A0A077Z3Y8_TRITR Loading...

Katanin p80 WD40 repeat-containing subunit B1

AlphaFold DB , UniProt , Accession A0A077Z3Y8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 416 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
1M36.9Very low40.7Very low244 Ų244129.8 Ų129.8100%1.20272%0.72SS**  0125.70-77.5-177.2-88.400106.7A3M1-A3 PolarHBondContact O-N 3.34Å
2M36.1Very low44.1Very low196 Ų196125.8 Ų125.897%0.96672%0.717SS**  trans-58.4126.7-176.9-75.6-176.3-179.700109.6G4M2-G4 PolarHBondContact O-N 2.92Å; M2-G4 VanDerWaalsContact O-N 3.14Å
3A38.3Very low47.8Very low98 Ų98121.2 Ų121.281%0.8169%0.686SS**  trans-63.8110.6163.600000106.5M1 T5M1-A3 PolarHBondContact O-N 3.34Å; A3-T5 PolarHBondContact O-N 3.26Å; A3-T5 VanDerWaalsContact O-N 3.13Å
4G33.6Very low51.1Low66 Ų66118.8 Ų118.868%0.6866%0.664SS**  trans-61.3115173.700000108.3M2 V6M2-G4 PolarHBondContact O-N 2.92Å; M2-G4 VanDerWaalsContact O-N 3.14Å; G4-V6 PolarHBondContact O-N 2.82Å
5T31.1Very low54.1Low135 Ų135114.6 Ų114.683%0.82864%0.638SS**  trans-58.9103.2159.915.20000107A3 L7A3-T5 PolarHBondContact O-N 3.26Å; A3-T5 VanDerWaalsContact O-N 3.13Å; T5-L7 PolarHBondContact O-N 3.14Å
6V34.4Very low56.8Low116 Ų116107.7 Ų107.770%0.70360%0.599SS**  trans-64.4105.3164.8178.80000105.5G4 Y8G4-V6 PolarHBondContact O-N 2.82Å; V6-Y8 VanDerWaalsContact C-N 3.31Å; V6-Y8 HydrophobicContact CG1-CD2 4.14Å; V6-Y8 HydrophobicContact CG1-CE2 4.21Å; V6-Y8 PolarHBondContact O-N 2.95Å
7L33.8Very low59.3Low155 Ų155101.5 Ų101.581%0.81257%0.565SS**  trans-67.696.8165.8-74.5159.5000105.5T5 Q9T5-L7 PolarHBondContact O-N 3.14Å; L7-Q9 PolarHBondContact O-N 2.9Å
8Y40.2Very low61.3Low138 Ų138104 Ų10454%0.54157%0.569SS.*  trans-61110.8162.2-90.4-90.2000106.1V6 D10V6-Y8 VanDerWaalsContact C-N 3.31Å; V6-Y8 HydrophobicContact CG1-CD2 4.14Å; V6-Y8 HydrophobicContact CG1-CE2 4.21Å; V6-Y8 PolarHBondContact O-N 2.95Å; Y8-D10 VanDerWaalsContact C-N 3.33Å; Y8-D10 PolarHBondContact O-N 2.96Å
9Q46.1Very low63.2Low148 Ų148100.4 Ų100.469%0.69255%0.554SS**  trans-77.494.4167.2-78.7-176.5-38.600105.8L7 H11L7-Q9 PolarHBondContact O-N 2.9Å; Q9-H11 PolarHBondContact O-N 3.25Å
10D53.6Low64.8Low106 Ų106102.5 Ų102.557%0.56757%0.573SS**  trans-64.2116.6176.6-66.1-27.9000109.2Y8Y8-D10 VanDerWaalsContact C-N 3.33Å; Y8-D10 PolarHBondContact O-N 2.96Å
11H63.6Low66.2Low26 Ų26102.3 Ų102.312%0.1256%0.563CS.*  trans-77.6132.1173.8-51.9-69.6000109.3Q9 M13 T412 D415Q9-H11 PolarHBondContact O-N 3.25Å; H11-M13 PolarHBondContact O-N 2.87Å; H11-M13 VanDerWaalsContact O-N 3.15Å; H11-T412 WeakPolarHBondContact CB-OG1 3.44Å; H11-D415 IonicContact CE1-OD2 3.86Å; H11-D415 PolarHBondContact CE1-OD2 2.92Å; H11-D415 IonicContact ND1-OD2 3.35Å; H11-D415 PolarHBondContact ND1-OD2 3.12Å
12A81.3Confident68.9Low82 Ų8293.7 Ų93.768%0.67852%0.522SS*.  trans-71.5111.7-179.600000110.3
13M91.8Very high71.9Confident65 Ų6584.7 Ų84.732%0.3248%0.478SS..  trans-63.9134.9170.1-60.6-174.2-72.600110.6H11 T380 H383 W403 W410H11-M13 PolarHBondContact O-N 2.87Å; H11-M13 VanDerWaalsContact O-N 3.15Å; M13-T380 HydrophobicContact CG-CG2 3.59Å; M13-T380 HydrophobicContact SD-CG2 3.62Å; M13-H383 PolarHBondContact SD-CE1 2.65Å; M13-W403 HydrophobicContact CB-CH2 4.24Å; M13-W403 HydrophobicContact CG-CH2 3.93Å; M13-W403 HydrophobicContact CG-CZ2 4.21Å; M13-W403 HydrophobicContact SD-CH2 4.21Å; M13-W403 HydrophobicContact SD-CZ2 3.92Å; M13-W410 HydrophobicContact CB-CE3 4.24Å; M13-W410 HydrophobicContact CB-CZ3 4.44Å
14K94.8Very high74.7Confident88 Ų8880.6 Ų80.638%0.38344%0.442SS..EExtended strand (participates in β ladder)trans-127.6119.5178.5179.3-175.7177.4-170.40111I16 I59 W410 I411K14-I16 HydrophobicContact CD-CG2 4.24Å; K14-I16 HydrophobicContact CG-CG2 4.15Å; K14-I59 PolarHBondContact NZ-O 3.24Å; K14-W410 CarbonylContact O-C 3.53Å; K14-W410 WeakPolarHBondContact O-CA 3.3Å; K14-I411 HydrophobicContact CB-CG1 4.01Å; K14-I411 HydrophobicContact CD-CD1 4.25Å; K14-I411 HydrophobicContact CD-CG1 4.47Å; K14-I411 HydrophobicContact CG-CG1 4.49Å; K14-I411 PolarHBondContact N-O 2.95Å; K14-I411 PolarHBondContact O-N 2.74Å
15Q96Very high77.8Confident56 Ų5677.7 Ų77.726%0.26241%0.411SS..EExtended strand (participates in β ladder)trans-71.1134165.7-171.9176.6-31.600109.5T17 F18 Q408 W410Q15-T17 VanDerWaalsContact CG-O 3.26Å; Q15-T17 WeakPolarHBondContact CG-O 3.4Å; Q15-T17 PolarHBondContact NE2-O 3.02Å; Q15-F18 HydrophobicContact CB-CE1 4.11Å; Q15-F18 HydrophobicContact CB-CZ 4.17Å; Q15-F18 HydrophobicContact CG-CD1 4.33Å; Q15-F18 HydrophobicContact CG-CE1 3.84Å; Q15-F18 HydrophobicContact CG-CZ 4.12Å; Q15-F18 VanDerWaalsContact NE2-CD1 3.26Å; Q15-F18 VanDerWaalsContact O-CZ 3.29Å; Q15-F18 WeakPolarHBondContact O-CZ 3.41Å; Q15-Q408 HydrophobicContact CG-CB 4.15Å; Q15-W410 HydrophobicContact CB-CD2 3.88Å; Q15-W410 HydrophobicContact CB-CE3 3.82Å; Q15-W410 HydrophobicContact CB-CH2 3.73Å; Q15-W410 HydrophobicContact CB-CZ2 3.79Å; Q15-W410 HydrophobicContact CB-CZ3 3.75Å; Q15-W410 HydrophobicContact CG-CD2 4.32Å; Q15-W410 HydrophobicContact CG-CH2 4.41Å; Q15-W410 HydrophobicContact CG-CZ2 3.98Å; Q15-W410 VanDerWaalsContact N-CE3 3.29Å; Q15-W410 VanDerWaalsContact OE1-CZ2 3.22Å
16I97.7Very high81Confident4 Ų471.5 Ų71.52%0.02137%0.373CS..  trans-119-15.8-177.159.7172000113.8K14 L38 V57 I59 L409 I411K14-I16 HydrophobicContact CD-CG2 4.24Å; K14-I16 HydrophobicContact CG-CG2 4.15Å; I16-L38 HydrophobicContact CD1-CB 4.48Å; I16-L38 HydrophobicContact CD1-CD1 3.44Å; I16-L38 VanDerWaalsContact CD1-CD1 3.44Å; I16-V57 HydrophobicContact CD1-CG1 3.79Å; I16-V57 HydrophobicContact CG1-CG1 4.3Å; I16-I59 HydrophobicContact CD1-CG2 4.03Å; I16-L409 HydrophobicContact CD1-CB 3.96Å; I16-L409 HydrophobicContact CG1-CB 3.67Å; I16-L409 WeakPolarHBondContact CG1-O 3.25Å; I16-L409 PolarHBondContact N-O 3.46Å; I16-I411 HydrophobicContact CD1-CG2 4.05Å; I16-I411 HydrophobicContact CG2-CD1 3.97Å; I16-I411 HydrophobicContact CG2-CG1 3.84Å
17T98.3Very high84Confident3 Ų366.3 Ų66.32%0.01834%0.341CS..  trans-115.4150.5171.860.70000110.6Q15 V57 Q408 L409Q15-T17 VanDerWaalsContact CG-O 3.26Å; Q15-T17 WeakPolarHBondContact CG-O 3.4Å; Q15-T17 PolarHBondContact NE2-O 3.02Å; T17-V57 HydrophobicContact CG2-CB 4.29Å; T17-V57 HydrophobicContact CG2-CG1 4.01Å; T17-V57 HydrophobicContact CG2-CG2 4.34Å; T17-Q408 PolarHBondContact O-OE1 2.92Å; T17-Q408 WeakPolarHBondContact OG1-CA 3.29Å; T17-Q408 PolarHBondContact OG1-OE1 3.16Å; T17-L409 HydrophobicContact CG2-CB 3.94Å; T17-L409 HydrophobicContact CG2-CD1 3.85Å; T17-L409 HydrophobicContact CG2-CG 3.79Å; T17-L409 PolarHBondContact OG1-N 2.85Å
18F96.4Very high87.1Confident146 Ų14659.5 Ų59.564%0.6431%0.306SS*.  trans-140.6-4.5-174.3-58.4-86.6000114.2Q15Q15-F18 HydrophobicContact CB-CE1 4.11Å; Q15-F18 HydrophobicContact CB-CZ 4.17Å; Q15-F18 HydrophobicContact CG-CD1 4.33Å; Q15-F18 HydrophobicContact CG-CE1 3.84Å; Q15-F18 HydrophobicContact CG-CZ 4.12Å; Q15-F18 VanDerWaalsContact NE2-CD1 3.26Å; Q15-F18 VanDerWaalsContact O-CZ 3.29Å; Q15-F18 WeakPolarHBondContact O-CZ 3.41Å
19A96.5Very high89.9Confident35 Ų3555.7 Ų55.729%0.28930%0.295SS..SBendtrans-65.3144.2-179.600000110.2R21 H23 Q408A19-R21 HydrophobicContact CB-CG 3.92Å; A19-R21 PolarHBondContact O-N 3.14Å; A19-H23 PolarHBondContact O-CE1 3.09Å; A19-Q408 PolarHBondContact O-NE2 2.99Å
20P95.2Very high92.4Very high142 Ų14248.7 Ų48.792%0.92226%0.262SS*.SBendtrans-77.854.7-178.934.3-37.4000111.6
21R94Very high94.6Very high99 Ų9944.2 Ų44.237%0.37424%0.238SC..SBendtrans-148.9172.4178.463178.8175162.72.5108.8A19 H23 E55A19-R21 HydrophobicContact CB-CG 3.92Å; A19-R21 PolarHBondContact O-N 3.14Å; R21-H23 PolarHBondContact O-CE1 3.13Å; R21-H23 PolarHBondContact O-ND1 2.71Å; R21-H23 VanDerWaalsContact O-ND1 3.15Å; R21-E55 IonicContact CZ-OE1 2.67Å; R21-E55 IonicContact CZ-OE2 2.76Å; R21-E55 IonicContact NH1-OE1 3.99Å; R21-E55 PolarHBondContact NH1-OE1 3.37Å; R21-E55 IonicContact NH1-OE2 3.78Å; R21-E55 VanDerWaalsContact NH2-CD 3.29Å; R21-E55 IonicContact NH2-OE1 2.65Å; R21-E55 PolarHBondContact NH2-OE1 3.48Å; R21-E55 VanDerWaalsContact NH2-OE1 3.15Å; R21-E55 IonicContact NH2-OE2 2.65Å; R21-E55 PolarHBondContact NH2-OE2 2.66Å
22N94.8Very high96.2Very high64 Ų6443.1 Ų43.134%0.34223%0.233SC..  trans-82.3148.9-179.9-59.8-68.6000111.5R43 P44N22-R43 WeakPolarHBondContact CB-O 3.37Å; N22-P44 WeakPolarHBondContact ND2-CA 3.39Å
23H98Very high97.1Very high6 Ų641.5 Ų41.53%0.02822%0.216CC..  trans-130.7113.7174.2-50.678.5000106.7A19 R21 F40 M404 G407 Q408 L409A19-H23 PolarHBondContact O-CE1 3.09Å; R21-H23 PolarHBondContact O-CE1 3.13Å; R21-H23 PolarHBondContact O-ND1 2.71Å; R21-H23 VanDerWaalsContact O-ND1 3.15Å; H23-F40 HydrophobicContact CB-CD2 3.9Å; H23-F40 HydrophobicContact CB-CE2 4.23Å; H23-F40 HydrophobicContact CB-CG 4.31Å; H23-F40 AromaticContact CD2-CD2 3.96Å; H23-F40 AromaticContact CD2-CE2 3.37Å; H23-F40 WeakPolarHBondContact CD2-CE2 3.3Å; H23-F40 AromaticContact CD2-CZ 3.65Å; H23-M404 WeakPolarHBondContact O-CG 3.47Å; H23-G407 PolarHBondContact N-O 3.05Å; H23-G407 VanDerWaalsContact N-O 3.16Å; H23-G407 PolarHBondContact ND1-O 3.25Å; H23-Q408 PolarHBondContact CE1-OE1 2.76Å; H23-Q408 VanDerWaalsContact CE1-OE1 3.28Å; H23-Q408 PolarHBondContact ND1-OE1 2.99Å; H23-L409 HydrophobicContact CB-CD1 4.21Å; H23-L409 HydrophobicContact CB-CD2 3.71Å; H23-L409 HydrophobicContact CB-CG 3.65Å
24L98.2Very high97.4Very high12 Ų1242.7 Ų42.76%0.06322%0.223CC..BIsolated β-bridgetrans-115.4113.5-171-168.163000110.2F40 D41 R43 M404L24-F40 WeakPolarHBondContact O-CA 3.32Å; L24-F40 WeakPolarHBondContact O-CB 3.36Å; L24-D41 PolarHBondContact N-O 3.07Å; L24-D41 PolarHBondContact O-N 2.95Å; L24-R43 HydrophobicContact CD2-CB 3.98Å; L24-R43 VanDerWaalsContact CD2-NH2 3.28Å; L24-M404 VanDerWaalsContact CA-SD 3.59Å; L24-M404 HydrophobicContact CD1-CE 4.3Å; L24-M404 HydrophobicContact CD1-SD 3.58Å; L24-M404 VanDerWaalsContact CD1-SD 3.58Å; L24-M404 HydrophobicContact CG-SD 4.39Å
25L98.6Very high97.5Very high5 Ų538.5 Ų38.53%0.02621%0.205CC..  trans-77138.6169.4-64.2174.8000109.6T30 L38 V39 F40 A391 V393 A402 M404 L409L25-T30 HydrophobicContact CB-CG2 4.19Å; L25-T30 HydrophobicContact CD2-CG2 4.12Å; L25-L38 HydrophobicContact CD2-CD2 4.1Å; L25-V39 WeakPolarHBondContact CD2-O 3.45Å; L25-F40 HydrophobicContact CD2-CB 4.23Å; L25-A391 HydrophobicContact CB-CB 3.97Å; L25-V393 HydrophobicContact CD1-CG2 4.03Å; L25-A402 HydrophobicContact CD1-CB 4.17Å; L25-M404 HydrophobicContact CB-CE 3.95Å; L25-M404 HydrophobicContact CB-CG 4.4Å; L25-M404 HydrophobicContact CB-SD 3.94Å; L25-M404 HydrophobicContact CD1-CG 4.23Å; L25-M404 HydrophobicContact CG-CG 4.13Å; L25-M404 HydrophobicContact CG-SD 4.27Å; L25-M404 PolarHBondContact N-SD 3.48Å; L25-L409 HydrophobicContact CD1-CD2 4.09Å; L25-L409 HydrophobicContact CD2-CD1 4.12Å; L25-L409 HydrophobicContact CD2-CD2 4.17Å; L25-L409 HydrophobicContact CG-CD2 3.73Å
26T98.4Very high97.7Very high6 Ų639 Ų394%0.03721%0.207CC..  trans-68152.2160.6-560000109.1T28 T30 V78 V79 T80T26-T28 PolarHBondContact O-N 3.43Å; T26-T30 VanDerWaalsContact O-CG2 3.27Å; T26-T30 WeakPolarHBondContact O-CG2 3.34Å; T26-V78 HydrophobicContact CG2-CG1 3.84Å; T26-V78 VanDerWaalsContact OG1-C 3.25Å; T26-V78 WeakPolarHBondContact OG1-CA 3.31Å; T26-V79 WeakPolarHBondContact CB-O 3.34Å; T26-V79 PolarHBondContact OG1-N 2.75Å; T26-V79 VanDerWaalsContact OG1-N 3.1Å; T26-V79 PolarHBondContact OG1-O 2.94Å; T26-T80 HydrophobicContact CG2-CG2 3.81Å
27N97.8Very high97.7Very high7 Ų740.2 Ų40.24%0.03721%0.212CC..SBendtrans-60.1-7.3-177.963.265.1000115.4W302 R304 N350 D390N27-W302 HydrophobicContact CB-CD2 4.25Å; N27-W302 HydrophobicContact CB-CE3 3.59Å; N27-W302 HydrophobicContact CB-CH2 4.24Å; N27-W302 HydrophobicContact CB-CZ3 3.6Å; N27-W302 VanDerWaalsContact CG-CE3 3.43Å; N27-W302 VanDerWaalsContact ND2-CD2 3.31Å; N27-W302 VanDerWaalsContact ND2-CH2 3.29Å; N27-W302 WeakPolarHBondContact ND2-CH2 3.36Å; N27-W302 WeakPolarHBondContact ND2-CZ2 3.3Å; N27-W302 WeakPolarHBondContact ND2-CZ3 3.12Å; N27-R304 PolarHBondContact OD1-NH2 2.8Å; N27-N350 PolarHBondContact O-ND2 3.28Å; N27-D390 WeakPolarHBondContact CB-O 3.13Å
28T98.5Very high97.7Very high11 Ų1140 Ų407%0.06721%0.211CC..SBendtrans-160.7162.3-179.7-163.60000111.1T26 T30 V143T26-T28 PolarHBondContact O-N 3.43Å; T28-T30 VanDerWaalsContact C-N 3.33Å; T28-T30 PolarHBondContact O-N 2.83Å; T28-V143 HydrophobicContact CG2-CG1 3.94Å; T28-V143 HydrophobicContact CG2-CG2 4.02Å
29N98.3Very high97.9Very high59 Ų5933.1 Ų33.132%0.31618%0.18SC..  trans50.745.2169-62.220.6000113.7T80 V81N29-T80 CarbonylContact O-C 3.56Å; N29-T80 WeakPolarHBondContact O-CA 3.37Å; N29-V81 WeakPolarHBondContact O-CB 3.28Å; N29-V81 WeakPolarHBondContact O-CG2 3.43Å; N29-V81 PolarHBondContact O-N 3.21Å
30T98.8Very high98Very high0 Ų031.4 Ų31.40%017%0.166CC..  trans-96-7.6178.152.60000113.5L25 T26 T28 V39 V393L25-T30 HydrophobicContact CB-CG2 4.19Å; L25-T30 HydrophobicContact CD2-CG2 4.12Å; T26-T30 VanDerWaalsContact O-CG2 3.27Å; T26-T30 WeakPolarHBondContact O-CG2 3.34Å; T28-T30 VanDerWaalsContact C-N 3.33Å; T28-T30 PolarHBondContact O-N 2.83Å; T30-V39 WeakPolarHBondContact CB-O 3.49Å; T30-V39 WeakPolarHBondContact O-CB 3.23Å; T30-V39 WeakPolarHBondContact O-CG2 3.47Å; T30-V39 PolarHBondContact O-N 3.16Å; T30-V393 VanDerWaalsContact OG1-CG2 3.27Å; T30-V393 WeakPolarHBondContact OG1-CG2 3.21Å
31W98.9Very high98.1Very high12 Ų1224.7 Ų24.75%0.04512%0.123CC..BIsolated β-bridgetrans-90.1143.6-180-70.694.7000111.6S35 W37 L38 I59 V81 V393 F394 P396 W400 A402 I411W31-S35 WeakPolarHBondContact CZ3-O 3.19Å; W31-W37 WeakPolarHBondContact CA-O 3.25Å; W31-L38 HydrophobicContact CD2-CD2 3.47Å; W31-L38 VanDerWaalsContact CD2-CD2 3.47Å; W31-L38 HydrophobicContact CD2-CG 3.75Å; W31-L38 VanDerWaalsContact CE2-CD2 3.4Å; W31-L38 HydrophobicContact CE3-CD1 4.47Å; W31-L38 HydrophobicContact CE3-CD2 4.02Å; W31-L38 HydrophobicContact CE3-CG 3.74Å; W31-L38 HydrophobicContact CG-CD2 3.79Å; W31-L38 HydrophobicContact CG-CG 4.49Å; W31-L38 HydrophobicContact CH2-CD1 3.73Å; W31-L38 HydrophobicContact CH2-CD2 4.41Å; W31-L38 HydrophobicContact CH2-CG 3.91Å; W31-L38 HydrophobicContact CZ2-CD1 3.77Å; W31-L38 HydrophobicContact CZ2-CD2 3.92Å; W31-L38 HydrophobicContact CZ2-CG 3.92Å; W31-L38 HydrophobicContact CZ3-CD1 4.09Å; W31-L38 HydrophobicContact CZ3-CD2 4.45Å; W31-L38 HydrophobicContact CZ3-CG 3.82Å; W31-I59 HydrophobicContact CH2-CD1 4.23Å; W31-I59 HydrophobicContact CH2-CG2 3.9Å; W31-I59 HydrophobicContact CZ3-CD1 3.95Å; W31-I59 HydrophobicContact CZ3-CG1 4.39Å; W31-I59 HydrophobicContact CZ3-CG2 3.62Å; W31-V81 WeakPolarHBondContact O-CB 3.45Å; W31-V393 PolarHBondContact NE1-O 3.34Å; W31-F394 VanDerWaalsContact CD1-C 3.48Å; W31-F394 VanDerWaalsContact NE1-C 3.33Å; W31-F394 PolarHBondContact NE1-O 3.24Å; W31-P396 VanDerWaalsContact CB-CD 3.45Å; W31-P396 HydrophobicContact CB-CG 4.12Å; W31-W400 HydrophobicContact CH2-CB 3.56Å; W31-W400 HydrophobicContact CH2-CG 4.18Å; W31-W400 HydrophobicContact CZ2-CB 3.8Å; W31-W400 HydrophobicContact CZ3-CB 4.45Å; W31-A402 HydrophobicContact CZ2-CB 3.67Å; W31-I411 HydrophobicContact CH2-CG2 3.94Å; W31-I411 HydrophobicContact CZ2-CG2 4.17Å
32T98.7Very high98.3Very high4 Ų421.1 Ų21.13%0.02511%0.112CC..  trans-68.8152.6166.351.70000111.3D34 S35 W37 V39 V81 P396T32-D34 VanDerWaalsContact CB-OD1 3.29Å; T32-D34 WeakPolarHBondContact CB-OD1 3.26Å; T32-D34 PolarHBondContact O-N 3.01Å; T32-D34 PolarHBondContact OG1-OD1 3.3Å; T32-S35 PolarHBondContact O-N 2.88Å; T32-W37 HydrophobicContact CG2-CB 3.71Å; T32-W37 HydrophobicContact CG2-CG 4.37Å; T32-W37 PolarHBondContact N-O 2.88Å; T32-W37 WeakPolarHBondContact OG1-CB 3.49Å; T32-W37 PolarHBondContact OG1-N 3.34Å; T32-W37 PolarHBondContact OG1-O 2.86Å; T32-V39 HydrophobicContact CG2-CG2 4.39Å; T32-V81 HydrophobicContact CG2-CG1 4.41Å; T32-P396 WeakPolarHBondContact O-CG 3.45Å
33P98.5Very high98.4Very high48 Ų4818.7 Ų18.731%0.31210%0.098SC..THydrogen-bonded Turntrans-57.8-22.3-176.1-27.635.3000115.8S35 H82 P83P33-S35 VanDerWaalsContact C-N 3.33Å; P33-H82 WeakPolarHBondContact CG-O 3.34Å; P33-P83 WeakPolarHBondContact CB-O 3.48Å
34D98.3Very high98.2Very high89 Ų8921.4 Ų21.448%0.47612%0.116SC..THydrogen-bonded Turntrans-892.3177.261.71.6000113.4T32 Q36T32-D34 VanDerWaalsContact CB-OD1 3.29Å; T32-D34 WeakPolarHBondContact CB-OD1 3.26Å; T32-D34 PolarHBondContact O-N 3.01Å; T32-D34 PolarHBondContact OG1-OD1 3.3Å; D34-Q36 HydrophobicContact CB-CG 4.02Å; D34-Q36 WeakPolarHBondContact O-CG 3.42Å; D34-Q36 PolarHBondContact O-N 3.25Å; D34-Q36 VanDerWaalsContact O-N 3.12Å; D34-Q36 PolarHBondContact O-NE2 2.87Å; D34-Q36 PolarHBondContact OD1-N 3.38Å; D34-Q36 VanDerWaalsContact OD1-N 3.07Å
35S98.5Very high98Very high1 Ų123.3 Ų23.31%0.00713%0.13CC..SBendtrans61.113.6-177.1-53.10000114.8W31 T32 P33 P396 D397W31-S35 WeakPolarHBondContact CZ3-O 3.19Å; T32-S35 PolarHBondContact O-N 2.88Å; P33-S35 VanDerWaalsContact C-N 3.33Å; S35-P396 WeakPolarHBondContact OG-CD 3.25Å; S35-D397 WeakPolarHBondContact CB-OD1 3.31Å; S35-D397 PolarHBondContact OG-N 3.42Å; S35-D397 PolarHBondContact OG-OD1 3.07Å
36Q98.6Very high97.4Very high66 Ų6624.9 Ų24.931%0.30815%0.148SC..  trans-89.2-24.7-174.6-60-58.6-70.200113.1D34 N58 I59 H60D34-Q36 HydrophobicContact CB-CG 4.02Å; D34-Q36 WeakPolarHBondContact O-CG 3.42Å; D34-Q36 PolarHBondContact O-N 3.25Å; D34-Q36 VanDerWaalsContact O-N 3.12Å; D34-Q36 PolarHBondContact O-NE2 2.87Å; D34-Q36 PolarHBondContact OD1-N 3.38Å; D34-Q36 VanDerWaalsContact OD1-N 3.07Å; Q36-N58 WeakPolarHBondContact O-CA 3.47Å; Q36-N58 PolarHBondContact O-ND2 3.18Å; Q36-I59 PolarHBondContact O-N 2.86Å; Q36-H60 PolarHBondContact NE2-NE2 3.3Å; Q36-H60 PolarHBondContact OE1-CD2 3.38Å; Q36-H60 PolarHBondContact OE1-NE2 3.19Å
37W98.8Very high96.8Very high29 Ų2929.5 Ų29.511%0.1119%0.186CC..EExtended strand (participates in β ladder)trans-128.5142.8-174.1-57.481.4000112.5W31 T32 R56 V57 N58 E63 E65W31-W37 WeakPolarHBondContact CA-O 3.25Å; T32-W37 HydrophobicContact CG2-CB 3.71Å; T32-W37 HydrophobicContact CG2-CG 4.37Å; T32-W37 PolarHBondContact N-O 2.88Å; T32-W37 WeakPolarHBondContact OG1-CB 3.49Å; T32-W37 PolarHBondContact OG1-N 3.34Å; T32-W37 PolarHBondContact OG1-O 2.86Å; W37-R56 HydrophobicContact CB-CB 4.4Å; W37-R56 HydrophobicContact CD2-CG 4.26Å; W37-R56 HydrophobicContact CE3-CB 3.97Å; W37-R56 HydrophobicContact CE3-CG 3.52Å; W37-R56 HydrophobicContact CZ3-CG 3.96Å; W37-V57 VanDerWaalsContact CA-O 3.31Å; W37-V57 WeakPolarHBondContact CA-O 3.27Å; W37-N58 HydrophobicContact CD2-CB 3.9Å; W37-N58 HydrophobicContact CE3-CB 3.72Å; W37-N58 HydrophobicContact CH2-CB 3.71Å; W37-N58 HydrophobicContact CZ2-CB 3.87Å; W37-N58 HydrophobicContact CZ3-CB 3.63Å; W37-E63 HydrophobicContact CH2-CB 4.27Å; W37-E63 HydrophobicContact CH2-CG 4.13Å; W37-E63 WeakPolarHBondContact CZ3-O 3.19Å; W37-E65 HydrophobicContact CH2-CG 4.1Å; W37-E65 HydrophobicContact CZ3-CG 4.08Å
38L98.8Very high96.6Very high0 Ų030.5 Ų30.50%019%0.194CC..EExtended strand (participates in β ladder)trans-107.9135.8168-88.6163.8000110.2I16 L25 W31 R56 V57 I59 A402 I411I16-L38 HydrophobicContact CD1-CB 4.48Å; I16-L38 HydrophobicContact CD1-CD1 3.44Å; I16-L38 VanDerWaalsContact CD1-CD1 3.44Å; L25-L38 HydrophobicContact CD2-CD2 4.1Å; W31-L38 HydrophobicContact CD2-CD2 3.47Å; W31-L38 VanDerWaalsContact CD2-CD2 3.47Å; W31-L38 HydrophobicContact CD2-CG 3.75Å; W31-L38 VanDerWaalsContact CE2-CD2 3.4Å; W31-L38 HydrophobicContact CE3-CD1 4.47Å; W31-L38 HydrophobicContact CE3-CD2 4.02Å; W31-L38 HydrophobicContact CE3-CG 3.74Å; W31-L38 HydrophobicContact CG-CD2 3.79Å; W31-L38 HydrophobicContact CG-CG 4.49Å; W31-L38 HydrophobicContact CH2-CD1 3.73Å; W31-L38 HydrophobicContact CH2-CD2 4.41Å; W31-L38 HydrophobicContact CH2-CG 3.91Å; W31-L38 HydrophobicContact CZ2-CD1 3.77Å; W31-L38 HydrophobicContact CZ2-CD2 3.92Å; W31-L38 HydrophobicContact CZ2-CG 3.92Å; W31-L38 HydrophobicContact CZ3-CD1 4.09Å; W31-L38 HydrophobicContact CZ3-CD2 4.45Å; W31-L38 HydrophobicContact CZ3-CG 3.82Å; L38-R56 CarbonylContact O-C 3.47Å; L38-R56 WeakPolarHBondContact O-CA 3.49Å; L38-V57 HydrophobicContact CB-CG1 4.03Å; L38-V57 PolarHBondContact N-O 2.78Å; L38-V57 PolarHBondContact O-N 2.91Å; L38-I59 HydrophobicContact CD1-CG2 3.92Å; L38-I59 HydrophobicContact CG-CG2 4.28Å; L38-A402 HydrophobicContact CD1-CB 3.54Å; L38-A402 HydrophobicContact CD2-CB 3.92Å; L38-A402 HydrophobicContact CG-CB 4.36Å; L38-I411 HydrophobicContact CD1-CG2 3.74Å
