 WeakPolarHBondContact CG2-ND2 3.29Å; N131-F133 HydrophobicContact CB-CD2 4.24Å; N131-F133 HydrophobicContact CB-CE2 3.57Å; N131-F133 HydrophobicContact CB-CZ 4.22Å; N131-K140 HydrophobicContact CB-CD 3.94Å; N131-K140 HydrophobicContact CB-CG 4.41Å; N131-S143 PolarHBondContact OD1-OG 3.48Å
132I98.1Very high97.5Very high1 Ų144.6 Ų44.61%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-109.2118.7176.6-51.9-52.8000109Y120 A122 V130 E141 Y142 L163Y120-I132 HydrophobicContact CD1-CG2 3.78Å; Y120-I132 HydrophobicContact CG-CG2 3.99Å; A122-I132 HydrophobicContact CB-CD1 3.57Å; V130-I132 HydrophobicContact CG1-CD1 3.98Å; I132-E141 PolarHBondContact O-N 3.01Å; I132-Y142 HydrophobicContact CB-CD1 4.16Å; I132-Y142 HydrophobicContact CB-CD2 4.18Å; I132-Y142 HydrophobicContact CB-CE1 3.87Å; I132-Y142 HydrophobicContact CB-CE2 3.91Å; I132-Y142 HydrophobicContact CB-CG 4.3Å; I132-Y142 HydrophobicContact CG1-CD2 3.86Å; I132-Y142 HydrophobicContact CG1-CE1 4.24Å; I132-Y142 HydrophobicContact CG1-CE2 3.37Å; I132-Y142 HydrophobicContact CG1-CG 4.48Å; I132-Y142 HydrophobicContact CG2-CD1 4.4Å; I132-Y142 HydrophobicContact CG2-CE1 3.72Å; I132-Y142 HydrophobicContact CG2-CE2 4.39Å; I132-Y142 PolarHBondContact N-O 2.9Å; I132-Y142 PolarHBondContact O-N 2.85Å; I132-L163 HydrophobicContact CD1-CD1 4.19Å
133F98.3Very high97.4Very high6 Ų646.8 Ų46.83%0.02623%0.232CC..EExtended strand (participates in β ladder)trans-105.5138.2177.3-65.4-96.9000110.2I88 I102 A104 Y120 L121 T123 N131 K139 K140I88-F133 HydrophobicContact CD1-CD2 3.96Å; I88-F133 HydrophobicContact CD1-CE2 3.84Å; I88-F133 HydrophobicContact CD1-CG 4.41Å; I88-F133 HydrophobicContact CD1-CZ 4.2Å; I102-F133 HydrophobicContact CG2-CD1 3.69Å; I102-F133 HydrophobicContact CG2-CE1 3.66Å; A104-F133 HydrophobicContact CB-CZ 4.03Å; Y120-F133 CarbonylContact C-O 3.52Å; Y120-F133 VanDerWaalsContact CA-O 3.27Å; Y120-F133 WeakPolarHBondContact CA-O 3.49Å; L121-F133 PolarHBondContact N-O 3.17Å; L121-F133 PolarHBondContact O-N 2.93Å; T123-F133 HydrophobicContact CG2-CE2 4.36Å; T123-F133 WeakPolarHBondContact OG1-CE2 3.48Å; N131-F133 HydrophobicContact CB-CD2 4.24Å; N131-F133 HydrophobicContact CB-CE2 3.57Å; N131-F133 HydrophobicContact CB-CZ 4.22Å; F133-K139 CarbonylContact C-O 3.57Å; F133-K139 VanDerWaalsContact CA-O 3.24Å; F133-K139 WeakPolarHBondContact CA-O 3.4Å; F133-K140 HydrophobicContact CD1-CB 3.9Å; F133-K140 HydrophobicContact CE1-CB 3.66Å; F133-K140 HydrophobicContact CE1-CG 4.44Å; F133-K140 HydrophobicContact CZ-CB 4.16Å; F133-K140 HydrophobicContact CZ-CG 4.5Å
134G98Very high97.4Very high5 Ų547.1 Ų47.15%0.05223%0.234CC..EExtended strand (participates in β ladder)trans-75.1127.6168.800000109.9S137 G138 K139G134-S137 WeakPolarHBondContact CA-OG 3.25Å; G134-S137 PolarHBondContact O-OG 3.46Å; G134-G138 WeakPolarHBondContact O-CA 3.16Å; G134-G138 PolarHBondContact O-N 3.29Å; G134-K139 PolarHBondContact N-O 2.69Å
135V98Very high97.3Very high15 Ų1550.7 Ų50.79%0.09125%0.253CS..THydrogen-bonded Turntrans-64.3-44.4-179.3173.20000110.6I78 L90 F114 S118 Q119 L121I78-V135 HydrophobicContact CD1-CG1 3.71Å; L90-V135 HydrophobicContact CD1-CG1 4.06Å; F114-V135 HydrophobicContact CD1-CG2 3.98Å; F114-V135 HydrophobicContact CE1-CG1 4.34Å; F114-V135 HydrophobicContact CE1-CG2 3.68Å; S118-V135 WeakPolarHBondContact O-CG2 3.36Å; Q119-V135 WeakPolarHBondContact O-CB 3.42Å; Q119-V135 WeakPolarHBondContact O-CG2 3.15Å; Q119-V135 PolarHBondContact O-N 3.24Å; L121-V135 HydrophobicContact CB-CG2 4.29Å
136E96.9Very high97.2Very high178 Ų17851.4 Ų51.483%0.83226%0.257SS*.THydrogen-bonded Turntrans-71.2-48.7176.7-174.7177.7-177.800111.7K100 G138K100-E136 PolarHBondContact NZ-O 3.27Å; E136-G138 VanDerWaalsContact C-N 3.3Å; E136-G138 PolarHBondContact O-N 3.19Å
137S96.7Very high97Very high48 Ų4858.6 Ų58.634%0.33628%0.281SS..THydrogen-bonded Turntrans-66.5-33.9-176.873.10000112K100 G134 K139 E141K100-S137 PolarHBondContact NZ-O 3.02Å; G134-S137 WeakPolarHBondContact CA-OG 3.25Å; G134-S137 PolarHBondContact O-OG 3.46Å; S137-K139 PolarHBondContact O-N 3.41Å; S137-K139 PolarHBondContact OG-N 2.91Å; S137-K139 VanDerWaalsContact OG-N 3.16Å; S137-E141 VanDerWaalsContact CB-OE1 3.32Å; S137-E141 WeakPolarHBondContact CB-OE1 3.49Å; S137-E141 PolarHBondContact OG-OE1 2.79Å
138G96.1Very high96.9Very high14 Ų1456.8 Ų56.814%0.14428%0.277CS..  trans66.321.6-170.300000113.3G134 E136G134-G138 WeakPolarHBondContact O-CA 3.16Å; G134-G138 PolarHBondContact O-N 3.29Å; E136-G138 VanDerWaalsContact C-N 3.3Å; E136-G138 PolarHBondContact O-N 3.19Å
139K96.8Very high96.9Very high143 Ų14362.3 Ų62.362%0.62230%0.301SS*.SBendtrans-120.1150.5-175.9-65.8179.8-178.4177.40110.2F133 G134 S137 E141F133-K139 CarbonylContact C-O 3.57Å; F133-K139 VanDerWaalsContact CA-O 3.24Å; F133-K139 WeakPolarHBondContact CA-O 3.4Å; G134-K139 PolarHBondContact N-O 2.69Å; S137-K139 PolarHBondContact O-N 3.41Å; S137-K139 PolarHBondContact OG-N 2.91Å; S137-K139 VanDerWaalsContact OG-N 3.16Å; K139-E141 PolarHBondContact O-N 2.8Å
140K97.4Very high96.9Very high110 Ų11060.5 Ų60.548%0.47829%0.293SS..EExtended strand (participates in β ladder)trans-68.1115.9166.8-174.7172.367.1-175.80108.7N131 F133N131-K140 HydrophobicContact CB-CD 3.94Å; N131-K140 HydrophobicContact CB-CG 4.41Å; F133-K140 HydrophobicContact CD1-CB 3.9Å; F133-K140 HydrophobicContact CE1-CB 3.66Å; F133-K140 HydrophobicContact CE1-CG 4.44Å; F133-K140 HydrophobicContact CZ-CB 4.16Å; F133-K140 HydrophobicContact CZ-CG 4.5Å
141E97.1Very high96.9Very high100 Ų10060.5 Ų60.547%0.46729%0.293SS..EExtended strand (participates in β ladder)trans-85.9-45.8-179.3-59.7-62.9161.600110.3Y120 I132 S137 K139Y120-E141 HydrophobicContact CE1-CG 4.34Å; I132-E141 PolarHBondContact O-N 3.01Å; S137-E141 VanDerWaalsContact CB-OE1 3.32Å; S137-E141 WeakPolarHBondContact CB-OE1 3.49Å; S137-E141 PolarHBondContact OG-OE1 2.79Å; K139-E141 PolarHBondContact O-N 2.8Å
142Y96.8Very high96.9Very high82 Ų8261.1 Ų61.132%0.32230%0.296SS..EExtended strand (participates in β ladder)trans-158.9176.9177.361.2-84.9000111.6I132 L144I132-Y142 HydrophobicContact CB-CD1 4.16Å; I132-Y142 HydrophobicContact CB-CD2 4.18Å; I132-Y142 HydrophobicContact CB-CE1 3.87Å; I132-Y142 HydrophobicContact CB-CE2 3.91Å; I132-Y142 HydrophobicContact CB-CG 4.3Å; I132-Y142 HydrophobicContact CG1-CD2 3.86Å; I132-Y142 HydrophobicContact CG1-CE1 4.24Å; I132-Y142 HydrophobicContact CG1-CE2 3.37Å; I132-Y142 HydrophobicContact CG1-CG 4.48Å; I132-Y142 HydrophobicContact CG2-CD1 4.4Å; I132-Y142 HydrophobicContact CG2-CE1 3.72Å; I132-Y142 HydrophobicContact CG2-CE2 4.39Å; I132-Y142 PolarHBondContact N-O 2.9Å; I132-Y142 PolarHBondContact O-N 2.85Å; Y142-L144 HydrophobicContact CD2-CD2 4.39Å; Y142-L144 HydrophobicContact CE2-CD2 4.15Å; Y142-L144 HydrophobicContact CE2-CG 4.41Å
143S97.3Very high97Very high46 Ų4661.3 Ų61.332%0.32230%0.298SS..EExtended strand (participates in β ladder)trans-135.5140.8175.4-55.10000110.2V130 N131V130-S143 CarbonylContact O-C 3.55Å; V130-S143 VanDerWaalsContact O-CA 3.27Å; V130-S143 WeakPolarHBondContact O-CA 3.41Å; N131-S143 PolarHBondContact OD1-OG 3.48Å
144L98Very high97Very high7 Ų761.7 Ų61.74%0.03730%0.3CS..EExtended strand (participates in β ladder)trans-93.3128.5166.9-53.6171.6000108.1K129 V130 Y142 L163 F175K129-L144 CarbonylContact C-O 3.52Å; K129-L144 WeakPolarHBondContact CA-O 3.31Å; V130-L144 HydrophobicContact CB-CB 4.22Å; V130-L144 PolarHBondContact N-O 2.9Å; V130-L144 PolarHBondContact O-N 2.93Å; Y142-L144 HydrophobicContact CD2-CD2 4.39Å; Y142-L144 HydrophobicContact CE2-CD2 4.15Å; Y142-L144 HydrophobicContact CE2-CG 4.41Å; L144-L163 HydrophobicContact CD1-CB 4.47Å; L144-L163 HydrophobicContact CD1-CD1 4.4Å; L144-L163 HydrophobicContact CD1-CD2 4.22Å; L144-F175 HydrophobicContact CB-CD1 3.95Å; L144-F175 HydrophobicContact CB-CD2 4.47Å; L144-F175 HydrophobicContact CB-CE1 3.83Å; L144-F175 HydrophobicContact CB-CE2 4.36Å; L144-F175 HydrophobicContact CB-CG 4.28Å; L144-F175 HydrophobicContact CB-CZ 4.03Å; L144-F175 HydrophobicContact CD1-CB 3.91Å; L144-F175 HydrophobicContact CD1-CD1 4.22Å; L144-F175 HydrophobicContact CD1-CD2 4.15Å; L144-F175 HydrophobicContact CD1-CG 3.85Å; L144-F175 HydrophobicContact CD2-CD1 4.21Å; L144-F175 HydrophobicContact CG-CD1 4.36Å; L144-F175 HydrophobicContact CG-CG 4.47Å
145D96.8Very high97Very high75 Ų7562 Ų6240%0.40130%0.302SS..EExtended strand (participates in β ladder)trans-107.2113.5-175.4-163.3-26.4000110K129 R147K129-D145 VanDerWaalsContact CE-OD2 3.31Å; K129-D145 WeakPolarHBondContact CE-OD2 3.4Å; K129-D145 IonicContact NZ-OD2 3.97Å; D145-R147 VanDerWaalsContact C-N 3.27Å; D145-R147 WeakPolarHBondContact OD1-CA 3.46Å; D145-R147 PolarHBondContact OD1-N 2.86Å
146T95.8Very high97.1Very high14 Ų1462.6 Ų62.69%0.08630%0.303CS..  trans-78.7-15.4175.267.50000112.1G128 G148 I151 N173 F175G128-T146 WeakPolarHBondContact O-CB 3.28Å; G128-T146 PolarHBondContact O-N 3.02Å; G128-T146 PolarHBondContact O-OG1 2.78Å; T146-G148 PolarHBondContact O-N 3.16Å; T146-G148 VanDerWaalsContact O-N 3.11Å; T146-G148 WeakPolarHBondContact OG1-CA 3.36Å; T146-G148 PolarHBondContact OG1-N 2.86Å; T146-I151 HydrophobicContact CG2-CD1 3.94Å; T146-N173 HydrophobicContact CG2-CB 4Å; T146-F175 HydrophobicContact CG2-CE2 3.78Å; T146-F175 HydrophobicContact CG2-CZ 3.63Å
147R92.4Very high97.1Very high233 Ų23354.1 Ų54.188%0.87926%0.263SS*.SBendtrans53.319.6-164.2-53.2-179.1179.9177.20.5113.5D145D145-R147 VanDerWaalsContact C-N 3.27Å; D145-R147 WeakPolarHBondContact OD1-CA 3.46Å; D145-R147 PolarHBondContact OD1-N 2.86Å
148G93.7Very high97.2Very high35 Ų3555 Ų5536%0.36127%0.268SS..SBendtrans-101.6-152.3-176.400000112.3T146T146-G148 PolarHBondContact O-N 3.16Å; T146-G148 VanDerWaalsContact O-N 3.11Å; T146-G148 WeakPolarHBondContact OG1-CA 3.36Å; T146-G148 PolarHBondContact OG1-N 2.86Å
149K96.6Very high97.3Very high117 Ų11757.2 Ų57.251%0.50928%0.276SS..SBendtrans-106.7-172.2-178.8-59.5-175.2-163.8155.20110.8G128 I151 I168 D169G128-K149 WeakPolarHBondContact CA-O 3.33Å; G128-K149 PolarHBondContact N-O 2.88Å; K149-I151 WeakPolarHBondContact O-CD1 3.38Å; K149-I151 PolarHBondContact O-N 2.77Å; K149-I151 VanDerWaalsContact O-N 3.12Å; K149-I168 HydrophobicContact CB-CG2 3.7Å; K149-I168 HydrophobicContact CD-CG2 4.3Å; K149-D169 HydrophobicContact CD-CB 4.06Å; K149-D169 WeakPolarHBondContact CD-OD2 3.26Å; K149-D169 WeakPolarHBondContact CE-OD2 3.48Å; K149-D169 WeakPolarHBondContact CG-OD2 3.16Å; K149-D169 IonicContact NZ-OD2 2.72Å; K149-D169 PolarHBondContact NZ-OD2 3.33Å
150F98.1Very high97.3Very high39 Ų3951.7 Ų51.717%0.17126%0.26CS..  trans-41.7116.1178.4-161.6159.8000112.7V107 W110 T125 H126 L152 A167 I168V107-F150 HydrophobicContact CG1-CE1 3.81Å; V107-F150 HydrophobicContact CG1-CE2 4.14Å; V107-F150 HydrophobicContact CG1-CZ 3.35Å; W110-F150 HydrophobicContact CB-CE2 3.57Å; W110-F150 HydrophobicContact CB-CZ 4.01Å; W110-F150 AromaticContact CD2-CE2 3.92Å; W110-F150 HydrophobicContact CD2-CE2 3.92Å; W110-F150 AromaticContact CD2-CZ 3.61Å; W110-F150 HydrophobicContact CD2-CZ 3.61Å; W110-F150 HydrophobicContact CE3-CE1 4.46Å; W110-F150 HydrophobicContact CE3-CE2 4.26Å; W110-F150 AromaticContact CE3-CZ 3.53Å; W110-F150 HydrophobicContact CE3-CZ 3.53Å; W110-F150 AromaticContact CG-CE2 3.61Å; W110-F150 HydrophobicContact CG-CE2 3.61Å; W110-F150 AromaticContact CG-CZ 3.83Å; W110-F150 HydrophobicContact CG-CZ 3.83Å; W110-F150 HydrophobicContact CZ3-CZ 4.22Å; T125-F150 WeakPolarHBondContact O-CA 3.37Å; H126-F150 VanDerWaalsContact CA-CD2 3.5Å; H126-F150 HydrophobicContact CB-CD1 3.97Å; H126-F150 HydrophobicContact CB-CD2 4.13Å; H126-F150 HydrophobicContact CB-CE1 4.09Å; H126-F150 HydrophobicContact CB-CE2 4.26Å; H126-F150 HydrophobicContact CB-CG 3.99Å; H126-F150 HydrophobicContact CB-CZ 4.24Å; H126-F150 WeakPolarHBondContact O-CA 3.26Å; H126-F150 PolarHBondContact O-N 3.09Å; F150-L152 HydrophobicContact CD1-CD2 4.44Å; F150-L152 HydrophobicContact CD2-CD2 3.98Å; F150-L152 HydrophobicContact CE1-CD2 4.49Å; F150-L152 HydrophobicContact CE2-CD2 4.04Å; F150-L152 HydrophobicContact CG-CD2 4.19Å; F150-L152 HydrophobicContact CZ-CD2 4.3Å; F150-A167 CarbonylContact O-C 3.45Å; F150-A167 VanDerWaalsContact O-CA 3.27Å; F150-A167 WeakPolarHBondContact O-CA 3.32Å; F150-I168 HydrophobicContact CB-CB 4.16Å; F150-I168 HydrophobicContact CB-CG2 3.87Å; F150-I168 PolarHBondContact O-N 3.24Å
151I98.4Very high97.3Very high0 Ų051.9 Ų51.90%026%0.261CS..EExtended strand (participates in β ladder)trans-79.4114.3170.4-52.6-52.9000110.1T125 V130 T146 K149 S153 I154 A167T125-I151 PolarHBondContact O-N 3.42Å; V130-I151 HydrophobicContact CG2-CG2 4.48Å; T146-I151 HydrophobicContact CG2-CD1 3.94Å; K149-I151 WeakPolarHBondContact O-CD1 3.38Å; K149-I151 PolarHBondContact O-N 2.77Å; K149-I151 VanDerWaalsContact O-N 3.12Å; I151-S153 WeakPolarHBondContact CG2-O 3.47Å; I151-I154 HydrophobicContact CG2-CG2 3.72Å; I151-A167 HydrophobicContact CD1-CB 4.21Å
152L98.5Very high97.4Very high16 Ų1649.7 Ų49.78%0.08425%0.249CC..EExtended strand (participates in β ladder)trans-95.7-25.7-178.8-64.5176.5000112.8F150 G166 I168 P192 I193F150-L152 HydrophobicContact CD1-CD2 4.44Å; F150-L152 HydrophobicContact CD2-CD2 3.98Å; F150-L152 HydrophobicContact CE1-CD2 4.49Å; F150-L152 HydrophobicContact CE2-CD2 4.04Å; F150-L152 HydrophobicContact CG-CD2 4.19Å; F150-L152 HydrophobicContact CZ-CD2 4.3Å; L152-G166 PolarHBondContact N-O 2.93Å; L152-I168 HydrophobicContact CD1-CB 4.07Å; L152-I168 HydrophobicContact CD1-CG1 4.26Å; L152-I168 HydrophobicContact CG-CB 4.42Å; L152-P192 HydrophobicContact CD1-CB 3.64Å; L152-I193 WeakPolarHBondContact CB-O 3.38Å
153S98.7Very high97.5Very high5 Ų545.9 Ų45.94%0.03523%0.234CC..EExtended strand (participates in β ladder)trans-142.7149.2-178.453.20000111.7I151 S165 G166 I193I151-S153 WeakPolarHBondContact CG2-O 3.47Å; S153-S165 CarbonylContact O-C 3.51Å; S153-S165 WeakPolarHBondContact O-CA 3.26Å; S153-G166 PolarHBondContact N-O 2.84Å; S153-G166 PolarHBondContact O-N 3.19Å; S153-I193 PolarHBondContact OG-O 3.26Å
154I98.7Very high97.6Very high13 Ų1343.7 Ų43.77%0.06722%0.218CC..EExtended strand (participates in β ladder)trans-141.2153.8174.960.8-177.5000109.8T111 A113 A122 V130 I151 A164T111-I154 HydrophobicContact CG2-CB 4.28Å; T111-I154 HydrophobicContact CG2-CD1 3.92Å; T111-I154 HydrophobicContact CG2-CG1 3.68Å; T111-I154 HydrophobicContact CG2-CG2 3.96Å; A113-I154 HydrophobicContact CB-CD1 3.99Å; A113-I154 HydrophobicContact CB-CG1 3.94Å; A122-I154 HydrophobicContact CB-CD1 3.63Å; A122-I154 VanDerWaalsContact O-CD1 3.25Å; A122-I154 WeakPolarHBondContact O-CD1 3.49Å; V130-I154 HydrophobicContact CG1-CG2 4.32Å; V130-I154 HydrophobicContact CG2-CG2 4.12Å; I151-I154 HydrophobicContact CG2-CG2 3.72Å; I154-A164 CarbonylContact C-O 3.52Å; I154-A164 VanDerWaalsContact CA-O 3.22Å; I154-A164 WeakPolarHBondContact CA-O 3.46Å
155A98.7Very high97.6Very high12 Ų1243.3 Ų43.310%0.09922%0.217CC..EExtended strand (participates in β ladder)trans-149143.9165.900000110.6L163 A164 L196 F198A155-L163 CarbonylContact O-C 3.59Å; A155-L163 WeakPolarHBondContact O-CA 3.37Å; A155-A164 PolarHBondContact N-O 3.44Å; A155-A164 PolarHBondContact O-N 3.45Å; A155-L196 HydrophobicContact CB-CD1 3.38Å; A155-F198 HydrophobicContact CB-CD2 3.93Å; A155-F198 HydrophobicContact CB-CE2 4.29Å; A155-F198 WeakPolarHBondContact O-CE2 3.23Å
156Y98.7Very high97.7Very high27 Ų2739.8 Ų39.811%0.10620%0.198CC..EExtended strand (participates in β ladder)trans-83.2142.4162.5-79.8-83000109.8A113 F114 A122 L163 I177 F198A113-Y156 HydrophobicContact CB-CD2 4.05Å; A113-Y156 HydrophobicContact CB-CE2 4.45Å; F114-Y156 VanDerWaalsContact O-CD2 3.26Å; F114-Y156 WeakPolarHBondContact O-CD2 3.36Å; A122-Y156 HydrophobicContact CB-CE2 3.5Å; Y156-L163 HydrophobicContact CD1-CD1 4.34Å; Y156-L163 HydrophobicContact CD2-CD1 4.49Å; Y156-L163 HydrophobicContact CE1-CD1 3.85Å; Y156-L163 HydrophobicContact CE2-CD1 4.04Å; Y156-I177 HydrophobicContact CD1-CD1 3.37Å; Y156-I177 HydrophobicContact CE1-CD1 3.47Å; Y156-I177 VanDerWaalsContact CE1-CD1 3.47Å; Y156-I177 HydrophobicContact CE1-CG1 4.26Å; Y156-F198 WeakPolarHBondContact O-CD2 3.49Å
157S98.6Very high97.8Very high0 Ų039.2 Ų39.20%019%0.194CC..  trans-69.7140.8163.664.50000109.7P116 D159 G160 K161 Y162P116-S157 WeakPolarHBondContact CG-O 3.46Å; S157-D159 WeakPolarHBondContact CB-OD1 3.47Å; S157-D159 PolarHBondContact O-N 2.8Å; S157-D159 VanDerWaalsContact O-N 3.16Å; S157-D159 PolarHBondContact OG-OD1 3.21Å; S157-G160 WeakPolarHBondContact O-CA 3.37Å; S157-G160 PolarHBondContact O-N 2.93Å; S157-K161 PolarHBondContact OG-N 3.45Å; S157-Y162 PolarHBondContact N-O 3.08Å; S157-Y162 PolarHBondContact OG-N 3.07Å; S157-Y162 PolarHBondContact OG-O 2.74Å
158P98Very high98.1Very high67 Ų6731.7 Ų31.744%0.43517%0.171SC..THydrogen-bonded Turntrans-54.6-31.5177.9-30.934.8000114.7G160 S202P158-G160 PolarHBondContact O-N 3.13Å; P158-S202 VanDerWaalsContact CD-OG 3.29Å; P158-S202 WeakPolarHBondContact CD-OG 3.29Å
159D97.8Very high98.3Very high61 Ų6132.5 Ų32.533%0.32617%0.167SC..THydrogen-bonded Turntrans-76.8-3.617677.4-10.6000114.5S157 K161 S202S157-D159 WeakPolarHBondContact CB-OD1 3.47Å; S157-D159 PolarHBondContact O-N 2.8Å; S157-D159 VanDerWaalsContact O-N 3.16Å; S157-D159 PolarHBondContact OG-OD1 3.21Å; D159-K161 PolarHBondContact O-N 3.17Å; D159-K161 WeakPolarHBondContact OD1-CB 3.36Å; D159-K161 PolarHBondContact OD1-N 3.38Å; D159-K161 VanDerWaalsContact OD2-CD 3.28Å; D159-K161 WeakPolarHBondContact OD2-CD 3.4Å; D159-K161 WeakPolarHBondContact OD2-CE 3.31Å; D159-K161 WeakPolarHBondContact OD2-CG 3.2Å; D159-K161 IonicContact OD2-NZ 3.76Å; D159-K161 PolarHBondContact OD2-NZ 3.08Å; D159-S202 PolarHBondContact N-OG 3.11Å
160G97.6Very high98.3Very high27 Ų2726.9 Ų26.928%0.27814%0.143SC..SBendtrans71.79.1177.500000115S157 P158 I177S157-G160 WeakPolarHBondContact O-CA 3.37Å; S157-G160 PolarHBondContact O-N 2.93Å; P158-G160 PolarHBondContact O-N 3.13Å; G160-I177 VanDerWaalsContact O-CD1 3.3Å; G160-I177 WeakPolarHBondContact O-CD1 3.43Å
161K97.9Very high98.4Very high114 Ų11426.7 Ų26.750%0.49614%0.143SC..SBendtrans-83.5-33-179.2-62.9-169.9-163.8116.30113.1S157 D159 I177S157-K161 PolarHBondContact OG-N 3.45Å; D159-K161 PolarHBondContact O-N 3.17Å; D159-K161 WeakPolarHBondContact OD1-CB 3.36Å; D159-K161 PolarHBondContact OD1-N 3.38Å; D159-K161 VanDerWaalsContact OD2-CD 3.28Å; D159-K161 WeakPolarHBondContact OD2-CD 3.4Å; D159-K161 WeakPolarHBondContact OD2-CE 3.31Å; D159-K161 WeakPolarHBondContact OD2-CG 3.2Å; D159-K161 IonicContact OD2-NZ 3.76Å; D159-K161 PolarHBondContact OD2-NZ 3.08Å; K161-I177 PolarHBondContact O-N 3.39Å
162Y98.3Very high98.4Very high54 Ų5426.7 Ų26.721%0.21214%0.143CC..EExtended strand (participates in β ladder)trans-123.2146.7-169.8-50.3-66.6000113S157 I174 F175 I177 L183 V219S157-Y162 PolarHBondContact N-O 3.08Å; S157-Y162 PolarHBondContact OG-N 3.07Å; S157-Y162 PolarHBondContact OG-O 2.74Å; Y162-I174 HydrophobicContact CD1-CG2 4.21Å; Y162-I174 HydrophobicContact CG-CG2 4.37Å; Y162-F175 VanDerWaalsContact CA-O 3.23Å; Y162-F175 WeakPolarHBondContact CA-O 3.34Å; Y162-I177 VanDerWaalsContact O-CD1 3.26Å; Y162-I177 WeakPolarHBondContact O-CD1 3.48Å; Y162-L183 HydrophobicContact CD1-CD1 3.78Å; Y162-L183 HydrophobicContact CE1-CD1 3.55Å; Y162-V219 HydrophobicContact CD2-CG1 3.87Å; Y162-V219 HydrophobicContact CE2-CG1 3.97Å; Y162-V219 HydrophobicContact CG-CG1 4.33Å
163L98.7Very high98.4Very high1 Ų126.1 Ų26.11%0.00514%0.14CC..EExtended strand (participates in β ladder)trans-122.1124.8163.2-175.3149.1000108.7A122 V130 I132 L144 A155 Y156 I174 F175 I177A122-L163 HydrophobicContact CB-CD1 3.76Å; V130-L163 HydrophobicContact CB-CD2 4.36Å; V130-L163 HydrophobicContact CG1-CD1 4Å; V130-L163 HydrophobicContact CG1-CD2 3.92Å; V130-L163 HydrophobicContact CG2-CD2 4.05Å; I132-L163 HydrophobicContact CD1-CD1 4.19Å; L144-L163 HydrophobicContact CD1-CB 4.47Å; L144-L163 HydrophobicContact CD1-CD1 4.4Å; L144-L163 HydrophobicContact CD1-CD2 4.22Å; A155-L163 CarbonylContact O-C 3.59Å; A155-L163 WeakPolarHBondContact O-CA 3.37Å; Y156-L163 HydrophobicContact CD1-CD1 4.34Å; Y156-L163 HydrophobicContact CD2-CD1 4.49Å; Y156-L163 HydrophobicContact CE1-CD1 3.85Å; Y156-L163 HydrophobicContact CE2-CD1 4.04Å; L163-I174 WeakPolarHBondContact O-CA 3.37Å; L163-F175 HydrophobicContact CD2-CD2 4.32Å; L163-F175 PolarHBondContact N-O 2.96Å; L163-F175 PolarHBondContact O-N 3.01Å; L163-I177 HydrophobicContact CB-CD1 4.2Å; L163-I177 HydrophobicContact CB-CG1 4.06Å
164A98.6Very high98.3Very high0 Ų026 Ų260%014%0.139CC..EExtended strand (participates in β ladder)trans-98.9146.1172.400000110.7I154 A155 N173 I174 L196 F198 L205I154-A164 CarbonylContact C-O 3.52Å; I154-A164 VanDerWaalsContact CA-O 3.22Å; I154-A164 WeakPolarHBondContact CA-O 3.46Å; A155-A164 PolarHBondContact N-O 3.44Å; A155-A164 PolarHBondContact O-N 3.45Å; A164-N173 CarbonylContact C-O 3.52Å; A164-N173 VanDerWaalsContact CA-O 3.24Å; A164-N173 WeakPolarHBondContact CA-O 3.41Å; A164-I174 HydrophobicContact CB-CG1 4.49Å; A164-L196 HydrophobicContact CB-CD1 3.69Å; A164-L196 HydrophobicContact CB-CD2 4.24Å; A164-F198 HydrophobicContact CB-CE2 3.54Å; A164-F198 HydrophobicContact CB-CZ 3.65Å; A164-L205 HydrophobicContact CB-CD1 3.96Å; A164-L205 HydrophobicContact CB-CD2 3.99Å
165S98.6Very high98.3Very high0 Ų025.4 Ų25.40%014%0.136CC..EExtended strand (participates in β ladder)trans-132.6141.817171.10000111.4S153 I172 N173 L196S153-S165 CarbonylContact O-C 3.51Å; S153-S165 WeakPolarHBondContact O-CA 3.26Å; S165-I172 CarbonylContact O-C 3.56Å; S165-I172 VanDerWaalsContact O-CA 3.23Å; S165-I172 WeakPolarHBondContact O-CA 3.49Å; S165-N173 PolarHBondContact N-O 3.36Å; S165-N173 PolarHBondContact O-N 2.92Å; S165-L196 VanDerWaalsContact C-CD2 3.47Å
166G98.6Very high98.3Very high0 Ų026.5 Ų26.50%014%0.14CC..EExtended strand (participates in β ladder)trans-119.7128.9179.600000110.5L152 S153 L196L152-G166 PolarHBondContact N-O 2.93Å; S153-G166 PolarHBondContact N-O 2.84Å; S153-G166 PolarHBondContact O-N 3.19Å; G166-L196 VanDerWaalsContact N-CD2 3.3Å
167A98.5Very high98.2Very high2 Ų227 Ų272%0.01714%0.144CC..EExtended strand (participates in β ladder)trans-106.8165-171.500000113.8F150 I151 D169 G170 I171 I193F150-A167 CarbonylContact O-C 3.45Å; F150-A167 VanDerWaalsContact O-CA 3.27Å; F150-A167 WeakPolarHBondContact O-CA 3.32Å; I151-A167 HydrophobicContact CD1-CB 4.21Å; A167-D169 VanDerWaalsContact CB-OD1 3.28Å; A167-D169 WeakPolarHBondContact CB-OD1 3.38Å; A167-D169 PolarHBondContact O-N 3.27Å; A167-G170 PolarHBondContact O-N 3.29Å; A167-I171 HydrophobicContact CB-CB 4.46Å; A167-I171 WeakPolarHBondContact CB-O 3.31Å; A167-I171 PolarHBondContact N-O 3.18Å; A167-I193 PolarHBondContact O-N 3.28Å
168I98.3Very high98Very high75 Ų7531.5 Ų31.539%0.38518%0.181SC..THydrogen-bonded Turntrans-62.5-21.5176.8-164.8169.2000113.8K149 F150 L152 P192K149-I168 HydrophobicContact CB-CG2 3.7Å; K149-I168 HydrophobicContact CD-CG2 4.3Å; F150-I168 HydrophobicContact CB-CB 4.16Å; F150-I168 HydrophobicContact CB-CG2 3.87Å; F150-I168 PolarHBondContact O-N 3.24Å; L152-I168 HydrophobicContact CD1-CB 4.07Å; L152-I168 HydrophobicContact CD1-CG1 4.26Å; L152-I168 HydrophobicContact CG-CB 4.42Å; I168-P192 HydrophobicContact CG1-CB 4.4Å; I168-P192 HydrophobicContact CG1-CG 3.94Å; I168-P192 WeakPolarHBondContact O-CA 3.39Å; I168-P192 WeakPolarHBondContact O-CD 3.4Å; I168-P192 VanDerWaalsContact O-CG 3.28Å; I168-P192 WeakPolarHBondContact O-CG 3.24Å
169D97.8Very high98Very high52 Ų5232.2 Ų32.228%0.27819%0.185SC..THydrogen-bonded Turntrans-98.914.3178.455.70.1000113.9K149 A167 I171K149-D169 HydrophobicContact CD-CB 4.06Å; K149-D169 WeakPolarHBondContact CD-OD2 3.26Å; K149-D169 WeakPolarHBondContact CE-OD2 3.48Å; K149-D169 WeakPolarHBondContact CG-OD2 3.16Å; K149-D169 IonicContact NZ-OD2 2.72Å; K149-D169 PolarHBondContact NZ-OD2 3.33Å; A167-D169 VanDerWaalsContact CB-OD1 3.28Å; A167-D169 WeakPolarHBondContact CB-OD1 3.38Å; A167-D169 PolarHBondContact O-N 3.27Å; D169-I171 VanDerWaalsContact C-N 3.3Å; D169-I171 PolarHBondContact O-N 2.99Å; D169-I171 WeakPolarHBondContact OD1-CG1 3.17Å
170G98.2Very high97.9Very high0 Ų030.9 Ų30.90%019%0.185CC..SBendtrans80.79.8175.100000114.6A167 G188 H189 M191 I193A167-G170 PolarHBondContact O-N 3.29Å; G170-G188 PolarHBondContact O-N 2.74Å; G170-H189 WeakPolarHBondContact CA-O 3.26Å; G170-H189 PolarHBondContact O-N 2.82Å; G170-M191 VanDerWaalsContact CA-O 3.28Å; G170-M191 WeakPolarHBondContact CA-O 3.45Å; G170-I193 WeakPolarHBondContact O-CD1 3.34Å
171I98.4Very high97.8Very high35 Ų3536.2 Ų36.218%0.17920%0.201CC..EExtended strand (participates in β ladder)trans-87.9134176.6-56.8-60.5000111.1A167 D169 T185 E187 I193A167-I171 HydrophobicContact CB-CB 4.46Å; A167-I171 WeakPolarHBondContact CB-O 3.31Å; A167-I171 PolarHBondContact N-O 3.18Å; D169-I171 VanDerWaalsContact C-N 3.3Å; D169-I171 PolarHBondContact O-N 2.99Å; D169-I171 WeakPolarHBondContact OD1-CG1 3.17Å; I171-T185 HydrophobicContact CG2-CG2 3.63Å; I171-E187 HydrophobicContact CD1-CB 4.22Å; I171-E187 HydrophobicContact CD1-CG 3.71Å; I171-I193 VanDerWaalsContact O-CD1 3.26Å; I171-I193 WeakPolarHBondContact O-CD1 3.41Å
172I98.6Very high97.8Very high0 Ų034.2 Ų34.20%020%0.195CC..EExtended strand (participates in β ladder)trans-107.2137.2170.9-53.3155.5000108.5S165 T185 L186 I193 L205 T207 Y217S165-I172 CarbonylContact O-C 3.56Å; S165-I172 VanDerWaalsContact O-CA 3.23Å; S165-I172 WeakPolarHBondContact O-CA 3.49Å; I172-T185 CarbonylContact O-C 3.57Å; I172-T185 WeakPolarHBondContact O-CA 3.21Å; I172-L186 HydrophobicContact CB-CB 4.09Å; I172-L186 HydrophobicContact CB-CD1 4.3Å; I172-L186 HydrophobicContact CB-CG 4.4Å; I172-L186 HydrophobicContact CD1-CB 4.36Å; I172-L186 HydrophobicContact CD1-CD1 4.32Å; I172-L186 HydrophobicContact CG2-CD1 4.28Å; I172-L186 PolarHBondContact N-O 2.94Å; I172-L186 PolarHBondContact O-N 3.07Å; I172-I193 HydrophobicContact CD1-CD1 4.37Å; I172-I193 HydrophobicContact CG1-CD1 3.42Å; I172-I193 VanDerWaalsContact CG1-CD1 3.42Å; I172-I193 HydrophobicContact CG1-CG1 4.5Å; I172-L205 HydrophobicContact CG2-CD2 3.83Å; I172-T207 HydrophobicContact CD1-CG2 3.65Å; I172-T207 HydrophobicContact CG1-CG2 4.3Å; I172-Y217 HydrophobicContact CD1-CD2 4.23Å; I172-Y217 HydrophobicContact CD1-CE2 3.53Å
173N98.3Very high97.7Very high4 Ų435.1 Ų35.12%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-120.8140.7170.5-67.4-79.8000110.1T146 A164 S165 F175 L182 H184 T185T146-N173 HydrophobicContact CG2-CB 4Å; A164-N173 CarbonylContact C-O 3.52Å; A164-N173 VanDerWaalsContact CA-O 3.24Å; A164-N173 WeakPolarHBondContact CA-O 3.41Å; S165-N173 PolarHBondContact N-O 3.36Å; S165-N173 PolarHBondContact O-N 2.92Å; N173-F175 HydrophobicContact CB-CD2 4.45Å; N173-F175 HydrophobicContact CB-CE2 3.75Å; N173-F175 HydrophobicContact CB-CZ 4.28Å; N173-L182 HydrophobicContact CB-CD1 3.63Å; N173-L182 WeakPolarHBondContact OD1-CD1 3.41Å; N173-H184 CarbonylContact C-O 3.58Å; N173-H184 WeakPolarHBondContact CA-O 3.45Å; N173-T185 PolarHBondContact OD1-OG1 3.49Å
174I98.2Very high97.7Very high1 Ų137.8 Ų37.81%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-120.4122.3175-55.3177.4000108.2Y162 L163 A164 L183 H184 L186 L205Y162-I174 HydrophobicContact CD1-CG2 4.21Å; Y162-I174 HydrophobicContact CG-CG2 4.37Å; L163-I174 WeakPolarHBondContact O-CA 3.37Å; A164-I174 HydrophobicContact CB-CG1 4.49Å; I174-L183 WeakPolarHBondContact O-CB 3.25Å; I174-L183 PolarHBondContact O-N 3.43Å; I174-H184 HydrophobicContact CB-CB 4.26Å; I174-H184 HydrophobicContact CD1-CB 4.48Å; I174-H184 PolarHBondContact N-O 2.91Å; I174-H184 PolarHBondContact O-N 2.98Å; I174-L186 HydrophobicContact CD1-CD1 4.28Å; I174-L205 HydrophobicContact CD1-CD2 4.31Å
175F98.5Very high97.6Very high2 Ų241.5 Ų41.51%0.00924%0.238CC..EExtended strand (participates in β ladder)trans-106.6144.5179.4-65.2-92.7000111.1L144 T146 Y162 L163 N173 K181 L182L144-F175 HydrophobicContact CB-CD1 3.95Å; L144-F175 HydrophobicContact CB-CD2 4.47Å; L144-F175 HydrophobicContact CB-CE1 3.83Å; L144-F175 HydrophobicContact CB-CE2 4.36Å; L144-F175 HydrophobicContact CB-CG 4.28Å; L144-F175 HydrophobicContact CB-CZ 4.03Å; L144-F175 HydrophobicContact CD1-CB 3.91Å; L144-F175 HydrophobicContact CD1-CD1 4.22Å; L144-F175 HydrophobicContact CD1-CD2 4.15Å; L144-F175 HydrophobicContact CD1-CG 3.85Å; L144-F175 HydrophobicContact CD2-CD1 4.21Å; L144-F175 HydrophobicContact CG-CD1 4.36Å; L144-F175 HydrophobicContact CG-CG 4.47Å; T146-F175 HydrophobicContact CG2-CE2 3.78Å; T146-F175 HydrophobicContact CG2-CZ 3.63Å; Y162-F175 VanDerWaalsContact CA-O 3.23Å; Y162-F175 WeakPolarHBondContact CA-O 3.34Å; L163-F175 HydrophobicContact CD2-CD2 4.32Å; L163-F175 PolarHBondContact N-O 2.96Å; L163-F175 PolarHBondContact O-N 3.01Å; N173-F175 HydrophobicContact CB-CD2 4.45Å; N173-F175 HydrophobicContact CB-CE2 3.75Å; N173-F175 HydrophobicContact CB-CZ 4.28Å; F175-K181 CarbonylContact C-O 3.56Å; F175-K181 VanDerWaalsContact CA-O 3.3Å; F175-K181 WeakPolarHBondContact CA-O 3.44Å; F175-L182 HydrophobicContact CD1-CB 4.07Å; F175-L182 HydrophobicContact CD1-CD1 4.26Å; F175-L182 HydrophobicContact CE1-CB 3.83Å; F175-L182 HydrophobicContact CE1-CD1 3.93Å; F175-L182 HydrophobicContact CE1-CG 4.44Å; F175-L182 HydrophobicContact CE2-CD1 4.2Å; F175-L182 HydrophobicContact CZ-CD1 3.9Å
176D97.6Very high97.5Very high35 Ų3542.2 Ų42.219%0.18724%0.242CC..EExtended strand (participates in β ladder)trans-80.5120.8161.5179.2-82.4000108.8A178 T179 G180 K181 L183D176-A178 PolarHBondContact OD1-N 2.83Å; D176-A178 VanDerWaalsContact OD1-N 3.16Å; D176-T179 WeakPolarHBondContact CB-OG1 3.27Å; D176-T179 VanDerWaalsContact CG-OG1 3.28Å; D176-T179 VanDerWaalsContact OD1-CB 3.31Å; D176-T179 WeakPolarHBondContact OD1-CB 3.27Å; D176-T179 WeakPolarHBondContact OD1-CG2 3.18Å; D176-T179 PolarHBondContact OD1-N 2.83Å; D176-T179 PolarHBondContact OD1-OG1 2.96Å; D176-G180 VanDerWaalsContact O-CA 3.24Å; D176-G180 WeakPolarHBondContact O-CA 3.19Å; D176-G180 PolarHBondContact O-N 2.85Å; D176-K181 PolarHBondContact N-O 2.71Å; D176-K181 PolarHBondContact O-N 3.02Å; D176-L183 HydrophobicContact CB-CD1 3.87Å; D176-L183 HydrophobicContact CB-CD2 3.98Å; D176-L183 HydrophobicContact CB-CG 3.87Å
177I96.5Very high97.4Very high36 Ų3650.7 Ų50.719%0.18528%0.282CS..THydrogen-bonded Turntrans-69.8-40.7-175-70.8165.6000111.3Y156 G160 K161 Y162 L163 T179Y156-I177 HydrophobicContact CD1-CD1 3.37Å; Y156-I177 HydrophobicContact CE1-CD1 3.47Å; Y156-I177 VanDerWaalsContact CE1-CD1 3.47Å; Y156-I177 HydrophobicContact CE1-CG1 4.26Å; G160-I177 VanDerWaalsContact O-CD1 3.3Å; G160-I177 WeakPolarHBondContact O-CD1 3.43Å; K161-I177 PolarHBondContact O-N 3.39Å; Y162-I177 VanDerWaalsContact O-CD1 3.26Å; Y162-I177 WeakPolarHBondContact O-CD1 3.48Å; L163-I177 HydrophobicContact CB-CD1 4.2Å; L163-I177 HydrophobicContact CB-CG1 4.06Å; I177-T179 VanDerWaalsContact C-N 3.3Å; I177-T179 PolarHBondContact O-N 3.48Å