39V98.8Very high96.4Very high0 Ų030.7 Ų30.70%019%0.194CC..EExtended strand (participates in β ladder)trans-114.1132.8-173-172.30000109.1L25 T30 T32 I54 E55 R56 I67 V79 V81 Y88L25-V39 WeakPolarHBondContact CD2-O 3.45Å; T30-V39 WeakPolarHBondContact CB-O 3.49Å; T30-V39 WeakPolarHBondContact O-CB 3.23Å; T30-V39 WeakPolarHBondContact O-CG2 3.47Å; T30-V39 PolarHBondContact O-N 3.16Å; T32-V39 HydrophobicContact CG2-CG2 4.39Å; V39-I54 HydrophobicContact CG1-CG2 4.2Å; V39-E55 CarbonylContact C-O 3.58Å; V39-E55 VanDerWaalsContact CA-O 3.31Å; V39-E55 WeakPolarHBondContact CA-O 3.15Å; V39-E55 WeakPolarHBondContact CG1-O 3.35Å; V39-R56 HydrophobicContact CG2-CB 4.02Å; V39-I67 HydrophobicContact CG1-CD1 3.7Å; V39-I67 HydrophobicContact CG2-CD1 4.41Å; V39-V79 HydrophobicContact CG1-CB 4.32Å; V39-V79 HydrophobicContact CG1-CG1 3.72Å; V39-V79 HydrophobicContact CG1-CG2 3.64Å; V39-V81 HydrophobicContact CB-CG2 3.86Å; V39-V81 HydrophobicContact CG1-CG2 4.42Å; V39-V81 HydrophobicContact CG2-CG2 3.55Å; V39-Y88 HydrophobicContact CG1-CD1 4.03Å; V39-Y88 HydrophobicContact CG1-CE1 4.09Å; V39-Y88 HydrophobicContact CG2-CD1 4.29Å; V39-Y88 HydrophobicContact CG2-CE1 3.65Å
40F98.8Very high96.4Very high0 Ų031.4 Ų31.40%020%0.201CC..EExtended strand (participates in β ladder)trans-145.9166.8-172.162.7-88.5000111.4H23 L24 L25 V42 E55 V57 V64 L409H23-F40 HydrophobicContact CB-CD2 3.9Å; H23-F40 HydrophobicContact CB-CE2 4.23Å; H23-F40 HydrophobicContact CB-CG 4.31Å; H23-F40 AromaticContact CD2-CD2 3.96Å; H23-F40 AromaticContact CD2-CE2 3.37Å; H23-F40 WeakPolarHBondContact CD2-CE2 3.3Å; H23-F40 AromaticContact CD2-CZ 3.65Å; L24-F40 WeakPolarHBondContact O-CA 3.32Å; L24-F40 WeakPolarHBondContact O-CB 3.36Å; L25-F40 HydrophobicContact CD2-CB 4.23Å; F40-V42 HydrophobicContact CE2-CG1 4.22Å; F40-E55 HydrophobicContact CD2-CB 4.28Å; F40-E55 HydrophobicContact CE1-CB 3.98Å; F40-E55 HydrophobicContact CE2-CB 3.62Å; F40-E55 HydrophobicContact CE2-CG 4.28Å; F40-E55 HydrophobicContact CZ-CB 3.45Å; F40-E55 VanDerWaalsContact CZ-CB 3.45Å; F40-E55 HydrophobicContact CZ-CG 4.4Å; F40-E55 PolarHBondContact N-O 3.09Å; F40-E55 PolarHBondContact O-N 3.3Å; F40-V57 HydrophobicContact CD1-CG1 4.34Å; F40-V57 HydrophobicContact CE1-CB 4.07Å; F40-V57 HydrophobicContact CE1-CG1 4.01Å; F40-V64 HydrophobicContact CZ-CG1 4.24Å; F40-L409 HydrophobicContact CB-CD1 4.16Å; F40-L409 HydrophobicContact CD1-CD1 3.62Å; F40-L409 HydrophobicContact CE1-CD1 4.26Å; F40-L409 HydrophobicContact CG-CD1 3.99Å
41D98.6Very high96.3Very high0 Ų031.4 Ų31.40%020%0.201CC..EExtended strand (participates in β ladder)trans-114166.9166.775.871.1000111.1L24 R43 I54 G77 V78L24-D41 PolarHBondContact N-O 3.07Å; L24-D41 PolarHBondContact O-N 2.95Å; D41-R43 VanDerWaalsContact CG-NE 3.25Å; D41-R43 WeakPolarHBondContact OD1-CB 3.42Å; D41-R43 WeakPolarHBondContact OD1-CD 3.28Å; D41-R43 WeakPolarHBondContact OD1-CG 3.29Å; D41-R43 IonicContact OD1-CZ 2.79Å; D41-R43 PolarHBondContact OD1-N 3.33Å; D41-R43 IonicContact OD1-NE 3.05Å; D41-R43 PolarHBondContact OD1-NE 3.34Å; D41-R43 IonicContact OD1-NH2 3.34Å; D41-R43 IonicContact OD2-CZ 3.54Å; D41-R43 IonicContact OD2-NE 3.99Å; D41-R43 PolarHBondContact OD2-NE 3.46Å; D41-R43 VanDerWaalsContact OD2-NE 3.08Å; D41-R43 IonicContact OD2-NH2 2.8Å; D41-R43 PolarHBondContact OD2-NH2 3.46Å; D41-I54 HydrophobicContact CB-CD1 3.8Å; D41-G77 WeakPolarHBondContact OD2-CA 3.36Å; D41-V78 PolarHBondContact OD2-N 3.21Å
42V98.2Very high96.3Very high24 Ų2436 Ų3615%0.14522%0.223CC..  trans-101.717.9-172.6-60.60000113.8F40 T53F40-V42 HydrophobicContact CE2-CG1 4.22Å; V42-T53 WeakPolarHBondContact CG1-OG1 3.32Å; V42-T53 WeakPolarHBondContact CG2-OG1 3.29Å
43R97.2Very high96.3Very high13 Ų1335.9 Ų35.95%0.04922%0.222CC..  trans-66.9146.9179.1-65.7173.3-55.2137-1.8110.4N22 L24 D41 S45 S48N22-R43 WeakPolarHBondContact CB-O 3.37Å; L24-R43 HydrophobicContact CD2-CB 3.98Å; L24-R43 VanDerWaalsContact CD2-NH2 3.28Å; D41-R43 VanDerWaalsContact CG-NE 3.25Å; D41-R43 WeakPolarHBondContact OD1-CB 3.42Å; D41-R43 WeakPolarHBondContact OD1-CD 3.28Å; D41-R43 WeakPolarHBondContact OD1-CG 3.29Å; D41-R43 IonicContact OD1-CZ 2.79Å; D41-R43 PolarHBondContact OD1-N 3.33Å; D41-R43 IonicContact OD1-NE 3.05Å; D41-R43 PolarHBondContact OD1-NE 3.34Å; D41-R43 IonicContact OD1-NH2 3.34Å; D41-R43 IonicContact OD2-CZ 3.54Å; D41-R43 IonicContact OD2-NE 3.99Å; D41-R43 PolarHBondContact OD2-NE 3.46Å; D41-R43 VanDerWaalsContact OD2-NE 3.08Å; D41-R43 IonicContact OD2-NH2 2.8Å; D41-R43 PolarHBondContact OD2-NH2 3.46Å; R43-S45 VanDerWaalsContact C-N 3.29Å; R43-S45 PolarHBondContact O-N 2.6Å; R43-S48 WeakPolarHBondContact CD-O 3.34Å; R43-S48 PolarHBondContact NH1-O 2.77Å
44P93.7Very high96.3Very high64 Ų6433.6 Ų33.642%0.41621%0.207SC..SBendtrans-72.5-21.7-179.428.6-34.8000114.2N22 T50N22-P44 WeakPolarHBondContact ND2-CA 3.39Å; P44-T50 WeakPolarHBondContact CD-OG1 3.32Å
45S92.3Very high96.3Very high51 Ų5129.5 Ų29.536%0.35719%0.185SC..SBendtrans-162.9165.4174.5700000110.4R43 A47 S48R43-S45 VanDerWaalsContact C-N 3.29Å; R43-S45 PolarHBondContact O-N 2.6Å; S45-A47 PolarHBondContact O-N 3.38Å; S45-A47 VanDerWaalsContact O-N 3.17Å; S45-A47 PolarHBondContact OG-N 2.95Å; S45-S48 PolarHBondContact O-N 3.05Å; S45-S48 VanDerWaalsContact O-N 3.12Å; S45-S48 PolarHBondContact OG-N 3.06Å
46G86.4Confident96.3Very high39 Ų3931 Ų3140%0.40219%0.191SC..THydrogen-bonded Turntrans-60.6-20.2173.200000114.7
47A87.3Confident96.3Very high102 Ų10227.9 Ų27.984%0.84318%0.176SC*.THydrogen-bonded Turntrans-88.1-15.3177.700000113.7S45S45-A47 PolarHBondContact O-N 3.38Å; S45-A47 VanDerWaalsContact O-N 3.17Å; S45-A47 PolarHBondContact OG-N 2.95Å
48S91.8Very high96.3Very high28 Ų2827.2 Ų27.220%0.19617%0.174CC..  trans-94.6152.6175.4-179.10000111.1R43 S45 T50R43-S48 WeakPolarHBondContact CD-O 3.34Å; R43-S48 PolarHBondContact NH1-O 2.77Å; S45-S48 PolarHBondContact O-N 3.05Å; S45-S48 VanDerWaalsContact O-N 3.12Å; S45-S48 PolarHBondContact OG-N 3.06Å; S48-T50 PolarHBondContact OG-OG1 3.48Å
49F95.8Very high96.3Very high15 Ų1527.2 Ų27.27%0.06618%0.175CC..  trans-134.259.8171.9-153.8-93.9000112.3H75 I91 Y103F49-H75 HydrophobicContact CD1-CB 3.94Å; F49-H75 HydrophobicContact CE1-CB 4.11Å; F49-H75 WeakPolarHBondContact CE1-O 3.32Å; F49-H75 WeakPolarHBondContact O-CB 3.49Å; F49-I91 HydrophobicContact CE1-CG2 4.27Å; F49-I91 HydrophobicContact CE2-CB 3.93Å; F49-I91 HydrophobicContact CE2-CD1 4.43Å; F49-I91 HydrophobicContact CE2-CG2 3.78Å; F49-I91 HydrophobicContact CZ-CB 3.73Å; F49-I91 HydrophobicContact CZ-CG2 3.39Å; F49-Y103 HydrophobicContact CB-CD1 3.85Å; F49-Y103 HydrophobicContact CB-CD2 4.13Å; F49-Y103 HydrophobicContact CB-CE1 3.4Å; F49-Y103 HydrophobicContact CB-CE2 3.71Å; F49-Y103 HydrophobicContact CB-CG 4.19Å; F49-Y103 HydrophobicContact CD1-CD1 4.39Å; F49-Y103 AromaticContact CD1-CD2 3.16Å; F49-Y103 HydrophobicContact CD1-CD2 3.16Å; F49-Y103 HydrophobicContact CD1-CE1 4.29Å; F49-Y103 AromaticContact CD1-CE2 3.01Å; F49-Y103 HydrophobicContact CD1-CE2 3.01Å; F49-Y103 AromaticContact CD1-CG 3.88Å; F49-Y103 HydrophobicContact CD1-CG 3.88Å; F49-Y103 AromaticContact CD1-CZ 3.63Å; F49-Y103 AromaticContact CD2-CE2 3.74Å; F49-Y103 HydrophobicContact CD2-CE2 3.74Å; F49-Y103 AromaticContact CD2-CZ 3.72Å; F49-Y103 WeakPolarHBondContact CD2-OH 3.36Å; F49-Y103 AromaticContact CE1-CD2 3.65Å; F49-Y103 HydrophobicContact CE1-CD2 3.65Å; F49-Y103 AromaticContact CE1-CE2 3.42Å; F49-Y103 HydrophobicContact CE1-CE2 3.42Å; F49-Y103 VanDerWaalsContact CE1-CE2 3.42Å; F49-Y103 HydrophobicContact CE2-CE2 4.11Å; F49-Y103 HydrophobicContact CG-CD1 4.36Å; F49-Y103 AromaticContact CG-CD2 3.75Å; F49-Y103 HydrophobicContact CG-CD2 3.75Å; F49-Y103 AromaticContact CG-CE1 3.89Å; F49-Y103 HydrophobicContact CG-CE1 3.89Å; F49-Y103 AromaticContact CG-CE2 3.18Å; F49-Y103 HydrophobicContact CG-CE2 3.18Å; F49-Y103 HydrophobicContact CG-CG 4.3Å; F49-Y103 AromaticContact CG-CZ 3.25Å; F49-Y103 WeakPolarHBondContact CG-OH 3.26Å; F49-Y103 AromaticContact CZ-CE2 3.97Å; F49-Y103 HydrophobicContact CZ-CE2 3.97Å
50T96.8Very high96.2Very high75 Ų7531.6 Ų31.646%0.4620%0.195SC..  trans-115.217.7179.661.30000112.7P44 S48P44-T50 WeakPolarHBondContact CD-OG1 3.32Å; S48-T50 PolarHBondContact OG-OG1 3.48Å
51G97.7Very high96.1Very high0 Ų036.2 Ų36.20%022%0.223CC..  trans-71134.8-176.400000111H75 V76G51-H75 CarbonylContact O-C 3.56Å; G51-H75 WeakPolarHBondContact O-CA 3.06Å; G51-H75 VanDerWaalsContact O-CB 3.3Å; G51-H75 WeakPolarHBondContact O-CB 3.49Å; G51-H75 PolarHBondContact O-ND1 2.89Å; G51-V76 CarbonylContact C-O 3.6Å; G51-V76 WeakPolarHBondContact CA-O 3.5Å; G51-V76 PolarHBondContact O-N 3Å
52E98Very high96.1Very high109 Ų10938 Ų3851%0.50924%0.241SC..  trans-99.8-21-178.4-62.4-174.6157.900113R69 A70E52-R69 WeakPolarHBondContact O-CA 3.48Å; E52-A70 PolarHBondContact O-N 2.94Å
53T98.7Very high96.1Very high1 Ų141.8 Ų41.81%0.00626%0.257CS..EExtended strand (participates in β ladder)trans-138.7149.4-171.850.90000112.2V42 E55 V66 Y68 R69V42-T53 WeakPolarHBondContact CG1-OG1 3.32Å; V42-T53 WeakPolarHBondContact CG2-OG1 3.29Å; T53-E55 WeakPolarHBondContact CB-OE1 3.15Å; T53-E55 PolarHBondContact OG1-OE1 3.4Å; T53-V66 HydrophobicContact CG2-CG1 4.02Å; T53-Y68 VanDerWaalsContact CA-O 3.28Å; T53-Y68 WeakPolarHBondContact CA-O 3.24Å; T53-R69 HydrophobicContact CG2-CB 4.15Å; T53-R69 HydrophobicContact CG2-CG 4.11Å; T53-R69 VanDerWaalsContact CG2-CZ 3.48Å
54I98.8Very high96.1Very high0 Ų044.4 Ų44.40%028%0.275CS..EExtended strand (participates in β ladder)trans-105.8129160.3-57.8-52.3000106.6V39 D41 I67 Y68 V76 V79 F90V39-I54 HydrophobicContact CG1-CG2 4.2Å; D41-I54 HydrophobicContact CB-CD1 3.8Å; I54-I67 HydrophobicContact CG2-CB 4.24Å; I54-I67 HydrophobicContact CG2-CD1 4.2Å; I54-I67 HydrophobicContact CG2-CG2 4.45Å; I54-I67 PolarHBondContact O-N 2.95Å; I54-Y68 PolarHBondContact N-O 2.86Å; I54-Y68 PolarHBondContact O-N 2.9Å; I54-Y68 VanDerWaalsContact O-N 3.17Å; I54-V76 HydrophobicContact CD1-CB 4.11Å; I54-V76 HydrophobicContact CD1-CG2 3.94Å; I54-V76 HydrophobicContact CG1-CB 4.27Å; I54-V76 HydrophobicContact CG1-CG2 3.97Å; I54-V79 HydrophobicContact CD1-CB 4.11Å; I54-V79 HydrophobicContact CD1-CG1 4.39Å; I54-V79 HydrophobicContact CG2-CB 3.84Å; I54-V79 HydrophobicContact CG2-CG1 4.01Å; I54-V79 HydrophobicContact CG2-CG2 3.64Å; I54-F90 HydrophobicContact CD1-CB 4.19Å; I54-F90 HydrophobicContact CD1-CG 4.24Å; I54-F90 HydrophobicContact CG1-CB 4.3Å; I54-F90 HydrophobicContact CG1-CD1 3.91Å; I54-F90 HydrophobicContact CG1-CD2 4.06Å; I54-F90 HydrophobicContact CG1-CE1 4.18Å; I54-F90 HydrophobicContact CG1-CE2 4.33Å; I54-F90 HydrophobicContact CG1-CG 3.84Å; I54-F90 HydrophobicContact CG1-CZ 4.39Å; I54-F90 HydrophobicContact CG2-CD1 4.48Å
55E98.7Very high96.3Very high2 Ų244.3 Ų44.31%0.00927%0.269CS..EExtended strand (participates in β ladder)trans-137163.1-170.1-58.1-172.3-165.500111.1R21 V39 F40 T53 V64 E65 V66R21-E55 IonicContact CZ-OE1 2.67Å; R21-E55 IonicContact CZ-OE2 2.76Å; R21-E55 IonicContact NH1-OE1 3.99Å; R21-E55 PolarHBondContact NH1-OE1 3.37Å; R21-E55 IonicContact NH1-OE2 3.78Å; R21-E55 VanDerWaalsContact NH2-CD 3.29Å; R21-E55 IonicContact NH2-OE1 2.65Å; R21-E55 PolarHBondContact NH2-OE1 3.48Å; R21-E55 VanDerWaalsContact NH2-OE1 3.15Å; R21-E55 IonicContact NH2-OE2 2.65Å; R21-E55 PolarHBondContact NH2-OE2 2.66Å; V39-E55 CarbonylContact C-O 3.58Å; V39-E55 VanDerWaalsContact CA-O 3.31Å; V39-E55 WeakPolarHBondContact CA-O 3.15Å; V39-E55 WeakPolarHBondContact CG1-O 3.35Å; F40-E55 HydrophobicContact CD2-CB 4.28Å; F40-E55 HydrophobicContact CE1-CB 3.98Å; F40-E55 HydrophobicContact CE2-CB 3.62Å; F40-E55 HydrophobicContact CE2-CG 4.28Å; F40-E55 HydrophobicContact CZ-CB 3.45Å; F40-E55 VanDerWaalsContact CZ-CB 3.45Å; F40-E55 HydrophobicContact CZ-CG 4.4Å; F40-E55 PolarHBondContact N-O 3.09Å; F40-E55 PolarHBondContact O-N 3.3Å; T53-E55 WeakPolarHBondContact CB-OE1 3.15Å; T53-E55 PolarHBondContact OG1-OE1 3.4Å; E55-V64 WeakPolarHBondContact OE2-CG1 3.49Å; E55-E65 CarbonylContact C-O 3.44Å; E55-E65 WeakPolarHBondContact CA-O 3.39Å; E55-E65 WeakPolarHBondContact CB-O 3.22Å; E55-V66 HydrophobicContact CG-CG2 4.15Å
56R98.7Very high96.6Very high34 Ų3445.3 Ų45.313%0.12827%0.273CS..EExtended strand (participates in β ladder)trans-132.5149.4171.162.5177.5-175.4-173.26.9111.5W37 L38 V39 V64 E65 I67 D86 Y88W37-R56 HydrophobicContact CB-CB 4.4Å; W37-R56 HydrophobicContact CD2-CG 4.26Å; W37-R56 HydrophobicContact CE3-CB 3.97Å; W37-R56 HydrophobicContact CE3-CG 3.52Å; W37-R56 HydrophobicContact CZ3-CG 3.96Å; L38-R56 CarbonylContact O-C 3.47Å; L38-R56 WeakPolarHBondContact O-CA 3.49Å; V39-R56 HydrophobicContact CG2-CB 4.02Å; R56-V64 CarbonylContact O-C 3.46Å; R56-V64 VanDerWaalsContact O-CA 3.31Å; R56-V64 WeakPolarHBondContact O-CA 3.32Å; R56-E65 HydrophobicContact CG-CB 3.96Å; R56-E65 IonicContact CZ-OE2 3.64Å; R56-E65 PolarHBondContact N-O 2.73Å; R56-E65 IonicContact NE-OE2 2.85Å; R56-E65 PolarHBondContact NE-OE2 3.39Å; R56-E65 IonicContact NH2-OE1 2.81Å; R56-E65 IonicContact NH2-OE2 3.61Å; R56-E65 PolarHBondContact NH2-OE2 2.74Å; R56-E65 PolarHBondContact O-N 3.28Å; R56-I67 HydrophobicContact CB-CD1 3.94Å; R56-I67 HydrophobicContact CG-CD1 4.07Å; R56-I67 HydrophobicContact CG-CG1 4.18Å; R56-D86 IonicContact CZ-OD2 3.93Å; R56-D86 IonicContact NH1-OD1 3.85Å; R56-D86 PolarHBondContact NH1-OD1 3.28Å; R56-D86 IonicContact NH1-OD2 3.14Å; R56-D86 PolarHBondContact NH1-OD2 2.78Å; R56-D86 IonicContact NH2-OD2 3.46Å; R56-Y88 PolarHBondContact NH1-OH 3.41Å
57V98.9Very high97.2Very high0 Ų045 Ų450%026%0.262CS..EExtended strand (participates in β ladder)trans-122.6132.9173.959.50000110I16 T17 W37 L38 F40 E63 V64 L409I16-V57 HydrophobicContact CD1-CG1 3.79Å; I16-V57 HydrophobicContact CG1-CG1 4.3Å; T17-V57 HydrophobicContact CG2-CB 4.29Å; T17-V57 HydrophobicContact CG2-CG1 4.01Å; T17-V57 HydrophobicContact CG2-CG2 4.34Å; W37-V57 VanDerWaalsContact CA-O 3.31Å; W37-V57 WeakPolarHBondContact CA-O 3.27Å; L38-V57 HydrophobicContact CB-CG1 4.03Å; L38-V57 PolarHBondContact N-O 2.78Å; L38-V57 PolarHBondContact O-N 2.91Å; F40-V57 HydrophobicContact CD1-CG1 4.34Å; F40-V57 HydrophobicContact CE1-CB 4.07Å; F40-V57 HydrophobicContact CE1-CG1 4.01Å; V57-E63 CarbonylContact C-O 3.54Å; V57-E63 VanDerWaalsContact CA-O 3.27Å; V57-E63 WeakPolarHBondContact CA-O 3.32Å; V57-V64 HydrophobicContact CB-CG2 4.1Å; V57-V64 HydrophobicContact CG2-CG2 3.92Å; V57-L409 HydrophobicContact CG1-CD1 4.03Å
58N98.8Very high97.7Very high14 Ų1441.8 Ų41.88%0.07523%0.228CC..EExtended strand (participates in β ladder)trans-78.6126174-174.4-79.5000109.3Q36 W37 H60 T61 G62 E63Q36-N58 WeakPolarHBondContact O-CA 3.47Å; Q36-N58 PolarHBondContact O-ND2 3.18Å; W37-N58 HydrophobicContact CD2-CB 3.9Å; W37-N58 HydrophobicContact CE3-CB 3.72Å; W37-N58 HydrophobicContact CH2-CB 3.71Å; W37-N58 HydrophobicContact CZ2-CB 3.87Å; W37-N58 HydrophobicContact CZ3-CB 3.63Å; N58-H60 PolarHBondContact O-N 2.88Å; N58-H60 WeakPolarHBondContact OD1-CA 3.41Å; N58-H60 WeakPolarHBondContact OD1-CB 3.34Å; N58-H60 PolarHBondContact OD1-N 2.76Å; N58-T61 VanDerWaalsContact CB-OG1 3.29Å; N58-T61 WeakPolarHBondContact CB-OG1 3.41Å; N58-T61 PolarHBondContact OD1-N 2.86Å; N58-T61 PolarHBondContact OD1-OG1 2.8Å; N58-G62 WeakPolarHBondContact O-CA 3.48Å; N58-G62 PolarHBondContact O-N 3.05Å; N58-E63 HydrophobicContact CB-CB 4.36Å; N58-E63 PolarHBondContact N-O 2.64Å
59I98.2Very high98.1Very high1 Ų147 Ų471%0.00524%0.243CC..THydrogen-bonded Turntrans-71.4-20.1-173.262.8153.8000113.6K14 I16 W31 Q36 L38 W400 I411K14-I59 PolarHBondContact NZ-O 3.24Å; I16-I59 HydrophobicContact CD1-CG2 4.03Å; W31-I59 HydrophobicContact CH2-CD1 4.23Å; W31-I59 HydrophobicContact CH2-CG2 3.9Å; W31-I59 HydrophobicContact CZ3-CD1 3.95Å; W31-I59 HydrophobicContact CZ3-CG1 4.39Å; W31-I59 HydrophobicContact CZ3-CG2 3.62Å; Q36-I59 PolarHBondContact O-N 2.86Å; L38-I59 HydrophobicContact CD1-CG2 3.92Å; L38-I59 HydrophobicContact CG-CG2 4.28Å; I59-W400 HydrophobicContact CD1-CD2 4.15Å; I59-W400 HydrophobicContact CD1-CG 4.08Å; I59-I411 HydrophobicContact CB-CD1 3.97Å; I59-I411 HydrophobicContact CD1-CD1 4.3Å; I59-I411 HydrophobicContact CG2-CD1 4.4Å
60H97.1Very high98.2Very high91 Ų9147 Ų4742%0.42125%0.246SC..THydrogen-bonded Turntrans-93.6-47.3-178.8-56-63.1000111.5Q36 N58Q36-H60 PolarHBondContact NE2-NE2 3.3Å; Q36-H60 PolarHBondContact OE1-CD2 3.38Å; Q36-H60 PolarHBondContact OE1-NE2 3.19Å; N58-H60 PolarHBondContact O-N 2.88Å; N58-H60 WeakPolarHBondContact OD1-CA 3.41Å; N58-H60 WeakPolarHBondContact OD1-CB 3.34Å; N58-H60 PolarHBondContact OD1-N 2.76Å
61T97.5Very high98.2Very high98 Ų9846.2 Ų46.260%0.60124%0.244SC*.THydrogen-bonded Turntrans-91.4-22.3-174.268.60000113.7N58 E63N58-T61 VanDerWaalsContact CB-OG1 3.29Å; N58-T61 WeakPolarHBondContact CB-OG1 3.41Å; N58-T61 PolarHBondContact OD1-N 2.86Å; N58-T61 PolarHBondContact OD1-OG1 2.8Å; T61-E63 PolarHBondContact O-N 2.86Å; T61-E63 VanDerWaalsContact OG1-CB 3.29Å; T61-E63 WeakPolarHBondContact OG1-CB 3.29Å; T61-E63 PolarHBondContact OG1-N 2.78Å
62G96.8Very high98.1Very high37 Ų3751.4 Ų51.438%0.38127%0.268SS..  trans73.27.8-171.200000113.9N58N58-G62 WeakPolarHBondContact O-CA 3.48Å; N58-G62 PolarHBondContact O-N 3.05Å
63E98.5Very high98.1Very high103 Ų10348.7 Ų48.748%0.48127%0.269SS..  trans-62.3134.8173.9-179.4170.8-158.600110.5W37 V57 N58 T61 E65W37-E63 HydrophobicContact CH2-CB 4.27Å; W37-E63 HydrophobicContact CH2-CG 4.13Å; W37-E63 WeakPolarHBondContact CZ3-O 3.19Å; V57-E63 CarbonylContact C-O 3.54Å; V57-E63 VanDerWaalsContact CA-O 3.27Å; V57-E63 WeakPolarHBondContact CA-O 3.32Å; N58-E63 HydrophobicContact CB-CB 4.36Å; N58-E63 PolarHBondContact N-O 2.64Å; T61-E63 PolarHBondContact O-N 2.86Å; T61-E63 VanDerWaalsContact OG1-CB 3.29Å; T61-E63 WeakPolarHBondContact OG1-CB 3.29Å; T61-E63 PolarHBondContact OG1-N 2.78Å; E63-E65 HydrophobicContact CG-CG 4.43Å
64V98.6Very high98Very high68 Ų6849 Ų4941%0.41227%0.271SS..EExtended strand (participates in β ladder)trans-117130.5178.41790000109.6F40 E55 R56 V57F40-V64 HydrophobicContact CZ-CG1 4.24Å; E55-V64 WeakPolarHBondContact OE2-CG1 3.49Å; R56-V64 CarbonylContact O-C 3.46Å; R56-V64 VanDerWaalsContact O-CA 3.31Å; R56-V64 WeakPolarHBondContact O-CA 3.32Å; V57-V64 HydrophobicContact CB-CG2 4.1Å; V57-V64 HydrophobicContact CG2-CG2 3.92Å
65E98.3Very high98Very high62 Ų6251.8 Ų51.829%0.2929%0.285SS..EExtended strand (participates in β ladder)trans-124.2142.4178.6-64.3-176.4172.300111.6W37 E55 R56 E63W37-E65 HydrophobicContact CH2-CG 4.1Å; W37-E65 HydrophobicContact CZ3-CG 4.08Å; E55-E65 CarbonylContact C-O 3.44Å; E55-E65 WeakPolarHBondContact CA-O 3.39Å; E55-E65 WeakPolarHBondContact CB-O 3.22Å; R56-E65 HydrophobicContact CG-CB 3.96Å; R56-E65 IonicContact CZ-OE2 3.64Å; R56-E65 PolarHBondContact N-O 2.73Å; R56-E65 IonicContact NE-OE2 2.85Å; R56-E65 PolarHBondContact NE-OE2 3.39Å; R56-E65 IonicContact NH2-OE1 2.81Å; R56-E65 IonicContact NH2-OE2 3.61Å; R56-E65 PolarHBondContact NH2-OE2 2.74Å; R56-E65 PolarHBondContact O-N 3.28Å; E63-E65 HydrophobicContact CG-CG 4.43Å
66V98.3Very high98Very high72 Ų7251.7 Ų51.744%0.43628%0.284SS..EExtended strand (participates in β ladder)trans-88.5114.6171.5-179.70000108.9T53 E55 Y68 R69T53-V66 HydrophobicContact CG2-CG1 4.02Å; E55-V66 HydrophobicContact CG-CG2 4.15Å; V66-Y68 WeakPolarHBondContact CG1-O 3.45Å; V66-R69 HydrophobicContact CG1-CB 4.39Å
67I98.5Very high98Very high34 Ų3450.1 Ų50.117%0.17428%0.278CS..EExtended strand (participates in β ladder)trans-75.8-43.2174.6-68.5160000110V39 I54 R56 Y88 A113V39-I67 HydrophobicContact CG1-CD1 3.7Å; V39-I67 HydrophobicContact CG2-CD1 4.41Å; I54-I67 HydrophobicContact CG2-CB 4.24Å; I54-I67 HydrophobicContact CG2-CD1 4.2Å; I54-I67 HydrophobicContact CG2-CG2 4.45Å; I54-I67 PolarHBondContact O-N 2.95Å; R56-I67 HydrophobicContact CB-CD1 3.94Å; R56-I67 HydrophobicContact CG-CD1 4.07Å; R56-I67 HydrophobicContact CG-CG1 4.18Å; I67-Y88 HydrophobicContact CD1-CD1 4Å; I67-Y88 HydrophobicContact CD1-CD2 4.15Å; I67-Y88 HydrophobicContact CD1-CE1 3.6Å; I67-Y88 HydrophobicContact CD1-CE2 3.75Å; I67-Y88 HydrophobicContact CD1-CG 4.24Å; I67-Y88 VanDerWaalsContact CD1-CZ 3.42Å; I67-Y88 HydrophobicContact CG1-CD2 4.45Å; I67-Y88 HydrophobicContact CG1-CE2 3.95Å; I67-Y88 HydrophobicContact CG2-CD2 3.49Å; I67-Y88 VanDerWaalsContact CG2-CD2 3.49Å; I67-Y88 HydrophobicContact CG2-CE2 3.73Å; I67-Y88 HydrophobicContact CG2-CG 4.12Å; I67-A113 HydrophobicContact CG2-CB 4.19Å