178A95.7Very high96.8Very high96 Ų9651 Ų5179%0.79329%0.285SS*.THydrogen-bonded Turntrans-65.5-34.5-17500000112.6D176D176-A178 PolarHBondContact OD1-N 2.83Å; D176-A178 VanDerWaalsContact OD1-N 3.16Å
179T96.6Very high96.7Very high82 Ų8248.2 Ų48.250%0.50327%0.271SS..THydrogen-bonded Turntrans-103.9-13.9-177.865.10000113.4D176 I177 K181D176-T179 WeakPolarHBondContact CB-OG1 3.27Å; D176-T179 VanDerWaalsContact CG-OG1 3.28Å; D176-T179 VanDerWaalsContact OD1-CB 3.31Å; D176-T179 WeakPolarHBondContact OD1-CB 3.27Å; D176-T179 WeakPolarHBondContact OD1-CG2 3.18Å; D176-T179 PolarHBondContact OD1-N 2.83Å; D176-T179 PolarHBondContact OD1-OG1 2.96Å; I177-T179 VanDerWaalsContact C-N 3.3Å; I177-T179 PolarHBondContact O-N 3.48Å; T179-K181 PolarHBondContact O-N 2.76Å; T179-K181 PolarHBondContact OG1-N 2.92Å
180G95.6Very high96.8Very high33 Ų3350.2 Ų50.234%0.3429%0.294SS..THydrogen-bonded Turntrans66.215.5-173.900000114D176D176-G180 VanDerWaalsContact O-CA 3.24Å; D176-G180 WeakPolarHBondContact O-CA 3.19Å; D176-G180 PolarHBondContact O-N 2.85Å
181K96.8Very high96.8Very high139 Ų13953.8 Ų53.860%0.60431%0.312SS*.EExtended strand (participates in β ladder)trans-90.3139.9-175.5-69.1-178.4179.91780111.4F175 D176 T179 L183F175-K181 CarbonylContact C-O 3.56Å; F175-K181 VanDerWaalsContact CA-O 3.3Å; F175-K181 WeakPolarHBondContact CA-O 3.44Å; D176-K181 PolarHBondContact N-O 2.71Å; D176-K181 PolarHBondContact O-N 3.02Å; T179-K181 PolarHBondContact O-N 2.76Å; T179-K181 PolarHBondContact OG1-N 2.92Å; K181-L183 PolarHBondContact O-N 3.34Å
182L97.6Very high96.8Very high72 Ų7253.2 Ų53.238%0.37731%0.31SS..EExtended strand (participates in β ladder)trans-68.1117.1165.8-179.362.3000109.2N173 F175 H184N173-L182 HydrophobicContact CB-CD1 3.63Å; N173-L182 WeakPolarHBondContact OD1-CD1 3.41Å; F175-L182 HydrophobicContact CD1-CB 4.07Å; F175-L182 HydrophobicContact CD1-CD1 4.26Å; F175-L182 HydrophobicContact CE1-CB 3.83Å; F175-L182 HydrophobicContact CE1-CD1 3.93Å; F175-L182 HydrophobicContact CE1-CG 4.44Å; F175-L182 HydrophobicContact CE2-CD1 4.2Å; F175-L182 HydrophobicContact CZ-CD1 3.9Å; L182-H184 WeakPolarHBondContact CD1-O 3.32Å
183L97.1Very high96.8Very high72 Ų7253.2 Ų53.238%0.37731%0.31SS..EExtended strand (participates in β ladder)trans-89.1-48.1177.7-64.3-178.6000111.4Y162 I174 D176 K181Y162-L183 HydrophobicContact CD1-CD1 3.78Å; Y162-L183 HydrophobicContact CE1-CD1 3.55Å; I174-L183 WeakPolarHBondContact O-CB 3.25Å; I174-L183 PolarHBondContact O-N 3.43Å; D176-L183 HydrophobicContact CB-CD1 3.87Å; D176-L183 HydrophobicContact CB-CD2 3.98Å; D176-L183 HydrophobicContact CB-CG 3.87Å; K181-L183 PolarHBondContact O-N 3.34Å
184H97Very high96.8Very high58 Ų5856 Ų5627%0.26932%0.32SS..EExtended strand (participates in β ladder)trans-138.1143.3-173.5-56.7-58.8000111.5N173 I174 L182 L186 A222N173-H184 CarbonylContact C-O 3.58Å; N173-H184 WeakPolarHBondContact CA-O 3.45Å; I174-H184 HydrophobicContact CB-CB 4.26Å; I174-H184 HydrophobicContact CD1-CB 4.48Å; I174-H184 PolarHBondContact N-O 2.91Å; I174-H184 PolarHBondContact O-N 2.98Å; L182-H184 WeakPolarHBondContact CD1-O 3.32Å; H184-L186 HydrophobicContact CB-CD2 4.3Å; H184-A222 HydrophobicContact CB-CB 3.97Å; H184-A222 VanDerWaalsContact CG-CB 3.42Å; H184-A222 WeakPolarHBondContact ND1-CB 3.18Å
185T97.1Very high96.9Very high77 Ų7756.3 Ų56.347%0.47232%0.323SS..EExtended strand (participates in β ladder)trans-122.7121.2166.4-60.70000107.1I171 I172 N173I171-T185 HydrophobicContact CG2-CG2 3.63Å; I172-T185 CarbonylContact O-C 3.57Å; I172-T185 WeakPolarHBondContact O-CA 3.21Å; N173-T185 PolarHBondContact OD1-OG1 3.49Å
186L97.3Very high96.9Very high16 Ų1656.6 Ų56.68%0.08433%0.325CS..EExtended strand (participates in β ladder)trans-112.6121.2-177.5-42.6173.5000109.3I172 I174 H184 G188 Y217 A222I172-L186 HydrophobicContact CB-CB 4.09Å; I172-L186 HydrophobicContact CB-CD1 4.3Å; I172-L186 HydrophobicContact CB-CG 4.4Å; I172-L186 HydrophobicContact CD1-CB 4.36Å; I172-L186 HydrophobicContact CD1-CD1 4.32Å; I172-L186 HydrophobicContact CG2-CD1 4.28Å; I172-L186 PolarHBondContact N-O 2.94Å; I172-L186 PolarHBondContact O-N 3.07Å; I174-L186 HydrophobicContact CD1-CD1 4.28Å; H184-L186 HydrophobicContact CB-CD2 4.3Å; L186-G188 VanDerWaalsContact C-N 3.33Å; L186-G188 PolarHBondContact O-N 3.47Å; L186-G188 VanDerWaalsContact O-N 3.15Å; L186-Y217 HydrophobicContact CD1-CD1 3.76Å; L186-Y217 HydrophobicContact CD1-CD2 4.42Å; L186-Y217 HydrophobicContact CD1-CE1 4.1Å; L186-Y217 HydrophobicContact CD1-CG 3.94Å; L186-A222 HydrophobicContact CD2-CB 3.88Å; L186-A222 WeakPolarHBondContact CD2-O 3.26Å
187E95.5Very high96.9Very high178 Ų17856.3 Ų56.383%0.83232%0.324SS*.EExtended strand (participates in β ladder)trans-84.581.4169.3-57.8-169.2169.900108.4I171I171-E187 HydrophobicContact CD1-CB 4.22Å; I171-E187 HydrophobicContact CD1-CG 3.71Å
188G85.4Confident97Very high9 Ų954.9 Ų54.99%0.09332%0.317CS..  trans-96.7-47.2-16400000114.6G170 L186 K215 Y217G170-G188 PolarHBondContact O-N 2.74Å; L186-G188 VanDerWaalsContact C-N 3.33Å; L186-G188 PolarHBondContact O-N 3.47Å; L186-G188 VanDerWaalsContact O-N 3.15Å; G188-K215 VanDerWaalsContact O-CD 3.29Å; G188-K215 WeakPolarHBondContact O-CD 3.43Å; G188-K215 WeakPolarHBondContact O-CE 3.28Å; G188-K215 PolarHBondContact O-NZ 3.2Å; G188-Y217 WeakPolarHBondContact CA-OH 3.43Å
189H98.2Very high97.2Very high16 Ų1650.3 Ų50.37%0.07428%0.279CS..  trans-118.9154-170.6-77.1-82.7000111.4G170 M191 I193 T207 S209 D211 Y213G170-H189 WeakPolarHBondContact CA-O 3.26Å; G170-H189 PolarHBondContact O-N 2.82Å; H189-M191 VanDerWaalsContact C-N 3.32Å; H189-I193 HydrophobicContact CB-CG1 4.22Å; H189-T207 PolarHBondContact NE2-OG1 2.79Å; H189-S209 WeakPolarHBondContact ND1-CB 3.43Å; H189-D211 WeakPolarHBondContact CA-OD2 3.1Å; H189-D211 WeakPolarHBondContact CB-OD2 3.33Å; H189-D211 IonicContact CE1-OD1 3.88Å; H189-D211 IonicContact CE1-OD2 3.5Å; H189-D211 IonicContact CG-OD2 2.72Å; H189-D211 VanDerWaalsContact ND1-CG 3.29Å; H189-D211 IonicContact ND1-OD1 3.32Å; H189-D211 PolarHBondContact ND1-OD1 2.88Å; H189-D211 VanDerWaalsContact ND1-OD1 3.08Å; H189-D211 IonicContact ND1-OD2 3.43Å; H189-D211 PolarHBondContact ND1-OD2 2.72Å; H189-Y213 PolarHBondContact CE1-O 2.88Å
190A98.3Very high97.2Very high93 Ų9348.8 Ų48.877%0.76927%0.27SS*.SBendtrans-85-11.1177.700000112.9D211A190-D211 HydrophobicContact CB-CB 4.47Å; A190-D211 PolarHBondContact N-OD2 2.86Å; A190-D211 VanDerWaalsContact N-OD2 3.13Å
191M98.7Very high97.4Very high76 Ų7650.6 Ų50.637%0.37427%0.272SS..SBendtrans-141.4172.1-170.9-66.6-164.86800109.8G170 H189 S209 D210 D211G170-M191 VanDerWaalsContact CA-O 3.28Å; G170-M191 WeakPolarHBondContact CA-O 3.45Å; H189-M191 VanDerWaalsContact C-N 3.32Å; M191-S209 PolarHBondContact O-OG 2.82Å; M191-S209 VanDerWaalsContact O-OG 3.07Å; M191-D210 HydrophobicContact CB-CB 3.91Å; M191-D210 HydrophobicContact CE-CB 3.99Å; M191-D211 HydrophobicContact CB-CB 3.9Å; M191-D211 HydrophobicContact CG-CB 3.97Å; M191-D211 HydrophobicContact SD-CB 4.34Å
192P98.6Very high97.4Very high23 Ų2344.1 Ų44.115%0.14924%0.244CC..  trans-48.1141.5-178.3-3133.4000114.9L152 I168 S209 D210L152-P192 HydrophobicContact CD1-CB 3.64Å; I168-P192 HydrophobicContact CG1-CB 4.4Å; I168-P192 HydrophobicContact CG1-CG 3.94Å; I168-P192 WeakPolarHBondContact O-CA 3.39Å; I168-P192 WeakPolarHBondContact O-CD 3.4Å; I168-P192 VanDerWaalsContact O-CG 3.28Å; I168-P192 WeakPolarHBondContact O-CG 3.24Å; P192-S209 WeakPolarHBondContact O-CA 3.46Å; P192-S209 VanDerWaalsContact O-CB 3.27Å; P192-S209 WeakPolarHBondContact O-CB 3.39Å; P192-S209 PolarHBondContact O-OG 2.94Å; P192-D210 PolarHBondContact O-N 3.14Å; P192-D210 VanDerWaalsContact O-N 3.07Å
193I98.7Very high97.4Very high0 Ų044.4 Ų44.40%024%0.244CC..EExtended strand (participates in β ladder)trans-94.198.6173.6-61150.2000109.1L152 S153 A167 G170 I171 I172 H189 S195 L196 A208L152-I193 WeakPolarHBondContact CB-O 3.38Å; S153-I193 PolarHBondContact OG-O 3.26Å; A167-I193 PolarHBondContact O-N 3.28Å; G170-I193 WeakPolarHBondContact O-CD1 3.34Å; I171-I193 VanDerWaalsContact O-CD1 3.26Å; I171-I193 WeakPolarHBondContact O-CD1 3.41Å; I172-I193 HydrophobicContact CD1-CD1 4.37Å; I172-I193 HydrophobicContact CG1-CD1 3.42Å; I172-I193 VanDerWaalsContact CG1-CD1 3.42Å; I172-I193 HydrophobicContact CG1-CG1 4.5Å; H189-I193 HydrophobicContact CB-CG1 4.22Å; I193-S195 VanDerWaalsContact C-N 3.35Å; I193-L196 HydrophobicContact CG2-CD2 4.43Å; I193-A208 CarbonylContact C-O 3.58Å; I193-A208 WeakPolarHBondContact CA-O 3.31Å
194R98.7Very high97.5Very high61 Ų6142.9 Ų42.923%0.2324%0.235CC..EExtended strand (participates in β ladder)trans-69-33.5-176.4-70-83.8179.7-157.3-7.1112.8A208 D210 V235 L236R194-A208 PolarHBondContact N-O 3.43Å; R194-D210 WeakPolarHBondContact CG-OD1 3.31Å; R194-D210 IonicContact CZ-OD1 3.09Å; R194-D210 IonicContact CZ-OD2 3.3Å; R194-D210 IonicContact NE-OD1 3.83Å; R194-D210 PolarHBondContact NE-OD1 3.17Å; R194-D210 IonicContact NE-OD2 3.09Å; R194-D210 PolarHBondContact NE-OD2 3.36Å; R194-D210 IonicContact NH2-OD1 3.68Å; R194-D210 PolarHBondContact NH2-OD1 2.76Å; R194-D210 IonicContact NH2-OD2 4Å; R194-D210 PolarHBondContact NH2-OD2 3.2Å; R194-V235 WeakPolarHBondContact CB-O 3.41Å; R194-L236 WeakPolarHBondContact CB-O 3.01Å; R194-L236 HydrophobicContact CG-CD2 4.08Å
195S98.8Very high97.6Very high9 Ų940.1 Ų40.16%0.06322%0.223CC..EExtended strand (participates in β ladder)trans-156151-175.5-174.80000111I193 A208 N237 V238I193-S195 VanDerWaalsContact C-N 3.35Å; S195-A208 PolarHBondContact N-O 2.69Å; S195-A208 PolarHBondContact O-N 3.29Å; S195-N237 PolarHBondContact OG-ND2 3.15Å; S195-V238 PolarHBondContact OG-N 3Å
196L98.8Very high97.7Very high8 Ų836.4 Ų36.44%0.04220%0.2CC..EExtended strand (participates in β ladder)trans-148.4153.6171.658.281.1000109.8A155 A164 S165 G166 I193 L205 V206 T207A155-L196 HydrophobicContact CB-CD1 3.38Å; A164-L196 HydrophobicContact CB-CD1 3.69Å; A164-L196 HydrophobicContact CB-CD2 4.24Å; S165-L196 VanDerWaalsContact C-CD2 3.47Å; G166-L196 VanDerWaalsContact N-CD2 3.3Å; I193-L196 HydrophobicContact CG2-CD2 4.43Å; L196-L205 HydrophobicContact CB-CD1 4.29Å; L196-L205 HydrophobicContact CD1-CD1 4.14Å; L196-V206 CarbonylContact C-O 3.57Å; L196-V206 WeakPolarHBondContact CA-O 3.41Å; L196-T207 HydrophobicContact CB-CG2 3.82Å
197T98.8Very high97.7Very high28 Ų2835.7 Ų35.717%0.17220%0.196CC..EExtended strand (participates in β ladder)trans-153.7141.9-178.7-173.70000110.2L205 V206 V238 F240T197-L205 WeakPolarHBondContact O-CD1 3.2Å; T197-V206 HydrophobicContact CG2-CB 4.07Å; T197-V206 PolarHBondContact N-O 3.35Å; T197-V206 PolarHBondContact O-N 2.72Å; T197-V238 HydrophobicContact CG2-CB 4.08Å; T197-V238 HydrophobicContact CG2-CG2 3.87Å; T197-F240 HydrophobicContact CG2-CD2 3.98Å
198F98.8Very high97.9Very high7 Ų727.2 Ų27.23%0.03116%0.157CC..EExtended strand (participates in β ladder)trans-83.5149.5172.2-75.8-87.6000110.5A155 Y156 A164 L204 L205 V219 F240A155-F198 HydrophobicContact CB-CD2 3.93Å; A155-F198 HydrophobicContact CB-CE2 4.29Å; A155-F198 WeakPolarHBondContact O-CE2 3.23Å; Y156-F198 WeakPolarHBondContact O-CD2 3.49Å; A164-F198 HydrophobicContact CB-CE2 3.54Å; A164-F198 HydrophobicContact CB-CZ 3.65Å; F198-L204 CarbonylContact C-O 3.48Å; F198-L204 VanDerWaalsContact CA-O 3.31Å; F198-L204 WeakPolarHBondContact CA-O 3.35Å; F198-L205 HydrophobicContact CD1-CD1 4.21Å; F198-L205 HydrophobicContact CD2-CD1 4.08Å; F198-L205 HydrophobicContact CE1-CD1 4.22Å; F198-L205 HydrophobicContact CE2-CD1 4.09Å; F198-L205 HydrophobicContact CG-CD1 4.15Å; F198-L205 HydrophobicContact CZ-CD1 4.16Å; F198-V219 HydrophobicContact CD1-CG2 3.81Å; F198-V219 HydrophobicContact CE1-CB 4.48Å; F198-V219 HydrophobicContact CE1-CG1 3.99Å; F198-V219 HydrophobicContact CE1-CG2 3.6Å; F198-F240 WeakPolarHBondContact O-CD2 3.27Å
199S98.5Very high98.5Very high0 Ų026.8 Ų26.80%015%0.152CC..  trans-62.8151.6165.2550000111.3D201 S202 Q203 L204 F240 D244S199-D201 WeakPolarHBondContact CB-OD1 3.49Å; S199-D201 PolarHBondContact O-N 2.74Å; S199-D201 PolarHBondContact OG-OD1 3.34Å; S199-S202 WeakPolarHBondContact O-CA 3.17Å; S199-S202 PolarHBondContact O-N 3.43Å; S199-Q203 PolarHBondContact OG-N 3.14Å; S199-L204 PolarHBondContact N-O 2.78Å; S199-L204 PolarHBondContact OG-N 3.42Å; S199-L204 PolarHBondContact OG-O 2.67Å; S199-F240 VanDerWaalsContact CA-CD2 3.41Å; S199-F240 VanDerWaalsContact CA-CE2 3.48Å; S199-D244 WeakPolarHBondContact CB-OD1 3.38Å
200P98.1Very high98.6Very high49 Ų4926.4 Ų26.432%0.31815%0.151SC..THydrogen-bonded Turntrans-47.2-39.5172.3-3132.2000114.4S202 C241 D244P200-S202 PolarHBondContact O-N 3.4Å; P200-C241 VanDerWaalsContact CG-O 3.25Å; P200-C241 WeakPolarHBondContact CG-O 3.25Å; P200-D244 HydrophobicContact CB-CB 4.27Å; P200-D244 WeakPolarHBondContact CD-OD1 3.3Å; P200-D244 HydrophobicContact CG-CB 4.18Å
201D98Very high98.6Very high71 Ų7123.4 Ų23.438%0.3812%0.122SC..THydrogen-bonded Turntrans-790.3176.373.8-3.9000114.9S199 Q203 D244S199-D201 WeakPolarHBondContact CB-OD1 3.49Å; S199-D201 PolarHBondContact O-N 2.74Å; S199-D201 PolarHBondContact OG-OD1 3.34Å; D201-Q203 HydrophobicContact CB-CG 4.27Å; D201-Q203 VanDerWaalsContact CG-CG 3.5Å; D201-Q203 PolarHBondContact O-N 3.32Å; D201-Q203 PolarHBondContact O-NE2 3.41Å; D201-Q203 WeakPolarHBondContact OD1-CB 3.44Å; D201-Q203 PolarHBondContact OD1-N 3.09Å; D201-Q203 VanDerWaalsContact OD2-CG 3.24Å; D201-Q203 WeakPolarHBondContact OD2-CG 3.29Å; D201-D244 VanDerWaalsContact CB-OD2 3.31Å; D201-D244 WeakPolarHBondContact CB-OD2 3.46Å; D201-D244 VanDerWaalsContact CG-OD2 3.27Å; D201-D244 PolarHBondContact N-OD1 2.9Å
202S98.1Very high98.6Very high3 Ų320.4 Ų20.42%0.02111%0.11CC..SBendtrans6112.2-177.3-51.30000115.3P158 D159 S199 P200P158-S202 VanDerWaalsContact CD-OG 3.29Å; P158-S202 WeakPolarHBondContact CD-OG 3.29Å; D159-S202 PolarHBondContact N-OG 3.11Å; S199-S202 WeakPolarHBondContact O-CA 3.17Å; S199-S202 PolarHBondContact O-N 3.43Å; P200-S202 PolarHBondContact O-N 3.4Å
203Q98Very high98.6Very high79 Ų7924.3 Ų24.337%0.36912%0.123SC..SBendtrans-87.1-26-177.7-58.6-49.4-61.200113.4S199 D201 V219S199-Q203 PolarHBondContact OG-N 3.14Å; D201-Q203 HydrophobicContact CB-CG 4.27Å; D201-Q203 VanDerWaalsContact CG-CG 3.5Å; D201-Q203 PolarHBondContact O-N 3.32Å; D201-Q203 PolarHBondContact O-NE2 3.41Å; D201-Q203 WeakPolarHBondContact OD1-CB 3.44Å; D201-Q203 PolarHBondContact OD1-N 3.09Å; D201-Q203 VanDerWaalsContact OD2-CG 3.24Å; D201-Q203 WeakPolarHBondContact OD2-CG 3.29Å; Q203-V219 WeakPolarHBondContact O-CB 2.96Å; Q203-V219 WeakPolarHBondContact O-CG2 3.3Å; Q203-V219 PolarHBondContact O-N 3.02Å
204L98.4Very high98.6Very high39 Ų3924.4 Ų24.420%0.20412%0.123CC..EExtended strand (participates in β ladder)trans-116.4147.5-178.3-58177.3000111.6F198 S199 I216 Y217 F240 V261F198-L204 CarbonylContact C-O 3.48Å; F198-L204 VanDerWaalsContact CA-O 3.31Å; F198-L204 WeakPolarHBondContact CA-O 3.35Å; S199-L204 PolarHBondContact N-O 2.78Å; S199-L204 PolarHBondContact OG-N 3.42Å; S199-L204 PolarHBondContact OG-O 2.67Å; L204-I216 HydrophobicContact CB-CG2 4.24Å; L204-I216 HydrophobicContact CD1-CG2 4.2Å; L204-I216 HydrophobicContact CD2-CG2 4.18Å; L204-I216 HydrophobicContact CG-CG2 4.45Å; L204-Y217 CarbonylContact C-O 3.58Å; L204-Y217 VanDerWaalsContact CA-O 3.26Å; L204-Y217 WeakPolarHBondContact CA-O 3.31Å; L204-F240 HydrophobicContact CB-CZ 4.47Å; L204-F240 HydrophobicContact CD1-CZ 4.5Å; L204-V261 HydrophobicContact CD1-CG1 3.61Å
205L98.6Very high98.6Very high0 Ų023.2 Ų23.20%012%0.12CC..EExtended strand (participates in β ladder)trans-119119.5167.7-177.667.6000108.8A164 I172 I174 L196 T197 F198 T207 I216 Y217 V219A164-L205 HydrophobicContact CB-CD1 3.96Å; A164-L205 HydrophobicContact CB-CD2 3.99Å; I172-L205 HydrophobicContact CG2-CD2 3.83Å; I174-L205 HydrophobicContact CD1-CD2 4.31Å; L196-L205 HydrophobicContact CB-CD1 4.29Å; L196-L205 HydrophobicContact CD1-CD1 4.14Å; T197-L205 WeakPolarHBondContact O-CD1 3.2Å; F198-L205 HydrophobicContact CD1-CD1 4.21Å; F198-L205 HydrophobicContact CD2-CD1 4.08Å; F198-L205 HydrophobicContact CE1-CD1 4.22Å; F198-L205 HydrophobicContact CE2-CD1 4.09Å; F198-L205 HydrophobicContact CG-CD1 4.15Å; F198-L205 HydrophobicContact CZ-CD1 4.16Å; L205-T207 HydrophobicContact CD2-CG2 4.13Å; L205-T207 HydrophobicContact CG-CG2 4.04Å; L205-I216 CarbonylContact O-C 3.6Å; L205-I216 WeakPolarHBondContact O-CA 3.38Å; L205-Y217 PolarHBondContact N-O 3.26Å; L205-Y217 PolarHBondContact O-N 3.47Å; L205-V219 HydrophobicContact CB-CG2 4.05Å
206V98.7Very high98.6Very high0 Ų023 Ų230%012%0.118CC..EExtended strand (participates in β ladder)trans-98132.4173174.10000108.6L196 T197 I214 K215 I216 V238 F240 F247L196-V206 CarbonylContact C-O 3.57Å; L196-V206 WeakPolarHBondContact CA-O 3.41Å; T197-V206 HydrophobicContact CG2-CB 4.07Å; T197-V206 PolarHBondContact N-O 3.35Å; T197-V206 PolarHBondContact O-N 2.72Å; V206-I214 HydrophobicContact CG1-CG2 3.65Å; V206-K215 CarbonylContact C-O 3.6Å; V206-K215 WeakPolarHBondContact CA-O 3.33Å; V206-I216 HydrophobicContact CG2-CG1 4.17Å; V206-I216 HydrophobicContact CG2-CG2 4.4Å; V206-V238 HydrophobicContact CG1-CB 4.05Å; V206-V238 HydrophobicContact CG1-CG1 3.87Å; V206-V238 HydrophobicContact CG1-CG2 4.19Å; V206-F240 HydrophobicContact CB-CE2 4.14Å; V206-F240 HydrophobicContact CG2-CD2 4.07Å; V206-F240 HydrophobicContact CG2-CE2 3.31Å; V206-F240 HydrophobicContact CG2-CZ 3.89Å; V206-F247 HydrophobicContact CG1-CD2 4.04Å; V206-F247 HydrophobicContact CG1-CE2 4.02Å; V206-F247 HydrophobicContact CG1-CG 4.45Å; V206-F247 HydrophobicContact CG1-CZ 4.4Å; V206-F247 HydrophobicContact CG2-CD1 4.38Å
207T98.9Very high98.5Very high0 Ų023.1 Ų23.10%012%0.118CC..EExtended strand (participates in β ladder)trans-127.6144.8179.963.20000111.4I172 H189 L196 L205 I214 K215 Y217I172-T207 HydrophobicContact CD1-CG2 3.65Å; I172-T207 HydrophobicContact CG1-CG2 4.3Å; H189-T207 PolarHBondContact NE2-OG1 2.79Å; L196-T207 HydrophobicContact CB-CG2 3.82Å; L205-T207 HydrophobicContact CD2-CG2 4.13Å; L205-T207 HydrophobicContact CG-CG2 4.04Å; T207-I214 CarbonylContact O-C 3.48Å; T207-I214 WeakPolarHBondContact O-CA 3.38Å; T207-K215 PolarHBondContact N-O 3.41Å; T207-K215 PolarHBondContact O-N 2.82Å; T207-K215 PolarHBondContact OG1-O 2.91Å; T207-Y217 HydrophobicContact CG2-CD2 4.34Å; T207-Y217 HydrophobicContact CG2-CE2 4.18Å
208A98.8Very high98.5Very high0 Ų023.5 Ų23.50%012%0.119CC..EExtended strand (participates in β ladder)trans-125.2138.9-179.900000110.9I193 R194 S195 V235 V238I193-A208 CarbonylContact C-O 3.58Å; I193-A208 WeakPolarHBondContact CA-O 3.31Å; R194-A208 PolarHBondContact N-O 3.43Å; S195-A208 PolarHBondContact N-O 2.69Å; S195-A208 PolarHBondContact O-N 3.29Å; A208-V235 HydrophobicContact CB-CB 3.84Å; A208-V235 HydrophobicContact CB-CG1 3.53Å; A208-V238 HydrophobicContact CB-CB 4.47Å; A208-V238 HydrophobicContact CB-CG1 3.76Å; A208-V238 HydrophobicContact CB-CG2 4.04Å
209S98.9Very high98.4Very high0 Ų023.4 Ų23.40%012%0.119CC..EExtended strand (participates in β ladder)trans-141.2158.8-171.1177.90000113.9H189 M191 P192 D211 G212 Y213 V235H189-S209 WeakPolarHBondContact ND1-CB 3.43Å; M191-S209 PolarHBondContact O-OG 2.82Å; M191-S209 VanDerWaalsContact O-OG 3.07Å; P192-S209 WeakPolarHBondContact O-CA 3.46Å; P192-S209 VanDerWaalsContact O-CB 3.27Å; P192-S209 WeakPolarHBondContact O-CB 3.39Å; P192-S209 PolarHBondContact O-OG 2.94Å; S209-D211 VanDerWaalsContact CB-OD1 3.27Å; S209-D211 WeakPolarHBondContact CB-OD1 3.44Å; S209-D211 PolarHBondContact O-N 3.19Å; S209-D211 PolarHBondContact OG-N 2.53Å; S209-D211 VanDerWaalsContact OG-N 3.17Å; S209-D211 PolarHBondContact OG-OD1 3.39Å; S209-G212 PolarHBondContact O-N 2.84Å; S209-G212 VanDerWaalsContact O-N 3.11Å; S209-Y213 PolarHBondContact N-O 3.2Å; S209-V235 PolarHBondContact N-O 2.7Å; S209-V235 PolarHBondContact O-N 3.39Å
210D98.8Very high98.1Very high9 Ų929.3 Ų29.35%0.04815%0.146CC..THydrogen-bonded Turntrans-64-9.7168.2-70.4-4.8000113.3M191 P192 R194 G212 W234M191-D210 HydrophobicContact CB-CB 3.91Å; M191-D210 HydrophobicContact CE-CB 3.99Å; P192-D210 PolarHBondContact O-N 3.14Å; P192-D210 VanDerWaalsContact O-N 3.07Å; R194-D210 WeakPolarHBondContact CG-OD1 3.31Å; R194-D210 IonicContact CZ-OD1 3.09Å; R194-D210 IonicContact CZ-OD2 3.3Å; R194-D210 IonicContact NE-OD1 3.83Å; R194-D210 PolarHBondContact NE-OD1 3.17Å; R194-D210 IonicContact NE-OD2 3.09Å; R194-D210 PolarHBondContact NE-OD2 3.36Å; R194-D210 IonicContact NH2-OD1 3.68Å; R194-D210 PolarHBondContact NH2-OD1 2.76Å; R194-D210 IonicContact NH2-OD2 4Å; R194-D210 PolarHBondContact NH2-OD2 3.2Å; D210-G212 PolarHBondContact O-N 3.49Å; D210-W234 HydrophobicContact CB-CB 4.37Å; D210-W234 HydrophobicContact CB-CD2 4.16Å; D210-W234 HydrophobicContact CB-CG 3.87Å; D210-W234 PolarHBondContact O-NE1 2.9Å
211D98.5Very high97.9Very high29 Ų2932.7 Ų32.716%0.15516%0.158CC..THydrogen-bonded Turntrans-75.4-1.7170.564.417.4000113.1H189 A190 M191 S209 Y213H189-D211 WeakPolarHBondContact CA-OD2 3.1Å; H189-D211 WeakPolarHBondContact CB-OD2 3.33Å; H189-D211 IonicContact CE1-OD1 3.88Å; H189-D211 IonicContact CE1-OD2 3.5Å; H189-D211 IonicContact CG-OD2 2.72Å; H189-D211 VanDerWaalsContact ND1-CG 3.29Å; H189-D211 IonicContact ND1-OD1 3.32Å; H189-D211 PolarHBondContact ND1-OD1 2.88Å; H189-D211 VanDerWaalsContact ND1-OD1 3.08Å; H189-D211 IonicContact ND1-OD2 3.43Å; H189-D211 PolarHBondContact ND1-OD2 2.72Å; A190-D211 HydrophobicContact CB-CB 4.47Å; A190-D211 PolarHBondContact N-OD2 2.86Å; A190-D211 VanDerWaalsContact N-OD2 3.13Å; M191-D211 HydrophobicContact CB-CB 3.9Å; M191-D211 HydrophobicContact CG-CB 3.97Å; M191-D211 HydrophobicContact SD-CB 4.34Å; S209-D211 VanDerWaalsContact CB-OD1 3.27Å; S209-D211 WeakPolarHBondContact CB-OD1 3.44Å; S209-D211 PolarHBondContact O-N 3.19Å; S209-D211 PolarHBondContact OG-N 2.53Å; S209-D211 VanDerWaalsContact OG-N 3.17Å; S209-D211 PolarHBondContact OG-OD1 3.39Å; D211-Y213 VanDerWaalsContact C-N 3.29Å; D211-Y213 HydrophobicContact CB-CD2 4.11Å; D211-Y213 WeakPolarHBondContact O-CD2 3.29Å; D211-Y213 VanDerWaalsContact O-CE2 3.31Å; D211-Y213 WeakPolarHBondContact O-CE2 3.04Å; D211-Y213 WeakPolarHBondContact OD1-CB 3.12Å; D211-Y213 WeakPolarHBondContact OD1-CD2 3.25Å; D211-Y213 PolarHBondContact OD1-N 2.87Å
212G98.4Very high97.8Very high13 Ų1330.4 Ų30.413%0.13415%0.149CC..SBendtrans82.14.9178.400000113.9S209 D210 S233S209-G212 PolarHBondContact O-N 2.84Å; S209-G212 VanDerWaalsContact O-N 3.11Å; D210-G212 PolarHBondContact O-N 3.49Å; G212-S233 WeakPolarHBondContact CA-O 3.1Å
213Y98.7Very high97.7Very high106 Ų10634.3 Ų34.342%0.41617%0.17SC..  trans-106.9152.4-179.9-61.2-80.6000112.5H189 S209 D211 T227H189-Y213 PolarHBondContact CE1-O 2.88Å; S209-Y213 PolarHBondContact N-O 3.2Å; D211-Y213 VanDerWaalsContact C-N 3.29Å; D211-Y213 HydrophobicContact CB-CD2 4.11Å; D211-Y213 WeakPolarHBondContact O-CD2 3.29Å; D211-Y213 VanDerWaalsContact O-CE2 3.31Å; D211-Y213 WeakPolarHBondContact O-CE2 3.04Å; D211-Y213 WeakPolarHBondContact OD1-CB 3.12Å; D211-Y213 WeakPolarHBondContact OD1-CD2 3.25Å; D211-Y213 PolarHBondContact OD1-N 2.87Å; Y213-T227 HydrophobicContact CD1-CG2 3.73Å; Y213-T227 HydrophobicContact CG-CG2 4.09Å
214I98.9Very high97.7Very high2 Ų234.4 Ų34.41%0.0117%0.172CC..EExtended strand (participates in β ladder)trans-105.8135.5162.2-65.9148.5000107.6V206 T207 T227 L228 V235 V238 F247 W259V206-I214 HydrophobicContact CG1-CG2 3.65Å; T207-I214 CarbonylContact O-C 3.48Å; T207-I214 WeakPolarHBondContact O-CA 3.38Å; I214-T227 CarbonylContact O-C 3.52Å; I214-T227 WeakPolarHBondContact O-CA 3.42Å; I214-L228 HydrophobicContact CB-CB 4.15Å; I214-L228 PolarHBondContact N-O 2.95Å; I214-L228 PolarHBondContact O-N 2.95Å; I214-V235 HydrophobicContact CD1-CG1 4.09Å; I214-V235 HydrophobicContact CG1-CB 4.43Å; I214-V235 HydrophobicContact CG1-CG1 3.84Å; I214-V235 HydrophobicContact CG1-CG2 4.23Å; I214-V238 HydrophobicContact CG1-CG1 4.43Å; I214-F247 HydrophobicContact CD1-CE2 4.17Å; I214-F247 HydrophobicContact CG2-CE2 3.87Å; I214-F247 HydrophobicContact CG2-CZ 3.87Å; I214-W259 HydrophobicContact CD1-CH2 4.44Å; I214-W259 HydrophobicContact CD1-CZ2 3.66Å
215K98.7Very high97.6Very high36 Ų3634.1 Ų34.116%0.15718%0.175CC..EExtended strand (participates in β ladder)trans-120.8145.4175-67.8-174.8-178.9-142.80110.8G188 V206 T207 Y217 L224 G226 T227G188-K215 VanDerWaalsContact O-CD 3.29Å; G188-K215 WeakPolarHBondContact O-CD 3.43Å; G188-K215 WeakPolarHBondContact O-CE 3.28Å; G188-K215 PolarHBondContact O-NZ 3.2Å; V206-K215 CarbonylContact C-O 3.6Å; V206-K215 WeakPolarHBondContact CA-O 3.33Å; T207-K215 PolarHBondContact N-O 3.41Å; T207-K215 PolarHBondContact O-N 2.82Å; T207-K215 PolarHBondContact OG1-O 2.91Å; K215-Y217 HydrophobicContact CB-CD2 4.44Å; K215-Y217 HydrophobicContact CB-CE2 3.59Å; K215-Y217 VanDerWaalsContact CD-OH 3.25Å; K215-Y217 WeakPolarHBondContact CD-OH 3.37Å; K215-L224 HydrophobicContact CB-CD1 3.8Å; K215-L224 HydrophobicContact CD-CD1 3.95Å; K215-L224 HydrophobicContact CG-CD1 4.04Å; K215-G226 WeakPolarHBondContact CA-O 3.35Å; K215-T227 HydrophobicContact CG-CG2 4.15Å
216I98.5Very high97.5Very high5 Ų534.4 Ų34.43%0.02618%0.178CC..EExtended strand (participates in β ladder)trans-119126.3178-48.3-175.6000107.2L204 L205 V206 A225 G226 L228 F247L204-I216 HydrophobicContact CB-CG2 4.24Å; L204-I216 HydrophobicContact CD1-CG2 4.2Å; L204-I216 HydrophobicContact CD2-CG2 4.18Å; L204-I216 HydrophobicContact CG-CG2 4.45Å; L205-I216 CarbonylContact O-C 3.6Å; L205-I216 WeakPolarHBondContact O-CA 3.38Å; V206-I216 HydrophobicContact CG2-CG1 4.17Å; V206-I216 HydrophobicContact CG2-CG2 4.4Å; I216-A225 HydrophobicContact CB-CB 4.48Å; I216-A225 HydrophobicContact CG2-CB 4.36Å; I216-A225 WeakPolarHBondContact O-CA 3.34Å; I216-A225 WeakPolarHBondContact O-CB 3.38Å; I216-A225 PolarHBondContact O-N 3.26Å; I216-G226 PolarHBondContact N-O 2.8Å; I216-G226 PolarHBondContact O-N 2.94Å; I216-G226 VanDerWaalsContact O-N 3.14Å; I216-L228 HydrophobicContact CD1-CD1 3.83Å; I216-L228 HydrophobicContact CD1-CD2 4.32Å; I216-L228 HydrophobicContact CG1-CD1 4.05Å; I216-F247 HydrophobicContact CD1-CE1 4.2Å
217Y98.5Very high97.5Very high9 Ų937.7 Ų37.74%0.03520%0.199CC..EExtended strand (participates in β ladder)trans-116.4145.3176.8-59.8-91.8000110.1I172 L186 G188 L204 L205 T207 K215 N223 L224I172-Y217 HydrophobicContact CD1-CD2 4.23Å; I172-Y217 HydrophobicContact CD1-CE2 3.53Å; L186-Y217 HydrophobicContact CD1-CD1 3.76Å; L186-Y217 HydrophobicContact CD1-CD2 4.42Å; L186-Y217 HydrophobicContact CD1-CE1 4.1Å; L186-Y217 HydrophobicContact CD1-CG 3.94Å; G188-Y217 WeakPolarHBondContact CA-OH 3.43Å; L204-Y217 CarbonylContact C-O 3.58Å; L204-Y217 VanDerWaalsContact CA-O 3.26Å; L204-Y217 WeakPolarHBondContact CA-O 3.31Å; L205-Y217 PolarHBondContact N-O 3.26Å; L205-Y217 PolarHBondContact O-N 3.47Å; T207-Y217 HydrophobicContact CG2-CD2 4.34Å; T207-Y217 HydrophobicContact CG2-CE2 4.18Å; K215-Y217 HydrophobicContact CB-CD2 4.44Å; K215-Y217 HydrophobicContact CB-CE2 3.59Å; K215-Y217 VanDerWaalsContact CD-OH 3.25Å; K215-Y217 WeakPolarHBondContact CD-OH 3.37Å; Y217-N223 VanDerWaalsContact CA-O 3.31Å; Y217-N223 WeakPolarHBondContact CA-O 3.28Å; Y217-L224 HydrophobicContact CD1-CB 4.18Å; Y217-L224 HydrophobicContact CD1-CD1 4.15Å; Y217-L224 HydrophobicContact CE1-CB 3.96Å; Y217-L224 HydrophobicContact CE1-CD1 3.66Å; Y217-L224 HydrophobicContact CE1-CG 4.42Å; Y217-L224 HydrophobicContact CE2-CD1 4.33Å
218D97.6Very high97.5Very high37 Ų3738 Ų3820%0.19820%0.2CC..EExtended strand (participates in β ladder)trans-79.5127.3161.2169.5-73.7000108.5Q220 H221 A222 N223D218-Q220 PolarHBondContact OD1-N 2.94Å; D218-Q220 VanDerWaalsContact OD1-N 3.12Å; D218-H221 WeakPolarHBondContact OD1-CB 3.47Å; D218-H221 IonicContact OD1-CE1 2.86Å; D218-H221 IonicContact OD1-CG 3.92Å; D218-H221 PolarHBondContact OD1-N 3.26Å; D218-H221 IonicContact OD1-ND1 3.02Å; D218-H221 PolarHBondContact OD1-ND1 2.86Å; D218-H221 IonicContact OD2-ND1 3.93Å; D218-A222 WeakPolarHBondContact O-CA 3.49Å; D218-A222 PolarHBondContact O-N 3.07Å; D218-N223 WeakPolarHBondContact CB-OD1 3.27Å; D218-N223 PolarHBondContact N-O 2.79Å
219V97.1Very high97.4Very high5 Ų542 Ų423%0.0323%0.228CC..THydrogen-bonded Turntrans-72.9-37.7-172.8174.20000111.1Y162 F198 Q203 L205Y162-V219 HydrophobicContact CD2-CG1 3.87Å; Y162-V219 HydrophobicContact CE2-CG1 3.97Å; Y162-V219 HydrophobicContact CG-CG1 4.33Å; F198-V219 HydrophobicContact CD1-CG2 3.81Å; F198-V219 HydrophobicContact CE1-CB 4.48Å; F198-V219 HydrophobicContact CE1-CG1 3.99Å; F198-V219 HydrophobicContact CE1-CG2 3.6Å; Q203-V219 WeakPolarHBondContact O-CB 2.96Å; Q203-V219 WeakPolarHBondContact O-CG2 3.3Å; Q203-V219 PolarHBondContact O-N 3.02Å; L205-V219 HydrophobicContact CB-CG2 4.05Å
220Q93.1Very high97.4Very high123 Ų12344.2 Ų44.258%0.57525%0.251SS*.THydrogen-bonded Turntrans-69.2-41.1-174.6-178.6176.519.500112.5D218D218-Q220 PolarHBondContact OD1-N 2.94Å; D218-Q220 VanDerWaalsContact OD1-N 3.12Å
221H93.7Very high97.3Very high120 Ų12044.7 Ų44.756%0.55625%0.253SS*.THydrogen-bonded Turntrans-105.8-4-174-53.392.9000112.7D218 N223D218-H221 WeakPolarHBondContact OD1-CB 3.47Å; D218-H221 IonicContact OD1-CE1 2.86Å; D218-H221 IonicContact OD1-CG 3.92Å; D218-H221 PolarHBondContact OD1-N 3.26Å; D218-H221 IonicContact OD1-ND1 3.02Å; D218-H221 PolarHBondContact OD1-ND1 2.86Å; D218-H221 IonicContact OD2-ND1 3.93Å; H221-N223 WeakPolarHBondContact CB-OD1 3.49Å; H221-N223 PolarHBondContact O-N 2.87Å
222A94.7Very high97.3Very high24 Ų2448 Ų4820%0.19828%0.284CS..THydrogen-bonded Turntrans58.332174.300000113.3H184 L186 D218H184-A222 HydrophobicContact CB-CB 3.97Å; H184-A222 VanDerWaalsContact CG-CB 3.42Å; H184-A222 WeakPolarHBondContact ND1-CB 3.18Å; L186-A222 HydrophobicContact CD2-CB 3.88Å; L186-A222 WeakPolarHBondContact CD2-O 3.26Å; D218-A222 WeakPolarHBondContact O-CA 3.49Å; D218-A222 PolarHBondContact O-N 3.07Å
223N95.5Very high97.4Very high84 Ų8449.4 Ų49.445%0.44929%0.293SS..EExtended strand (participates in β ladder)trans-112.3148.8-178.564.3-34.8000112Y217 D218 H221 A225Y217-N223 VanDerWaalsContact CA-O 3.31Å; Y217-N223 WeakPolarHBondContact CA-O 3.28Å; D218-N223 WeakPolarHBondContact CB-OD1 3.27Å; D218-N223 PolarHBondContact N-O 2.79Å; H221-N223 WeakPolarHBondContact CB-OD1 3.49Å; H221-N223 PolarHBondContact O-N 2.87Å; N223-A225 PolarHBondContact O-N 3.49Å