68Y98.6Very high98Very high34 Ų3450.5 Ų50.513%0.13328%0.281CS..EExtended strand (participates in β ladder)trans-150.7143.3-178.2-178.4-103.3000111T53 I54 V66 A70 V76 F90 H92 V118T53-Y68 VanDerWaalsContact CA-O 3.28Å; T53-Y68 WeakPolarHBondContact CA-O 3.24Å; I54-Y68 PolarHBondContact N-O 2.86Å; I54-Y68 PolarHBondContact O-N 2.9Å; I54-Y68 VanDerWaalsContact O-N 3.17Å; V66-Y68 WeakPolarHBondContact CG1-O 3.45Å; Y68-A70 HydrophobicContact CE1-CB 4.32Å; Y68-V76 HydrophobicContact CD1-CG1 4.05Å; Y68-V76 HydrophobicContact CD1-CG2 4.48Å; Y68-V76 HydrophobicContact CE1-CG1 3.78Å; Y68-F90 AromaticContact CD1-CE2 3.73Å; Y68-F90 HydrophobicContact CD1-CE2 3.73Å; Y68-F90 AromaticContact CD1-CZ 3.59Å; Y68-F90 HydrophobicContact CD1-CZ 3.59Å; Y68-F90 HydrophobicContact CD2-CZ 4.38Å; Y68-F90 HydrophobicContact CE1-CE2 4.05Å; Y68-F90 HydrophobicContact CE1-CZ 4.19Å; Y68-F90 HydrophobicContact CG-CE2 4.31Å; Y68-F90 AromaticContact CG-CZ 3.69Å; Y68-F90 HydrophobicContact CG-CZ 3.69Å; Y68-H92 AromaticContact CE1-CD2 3.77Å; Y68-H92 AromaticContact CE1-NE2 3.77Å; Y68-H92 AromaticContact CZ-NE2 3.83Å; Y68-H92 PolarHBondContact OH-NE2 3.27Å; Y68-H92 VanDerWaalsContact OH-NE2 3.07Å; Y68-V118 HydrophobicContact CD2-CG1 3.5Å; Y68-V118 HydrophobicContact CE2-CB 4.43Å; Y68-V118 HydrophobicContact CE2-CG1 3.68Å; Y68-V118 HydrophobicContact CE2-CG2 4.04Å; Y68-V118 HydrophobicContact CG-CG1 4.38Å
69R98.4Very high98Very high136 Ų13649.9 Ų49.951%0.51328%0.277SS..EExtended strand (participates in β ladder)trans-121.5124.2171.1-179.4174.8-66-78.9-2.3108.6E52 T53 V66E52-R69 WeakPolarHBondContact O-CA 3.48Å; T53-R69 HydrophobicContact CG2-CB 4.15Å; T53-R69 HydrophobicContact CG2-CG 4.11Å; T53-R69 VanDerWaalsContact CG2-CZ 3.48Å; V66-R69 HydrophobicContact CG1-CB 4.39Å
70A98Very high98Very high16 Ų1649.8 Ų49.813%0.13228%0.277CS..  trans-61.5150.8174.400000110.6E52 Y68 A74 V76E52-A70 PolarHBondContact O-N 2.94Å; Y68-A70 HydrophobicContact CE1-CB 4.32Å; A70-A74 HydrophobicContact CB-CB 4.49Å; A70-A74 WeakPolarHBondContact CB-O 3.45Å; A70-V76 HydrophobicContact CB-CG1 4Å; A70-V76 HydrophobicContact CB-CG2 4.16Å
71S96.7Very high98.1Very high58 Ų5845.6 Ų45.641%0.40626%0.258SS..  trans-134.7173.3-179.776.50000110.6G73 A74S71-G73 PolarHBondContact O-N 2.82Å; S71-G73 VanDerWaalsContact O-N 3.15Å; S71-A74 WeakPolarHBondContact O-CB 3.17Å; S71-A74 PolarHBondContact O-N 2.83Å
72Q96.8Very high98.2Very high110 Ų11041.8 Ų41.851%0.51423%0.233SC..THydrogen-bonded Turntrans56.734.3175-57.8-177.7-8.800113.6A74 E95 N96Q72-A74 PolarHBondContact O-N 2.81Å; Q72-E95 HydrophobicContact CB-CB 4.06Å; Q72-E95 HydrophobicContact CB-CG 4.35Å; Q72-N96 WeakPolarHBondContact O-CA 3.17Å; Q72-N96 PolarHBondContact O-N 2.87Å; Q72-N96 PolarHBondContact OE1-ND2 3.13Å
73G97.2Very high98.2Very high52 Ų5242.3 Ų42.354%0.53623%0.229SC..THydrogen-bonded Turntrans72.45.7-179.500000115S71S71-G73 PolarHBondContact O-N 2.82Å; S71-G73 VanDerWaalsContact O-N 3.15Å
74A97.6Very high98.2Very high6 Ų643.8 Ų43.85%0.0523%0.234CC..  trans-73.7161.1172.900000111.8A70 S71 Q72 H92 P94 E95A70-A74 HydrophobicContact CB-CB 4.49Å; A70-A74 WeakPolarHBondContact CB-O 3.45Å; S71-A74 WeakPolarHBondContact O-CB 3.17Å; S71-A74 PolarHBondContact O-N 2.83Å; Q72-A74 PolarHBondContact O-N 2.81Å; A74-H92 WeakPolarHBondContact CB-CE1 3.46Å; A74-P94 WeakPolarHBondContact CB-O 3.27Å; A74-E95 HydrophobicContact CB-CG 3.9Å
75H98.4Very high98.2Very high60 Ų6042 Ų4228%0.27823%0.225SC..  trans-122.9159.9170.6-64.1-57.9000110.6F49 G51 G93F49-H75 HydrophobicContact CD1-CB 3.94Å; F49-H75 HydrophobicContact CE1-CB 4.11Å; F49-H75 WeakPolarHBondContact CE1-O 3.32Å; F49-H75 WeakPolarHBondContact O-CB 3.49Å; G51-H75 CarbonylContact O-C 3.56Å; G51-H75 WeakPolarHBondContact O-CA 3.06Å; G51-H75 VanDerWaalsContact O-CB 3.3Å; G51-H75 WeakPolarHBondContact O-CB 3.49Å; G51-H75 PolarHBondContact O-ND1 2.89Å; H75-G93 PolarHBondContact O-N 2.77Å
76V98.7Very high98.1Very high0 Ų042.9 Ų42.90%023%0.231CC..EExtended strand (participates in β ladder)trans-136.2159.8-178.6-700000111.5G51 I54 Y68 A70 F90 I91 H92G51-V76 CarbonylContact C-O 3.6Å; G51-V76 WeakPolarHBondContact CA-O 3.5Å; G51-V76 PolarHBondContact O-N 3Å; I54-V76 HydrophobicContact CD1-CB 4.11Å; I54-V76 HydrophobicContact CD1-CG2 3.94Å; I54-V76 HydrophobicContact CG1-CB 4.27Å; I54-V76 HydrophobicContact CG1-CG2 3.97Å; Y68-V76 HydrophobicContact CD1-CG1 4.05Å; Y68-V76 HydrophobicContact CD1-CG2 4.48Å; Y68-V76 HydrophobicContact CE1-CG1 3.78Å; A70-V76 HydrophobicContact CB-CG1 4Å; A70-V76 HydrophobicContact CB-CG2 4.16Å; V76-F90 HydrophobicContact CB-CD2 4.2Å; V76-F90 HydrophobicContact CB-CE2 4.41Å; V76-F90 HydrophobicContact CG1-CD2 4.03Å; V76-F90 HydrophobicContact CG1-CE2 3.85Å; V76-I91 VanDerWaalsContact CA-O 3.25Å; V76-I91 WeakPolarHBondContact CA-O 3.11Å; V76-H92 HydrophobicContact CG1-CB 4.31Å; V76-H92 VanDerWaalsContact CG1-CD2 3.44Å; V76-H92 WeakPolarHBondContact CG1-CD2 3.46Å
77G98.4Very high98.1Very high0 Ų041.3 Ų41.30%022%0.219CC..EExtended strand (participates in β ladder)trans174.6-174.4171.500000113D41 I91D41-G77 WeakPolarHBondContact OD2-CA 3.36Å; G77-I91 PolarHBondContact N-O 3.44Å; G77-I91 VanDerWaalsContact N-O 3.13Å; G77-I91 WeakPolarHBondContact O-CB 3.33Å; G77-I91 PolarHBondContact O-N 3.06Å
78V98.3Very high98.1Very high9 Ų940 Ų406%0.05521%0.212CC..EExtended strand (participates in β ladder)trans56.159.2178-165.60000111T26 D41 I91 V141T26-V78 HydrophobicContact CG2-CG1 3.84Å; T26-V78 VanDerWaalsContact OG1-C 3.25Å; T26-V78 WeakPolarHBondContact OG1-CA 3.31Å; D41-V78 PolarHBondContact OD2-N 3.21Å; V78-I91 HydrophobicContact CB-CD1 3.7Å; V78-I91 HydrophobicContact CB-CG1 3.99Å; V78-I91 HydrophobicContact CG1-CD1 4.24Å; V78-I91 HydrophobicContact CG2-CD1 3.66Å; V78-I91 HydrophobicContact CG2-CG1 4.41Å; V78-V141 HydrophobicContact CG1-CB 4.17Å; V78-V141 HydrophobicContact CG1-CG1 4.45Å; V78-V141 HydrophobicContact CG1-CG2 3.58Å
79V98.8Very high98.1Very high0 Ų038.4 Ų38.40%021%0.205CC..EExtended strand (participates in β ladder)trans-83.2139-179.856.50000112T26 V39 I54 Y88 V89 F90T26-V79 WeakPolarHBondContact CB-O 3.34Å; T26-V79 PolarHBondContact OG1-N 2.75Å; T26-V79 VanDerWaalsContact OG1-N 3.1Å; T26-V79 PolarHBondContact OG1-O 2.94Å; V39-V79 HydrophobicContact CG1-CB 4.32Å; V39-V79 HydrophobicContact CG1-CG1 3.72Å; V39-V79 HydrophobicContact CG1-CG2 3.64Å; I54-V79 HydrophobicContact CD1-CB 4.11Å; I54-V79 HydrophobicContact CD1-CG1 4.39Å; I54-V79 HydrophobicContact CG2-CB 3.84Å; I54-V79 HydrophobicContact CG2-CG1 4.01Å; I54-V79 HydrophobicContact CG2-CG2 3.64Å; V79-Y88 HydrophobicContact CG2-CD1 4.38Å; V79-V89 CarbonylContact C-O 3.57Å; V79-V89 WeakPolarHBondContact CA-O 3.4Å; V79-F90 HydrophobicContact CB-CB 3.95Å; V79-F90 HydrophobicContact CG2-CB 4.31Å; V79-F90 HydrophobicContact CG2-CD1 4.45Å
80T98.9Very high98.2Very high0 Ų031.9 Ų31.90%018%0.181CC..EExtended strand (participates in β ladder)trans-126.9159.5163.872.40000111.3T26 N29 Y88 V89 H142 V143T26-T80 HydrophobicContact CG2-CG2 3.81Å; N29-T80 CarbonylContact O-C 3.56Å; N29-T80 WeakPolarHBondContact O-CA 3.37Å; T80-Y88 WeakPolarHBondContact O-CA 3.45Å; T80-V89 PolarHBondContact N-O 3.1Å; T80-V89 PolarHBondContact O-N 2.9Å; T80-V89 WeakPolarHBondContact OG1-CG1 3.28Å; T80-H142 WeakPolarHBondContact CB-O 3.41Å; T80-H142 WeakPolarHBondContact CG2-O 3.5Å; T80-H142 PolarHBondContact OG1-O 3.32Å; T80-V143 HydrophobicContact CG2-CG2 4.35Å
81V98.9Very high98.2Very high3 Ų331.1 Ų31.12%0.01818%0.175CC..EExtended strand (participates in β ladder)trans-107.9141-173.7-167.70000110N29 W31 T32 V39 Y88N29-V81 WeakPolarHBondContact O-CB 3.28Å; N29-V81 WeakPolarHBondContact O-CG2 3.43Å; N29-V81 PolarHBondContact O-N 3.21Å; W31-V81 WeakPolarHBondContact O-CB 3.45Å; T32-V81 HydrophobicContact CG2-CG1 4.41Å; V39-V81 HydrophobicContact CB-CG2 3.86Å; V39-V81 HydrophobicContact CG1-CG2 4.42Å; V39-V81 HydrophobicContact CG2-CG2 3.55Å; V81-Y88 HydrophobicContact CB-CD1 4.48Å; V81-Y88 HydrophobicContact CG1-CD1 4.25Å; V81-Y88 HydrophobicContact CG1-CE1 4.08Å; V81-Y88 HydrophobicContact CG2-CD1 4.01Å; V81-Y88 HydrophobicContact CG2-CE1 4.08Å
82H98.8Very high98.3Very high18 Ų1828.4 Ų28.48%0.08316%0.155CC..  trans-69.2135.3174.1-175.9-95.4000111P33 K84 S85 K87 F144 G148P33-H82 WeakPolarHBondContact CG-O 3.34Å; H82-K84 PolarHBondContact ND1-N 2.89Å; H82-K84 PolarHBondContact O-N 2.97Å; H82-S85 PolarHBondContact ND1-N 2.81Å; H82-S85 PolarHBondContact ND1-OG 3.07Å; H82-K87 HydrophobicContact CB-CB 3.82Å; H82-K87 HydrophobicContact CB-CG 4.37Å; H82-K87 VanDerWaalsContact CB-O 3.24Å; H82-K87 WeakPolarHBondContact CB-O 3.36Å; H82-K87 WeakPolarHBondContact CD2-CE 3.29Å; H82-K87 PolarHBondContact CD2-NZ 3.14Å; H82-K87 PolarHBondContact N-O 2.68Å; H82-K87 WeakPolarHBondContact NE2-CE 3.49Å; H82-K87 PolarHBondContact NE2-NZ 2.94Å; H82-F144 VanDerWaalsContact CA-CD2 3.48Å; H82-F144 HydrophobicContact CB-CD2 4Å; H82-F144 HydrophobicContact CB-CE2 3.83Å; H82-F144 HydrophobicContact CB-CG 4.42Å; H82-F144 HydrophobicContact CB-CZ 4.15Å; H82-F144 AromaticContact CD2-CD1 3.62Å; H82-F144 AromaticContact CD2-CE1 3.72Å; H82-F144 AromaticContact CD2-CG 3.98Å; H82-G148 PolarHBondContact CD2-O 2.89Å; H82-G148 VanDerWaalsContact NE2-CA 3.34Å; H82-G148 WeakPolarHBondContact NE2-CA 3.4Å; H82-G148 PolarHBondContact NE2-O 2.89Å
83P98.4Very high98.3Very high47 Ų4723.2 Ų23.231%0.30513%0.132SC..THydrogen-bonded Turntrans-67-15.9-169.625.3-36.3000115P33 P146P33-P83 WeakPolarHBondContact CB-O 3.48Å; P83-P146 WeakPolarHBondContact CG-O 3.46Å
84K98.2Very high98.3Very high135 Ų13521.3 Ų21.359%0.58711%0.109SC*.THydrogen-bonded Turntrans-126.9-1.2-172.4-58.9174.7-177.3164.30114.9H82 D147H82-K84 PolarHBondContact ND1-N 2.89Å; H82-K84 PolarHBondContact O-N 2.97Å; K84-D147 WeakPolarHBondContact CE-O 3.21Å; K84-D147 PolarHBondContact NZ-O 3.04Å
85S97.6Very high98.3Very high30 Ų3023.3 Ų23.321%0.2112%0.118CC..SBendtrans-155.4159.3-17669.80000112.4H82 K87H82-S85 PolarHBondContact ND1-N 2.81Å; H82-S85 PolarHBondContact ND1-OG 3.07Å; S85-K87 PolarHBondContact O-N 2.91Å; S85-K87 WeakPolarHBondContact OG-CB 3.49Å
86D96.5Very high98.2Very high80 Ų8024.9 Ų24.943%0.42813%0.128SC..SBendtrans-6972.1168.3-162.9-6.9000111.4R56 Y88R56-D86 IonicContact CZ-OD2 3.93Å; R56-D86 IonicContact NH1-OD1 3.85Å; R56-D86 PolarHBondContact NH1-OD1 3.28Å; R56-D86 IonicContact NH1-OD2 3.14Å; R56-D86 PolarHBondContact NH1-OD2 2.78Å; R56-D86 IonicContact NH2-OD2 3.46Å; D86-Y88 WeakPolarHBondContact OD1-CE2 3.48Å; D86-Y88 PolarHBondContact OD1-OH 3.43Å
87K98.6Very high98.2Very high40 Ų4027.7 Ų27.717%0.17415%0.147CC..  trans-140.3137.4-179.7177.3-179.865.5173.20107.9H82 S85 I112 A113 K114 F144H82-K87 HydrophobicContact CB-CB 3.82Å; H82-K87 HydrophobicContact CB-CG 4.37Å; H82-K87 VanDerWaalsContact CB-O 3.24Å; H82-K87 WeakPolarHBondContact CB-O 3.36Å; H82-K87 WeakPolarHBondContact CD2-CE 3.29Å; H82-K87 PolarHBondContact CD2-NZ 3.14Å; H82-K87 PolarHBondContact N-O 2.68Å; H82-K87 WeakPolarHBondContact NE2-CE 3.49Å; H82-K87 PolarHBondContact NE2-NZ 2.94Å; S85-K87 PolarHBondContact O-N 2.91Å; S85-K87 WeakPolarHBondContact OG-CB 3.49Å; K87-I112 HydrophobicContact CD-CG2 3.9Å; K87-I112 HydrophobicContact CG-CG2 3.78Å; K87-A113 WeakPolarHBondContact CA-O 3.38Å; K87-K114 HydrophobicContact CB-CB 4.4Å; K87-K114 HydrophobicContact CB-CD 4.33Å; K87-K114 HydrophobicContact CB-CG 4.37Å; K87-K114 HydrophobicContact CG-CB 4.27Å; K87-F144 HydrophobicContact CD-CZ 4.42Å; K87-F144 HydrophobicContact CG-CZ 4.39Å
88Y98.9Very high98.1Very high6 Ų631.1 Ų31.12%0.02417%0.165CC..EExtended strand (participates in β ladder)trans-123.7151.6-174.2-50-79.8000110.5V39 R56 I67 V79 T80 V81 D86 I112 A113V39-Y88 HydrophobicContact CG1-CD1 4.03Å; V39-Y88 HydrophobicContact CG1-CE1 4.09Å; V39-Y88 HydrophobicContact CG2-CD1 4.29Å; V39-Y88 HydrophobicContact CG2-CE1 3.65Å; R56-Y88 PolarHBondContact NH1-OH 3.41Å; I67-Y88 HydrophobicContact CD1-CD1 4Å; I67-Y88 HydrophobicContact CD1-CD2 4.15Å; I67-Y88 HydrophobicContact CD1-CE1 3.6Å; I67-Y88 HydrophobicContact CD1-CE2 3.75Å; I67-Y88 HydrophobicContact CD1-CG 4.24Å; I67-Y88 VanDerWaalsContact CD1-CZ 3.42Å; I67-Y88 HydrophobicContact CG1-CD2 4.45Å; I67-Y88 HydrophobicContact CG1-CE2 3.95Å; I67-Y88 HydrophobicContact CG2-CD2 3.49Å; I67-Y88 VanDerWaalsContact CG2-CD2 3.49Å; I67-Y88 HydrophobicContact CG2-CE2 3.73Å; I67-Y88 HydrophobicContact CG2-CG 4.12Å; V79-Y88 HydrophobicContact CG2-CD1 4.38Å; T80-Y88 WeakPolarHBondContact O-CA 3.45Å; V81-Y88 HydrophobicContact CB-CD1 4.48Å; V81-Y88 HydrophobicContact CG1-CD1 4.25Å; V81-Y88 HydrophobicContact CG1-CE1 4.08Å; V81-Y88 HydrophobicContact CG2-CD1 4.01Å; V81-Y88 HydrophobicContact CG2-CE1 4.08Å; D86-Y88 WeakPolarHBondContact OD1-CE2 3.48Å; D86-Y88 PolarHBondContact OD1-OH 3.43Å; Y88-I112 CarbonylContact O-C 3.57Å; Y88-I112 VanDerWaalsContact O-CA 3.25Å; Y88-I112 WeakPolarHBondContact O-CA 3.17Å; Y88-A113 HydrophobicContact CD2-CB 4.43Å; Y88-A113 PolarHBondContact N-O 3.17Å; Y88-A113 PolarHBondContact O-N 3.04Å
89V98.9Very high97.9Very high0 Ų039.8 Ų39.80%021%0.205CC..EExtended strand (participates in β ladder)trans-130.7138.7166.267.30000109.5V79 T80 V111 I112 L121 H142 F144 V151V79-V89 CarbonylContact C-O 3.57Å; V79-V89 WeakPolarHBondContact CA-O 3.4Å; T80-V89 PolarHBondContact N-O 3.1Å; T80-V89 PolarHBondContact O-N 2.9Å; T80-V89 WeakPolarHBondContact OG1-CG1 3.28Å; V89-V111 VanDerWaalsContact CA-O 3.28Å; V89-V111 WeakPolarHBondContact CA-O 3.3Å; V89-I112 HydrophobicContact CG2-CG1 4.24Å; V89-L121 HydrophobicContact CG2-CD2 4.23Å; V89-H142 HydrophobicContact CB-CB 4.17Å; V89-H142 HydrophobicContact CG1-CB 3.6Å; V89-H142 WeakPolarHBondContact CG1-O 3.48Å; V89-H142 HydrophobicContact CG2-CB 3.5Å; V89-F144 HydrophobicContact CB-CE2 3.83Å; V89-F144 HydrophobicContact CB-CZ 3.82Å; V89-F144 HydrophobicContact CG1-CD2 3.9Å; V89-F144 HydrophobicContact CG1-CE2 3.39Å; V89-F144 HydrophobicContact CG1-CZ 3.81Å; V89-V151 HydrophobicContact CG1-CG1 4.46Å
90F98.8Very high97.6Very high0 Ų045.3 Ų45.30%024%0.238CC..EExtended strand (participates in β ladder)trans-152167.1-178.152-95.5000111.5I54 Y68 V76 V79 V111 A113I54-F90 HydrophobicContact CD1-CB 4.19Å; I54-F90 HydrophobicContact CD1-CG 4.24Å; I54-F90 HydrophobicContact CG1-CB 4.3Å; I54-F90 HydrophobicContact CG1-CD1 3.91Å; I54-F90 HydrophobicContact CG1-CD2 4.06Å; I54-F90 HydrophobicContact CG1-CE1 4.18Å; I54-F90 HydrophobicContact CG1-CE2 4.33Å; I54-F90 HydrophobicContact CG1-CG 3.84Å; I54-F90 HydrophobicContact CG1-CZ 4.39Å; I54-F90 HydrophobicContact CG2-CD1 4.48Å; Y68-F90 AromaticContact CD1-CE2 3.73Å; Y68-F90 HydrophobicContact CD1-CE2 3.73Å; Y68-F90 AromaticContact CD1-CZ 3.59Å; Y68-F90 HydrophobicContact CD1-CZ 3.59Å; Y68-F90 HydrophobicContact CD2-CZ 4.38Å; Y68-F90 HydrophobicContact CE1-CE2 4.05Å; Y68-F90 HydrophobicContact CE1-CZ 4.19Å; Y68-F90 HydrophobicContact CG-CE2 4.31Å; Y68-F90 AromaticContact CG-CZ 3.69Å; Y68-F90 HydrophobicContact CG-CZ 3.69Å; V76-F90 HydrophobicContact CB-CD2 4.2Å; V76-F90 HydrophobicContact CB-CE2 4.41Å; V76-F90 HydrophobicContact CG1-CD2 4.03Å; V76-F90 HydrophobicContact CG1-CE2 3.85Å; V79-F90 HydrophobicContact CB-CB 3.95Å; V79-F90 HydrophobicContact CG2-CB 4.31Å; V79-F90 HydrophobicContact CG2-CD1 4.45Å; F90-V111 HydrophobicContact CD2-CB 4.23Å; F90-V111 HydrophobicContact CE1-CG1 4.4Å; F90-V111 HydrophobicContact CE2-CB 3.79Å; F90-V111 HydrophobicContact CE2-CG1 3.82Å; F90-V111 HydrophobicContact CZ-CB 4.09Å; F90-V111 HydrophobicContact CZ-CG1 3.65Å; F90-V111 PolarHBondContact N-O 3.22Å; F90-V111 PolarHBondContact O-N 2.78Å; F90-A113 HydrophobicContact CE1-CB 3.73Å; F90-A113 HydrophobicContact CZ-CB 4.36Å
91I98.7Very high97.4Very high0 Ų046 Ų460%024%0.241CC..EExtended strand (participates in β ladder)trans-79.4133174.1-55.9179.2000109.2F49 V76 G77 V78 R108 R109 H140F49-I91 HydrophobicContact CE1-CG2 4.27Å; F49-I91 HydrophobicContact CE2-CB 3.93Å; F49-I91 HydrophobicContact CE2-CD1 4.43Å; F49-I91 HydrophobicContact CE2-CG2 3.78Å; F49-I91 HydrophobicContact CZ-CB 3.73Å; F49-I91 HydrophobicContact CZ-CG2 3.39Å; V76-I91 VanDerWaalsContact CA-O 3.25Å; V76-I91 WeakPolarHBondContact CA-O 3.11Å; G77-I91 PolarHBondContact N-O 3.44Å; G77-I91 VanDerWaalsContact N-O 3.13Å; G77-I91 WeakPolarHBondContact O-CB 3.33Å; G77-I91 PolarHBondContact O-N 3.06Å; V78-I91 HydrophobicContact CB-CD1 3.7Å; V78-I91 HydrophobicContact CB-CG1 3.99Å; V78-I91 HydrophobicContact CG1-CD1 4.24Å; V78-I91 HydrophobicContact CG2-CD1 3.66Å; V78-I91 HydrophobicContact CG2-CG1 4.41Å; I91-R108 HydrophobicContact CG2-CB 3.88Å; I91-R108 HydrophobicContact CG2-CG 3.83Å; I91-R109 WeakPolarHBondContact CA-O 3.34Å; I91-H140 HydrophobicContact CD1-CB 3.94Å; I91-H140 WeakPolarHBondContact CD1-CD2 3.28Å
92H98.5Very high97.3Very high1 Ų150.6 Ų50.61%0.00526%0.262CS..EExtended strand (participates in β ladder)trans-117128168.7-160-69.5000109.2Y68 A74 V76 E95 R109 V111Y68-H92 AromaticContact CE1-CD2 3.77Å; Y68-H92 AromaticContact CE1-NE2 3.77Å; Y68-H92 AromaticContact CZ-NE2 3.83Å; Y68-H92 PolarHBondContact OH-NE2 3.27Å; Y68-H92 VanDerWaalsContact OH-NE2 3.07Å; A74-H92 WeakPolarHBondContact CB-CE1 3.46Å; V76-H92 HydrophobicContact CG1-CB 4.31Å; V76-H92 VanDerWaalsContact CG1-CD2 3.44Å; V76-H92 WeakPolarHBondContact CG1-CD2 3.46Å; H92-E95 IonicContact CE1-OE1 3.79Å; H92-R109 HydrophobicContact CB-CG 3.9Å; H92-R109 PolarHBondContact N-O 3.44Å; H92-R109 PolarHBondContact O-N 2.93Å; H92-V111 HydrophobicContact CB-CB 4.33Å; H92-V111 HydrophobicContact CB-CG2 3.52Å
93G97.9Very high97.1Very high1 Ų153 Ų531%0.0127%0.271CS..  trans-71.8174.7169.600000111.5H75 E95H75-G93 PolarHBondContact O-N 2.77Å; G93-E95 PolarHBondContact O-N 3.43Å
94P97.2Very high97Very high11 Ų1153.3 Ų53.37%0.07127%0.27CS..  trans-66.2139.1176.727.4-32.9000111.5A74 W101 H102A74-P94 WeakPolarHBondContact CB-O 3.27Å; P94-W101 VanDerWaalsContact CB-CD1 3.41Å; P94-H102 VanDerWaalsContact CG-C 3.5Å
95E97Very high96.9Very high49 Ų4951.6 Ų51.623%0.22926%0.263CS..SBendtrans-78.5148.5166.5-69.3164.6139.400110.1Q72 A74 H92 G93 R109 R189Q72-E95 HydrophobicContact CB-CB 4.06Å; Q72-E95 HydrophobicContact CB-CG 4.35Å; A74-E95 HydrophobicContact CB-CG 3.9Å; H92-E95 IonicContact CE1-OE1 3.79Å; G93-E95 PolarHBondContact O-N 3.43Å; E95-R109 VanDerWaalsContact CD-NH2 3.27Å; E95-R109 IonicContact OE1-NH2 3.74Å; E95-R109 IonicContact OE2-CZ 3.42Å; E95-R109 IonicContact OE2-NH1 3.08Å; E95-R109 PolarHBondContact OE2-NH1 2.77Å; E95-R109 IonicContact OE2-NH2 2.84Å; E95-R109 PolarHBondContact OE2-NH2 3.35Å; E95-R189 PolarHBondContact O-NH1 3.38Å
96N96.7Very high96.9Very high93 Ų9350.3 Ų50.350%0.49725%0.253SS..SBendtrans49.760.3-174.5-48.2-74.8000111Q72 R189Q72-N96 WeakPolarHBondContact O-CA 3.17Å; Q72-N96 PolarHBondContact O-N 2.87Å; Q72-N96 PolarHBondContact OE1-ND2 3.13Å; N96-R189 PolarHBondContact O-NH1 2.93Å; N96-R189 PolarHBondContact O-NH2 3.21Å
97P97.4Very high97Very high59 Ų5947.2 Ų47.238%0.38324%0.236SC..  trans-60.6143.8177.727.6-34.7000110.5W101 H102P97-W101 CarbonylContact C-O 3.57Å; P97-W101 WeakPolarHBondContact CA-O 3.22Å; P97-H102 HydrophobicContact CB-CB 4.17Å
98D96.9Very high96.9Very high71 Ų7145.3 Ų45.338%0.3823%0.228SC..  trans-133.3-177.2176.366.250000111T100 W101 R189D98-T100 PolarHBondContact O-N 2.78Å; D98-T100 WeakPolarHBondContact OD1-CA 3.32Å; D98-T100 PolarHBondContact OD1-N 3.37Å; D98-T100 PolarHBondContact OD1-OG1 3.11Å; D98-W101 PolarHBondContact N-O 3.21Å; D98-W101 CarbonylContact O-C 3.56Å; D98-W101 PolarHBondContact O-N 2.82Å; D98-W101 PolarHBondContact OD1-N 2.93Å; D98-R189 IonicContact OD2-CZ 3.19Å; D98-R189 IonicContact OD2-NH2 3.94Å; D98-R189 PolarHBondContact OD2-NH2 2.83Å
99E94.2Very high96.9Very high192 Ų19246.5 Ų46.590%0.89723%0.232SC*.SBendtrans-56.3-33.6-178.4-64.7-176.6172.300113.1
100T91.9Very high96.9Very high115 Ų11546.5 Ų46.571%0.70623%0.232SC*.SBendtrans-98.6-21-175.963.60000113.3D98D98-T100 PolarHBondContact O-N 2.78Å; D98-T100 WeakPolarHBondContact OD1-CA 3.32Å; D98-T100 PolarHBondContact OD1-N 3.37Å; D98-T100 PolarHBondContact OD1-OG1 3.11Å