224L98Very high97.4Very high81 Ų8149.2 Ų49.242%0.42429%0.291SS..EExtended strand (participates in β ladder)trans-69.2110.3176.1-178.667.3000109.6K215 Y217 G226K215-L224 HydrophobicContact CB-CD1 3.8Å; K215-L224 HydrophobicContact CD-CD1 3.95Å; K215-L224 HydrophobicContact CG-CD1 4.04Å; Y217-L224 HydrophobicContact CD1-CB 4.18Å; Y217-L224 HydrophobicContact CD1-CD1 4.15Å; Y217-L224 HydrophobicContact CE1-CB 3.96Å; Y217-L224 HydrophobicContact CE1-CD1 3.66Å; Y217-L224 HydrophobicContact CE1-CG 4.42Å; Y217-L224 HydrophobicContact CE2-CD1 4.33Å; L224-G226 VanDerWaalsContact CD1-O 3.31Å; L224-G226 WeakPolarHBondContact CD1-O 2.99Å
225A97Very high97.4Very high33 Ų3349.1 Ų49.127%0.27329%0.291SS..EExtended strand (participates in β ladder)trans-76.6-41.1175.100000110.9I216 N223 R264I216-A225 HydrophobicContact CB-CB 4.48Å; I216-A225 HydrophobicContact CG2-CB 4.36Å; I216-A225 WeakPolarHBondContact O-CA 3.34Å; I216-A225 WeakPolarHBondContact O-CB 3.38Å; I216-A225 PolarHBondContact O-N 3.26Å; N223-A225 PolarHBondContact O-N 3.49Å; A225-R264 PolarHBondContact O-NH1 2.95Å; A225-R264 PolarHBondContact O-NH2 3.45Å
226G97.1Very high97.4Very high6 Ų647.6 Ų47.66%0.06228%0.284CS..EExtended strand (participates in β ladder)trans-163.4159.2-178.400000114.3K215 I216 L224K215-G226 WeakPolarHBondContact CA-O 3.35Å; I216-G226 PolarHBondContact N-O 2.8Å; I216-G226 PolarHBondContact O-N 2.94Å; I216-G226 VanDerWaalsContact O-N 3.14Å; L224-G226 VanDerWaalsContact CD1-O 3.31Å; L224-G226 WeakPolarHBondContact CD1-O 2.99Å
227T98.1Very high97.4Very high69 Ų6948.7 Ų48.742%0.42329%0.29SS..EExtended strand (participates in β ladder)trans-126.3125.8171.1-60.90000108.2Y213 I214 K215Y213-T227 HydrophobicContact CD1-CG2 3.73Å; Y213-T227 HydrophobicContact CG-CG2 4.09Å; I214-T227 CarbonylContact O-C 3.52Å; I214-T227 WeakPolarHBondContact O-CA 3.42Å; K215-T227 HydrophobicContact CG-CG2 4.15Å
228L98.6Very high97.4Very high6 Ų648.3 Ų48.33%0.03129%0.288CS..EExtended strand (participates in β ladder)trans-110.7134.1-176.1-75.366.5000108.1I214 I216 F247 W259 R264I214-L228 HydrophobicContact CB-CB 4.15Å; I214-L228 PolarHBondContact N-O 2.95Å; I214-L228 PolarHBondContact O-N 2.95Å; I216-L228 HydrophobicContact CD1-CD1 3.83Å; I216-L228 HydrophobicContact CD1-CD2 4.32Å; I216-L228 HydrophobicContact CG1-CD1 4.05Å; L228-F247 HydrophobicContact CD2-CE1 4.05Å; L228-F247 HydrophobicContact CD2-CZ 3.69Å; L228-W259 HydrophobicContact CB-CE3 4.45Å; L228-W259 HydrophobicContact CB-CZ3 4.16Å; L228-W259 HydrophobicContact CD2-CD2 4.22Å; L228-W259 HydrophobicContact CD2-CE3 3.71Å; L228-W259 HydrophobicContact CD2-CZ3 4.24Å; L228-W259 HydrophobicContact CG-CE3 4.48Å; L228-R264 HydrophobicContact CD1-CB 4.02Å; L228-R264 HydrophobicContact CD1-CG 4.38Å; L228-R264 HydrophobicContact CD2-CB 4.36Å; L228-R264 HydrophobicContact CG-CB 4.17Å
229S97.8Very high97.5Very high85 Ų8546.8 Ų46.859%0.59428%0.281SS*.  trans-121.3158.9175.463.30000108.9W259S229-W259 WeakPolarHBondContact O-CH2 3.21Å
230G97.4Very high97.5Very high47 Ų4747.4 Ų47.449%0.48528%0.284SS..  trans148.1-17.4177.100000114.4K257G230-K257 VanDerWaalsContact O-CE 3.27Å; G230-K257 WeakPolarHBondContact O-CE 3.43Å
231H98.6Very high97.7Very high18 Ų1841.7 Ų41.78%0.08326%0.257CS..  trans-77.1143.9162.8-80.3-62.6000110.4V235 S249 S251 D253 S255H231-V235 HydrophobicContact CB-CG2 3.97Å; H231-S249 PolarHBondContact NE2-OG 3.2Å; H231-S251 WeakPolarHBondContact CE1-CB 3.23Å; H231-S251 WeakPolarHBondContact ND1-CB 3.35Å; H231-D253 WeakPolarHBondContact CA-OD2 3.24Å; H231-D253 WeakPolarHBondContact CB-OD2 3.36Å; H231-D253 IonicContact CE1-OD1 2.74Å; H231-D253 IonicContact CG-OD2 3.29Å; H231-D253 IonicContact ND1-OD1 3.89Å; H231-D253 PolarHBondContact ND1-OD1 3.37Å; H231-D253 IonicContact ND1-OD2 3.35Å; H231-D253 PolarHBondContact ND1-OD2 3.19Å; H231-S255 PolarHBondContact CE1-OG 2.87Å; H231-S255 PolarHBondContact ND1-OG 2.88Å
232A98.5Very high97.9Very high98 Ų9839 Ų3981%0.8125%0.25SS*.SBendtrans-91.4-3.4-179.200000113D253A232-D253 HydrophobicContact CB-CB 4.04Å; A232-D253 PolarHBondContact N-OD2 3.16Å
233S98.7Very high97.9Very high44 Ų4440.4 Ų40.431%0.30825%0.254SS..SBendtrans-151.1-167.7-180-163.90000109.7G212 S252G212-S233 WeakPolarHBondContact CA-O 3.1Å; S233-S252 WeakPolarHBondContact OG-CB 3.44Å
234W98.8Very high97.9Very high102 Ų10239 Ų3939%0.38625%0.247SC..  trans-53.1135.7-179.3-56.7-14.5000112.3D210 L236 S251 S252D210-W234 HydrophobicContact CB-CB 4.37Å; D210-W234 HydrophobicContact CB-CD2 4.16Å; D210-W234 HydrophobicContact CB-CG 3.87Å; D210-W234 PolarHBondContact O-NE1 2.9Å; W234-L236 HydrophobicContact CB-CD2 4.09Å; W234-S251 VanDerWaalsContact O-CA 3.23Å; W234-S251 WeakPolarHBondContact O-CA 3.39Å; W234-S251 VanDerWaalsContact O-CB 3.23Å; W234-S251 WeakPolarHBondContact O-CB 3.24Å; W234-S251 PolarHBondContact O-OG 2.9Å; W234-S252 PolarHBondContact O-N 2.93Å
235V98.9Very high97.9Very high0 Ų038.4 Ų38.40%025%0.247CC..EExtended strand (participates in β ladder)trans-91.9114.8172.4-1670000107.6R194 A208 S209 I214 H231R194-V235 WeakPolarHBondContact CB-O 3.41Å; A208-V235 HydrophobicContact CB-CB 3.84Å; A208-V235 HydrophobicContact CB-CG1 3.53Å; S209-V235 PolarHBondContact N-O 2.7Å; S209-V235 PolarHBondContact O-N 3.39Å; I214-V235 HydrophobicContact CD1-CG1 4.09Å; I214-V235 HydrophobicContact CG1-CB 4.43Å; I214-V235 HydrophobicContact CG1-CG1 3.84Å; I214-V235 HydrophobicContact CG1-CG2 4.23Å; H231-V235 HydrophobicContact CB-CG2 3.97Å
236L98.9Very high97.9Very high4 Ų437.9 Ų37.92%0.02124%0.239CC..EExtended strand (participates in β ladder)trans-95.2-31.8-167.3-62.2178.9000112.6R194 W234 S250 S252 Q276 W278R194-L236 WeakPolarHBondContact CB-O 3.01Å; R194-L236 HydrophobicContact CG-CD2 4.08Å; W234-L236 HydrophobicContact CB-CD2 4.09Å; L236-S250 PolarHBondContact N-O 3.21Å; L236-S252 WeakPolarHBondContact CD1-OG 3.44Å; L236-Q276 HydrophobicContact CD1-CB 4.31Å; L236-W278 HydrophobicContact CB-CE3 4.46Å; L236-W278 HydrophobicContact CD1-CD2 4.01Å; L236-W278 HydrophobicContact CD1-CE3 3.95Å; L236-W278 HydrophobicContact CD1-CG 4.45Å; L236-W278 HydrophobicContact CD1-CZ3 4.31Å; L236-W278 HydrophobicContact CD2-CE3 4.28Å; L236-W278 HydrophobicContact CD2-CH2 4.45Å; L236-W278 HydrophobicContact CD2-CZ3 3.96Å; L236-W278 HydrophobicContact CG-CE3 4.47Å
237N98.9Very high98Very high27 Ų2737.6 Ų37.614%0.14424%0.236CC..EExtended strand (participates in β ladder)trans-147.5150-179.3-149.2-106.9000112.7S195 S249 S250 W278 V280 K281S195-N237 PolarHBondContact OG-ND2 3.15Å; N237-S249 CarbonylContact O-C 3.57Å; N237-S249 WeakPolarHBondContact O-CA 3.49Å; N237-S249 WeakPolarHBondContact O-CB 3.39Å; N237-S250 VanDerWaalsContact CB-OG 3.31Å; N237-S250 WeakPolarHBondContact CB-OG 3.29Å; N237-S250 PolarHBondContact N-O 2.99Å; N237-S250 PolarHBondContact O-N 3.02Å; N237-W278 WeakPolarHBondContact CB-O 3.48Å; N237-V280 HydrophobicContact CB-CG1 4.14Å; N237-V280 PolarHBondContact OD1-N 2.73Å; N237-V280 PolarHBondContact OD1-O 3.12Å; N237-V280 VanDerWaalsContact OD1-O 3.04Å; N237-K281 PolarHBondContact OD1-NZ 2.84Å
238V98.9Very high98Very high1 Ų134.3 Ų34.31%0.00622%0.216CC..EExtended strand (participates in β ladder)trans-133.3145169.9-79.80000110.3S195 T197 V206 A208 I214 F247 V248S195-V238 PolarHBondContact OG-N 3Å; T197-V238 HydrophobicContact CG2-CB 4.08Å; T197-V238 HydrophobicContact CG2-CG2 3.87Å; V206-V238 HydrophobicContact CG1-CB 4.05Å; V206-V238 HydrophobicContact CG1-CG1 3.87Å; V206-V238 HydrophobicContact CG1-CG2 4.19Å; A208-V238 HydrophobicContact CB-CB 4.47Å; A208-V238 HydrophobicContact CB-CG1 3.76Å; A208-V238 HydrophobicContact CB-CG2 4.04Å; I214-V238 HydrophobicContact CG1-CG1 4.43Å; V238-F247 HydrophobicContact CG1-CD2 4.37Å; V238-F247 HydrophobicContact CG1-CE2 4.43Å; V238-V248 VanDerWaalsContact CA-O 3.29Å; V238-V248 WeakPolarHBondContact CA-O 3.4Å
239A98.7Very high98.1Very high5 Ų534 Ų344%0.04121%0.214CC..EExtended strand (participates in β ladder)trans-144.1129.4171.800000110.2F247 V248 K281A239-F247 WeakPolarHBondContact O-CA 3.33Å; A239-F247 WeakPolarHBondContact O-CB 3.26Å; A239-V248 HydrophobicContact CB-CG1 3.99Å; A239-V248 PolarHBondContact N-O 2.82Å; A239-V248 PolarHBondContact O-N 2.81Å; A239-K281 HydrophobicContact CB-CD 4.12Å
240F98.3Very high98.1Very high19 Ų1930 Ų308%0.08319%0.186CC..EExtended strand (participates in β ladder)trans-72.2142.8174.4-114.2-74.3000111.4T197 F198 S199 L204 V206 H246 F247 V261 Y282T197-F240 HydrophobicContact CG2-CD2 3.98Å; F198-F240 WeakPolarHBondContact O-CD2 3.27Å; S199-F240 VanDerWaalsContact CA-CD2 3.41Å; S199-F240 VanDerWaalsContact CA-CE2 3.48Å; L204-F240 HydrophobicContact CB-CZ 4.47Å; L204-F240 HydrophobicContact CD1-CZ 4.5Å; V206-F240 HydrophobicContact CB-CE2 4.14Å; V206-F240 HydrophobicContact CG2-CD2 4.07Å; V206-F240 HydrophobicContact CG2-CE2 3.31Å; V206-F240 HydrophobicContact CG2-CZ 3.89Å; F240-H246 VanDerWaalsContact CD1-O 3.26Å; F240-H246 WeakPolarHBondContact CD1-O 3.31Å; F240-F247 HydrophobicContact CD1-CB 4.2Å; F240-F247 HydrophobicContact CG-CB 4.24Å; F240-V261 HydrophobicContact CE1-CG2 3.67Å; F240-V261 HydrophobicContact CZ-CG2 3.89Å; F240-Y282 WeakPolarHBondContact O-CD2 3.34Å
241C97.9Very high98.2Very high2 Ų227.8 Ų27.81%0.01416%0.163CC..  trans-74.4142.5167-175.10000109.5P200 D243 D244 H246 Y282 I305P200-C241 VanDerWaalsContact CG-O 3.25Å; P200-C241 WeakPolarHBondContact CG-O 3.25Å; C241-D243 WeakPolarHBondContact CB-OD1 3.4Å; C241-D243 PolarHBondContact O-N 2.85Å; C241-D243 VanDerWaalsContact O-N 3.08Å; C241-D243 PolarHBondContact SG-N 2.73Å; C241-D243 PolarHBondContact SG-OD1 2.9Å; C241-D243 PolarHBondContact SG-OD2 2.83Å; C241-D243 VanDerWaalsContact SG-OD2 3.41Å; C241-D244 PolarHBondContact O-N 3.37Å; C241-H246 HydrophobicContact CB-CB 3.96Å; C241-H246 WeakPolarHBondContact CB-O 3.35Å; C241-H246 PolarHBondContact N-O 2.89Å; C241-Y282 HydrophobicContact CB-CD1 4.43Å; C241-Y282 HydrophobicContact CB-CD2 3.97Å; C241-Y282 HydrophobicContact CB-CE1 4.19Å; C241-Y282 HydrophobicContact CB-CE2 3.68Å; C241-Y282 HydrophobicContact CB-CG 4.33Å; C241-I305 HydrophobicContact CB-CD1 4.33Å; C241-I305 WeakPolarHBondContact SG-CD1 3.31Å
242P96.3Very high98.2Very high65 Ų6527.6 Ų27.642%0.42216%0.164SC..THydrogen-bonded Turntrans-58.2-14.5170.8-2635.4000115.2D244P242-D244 PolarHBondContact O-N 2.76Å
243D95.9Very high98.2Very high53 Ų5324.8 Ų24.828%0.28314%0.135SC..THydrogen-bonded Turntrans-74.2-8.917773.611.4000114.2C241 T245 H246C241-D243 WeakPolarHBondContact CB-OD1 3.4Å; C241-D243 PolarHBondContact O-N 2.85Å; C241-D243 VanDerWaalsContact O-N 3.08Å; C241-D243 PolarHBondContact SG-N 2.73Å; C241-D243 PolarHBondContact SG-OD1 2.9Å; C241-D243 PolarHBondContact SG-OD2 2.83Å; C241-D243 VanDerWaalsContact SG-OD2 3.41Å; D243-T245 PolarHBondContact O-N 3.23Å; D243-T245 VanDerWaalsContact O-N 3.09Å; D243-T245 WeakPolarHBondContact OD1-CA 3.41Å; D243-T245 PolarHBondContact OD1-N 3.33Å; D243-T245 PolarHBondContact OD1-OG1 2.85Å; D243-T245 PolarHBondContact OD2-OG1 2.9Å; D243-H246 PolarHBondContact OD1-N 3.28Å; D243-H246 IonicContact OD1-ND1 3.13Å; D243-H246 IonicContact OD2-CE1 3.5Å; D243-H246 IonicContact OD2-CG 3.39Å; D243-H246 IonicContact OD2-ND1 3.01Å; D243-H246 PolarHBondContact OD2-ND1 3.47Å
244D95.7Very high98.2Very high53 Ų5327 Ų2728%0.28314%0.139SC..SBendtrans64.93.9-179.8-148.633.6000115.1S199 P200 D201 C241 P242S199-D244 WeakPolarHBondContact CB-OD1 3.38Å; P200-D244 HydrophobicContact CB-CB 4.27Å; P200-D244 WeakPolarHBondContact CD-OD1 3.3Å; P200-D244 HydrophobicContact CG-CB 4.18Å; D201-D244 VanDerWaalsContact CB-OD2 3.31Å; D201-D244 WeakPolarHBondContact CB-OD2 3.46Å; D201-D244 VanDerWaalsContact CG-OD2 3.27Å; D201-D244 PolarHBondContact N-OD1 2.9Å; C241-D244 PolarHBondContact O-N 3.37Å; P242-D244 PolarHBondContact O-N 2.76Å
245T96.9Very high98.2Very high69 Ų6922.2 Ų22.242%0.42312%0.121SC..SBendtrans-112.8-21.2-177.360.10000113.2D243 V261D243-T245 PolarHBondContact O-N 3.23Å; D243-T245 VanDerWaalsContact O-N 3.09Å; D243-T245 WeakPolarHBondContact OD1-CA 3.41Å; D243-T245 PolarHBondContact OD1-N 3.33Å; D243-T245 PolarHBondContact OD1-OG1 2.85Å; D243-T245 PolarHBondContact OD2-OG1 2.9Å; T245-V261 WeakPolarHBondContact O-CB 3.5Å; T245-V261 WeakPolarHBondContact O-CG2 3.33Å; T245-V261 PolarHBondContact O-N 3.3Å
246H98Very high98.2Very high23 Ų2322.3 Ų22.311%0.10612%0.121CC..EExtended strand (participates in β ladder)trans-124.3157.7179.6-61.986.4000112.8F240 C241 D243 W259 D260 I305F240-H246 VanDerWaalsContact CD1-O 3.26Å; F240-H246 WeakPolarHBondContact CD1-O 3.31Å; C241-H246 HydrophobicContact CB-CB 3.96Å; C241-H246 WeakPolarHBondContact CB-O 3.35Å; C241-H246 PolarHBondContact N-O 2.89Å; D243-H246 PolarHBondContact OD1-N 3.28Å; D243-H246 IonicContact OD1-ND1 3.13Å; D243-H246 IonicContact OD2-CE1 3.5Å; D243-H246 IonicContact OD2-CG 3.39Å; D243-H246 IonicContact OD2-ND1 3.01Å; D243-H246 PolarHBondContact OD2-ND1 3.47Å; H246-W259 WeakPolarHBondContact CA-O 3.32Å; H246-W259 WeakPolarHBondContact CB-O 3.37Å; H246-W259 PolarHBondContact CD2-O 2.89Å; H246-D260 IonicContact NE2-OD2 3.32Å; H246-I305 HydrophobicContact CB-CD1 4.48Å; H246-I305 WeakPolarHBondContact CE1-CG2 3.47Å; H246-I305 WeakPolarHBondContact ND1-CG2 3.35Å
247F98.6Very high98.2Very high0 Ų023.1 Ų23.10%013%0.125CC..EExtended strand (participates in β ladder)trans-141.3164.8162.871.2-86.9000109.6V206 I214 I216 L228 V238 A239 F240 W259 V261V206-F247 HydrophobicContact CG1-CD2 4.04Å; V206-F247 HydrophobicContact CG1-CE2 4.02Å; V206-F247 HydrophobicContact CG1-CG 4.45Å; V206-F247 HydrophobicContact CG1-CZ 4.4Å; V206-F247 HydrophobicContact CG2-CD1 4.38Å; I214-F247 HydrophobicContact CD1-CE2 4.17Å; I214-F247 HydrophobicContact CG2-CE2 3.87Å; I214-F247 HydrophobicContact CG2-CZ 3.87Å; I216-F247 HydrophobicContact CD1-CE1 4.2Å; L228-F247 HydrophobicContact CD2-CE1 4.05Å; L228-F247 HydrophobicContact CD2-CZ 3.69Å; V238-F247 HydrophobicContact CG1-CD2 4.37Å; V238-F247 HydrophobicContact CG1-CE2 4.43Å; A239-F247 WeakPolarHBondContact O-CA 3.33Å; A239-F247 WeakPolarHBondContact O-CB 3.26Å; F240-F247 HydrophobicContact CD1-CB 4.2Å; F240-F247 HydrophobicContact CG-CB 4.24Å; F247-W259 HydrophobicContact CD1-CB 3.91Å; F247-W259 HydrophobicContact CD2-CB 4.3Å; F247-W259 AromaticContact CD2-CD1 3.82Å; F247-W259 HydrophobicContact CD2-CG 4.29Å; F247-W259 HydrophobicContact CE1-CB 3.43Å; F247-W259 VanDerWaalsContact CE1-CB 3.43Å; F247-W259 HydrophobicContact CE1-CG 4.04Å; F247-W259 HydrophobicContact CE2-CB 3.85Å; F247-W259 AromaticContact CE2-CD1 3.3Å; F247-W259 HydrophobicContact CE2-CD2 4.37Å; F247-W259 AromaticContact CE2-CG 3.59Å; F247-W259 HydrophobicContact CE2-CG 3.59Å; F247-W259 AromaticContact CE2-NE1 3.92Å; F247-W259 HydrophobicContact CG-CB 4.32Å; F247-W259 HydrophobicContact CZ-CB 3.38Å; F247-W259 AromaticContact CZ-CD1 3.68Å; F247-W259 HydrophobicContact CZ-CD2 4.11Å; F247-W259 AromaticContact CZ-CG 3.44Å; F247-W259 HydrophobicContact CZ-CG 3.44Å; F247-W259 VanDerWaalsContact CZ-CG 3.44Å; F247-W259 PolarHBondContact N-O 3.43Å; F247-W259 PolarHBondContact O-N 3.1Å; F247-V261 HydrophobicContact CD1-CG2 3.7Å; F247-V261 HydrophobicContact CE1-CG2 4.28Å