101W95.6Very high96.9Very high16 Ų1646.6 Ų46.66%0.06123%0.233CC..SBendtrans-138.590.9-175.6-161.6-74.8000111.1P94 P97 D98 H107 M124 I126 H158 R189P94-W101 VanDerWaalsContact CB-CD1 3.41Å; P97-W101 CarbonylContact C-O 3.57Å; P97-W101 WeakPolarHBondContact CA-O 3.22Å; D98-W101 PolarHBondContact N-O 3.21Å; D98-W101 CarbonylContact O-C 3.56Å; D98-W101 PolarHBondContact O-N 2.82Å; D98-W101 PolarHBondContact OD1-N 2.93Å; W101-H107 AromaticContact CD2-CD2 3.92Å; W101-H107 AromaticContact CD2-NE2 3.81Å; W101-H107 AromaticContact CE2-CD2 3.48Å; W101-H107 VanDerWaalsContact CE2-CD2 3.48Å; W101-H107 AromaticContact CE2-CG 3.72Å; W101-H107 AromaticContact CE2-NE2 3.88Å; W101-H107 AromaticContact CE3-NE2 3.61Å; W101-H107 AromaticContact CH2-CD2 3.44Å; W101-H107 VanDerWaalsContact CH2-CD2 3.44Å; W101-H107 WeakPolarHBondContact CH2-CD2 3.43Å; W101-H107 AromaticContact CH2-NE2 3.63Å; W101-H107 HydrophobicContact CZ2-CB 4.33Å; W101-H107 AromaticContact CZ2-CD2 3.24Å; W101-H107 WeakPolarHBondContact CZ2-CD2 3.5Å; W101-H107 AromaticContact CZ2-CG 3.88Å; W101-H107 AromaticContact CZ2-NE2 3.81Å; W101-H107 AromaticContact CZ3-CD2 3.87Å; W101-H107 AromaticContact CZ3-NE2 3.53Å; W101-H107 AromaticContact NE1-CG 3.9Å; W101-M124 HydrophobicContact CH2-SD 4.26Å; W101-M124 HydrophobicContact CZ2-SD 3.98Å; W101-I126 HydrophobicContact CH2-CD1 3.89Å; W101-I126 HydrophobicContact CZ3-CD1 3.92Å; W101-H158 AromaticContact CH2-CE1 3.98Å; W101-H158 AromaticContact CH2-ND1 3.87Å; W101-H158 AromaticContact CZ3-CE1 3.32Å; W101-H158 WeakPolarHBondContact CZ3-CE1 3.22Å; W101-H158 AromaticContact CZ3-ND1 3.65Å; W101-H158 AromaticContact CZ3-NE2 3.78Å; W101-R189 HydrophobicContact CD2-CB 4.12Å; W101-R189 HydrophobicContact CD2-CG 3.52Å; W101-R189 HydrophobicContact CE3-CB 4.3Å; W101-R189 HydrophobicContact CE3-CG 3.77Å; W101-R189 HydrophobicContact CG-CG 3.91Å; W101-R189 VanDerWaalsContact CG-NE 3.32Å; W101-R189 HydrophobicContact CH2-CB 3.84Å; W101-R189 HydrophobicContact CH2-CG 4.24Å; W101-R189 HydrophobicContact CZ2-CB 3.64Å; W101-R189 HydrophobicContact CZ2-CG 4.03Å; W101-R189 HydrophobicContact CZ3-CB 4.15Å; W101-R189 HydrophobicContact CZ3-CG 4.11Å
102H95.9Very high96.9Very high98 Ų9847.3 Ų47.345%0.45424%0.237SC..  trans-125.4-178.7174.355.2-86000109.8P94 P97 D104 H107P94-H102 VanDerWaalsContact CG-C 3.5Å; P97-H102 HydrophobicContact CB-CB 4.17Å; H102-D104 PolarHBondContact O-N 3.14Å; H102-D104 VanDerWaalsContact O-N 3.12Å; H102-H107 PolarHBondContact O-ND1 3.04Å
103Y96Very high96.9Very high70 Ų7047.5 Ų47.528%0.27524%0.239SC..SBendtrans-58120.1178.6175.8-91.9000111F49 R108F49-Y103 HydrophobicContact CB-CD1 3.85Å; F49-Y103 HydrophobicContact CB-CD2 4.13Å; F49-Y103 HydrophobicContact CB-CE1 3.4Å; F49-Y103 HydrophobicContact CB-CE2 3.71Å; F49-Y103 HydrophobicContact CB-CG 4.19Å; F49-Y103 HydrophobicContact CD1-CD1 4.39Å; F49-Y103 AromaticContact CD1-CD2 3.16Å; F49-Y103 HydrophobicContact CD1-CD2 3.16Å; F49-Y103 HydrophobicContact CD1-CE1 4.29Å; F49-Y103 AromaticContact CD1-CE2 3.01Å; F49-Y103 HydrophobicContact CD1-CE2 3.01Å; F49-Y103 AromaticContact CD1-CG 3.88Å; F49-Y103 HydrophobicContact CD1-CG 3.88Å; F49-Y103 AromaticContact CD1-CZ 3.63Å; F49-Y103 AromaticContact CD2-CE2 3.74Å; F49-Y103 HydrophobicContact CD2-CE2 3.74Å; F49-Y103 AromaticContact CD2-CZ 3.72Å; F49-Y103 WeakPolarHBondContact CD2-OH 3.36Å; F49-Y103 AromaticContact CE1-CD2 3.65Å; F49-Y103 HydrophobicContact CE1-CD2 3.65Å; F49-Y103 AromaticContact CE1-CE2 3.42Å; F49-Y103 HydrophobicContact CE1-CE2 3.42Å; F49-Y103 VanDerWaalsContact CE1-CE2 3.42Å; F49-Y103 HydrophobicContact CE2-CE2 4.11Å; F49-Y103 HydrophobicContact CG-CD1 4.36Å; F49-Y103 AromaticContact CG-CD2 3.75Å; F49-Y103 HydrophobicContact CG-CD2 3.75Å; F49-Y103 AromaticContact CG-CE1 3.89Å; F49-Y103 HydrophobicContact CG-CE1 3.89Å; F49-Y103 AromaticContact CG-CE2 3.18Å; F49-Y103 HydrophobicContact CG-CE2 3.18Å; F49-Y103 HydrophobicContact CG-CG 4.3Å; F49-Y103 AromaticContact CG-CZ 3.25Å; F49-Y103 WeakPolarHBondContact CG-OH 3.26Å; F49-Y103 AromaticContact CZ-CE2 3.97Å; F49-Y103 HydrophobicContact CZ-CE2 3.97Å; Y103-R108 HydrophobicContact CD2-CG 4.4Å; Y103-R108 HydrophobicContact CE2-CG 3.7Å
104D96.1Very high96.9Very high52 Ų5253.4 Ų53.428%0.27826%0.264SS..  trans-149.8166.7167.2-156.6-21.8000108.3H102 H106 H107H102-D104 PolarHBondContact O-N 3.14Å; H102-D104 VanDerWaalsContact O-N 3.12Å; D104-H106 VanDerWaalsContact CG-CE1 3.45Å; D104-H106 PolarHBondContact O-N 2.87Å; D104-H106 IonicContact OD2-CE1 2.95Å; D104-H106 PolarHBondContact OD2-CE1 3.07Å; D104-H106 IonicContact OD2-ND1 3.87Å; D104-H107 PolarHBondContact O-N 3.01Å
105F96.4Very high96.7Very high100 Ų10056.5 Ų56.544%0.43930%0.298SS..G310 helixtrans-56.4-35.6-176.3-63.7-29.4000113.3H107 R108 G138 N156F105-H107 VanDerWaalsContact C-N 3.34Å; F105-R108 VanDerWaalsContact CA-CZ 3.44Å; F105-R108 PolarHBondContact O-NE 2.78Å; F105-R108 PolarHBondContact O-NH2 2.77Å; F105-G138 WeakPolarHBondContact O-CA 3.49Å; F105-N156 HydrophobicContact CB-CB 3.99Å
106H97.5Very high96.4Very high3 Ų358 Ų581%0.01433%0.327CS..G310 helixtrans-88.53.5179.153.9-89.7000113.6D104 G137 G138 N156 H158 H161 D168D104-H106 VanDerWaalsContact CG-CE1 3.45Å; D104-H106 PolarHBondContact O-N 2.87Å; D104-H106 IonicContact OD2-CE1 2.95Å; D104-H106 PolarHBondContact OD2-CE1 3.07Å; D104-H106 IonicContact OD2-ND1 3.87Å; H106-G137 CarbonylContact O-C 3.58Å; H106-G137 VanDerWaalsContact O-CA 3.3Å; H106-G137 WeakPolarHBondContact O-CA 3.18Å; H106-G138 PolarHBondContact O-N 2.9Å; H106-G138 VanDerWaalsContact O-N 3.09Å; H106-N156 HydrophobicContact CB-CB 4.18Å; H106-H158 HydrophobicContact CB-CB 4.26Å; H106-H158 AromaticContact CD2-ND1 3.62Å; H106-H161 AromaticContact CE1-CD2 3.35Å; H106-H161 PolarHBondContact CE1-CD2 3.16Å; H106-H161 AromaticContact CE1-CE1 3.57Å; H106-H161 AromaticContact CE1-CG 3.42Å; H106-H161 VanDerWaalsContact CE1-CG 3.42Å; H106-H161 AromaticContact CE1-ND1 3.55Å; H106-H161 AromaticContact CE1-NE2 3.46Å; H106-H161 PolarHBondContact CE1-NE2 2.89Å; H106-H161 AromaticContact ND1-CD2 3.99Å; H106-H161 AromaticContact ND1-CE1 3.92Å; H106-H161 AromaticContact ND1-CG 3.58Å; H106-H161 AromaticContact ND1-ND1 3.53Å; H106-H161 AromaticContact NE2-CD2 3.67Å; H106-H161 AromaticContact NE2-CG 3.91Å; H106-D168 IonicContact ND1-OD2 2.84Å
107H97.8Very high96.4Very high14 Ų1461.5 Ų61.57%0.06534%0.338CS..G310 helixtrans-11713.6177.8-61.3152.9000114.3W101 H102 D104 F105 H158W101-H107 AromaticContact CD2-CD2 3.92Å; W101-H107 AromaticContact CD2-NE2 3.81Å; W101-H107 AromaticContact CE2-CD2 3.48Å; W101-H107 VanDerWaalsContact CE2-CD2 3.48Å; W101-H107 AromaticContact CE2-CG 3.72Å; W101-H107 AromaticContact CE2-NE2 3.88Å; W101-H107 AromaticContact CE3-NE2 3.61Å; W101-H107 AromaticContact CH2-CD2 3.44Å; W101-H107 VanDerWaalsContact CH2-CD2 3.44Å; W101-H107 WeakPolarHBondContact CH2-CD2 3.43Å; W101-H107 AromaticContact CH2-NE2 3.63Å; W101-H107 HydrophobicContact CZ2-CB 4.33Å; W101-H107 AromaticContact CZ2-CD2 3.24Å; W101-H107 WeakPolarHBondContact CZ2-CD2 3.5Å; W101-H107 AromaticContact CZ2-CG 3.88Å; W101-H107 AromaticContact CZ2-NE2 3.81Å; W101-H107 AromaticContact CZ3-CD2 3.87Å; W101-H107 AromaticContact CZ3-NE2 3.53Å; W101-H107 AromaticContact NE1-CG 3.9Å; H102-H107 PolarHBondContact O-ND1 3.04Å; D104-H107 PolarHBondContact O-N 3.01Å; F105-H107 VanDerWaalsContact C-N 3.34Å; H107-H158 AromaticContact CD2-ND1 3.6Å; H107-H158 AromaticContact CE1-ND1 4Å; H107-H158 AromaticContact NE2-CE1 3.49Å; H107-H158 PolarHBondContact NE2-CE1 2.99Å; H107-H158 AromaticContact NE2-CG 3.98Å; H107-H158 AromaticContact NE2-ND1 2.87Å; H107-H158 PolarHBondContact NE2-ND1 3.27Å
108R97.7Very high96.5Very high0 Ų062.1 Ų62.10%034%0.34CS..  trans-80.7157.5174.9-66.2172.7-61.6-167.63.5111.2I91 Y103 F105 G138 S139 H140 N156I91-R108 HydrophobicContact CG2-CB 3.88Å; I91-R108 HydrophobicContact CG2-CG 3.83Å; Y103-R108 HydrophobicContact CD2-CG 4.4Å; Y103-R108 HydrophobicContact CE2-CG 3.7Å; F105-R108 VanDerWaalsContact CA-CZ 3.44Å; F105-R108 PolarHBondContact O-NE 2.78Å; F105-R108 PolarHBondContact O-NH2 2.77Å; R108-G138 WeakPolarHBondContact O-CA 3.35Å; R108-S139 VanDerWaalsContact CB-O 3.22Å; R108-S139 WeakPolarHBondContact CB-O 3.32Å; R108-H140 PolarHBondContact NH1-CD2 2.83Å; R108-N156 PolarHBondContact NH2-OD1 3.35Å
109R98.1Very high96.5Very high31 Ų3161.5 Ų61.512%0.11734%0.342CS..EExtended strand (participates in β ladder)trans-140154.5167.474.6-178.4179.1-144.5-1.6111.7I91 H92 E95 V111 N120 Y191I91-R109 WeakPolarHBondContact CA-O 3.34Å; H92-R109 HydrophobicContact CB-CG 3.9Å; H92-R109 PolarHBondContact N-O 3.44Å; H92-R109 PolarHBondContact O-N 2.93Å; E95-R109 VanDerWaalsContact CD-NH2 3.27Å; E95-R109 IonicContact OE1-NH2 3.74Å; E95-R109 IonicContact OE2-CZ 3.42Å; E95-R109 IonicContact OE2-NH1 3.08Å; E95-R109 PolarHBondContact OE2-NH1 2.77Å; E95-R109 IonicContact OE2-NH2 2.84Å; E95-R109 PolarHBondContact OE2-NH2 3.35Å; R109-V111 HydrophobicContact CG-CG2 4.1Å; R109-N120 PolarHBondContact NE-OD1 2.89Å; R109-Y191 HydrophobicContact CB-CE2 4.18Å; R109-Y191 WeakPolarHBondContact CB-OH 3.33Å
110G98.8Very high96.7Very high0 Ų054.1 Ų54.10%031%0.308CS..EExtended strand (participates in β ladder)trans-80.8132.7167.800000110.9L121 D122 S139 H142G110-L121 WeakPolarHBondContact O-CB 3Å; G110-L121 PolarHBondContact O-N 2.85Å; G110-D122 WeakPolarHBondContact CA-OD1 3.43Å; G110-D122 PolarHBondContact N-OD1 3.4Å; G110-S139 PolarHBondContact N-OG 3.47Å; G110-S139 VanDerWaalsContact N-OG 3.14Å; G110-H142 WeakPolarHBondContact CA-CE1 3.36Å; G110-H142 WeakPolarHBondContact CA-NE2 3.4Å; G110-H142 PolarHBondContact N-NE2 2.91Å
111V98.8Very high97.1Very high3 Ų348.6 Ų48.62%0.01827%0.274CS..EExtended strand (participates in β ladder)trans-123.5132.5173171.50000109.1V89 F90 H92 R109 V118V89-V111 VanDerWaalsContact CA-O 3.28Å; V89-V111 WeakPolarHBondContact CA-O 3.3Å; F90-V111 HydrophobicContact CD2-CB 4.23Å; F90-V111 HydrophobicContact CE1-CG1 4.4Å; F90-V111 HydrophobicContact CE2-CB 3.79Å; F90-V111 HydrophobicContact CE2-CG1 3.82Å; F90-V111 HydrophobicContact CZ-CB 4.09Å; F90-V111 HydrophobicContact CZ-CG1 3.65Å; F90-V111 PolarHBondContact N-O 3.22Å; F90-V111 PolarHBondContact O-N 2.78Å; H92-V111 HydrophobicContact CB-CB 4.33Å; H92-V111 HydrophobicContact CB-CG2 3.52Å; R109-V111 HydrophobicContact CG-CG2 4.1Å; V111-V118 HydrophobicContact CG1-CB 3.86Å; V111-V118 HydrophobicContact CG1-CG1 4.19Å
112I98.8Very high97.2Very high15 Ų1547.9 Ų47.98%0.07727%0.271CS..EExtended strand (participates in β ladder)trans-96.4131.4171.6-65.6165.7000108.6K87 Y88 V89 V118 S119 L121 H195K87-I112 HydrophobicContact CD-CG2 3.9Å; K87-I112 HydrophobicContact CG-CG2 3.78Å; Y88-I112 CarbonylContact O-C 3.57Å; Y88-I112 VanDerWaalsContact O-CA 3.25Å; Y88-I112 WeakPolarHBondContact O-CA 3.17Å; V89-I112 HydrophobicContact CG2-CG1 4.24Å; I112-V118 CarbonylContact O-C 3.57Å; I112-V118 VanDerWaalsContact O-CA 3.22Å; I112-V118 WeakPolarHBondContact O-CA 3.21Å; I112-S119 PolarHBondContact N-O 2.77Å; I112-S119 PolarHBondContact O-N 3.15Å; I112-L121 HydrophobicContact CD1-CB 4.35Å; I112-L121 HydrophobicContact CD1-CD1 3.57Å; I112-L121 HydrophobicContact CG1-CB 4.31Å; I112-L121 HydrophobicContact CG1-CD1 4.1Å; I112-H195 VanDerWaalsContact CD1-CE1 3.45Å; I112-H195 WeakPolarHBondContact CD1-CE1 3.21Å
113A98.7Very high97.4Very high5 Ų543.2 Ų43.24%0.04125%0.25CC..EExtended strand (participates in β ladder)trans-114.3134168.800000111.5I67 K87 Y88 F90 K117 V118I67-A113 HydrophobicContact CG2-CB 4.19Å; K87-A113 WeakPolarHBondContact CA-O 3.38Å; Y88-A113 HydrophobicContact CD2-CB 4.43Å; Y88-A113 PolarHBondContact N-O 3.17Å; Y88-A113 PolarHBondContact O-N 3.04Å; F90-A113 HydrophobicContact CE1-CB 3.73Å; F90-A113 HydrophobicContact CZ-CB 4.36Å; A113-K117 WeakPolarHBondContact CA-O 3.28Å; A113-V118 HydrophobicContact CB-CG1 3.88Å
114K97.6Very high97.5Very high124 Ų12440 Ų4054%0.53924%0.237SC..EExtended strand (participates in β ladder)trans-155128.2174.5-174.9178.6-178.31800110.5K87 G116 K117K87-K114 HydrophobicContact CB-CB 4.4Å; K87-K114 HydrophobicContact CB-CD 4.33Å; K87-K114 HydrophobicContact CB-CG 4.37Å; K87-K114 HydrophobicContact CG-CB 4.27Å; K114-G116 VanDerWaalsContact C-N 3.32Å; K114-G116 PolarHBondContact O-N 3.15Å; K114-K117 PolarHBondContact N-O 3.1Å; K114-K117 PolarHBondContact O-N 3.07Å; K114-K117 VanDerWaalsContact O-N 3.09Å
115G93Very high97.6Very high76 Ų7637.6 Ų37.678%0.78423%0.225SC*.THydrogen-bonded Turntrans55.943.3174.900000113.6K117G115-K117 PolarHBondContact O-N 3.27Å
116G91.6Very high97.7Very high82 Ų8233.9 Ų33.985%0.84521%0.209SC*.THydrogen-bonded Turntrans71.94.3-179.300000115.5K114K114-G116 VanDerWaalsContact C-N 3.32Å; K114-G116 PolarHBondContact O-N 3.15Å
117K96.8Very high97.7Very high166 Ų16635.7 Ų35.772%0.72222%0.22SC*.EExtended strand (participates in β ladder)trans-109.4147.8176.1-62.4-177.6-177.7-1800110.4A113 K114 G115A113-K117 WeakPolarHBondContact CA-O 3.28Å; K114-K117 PolarHBondContact N-O 3.1Å; K114-K117 PolarHBondContact O-N 3.07Å; K114-K117 VanDerWaalsContact O-N 3.09Å; G115-K117 PolarHBondContact O-N 3.27Å
118V98Very high97.6Very high72 Ų7236.7 Ų36.744%0.43623%0.231SC..EExtended strand (participates in β ladder)trans-123.7150.6174.9-62.50000112Y68 V111 I112 A113Y68-V118 HydrophobicContact CD2-CG1 3.5Å; Y68-V118 HydrophobicContact CE2-CB 4.43Å; Y68-V118 HydrophobicContact CE2-CG1 3.68Å; Y68-V118 HydrophobicContact CE2-CG2 4.04Å; Y68-V118 HydrophobicContact CG-CG1 4.38Å; V111-V118 HydrophobicContact CG1-CB 3.86Å; V111-V118 HydrophobicContact CG1-CG1 4.19Å; I112-V118 CarbonylContact O-C 3.57Å; I112-V118 VanDerWaalsContact O-CA 3.22Å; I112-V118 WeakPolarHBondContact O-CA 3.21Å; A113-V118 HydrophobicContact CB-CG1 3.88Å
119S97.9Very high97.6Very high58 Ų5842.4 Ų42.441%0.40627%0.268SS..EExtended strand (participates in β ladder)trans-151.3148.9174.756.10000110.6I112 L121I112-S119 PolarHBondContact N-O 2.77Å; I112-S119 PolarHBondContact O-N 3.15Å; S119-L121 PolarHBondContact O-N 3.04Å
120N98.6Very high97.5Very high36 Ų3642.2 Ų42.219%0.19327%0.268CS..EExtended strand (participates in β ladder)trans-64.9134.1174.9-62.9-24.5000110.9R109 D122 Y191 S192 S194R109-N120 PolarHBondContact NE-OD1 2.89Å; N120-D122 WeakPolarHBondContact CB-O 3.5Å; N120-Y191 HydrophobicContact CB-CD2 4.32Å; N120-Y191 VanDerWaalsContact ND2-CD2 3.3Å; N120-Y191 WeakPolarHBondContact ND2-CD2 3.41Å; N120-S192 PolarHBondContact ND2-O 2.88Å; N120-S194 WeakPolarHBondContact O-CB 3.32Å; N120-S194 PolarHBondContact O-N 3.44Å; N120-S194 PolarHBondContact O-OG 3Å
121L98.9Very high97.5Very high0 Ų043.9 Ų43.90%028%0.278CS..SBendtrans-70.4-65.5169.9176.776.5000108.7V89 G110 I112 S119 V151 A175 S194 H195V89-L121 HydrophobicContact CG2-CD2 4.23Å; G110-L121 WeakPolarHBondContact O-CB 3Å; G110-L121 PolarHBondContact O-N 2.85Å; I112-L121 HydrophobicContact CD1-CB 4.35Å; I112-L121 HydrophobicContact CD1-CD1 3.57Å; I112-L121 HydrophobicContact CG1-CB 4.31Å; I112-L121 HydrophobicContact CG1-CD1 4.1Å; S119-L121 PolarHBondContact O-N 3.04Å; L121-V151 HydrophobicContact CD1-CB 4.32Å; L121-V151 HydrophobicContact CD1-CG2 4.04Å; L121-V151 HydrophobicContact CD2-CB 4.15Å; L121-V151 HydrophobicContact CD2-CG1 3.88Å; L121-A175 HydrophobicContact CD1-CB 3.86Å; L121-A175 HydrophobicContact CD2-CB 3.97Å; L121-A175 HydrophobicContact CG-CB 3.88Å; L121-S194 PolarHBondContact O-N 3.26Å; L121-S194 VanDerWaalsContact O-N 3.12Å; L121-H195 HydrophobicContact CD1-CB 4.26Å; L121-H195 PolarHBondContact O-N 2.85Å
122D98.8Very high97.4Very high0 Ų047 Ų470%030%0.299CS..SBendtrans-88.4155.9179.449.8-90.3000112.8G110 N120 L135 S139 Y191 G193 C197G110-D122 WeakPolarHBondContact CA-OD1 3.43Å; G110-D122 PolarHBondContact N-OD1 3.4Å; N120-D122 WeakPolarHBondContact CB-O 3.5Å; D122-L135 HydrophobicContact CB-CD1 3.76Å; D122-L135 HydrophobicContact CB-CG 4.22Å; D122-S139 PolarHBondContact OD1-OG 2.84Å; D122-Y191 WeakPolarHBondContact O-CE2 3.24Å; D122-G193 WeakPolarHBondContact O-CA 3.46Å; D122-C197 HydrophobicContact CB-CB 4.44Å
123A98.7Very high97.4Very high0 Ų046.4 Ų46.40%030%0.295CS..  trans-98.9151.1168.400000109.1A134 L135 V181 V183 Y191A123-A134 HydrophobicContact CB-CB 3.83Å; A123-L135 PolarHBondContact O-N 2.79Å; A123-V181 HydrophobicContact CB-CB 4Å; A123-V181 HydrophobicContact CB-CG1 3.91Å; A123-V183 HydrophobicContact CB-CG2 3.93Å; A123-Y191 CarbonylContact C-O 3.57Å; A123-Y191 WeakPolarHBondContact CA-O 3.32Å
124M98.6Very high97.4Very high2 Ų246.5 Ų46.51%0.0130%0.297CS..BIsolated β-bridgetrans-122.7123.5175.1178.5174.7-83.200110.8W101 I126 L135 G137 E190 Y191W101-M124 HydrophobicContact CH2-SD 4.26Å; W101-M124 HydrophobicContact CZ2-SD 3.98Å; M124-I126 HydrophobicContact CG-CG2 4.02Å; M124-I126 HydrophobicContact SD-CG2 4.5Å; M124-L135 CarbonylContact C-O 3.34Å; M124-L135 VanDerWaalsContact CA-O 3.25Å; M124-L135 WeakPolarHBondContact CA-O 3.47Å; M124-G137 VanDerWaalsContact CE-O 3.24Å; M124-G137 WeakPolarHBondContact CE-O 3.17Å; M124-E190 WeakPolarHBondContact O-CA 3.24Å; M124-E190 WeakPolarHBondContact O-CB 3.49Å; M124-Y191 HydrophobicContact CB-CD1 3.96Å; M124-Y191 HydrophobicContact CB-CD2 4.16Å; M124-Y191 HydrophobicContact CB-CE1 3.44Å; M124-Y191 VanDerWaalsContact CB-CE1 3.44Å; M124-Y191 HydrophobicContact CB-CE2 3.68Å; M124-Y191 HydrophobicContact CB-CG 4.28Å; M124-Y191 WeakPolarHBondContact CB-OH 3.45Å; M124-Y191 HydrophobicContact CE-CE1 4.42Å; M124-Y191 WeakPolarHBondContact CE-OH 3.29Å; M124-Y191 HydrophobicContact CG-CE1 4.14Å; M124-Y191 PolarHBondContact N-O 2.86Å; M124-Y191 PolarHBondContact O-N 2.83Å; M124-Y191 VanDerWaalsContact O-N 3.16Å; M124-Y191 HydrophobicContact SD-CE1 3.71Å
125D98.6Very high97.4Very high3 Ų340.8 Ų40.82%0.01627%0.272CS..  trans-133.1111.8175.3-170.4-1.3000109.2T127 T131 A134 L135 R136 V183D125-T127 PolarHBondContact OD1-N 2.87Å; D125-T131 WeakPolarHBondContact OD2-CB 3.19Å; D125-T131 PolarHBondContact OD2-N 2.95Å; D125-T131 PolarHBondContact OD2-OG1 2.92Å; D125-A134 HydrophobicContact CB-CB 3.96Å; D125-L135 PolarHBondContact N-O 2.85Å; D125-R136 WeakPolarHBondContact O-CB 3.19Å; D125-V183 HydrophobicContact CB-CG1 3.81Å; D125-V183 HydrophobicContact CB-CG2 3.94Å
126I98Very high97.7Very high22 Ų2237.3 Ų37.311%0.11324%0.235CC..  trans-113.15.4-177.662.4174.1000111.9W101 M124 R136 H158 H187 E190W101-I126 HydrophobicContact CH2-CD1 3.89Å; W101-I126 HydrophobicContact CZ3-CD1 3.92Å; M124-I126 HydrophobicContact CG-CG2 4.02Å; M124-I126 HydrophobicContact SD-CG2 4.5Å; I126-R136 HydrophobicContact CG2-CB 4.28Å; I126-H158 HydrophobicContact CG2-CB 4.49Å; I126-H187 HydrophobicContact CD1-CB 4.41Å; I126-H187 HydrophobicContact CG1-CB 4.22Å; I126-E190 HydrophobicContact CG1-CG 4.02Å; I126-E190 PolarHBondContact N-OE1 2.96Å; I126-E190 VanDerWaalsContact N-OE1 3.08Å
127T98.1Very high98Very high40 Ų4033.4 Ų33.425%0.24520%0.195CC..SBendtrans-109.5119.4178.9-51.50000109.7D125 P129 Q186 E190D125-T127 PolarHBondContact OD1-N 2.87Å; T127-P129 CarbonylContact O-C 3.57Å; T127-Q186 HydrophobicContact CG2-CB 4.05Å; T127-E190 VanDerWaalsContact CB-OE1 3.25Å; T127-E190 WeakPolarHBondContact CB-OE1 3.29Å; T127-E190 PolarHBondContact N-OE1 2.86Å; T127-E190 PolarHBondContact OG1-OE1 3.32Å
128A96.5Very high98Very high36 Ų3625.5 Ų25.530%0.29816%0.161SC..SBendtrans-67.8146.4176.500000111.5Y130 E269A128-Y130 HydrophobicContact CB-CE1 4.27Å; A128-Y130 HydrophobicContact CB-CE2 4.25Å; A128-E269 HydrophobicContact CB-CG 4.1Å
129P96.1Very high98Very high119 Ų11922.1 Ų22.177%0.77314%0.14SC*.SBendcis-75.2127.4-2.230.9-33.9000112.3T127T127-P129 CarbonylContact O-C 3.57Å
130Y97.8Very high98Very high27 Ų2720.3 Ų20.311%0.10613%0.125CC..PPolyproline II helixtrans-68.4139.1-174.5-50.8-65000113A128 P132 V159 S266A128-Y130 HydrophobicContact CB-CE1 4.27Å; A128-Y130 HydrophobicContact CB-CE2 4.25Å; Y130-P132 WeakPolarHBondContact O-CD 3.14Å; Y130-V159 HydrophobicContact CE1-CG2 4.07Å; Y130-V159 VanDerWaalsContact OH-CG1 3.32Å; Y130-V159 WeakPolarHBondContact OH-CG1 3.45Å; Y130-S266 PolarHBondContact O-OG 2.79Å
131T97.8Very high97.9Very high36 Ų3618.7 Ų18.722%0.22112%0.117CC..PPolyproline II helixtrans-69.3120177.7-58.10000111.6D125 G133 A134 V181D125-T131 WeakPolarHBondContact OD2-CB 3.19Å; D125-T131 PolarHBondContact OD2-N 2.95Å; D125-T131 PolarHBondContact OD2-OG1 2.92Å; T131-G133 PolarHBondContact O-N 3.15Å; T131-A134 HydrophobicContact CG2-CB 4.43Å; T131-A134 WeakPolarHBondContact O-CB 3.3Å; T131-A134 PolarHBondContact O-N 3.21Å; T131-A134 VanDerWaalsContact O-N 3.1Å; T131-V181 HydrophobicContact CG2-CG1 3.8Å