248V98.8Very high98.2Very high0 Ų021.9 Ų21.90%012%0.118CC..EExtended strand (participates in β ladder)trans-120.3147.1178.166.30000109.8V238 A239 V256 K257 V258 V280 Y282 I289V238-V248 VanDerWaalsContact CA-O 3.29Å; V238-V248 WeakPolarHBondContact CA-O 3.4Å; A239-V248 HydrophobicContact CB-CG1 3.99Å; A239-V248 PolarHBondContact N-O 2.82Å; A239-V248 PolarHBondContact O-N 2.81Å; V248-V256 HydrophobicContact CG2-CG1 3.44Å; V248-V256 VanDerWaalsContact CG2-CG1 3.44Å; V248-K257 CarbonylContact C-O 3.58Å; V248-K257 VanDerWaalsContact CA-O 3.25Å; V248-K257 WeakPolarHBondContact CA-O 3.22Å; V248-K257 VanDerWaalsContact CG2-O 3.28Å; V248-K257 WeakPolarHBondContact CG2-O 3.26Å; V248-V258 HydrophobicContact CG2-CG2 4.4Å; V248-V280 HydrophobicContact CB-CG2 4.29Å; V248-V280 HydrophobicContact CG1-CB 4.35Å; V248-V280 HydrophobicContact CG1-CG1 3.83Å; V248-V280 HydrophobicContact CG1-CG2 3.59Å; V248-V280 HydrophobicContact CG2-CG1 4.42Å; V248-V280 HydrophobicContact CG2-CG2 3.67Å; V248-Y282 HydrophobicContact CB-CD2 4.47Å; V248-Y282 HydrophobicContact CB-CE2 3.65Å; V248-Y282 HydrophobicContact CG1-CD2 3.77Å; V248-Y282 HydrophobicContact CG1-CE2 3.43Å; V248-Y282 VanDerWaalsContact CG1-CE2 3.43Å; V248-I289 HydrophobicContact CB-CD1 4.32Å; V248-I289 HydrophobicContact CG2-CD1 3.99Å; V248-I289 HydrophobicContact CG2-CG2 4.16Å
249S98.9Very high98.2Very high0 Ų022 Ų220%012%0.119CC..EExtended strand (participates in β ladder)trans-129.7153.917265.30000112.5H231 N237 V256 K257 W259H231-S249 PolarHBondContact NE2-OG 3.2Å; N237-S249 CarbonylContact O-C 3.57Å; N237-S249 WeakPolarHBondContact O-CA 3.49Å; N237-S249 WeakPolarHBondContact O-CB 3.39Å; S249-V256 CarbonylContact O-C 3.58Å; S249-V256 VanDerWaalsContact O-CA 3.3Å; S249-V256 WeakPolarHBondContact O-CA 3.49Å; S249-K257 PolarHBondContact N-O 2.76Å; S249-K257 PolarHBondContact O-N 3.03Å; S249-W259 PolarHBondContact OG-NE1 3.48Å
250S98.9Very high98.1Very high0 Ų023.5 Ų23.50%013%0.126CC..EExtended strand (participates in β ladder)trans-126.1156.5173.172.90000111.1L236 N237 V277L236-S250 PolarHBondContact N-O 3.21Å; N237-S250 VanDerWaalsContact CB-OG 3.31Å; N237-S250 WeakPolarHBondContact CB-OG 3.29Å; N237-S250 PolarHBondContact N-O 2.99Å; N237-S250 PolarHBondContact O-N 3.02Å; S250-V277 VanDerWaalsContact CB-O 3.25Å; S250-V277 WeakPolarHBondContact CB-O 3.24Å; S250-V277 PolarHBondContact OG-O 2.84Å
251S98.9Very high98.1Very high0 Ų023.5 Ų23.50%013%0.127CC..EExtended strand (participates in β ladder)trans-148.5158.5-169.6175.10000114.4H231 W234 D253 K254 S255 V277H231-S251 WeakPolarHBondContact CE1-CB 3.23Å; H231-S251 WeakPolarHBondContact ND1-CB 3.35Å; W234-S251 VanDerWaalsContact O-CA 3.23Å; W234-S251 WeakPolarHBondContact O-CA 3.39Å; W234-S251 VanDerWaalsContact O-CB 3.23Å; W234-S251 WeakPolarHBondContact O-CB 3.24Å; W234-S251 PolarHBondContact O-OG 2.9Å; S251-D253 VanDerWaalsContact CB-OD1 3.23Å; S251-D253 WeakPolarHBondContact CB-OD1 3.38Å; S251-D253 PolarHBondContact O-N 2.83Å; S251-D253 VanDerWaalsContact OG-CG 3.22Å; S251-D253 PolarHBondContact OG-N 2.88Å; S251-D253 PolarHBondContact OG-OD1 2.99Å; S251-K254 PolarHBondContact O-N 3.15Å; S251-K254 VanDerWaalsContact O-N 3.15Å; S251-S255 PolarHBondContact N-O 2.89Å; S251-V277 PolarHBondContact O-N 3.46Å; S251-V277 VanDerWaalsContact O-N 3.07Å
252S98.9Very high98Very high15 Ų1526.7 Ų26.711%0.10516%0.16CC..THydrogen-bonded Turntrans-60.2-12.1164.3-64.90000113.8S233 W234 L236 K254 Q276S233-S252 WeakPolarHBondContact OG-CB 3.44Å; W234-S252 PolarHBondContact O-N 2.93Å; L236-S252 WeakPolarHBondContact CD1-OG 3.44Å; S252-K254 PolarHBondContact O-N 2.94Å; S252-Q276 VanDerWaalsContact CB-OE1 3.27Å; S252-Q276 PolarHBondContact OG-OE1 3.18Å
253D98.8Very high98Very high38 Ų3827.6 Ų27.620%0.20317%0.165CC..THydrogen-bonded Turntrans-80.98.1172.574.211.8000114.1H231 A232 S251 S255H231-D253 WeakPolarHBondContact CA-OD2 3.24Å; H231-D253 WeakPolarHBondContact CB-OD2 3.36Å; H231-D253 IonicContact CE1-OD1 2.74Å; H231-D253 IonicContact CG-OD2 3.29Å; H231-D253 IonicContact ND1-OD1 3.89Å; H231-D253 PolarHBondContact ND1-OD1 3.37Å; H231-D253 IonicContact ND1-OD2 3.35Å; H231-D253 PolarHBondContact ND1-OD2 3.19Å; A232-D253 HydrophobicContact CB-CB 4.04Å; A232-D253 PolarHBondContact N-OD2 3.16Å; S251-D253 VanDerWaalsContact CB-OD1 3.23Å; S251-D253 WeakPolarHBondContact CB-OD1 3.38Å; S251-D253 PolarHBondContact O-N 2.83Å; S251-D253 VanDerWaalsContact OG-CG 3.22Å; S251-D253 PolarHBondContact OG-N 2.88Å; S251-D253 PolarHBondContact OG-OD1 2.99Å; D253-S255 PolarHBondContact O-N 2.8Å; D253-S255 VanDerWaalsContact OD1-CB 3.25Å; D253-S255 WeakPolarHBondContact OD1-CB 3.46Å; D253-S255 PolarHBondContact OD1-N 2.84Å; D253-S255 PolarHBondContact OD1-OG 2.88Å; D253-S255 PolarHBondContact OD2-OG 3.37Å
254K98.8Very high98.1Very high92 Ų9230.9 Ų30.940%0.417%0.173SC..SBendtrans73.23.9178.3-40.3-178177.1-162.40114.7S251 S252 Q274 D275S251-K254 PolarHBondContact O-N 3.15Å; S251-K254 VanDerWaalsContact O-N 3.15Å; S252-K254 PolarHBondContact O-N 2.94Å; K254-Q274 WeakPolarHBondContact CD-O 3.48Å; K254-Q274 WeakPolarHBondContact CE-O 3.48Å; K254-Q274 PolarHBondContact NZ-O 2.96Å; K254-D275 WeakPolarHBondContact CA-O 3.49Å; K254-D275 WeakPolarHBondContact CB-O 3.27Å; K254-D275 WeakPolarHBondContact CG-O 3.43Å
255S98.8Very high98.1Very high1 Ų131.8 Ų31.81%0.00718%0.181CC..  trans-102.3151.4-177.475.60000113.3H231 S251 D253 F270H231-S255 PolarHBondContact CE1-OG 2.87Å; H231-S255 PolarHBondContact ND1-OG 2.88Å; S251-S255 PolarHBondContact N-O 2.89Å; D253-S255 PolarHBondContact O-N 2.8Å; D253-S255 VanDerWaalsContact OD1-CB 3.25Å; D253-S255 WeakPolarHBondContact OD1-CB 3.46Å; D253-S255 PolarHBondContact OD1-N 2.84Å; D253-S255 PolarHBondContact OD1-OG 2.88Å; D253-S255 PolarHBondContact OD2-OG 3.37Å; S255-F270 WeakPolarHBondContact CA-O 3.48Å; S255-F270 WeakPolarHBondContact CB-O 3.28Å
256V98.9Very high98.2Very high1 Ų130.9 Ų30.91%0.00618%0.177CC..EExtended strand (participates in β ladder)trans-113.7126.2166.3178.50000107.9V248 S249 T269 F270 V277 V280 I289V248-V256 HydrophobicContact CG2-CG1 3.44Å; V248-V256 VanDerWaalsContact CG2-CG1 3.44Å; S249-V256 CarbonylContact O-C 3.58Å; S249-V256 VanDerWaalsContact O-CA 3.3Å; S249-V256 WeakPolarHBondContact O-CA 3.49Å; V256-T269 CarbonylContact O-C 3.54Å; V256-T269 WeakPolarHBondContact O-CA 3.36Å; V256-F270 HydrophobicContact CB-CB 4.22Å; V256-F270 HydrophobicContact CB-CD2 4.07Å; V256-F270 HydrophobicContact CG1-CD2 4.05Å; V256-F270 PolarHBondContact N-O 3.3Å; V256-F270 VanDerWaalsContact N-O 3.13Å; V256-F270 PolarHBondContact O-N 3.5Å; V256-V277 HydrophobicContact CG2-CG1 3.86Å; V256-V280 HydrophobicContact CG1-CG2 3.95Å; V256-I289 HydrophobicContact CG1-CG2 4.43Å
257K98.8Very high98.1Very high22 Ų2232.6 Ų32.610%0.09619%0.189CC..EExtended strand (participates in β ladder)trans-118.3134.1-175.8-70.3-177.8-177.6-75.10111.3G230 V248 S249 W259 H268 T269G230-K257 VanDerWaalsContact O-CE 3.27Å; G230-K257 WeakPolarHBondContact O-CE 3.43Å; V248-K257 CarbonylContact C-O 3.58Å; V248-K257 VanDerWaalsContact CA-O 3.25Å; V248-K257 WeakPolarHBondContact CA-O 3.22Å; V248-K257 VanDerWaalsContact CG2-O 3.28Å; V248-K257 WeakPolarHBondContact CG2-O 3.26Å; S249-K257 PolarHBondContact N-O 2.76Å; S249-K257 PolarHBondContact O-N 3.03Å; K257-W259 HydrophobicContact CB-CZ2 3.89Å; K257-W259 HydrophobicContact CD-CH2 4.15Å; K257-W259 HydrophobicContact CD-CZ2 3.57Å; K257-W259 HydrophobicContact CG-CZ2 4.36Å; K257-W259 VanDerWaalsContact O-CD1 3.32Å; K257-W259 PolarHBondContact O-NE1 3.27Å; K257-H268 WeakPolarHBondContact CA-O 3.25Å; K257-T269 HydrophobicContact CG-CG2 3.84Å; K257-T269 PolarHBondContact NZ-OG1 3.13Å
258V98.5Very high98.1Very high0 Ų035.2 Ų35.20%020%0.201CC..EExtended strand (participates in β ladder)trans-97.4136.2169.3-173.90000108.3Y5 V248 C266 V267 H268 F270 I289Y5-V258 HydrophobicContact CD1-CG2 4.44Å; Y5-V258 HydrophobicContact CE1-CB 4.4Å; Y5-V258 HydrophobicContact CE1-CG1 4.22Å; Y5-V258 HydrophobicContact CE1-CG2 4.17Å; V248-V258 HydrophobicContact CG2-CG2 4.4Å; V258-C266 CarbonylContact O-C 3.54Å; V258-C266 WeakPolarHBondContact O-CA 3.48Å; V258-V267 HydrophobicContact CB-CG2 3.78Å; V258-V267 HydrophobicContact CG1-CG2 3.54Å; V258-V267 WeakPolarHBondContact O-CG2 3.45Å; V258-V267 PolarHBondContact O-N 3.38Å; V258-H268 HydrophobicContact CB-CB 4.37Å; V258-H268 PolarHBondContact N-O 3Å; V258-H268 PolarHBondContact O-N 3.26Å; V258-F270 HydrophobicContact CG2-CE2 3.94Å; V258-I289 HydrophobicContact CG2-CD1 3.69Å
259W98.4Very high98.1Very high4 Ų436.7 Ų36.72%0.01521%0.21CC..EExtended strand (participates in β ladder)trans-127.5141.6-175.6-53.784.9000110.4I214 L228 S229 H246 F247 S249 K257 T265 C266I214-W259 HydrophobicContact CD1-CH2 4.44Å; I214-W259 HydrophobicContact CD1-CZ2 3.66Å; L228-W259 HydrophobicContact CB-CE3 4.45Å; L228-W259 HydrophobicContact CB-CZ3 4.16Å; L228-W259 HydrophobicContact CD2-CD2 4.22Å; L228-W259 HydrophobicContact CD2-CE3 3.71Å; L228-W259 HydrophobicContact CD2-CZ3 4.24Å; L228-W259 HydrophobicContact CG-CE3 4.48Å; S229-W259 WeakPolarHBondContact O-CH2 3.21Å; H246-W259 WeakPolarHBondContact CA-O 3.32Å; H246-W259 WeakPolarHBondContact CB-O 3.37Å; H246-W259 PolarHBondContact CD2-O 2.89Å; F247-W259 HydrophobicContact CD1-CB 3.91Å; F247-W259 HydrophobicContact CD2-CB 4.3Å; F247-W259 AromaticContact CD2-CD1 3.82Å; F247-W259 HydrophobicContact CD2-CG 4.29Å; F247-W259 HydrophobicContact CE1-CB 3.43Å; F247-W259 VanDerWaalsContact CE1-CB 3.43Å; F247-W259 HydrophobicContact CE1-CG 4.04Å; F247-W259 HydrophobicContact CE2-CB 3.85Å; F247-W259 AromaticContact CE2-CD1 3.3Å; F247-W259 HydrophobicContact CE2-CD2 4.37Å; F247-W259 AromaticContact CE2-CG 3.59Å; F247-W259 HydrophobicContact CE2-CG 3.59Å; F247-W259 AromaticContact CE2-NE1 3.92Å; F247-W259 HydrophobicContact CG-CB 4.32Å; F247-W259 HydrophobicContact CZ-CB 3.38Å; F247-W259 AromaticContact CZ-CD1 3.68Å; F247-W259 HydrophobicContact CZ-CD2 4.11Å; F247-W259 AromaticContact CZ-CG 3.44Å; F247-W259 HydrophobicContact CZ-CG 3.44Å; F247-W259 VanDerWaalsContact CZ-CG 3.44Å; F247-W259 PolarHBondContact N-O 3.43Å; F247-W259 PolarHBondContact O-N 3.1Å; S249-W259 PolarHBondContact OG-NE1 3.48Å; K257-W259 HydrophobicContact CB-CZ2 3.89Å; K257-W259 HydrophobicContact CD-CH2 4.15Å; K257-W259 HydrophobicContact CD-CZ2 3.57Å; K257-W259 HydrophobicContact CG-CZ2 4.36Å; K257-W259 VanDerWaalsContact O-CD1 3.32Å; K257-W259 PolarHBondContact O-NE1 3.27Å; W259-T265 WeakPolarHBondContact CA-O 3.05Å; W259-C266 HydrophobicContact CD2-CB 4.21Å; W259-C266 HydrophobicContact CE3-CB 3.71Å; W259-C266 HydrophobicContact CH2-CB 4.13Å; W259-C266 HydrophobicContact CZ3-CB 3.68Å
260D97.6Very high98Very high37 Ų3736.9 Ų36.920%0.19821%0.211CC..EExtended strand (participates in β ladder)trans-92.7126168.3171.7-69.5000108.9H246 G262 T263 R264 T265 V267H246-D260 IonicContact NE2-OD2 3.32Å; D260-G262 PolarHBondContact OD1-N 3.25Å; D260-G262 VanDerWaalsContact OD1-N 3.07Å; D260-T263 WeakPolarHBondContact CB-OG1 3.41Å; D260-T263 VanDerWaalsContact CG-OG1 3.24Å; D260-T263 VanDerWaalsContact OD1-CB 3.31Å; D260-T263 WeakPolarHBondContact OD1-CB 3.2Å; D260-T263 WeakPolarHBondContact OD1-CG2 3.18Å; D260-T263 PolarHBondContact OD1-N 3.32Å; D260-T263 PolarHBondContact OD1-OG1 3.4Å; D260-R264 WeakPolarHBondContact O-CA 3.42Å; D260-R264 PolarHBondContact O-N 3.12Å; D260-T265 PolarHBondContact N-O 2.87Å; D260-T265 PolarHBondContact O-N 3.26Å; D260-V267 HydrophobicContact CB-CG1 3.7Å
261V97.2Very high98Very high19 Ų1944 Ų4412%0.11524%0.242CC..THydrogen-bonded Turntrans-69.4-40.2-173.9174.60000111.6L204 F240 T245 F247 R264L204-V261 HydrophobicContact CD1-CG1 3.61Å; F240-V261 HydrophobicContact CE1-CG2 3.67Å; F240-V261 HydrophobicContact CZ-CG2 3.89Å; T245-V261 WeakPolarHBondContact O-CB 3.5Å; T245-V261 WeakPolarHBondContact O-CG2 3.33Å; T245-V261 PolarHBondContact O-N 3.3Å; F247-V261 HydrophobicContact CD1-CG2 3.7Å; F247-V261 HydrophobicContact CE1-CG2 4.28Å; V261-R264 WeakPolarHBondContact O-CG 3.46Å
262G96.1Very high98Very high68 Ų6845.7 Ų45.770%0.70125%0.251SS*.THydrogen-bonded Turntrans-71-47.4-174.200000112.6D260D260-G262 PolarHBondContact OD1-N 3.25Å; D260-G262 VanDerWaalsContact OD1-N 3.07Å
263T97Very high98Very high85 Ų8545.3 Ų45.352%0.52125%0.247SC..THydrogen-bonded Turntrans-81.1-21.9177.866.30000112.5D260 T265D260-T263 WeakPolarHBondContact CB-OG1 3.41Å; D260-T263 VanDerWaalsContact CG-OG1 3.24Å; D260-T263 VanDerWaalsContact OD1-CB 3.31Å; D260-T263 WeakPolarHBondContact OD1-CB 3.2Å; D260-T263 WeakPolarHBondContact OD1-CG2 3.18Å; D260-T263 PolarHBondContact OD1-N 3.32Å; D260-T263 PolarHBondContact OD1-OG1 3.4Å; T263-T265 VanDerWaalsContact C-N 3.27Å; T263-T265 PolarHBondContact O-N 2.95Å; T263-T265 PolarHBondContact OG1-N 2.91Å; T263-T265 PolarHBondContact OG1-OG1 2.87Å
264R96.8Very high98Very high121 Ų12149.4 Ų49.446%0.45727%0.266SS..THydrogen-bonded Turntrans60.637.8-177.1-52.2168.3-175.2-168.2-7.7112.2A225 L228 D260 V261A225-R264 PolarHBondContact O-NH1 2.95Å; A225-R264 PolarHBondContact O-NH2 3.45Å; L228-R264 HydrophobicContact CD1-CB 4.02Å; L228-R264 HydrophobicContact CD1-CG 4.38Å; L228-R264 HydrophobicContact CD2-CB 4.36Å; L228-R264 HydrophobicContact CG-CB 4.17Å; D260-R264 WeakPolarHBondContact O-CA 3.42Å; D260-R264 PolarHBondContact O-N 3.12Å; V261-R264 WeakPolarHBondContact O-CG 3.46Å
265T97.2Very high97.9Very high72 Ų7248.3 Ų48.344%0.44226%0.264SS..EExtended strand (participates in β ladder)trans-119.3150.6-177.962.90000111.2W259 D260 T263 V267W259-T265 WeakPolarHBondContact CA-O 3.05Å; D260-T265 PolarHBondContact N-O 2.87Å; D260-T265 PolarHBondContact O-N 3.26Å; T263-T265 VanDerWaalsContact C-N 3.27Å; T263-T265 PolarHBondContact O-N 2.95Å; T263-T265 PolarHBondContact OG1-N 2.91Å; T263-T265 PolarHBondContact OG1-OG1 2.87Å; T265-V267 PolarHBondContact O-N 3.32Å
266C97.9Very high97.9Very high50 Ų5050.5 Ų50.534%0.33827%0.274SS..EExtended strand (participates in β ladder)trans-76.7119.3170.2-179.90000108.4V258 W259 H268 T269V258-C266 CarbonylContact O-C 3.54Å; V258-C266 WeakPolarHBondContact O-CA 3.48Å; W259-C266 HydrophobicContact CD2-CB 4.21Å; W259-C266 HydrophobicContact CE3-CB 3.71Å; W259-C266 HydrophobicContact CH2-CB 4.13Å; W259-C266 HydrophobicContact CZ3-CB 3.68Å; C266-H268 PolarHBondContact SG-O 2.86Å; C266-T269 PolarHBondContact SG-OG1 2.86Å
267V96.9Very high97.9Very high59 Ų5950.5 Ų50.536%0.35827%0.274SS..EExtended strand (participates in β ladder)trans-92-26.9-179.2-60.90000112.3V258 D260 T265V258-V267 HydrophobicContact CB-CG2 3.78Å; V258-V267 HydrophobicContact CG1-CG2 3.54Å; V258-V267 WeakPolarHBondContact O-CG2 3.45Å; V258-V267 PolarHBondContact O-N 3.38Å; D260-V267 HydrophobicContact CB-CG1 3.7Å; T265-V267 PolarHBondContact O-N 3.32Å
268H97.7Very high97.9Very high56 Ų5651.4 Ų51.426%0.25928%0.277SS..EExtended strand (participates in β ladder)trans-154.1154.9176-162.372000112.5Y5 K257 V258 C266 F270Y5-H268 WeakPolarHBondContact CB-CD2 3.41Å; Y5-H268 VanDerWaalsContact CB-CG 3.46Å; Y5-H268 WeakPolarHBondContact CB-NE2 3.37Å; Y5-H268 HydrophobicContact CD1-CB 3.98Å; Y5-H268 HydrophobicContact CD2-CB 3.91Å; Y5-H268 AromaticContact CD2-CG 3.91Å; Y5-H268 AromaticContact CD2-ND1 4Å; Y5-H268 HydrophobicContact CE1-CB 4.31Å; Y5-H268 HydrophobicContact CE2-CB 4.25Å; Y5-H268 HydrophobicContact CG-CB 3.78Å; Y5-H268 AromaticContact CG-CD2 3.89Å; Y5-H268 AromaticContact CG-CG 3.58Å; Y5-H268 AromaticContact CG-ND1 3.95Å; K257-H268 WeakPolarHBondContact CA-O 3.25Å; V258-H268 HydrophobicContact CB-CB 4.37Å; V258-H268 PolarHBondContact N-O 3Å; V258-H268 PolarHBondContact O-N 3.26Å; C266-H268 PolarHBondContact SG-O 2.86Å; H268-F270 AromaticContact CD2-CD1 3.78Å; H268-F270 AromaticContact CD2-CE1 3.48Å; H268-F270 VanDerWaalsContact CD2-CE1 3.48Å; H268-F270 WeakPolarHBondContact CD2-CE1 3.15Å; H268-F270 AromaticContact CD2-CE2 3.9Å; H268-F270 AromaticContact CD2-CZ 3.56Å; H268-F270 AromaticContact NE2-CD1 3.76Å; H268-F270 AromaticContact NE2-CE1 3.59Å