132P96.5Very high97.9Very high69 Ų6918.7 Ų18.745%0.44812%0.117SC..THydrogen-bonded Turntrans-56.1135.9171.5-28.238.3000112.3Y130 A134 W196Y130-P132 WeakPolarHBondContact O-CD 3.14Å; P132-A134 PolarHBondContact O-N 2.75Å; P132-W196 HydrophobicContact CB-CH2 3.5Å; P132-W196 VanDerWaalsContact CB-CH2 3.5Å; P132-W196 HydrophobicContact CB-CZ2 4.19Å; P132-W196 HydrophobicContact CB-CZ3 4.27Å; P132-W196 WeakPolarHBondContact O-CH2 3.38Å; P132-W196 WeakPolarHBondContact O-CZ3 3.48Å
133G98.3Very high97.9Very high1 Ų119.2 Ų19.21%0.0112%0.12CC..THydrogen-bonded Turntrans82.9-8.2-176.900000114.7T131 C197T131-G133 PolarHBondContact O-N 3.15Å; G133-C197 CarbonylContact C-O 3.54Å; G133-C197 WeakPolarHBondContact CA-O 3.35Å; G133-C197 PolarHBondContact O-N 3.39Å
134A98.6Very high97.9Very high8 Ų819.4 Ų19.47%0.06612%0.12CC..  trans-87.6150.6165.100000110A123 D125 T131 P132 V181 V183A123-A134 HydrophobicContact CB-CB 3.83Å; D125-A134 HydrophobicContact CB-CB 3.96Å; T131-A134 HydrophobicContact CG2-CB 4.43Å; T131-A134 WeakPolarHBondContact O-CB 3.3Å; T131-A134 PolarHBondContact O-N 3.21Å; T131-A134 VanDerWaalsContact O-N 3.1Å; P132-A134 PolarHBondContact O-N 2.75Å; A134-V181 HydrophobicContact CB-CG1 4.06Å; A134-V183 HydrophobicContact CB-CG2 3.99Å
135L98.5Very high97.9Very high4 Ų419.3 Ų19.32%0.02112%0.12CC..BIsolated β-bridgetrans-86.3168.2164.7-59-178000109.2D122 A123 M124 D125 F153 Y155 C197D122-L135 HydrophobicContact CB-CD1 3.76Å; D122-L135 HydrophobicContact CB-CG 4.22Å; A123-L135 PolarHBondContact O-N 2.79Å; M124-L135 CarbonylContact C-O 3.34Å; M124-L135 VanDerWaalsContact CA-O 3.25Å; M124-L135 WeakPolarHBondContact CA-O 3.47Å; D125-L135 PolarHBondContact N-O 2.85Å; L135-F153 HydrophobicContact CD1-CE2 3.88Å; L135-F153 HydrophobicContact CD1-CZ 3.9Å; L135-F153 HydrophobicContact CD2-CE2 4.36Å; L135-F153 HydrophobicContact CD2-CZ 4.22Å; L135-Y155 HydrophobicContact CB-CE2 3.99Å; L135-Y155 HydrophobicContact CD1-CD2 4.07Å; L135-Y155 HydrophobicContact CD1-CE2 4.13Å; L135-Y155 HydrophobicContact CD2-CD2 4.37Å; L135-Y155 HydrophobicContact CD2-CE2 4.2Å; L135-Y155 HydrophobicContact CG-CE2 4.33Å; L135-C197 HydrophobicContact CD1-CB 4.37Å; L135-C197 HydrophobicContact CD2-CB 3.86Å; L135-C197 HydrophobicContact CG-CB 3.87Å
136R98.3Very high97.9Very high3 Ų322.6 Ų22.61%0.01114%0.141CC..SBendtrans-129.930175.164.3-167.7-171.1153.124.6111.6D125 I126 Y155 D157 H158 V159 T268 T271 L272 P273D125-R136 WeakPolarHBondContact O-CB 3.19Å; I126-R136 HydrophobicContact CG2-CB 4.28Å; R136-Y155 VanDerWaalsContact CG-OH 3.32Å; R136-Y155 WeakPolarHBondContact CG-OH 3.39Å; R136-Y155 PolarHBondContact N-OH 2.72Å; R136-D157 VanDerWaalsContact CG-OD2 3.3Å; R136-D157 WeakPolarHBondContact CG-OD2 3.37Å; R136-D157 IonicContact CZ-OD1 3.23Å; R136-D157 IonicContact CZ-OD2 3.33Å; R136-D157 VanDerWaalsContact CZ-OD2 3.31Å; R136-D157 IonicContact NE-OD1 3.1Å; R136-D157 PolarHBondContact NE-OD1 3Å; R136-D157 IonicContact NE-OD2 2.79Å; R136-D157 PolarHBondContact NE-OD2 3.44Å; R136-D157 IonicContact NH2-OD1 2.68Å; R136-D157 PolarHBondContact NH2-OD1 2.85Å; R136-D157 IonicContact NH2-OD2 3.81Å; R136-D157 PolarHBondContact NH2-OD2 2.84Å; R136-H158 VanDerWaalsContact O-CB 3.28Å; R136-H158 WeakPolarHBondContact O-CB 3.49Å; R136-H158 PolarHBondContact O-N 2.88Å; R136-V159 HydrophobicContact CB-CG2 4Å; R136-V159 HydrophobicContact CG-CG2 4.08Å; R136-T268 PolarHBondContact NH1-O 2.84Å; R136-T271 PolarHBondContact NH1-O 2.95Å; R136-T271 PolarHBondContact NH2-O 2.8Å; R136-L272 VanDerWaalsContact NH2-CA 3.27Å; R136-P273 HydrophobicContact CG-CG 4.43Å
137G97.7Very high97.9Very high0 Ų023 Ų230%014%0.144CC..EExtended strand (participates in β ladder)trans-176.2-165.2-172.500000110.4H106 M124 Y155 N156H106-G137 CarbonylContact O-C 3.58Å; H106-G137 VanDerWaalsContact O-CA 3.3Å; H106-G137 WeakPolarHBondContact O-CA 3.18Å; M124-G137 VanDerWaalsContact CE-O 3.24Å; M124-G137 WeakPolarHBondContact CE-O 3.17Å; G137-Y155 PolarHBondContact N-OH 3.03Å; G137-N156 CarbonylContact C-O 3.51Å; G137-N156 VanDerWaalsContact CA-O 3.3Å; G137-N156 WeakPolarHBondContact CA-O 3.18Å
138G98.2Very high97.9Very high0 Ų021.3 Ų21.30%013%0.134CC..EExtended strand (participates in β ladder)trans-102.2134.6-167.100000115.7F105 H106 R108 Y155 N156F105-G138 WeakPolarHBondContact O-CA 3.49Å; H106-G138 PolarHBondContact O-N 2.9Å; H106-G138 VanDerWaalsContact O-N 3.09Å; R108-G138 WeakPolarHBondContact O-CA 3.35Å; G138-Y155 WeakPolarHBondContact O-CA 3.41Å; G138-Y155 WeakPolarHBondContact O-CD2 3.5Å; G138-N156 PolarHBondContact N-O 3.35Å; G138-N156 PolarHBondContact O-N 3.32Å
139S98.6Very high98Very high0 Ų025 Ų250%015%0.146CC..EExtended strand (participates in β ladder)trans-96.2147.6175.160.30000112R108 G110 D122 H142 T154R108-S139 VanDerWaalsContact CB-O 3.22Å; R108-S139 WeakPolarHBondContact CB-O 3.32Å; G110-S139 PolarHBondContact N-OG 3.47Å; G110-S139 VanDerWaalsContact N-OG 3.14Å; D122-S139 PolarHBondContact OD1-OG 2.84Å; S139-H142 VanDerWaalsContact CB-NE2 3.34Å; S139-H142 WeakPolarHBondContact CB-NE2 3.26Å; S139-H142 PolarHBondContact OG-NE2 2.96Å; S139-T154 CarbonylContact C-O 3.55Å; S139-T154 WeakPolarHBondContact CA-O 3.42Å
140H96.9Very high98.1Very high20 Ų2020.3 Ų20.39%0.09311%0.112CC..EExtended strand (participates in β ladder)trans-151.5144.9-173163.8-95.2000113.8I91 R108 F153 T154 R170I91-H140 HydrophobicContact CD1-CB 3.94Å; I91-H140 WeakPolarHBondContact CD1-CD2 3.28Å; R108-H140 PolarHBondContact NH1-CD2 2.83Å; H140-F153 WeakPolarHBondContact O-CA 3.42Å; H140-T154 PolarHBondContact N-O 3.16Å; H140-T154 PolarHBondContact ND1-OG1 3.21Å; H140-T154 PolarHBondContact O-N 2.86Å; H140-T154 PolarHBondContact O-OG1 3.47Å; H140-T154 VanDerWaalsContact O-OG1 3.07Å; H140-R170 PolarHBondContact ND1-NH1 2.95Å
141V96.4Very high98.1Very high3 Ų319 Ų192%0.01811%0.108CC..EExtended strand (participates in β ladder)trans54.173.6-175.4-178.90000109.4V78 V143 W302V78-V141 HydrophobicContact CG1-CB 4.17Å; V78-V141 HydrophobicContact CG1-CG1 4.45Å; V78-V141 HydrophobicContact CG1-CG2 3.58Å; V141-V143 HydrophobicContact CG1-CG2 3.92Å; V141-V143 PolarHBondContact O-N 2.92Å; V141-W302 HydrophobicContact CG2-CZ2 4.4Å
142H98.8Very high98.2Very high0 Ų017.4 Ų17.40%010%0.097CC..EExtended strand (participates in β ladder)trans-78.1116.9-179.1-57.492.4000109.6T80 V89 G110 S139 V151 S152T80-H142 WeakPolarHBondContact CB-O 3.41Å; T80-H142 WeakPolarHBondContact CG2-O 3.5Å; T80-H142 PolarHBondContact OG1-O 3.32Å; V89-H142 HydrophobicContact CB-CB 4.17Å; V89-H142 HydrophobicContact CG1-CB 3.6Å; V89-H142 WeakPolarHBondContact CG1-O 3.48Å; V89-H142 HydrophobicContact CG2-CB 3.5Å; G110-H142 WeakPolarHBondContact CA-CE1 3.36Å; G110-H142 WeakPolarHBondContact CA-NE2 3.4Å; G110-H142 PolarHBondContact N-NE2 2.91Å; S139-H142 VanDerWaalsContact CB-NE2 3.34Å; S139-H142 WeakPolarHBondContact CB-NE2 3.26Å; S139-H142 PolarHBondContact OG-NE2 2.96Å; H142-V151 HydrophobicContact CB-CG1 3.69Å; H142-S152 VanDerWaalsContact CA-O 3.28Å; H142-S152 WeakPolarHBondContact CA-O 3.43Å
143V98.9Very high98.3Very high11 Ų1114.1 Ų14.17%0.0678%0.076CC..EExtended strand (participates in β ladder)trans-123.4121.3-178.3-173.40000110.3T28 T80 V141 V151 S152 W222T28-V143 HydrophobicContact CG2-CG1 3.94Å; T28-V143 HydrophobicContact CG2-CG2 4.02Å; T80-V143 HydrophobicContact CG2-CG2 4.35Å; V141-V143 HydrophobicContact CG1-CG2 3.92Å; V141-V143 PolarHBondContact O-N 2.92Å; V143-V151 CarbonylContact O-C 3.5Å; V143-V151 WeakPolarHBondContact O-CA 3.3Å; V143-S152 PolarHBondContact N-O 2.94Å; V143-S152 PolarHBondContact O-N 3.4Å; V143-W222 PolarHBondContact O-NE1 3.07Å
144F98.8Very high98.3Very high3 Ų314 Ų141%0.0138%0.076CC..EExtended strand (participates in β ladder)trans-62.3141.9173.7-70.6-74.9000111.9H82 K87 V89 R150 V151 W222H82-F144 VanDerWaalsContact CA-CD2 3.48Å; H82-F144 HydrophobicContact CB-CD2 4Å; H82-F144 HydrophobicContact CB-CE2 3.83Å; H82-F144 HydrophobicContact CB-CG 4.42Å; H82-F144 HydrophobicContact CB-CZ 4.15Å; H82-F144 AromaticContact CD2-CD1 3.62Å; H82-F144 AromaticContact CD2-CE1 3.72Å; H82-F144 AromaticContact CD2-CG 3.98Å; K87-F144 HydrophobicContact CD-CZ 4.42Å; K87-F144 HydrophobicContact CG-CZ 4.39Å; V89-F144 HydrophobicContact CB-CE2 3.83Å; V89-F144 HydrophobicContact CB-CZ 3.82Å; V89-F144 HydrophobicContact CG1-CD2 3.9Å; V89-F144 HydrophobicContact CG1-CE2 3.39Å; V89-F144 HydrophobicContact CG1-CZ 3.81Å; F144-R150 CarbonylContact C-O 3.51Å; F144-R150 VanDerWaalsContact CA-O 3.32Å; F144-R150 WeakPolarHBondContact CA-O 3.19Å; F144-V151 HydrophobicContact CD1-CG2 3.48Å; F144-V151 VanDerWaalsContact CD1-CG2 3.48Å; F144-V151 HydrophobicContact CE1-CG2 3.51Å; F144-V151 HydrophobicContact CG-CG2 4.29Å; F144-V151 HydrophobicContact CZ-CG2 4.37Å; F144-W222 PolarHBondContact O-NE1 3.48Å
145S98.7Very high98.3Very high0 Ų013.7 Ų13.70%07%0.072CC..  trans-59.7157.7164.852.50000110.6D147 G148 E149 R150S145-D147 WeakPolarHBondContact CB-OD1 3.43Å; S145-D147 PolarHBondContact O-N 2.85Å; S145-D147 VanDerWaalsContact O-N 3.16Å; S145-D147 PolarHBondContact OG-OD1 3.18Å; S145-G148 WeakPolarHBondContact O-CA 3.32Å; S145-G148 PolarHBondContact O-N 3.24Å; S145-E149 PolarHBondContact OG-N 3.21Å; S145-R150 PolarHBondContact N-O 2.83Å; S145-R150 PolarHBondContact OG-N 2.9Å; S145-R150 PolarHBondContact OG-O 3.45Å
146P98.2Very high98.3Very high72 Ų7213.9 Ų13.947%0.4687%0.074SC..THydrogen-bonded Turntrans-53.7-34178.1-27.933.6000114.6P83 G148 W222 G224 N225P83-P146 WeakPolarHBondContact CG-O 3.46Å; P146-G148 VanDerWaalsContact C-N 3.34Å; P146-W222 HydrophobicContact CG-CB 4.49Å; P146-G224 VanDerWaalsContact CD-O 3.32Å; P146-G224 WeakPolarHBondContact CD-O 3.38Å; P146-N225 WeakPolarHBondContact CB-OD1 3.41Å; P146-N225 WeakPolarHBondContact CD-OD1 3.48Å
147D97.7Very high98.4Very high31 Ų3113.8 Ų13.817%0.1667%0.073CC..THydrogen-bonded Turntrans-79.1-14.317460.815.9000114.7K84 S145 E149 N225K84-D147 WeakPolarHBondContact CE-O 3.21Å; K84-D147 PolarHBondContact NZ-O 3.04Å; S145-D147 WeakPolarHBondContact CB-OD1 3.43Å; S145-D147 PolarHBondContact O-N 2.85Å; S145-D147 VanDerWaalsContact O-N 3.16Å; S145-D147 PolarHBondContact OG-OD1 3.18Å; D147-E149 HydrophobicContact CB-CG 4.39Å; D147-E149 PolarHBondContact OD1-N 3.38Å; D147-N225 VanDerWaalsContact CG-OD1 3.24Å; D147-N225 PolarHBondContact N-OD1 2.9Å; D147-N225 WeakPolarHBondContact OD2-CB 3.47Å; D147-N225 PolarHBondContact OD2-ND2 3.4Å; D147-N225 PolarHBondContact OD2-OD1 3.37Å
148G98.3Very high98.4Very high4 Ų414.9 Ų14.94%0.0418%0.078CC..SBendtrans83.14-179.400000115.6H82 S145 P146H82-G148 PolarHBondContact CD2-O 2.89Å; H82-G148 VanDerWaalsContact NE2-CA 3.34Å; H82-G148 WeakPolarHBondContact NE2-CA 3.4Å; H82-G148 PolarHBondContact NE2-O 2.89Å; S145-G148 WeakPolarHBondContact O-CA 3.32Å; S145-G148 PolarHBondContact O-N 3.24Å; P146-G148 VanDerWaalsContact C-N 3.34Å
149E98Very high98.4Very high115 Ų11515.7 Ų15.754%0.5378%0.083SC..SBendtrans-84.3-25.1-172.9-62.2-164.8165.400114.1S145 D147 P177S145-E149 PolarHBondContact OG-N 3.21Å; D147-E149 HydrophobicContact CB-CG 4.39Å; D147-E149 PolarHBondContact OD1-N 3.38Å; E149-P177 WeakPolarHBondContact O-CD 3.29Å
150R98.7Very high98.4Very high19 Ų1915.8 Ų15.87%0.0728%0.084CC..  trans-125.8162.9-177.2-58.3176.7-170.9-78.82110.5F144 S145 V174 A175 W222 W257F144-R150 CarbonylContact C-O 3.51Å; F144-R150 VanDerWaalsContact CA-O 3.32Å; F144-R150 WeakPolarHBondContact CA-O 3.19Å; S145-R150 PolarHBondContact N-O 2.83Å; S145-R150 PolarHBondContact OG-N 2.9Å; S145-R150 PolarHBondContact OG-O 3.45Å; R150-V174 HydrophobicContact CB-CG1 4.08Å; R150-A175 WeakPolarHBondContact CA-O 3.23Å; R150-W222 HydrophobicContact CB-CH2 3.64Å; R150-W222 HydrophobicContact CB-CZ2 4.01Å; R150-W257 VanDerWaalsContact CZ-CZ2 3.49Å
151V98.9Very high98.5Very high1 Ų117.6 Ų17.61%0.0069%0.092CC..EExtended strand (participates in β ladder)trans-133.1122.8176.4-178.10000109.5V89 L121 H142 V143 F144 V174 A175V89-V151 HydrophobicContact CG1-CG1 4.46Å; L121-V151 HydrophobicContact CD1-CB 4.32Å; L121-V151 HydrophobicContact CD1-CG2 4.04Å; L121-V151 HydrophobicContact CD2-CB 4.15Å; L121-V151 HydrophobicContact CD2-CG1 3.88Å; H142-V151 HydrophobicContact CB-CG1 3.69Å; V143-V151 CarbonylContact O-C 3.5Å; V143-V151 WeakPolarHBondContact O-CA 3.3Å; F144-V151 HydrophobicContact CD1-CG2 3.48Å; F144-V151 VanDerWaalsContact CD1-CG2 3.48Å; F144-V151 HydrophobicContact CE1-CG2 3.51Å; F144-V151 HydrophobicContact CG-CG2 4.29Å; F144-V151 HydrophobicContact CZ-CG2 4.37Å; V151-V174 CarbonylContact O-C 3.48Å; V151-V174 WeakPolarHBondContact O-CA 3.38Å; V151-A175 HydrophobicContact CB-CB 4.19Å; V151-A175 PolarHBondContact N-O 3.35Å; V151-A175 PolarHBondContact O-N 2.8Å
152S98.9Very high98.5Very high1 Ų123.7 Ų23.71%0.00712%0.12CC..EExtended strand (participates in β ladder)trans-83.7156.3171.273.80000109.9H142 V143 G173 E220H142-S152 VanDerWaalsContact CA-O 3.28Å; H142-S152 WeakPolarHBondContact CA-O 3.43Å; V143-S152 PolarHBondContact N-O 2.94Å; V143-S152 PolarHBondContact O-N 3.4Å; S152-G173 WeakPolarHBondContact CA-O 3.26Å; S152-E220 PolarHBondContact OG-OE1 2.83Å
153F98.9Very high98.5Very high0 Ų028 Ų280%014%0.143CC..EExtended strand (participates in β ladder)trans-157.7158.7170.652.1-96.1000110.9L135 H140 V172 G173 A175 C197 E220L135-F153 HydrophobicContact CD1-CE2 3.88Å; L135-F153 HydrophobicContact CD1-CZ 3.9Å; L135-F153 HydrophobicContact CD2-CE2 4.36Å; L135-F153 HydrophobicContact CD2-CZ 4.22Å; H140-F153 WeakPolarHBondContact O-CA 3.42Å; F153-V172 CarbonylContact O-C 3.6Å; F153-V172 WeakPolarHBondContact O-CA 3.36Å; F153-G173 PolarHBondContact N-O 3.3Å; F153-G173 PolarHBondContact O-N 2.87Å; F153-A175 HydrophobicContact CE1-CB 4.11Å; F153-C197 HydrophobicContact CZ-CB 4.2Å; F153-E220 WeakPolarHBondContact CA-OE1 3.2Å; F153-E220 PolarHBondContact N-OE1 3.1Å
154T98.7Very high98.4Very high0 Ų031.3 Ų31.30%016%0.16CC..EExtended strand (participates in β ladder)trans-86.615416050.50000111S139 H140 R170 N171 V172 E220S139-T154 CarbonylContact C-O 3.55Å; S139-T154 WeakPolarHBondContact CA-O 3.42Å; H140-T154 PolarHBondContact N-O 3.16Å; H140-T154 PolarHBondContact ND1-OG1 3.21Å; H140-T154 PolarHBondContact O-N 2.86Å; H140-T154 PolarHBondContact O-OG1 3.47Å; H140-T154 VanDerWaalsContact O-OG1 3.07Å; T154-R170 PolarHBondContact OG1-NH1 2.74Å; T154-R170 VanDerWaalsContact OG1-NH1 3.14Å; T154-N171 CarbonylContact C-O 3.55Å; T154-N171 VanDerWaalsContact CA-O 3.26Å; T154-N171 WeakPolarHBondContact CA-O 3.46Å; T154-V172 HydrophobicContact CG2-CG2 4.47Å; T154-E220 WeakPolarHBondContact CG2-OE2 3.46Å
155Y98.8Very high98.2Very high0 Ų034.9 Ų34.90%019%0.186CC..EExtended strand (participates in β ladder)trans-135.7141.8-168.8176.7-104.7000112.5L135 R136 G137 G138 D157 R170 N171 L199 P273L135-Y155 HydrophobicContact CB-CE2 3.99Å; L135-Y155 HydrophobicContact CD1-CD2 4.07Å; L135-Y155 HydrophobicContact CD1-CE2 4.13Å; L135-Y155 HydrophobicContact CD2-CD2 4.37Å; L135-Y155 HydrophobicContact CD2-CE2 4.2Å; L135-Y155 HydrophobicContact CG-CE2 4.33Å; R136-Y155 VanDerWaalsContact CG-OH 3.32Å; R136-Y155 WeakPolarHBondContact CG-OH 3.39Å; R136-Y155 PolarHBondContact N-OH 2.72Å; G137-Y155 PolarHBondContact N-OH 3.03Å; G138-Y155 WeakPolarHBondContact O-CA 3.41Å; G138-Y155 WeakPolarHBondContact O-CD2 3.5Å; Y155-D157 HydrophobicContact CE1-CB 3.62Å; Y155-D157 WeakPolarHBondContact CE1-OD2 3.28Å; Y155-D157 PolarHBondContact OH-OD2 3.2Å; Y155-R170 VanDerWaalsContact O-CA 3.26Å; Y155-R170 WeakPolarHBondContact O-CA 3.5Å; Y155-R170 WeakPolarHBondContact O-CG 3.35Å; Y155-N171 PolarHBondContact N-O 3.18Å; Y155-N171 PolarHBondContact O-N 2.84Å; Y155-L199 HydrophobicContact CD1-CD1 3.73Å; Y155-L199 HydrophobicContact CD1-CD2 3.55Å; Y155-L199 HydrophobicContact CD1-CG 4.24Å; Y155-L199 HydrophobicContact CD2-CD2 4.35Å; Y155-L199 HydrophobicContact CE1-CD1 3.96Å; Y155-L199 HydrophobicContact CE1-CD2 4.25Å; Y155-L199 HydrophobicContact CG-CD2 3.59Å; Y155-P273 HydrophobicContact CE1-CG 4.5Å
156N98.7Very high98.2Very high9 Ų937.6 Ų37.65%0.04821%0.208CC..EExtended strand (participates in β ladder)trans-130.7148.8166.4-83.3104.7000109.2F105 H106 R108 G137 G138 D168 R170F105-N156 HydrophobicContact CB-CB 3.99Å; H106-N156 HydrophobicContact CB-CB 4.18Å; R108-N156 PolarHBondContact NH2-OD1 3.35Å; G137-N156 CarbonylContact C-O 3.51Å; G137-N156 VanDerWaalsContact CA-O 3.3Å; G137-N156 WeakPolarHBondContact CA-O 3.18Å; G138-N156 PolarHBondContact N-O 3.35Å; G138-N156 PolarHBondContact O-N 3.32Å; N156-D168 WeakPolarHBondContact CA-OD1 3.14Å; N156-D168 WeakPolarHBondContact CB-OD1 3.42Å; N156-D168 PolarHBondContact ND2-OD1 2.61Å; N156-R170 PolarHBondContact OD1-NE 2.86Å; N156-R170 PolarHBondContact OD1-NH2 2.8Å
157D98.7Very high98.2Very high0 Ų036.6 Ų36.60%020%0.198CC..EExtended strand (participates in β ladder)trans-113.7120.8-162.8-166.6-74.2000112.2R136 Y155 V159 M160 H161 D168 L272 P273R136-D157 VanDerWaalsContact CG-OD2 3.3Å; R136-D157 WeakPolarHBondContact CG-OD2 3.37Å; R136-D157 IonicContact CZ-OD1 3.23Å; R136-D157 IonicContact CZ-OD2 3.33Å; R136-D157 VanDerWaalsContact CZ-OD2 3.31Å; R136-D157 IonicContact NE-OD1 3.1Å; R136-D157 PolarHBondContact NE-OD1 3Å; R136-D157 IonicContact NE-OD2 2.79Å; R136-D157 PolarHBondContact NE-OD2 3.44Å; R136-D157 IonicContact NH2-OD1 2.68Å; R136-D157 PolarHBondContact NH2-OD1 2.85Å; R136-D157 IonicContact NH2-OD2 3.81Å; R136-D157 PolarHBondContact NH2-OD2 2.84Å; Y155-D157 HydrophobicContact CE1-CB 3.62Å; Y155-D157 WeakPolarHBondContact CE1-OD2 3.28Å; Y155-D157 PolarHBondContact OH-OD2 3.2Å; D157-V159 WeakPolarHBondContact OD1-CA 3.15Å; D157-V159 WeakPolarHBondContact OD1-CB 3.49Å; D157-V159 PolarHBondContact OD1-N 3.23Å; D157-M160 HydrophobicContact CB-CB 4.05Å; D157-M160 HydrophobicContact CB-CG 4.01Å; D157-M160 WeakPolarHBondContact OD1-CG 3.38Å; D157-M160 PolarHBondContact OD1-N 2.77Å; D157-H161 VanDerWaalsContact O-CB 3.24Å; D157-H161 WeakPolarHBondContact O-CB 3.41Å; D157-H161 PolarHBondContact O-N 2.93Å; D157-D168 PolarHBondContact N-OD1 3.05Å; D157-L272 HydrophobicContact CB-CD2 3.62Å; D157-P273 WeakPolarHBondContact OD2-CD 3.35Å
158H98.5Very high98.2Very high23 Ų2336.1 Ų36.111%0.10620%0.196CC..Hα-helixtrans-69.4-40.6-177.917289.3000111.4W101 H106 H107 I126 R136 M160 H161 Q162W101-H158 AromaticContact CH2-CE1 3.98Å; W101-H158 AromaticContact CH2-ND1 3.87Å; W101-H158 AromaticContact CZ3-CE1 3.32Å; W101-H158 WeakPolarHBondContact CZ3-CE1 3.22Å; W101-H158 AromaticContact CZ3-ND1 3.65Å; W101-H158 AromaticContact CZ3-NE2 3.78Å; H106-H158 HydrophobicContact CB-CB 4.26Å; H106-H158 AromaticContact CD2-ND1 3.62Å; H107-H158 AromaticContact CD2-ND1 3.6Å; H107-H158 AromaticContact CE1-ND1 4Å; H107-H158 AromaticContact NE2-CE1 3.49Å; H107-H158 PolarHBondContact NE2-CE1 2.99Å; H107-H158 AromaticContact NE2-CG 3.98Å; H107-H158 AromaticContact NE2-ND1 2.87Å; H107-H158 PolarHBondContact NE2-ND1 3.27Å; I126-H158 HydrophobicContact CG2-CB 4.49Å; R136-H158 VanDerWaalsContact O-CB 3.28Å; R136-H158 WeakPolarHBondContact O-CB 3.49Å; R136-H158 PolarHBondContact O-N 2.88Å; H158-M160 PolarHBondContact O-N 3.4Å; H158-H161 PolarHBondContact O-N 2.97Å; H158-Q162 WeakPolarHBondContact O-CG 3.34Å; H158-Q162 PolarHBondContact O-N 3.03Å
159V98.5Very high98.2Very high17 Ų1737 Ų3710%0.10320%0.2CC..Hα-helixtrans-64.1-44.4-178.2179.80000110.4Y130 R136 D157 L163Y130-V159 HydrophobicContact CE1-CG2 4.07Å; Y130-V159 VanDerWaalsContact OH-CG1 3.32Å; Y130-V159 WeakPolarHBondContact OH-CG1 3.45Å; R136-V159 HydrophobicContact CB-CG2 4Å; R136-V159 HydrophobicContact CG-CG2 4.08Å; D157-V159 WeakPolarHBondContact OD1-CA 3.15Å; D157-V159 WeakPolarHBondContact OD1-CB 3.49Å; D157-V159 PolarHBondContact OD1-N 3.23Å; V159-L163 PolarHBondContact O-N 2.96Å; V159-L163 VanDerWaalsContact O-N 3.14Å
160M98.5Very high98.2Very high3 Ų332.4 Ų32.42%0.01518%0.177CC..Hα-helixtrans-67.8-38.9175.2-58.8-6182.200111.7D157 H158 Q162 L163 D164 L167 E269 L272D157-M160 HydrophobicContact CB-CB 4.05Å; D157-M160 HydrophobicContact CB-CG 4.01Å; D157-M160 WeakPolarHBondContact OD1-CG 3.38Å; D157-M160 PolarHBondContact OD1-N 2.77Å; H158-M160 PolarHBondContact O-N 3.4Å; M160-Q162 VanDerWaalsContact C-N 3.33Å; M160-Q162 PolarHBondContact O-N 3.48Å; M160-L163 HydrophobicContact CE-CD2 4.32Å; M160-L163 PolarHBondContact O-N 3.26Å; M160-L163 VanDerWaalsContact O-N 3.15Å; M160-D164 CarbonylContact O-C 3.51Å; M160-D164 PolarHBondContact O-N 3.41Å; M160-L167 HydrophobicContact CB-CB 4.02Å; M160-L167 WeakPolarHBondContact CB-O 3.37Å; M160-E269 WeakPolarHBondContact CE-O 3.41Å; M160-L272 HydrophobicContact CG-CD2 3.61Å; M160-L272 HydrophobicContact CG-CG 3.88Å; M160-L272 HydrophobicContact SD-CG 4.44Å
161H98.1Very high98.2Very high57 Ų5731.6 Ų31.626%0.26417%0.174SC..Hα-helixtrans-60.5-41.8177.6-167.791.6000112.6H106 D157 H158 L163 D168H106-H161 AromaticContact CE1-CD2 3.35Å; H106-H161 PolarHBondContact CE1-CD2 3.16Å; H106-H161 AromaticContact CE1-CE1 3.57Å; H106-H161 AromaticContact CE1-CG 3.42Å; H106-H161 VanDerWaalsContact CE1-CG 3.42Å; H106-H161 AromaticContact CE1-ND1 3.55Å; H106-H161 AromaticContact CE1-NE2 3.46Å; H106-H161 PolarHBondContact CE1-NE2 2.89Å; H106-H161 AromaticContact ND1-CD2 3.99Å; H106-H161 AromaticContact ND1-CE1 3.92Å; H106-H161 AromaticContact ND1-CG 3.58Å; H106-H161 AromaticContact ND1-ND1 3.53Å; H106-H161 AromaticContact NE2-CD2 3.67Å; H106-H161 AromaticContact NE2-CG 3.91Å; D157-H161 VanDerWaalsContact O-CB 3.24Å; D157-H161 WeakPolarHBondContact O-CB 3.41Å; D157-H161 PolarHBondContact O-N 2.93Å; H158-H161 PolarHBondContact O-N 2.97Å; H161-L163 VanDerWaalsContact C-N 3.33Å; H161-D168 HydrophobicContact CB-CB 3.95Å; H161-D168 IonicContact CG-OD2 2.77Å; H161-D168 IonicContact ND1-OD2 3.38Å; H161-D168 PolarHBondContact ND1-OD2 2.88Å; H161-D168 VanDerWaalsContact ND1-OD2 3.14Å
162Q97.3Very high98.2Very high132 Ų13231.5 Ų31.562%0.61717%0.174SC*.Hα-helixtrans-67.5-33.1175.6-71.4-63.5-50.800112.7H158 M160H158-Q162 WeakPolarHBondContact O-CG 3.34Å; H158-Q162 PolarHBondContact O-N 3.03Å; M160-Q162 VanDerWaalsContact C-N 3.33Å; M160-Q162 PolarHBondContact O-N 3.48Å
163L97.8Very high98.2Very high89 Ų8931.5 Ų31.547%0.46617%0.174SC..Hα-helixtrans-71.4-53.9177.3-18060000111.2V159 M160 H161 L167 T270V159-L163 PolarHBondContact O-N 2.96Å; V159-L163 VanDerWaalsContact O-N 3.14Å; M160-L163 HydrophobicContact CE-CD2 4.32Å; M160-L163 PolarHBondContact O-N 3.26Å; M160-L163 VanDerWaalsContact O-N 3.15Å; H161-L163 VanDerWaalsContact C-N 3.33Å; L163-L167 HydrophobicContact CD2-CD1 3.64Å; L163-L167 HydrophobicContact CG-CD1 3.93Å; L163-T270 HydrophobicContact CD2-CG2 4.2Å
164D97.9Very high98.2Very high81 Ų8131.5 Ų31.543%0.43317%0.174SC..  trans-166.1125.9172.5-175.8-18.5000108.4M160 A166 L167M160-D164 CarbonylContact O-C 3.51Å; M160-D164 PolarHBondContact O-N 3.41Å; D164-A166 PolarHBondContact O-N 3.18Å; D164-A166 WeakPolarHBondContact OD1-CB 3.46Å; D164-A166 PolarHBondContact OD1-N 3.2Å; D164-L167 HydrophobicContact CB-CD1 4.07Å; D164-L167 HydrophobicContact CB-CG 4.09Å; D164-L167 WeakPolarHBondContact O-CA 3.35Å; D164-L167 WeakPolarHBondContact O-CB 3.44Å; D164-L167 PolarHBondContact O-N 3.4Å
165S95.4Very high98.2Very high79 Ų7931.5 Ų31.555%0.55217%0.174SC*.G310 helixtrans-51.1-26.8174.864.30000114.4L167 D168S165-L167 PolarHBondContact O-N 2.91Å; S165-D168 PolarHBondContact O-N 3.11Å
166A97Very high98.2Very high56 Ų5631.5 Ų31.546%0.46317%0.174SC..G310 helixtrans-68.2-15.4174.400000113.9D164 L169D164-A166 PolarHBondContact O-N 3.18Å; D164-A166 WeakPolarHBondContact OD1-CB 3.46Å; D164-A166 PolarHBondContact OD1-N 3.2Å; A166-L169 WeakPolarHBondContact O-CD2 3.49Å
167L98.2Very high98.2Very high51 Ų5133.9 Ų33.927%0.26719%0.19SC..G310 helixtrans-97.4-14.4177.1-58.1176.7000113M160 L163 D164 S165 L169 P205M160-L167 HydrophobicContact CB-CB 4.02Å; M160-L167 WeakPolarHBondContact CB-O 3.37Å; L163-L167 HydrophobicContact CD2-CD1 3.64Å; L163-L167 HydrophobicContact CG-CD1 3.93Å; D164-L167 HydrophobicContact CB-CD1 4.07Å; D164-L167 HydrophobicContact CB-CG 4.09Å; D164-L167 WeakPolarHBondContact O-CA 3.35Å; D164-L167 WeakPolarHBondContact O-CB 3.44Å; D164-L167 PolarHBondContact O-N 3.4Å; S165-L167 PolarHBondContact O-N 2.91Å; L167-L169 PolarHBondContact O-N 2.92Å; L167-P205 HydrophobicContact CD2-CB 4.46Å; L167-P205 HydrophobicContact CD2-CG 4.05Å
168D98.1Very high98.2Very high21 Ų2136 Ų3611%0.11220%0.199CC..  trans-75.869.3172.7179.714.3000110.9H106 N156 D157 H161 S165H106-D168 IonicContact ND1-OD2 2.84Å; N156-D168 WeakPolarHBondContact CA-OD1 3.14Å; N156-D168 WeakPolarHBondContact CB-OD1 3.42Å; N156-D168 PolarHBondContact ND2-OD1 2.61Å; D157-D168 PolarHBondContact N-OD1 3.05Å; H161-D168 HydrophobicContact CB-CB 3.95Å; H161-D168 IonicContact CG-OD2 2.77Å; H161-D168 IonicContact ND1-OD2 3.38Å; H161-D168 PolarHBondContact ND1-OD2 2.88Å; H161-D168 VanDerWaalsContact ND1-OD2 3.14Å; S165-D168 PolarHBondContact O-N 3.11Å
169L98.5Very high98Very high24 Ų2436.5 Ų36.513%0.12621%0.21CC..  trans-86.7126.7-178.4-56.9178.8000110.4A166 L167 N171 T203 P205 L272A166-L169 WeakPolarHBondContact O-CD2 3.49Å; L167-L169 PolarHBondContact O-N 2.92Å; L169-N171 PolarHBondContact O-N 2.68Å; L169-N171 PolarHBondContact O-ND2 3.31Å; L169-T203 WeakPolarHBondContact CB-OG1 3.48Å; L169-P205 HydrophobicContact CD1-CB 4.07Å; L169-P205 VanDerWaalsContact CD1-N 3.28Å; L169-L272 HydrophobicContact CB-CD1 4.18Å
170R98.7Very high97.9Very high18 Ų1839.9 Ų39.97%0.06823%0.233CC..  trans-62.2132.2179.3-175.2173.9-74.9-127.3-4.8111.4H140 T154 Y155 N156 R216 A217H140-R170 PolarHBondContact ND1-NH1 2.95Å; T154-R170 PolarHBondContact OG1-NH1 2.74Å; T154-R170 VanDerWaalsContact OG1-NH1 3.14Å; Y155-R170 VanDerWaalsContact O-CA 3.26Å; Y155-R170 WeakPolarHBondContact O-CA 3.5Å; Y155-R170 WeakPolarHBondContact O-CG 3.35Å; N156-R170 PolarHBondContact OD1-NE 2.86Å; N156-R170 PolarHBondContact OD1-NH2 2.8Å; R170-R216 HydrophobicContact CB-CG 3.92Å; R170-A217 CarbonylContact C-O 3.56Å; R170-A217 WeakPolarHBondContact CG-O 3.48Å; R170-A217 PolarHBondContact O-N 2.75Å
171N98.8Very high98Very high1 Ų140.1 Ų40.11%0.00523%0.234CC..EExtended strand (participates in β ladder)trans-124.8173.9176.2-85.7-86.1000111.9T154 Y155 L169 L199 S201 T203T154-N171 CarbonylContact C-O 3.55Å; T154-N171 VanDerWaalsContact CA-O 3.26Å; T154-N171 WeakPolarHBondContact CA-O 3.46Å; Y155-N171 PolarHBondContact N-O 3.18Å; Y155-N171 PolarHBondContact O-N 2.84Å; L169-N171 PolarHBondContact O-N 2.68Å; L169-N171 PolarHBondContact O-ND2 3.31Å; N171-L199 HydrophobicContact CB-CD1 3.9Å; N171-L199 HydrophobicContact CB-CD2 4.25Å; N171-S201 WeakPolarHBondContact CA-OG 3.33Å; N171-S201 WeakPolarHBondContact CB-OG 3.45Å; N171-S201 PolarHBondContact OD1-O 2.96Å; N171-S201 PolarHBondContact OD1-OG 3.12Å; N171-T203 PolarHBondContact ND2-OG1 3.07Å; N171-T203 WeakPolarHBondContact OD1-CG2 3.3Å
172V98.9Very high98Very high0 Ų043 Ų430%025%0.251CS..EExtended strand (participates in β ladder)trans-108.9138.5169.5177.70000108.6F153 T154 L199 V200 S201 A217 E220 L228 F230F153-V172 CarbonylContact O-C 3.6Å; F153-V172 WeakPolarHBondContact O-CA 3.36Å; T154-V172 HydrophobicContact CG2-CG2 4.47Å; V172-L199 WeakPolarHBondContact O-CA 3.5Å; V172-V200 HydrophobicContact CB-CG2 4.29Å; V172-V200 HydrophobicContact CG1-CG2 3.89Å; V172-V200 WeakPolarHBondContact O-CG2 3.1Å; V172-V200 PolarHBondContact O-N 2.87Å; V172-S201 PolarHBondContact N-OG 3.04Å; V172-S201 PolarHBondContact O-N 2.94Å; V172-A217 HydrophobicContact CG2-CB 4.02Å; V172-E220 HydrophobicContact CG1-CB 4.08Å; V172-E220 HydrophobicContact CG1-CG 3.99Å; V172-E220 HydrophobicContact CG2-CB 4.14Å; V172-L228 HydrophobicContact CG1-CD1 3.97Å; V172-F230 HydrophobicContact CG2-CB 4Å; V172-F230 HydrophobicContact CG2-CD1 4.46Å; V172-F230 HydrophobicContact CG2-CG 4.12Å
173G98.8Very high98Very high0 Ų037.4 Ų37.40%023%0.226CC..EExtended strand (participates in β ladder)trans-135.3170.2176.500000112.8S152 F153 V198S152-G173 WeakPolarHBondContact CA-O 3.26Å; F153-G173 PolarHBondContact N-O 3.3Å; F153-G173 PolarHBondContact O-N 2.87Å; G173-V198 CarbonylContact C-O 3.49Å; G173-V198 WeakPolarHBondContact CA-O 3.26Å
174V98.9Very high97.9Very high0 Ų041.1 Ų41.10%024%0.241CC..EExtended strand (participates in β ladder)trans-135134178.7179.70000110R150 V151 C197 V198 V200 W222 L228 L250 W257R150-V174 HydrophobicContact CB-CG1 4.08Å; V151-V174 CarbonylContact O-C 3.48Å; V151-V174 WeakPolarHBondContact O-CA 3.38Å; V174-C197 WeakPolarHBondContact O-CA 3.34Å; V174-V198 PolarHBondContact N-O 2.97Å; V174-V198 PolarHBondContact O-N 2.93Å; V174-V198 VanDerWaalsContact O-N 3.09Å; V174-V200 HydrophobicContact CB-CG1 4.31Å; V174-V200 HydrophobicContact CG2-CG1 3.91Å; V174-V200 HydrophobicContact CG2-CG2 4.23Å; V174-W222 HydrophobicContact CG1-CH2 4.1Å; V174-W222 HydrophobicContact CG2-CH2 4.4Å; V174-L228 HydrophobicContact CG2-CD1 3.37Å; V174-L250 HydrophobicContact CG2-CD1 4.23Å; V174-L250 HydrophobicContact CG2-CD2 4.15Å; V174-W257 HydrophobicContact CB-CH2 3.78Å; V174-W257 HydrophobicContact CB-CZ3 3.82Å; V174-W257 HydrophobicContact CG1-CH2 3.54Å; V174-W257 HydrophobicContact CG1-CZ2 4.49Å; V174-W257 HydrophobicContact CG1-CZ3 3.91Å; V174-W257 HydrophobicContact CG2-CH2 4.32Å
175A98.9Very high97.6Very high0 Ų043.5 Ų43.50%025%0.248CC..EExtended strand (participates in β ladder)trans-92.411516600000108.8L121 R150 V151 F153 H195 C197L121-A175 HydrophobicContact CD1-CB 3.86Å; L121-A175 HydrophobicContact CD2-CB 3.97Å; L121-A175 HydrophobicContact CG-CB 3.88Å; R150-A175 WeakPolarHBondContact CA-O 3.23Å; V151-A175 HydrophobicContact CB-CB 4.19Å; V151-A175 PolarHBondContact N-O 3.35Å; V151-A175 PolarHBondContact O-N 2.8Å; F153-A175 HydrophobicContact CE1-CB 4.11Å; A175-H195 HydrophobicContact CB-CB 3.78Å; A175-C197 VanDerWaalsContact CB-SG 3.56Å
176A98.7Very high97.7Very high0 Ų045.5 Ų45.50%025%0.248CC..EExtended strand (participates in β ladder)trans-100.7152.3178.500000111.1F178 H195 W196 W257A176-F178 HydrophobicContact CB-CD2 3.67Å; A176-F178 HydrophobicContact CB-CE2 3.95Å; A176-F178 PolarHBondContact O-N 3.04Å; A176-H195 WeakPolarHBondContact O-CB 3.16Å; A176-W196 PolarHBondContact N-O 3.33Å; A176-W196 PolarHBondContact O-N 2.77Å; A176-W257 HydrophobicContact CB-CD2 3.87Å; A176-W257 HydrophobicContact CB-CE3 3.92Å; A176-W257 HydrophobicContact CB-CG 4.3Å; A176-W257 HydrophobicContact CB-CZ3 4.3Å
177P97.9Very high97.7Very high60 Ų6045.9 Ų45.939%0.3924%0.24SC..SBendtrans-78.833.5-172.534.8-37.9000113.7E149E149-P177 WeakPolarHBondContact O-CD 3.29Å
178F98Very high97.5Very high45 Ų4548 Ų4820%0.19726%0.257CS..SBendtrans-109.230.1-176.5-51.4-58.8000113.3A176 W196 E254 W257 K258A176-F178 HydrophobicContact CB-CD2 3.67Å; A176-F178 HydrophobicContact CB-CE2 3.95Å; A176-F178 PolarHBondContact O-N 3.04Å; F178-W196 HydrophobicContact CB-CB 4.12Å; F178-E254 HydrophobicContact CB-CG 4Å; F178-E254 HydrophobicContact CD1-CB 3.79Å; F178-E254 HydrophobicContact CD1-CG 3.83Å; F178-E254 HydrophobicContact CD2-CB 4.29Å; F178-E254 HydrophobicContact CD2-CG 4.28Å; F178-E254 HydrophobicContact CE1-CB 3.84Å; F178-E254 HydrophobicContact CE1-CG 4.4Å; F178-E254 HydrophobicContact CE2-CB 4.35Å; F178-E254 HydrophobicContact CG-CB 4.03Å; F178-E254 HydrophobicContact CG-CG 3.77Å; F178-E254 HydrophobicContact CZ-CB 4.13Å; F178-W257 HydrophobicContact CD2-CB 4.11Å; F178-W257 HydrophobicContact CD2-CG 4.05Å; F178-W257 HydrophobicContact CE2-CB 4.27Å; F178-W257 AromaticContact CE2-CD1 3.33Å; F178-W257 AromaticContact CE2-CG 3.81Å; F178-W257 HydrophobicContact CE2-CG 3.81Å; F178-W257 AromaticContact CE2-NE1 3.93Å; F178-K258 PolarHBondContact O-NZ 3.46Å
179G94.5Very high97.5Very high32 Ų3249 Ų4933%0.3326%0.259SS..  trans-89.9-164.3173.200000113.1S194G179-S194 WeakPolarHBondContact CA-O 3.27Å
180P98Very high97.4Very high89 Ų8947.9 Ų47.958%0.57825%0.253SS*.  cis-69.5152.9-2.530.7-35.7000112.1G193P180-G193 WeakPolarHBondContact CA-O 3.49Å
181V98.6Very high97.4Very high8 Ų848.6 Ų48.65%0.04826%0.256CS..BIsolated β-bridgetrans-100113.8168.5177.60000107.8A123 T131 A134 S192 G193 W196A123-V181 HydrophobicContact CB-CB 4Å; A123-V181 HydrophobicContact CB-CG1 3.91Å; T131-V181 HydrophobicContact CG2-CG1 3.8Å; A134-V181 HydrophobicContact CB-CG1 4.06Å; V181-S192 WeakPolarHBondContact O-CA 3.27Å; V181-S192 VanDerWaalsContact O-CB 3.28Å; V181-S192 WeakPolarHBondContact O-CB 3.44Å; V181-G193 PolarHBondContact N-O 3.3Å; V181-G193 PolarHBondContact O-N 2.89Å; V181-G193 VanDerWaalsContact O-N 3.07Å; V181-W196 HydrophobicContact CG2-CB 4.42Å; V181-W196 HydrophobicContact CG2-CE3 3.85Å
182N98.3Very high97.4Very high117 Ų11750.7 Ų50.763%0.62627%0.271SS*.  trans-97.2116.3-177.6-65.8-56.5000110.3S192N182-S192 WeakPolarHBondContact CA-OG 3.33Å
183V97.9Very high97.4Very high14 Ų1451 Ų519%0.08527%0.274CS..  trans-96.9128.1175.41770000108.7A123 D125 A134 K185 E190 S192A123-V183 HydrophobicContact CB-CG2 3.93Å; D125-V183 HydrophobicContact CB-CG1 3.81Å; D125-V183 HydrophobicContact CB-CG2 3.94Å; A134-V183 HydrophobicContact CB-CG2 3.99Å; V183-K185 PolarHBondContact O-N 3.07Å; V183-E190 HydrophobicContact CG1-CB 4.16Å; V183-S192 PolarHBondContact N-OG 2.99Å; V183-S192 VanDerWaalsContact N-OG 3.12Å
184Q94.9Very high97.4Very high167 Ų16752.9 Ų52.978%0.7829%0.287SS*.  trans-75.6105.6169.1-69.9-171.7-7.600108.3Q186Q184-Q186 PolarHBondContact O-N 3.14Å
185K93.2Very high97.4Very high132 Ų13254.2 Ų54.257%0.57429%0.293SS*.  trans-63.4107.4-173.7-169.9166.1-174.4153.30111.5V183 H187 P188 E190V183-K185 PolarHBondContact O-N 3.07Å; K185-H187 VanDerWaalsContact CE-O 3.29Å; K185-H187 WeakPolarHBondContact CE-O 3.5Å; K185-H187 VanDerWaalsContact CG-O 3.25Å; K185-H187 WeakPolarHBondContact CG-O 3.23Å; K185-P188 WeakPolarHBondContact CE-O 3.22Å; K185-P188 PolarHBondContact NZ-O 2.97Å; K185-E190 WeakPolarHBondContact CD-O 3.44Å; K185-E190 VanDerWaalsContact CE-O 3.25Å; K185-E190 WeakPolarHBondContact CE-O 3.26Å; K185-E190 HydrophobicContact CG-CB 4.24Å; K185-E190 PolarHBondContact NZ-O 3.25Å
186Q97.1Very high97.3Very high121 Ų12155.3 Ų55.357%0.56530%0.298SS*.  trans-106.4-26.9174.7-68.7172.285.600111T127 Q184 E190T127-Q186 HydrophobicContact CG2-CB 4.05Å; Q184-Q186 PolarHBondContact O-N 3.14Å; Q186-E190 PolarHBondContact N-OE2 3.2Å
187H96Very high97.4Very high64 Ų6455.5 Ų55.530%0.29630%0.299SS..SBendtrans-113.6141.2173.7-173.2-91.5000111I126 K185 R189 E190I126-H187 HydrophobicContact CD1-CB 4.41Å; I126-H187 HydrophobicContact CG1-CB 4.22Å; K185-H187 VanDerWaalsContact CE-O 3.29Å; K185-H187 WeakPolarHBondContact CE-O 3.5Å; K185-H187 VanDerWaalsContact CG-O 3.25Å; K185-H187 WeakPolarHBondContact CG-O 3.23Å; H187-R189 VanDerWaalsContact CE1-CG 3.41Å; H187-R189 WeakPolarHBondContact CE1-CG 3.32Å; H187-R189 WeakPolarHBondContact ND1-CB 3.39Å; H187-R189 PolarHBondContact ND1-N 2.62Å; H187-R189 VanDerWaalsContact ND1-N 3.16Å; H187-R189 PolarHBondContact O-N 3.33Å; H187-E190 HydrophobicContact CB-CG 3.92Å; H187-E190 PolarHBondContact N-OE2 3.38Å; H187-E190 WeakPolarHBondContact O-CB 3.36Å; H187-E190 PolarHBondContact O-N 3.25Å
188P95.5Very high97.4Very high96 Ų9652.7 Ų52.762%0.62328%0.28SS*.THydrogen-bonded Turntrans-59.2-20.2-177.422.1-35.1000114.6K185K185-P188 WeakPolarHBondContact CE-O 3.22Å; K185-P188 PolarHBondContact NZ-O 2.97Å
189R96.5Very high97.4Very high40 Ų4050.6 Ų50.615%0.15127%0.271CS..THydrogen-bonded Turntrans-91.9-6179.6-54.2-67.1-175.1177.70.2114.4E95 N96 D98 W101 H187 Y191E95-R189 PolarHBondContact O-NH1 3.38Å; N96-R189 PolarHBondContact O-NH1 2.93Å; N96-R189 PolarHBondContact O-NH2 3.21Å; D98-R189 IonicContact OD2-CZ 3.19Å; D98-R189 IonicContact OD2-NH2 3.94Å; D98-R189 PolarHBondContact OD2-NH2 2.83Å; W101-R189 HydrophobicContact CD2-CB 4.12Å; W101-R189 HydrophobicContact CD2-CG 3.52Å; W101-R189 HydrophobicContact CE3-CB 4.3Å; W101-R189 HydrophobicContact CE3-CG 3.77Å; W101-R189 HydrophobicContact CG-CG 3.91Å; W101-R189 VanDerWaalsContact CG-NE 3.32Å; W101-R189 HydrophobicContact CH2-CB 3.84Å; W101-R189 HydrophobicContact CH2-CG 4.24Å; W101-R189 HydrophobicContact CZ2-CB 3.64Å; W101-R189 HydrophobicContact CZ2-CG 4.03Å; W101-R189 HydrophobicContact CZ3-CB 4.15Å; W101-R189 HydrophobicContact CZ3-CG 4.11Å; H187-R189 VanDerWaalsContact CE1-CG 3.41Å; H187-R189 WeakPolarHBondContact CE1-CG 3.32Å; H187-R189 WeakPolarHBondContact ND1-CB 3.39Å; H187-R189 PolarHBondContact ND1-N 2.62Å; H187-R189 VanDerWaalsContact ND1-N 3.16Å; H187-R189 PolarHBondContact O-N 3.33Å; R189-Y191 VanDerWaalsContact O-CD1 3.23Å; R189-Y191 WeakPolarHBondContact O-CD1 3.29Å
190E98Very high97.6Very high1 Ų149.1 Ų49.11%0.00526%0.256CS..  trans-77.8151.5176.3-69.5166.7172.800112.1M124 I126 T127 V183 K185 Q186 H187M124-E190 WeakPolarHBondContact O-CA 3.24Å; M124-E190 WeakPolarHBondContact O-CB 3.49Å; I126-E190 HydrophobicContact CG1-CG 4.02Å; I126-E190 PolarHBondContact N-OE1 2.96Å; I126-E190 VanDerWaalsContact N-OE1 3.08Å; T127-E190 VanDerWaalsContact CB-OE1 3.25Å; T127-E190 WeakPolarHBondContact CB-OE1 3.29Å; T127-E190 PolarHBondContact N-OE1 2.86Å; T127-E190 PolarHBondContact OG1-OE1 3.32Å; V183-E190 HydrophobicContact CG1-CB 4.16Å; K185-E190 WeakPolarHBondContact CD-O 3.44Å; K185-E190 VanDerWaalsContact CE-O 3.25Å; K185-E190 WeakPolarHBondContact CE-O 3.26Å; K185-E190 HydrophobicContact CG-CB 4.24Å; K185-E190 PolarHBondContact NZ-O 3.25Å; Q186-E190 PolarHBondContact N-OE2 3.2Å; H187-E190 HydrophobicContact CB-CG 3.92Å; H187-E190 PolarHBondContact N-OE2 3.38Å; H187-E190 WeakPolarHBondContact O-CB 3.36Å; H187-E190 PolarHBondContact O-N 3.25Å
191Y98.1Very high97.7Very high33 Ų3344.9 Ų44.913%0.12923%0.228CC..BIsolated β-bridgetrans-158.5152.4-179.451.7-95.3000112.1R109 N120 D122 A123 M124 R189R109-Y191 HydrophobicContact CB-CE2 4.18Å; R109-Y191 WeakPolarHBondContact CB-OH 3.33Å; N120-Y191 HydrophobicContact CB-CD2 4.32Å; N120-Y191 VanDerWaalsContact ND2-CD2 3.3Å; N120-Y191 WeakPolarHBondContact ND2-CD2 3.41Å; D122-Y191 WeakPolarHBondContact O-CE2 3.24Å; A123-Y191 CarbonylContact C-O 3.57Å; A123-Y191 WeakPolarHBondContact CA-O 3.32Å; M124-Y191 HydrophobicContact CB-CD1 3.96Å; M124-Y191 HydrophobicContact CB-CD2 4.16Å; M124-Y191 HydrophobicContact CB-CE1 3.44Å; M124-Y191 VanDerWaalsContact CB-CE1 3.44Å; M124-Y191 HydrophobicContact CB-CE2 3.68Å; M124-Y191 HydrophobicContact CB-CG 4.28Å; M124-Y191 WeakPolarHBondContact CB-OH 3.45Å; M124-Y191 HydrophobicContact CE-CE1 4.42Å; M124-Y191 WeakPolarHBondContact CE-OH 3.29Å; M124-Y191 HydrophobicContact CG-CE1 4.14Å; M124-Y191 PolarHBondContact N-O 2.86Å; M124-Y191 PolarHBondContact O-N 2.83Å; M124-Y191 VanDerWaalsContact O-N 3.16Å; M124-Y191 HydrophobicContact SD-CE1 3.71Å; R189-Y191 VanDerWaalsContact O-CD1 3.23Å; R189-Y191 WeakPolarHBondContact O-CD1 3.29Å
192S98.5Very high97.7Very high46 Ų4651.8 Ų51.832%0.32226%0.258SS..  trans-78.3160.6170.8-57.80000112N120 V181 N182 V183N120-S192 PolarHBondContact ND2-O 2.88Å; V181-S192 WeakPolarHBondContact O-CA 3.27Å; V181-S192 VanDerWaalsContact O-CB 3.28Å; V181-S192 WeakPolarHBondContact O-CB 3.44Å; N182-S192 WeakPolarHBondContact CA-OG 3.33Å; V183-S192 PolarHBondContact N-OG 2.99Å; V183-S192 VanDerWaalsContact N-OG 3.12Å
193G98.6Very high97.7Very high5 Ų547.1 Ų47.15%0.05223%0.234CC..BIsolated β-bridgetrans-134.6155.8-177.800000112.3D122 P180 V181D122-G193 WeakPolarHBondContact O-CA 3.46Å; P180-G193 WeakPolarHBondContact CA-O 3.49Å; V181-G193 PolarHBondContact N-O 3.3Å; V181-G193 PolarHBondContact O-N 2.89Å; V181-G193 VanDerWaalsContact O-N 3.07Å
194S98.5Very high97.7Very high40 Ų4048.1 Ų48.128%0.2824%0.24SC..SBendtrans-78.6-20.5-179.453.40000113.6N120 L121 G179N120-S194 WeakPolarHBondContact O-CB 3.32Å; N120-S194 PolarHBondContact O-N 3.44Å; N120-S194 PolarHBondContact O-OG 3Å; L121-S194 PolarHBondContact O-N 3.26Å; L121-S194 VanDerWaalsContact O-N 3.12Å; G179-S194 WeakPolarHBondContact CA-O 3.27Å
195H98.7Very high97.8Very high28 Ų2843.2 Ų43.213%0.1322%0.222CC..SBendtrans-120.6154.3-173.6-67.563.2000112.2I112 L121 A175 A176I112-H195 VanDerWaalsContact CD1-CE1 3.45Å; I112-H195 WeakPolarHBondContact CD1-CE1 3.21Å; L121-H195 HydrophobicContact CD1-CB 4.26Å; L121-H195 PolarHBondContact O-N 2.85Å; A175-H195 HydrophobicContact CB-CB 3.78Å; A176-H195 WeakPolarHBondContact O-CB 3.16Å