269T98.3Very high97.9Very high30 Ų3051.5 Ų51.518%0.18428%0.278CS..EExtended strand (participates in β ladder)trans-136.9126.1173.7-55.80000110.5V256 K257 C266 F271V256-T269 CarbonylContact O-C 3.54Å; V256-T269 WeakPolarHBondContact O-CA 3.36Å; K257-T269 HydrophobicContact CG-CG2 3.84Å; K257-T269 PolarHBondContact NZ-OG1 3.13Å; C266-T269 PolarHBondContact SG-OG1 2.86Å; T269-F271 HydrophobicContact CG2-CD1 4.27Å; T269-F271 HydrophobicContact CG2-CD2 4.11Å; T269-F271 HydrophobicContact CG2-CE1 3.71Å; T269-F271 HydrophobicContact CG2-CE2 3.52Å; T269-F271 HydrophobicContact CG2-CG 4.46Å; T269-F271 HydrophobicContact CG2-CZ 3.31Å
270F98.5Very high98Very high5 Ų551.3 Ų51.32%0.02228%0.277CS..EExtended strand (participates in β ladder)trans-93.7140.1170.5-53.9-77.4000110.2Y5 S255 V256 V258 H268 I289 Y301Y5-F270 HydrophobicContact CD1-CZ 4.11Å; S255-F270 WeakPolarHBondContact CA-O 3.48Å; S255-F270 WeakPolarHBondContact CB-O 3.28Å; V256-F270 HydrophobicContact CB-CB 4.22Å; V256-F270 HydrophobicContact CB-CD2 4.07Å; V256-F270 HydrophobicContact CG1-CD2 4.05Å; V256-F270 PolarHBondContact N-O 3.3Å; V256-F270 VanDerWaalsContact N-O 3.13Å; V256-F270 PolarHBondContact O-N 3.5Å; V258-F270 HydrophobicContact CG2-CE2 3.94Å; H268-F270 AromaticContact CD2-CD1 3.78Å; H268-F270 AromaticContact CD2-CE1 3.48Å; H268-F270 VanDerWaalsContact CD2-CE1 3.48Å; H268-F270 WeakPolarHBondContact CD2-CE1 3.15Å; H268-F270 AromaticContact CD2-CE2 3.9Å; H268-F270 AromaticContact CD2-CZ 3.56Å; H268-F270 AromaticContact NE2-CD1 3.76Å; H268-F270 AromaticContact NE2-CE1 3.59Å; F270-I289 HydrophobicContact CE2-CD1 4.24Å; F270-Y301 HydrophobicContact CB-CD1 4.12Å; F270-Y301 HydrophobicContact CB-CE1 3.63Å; F270-Y301 AromaticContact CD1-CD1 3.31Å; F270-Y301 HydrophobicContact CD1-CD1 3.31Å; F270-Y301 AromaticContact CD1-CE1 3.73Å; F270-Y301 HydrophobicContact CD1-CE1 3.73Å; F270-Y301 HydrophobicContact CD1-CG 4.03Å; F270-Y301 HydrophobicContact CD2-CD1 4.07Å; F270-Y301 HydrophobicContact CD2-CD2 4.45Å; F270-Y301 HydrophobicContact CD2-CE1 4.27Å; F270-Y301 HydrophobicContact CD2-CG 4.15Å; F270-Y301 AromaticContact CE1-CD1 3.59Å; F270-Y301 HydrophobicContact CE1-CD1 3.59Å; F270-Y301 HydrophobicContact CE1-CE1 4.43Å; F270-Y301 AromaticContact CE1-CG 3.93Å; F270-Y301 HydrophobicContact CE1-CG 3.93Å; F270-Y301 HydrophobicContact CE2-CD1 4.29Å; F270-Y301 HydrophobicContact CE2-CD2 4.5Å; F270-Y301 HydrophobicContact CE2-CG 4.06Å; F270-Y301 AromaticContact CG-CD1 3.57Å; F270-Y301 HydrophobicContact CG-CD1 3.57Å; F270-Y301 AromaticContact CG-CE1 3.62Å; F270-Y301 HydrophobicContact CG-CE1 3.62Å; F270-Y301 HydrophobicContact CG-CG 4.13Å; F270-Y301 HydrophobicContact CZ-CD1 4.07Å; F270-Y301 AromaticContact CZ-CG 3.94Å; F270-Y301 HydrophobicContact CZ-CG 3.94Å
271F98Very high98Very high149 Ų14952.4 Ų52.465%0.65428%0.28SS*.  trans-126.632.5-177.5-63.8-79.9000111.3T269T269-F271 HydrophobicContact CG2-CD1 4.27Å; T269-F271 HydrophobicContact CG2-CD2 4.11Å; T269-F271 HydrophobicContact CG2-CE1 3.71Å; T269-F271 HydrophobicContact CG2-CE2 3.52Å; T269-F271 HydrophobicContact CG2-CG 4.46Å; T269-F271 HydrophobicContact CG2-CZ 3.31Å
272D98.5Very high98Very high36 Ų3652.2 Ų52.219%0.19328%0.277CS..  trans-83.4-29.8-169.9-68.4-82.1000113.6I7 K10 Q274 H299 Y301I7-D272 HydrophobicContact CD1-CB 3.7Å; K10-D272 IonicContact NZ-OD1 2.91Å; D272-Q274 PolarHBondContact O-NE2 3.22Å; D272-Q274 VanDerWaalsContact O-NE2 3.17Å; D272-H299 PolarHBondContact O-CE1 3.26Å; D272-Y301 HydrophobicContact CB-CE1 4.2Å; D272-Y301 WeakPolarHBondContact OD2-CE1 3.27Å
273H98.7Very high98Very high6 Ų649 Ų493%0.02824%0.244CC..  trans-71.8144.1177.9-80.8-75.1000112.1V277 S291 D295 H299H273-V277 HydrophobicContact CB-CG2 3.54Å; H273-V277 VanDerWaalsContact CD2-CG2 3.41Å; H273-V277 WeakPolarHBondContact CD2-CG2 3.43Å; H273-S291 PolarHBondContact CD2-OG 3.25Å; H273-S291 PolarHBondContact NE2-OG 3.29Å; H273-D295 WeakPolarHBondContact CA-OD2 3.23Å; H273-D295 VanDerWaalsContact CB-OD2 3.26Å; H273-D295 WeakPolarHBondContact CB-OD2 3.3Å; H273-D295 IonicContact CE1-OD1 3.63Å; H273-D295 IonicContact CE1-OD2 3.44Å; H273-D295 IonicContact CG-OD2 3.98Å; H273-D295 VanDerWaalsContact ND1-CG 3.26Å; H273-D295 IonicContact ND1-OD1 3.05Å; H273-D295 PolarHBondContact ND1-OD1 3.4Å; H273-D295 IonicContact ND1-OD2 3.43Å; H273-D295 PolarHBondContact ND1-OD2 2.9Å; H273-H299 AromaticContact CD2-ND1 3.35Å; H273-H299 PolarHBondContact CD2-ND1 3.09Å; H273-H299 VanDerWaalsContact CD2-ND1 3.35Å; H273-H299 AromaticContact CE1-CE1 3.89Å; H273-H299 AromaticContact CE1-CG 4Å; H273-H299 AromaticContact CE1-ND1 3.36Å; H273-H299 PolarHBondContact CE1-ND1 3.22Å; H273-H299 AromaticContact CG-CE1 3.89Å; H273-H299 AromaticContact CG-ND1 3.56Å; H273-H299 AromaticContact ND1-CE1 3.74Å; H273-H299 AromaticContact ND1-ND1 3.56Å; H273-H299 AromaticContact NE2-CG 3.83Å; H273-H299 AromaticContact NE2-ND1 3.21Å; H273-H299 PolarHBondContact NE2-ND1 3.26Å
274Q98.4Very high97.8Very high125 Ų12547.4 Ų47.458%0.58424%0.244SC*.SBendtrans-95.8-9.5178.7-58.4-52.3-58.800112.9K254 D272 D295K254-Q274 WeakPolarHBondContact CD-O 3.48Å; K254-Q274 WeakPolarHBondContact CE-O 3.48Å; K254-Q274 PolarHBondContact NZ-O 2.96Å; D272-Q274 PolarHBondContact O-NE2 3.22Å; D272-Q274 VanDerWaalsContact O-NE2 3.17Å; Q274-D295 HydrophobicContact CB-CB 4.34Å; Q274-D295 PolarHBondContact N-OD2 2.65Å
275D98.6Very high97.6Very high68 Ų6846.9 Ų46.936%0.36425%0.25SS..SBendtrans-145.1-168.3175.5-143.7-29.7000112.4K254 D294 D295K254-D275 WeakPolarHBondContact CA-O 3.49Å; K254-D275 WeakPolarHBondContact CB-O 3.27Å; K254-D275 WeakPolarHBondContact CG-O 3.43Å; D275-D294 HydrophobicContact CB-CB 3.84Å; D275-D295 HydrophobicContact CB-CB 4.22Å
276Q98.7Very high97.6Very high48 Ų4843.5 Ų43.522%0.22423%0.23CC..  trans-57.1136.5-176.1-55.7-174.594.500112.4L236 S252 G293 D294L236-Q276 HydrophobicContact CD1-CB 4.31Å; S252-Q276 VanDerWaalsContact CB-OE1 3.27Å; S252-Q276 PolarHBondContact OG-OE1 3.18Å; Q276-G293 CarbonylContact O-C 3.51Å; Q276-G293 WeakPolarHBondContact O-CA 3.36Å; Q276-D294 HydrophobicContact CB-CB 4.44Å; Q276-D294 PolarHBondContact NE2-OD2 2.85Å; Q276-D294 PolarHBondContact O-N 2.6Å
277V98.9Very high97.4Very high0 Ų042.8 Ų42.80%023%0.226CC..EExtended strand (participates in β ladder)trans-103.699.4-178.6-167.60000110.5S250 S251 V256 H273 V292S250-V277 VanDerWaalsContact CB-O 3.25Å; S250-V277 WeakPolarHBondContact CB-O 3.24Å; S250-V277 PolarHBondContact OG-O 2.84Å; S251-V277 PolarHBondContact O-N 3.46Å; S251-V277 VanDerWaalsContact O-N 3.07Å; V256-V277 HydrophobicContact CG2-CG1 3.86Å; H273-V277 HydrophobicContact CB-CG2 3.54Å; H273-V277 VanDerWaalsContact CD2-CG2 3.41Å; H273-V277 WeakPolarHBondContact CD2-CG2 3.43Å; V277-V292 CarbonylContact C-O 3.54Å; V277-V292 WeakPolarHBondContact CG1-O 3.35Å
278W98.8Very high97.4Very high42 Ų4241.4 Ų41.416%0.15922%0.215CC..EExtended strand (participates in β ladder)trans-76.8-35.3-172.7-77.9105.1000114.7W20 L236 N237 V292 D294W20-W278 AromaticContact CD1-CD1 3.81Å; W20-W278 AromaticContact CD1-NE1 3.87Å; W20-W278 AromaticContact NE1-CE2 3.99Å; W20-W278 AromaticContact NE1-NE1 3.78Å; L236-W278 HydrophobicContact CB-CE3 4.46Å; L236-W278 HydrophobicContact CD1-CD2 4.01Å; L236-W278 HydrophobicContact CD1-CE3 3.95Å; L236-W278 HydrophobicContact CD1-CG 4.45Å; L236-W278 HydrophobicContact CD1-CZ3 4.31Å; L236-W278 HydrophobicContact CD2-CE3 4.28Å; L236-W278 HydrophobicContact CD2-CH2 4.45Å; L236-W278 HydrophobicContact CD2-CZ3 3.96Å; L236-W278 HydrophobicContact CG-CE3 4.47Å; N237-W278 WeakPolarHBondContact CB-O 3.48Å; W278-V292 PolarHBondContact N-O 3.03Å; W278-D294 VanDerWaalsContact CD1-OD1 3.27Å; W278-D294 VanDerWaalsContact NE1-CG 3.29Å; W278-D294 PolarHBondContact NE1-OD1 3.03Å; W278-D294 PolarHBondContact NE1-OD2 3Å
279G98.7Very high97.4Very high2 Ų238.8 Ų38.82%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-131.1140.3-172.500000112.2S291 V292G279-S291 CarbonylContact O-C 3.53Å; G279-S291 WeakPolarHBondContact O-CA 3.28Å; G279-V292 PolarHBondContact N-O 2.98Å; G279-V292 PolarHBondContact O-N 2.54Å
280V98.9Very high97.4Very high0 Ų037.3 Ų37.30%019%0.194CC..EExtended strand (participates in β ladder)trans-143.2140.4169.269.90000111N237 V248 V256 I289 V290N237-V280 HydrophobicContact CB-CG1 4.14Å; N237-V280 PolarHBondContact OD1-N 2.73Å; N237-V280 PolarHBondContact OD1-O 3.12Å; N237-V280 VanDerWaalsContact OD1-O 3.04Å; V248-V280 HydrophobicContact CB-CG2 4.29Å; V248-V280 HydrophobicContact CG1-CB 4.35Å; V248-V280 HydrophobicContact CG1-CG1 3.83Å; V248-V280 HydrophobicContact CG1-CG2 3.59Å; V248-V280 HydrophobicContact CG2-CG1 4.42Å; V248-V280 HydrophobicContact CG2-CG2 3.67Å; V256-V280 HydrophobicContact CG1-CG2 3.95Å; V280-I289 HydrophobicContact CG2-CG2 3.35Å; V280-V290 CarbonylContact C-O 3.57Å; V280-V290 VanDerWaalsContact CA-O 3.23Å; V280-V290 WeakPolarHBondContact CA-O 3.4Å; V280-V290 VanDerWaalsContact CG2-O 3.32Å; V280-V290 WeakPolarHBondContact CG2-O 3.44Å
281K98.6Very high97.5Very high60 Ų6037.1 Ų37.126%0.26119%0.193SC..EExtended strand (participates in β ladder)trans-145.1148.3175.4-69.4-71.8163.7-89.40111.2V22 W24 N237 A239 I289 V290V22-K281 HydrophobicContact CG1-CG 4.36Å; V22-K281 WeakPolarHBondContact O-CG 3.29Å; W24-K281 HydrophobicContact CB-CB 4.38Å; N237-K281 PolarHBondContact OD1-NZ 2.84Å; A239-K281 HydrophobicContact CB-CD 4.12Å; K281-I289 CarbonylContact O-C 3.56Å; K281-I289 WeakPolarHBondContact O-CA 3.41Å; K281-V290 HydrophobicContact CB-CG1 3.88Å; K281-V290 PolarHBondContact N-O 2.97Å; K281-V290 PolarHBondContact O-N 3.11Å
282Y97.8Very high97.5Very high14 Ų1430 Ų306%0.05516%0.162CC..EExtended strand (participates in β ladder)trans-80151.6162.8-80.1-79.4000110.7F240 C241 V248 G286 K288 I289 C303 I305F240-Y282 WeakPolarHBondContact O-CD2 3.34Å; C241-Y282 HydrophobicContact CB-CD1 4.43Å; C241-Y282 HydrophobicContact CB-CD2 3.97Å; C241-Y282 HydrophobicContact CB-CE1 4.19Å; C241-Y282 HydrophobicContact CB-CE2 3.68Å; C241-Y282 HydrophobicContact CB-CG 4.33Å; V248-Y282 HydrophobicContact CB-CD2 4.47Å; V248-Y282 HydrophobicContact CB-CE2 3.65Å; V248-Y282 HydrophobicContact CG1-CD2 3.77Å; V248-Y282 HydrophobicContact CG1-CE2 3.43Å; V248-Y282 VanDerWaalsContact CG1-CE2 3.43Å; Y282-G286 WeakPolarHBondContact CD1-O 3.18Å; Y282-K288 CarbonylContact C-O 3.56Å; Y282-K288 WeakPolarHBondContact CA-O 3.33Å; Y282-K288 WeakPolarHBondContact CD1-O 3.35Å; Y282-I289 HydrophobicContact CD1-CD1 4.46Å; Y282-I289 HydrophobicContact CD1-CG1 3.62Å; Y282-I289 HydrophobicContact CE1-CD1 3.69Å; Y282-I289 HydrophobicContact CE1-CG1 3.34Å; Y282-I289 HydrophobicContact CG-CG1 4.36Å; Y282-C303 HydrophobicContact CE1-CB 4.23Å; Y282-I305 HydrophobicContact CE1-CD1 3.91Å
283N95.9Very high97.5Very high2 Ų228.3 Ų28.31%0.01115%0.153CC..  trans-74.1170.516381.6-34.9000111.2W24 E33 N285 G286 S287 K288W24-N283 HydrophobicContact CD2-CB 3.55Å; W24-N283 VanDerWaalsContact CE2-CB 3.4Å; W24-N283 HydrophobicContact CE3-CB 3.88Å; W24-N283 HydrophobicContact CG-CB 4.03Å; W24-N283 HydrophobicContact CH2-CB 4.1Å; W24-N283 HydrophobicContact CZ2-CB 3.72Å; W24-N283 HydrophobicContact CZ3-CB 4.15Å; E33-N283 WeakPolarHBondContact OE1-CB 3.36Å; E33-N283 PolarHBondContact OE1-ND2 2.59Å; N283-N285 VanDerWaalsContact CG-OD1 3.28Å; N283-N285 PolarHBondContact ND2-OD1 2.94Å; N283-N285 PolarHBondContact O-N 2.72Å; N283-N285 PolarHBondContact OD1-OD1 2.88Å; N283-G286 PolarHBondContact O-N 3.03Å; N283-G286 PolarHBondContact OD1-N 3.24Å; N283-G286 VanDerWaalsContact OD1-N 3.15Å; N283-S287 PolarHBondContact OD1-N 2.8Å; N283-K288 HydrophobicContact CB-CB 4.23Å; N283-K288 PolarHBondContact N-O 2.92Å; N283-K288 PolarHBondContact OD1-N 3.35Å; N283-K288 PolarHBondContact OD1-O 3.28Å
284G92.8Very high97.5Very high50 Ų5030 Ų3052%0.51516%0.162SC..THydrogen-bonded Turntrans-62.7-17-169.200000116.1
285N92.8Very high97.5Very high110 Ų11025.3 Ų25.359%0.58814%0.141SC*.THydrogen-bonded Turntrans-111.43.2176.769.111.3000113.9N283 S287N283-N285 VanDerWaalsContact CG-OD1 3.28Å; N283-N285 PolarHBondContact ND2-OD1 2.94Å; N283-N285 PolarHBondContact O-N 2.72Å; N283-N285 PolarHBondContact OD1-OD1 2.88Å; N285-S287 PolarHBondContact O-N 3.3Å; N285-S287 WeakPolarHBondContact OD1-CB 3.44Å; N285-S287 PolarHBondContact OD1-N 3.01Å; N285-S287 PolarHBondContact OD1-OG 2.81Å
286G95.2Very high97.5Very high2 Ų225 Ų252%0.02114%0.137CC..SBendtrans78-8.6179.200000115.8Y282 N283 K288 I305Y282-G286 WeakPolarHBondContact CD1-O 3.18Å; N283-G286 PolarHBondContact O-N 3.03Å; N283-G286 PolarHBondContact OD1-N 3.24Å; N283-G286 VanDerWaalsContact OD1-N 3.15Å; G286-K288 PolarHBondContact O-N 2.91Å; G286-I305 WeakPolarHBondContact O-CD1 3.31Å
287S94.7Very high97.5Very high34 Ų3424.1 Ų24.124%0.23813%0.133CC..SBendtrans-71.5-13.8-176.566.20000114.3N283 N285 C303N283-S287 PolarHBondContact OD1-N 2.8Å; N285-S287 PolarHBondContact O-N 3.3Å; N285-S287 WeakPolarHBondContact OD1-CB 3.44Å; N285-S287 PolarHBondContact OD1-N 3.01Å; N285-S287 PolarHBondContact OD1-OG 2.81Å; S287-C303 WeakPolarHBondContact CA-O 3.47Å; S287-C303 PolarHBondContact O-N 3.44Å
288K96.6Very high97.5Very high31 Ų3124.1 Ų24.114%0.13513%0.133CC..EExtended strand (participates in β ladder)trans-138.2151-177.6-66.9173.9175.935.70111.9L8 W24 W49 Y282 N283 G286 I300 Y301 D302L8-K288 HydrophobicContact CD1-CD 4.2Å; L8-K288 HydrophobicContact CD1-CG 4.19Å; W24-K288 HydrophobicContact CH2-CB 3.66Å; W24-K288 HydrophobicContact CH2-CD 4.18Å; W24-K288 HydrophobicContact CZ2-CB 4.44Å; W24-K288 HydrophobicContact CZ3-CB 3.96Å; W49-K288 HydrophobicContact CZ2-CD 4.05Å; Y282-K288 CarbonylContact C-O 3.56Å; Y282-K288 WeakPolarHBondContact CA-O 3.33Å; Y282-K288 WeakPolarHBondContact CD1-O 3.35Å; N283-K288 HydrophobicContact CB-CB 4.23Å; N283-K288 PolarHBondContact N-O 2.92Å; N283-K288 PolarHBondContact OD1-N 3.35Å; N283-K288 PolarHBondContact OD1-O 3.28Å; G286-K288 PolarHBondContact O-N 2.91Å; K288-I300 HydrophobicContact CB-CG2 4.46Å; K288-I300 HydrophobicContact CD-CG2 4.41Å; K288-Y301 VanDerWaalsContact CA-O 3.29Å; K288-Y301 WeakPolarHBondContact CA-O 3.27Å; K288-D302 IonicContact NZ-OD1 2.7Å