196W98.8Very high98.1Very high24 Ų2442.2 Ų42.29%0.09123%0.227CC..EExtended strand (participates in β ladder)trans-81.6114169.2178.5-88000109.3P132 A176 F178 V181 V198 W257 K258 L265P132-W196 HydrophobicContact CB-CH2 3.5Å; P132-W196 VanDerWaalsContact CB-CH2 3.5Å; P132-W196 HydrophobicContact CB-CZ2 4.19Å; P132-W196 HydrophobicContact CB-CZ3 4.27Å; P132-W196 WeakPolarHBondContact O-CH2 3.38Å; P132-W196 WeakPolarHBondContact O-CZ3 3.48Å; A176-W196 PolarHBondContact N-O 3.33Å; A176-W196 PolarHBondContact O-N 2.77Å; F178-W196 HydrophobicContact CB-CB 4.12Å; V181-W196 HydrophobicContact CG2-CB 4.42Å; V181-W196 HydrophobicContact CG2-CE3 3.85Å; W196-V198 VanDerWaalsContact NE1-CG1 3.32Å; W196-W257 PolarHBondContact NE1-O 3.24Å; W196-K258 HydrophobicContact CD2-CG 4.1Å; W196-K258 HydrophobicContact CE3-CD 4.42Å; W196-K258 HydrophobicContact CE3-CG 4.38Å; W196-K258 HydrophobicContact CH2-CB 4.43Å; W196-K258 HydrophobicContact CH2-CD 4.32Å; W196-K258 HydrophobicContact CH2-CG 3.94Å; W196-K258 HydrophobicContact CZ2-CB 4.1Å; W196-K258 HydrophobicContact CZ2-CG 3.67Å; W196-K258 HydrophobicContact CZ3-CD 4.29Å; W196-K258 HydrophobicContact CZ3-CG 4.3Å; W196-L265 HydrophobicContact CZ2-CD1 3.92Å
197C98.9Very high98.1Very high3 Ų336.7 Ų36.72%0.0220%0.202CC..EExtended strand (participates in β ladder)trans-109.2132.5-175-62.20000111.3D122 G133 L135 F153 V174 A175D122-C197 HydrophobicContact CB-CB 4.44Å; G133-C197 CarbonylContact C-O 3.54Å; G133-C197 WeakPolarHBondContact CA-O 3.35Å; G133-C197 PolarHBondContact O-N 3.39Å; L135-C197 HydrophobicContact CD1-CB 4.37Å; L135-C197 HydrophobicContact CD2-CB 3.86Å; L135-C197 HydrophobicContact CG-CB 3.87Å; F153-C197 HydrophobicContact CZ-CB 4.2Å; V174-C197 WeakPolarHBondContact O-CA 3.34Å; A175-C197 VanDerWaalsContact CB-SG 3.56Å
198V98.8Very high98.2Very high1 Ų139.5 Ų39.51%0.00622%0.215CC..EExtended strand (participates in β ladder)trans-138.4152.9175.7-66.70000110.4G173 V174 W196 V200 W257 L265 P276G173-V198 CarbonylContact C-O 3.49Å; G173-V198 WeakPolarHBondContact CA-O 3.26Å; V174-V198 PolarHBondContact N-O 2.97Å; V174-V198 PolarHBondContact O-N 2.93Å; V174-V198 VanDerWaalsContact O-N 3.09Å; W196-V198 VanDerWaalsContact NE1-CG1 3.32Å; V198-V200 HydrophobicContact CG2-CG1 4.42Å; V198-W257 HydrophobicContact CG2-CE3 3.58Å; V198-W257 HydrophobicContact CG2-CZ3 3.56Å; V198-L265 HydrophobicContact CG1-CD1 4.45Å; V198-L265 HydrophobicContact CG1-CD2 4.28Å; V198-P276 HydrophobicContact CB-CG 4.2Å; V198-P276 HydrophobicContact CG1-CG 4.41Å; V198-P276 HydrophobicContact CG2-CG 3.77Å
199L98.8Very high98.4Very high1 Ų138.5 Ų38.51%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-75.1147.7164.7-58.1-172.2000109.6Y155 N171 V172 P273 P275 P276Y155-L199 HydrophobicContact CD1-CD1 3.73Å; Y155-L199 HydrophobicContact CD1-CD2 3.55Å; Y155-L199 HydrophobicContact CD1-CG 4.24Å; Y155-L199 HydrophobicContact CD2-CD2 4.35Å; Y155-L199 HydrophobicContact CE1-CD1 3.96Å; Y155-L199 HydrophobicContact CE1-CD2 4.25Å; Y155-L199 HydrophobicContact CG-CD2 3.59Å; N171-L199 HydrophobicContact CB-CD1 3.9Å; N171-L199 HydrophobicContact CB-CD2 4.25Å; V172-L199 WeakPolarHBondContact O-CA 3.5Å; L199-P273 HydrophobicContact CD1-CB 3.85Å; L199-P273 HydrophobicContact CD1-CG 3.99Å; L199-P273 HydrophobicContact CG-CB 4.03Å; L199-P273 HydrophobicContact CG-CG 4.44Å; L199-P275 VanDerWaalsContact O-CA 3.29Å; L199-P275 WeakPolarHBondContact O-CA 3.32Å; L199-P276 WeakPolarHBondContact O-CD 3.32Å
200V98.8Very high98.4Very high1 Ų138.9 Ų38.91%0.00623%0.225CC..  trans-121.4-13.1178.7-61.80000112.2V172 V174 V198 L228 V248 L250 V279V172-V200 HydrophobicContact CB-CG2 4.29Å; V172-V200 HydrophobicContact CG1-CG2 3.89Å; V172-V200 WeakPolarHBondContact O-CG2 3.1Å; V172-V200 PolarHBondContact O-N 2.87Å; V174-V200 HydrophobicContact CB-CG1 4.31Å; V174-V200 HydrophobicContact CG2-CG1 3.91Å; V174-V200 HydrophobicContact CG2-CG2 4.23Å; V198-V200 HydrophobicContact CG2-CG1 4.42Å; V200-L228 HydrophobicContact CG2-CD1 4.16Å; V200-V248 HydrophobicContact CB-CG2 4.18Å; V200-V248 HydrophobicContact CG2-CG2 3.95Å; V200-V248 WeakPolarHBondContact O-CG1 3.43Å; V200-L250 HydrophobicContact CB-CD2 4.15Å; V200-L250 HydrophobicContact CG1-CD2 3.7Å; V200-L250 HydrophobicContact CG2-CD2 4.49Å; V200-V279 HydrophobicContact CB-CG1 4.13Å
201S98.7Very high98.4Very high0 Ų040.3 Ų40.30%024%0.235CC..  trans-100.2162.5167.463.30000111.5N171 V172 A217 P275N171-S201 WeakPolarHBondContact CA-OG 3.33Å; N171-S201 WeakPolarHBondContact CB-OG 3.45Å; N171-S201 PolarHBondContact OD1-O 2.96Å; N171-S201 PolarHBondContact OD1-OG 3.12Å; V172-S201 PolarHBondContact N-OG 3.04Å; V172-S201 PolarHBondContact O-N 2.94Å; S201-A217 WeakPolarHBondContact OG-CB 3.17Å; S201-P275 WeakPolarHBondContact O-CG 3.4Å
202K98.5Very high98.5Very high154 Ų15442.7 Ų42.767%0.6725%0.25SS*.  trans-128.4132.1172.4-175.6-179.1178.9-1780109.2I214 P275 Q281K202-I214 WeakPolarHBondContact O-CG1 3.42Å; K202-P275 HydrophobicContact CB-CG 4.35Å; K202-Q281 PolarHBondContact O-OE1 3.47Å
203T98.7Very high98.5Very high19 Ų1943.9 Ų43.912%0.11725%0.251CS..  trans-120.8160.6176.655.40000111.9L169 N171 I214L169-T203 WeakPolarHBondContact CB-OG1 3.48Å; N171-T203 PolarHBondContact ND2-OG1 3.07Å; N171-T203 WeakPolarHBondContact OD1-CG2 3.3Å; T203-I214 CarbonylContact C-O 3.54Å; T203-I214 WeakPolarHBondContact CA-O 3.29Å; T203-I214 WeakPolarHBondContact CB-O 3.24Å; T203-I214 HydrophobicContact CG2-CD1 4.37Å; T203-I214 HydrophobicContact CG2-CG1 4.15Å
204T98.2Very high98.5Very high34 Ų3443.7 Ų43.721%0.20925%0.249CC..  trans-135.5141.2170.3172.70000109.6T206 P207 E213 I214 N215T204-T206 PolarHBondContact O-N 2.89Å; T204-T206 PolarHBondContact OG1-N 2.86Å; T204-P207 HydrophobicContact CG2-CB 4.26Å; T204-P207 HydrophobicContact CG2-CG 4.13Å; T204-P207 WeakPolarHBondContact O-CD 3.4Å; T204-E213 HydrophobicContact CG2-CB 3.81Å; T204-E213 HydrophobicContact CG2-CG 4.3Å; T204-I214 PolarHBondContact N-O 2.9Å; T204-N215 WeakPolarHBondContact O-CA 3.35Å; T204-N215 WeakPolarHBondContact O-CB 3.37Å
205P97.9Very high98.5Very high64 Ų6443.3 Ų43.342%0.41624%0.243SC..SBendtrans-68-18.8179.526.9-35000112.3L167 L169L167-P205 HydrophobicContact CD2-CB 4.46Å; L167-P205 HydrophobicContact CD2-CG 4.05Å; L169-P205 HydrophobicContact CD1-CB 4.07Å; L169-P205 VanDerWaalsContact CD1-N 3.28Å
206T97.6Very high98.5Very high111 Ų11146.5 Ų46.568%0.68125%0.254SS*.SBendtrans-128.469.9-177.249.60000111.1T204 Q208T204-T206 PolarHBondContact O-N 2.89Å; T204-T206 PolarHBondContact OG1-N 2.86Å; T206-Q208 PolarHBondContact O-N 3.39Å
207P98.5Very high98.5Very high6 Ų645.3 Ų45.34%0.03925%0.25CC..PPolyproline II helixtrans-58.2134.6177.7-20.332.5000110.6T204 P209 E213 N215 L235T204-P207 HydrophobicContact CG2-CB 4.26Å; T204-P207 HydrophobicContact CG2-CG 4.13Å; T204-P207 WeakPolarHBondContact O-CD 3.4Å; P207-P209 WeakPolarHBondContact O-CD 3.28Å; P207-E213 HydrophobicContact CB-CB 3.91Å; P207-N215 HydrophobicContact CG-CB 3.58Å; P207-L235 HydrophobicContact CB-CG 4.28Å; P207-L235 VanDerWaalsContact O-CD1 3.29Å; P207-L235 WeakPolarHBondContact O-CD1 3.47Å
208Q98.6Very high98.5Very high122 Ų12245.9 Ų45.957%0.5725%0.252SS*.PPolyproline II helixtrans-67.7126.6174.5-74.2-179.46600110.3T206 G210 S211 E213T206-Q208 PolarHBondContact O-N 3.39Å; Q208-G210 PolarHBondContact O-N 3.17Å; Q208-S211 VanDerWaalsContact O-CB 3.29Å; Q208-S211 WeakPolarHBondContact O-CB 3.47Å; Q208-S211 PolarHBondContact O-N 2.87Å; Q208-S211 VanDerWaalsContact O-N 3.09Å; Q208-S211 PolarHBondContact O-OG 3.12Å; Q208-E213 WeakPolarHBondContact CG-OE2 3.42Å; Q208-E213 PolarHBondContact N-OE2 3.45Å; Q208-E213 PolarHBondContact NE2-OE1 3.39Å
209P98.6Very high98.5Very high76 Ų7646.2 Ų46.249%0.49425%0.253SS..THydrogen-bonded Turntrans-52130.7174.4-30.137.6000113.1P207 S211 L235 S236P207-P209 WeakPolarHBondContact O-CD 3.28Å; P209-S211 VanDerWaalsContact C-N 3.26Å; P209-S211 PolarHBondContact O-N 2.93Å; P209-L235 HydrophobicContact CB-CB 4.49Å; P209-L235 HydrophobicContact CG-CD1 4.22Å; P209-S236 WeakPolarHBondContact CB-O 3.48Å
210G97.3Very high98.5Very high47 Ų4746.2 Ų46.249%0.48525%0.253SS..THydrogen-bonded Turntrans781.6-179.800000115.3Q208 L235 S236Q208-G210 PolarHBondContact O-N 3.17Å; G210-L235 PolarHBondContact N-O 2.96Å; G210-S236 PolarHBondContact N-O 3.41Å
211S98.4Very high98.5Very high31 Ų3146.4 Ų46.422%0.21726%0.255CS..SBendtrans-90.1-177.7174.277.70000112.5Q208 P209 E213 R283Q208-S211 VanDerWaalsContact O-CB 3.29Å; Q208-S211 WeakPolarHBondContact O-CB 3.47Å; Q208-S211 PolarHBondContact O-N 2.87Å; Q208-S211 VanDerWaalsContact O-N 3.09Å; Q208-S211 PolarHBondContact O-OG 3.12Å; P209-S211 VanDerWaalsContact C-N 3.26Å; P209-S211 PolarHBondContact O-N 2.93Å; S211-E213 WeakPolarHBondContact OG-CB 3.44Å; S211-E213 PolarHBondContact OG-N 3.16Å; S211-E213 VanDerWaalsContact OG-N 3.11Å; S211-R283 PolarHBondContact O-NH1 2.75Å
212D98.5Very high98.5Very high84 Ų8447.5 Ų47.545%0.44926%0.259SS..SBendtrans-95.17.1170.3-66.4-29.8000113.1F246 R283D212-F246 HydrophobicContact CB-CE1 4.41Å; D212-R283 WeakPolarHBondContact OD1-CD 3.35Å; D212-R283 IonicContact OD1-NH1 3.4Å; D212-R283 PolarHBondContact OD1-NH1 2.9Å
213E98.8Very high98.5Very high71 Ų7140.9 Ų40.933%0.33223%0.232SC..  trans-66.1142.4171.9-64.4-179.716500110.4T204 P207 Q208 S211T204-E213 HydrophobicContact CG2-CB 3.81Å; T204-E213 HydrophobicContact CG2-CG 4.3Å; P207-E213 HydrophobicContact CB-CB 3.91Å; Q208-E213 WeakPolarHBondContact CG-OE2 3.42Å; Q208-E213 PolarHBondContact N-OE2 3.45Å; Q208-E213 PolarHBondContact NE2-OE1 3.39Å; S211-E213 WeakPolarHBondContact OG-CB 3.44Å; S211-E213 PolarHBondContact OG-N 3.16Å; S211-E213 VanDerWaalsContact OG-N 3.11Å
214I98.8Very high98.4Very high1 Ų141.2 Ų41.21%0.00524%0.239CC..  trans-127.4147.5178.759.2173.4000110.4K202 T203 T204 A217 F230 D233 T234 F246 Q281K202-I214 WeakPolarHBondContact O-CG1 3.42Å; T203-I214 CarbonylContact C-O 3.54Å; T203-I214 WeakPolarHBondContact CA-O 3.29Å; T203-I214 WeakPolarHBondContact CB-O 3.24Å; T203-I214 HydrophobicContact CG2-CD1 4.37Å; T203-I214 HydrophobicContact CG2-CG1 4.15Å; T204-I214 PolarHBondContact N-O 2.9Å; I214-A217 HydrophobicContact CD1-CB 3.86Å; I214-F230 HydrophobicContact CD1-CE2 3.94Å; I214-D233 WeakPolarHBondContact CA-O 3.46Å; I214-D233 WeakPolarHBondContact CB-O 3.49Å; I214-T234 HydrophobicContact CG2-CG2 3.72Å; I214-F246 HydrophobicContact CG2-CD2 4.42Å; I214-F246 HydrophobicContact CG2-CE1 4.23Å; I214-F246 HydrophobicContact CG2-CE2 3.57Å; I214-F246 HydrophobicContact CG2-CZ 3.46Å; I214-F246 VanDerWaalsContact CG2-CZ 3.46Å; I214-Q281 VanDerWaalsContact CG1-NE2 3.32Å
215N98.4Very high98.4Very high32 Ų3241.5 Ų41.517%0.17124%0.239CC..SBendtrans-97-5.5171.460.522000113.5T204 P207 D233T204-N215 WeakPolarHBondContact O-CA 3.35Å; T204-N215 WeakPolarHBondContact O-CB 3.37Å; P207-N215 HydrophobicContact CG-CB 3.58Å; N215-D233 PolarHBondContact N-O 2.97Å; N215-D233 VanDerWaalsContact N-O 3.14Å; N215-D233 WeakPolarHBondContact OD1-CB 3.36Å
216R98.7Very high98.4Very high94 Ų9443.2 Ų43.236%0.35524%0.242SC..  trans-154.5133.4-178.1-162.8-172.7178.2167.10.4109.6R170 Y218 G232 D233R170-R216 HydrophobicContact CB-CG 3.92Å; R216-Y218 HydrophobicContact CB-CD1 4.2Å; R216-Y218 HydrophobicContact CB-CE1 4.42Å; R216-Y218 HydrophobicContact CG-CD1 3.68Å; R216-Y218 HydrophobicContact CG-CE1 4.22Å; R216-Y218 HydrophobicContact CG-CG 4.46Å; R216-G232 VanDerWaalsContact O-CA 3.26Å; R216-G232 WeakPolarHBondContact O-CA 3.3Å; R216-D233 HydrophobicContact CB-CB 3.99Å; R216-D233 PolarHBondContact O-N 3.14Å
217A98.9Very high98.4Very high0 Ų038.3 Ų38.30%021%0.213CC..EExtended strand (participates in β ladder)trans-118.5129.7166.900000109.3R170 V172 S201 I214 F230 I231R170-A217 CarbonylContact C-O 3.56Å; R170-A217 WeakPolarHBondContact CG-O 3.48Å; R170-A217 PolarHBondContact O-N 2.75Å; V172-A217 HydrophobicContact CG2-CB 4.02Å; S201-A217 WeakPolarHBondContact OG-CB 3.17Å; I214-A217 HydrophobicContact CD1-CB 3.86Å; A217-F230 HydrophobicContact CB-CD2 3.7Å; A217-F230 HydrophobicContact CB-CE2 3.7Å; A217-I231 CarbonylContact C-O 3.41Å; A217-I231 WeakPolarHBondContact CA-O 3.41Å
218Y98.7Very high98.5Very high15 Ų1538 Ų386%0.05921%0.211CC..EExtended strand (participates in β ladder)trans-159.5169-171.361.1-75.5000112.2R216 E220 I231 D233R216-Y218 HydrophobicContact CB-CD1 4.2Å; R216-Y218 HydrophobicContact CB-CE1 4.42Å; R216-Y218 HydrophobicContact CG-CD1 3.68Å; R216-Y218 HydrophobicContact CG-CE1 4.22Å; R216-Y218 HydrophobicContact CG-CG 4.46Å; Y218-E220 PolarHBondContact O-N 3.28Å; Y218-I231 HydrophobicContact CD1-CB 4.4Å; Y218-I231 WeakPolarHBondContact CD1-O 3.42Å; Y218-I231 HydrophobicContact CD2-CB 4.35Å; Y218-I231 HydrophobicContact CE1-CB 4.09Å; Y218-I231 HydrophobicContact CE1-CG2 3.83Å; Y218-I231 HydrophobicContact CE2-CB 4.01Å; Y218-I231 HydrophobicContact CE2-CD1 4.3Å; Y218-I231 HydrophobicContact CE2-CG2 4.01Å; Y218-I231 VanDerWaalsContact CZ-CG2 3.47Å; Y218-I231 PolarHBondContact N-O 3.24Å; Y218-I231 PolarHBondContact O-N 3.02Å; Y218-I231 WeakPolarHBondContact OH-CG2 3.35Å; Y218-D233 PolarHBondContact OH-OD1 2.81Å
219E98.4Very high98.5Very high8 Ų832.3 Ų32.34%0.03718%0.184CC..EExtended strand (participates in β ladder)trans58.251.9168.1-82.143.413600113.5I231 R300 H301 W302 V303E219-I231 HydrophobicContact CB-CD1 4.06Å; E219-I231 HydrophobicContact CB-CG1 4.35Å; E219-R300 VanDerWaalsContact CD-NH2 3.31Å; E219-R300 IonicContact OE1-CZ 2.64Å; E219-R300 IonicContact OE1-NE 3.77Å; E219-R300 PolarHBondContact OE1-NE 3.24Å; E219-R300 IonicContact OE1-NH2 3.53Å; E219-R300 PolarHBondContact OE1-NH2 3.37Å; E219-R300 IonicContact OE2-NH2 3.15Å; E219-R300 PolarHBondContact OE2-NH2 2.97Å; E219-H301 WeakPolarHBondContact CB-O 3.38Å; E219-H301 VanDerWaalsContact CG-O 3.3Å; E219-H301 WeakPolarHBondContact CG-O 3.41Å; E219-W302 VanDerWaalsContact CA-CD1 3.42Å; E219-W302 HydrophobicContact CB-CG 4.22Å; E219-W302 HydrophobicContact CG-CD2 4.15Å; E219-W302 HydrophobicContact CG-CG 4.2Å; E219-W302 HydrophobicContact CG-CZ2 4.48Å; E219-W302 PolarHBondContact OE2-NE1 3.09Å; E219-V303 PolarHBondContact O-N 3.43Å
220E98.6Very high98.5Very high1 Ų128.7 Ų28.71%0.00516%0.161CC..EExtended strand (participates in β ladder)trans-79.4162.7-172.685.1-71.3-175.600114.4S152 F153 T154 V172 Y218 L228 A229 F230 R304S152-E220 PolarHBondContact OG-OE1 2.83Å; F153-E220 WeakPolarHBondContact CA-OE1 3.2Å; F153-E220 PolarHBondContact N-OE1 3.1Å; T154-E220 WeakPolarHBondContact CG2-OE2 3.46Å; V172-E220 HydrophobicContact CG1-CB 4.08Å; V172-E220 HydrophobicContact CG1-CG 3.99Å; V172-E220 HydrophobicContact CG2-CB 4.14Å; Y218-E220 PolarHBondContact O-N 3.28Å; E220-L228 HydrophobicContact CG-CD2 4.16Å; E220-A229 CarbonylContact C-O 3.44Å; E220-A229 WeakPolarHBondContact CA-O 3.4Å; E220-A229 WeakPolarHBondContact CB-O 3.38Å; E220-F230 HydrophobicContact CB-CB 3.82Å; E220-R304 PolarHBondContact O-NH1 2.83Å
221G98.7Very high98.6Very high5 Ų526.6 Ų26.65%0.05214%0.138CC..EExtended strand (participates in β ladder)trans-150.9143.4171.500000111.8A229 V303G221-A229 PolarHBondContact N-O 2.8Å; G221-A229 PolarHBondContact O-N 3.06Å; G221-V303 WeakPolarHBondContact CA-O 3.24Å
222W98.9Very high98.6Very high22 Ų2225.1 Ų25.18%0.08313%0.128CC..EExtended strand (participates in β ladder)trans-62.7136.8174.1-71.7104.1000111.8V143 F144 P146 R150 V174 L228 L250 C305V143-W222 PolarHBondContact O-NE1 3.07Å; F144-W222 PolarHBondContact O-NE1 3.48Å; P146-W222 HydrophobicContact CG-CB 4.49Å; R150-W222 HydrophobicContact CB-CH2 3.64Å; R150-W222 HydrophobicContact CB-CZ2 4.01Å; V174-W222 HydrophobicContact CG1-CH2 4.1Å; V174-W222 HydrophobicContact CG2-CH2 4.4Å; W222-L228 HydrophobicContact CD2-CD2 3.66Å; W222-L228 HydrophobicContact CD2-CG 4.45Å; W222-L228 HydrophobicContact CE3-CD2 3.81Å; W222-L228 HydrophobicContact CE3-CG 4.13Å; W222-L228 HydrophobicContact CG-CD2 4.02Å; W222-L228 HydrophobicContact CZ2-CD2 4.44Å; W222-L228 HydrophobicContact CZ3-CD2 4.27Å; W222-L228 HydrophobicContact CZ3-CG 4.2Å; W222-L250 HydrophobicContact CH2-CD1 4.01Å; W222-L250 HydrophobicContact CZ3-CD1 3.52Å; W222-C305 WeakPolarHBondContact O-CB 3.31Å
223V98.8Very high98.6Very high15 Ų1521.3 Ų21.39%0.09111%0.108CC..EExtended strand (participates in β ladder)trans-114.890.3168.7-178.10000106.6A227 A229 I247 C305 I312 P330V223-A227 HydrophobicContact CB-CB 4.03Å; V223-A227 PolarHBondContact N-O 2.77Å; V223-A227 PolarHBondContact O-N 2.86Å; V223-A229 HydrophobicContact CG2-CB 3.77Å; V223-I247 HydrophobicContact CB-CD1 4.43Å; V223-I247 HydrophobicContact CG1-CD1 4.35Å; V223-I247 HydrophobicContact CG2-CD1 4.15Å; V223-C305 HydrophobicContact CB-CB 4.37Å; V223-C305 HydrophobicContact CG1-CB 4.49Å; V223-C305 HydrophobicContact CG2-CB 4.1Å; V223-I312 HydrophobicContact CG2-CD1 3.88Å; V223-I312 HydrophobicContact CG2-CG1 3.99Å; V223-P330 HydrophobicContact CG1-CB 3.9Å; V223-P330 HydrophobicContact CG1-CG 3.69Å
224G97.9Very high98.6Very high27 Ų2717.9 Ų17.928%0.2789%0.092SC..THydrogen-bonded Turntrans60.2-146.2-164.400000111.7P146P146-G224 VanDerWaalsContact CD-O 3.32Å; P146-G224 WeakPolarHBondContact CD-O 3.38Å
225N97.7Very high98.6Very high39 Ų3919.5 Ų19.521%0.20910%0.1CC..THydrogen-bonded Turntrans-99.6-4.1-179.9-59.7-48.2000114P146 D147P146-N225 WeakPolarHBondContact CB-OD1 3.41Å; P146-N225 WeakPolarHBondContact CD-OD1 3.48Å; D147-N225 VanDerWaalsContact CG-OD1 3.24Å; D147-N225 PolarHBondContact N-OD1 2.9Å; D147-N225 WeakPolarHBondContact OD2-CB 3.47Å; D147-N225 PolarHBondContact OD2-ND2 3.4Å; D147-N225 PolarHBondContact OD2-OD1 3.37Å
226H97.2Very high98.6Very high100 Ų10018.1 Ų18.146%0.4639%0.093SC..THydrogen-bonded Turntrans-117.9-3.6-165.8-53.7-71.5000113.9L250 Q252H226-L250 WeakPolarHBondContact O-CB 3.45Å; H226-L250 PolarHBondContact O-N 3.14Å; H226-Q252 PolarHBondContact ND1-OE1 3.42Å; H226-Q252 VanDerWaalsContact ND1-OE1 3.08Å
227A98.8Very high98.5Very high9 Ų917.7 Ų17.77%0.07410%0.103CC..EExtended strand (participates in β ladder)trans-147.7157-177.400000112.2V223 I247 V248V223-A227 HydrophobicContact CB-CB 4.03Å; V223-A227 PolarHBondContact N-O 2.77Å; V223-A227 PolarHBondContact O-N 2.86Å; A227-I247 HydrophobicContact CB-CD1 4.23Å; A227-I247 HydrophobicContact CB-CG1 4.27Å; A227-V248 WeakPolarHBondContact CA-O 3.36Å; A227-V248 WeakPolarHBondContact CB-O 3.44Å
228L98.9Very high98.4Very high0 Ų026.1 Ų26.10%014%0.139CC..EExtended strand (participates in β ladder)trans-124.4131.5171-77.7170.1000109.5V172 V174 V200 E220 W222 I247 V248V172-L228 HydrophobicContact CG1-CD1 3.97Å; V174-L228 HydrophobicContact CG2-CD1 3.37Å; V200-L228 HydrophobicContact CG2-CD1 4.16Å; E220-L228 HydrophobicContact CG-CD2 4.16Å; W222-L228 HydrophobicContact CD2-CD2 3.66Å; W222-L228 HydrophobicContact CD2-CG 4.45Å; W222-L228 HydrophobicContact CE3-CD2 3.81Å; W222-L228 HydrophobicContact CE3-CG 4.13Å; W222-L228 HydrophobicContact CG-CD2 4.02Å; W222-L228 HydrophobicContact CZ2-CD2 4.44Å; W222-L228 HydrophobicContact CZ3-CD2 4.27Å; W222-L228 HydrophobicContact CZ3-CG 4.2Å; L228-I247 CarbonylContact O-C 3.55Å; L228-I247 VanDerWaalsContact O-CA 3.29Å; L228-I247 WeakPolarHBondContact O-CA 3.5Å; L228-I247 WeakPolarHBondContact O-CG1 3.36Å; L228-V248 HydrophobicContact CB-CG2 3.89Å; L228-V248 PolarHBondContact N-O 3.15Å; L228-V248 PolarHBondContact O-N 2.88Å
229A98.9Very high98.3Very high1 Ų127.1 Ų27.11%0.00815%0.154CC..EExtended strand (participates in β ladder)trans-96.7146.9164.200000109.5E220 G221 V223 L245 F246 V303 I312E220-A229 CarbonylContact C-O 3.44Å; E220-A229 WeakPolarHBondContact CA-O 3.4Å; E220-A229 WeakPolarHBondContact CB-O 3.38Å; G221-A229 PolarHBondContact N-O 2.8Å; G221-A229 PolarHBondContact O-N 3.06Å; V223-A229 HydrophobicContact CG2-CB 3.77Å; A229-L245 HydrophobicContact CB-CD1 4.26Å; A229-F246 CarbonylContact C-O 3.57Å; A229-F246 WeakPolarHBondContact CA-O 3.34Å; A229-V303 HydrophobicContact CB-CG2 3.77Å; A229-V303 VanDerWaalsContact O-CG2 3.28Å; A229-V303 WeakPolarHBondContact O-CG2 3.22Å; A229-I312 HydrophobicContact CB-CD1 3.94Å; A229-I312 HydrophobicContact CB-CG2 4.23Å