289I98.4Very high97.5Very high0 Ų022.1 Ų22.10%013%0.126CC..EExtended strand (participates in β ladder)trans-120136.4174.4-64.7161.7000108.1V248 V256 V258 F270 V280 K281 Y282 I300 Y301 C303V248-I289 HydrophobicContact CB-CD1 4.32Å; V248-I289 HydrophobicContact CG2-CD1 3.99Å; V248-I289 HydrophobicContact CG2-CG2 4.16Å; V256-I289 HydrophobicContact CG1-CG2 4.43Å; V258-I289 HydrophobicContact CG2-CD1 3.69Å; F270-I289 HydrophobicContact CE2-CD1 4.24Å; V280-I289 HydrophobicContact CG2-CG2 3.35Å; K281-I289 CarbonylContact O-C 3.56Å; K281-I289 WeakPolarHBondContact O-CA 3.41Å; Y282-I289 HydrophobicContact CD1-CD1 4.46Å; Y282-I289 HydrophobicContact CD1-CG1 3.62Å; Y282-I289 HydrophobicContact CE1-CD1 3.69Å; Y282-I289 HydrophobicContact CE1-CG1 3.34Å; Y282-I289 HydrophobicContact CG-CG1 4.36Å; I289-I300 CarbonylContact O-C 3.51Å; I289-I300 WeakPolarHBondContact O-CA 3.41Å; I289-Y301 HydrophobicContact CB-CD2 4.03Å; I289-Y301 HydrophobicContact CG2-CD2 3.96Å; I289-Y301 HydrophobicContact CG2-CE2 4.47Å; I289-Y301 PolarHBondContact N-O 3.16Å; I289-Y301 VanDerWaalsContact N-O 3.14Å; I289-Y301 PolarHBondContact O-N 2.86Å; I289-C303 HydrophobicContact CD1-CB 4.09Å; I289-C303 HydrophobicContact CG1-CB 4.26Å
290V98.8Very high97.5Very high0 Ų022 Ų220%013%0.125CC..EExtended strand (participates in β ladder)trans-105.2139.2163.864.20000109.6V22 W24 V35 V280 K281 I298 H299 I300V22-V290 HydrophobicContact CG1-CG1 4.15Å; V22-V290 HydrophobicContact CG2-CG1 3.74Å; V22-V290 HydrophobicContact CG2-CG2 3.93Å; W24-V290 HydrophobicContact CB-CG1 4.33Å; W24-V290 HydrophobicContact CD2-CG1 4.39Å; W24-V290 HydrophobicContact CE3-CB 3.49Å; W24-V290 VanDerWaalsContact CE3-CB 3.49Å; W24-V290 HydrophobicContact CE3-CG1 3.52Å; W24-V290 HydrophobicContact CZ3-CB 3.65Å; W24-V290 HydrophobicContact CZ3-CG1 4.21Å; V35-V290 HydrophobicContact CG1-CG2 4.23Å; V280-V290 CarbonylContact C-O 3.57Å; V280-V290 VanDerWaalsContact CA-O 3.23Å; V280-V290 WeakPolarHBondContact CA-O 3.4Å; V280-V290 VanDerWaalsContact CG2-O 3.32Å; V280-V290 WeakPolarHBondContact CG2-O 3.44Å; K281-V290 HydrophobicContact CB-CG1 3.88Å; K281-V290 PolarHBondContact N-O 2.97Å; K281-V290 PolarHBondContact O-N 3.11Å; V290-I298 HydrophobicContact CG2-CG2 3.45Å; V290-I298 VanDerWaalsContact CG2-CG2 3.45Å; V290-H299 CarbonylContact C-O 3.59Å; V290-H299 VanDerWaalsContact CA-O 3.27Å; V290-H299 WeakPolarHBondContact CA-O 3.5Å; V290-I300 HydrophobicContact CB-CD1 3.66Å; V290-I300 HydrophobicContact CG2-CD1 3.57Å
291S98.9Very high97.4Very high0 Ų022 Ų220%013%0.125CC..EExtended strand (participates in β ladder)trans-132.1153.5166.167.60000112.8H273 G279 I298 H299 Y301H273-S291 PolarHBondContact CD2-OG 3.25Å; H273-S291 PolarHBondContact NE2-OG 3.29Å; G279-S291 CarbonylContact O-C 3.53Å; G279-S291 WeakPolarHBondContact O-CA 3.28Å; S291-I298 WeakPolarHBondContact O-CA 3.3Å; S291-H299 PolarHBondContact N-O 3.49Å; S291-H299 PolarHBondContact O-N 2.71Å; S291-Y301 WeakPolarHBondContact OG-CE2 3.24Å; S291-Y301 PolarHBondContact OG-OH 2.73Å
292V98.9Very high97.3Very high0 Ų020.1 Ų20.10%012%0.117CC..EExtended strand (participates in β ladder)trans-141.4151.6-178.8-58.70000110.9I19 V22 T37 V277 W278 G279 E297 I298I19-V292 HydrophobicContact CB-CB 3.87Å; I19-V292 HydrophobicContact CB-CG2 4.21Å; I19-V292 HydrophobicContact CG2-CB 3.6Å; I19-V292 HydrophobicContact CG2-CG1 3.97Å; I19-V292 HydrophobicContact CG2-CG2 3.7Å; V22-V292 HydrophobicContact CB-CB 4.48Å; V22-V292 HydrophobicContact CB-CG1 3.82Å; V22-V292 HydrophobicContact CB-CG2 3.77Å; V22-V292 HydrophobicContact CG1-CG1 4.19Å; V22-V292 HydrophobicContact CG1-CG2 3.78Å; V22-V292 HydrophobicContact CG2-CG1 4.02Å; T37-V292 HydrophobicContact CG2-CG1 4.07Å; V277-V292 CarbonylContact C-O 3.54Å; V277-V292 WeakPolarHBondContact CG1-O 3.35Å; W278-V292 PolarHBondContact N-O 3.03Å; G279-V292 PolarHBondContact N-O 2.98Å; G279-V292 PolarHBondContact O-N 2.54Å; V292-E297 WeakPolarHBondContact CA-O 3.35Å; V292-I298 HydrophobicContact CG1-CB 4.36Å; V292-I298 HydrophobicContact CG1-CG1 3.96Å; V292-I298 HydrophobicContact CG1-CG2 4.15Å
293G98.5Very high97Very high0 Ų019.5 Ų19.50%012%0.115CC..EExtended strand (participates in β ladder)trans-156.9-173-173.500000116.9I19 Q276 D295 Q296I19-G293 PolarHBondContact N-O 2.79Å; Q276-G293 CarbonylContact O-C 3.51Å; Q276-G293 WeakPolarHBondContact O-CA 3.36Å; G293-D295 PolarHBondContact O-N 2.82Å; G293-Q296 PolarHBondContact O-N 3.49Å
294D98.7Very high96.5Very high41 Ų4121.2 Ų21.222%0.21913%0.126CC..THydrogen-bonded Turntrans-66.2-17.7176.4-81.8-13000112.9A18 D275 Q276 W278 Q296A18-D294 HydrophobicContact CB-CB 4.45Å; A18-D294 WeakPolarHBondContact CB-OD1 3.44Å; D275-D294 HydrophobicContact CB-CB 3.84Å; Q276-D294 HydrophobicContact CB-CB 4.44Å; Q276-D294 PolarHBondContact NE2-OD2 2.85Å; Q276-D294 PolarHBondContact O-N 2.6Å; W278-D294 VanDerWaalsContact CD1-OD1 3.27Å; W278-D294 VanDerWaalsContact NE1-CG 3.29Å; W278-D294 PolarHBondContact NE1-OD1 3.03Å; W278-D294 PolarHBondContact NE1-OD2 3Å; D294-Q296 PolarHBondContact O-N 2.83Å
295D98.5Very high95.5Very high27 Ų2724 Ų2414%0.14413%0.128CC..THydrogen-bonded Turntrans-75.81.4173.754.811.4000113.9H273 Q274 D275 G293 E297H273-D295 WeakPolarHBondContact CA-OD2 3.23Å; H273-D295 VanDerWaalsContact CB-OD2 3.26Å; H273-D295 WeakPolarHBondContact CB-OD2 3.3Å; H273-D295 IonicContact CE1-OD1 3.63Å; H273-D295 IonicContact CE1-OD2 3.44Å; H273-D295 IonicContact CG-OD2 3.98Å; H273-D295 VanDerWaalsContact ND1-CG 3.26Å; H273-D295 IonicContact ND1-OD1 3.05Å; H273-D295 PolarHBondContact ND1-OD1 3.4Å; H273-D295 IonicContact ND1-OD2 3.43Å; H273-D295 PolarHBondContact ND1-OD2 2.9Å; Q274-D295 HydrophobicContact CB-CB 4.34Å; Q274-D295 PolarHBondContact N-OD2 2.65Å; D275-D295 HydrophobicContact CB-CB 4.22Å; G293-D295 PolarHBondContact O-N 2.82Å; D295-E297 HydrophobicContact CB-CG 4.28Å; D295-E297 WeakPolarHBondContact O-CG 3.48Å; D295-E297 PolarHBondContact O-N 2.87Å; D295-E297 PolarHBondContact OD1-N 3.08Å
296Q98.6Very high95.6Very high61 Ų6119.7 Ų19.729%0.28511%0.105SC..SBendtrans67.518.9177.6-42.5175.5-1200113.4A14 H15 D16 G293 D294A14-Q296 PolarHBondContact N-O 2.93Å; H15-Q296 PolarHBondContact O-OE1 2.8Å; D16-Q296 PolarHBondContact O-NE2 3.27Å; D16-Q296 VanDerWaalsContact O-NE2 3.11Å; G293-Q296 PolarHBondContact O-N 3.49Å; D294-Q296 PolarHBondContact O-N 2.83Å
297E98.7Very high95.6Very high31 Ų3120.6 Ų20.615%0.14511%0.109CC..  trans-107.5152-175.6-53-169.8157.900112.4Q11 V292 D295 H299Q11-E297 WeakPolarHBondContact O-CA 3.26Å; V292-E297 WeakPolarHBondContact CA-O 3.35Å; D295-E297 HydrophobicContact CB-CG 4.28Å; D295-E297 WeakPolarHBondContact O-CG 3.48Å; D295-E297 PolarHBondContact O-N 2.87Å; D295-E297 PolarHBondContact OD1-N 3.08Å; E297-H299 IonicContact OE2-CE1 3.5Å; E297-H299 PolarHBondContact OE2-CE1 3.4Å; E297-H299 IonicContact OE2-NE2 3.72Å; E297-H299 PolarHBondContact OE2-NE2 3.38Å
298I98.8Very high95.7Very high0 Ų019.9 Ų19.90%010%0.102CC..EExtended strand (participates in β ladder)trans-111.6123.6165-51.6167.5000108.2Q11 A14 I19 T37 W47 L54 V290 S291 V292 I300Q11-I298 HydrophobicContact CB-CB 4.1Å; Q11-I298 PolarHBondContact N-O 3.16Å; Q11-I298 PolarHBondContact O-N 2.59Å; A14-I298 HydrophobicContact CB-CD1 3.63Å; A14-I298 HydrophobicContact CB-CG1 3.61Å; I19-I298 HydrophobicContact CD1-CG1 4.07Å; T37-I298 HydrophobicContact CG2-CD1 3.66Å; T37-I298 HydrophobicContact CG2-CG1 4.1Å; W47-I298 HydrophobicContact CD2-CD1 4.11Å; W47-I298 HydrophobicContact CG-CD1 4.42Å; W47-I298 HydrophobicContact CZ2-CD1 3.85Å; L54-I298 HydrophobicContact CD1-CB 4.03Å; L54-I298 HydrophobicContact CD1-CD1 4.14Å; L54-I298 HydrophobicContact CD1-CG2 3.62Å; V290-I298 HydrophobicContact CG2-CG2 3.45Å; V290-I298 VanDerWaalsContact CG2-CG2 3.45Å; S291-I298 WeakPolarHBondContact O-CA 3.3Å; V292-I298 HydrophobicContact CG1-CB 4.36Å; V292-I298 HydrophobicContact CG1-CG1 3.96Å; V292-I298 HydrophobicContact CG1-CG2 4.15Å; I298-I300 HydrophobicContact CG2-CD1 4.36Å
299H98.8Very high95.6Very high0 Ų019.2 Ų19.20%010%0.1CC..EExtended strand (participates in β ladder)trans-109.3135.7174.1-69.1153.3000111.1I7 K10 D272 H273 V290 S291 E297 Y301I7-H299 HydrophobicContact CD1-CB 4.02Å; K10-H299 WeakPolarHBondContact CD-NE2 3.39Å; K10-H299 WeakPolarHBondContact CE-NE2 3.2Å; K10-H299 VanDerWaalsContact CG-CD2 3.47Å; K10-H299 WeakPolarHBondContact CG-CD2 3.47Å; D272-H299 PolarHBondContact O-CE1 3.26Å; H273-H299 AromaticContact CD2-ND1 3.35Å; H273-H299 PolarHBondContact CD2-ND1 3.09Å; H273-H299 VanDerWaalsContact CD2-ND1 3.35Å; H273-H299 AromaticContact CE1-CE1 3.89Å; H273-H299 AromaticContact CE1-CG 4Å; H273-H299 AromaticContact CE1-ND1 3.36Å; H273-H299 PolarHBondContact CE1-ND1 3.22Å; H273-H299 AromaticContact CG-CE1 3.89Å; H273-H299 AromaticContact CG-ND1 3.56Å; H273-H299 AromaticContact ND1-CE1 3.74Å; H273-H299 AromaticContact ND1-ND1 3.56Å; H273-H299 AromaticContact NE2-CG 3.83Å; H273-H299 AromaticContact NE2-ND1 3.21Å; H273-H299 PolarHBondContact NE2-ND1 3.26Å; V290-H299 CarbonylContact C-O 3.59Å; V290-H299 VanDerWaalsContact CA-O 3.27Å; V290-H299 WeakPolarHBondContact CA-O 3.5Å; S291-H299 PolarHBondContact N-O 3.49Å; S291-H299 PolarHBondContact O-N 2.71Å; E297-H299 IonicContact OE2-CE1 3.5Å; E297-H299 PolarHBondContact OE2-CE1 3.4Å; E297-H299 IonicContact OE2-NE2 3.72Å; E297-H299 PolarHBondContact OE2-NE2 3.38Å; H299-Y301 HydrophobicContact CB-CE1 4.16Å; H299-Y301 HydrophobicContact CB-CE2 3.79Å; H299-Y301 VanDerWaalsContact CB-CZ 3.48Å; H299-Y301 VanDerWaalsContact CB-OH 3.26Å; H299-Y301 WeakPolarHBondContact CB-OH 3.33Å; H299-Y301 PolarHBondContact ND1-OH 2.7Å
300I98.4Very high95.5Very high0 Ų020.4 Ų20.40%011%0.107CC..EExtended strand (participates in β ladder)trans-115.8126.1172.4-51.9-67.5000108.5L8 F9 W24 W49 L54 K288 I289 V290 I298L8-I300 WeakPolarHBondContact CA-O 3.46Å; L8-I300 WeakPolarHBondContact CB-O 3.38Å; L8-I300 PolarHBondContact N-O 2.86Å; F9-I300 HydrophobicContact CB-CB 4.21Å; F9-I300 HydrophobicContact CB-CG1 4.47Å; F9-I300 HydrophobicContact CD1-CG1 4.44Å; F9-I300 PolarHBondContact N-O 3.42Å; F9-I300 VanDerWaalsContact N-O 3.13Å; F9-I300 PolarHBondContact O-N 3.33Å; W24-I300 HydrophobicContact CH2-CD1 3.79Å; W24-I300 HydrophobicContact CH2-CG2 3.78Å; W24-I300 HydrophobicContact CZ3-CD1 3.65Å; W24-I300 HydrophobicContact CZ3-CG2 4.16Å; W49-I300 HydrophobicContact CE3-CG1 4.05Å; W49-I300 HydrophobicContact CE3-CG2 4.47Å; W49-I300 HydrophobicContact CH2-CB 3.95Å; W49-I300 HydrophobicContact CH2-CG1 4.18Å; W49-I300 HydrophobicContact CH2-CG2 3.64Å; W49-I300 HydrophobicContact CZ2-CG2 3.83Å; W49-I300 HydrophobicContact CZ3-CB 3.98Å; W49-I300 HydrophobicContact CZ3-CG1 3.68Å; W49-I300 HydrophobicContact CZ3-CG2 3.99Å; L54-I300 HydrophobicContact CD1-CD1 4.32Å; L54-I300 HydrophobicContact CD1-CG1 4.21Å; L54-I300 HydrophobicContact CG-CG1 4.41Å; K288-I300 HydrophobicContact CB-CG2 4.46Å; K288-I300 HydrophobicContact CD-CG2 4.41Å; I289-I300 CarbonylContact O-C 3.51Å; I289-I300 WeakPolarHBondContact O-CA 3.41Å; V290-I300 HydrophobicContact CB-CD1 3.66Å; V290-I300 HydrophobicContact CG2-CD1 3.57Å; I298-I300 HydrophobicContact CG2-CD1 4.36Å
301Y97.9Very high95.3Very high0 Ų021.8 Ų21.80%011%0.114CC..EExtended strand (participates in β ladder)trans-114.5149.9-179.9-45-89.7000111.2G6 I7 F270 D272 K288 I289 S291 H299G6-Y301 CarbonylContact O-C 3.55Å; G6-Y301 VanDerWaalsContact O-CA 3.3Å; G6-Y301 WeakPolarHBondContact O-CA 3.33Å; I7-Y301 HydrophobicContact CB-CD1 4.1Å; I7-Y301 HydrophobicContact CB-CE1 4.41Å; I7-Y301 HydrophobicContact CD1-CD1 4.18Å; I7-Y301 HydrophobicContact CD1-CE1 3.76Å; I7-Y301 HydrophobicContact CG1-CD1 4.28Å; I7-Y301 HydrophobicContact CG1-CE1 4.36Å; F270-Y301 HydrophobicContact CB-CD1 4.12Å; F270-Y301 HydrophobicContact CB-CE1 3.63Å; F270-Y301 AromaticContact CD1-CD1 3.31Å; F270-Y301 HydrophobicContact CD1-CD1 3.31Å; F270-Y301 AromaticContact CD1-CE1 3.73Å; F270-Y301 HydrophobicContact CD1-CE1 3.73Å; F270-Y301 HydrophobicContact CD1-CG 4.03Å; F270-Y301 HydrophobicContact CD2-CD1 4.07Å; F270-Y301 HydrophobicContact CD2-CD2 4.45Å; F270-Y301 HydrophobicContact CD2-CE1 4.27Å; F270-Y301 HydrophobicContact CD2-CG 4.15Å; F270-Y301 AromaticContact CE1-CD1 3.59Å; F270-Y301 HydrophobicContact CE1-CD1 3.59Å; F270-Y301 HydrophobicContact CE1-CE1 4.43Å; F270-Y301 AromaticContact CE1-CG 3.93Å; F270-Y301 HydrophobicContact CE1-CG 3.93Å; F270-Y301 HydrophobicContact CE2-CD1 4.29Å; F270-Y301 HydrophobicContact CE2-CD2 4.5Å; F270-Y301 HydrophobicContact CE2-CG 4.06Å; F270-Y301 AromaticContact CG-CD1 3.57Å; F270-Y301 HydrophobicContact CG-CD1 3.57Å; F270-Y301 AromaticContact CG-CE1 3.62Å; F270-Y301 HydrophobicContact CG-CE1 3.62Å; F270-Y301 HydrophobicContact CG-CG 4.13Å; F270-Y301 HydrophobicContact CZ-CD1 4.07Å; F270-Y301 AromaticContact CZ-CG 3.94Å; F270-Y301 HydrophobicContact CZ-CG 3.94Å; D272-Y301 HydrophobicContact CB-CE1 4.2Å; D272-Y301 WeakPolarHBondContact OD2-CE1 3.27Å; K288-Y301 VanDerWaalsContact CA-O 3.29Å; K288-Y301 WeakPolarHBondContact CA-O 3.27Å; I289-Y301 HydrophobicContact CB-CD2 4.03Å; I289-Y301 HydrophobicContact CG2-CD2 3.96Å; I289-Y301 HydrophobicContact CG2-CE2 4.47Å; I289-Y301 PolarHBondContact N-O 3.16Å; I289-Y301 VanDerWaalsContact N-O 3.14Å; I289-Y301 PolarHBondContact O-N 2.86Å; S291-Y301 WeakPolarHBondContact OG-CE2 3.24Å; S291-Y301 PolarHBondContact OG-OH 2.73Å; H299-Y301 HydrophobicContact CB-CE1 4.16Å; H299-Y301 HydrophobicContact CB-CE2 3.79Å; H299-Y301 VanDerWaalsContact CB-CZ 3.48Å; H299-Y301 VanDerWaalsContact CB-OH 3.26Å; H299-Y301 WeakPolarHBondContact CB-OH 3.33Å; H299-Y301 PolarHBondContact ND1-OH 2.7Å
302D96Very high95Very high19 Ų1923.4 Ų23.410%0.10212%0.122CC..EExtended strand (participates in β ladder)trans-79.6134165.6-151.725000109.4G6 L8 K288G6-D302 PolarHBondContact O-N 3.3Å; L8-D302 HydrophobicContact CD1-CB 3.71Å; L8-D302 HydrophobicContact CD2-CB 3.98Å; L8-D302 HydrophobicContact CG-CB 3.76Å; K288-D302 IonicContact NZ-OD1 2.7Å
303C91.9Very high94.7Very high1 Ų125.2 Ų25.21%0.00713%0.131CC..  trans-122.191.6176.8-155.80000108.1Y5 Y282 S287 I289 I305Y5-C303 VanDerWaalsContact CE1-SG 3.56Å; Y282-C303 HydrophobicContact CE1-CB 4.23Å; S287-C303 WeakPolarHBondContact CA-O 3.47Å; S287-C303 PolarHBondContact O-N 3.44Å; I289-C303 HydrophobicContact CD1-CB 4.09Å; I289-C303 HydrophobicContact CG1-CB 4.26Å; C303-I305 VanDerWaalsContact C-N 3.33Å; C303-I305 HydrophobicContact CB-CD1 4.21Å; C303-I305 HydrophobicContact CB-CG1 4.04Å; C303-I305 WeakPolarHBondContact O-CG1 3.32Å; C303-I305 PolarHBondContact O-N 3.36Å; C303-I305 WeakPolarHBondContact SG-CD1 3.4Å; C303-I305 WeakPolarHBondContact SG-CG1 3.24Å
304P83.7Confident94.4Very high38 Ų3827.3 Ų27.325%0.24714%0.142CC..  trans-73.288.917630.1-35.2000110N3 Y5N3-P304 HydrophobicContact CB-CB 3.66Å; N3-P304 WeakPolarHBondContact O-CB 3.41Å; N3-P304 WeakPolarHBondContact O-CG 3.38Å; Y5-P304 HydrophobicContact CD1-CG 4.33Å; Y5-P304 HydrophobicContact CD2-CG 4.02Å; Y5-P304 HydrophobicContact CE1-CG 4.4Å; Y5-P304 HydrophobicContact CE2-CG 4.1Å; Y5-P304 HydrophobicContact CG-CG 4.13Å
305I72.6Confident94Very high109 Ų10926 Ų2656%0.55914%0.135SC*.  trans-126.10174.115.3178.5000109.7C241 H246 Y282 G286 C303C241-I305 HydrophobicContact CB-CD1 4.33Å; C241-I305 WeakPolarHBondContact SG-CD1 3.31Å; H246-I305 HydrophobicContact CB-CD1 4.48Å; H246-I305 WeakPolarHBondContact CE1-CG2 3.47Å; H246-I305 WeakPolarHBondContact ND1-CG2 3.35Å; Y282-I305 HydrophobicContact CE1-CD1 3.91Å; G286-I305 WeakPolarHBondContact O-CD1 3.31Å; C303-I305 VanDerWaalsContact C-N 3.33Å; C303-I305 HydrophobicContact CB-CD1 4.21Å; C303-I305 HydrophobicContact CB-CG1 4.04Å; C303-I305 WeakPolarHBondContact O-CG1 3.32Å; C303-I305 PolarHBondContact O-N 3.36Å; C303-I305 WeakPolarHBondContact SG-CD1 3.4Å; C303-I305 WeakPolarHBondContact SG-CG1 3.24Å

Retrieved 305 of 305 residues in 1393.4 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).