230F98.9Very high98.3Very high0 Ų031.9 Ų31.90%018%0.176CC..EExtended strand (participates in β ladder)trans-155.4164.3179.157.3-93.7000111.5V172 I214 A217 E220 F246 V248 Q281V172-F230 HydrophobicContact CG2-CB 4Å; V172-F230 HydrophobicContact CG2-CD1 4.46Å; V172-F230 HydrophobicContact CG2-CG 4.12Å; I214-F230 HydrophobicContact CD1-CE2 3.94Å; A217-F230 HydrophobicContact CB-CD2 3.7Å; A217-F230 HydrophobicContact CB-CE2 3.7Å; E220-F230 HydrophobicContact CB-CB 3.82Å; F230-F246 HydrophobicContact CD2-CB 3.95Å; F230-F246 HydrophobicContact CE1-CB 4.21Å; F230-F246 HydrophobicContact CE2-CB 3.51Å; F230-F246 HydrophobicContact CE2-CG 4.1Å; F230-F246 HydrophobicContact CG-CB 4.47Å; F230-F246 HydrophobicContact CZ-CB 3.67Å; F230-F246 HydrophobicContact CZ-CG 4.48Å; F230-F246 PolarHBondContact N-O 2.77Å; F230-F246 PolarHBondContact O-N 2.98Å; F230-V248 HydrophobicContact CE1-CB 4.44Å; F230-V248 HydrophobicContact CE1-CG1 3.73Å; F230-V248 HydrophobicContact CE1-CG2 4.02Å; F230-V248 HydrophobicContact CZ-CG1 4.2Å; F230-Q281 HydrophobicContact CZ-CB 3.81Å
231I98.9Very high98.2Very high3 Ų337.5 Ų37.52%0.01520%0.201CC..EExtended strand (participates in β ladder)trans-88.4131.9174.2-51.4-179000109.1A217 Y218 E219 P243 E244 L295 V303A217-I231 CarbonylContact C-O 3.41Å; A217-I231 WeakPolarHBondContact CA-O 3.41Å; Y218-I231 HydrophobicContact CD1-CB 4.4Å; Y218-I231 WeakPolarHBondContact CD1-O 3.42Å; Y218-I231 HydrophobicContact CD2-CB 4.35Å; Y218-I231 HydrophobicContact CE1-CB 4.09Å; Y218-I231 HydrophobicContact CE1-CG2 3.83Å; Y218-I231 HydrophobicContact CE2-CB 4.01Å; Y218-I231 HydrophobicContact CE2-CD1 4.3Å; Y218-I231 HydrophobicContact CE2-CG2 4.01Å; Y218-I231 VanDerWaalsContact CZ-CG2 3.47Å; Y218-I231 PolarHBondContact N-O 3.24Å; Y218-I231 PolarHBondContact O-N 3.02Å; Y218-I231 WeakPolarHBondContact OH-CG2 3.35Å; E219-I231 HydrophobicContact CB-CD1 4.06Å; E219-I231 HydrophobicContact CB-CG1 4.35Å; I231-P243 HydrophobicContact CG2-CB 3.7Å; I231-E244 CarbonylContact C-O 3.59Å; I231-E244 WeakPolarHBondContact CA-O 3.35Å; I231-L295 HydrophobicContact CD1-CD2 4.17Å; I231-L295 HydrophobicContact CG1-CD2 4Å; I231-V303 HydrophobicContact CD1-CG1 4.28Å; I231-V303 HydrophobicContact CG1-CG1 3.77Å
232G98.9Very high98.2Very high0 Ų037.4 Ų37.40%020%0.199CC..EExtended strand (participates in β ladder)trans-120.2126176.900000112R216 T234 P243 E244R216-G232 VanDerWaalsContact O-CA 3.26Å; R216-G232 WeakPolarHBondContact O-CA 3.3Å; G232-T234 PolarHBondContact O-N 3.45Å; G232-P243 WeakPolarHBondContact O-CA 3.35Å; G232-E244 PolarHBondContact N-O 3.18Å; G232-E244 PolarHBondContact O-N 3.44Å
233D98.8Very high98.2Very high4 Ų437.1 Ų37.12%0.02120%0.2CC..EExtended strand (participates in β ladder)trans-77.1102.2174.8-83.9-8.9000110.1I214 N215 R216 Y218 K241I214-D233 WeakPolarHBondContact CA-O 3.46Å; I214-D233 WeakPolarHBondContact CB-O 3.49Å; N215-D233 PolarHBondContact N-O 2.97Å; N215-D233 VanDerWaalsContact N-O 3.14Å; N215-D233 WeakPolarHBondContact OD1-CB 3.36Å; R216-D233 HydrophobicContact CB-CB 3.99Å; R216-D233 PolarHBondContact O-N 3.14Å; Y218-D233 PolarHBondContact OH-OD1 2.81Å; D233-K241 HydrophobicContact CB-CD 4.33Å; D233-K241 HydrophobicContact CB-CG 4.34Å; D233-K241 WeakPolarHBondContact OD2-CD 3.49Å; D233-K241 WeakPolarHBondContact OD2-CE 3.38Å; D233-K241 IonicContact OD2-NZ 2.73Å; D233-K241 PolarHBondContact OD2-NZ 2.82Å
234T98.8Very high98.2Very high0 Ų036.4 Ų36.40%020%0.196CC..EExtended strand (participates in β ladder)trans-92.7172.5173.969.20000111.5I214 G232 K241 V242 E244 F246I214-T234 HydrophobicContact CG2-CG2 3.72Å; G232-T234 PolarHBondContact O-N 3.45Å; T234-K241 WeakPolarHBondContact O-CA 3.45Å; T234-V242 PolarHBondContact N-O 2.82Å; T234-V242 PolarHBondContact O-N 3.01Å; T234-V242 PolarHBondContact OG1-O 2.84Å; T234-E244 HydrophobicContact CG2-CB 4.24Å; T234-E244 HydrophobicContact CG2-CG 4.12Å; T234-F246 HydrophobicContact CG2-CE2 3.77Å; T234-F246 HydrophobicContact CG2-CZ 3.67Å
235L98.7Very high98.3Very high34 Ų3435.1 Ų35.118%0.17818%0.183CC..EExtended strand (participates in β ladder)trans-111.1132.4164.6-64.3-171.7000110.7P207 P209 G210 E240 K241P207-L235 HydrophobicContact CB-CG 4.28Å; P207-L235 VanDerWaalsContact O-CD1 3.29Å; P207-L235 WeakPolarHBondContact O-CD1 3.47Å; P209-L235 HydrophobicContact CB-CB 4.49Å; P209-L235 HydrophobicContact CG-CD1 4.22Å; G210-L235 PolarHBondContact N-O 2.96Å; L235-E240 CarbonylContact C-O 3.57Å; L235-E240 WeakPolarHBondContact CA-O 3.36Å; L235-K241 HydrophobicContact CD2-CB 4.45Å
236S97.9Very high98.3Very high4 Ų433.3 Ų33.33%0.02817%0.173CC..  trans-61.3165.5170.283.10000110.7P209 G210 K238 G239 E240P209-S236 WeakPolarHBondContact CB-O 3.48Å; G210-S236 PolarHBondContact N-O 3.41Å; S236-K238 PolarHBondContact O-N 2.9Å; S236-K238 PolarHBondContact OG-N 2.87Å; S236-K238 VanDerWaalsContact OG-N 3.16Å; S236-G239 PolarHBondContact O-N 3.49Å; S236-E240 PolarHBondContact N-O 2.9Å; S236-E240 PolarHBondContact OG-N 2.83Å; S236-E240 PolarHBondContact OG-OE2 3.34Å
237P97.2Very high98.4Very high85 Ų8528.9 Ų28.955%0.55215%0.153SC*.THydrogen-bonded Turntrans-56.2-19.4171.7-27.136000114.3
238K96.6Very high98.4Very high177 Ų17728.5 Ų28.577%0.7715%0.149SC*.THydrogen-bonded Turntrans-90.80.4175-62.8-179.2-178.71740113.5S236 E240S236-K238 PolarHBondContact O-N 2.9Å; S236-K238 PolarHBondContact OG-N 2.87Å; S236-K238 VanDerWaalsContact OG-N 3.16Å; K238-E240 HydrophobicContact CB-CG 4.44Å
239G97.1Very high98.4Very high36 Ų3635.4 Ų35.437%0.37118%0.182SC..SBendtrans8212.9-178.500000114.6S236S236-G239 PolarHBondContact O-N 3.49Å
240E97.5Very high98.4Very high108 Ų10835.8 Ų35.851%0.50518%0.183SC..  trans-82.8139.9177.7-61.4156.6154.100109.9L235 S236 K238 V242L235-E240 CarbonylContact C-O 3.57Å; L235-E240 WeakPolarHBondContact CA-O 3.36Å; S236-E240 PolarHBondContact N-O 2.9Å; S236-E240 PolarHBondContact OG-N 2.83Å; S236-E240 PolarHBondContact OG-OE2 3.34Å; K238-E240 HydrophobicContact CB-CG 4.44Å; E240-V242 PolarHBondContact O-N 2.68Å
241K98.1Very high98.4Very high118 Ų11836.7 Ų36.751%0.51319%0.189SC..EExtended strand (participates in β ladder)trans-66.2128.7175.2177.9179.6-71.6-149.70110.7D233 T234 L235D233-K241 HydrophobicContact CB-CD 4.33Å; D233-K241 HydrophobicContact CB-CG 4.34Å; D233-K241 WeakPolarHBondContact OD2-CD 3.49Å; D233-K241 WeakPolarHBondContact OD2-CE 3.38Å; D233-K241 IonicContact OD2-NZ 2.73Å; D233-K241 PolarHBondContact OD2-NZ 2.82Å; T234-K241 WeakPolarHBondContact O-CA 3.45Å; L235-K241 HydrophobicContact CD2-CB 4.45Å
242V98.6Very high98.2Very high3 Ų342.6 Ų42.62%0.01822%0.217CC..EExtended strand (participates in β ladder)trans-133.1110.5176.2-174.20000109.3T234 E240 E244 H288 P293T234-V242 PolarHBondContact N-O 2.82Å; T234-V242 PolarHBondContact O-N 3.01Å; T234-V242 PolarHBondContact OG1-O 2.84Å; E240-V242 PolarHBondContact O-N 2.68Å; V242-E244 HydrophobicContact CG1-CG 4.07Å; V242-H288 HydrophobicContact CG2-CB 4.43Å; V242-P293 HydrophobicContact CG1-CB 4.07Å; V242-P293 HydrophobicContact CG2-CB 4.21Å
243P98.8Very high98.2Very high17 Ų1747.2 Ų47.211%0.1124%0.241CC..EExtended strand (participates in β ladder)trans-69126.9172.5-18.731.9000111.1I231 G232 G294 L295I231-P243 HydrophobicContact CG2-CB 3.7Å; G232-P243 WeakPolarHBondContact O-CA 3.35Å; P243-G294 CarbonylContact O-C 3.51Å; P243-G294 WeakPolarHBondContact O-CA 3.2Å; P243-L295 HydrophobicContact CB-CB 4.46Å; P243-L295 PolarHBondContact O-N 3Å
244E98.9Very high98.1Very high0 Ų051.3 Ų51.30%026%0.26CS..EExtended strand (participates in β ladder)trans-130.8157.8-176.5-63.2-82.4-15000110.8I231 G232 T234 V242 F246 R283 T285 T287I231-E244 CarbonylContact C-O 3.59Å; I231-E244 WeakPolarHBondContact CA-O 3.35Å; G232-E244 PolarHBondContact N-O 3.18Å; G232-E244 PolarHBondContact O-N 3.44Å; T234-E244 HydrophobicContact CG2-CB 4.24Å; T234-E244 HydrophobicContact CG2-CG 4.12Å; V242-E244 HydrophobicContact CG1-CG 4.07Å; E244-F246 HydrophobicContact CB-CE2 3.94Å; E244-F246 WeakPolarHBondContact O-CD2 3.16Å; E244-R283 HydrophobicContact CB-CG 4.5Å; E244-R283 VanDerWaalsContact CG-NH2 3.35Å; E244-R283 IonicContact OE1-CZ 3.33Å; E244-R283 IonicContact OE1-NE 3.69Å; E244-R283 IonicContact OE1-NH2 3.34Å; E244-R283 PolarHBondContact OE1-NH2 3.44Å; E244-T285 VanDerWaalsContact OE2-C 3.3Å; E244-T285 WeakPolarHBondContact OE2-CB 3.48Å; E244-T285 VanDerWaalsContact OE2-O 3.11Å; E244-T285 PolarHBondContact OE2-OG1 2.98Å; E244-T287 PolarHBondContact OE1-N 3.26Å; E244-T287 PolarHBondContact OE1-OG1 3.35Å; E244-T287 VanDerWaalsContact OE1-OG1 3.05Å; E244-T287 WeakPolarHBondContact OE2-CG2 3.13Å; E244-T287 PolarHBondContact OE2-N 3.33Å; E244-T287 PolarHBondContact OE2-OG1 2.57Å
245L98.9Very high98.1Very high0 Ų054.7 Ų54.70%029%0.289CS..EExtended strand (participates in β ladder)trans-81.6133.6176-17368.9000110.5A229 L284 T285 L295 V303 I312 F314 I328A229-L245 HydrophobicContact CB-CD1 4.26Å; L245-L284 HydrophobicContact CB-CB 4.26Å; L245-L284 HydrophobicContact CD2-CB 4.02Å; L245-L284 HydrophobicContact CD2-CD1 3.79Å; L245-L284 HydrophobicContact CG-CB 4.15Å; L245-L284 HydrophobicContact CG-CD1 4.11Å; L245-L284 PolarHBondContact O-N 3.2Å; L245-T285 HydrophobicContact CB-CG2 3.78Å; L245-T285 HydrophobicContact CD2-CG2 4.41Å; L245-T285 PolarHBondContact N-OG1 3.01Å; L245-L295 HydrophobicContact CB-CD2 4.23Å; L245-L295 HydrophobicContact CD1-CD2 4.48Å; L245-V303 HydrophobicContact CD1-CB 4.03Å; L245-V303 HydrophobicContact CD1-CG1 3.55Å; L245-V303 HydrophobicContact CD1-CG2 4.24Å; L245-I312 HydrophobicContact CD1-CG2 4.36Å; L245-I312 HydrophobicContact CD2-CB 4.49Å; L245-I312 HydrophobicContact CD2-CG2 4.01Å; L245-F314 HydrophobicContact CD2-CD1 3.92Å; L245-F314 HydrophobicContact CD2-CE1 3.98Å; L245-I328 HydrophobicContact CD2-CG2 3.52Å
246F98.9Very high98.1Very high0 Ų054 Ų540%029%0.289CS..EExtended strand (participates in β ladder)trans-124.9160.6172.3-72.9-102.6000110.5D212 I214 A229 F230 T234 E244 Q281 R282 R283D212-F246 HydrophobicContact CB-CE1 4.41Å; I214-F246 HydrophobicContact CG2-CD2 4.42Å; I214-F246 HydrophobicContact CG2-CE1 4.23Å; I214-F246 HydrophobicContact CG2-CE2 3.57Å; I214-F246 HydrophobicContact CG2-CZ 3.46Å; I214-F246 VanDerWaalsContact CG2-CZ 3.46Å; A229-F246 CarbonylContact C-O 3.57Å; A229-F246 WeakPolarHBondContact CA-O 3.34Å; F230-F246 HydrophobicContact CD2-CB 3.95Å; F230-F246 HydrophobicContact CE1-CB 4.21Å; F230-F246 HydrophobicContact CE2-CB 3.51Å; F230-F246 HydrophobicContact CE2-CG 4.1Å; F230-F246 HydrophobicContact CG-CB 4.47Å; F230-F246 HydrophobicContact CZ-CB 3.67Å; F230-F246 HydrophobicContact CZ-CG 4.48Å; F230-F246 PolarHBondContact N-O 2.77Å; F230-F246 PolarHBondContact O-N 2.98Å; T234-F246 HydrophobicContact CG2-CE2 3.77Å; T234-F246 HydrophobicContact CG2-CZ 3.67Å; E244-F246 HydrophobicContact CB-CE2 3.94Å; E244-F246 WeakPolarHBondContact O-CD2 3.16Å; F246-Q281 HydrophobicContact CD1-CB 4.38Å; F246-Q281 HydrophobicContact CD1-CG 4.36Å; F246-R282 CarbonylContact C-O 3.55Å; F246-R282 VanDerWaalsContact CA-O 3.24Å; F246-R282 WeakPolarHBondContact CA-O 3.49Å; F246-R283 HydrophobicContact CD1-CB 3.94Å; F246-R283 HydrophobicContact CE1-CB 3.55Å; F246-R283 HydrophobicContact CE1-CG 4.07Å; F246-R283 HydrophobicContact CE2-CG 4.22Å; F246-R283 HydrophobicContact CZ-CB 3.89Å; F246-R283 HydrophobicContact CZ-CG 3.87Å
247I98.9Very high98.1Very high8 Ų853.8 Ų53.84%0.04129%0.288CS..EExtended strand (participates in β ladder)trans-137.4145.1172.2-167170.8000110.9V223 A227 L228 Q281 R282 L284 I312 P330V223-I247 HydrophobicContact CB-CD1 4.43Å; V223-I247 HydrophobicContact CG1-CD1 4.35Å; V223-I247 HydrophobicContact CG2-CD1 4.15Å; A227-I247 HydrophobicContact CB-CD1 4.23Å; A227-I247 HydrophobicContact CB-CG1 4.27Å; L228-I247 CarbonylContact O-C 3.55Å; L228-I247 VanDerWaalsContact O-CA 3.29Å; L228-I247 WeakPolarHBondContact O-CA 3.5Å; L228-I247 WeakPolarHBondContact O-CG1 3.36Å; I247-Q281 WeakPolarHBondContact O-CA 3.42Å; I247-R282 HydrophobicContact CG2-CB 4.3Å; I247-R282 PolarHBondContact N-O 3.37Å; I247-R282 PolarHBondContact O-N 2.83Å; I247-L284 HydrophobicContact CB-CD1 3.89Å; I247-L284 HydrophobicContact CB-CG 4.27Å; I247-L284 HydrophobicContact CG2-CD1 3.88Å; I247-L284 HydrophobicContact CG2-CD2 3.8Å; I247-L284 HydrophobicContact CG2-CG 3.84Å; I247-I312 HydrophobicContact CD1-CD1 4.26Å; I247-P330 HydrophobicContact CD1-CB 3.89Å
248V98.9Very high98.2Very high1 Ų153.5 Ų53.51%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-124.2136.5170.5-70.90000109.9V200 A227 L228 F230 L250 V279 Q281V200-V248 HydrophobicContact CB-CG2 4.18Å; V200-V248 HydrophobicContact CG2-CG2 3.95Å; V200-V248 WeakPolarHBondContact O-CG1 3.43Å; A227-V248 WeakPolarHBondContact CA-O 3.36Å; A227-V248 WeakPolarHBondContact CB-O 3.44Å; L228-V248 HydrophobicContact CB-CG2 3.89Å; L228-V248 PolarHBondContact N-O 3.15Å; L228-V248 PolarHBondContact O-N 2.88Å; F230-V248 HydrophobicContact CE1-CB 4.44Å; F230-V248 HydrophobicContact CE1-CG1 3.73Å; F230-V248 HydrophobicContact CE1-CG2 4.02Å; F230-V248 HydrophobicContact CZ-CG1 4.2Å; V248-L250 HydrophobicContact CG2-CD2 4.28Å; V248-V279 HydrophobicContact CB-CG1 4.31Å; V248-V279 HydrophobicContact CG1-CG1 4.48Å; V248-Q281 VanDerWaalsContact CG1-CA 3.4Å; V248-Q281 HydrophobicContact CG1-CB 3.52Å
249E98.7Very high98.3Very high145 Ų14546.4 Ų46.468%0.67825%0.253SS*.EExtended strand (participates in β ladder)trans-88.6137.9165.5-68.2-177.2-173.800109.4
250L98.7Very high98.3Very high9 Ų946.4 Ų46.45%0.04725%0.249CC..PPolyproline II helixtrans-97.3153.3-173.8-58.2178000111.3V174 V200 W222 H226 V248 W257V174-L250 HydrophobicContact CG2-CD1 4.23Å; V174-L250 HydrophobicContact CG2-CD2 4.15Å; V200-L250 HydrophobicContact CB-CD2 4.15Å; V200-L250 HydrophobicContact CG1-CD2 3.7Å; V200-L250 HydrophobicContact CG2-CD2 4.49Å; W222-L250 HydrophobicContact CH2-CD1 4.01Å; W222-L250 HydrophobicContact CZ3-CD1 3.52Å; H226-L250 WeakPolarHBondContact O-CB 3.45Å; H226-L250 PolarHBondContact O-N 3.14Å; V248-L250 HydrophobicContact CG2-CD2 4.28Å; L250-W257 HydrophobicContact CB-CH2 4.03Å; L250-W257 HydrophobicContact CB-CZ2 3.79Å; L250-W257 HydrophobicContact CD1-CH2 4.12Å; L250-W257 HydrophobicContact CD1-CZ2 4.33Å; L250-W257 HydrophobicContact CD2-CH2 4.07Å; L250-W257 HydrophobicContact CG-CH2 4.31Å; L250-W257 HydrophobicContact CG-CZ2 4.5Å
251P98.5Very high98.3Very high18 Ų1842.5 Ų42.512%0.11724%0.238CC..PPolyproline II helixtrans-60.5143.9175.4-19.531.2000111.9W257 P276 V279P251-W257 HydrophobicContact CB-CD2 4.2Å; P251-W257 HydrophobicContact CB-CG 4.03Å; P251-W257 HydrophobicContact CG-CD2 4.06Å; P251-W257 HydrophobicContact CG-CE3 4.47Å; P251-W257 HydrophobicContact CG-CG 4.26Å; P251-W257 PolarHBondContact O-NE1 2.75Å; P251-P276 HydrophobicContact CG-CB 4.06Å; P251-P276 HydrophobicContact CG-CG 4.3Å; P251-V279 HydrophobicContact CG-CG2 3.66Å
252Q95.6Very high98.1Very high127 Ų12745.7 Ų45.759%0.59326%0.26SS*.SBendtrans-85.4-32.6-176.7-62.4-65.2-11.700112.6H226H226-Q252 PolarHBondContact ND1-OE1 3.42Å; H226-Q252 VanDerWaalsContact ND1-OE1 3.08Å
253D97.2Very high98.1Very high97 Ų9747.5 Ų47.552%0.51928%0.276SS..SBendtrans-126.1162.9-17564.626.5000113A255 G256 W257D253-A255 PolarHBondContact O-N 3.24Å; D253-A255 PolarHBondContact OD1-N 2.98Å; D253-G256 PolarHBondContact O-N 2.88Å; D253-G256 VanDerWaalsContact O-N 3.09Å; D253-G256 PolarHBondContact OD1-N 3.19Å; D253-W257 PolarHBondContact O-N 2.93Å; D253-W257 VanDerWaalsContact O-N 3.13Å
254E98.4Very high98.1Very high90 Ų9049.4 Ų49.442%0.42129%0.288SS..Hα-helixtrans-54.8-38.3-178.1-178.5175-177.900112.8F178 G256 W257 K258F178-E254 HydrophobicContact CB-CG 4Å; F178-E254 HydrophobicContact CD1-CB 3.79Å; F178-E254 HydrophobicContact CD1-CG 3.83Å; F178-E254 HydrophobicContact CD2-CB 4.29Å; F178-E254 HydrophobicContact CD2-CG 4.28Å; F178-E254 HydrophobicContact CE1-CB 3.84Å; F178-E254 HydrophobicContact CE1-CG 4.4Å; F178-E254 HydrophobicContact CE2-CB 4.35Å; F178-E254 HydrophobicContact CG-CB 4.03Å; F178-E254 HydrophobicContact CG-CG 3.77Å; F178-E254 HydrophobicContact CZ-CB 4.13Å; E254-G256 VanDerWaalsContact C-N 3.34Å; E254-G256 PolarHBondContact O-N 2.76Å; E254-W257 PolarHBondContact O-N 3.1Å; E254-K258 HydrophobicContact CG-CD 3.93Å; E254-K258 HydrophobicContact CG-CG 4.46Å; E254-K258 WeakPolarHBondContact O-CG 3.41Å; E254-K258 PolarHBondContact O-N 2.79Å; E254-K258 VanDerWaalsContact O-N 3.08Å; E254-K258 WeakPolarHBondContact OE1-CE 3.28Å; E254-K258 IonicContact OE1-NZ 3.71Å; E254-K258 PolarHBondContact OE1-NZ 3.35Å
255A98.5Very high98.1Very high72 Ų7249.9 Ų49.960%0.59529%0.291SS*.Hα-helixtrans-61.7-43.8178.800000111D253 K258 A259D253-A255 PolarHBondContact O-N 3.24Å; D253-A255 PolarHBondContact OD1-N 2.98Å; A255-K258 PolarHBondContact O-N 3.14Å; A255-A259 WeakPolarHBondContact O-CB 3.39Å; A255-A259 PolarHBondContact O-N 2.76Å
256G98.5Very high98Very high19 Ų1950.6 Ų50.620%0.19630%0.295CS..Hα-helixtrans-62.8-41.5174.700000113D253 E254 K258 A259 P276D253-G256 PolarHBondContact O-N 2.88Å; D253-G256 VanDerWaalsContact O-N 3.09Å; D253-G256 PolarHBondContact OD1-N 3.19Å; E254-G256 VanDerWaalsContact C-N 3.34Å; E254-G256 PolarHBondContact O-N 2.76Å; G256-K258 PolarHBondContact O-N 3.15Å; G256-A259 PolarHBondContact O-N 2.66Å; G256-P276 WeakPolarHBondContact O-CB 3.34Å
257W98.5Very high98Very high0 Ų050.8 Ų50.80%030%0.298CS..Hα-helixtrans-63.5-28.2176.3-76.795.8000113.8R150 V174 A176 F178 W196 V198 L250 P251 D253 E254R150-W257 VanDerWaalsContact CZ-CZ2 3.49Å; V174-W257 HydrophobicContact CB-CH2 3.78Å; V174-W257 HydrophobicContact CB-CZ3 3.82Å; V174-W257 HydrophobicContact CG1-CH2 3.54Å; V174-W257 HydrophobicContact CG1-CZ2 4.49Å; V174-W257 HydrophobicContact CG1-CZ3 3.91Å; V174-W257 HydrophobicContact CG2-CH2 4.32Å; A176-W257 HydrophobicContact CB-CD2 3.87Å; A176-W257 HydrophobicContact CB-CE3 3.92Å; A176-W257 HydrophobicContact CB-CG 4.3Å; A176-W257 HydrophobicContact CB-CZ3 4.3Å; F178-W257 HydrophobicContact CD2-CB 4.11Å; F178-W257 HydrophobicContact CD2-CG 4.05Å; F178-W257 HydrophobicContact CE2-CB 4.27Å; F178-W257 AromaticContact CE2-CD1 3.33Å; F178-W257 AromaticContact CE2-CG 3.81Å; F178-W257 HydrophobicContact CE2-CG 3.81Å; F178-W257 AromaticContact CE2-NE1 3.93Å; W196-W257 PolarHBondContact NE1-O 3.24Å; V198-W257 HydrophobicContact CG2-CE3 3.58Å; V198-W257 HydrophobicContact CG2-CZ3 3.56Å; L250-W257 HydrophobicContact CB-CH2 4.03Å; L250-W257 HydrophobicContact CB-CZ2 3.79Å; L250-W257 HydrophobicContact CD1-CH2 4.12Å; L250-W257 HydrophobicContact CD1-CZ2 4.33Å; L250-W257 HydrophobicContact CD2-CH2 4.07Å; L250-W257 HydrophobicContact CG-CH2 4.31Å; L250-W257 HydrophobicContact CG-CZ2 4.5Å; P251-W257 HydrophobicContact CB-CD2 4.2Å; P251-W257 HydrophobicContact CB-CG 4.03Å; P251-W257 HydrophobicContact CG-CD2 4.06Å; P251-W257 HydrophobicContact CG-CE3 4.47Å; P251-W257 HydrophobicContact CG-CG 4.26Å; P251-W257 PolarHBondContact O-NE1 2.75Å; D253-W257 PolarHBondContact O-N 2.93Å; D253-W257 VanDerWaalsContact O-N 3.13Å; E254-W257 PolarHBondContact O-N 3.1Å
258K98.5Very high97.9Very high78 Ų7852.8 Ų52.834%0.33931%0.31SS..Hα-helixtrans-100.3-1.9-177-63.7-174.2174178.20113.6F178 W196 E254 A255 G256 A260F178-K258 PolarHBondContact O-NZ 3.46Å; W196-K258 HydrophobicContact CD2-CG 4.1Å; W196-K258 HydrophobicContact CE3-CD 4.42Å; W196-K258 HydrophobicContact CE3-CG 4.38Å; W196-K258 HydrophobicContact CH2-CB 4.43Å; W196-K258 HydrophobicContact CH2-CD 4.32Å; W196-K258 HydrophobicContact CH2-CG 3.94Å; W196-K258 HydrophobicContact CZ2-CB 4.1Å; W196-K258 HydrophobicContact CZ2-CG 3.67Å; W196-K258 HydrophobicContact CZ3-CD 4.29Å; W196-K258 HydrophobicContact CZ3-CG 4.3Å; E254-K258 HydrophobicContact CG-CD 3.93Å; E254-K258 HydrophobicContact CG-CG 4.46Å; E254-K258 WeakPolarHBondContact O-CG 3.41Å; E254-K258 PolarHBondContact O-N 2.79Å; E254-K258 VanDerWaalsContact O-N 3.08Å; E254-K258 WeakPolarHBondContact OE1-CE 3.28Å; E254-K258 IonicContact OE1-NZ 3.71Å; E254-K258 PolarHBondContact OE1-NZ 3.35Å; A255-K258 PolarHBondContact O-N 3.14Å; G256-K258 PolarHBondContact O-N 3.15Å; K258-A260 PolarHBondContact O-N 3.19Å
259A98.5Very high97.9Very high29 Ų2958.9 Ų58.924%0.2434%0.338CS..  trans-85.3110.8-17900000111.7A255 G256 P276 R277A255-A259 WeakPolarHBondContact O-CB 3.39Å; A255-A259 PolarHBondContact O-N 2.76Å; G256-A259 PolarHBondContact O-N 2.66Å; A259-P276 WeakPolarHBondContact O-CA 3.39Å; A259-R277 HydrophobicContact CB-CB 4.18Å; A259-R277 PolarHBondContact O-N 2.73Å
260A98.2Very high97.9Very high36 Ų3656.4 Ų56.430%0.29833%0.334SS..BIsolated β-bridgetrans-67.4141.2170.200000111.5K258 L265 R277K258-A260 PolarHBondContact O-N 3.19Å; A260-L265 HydrophobicContact CB-CG 4.13Å; A260-R277 VanDerWaalsContact O-CZ 3.24Å; A260-R277 PolarHBondContact O-NE 3.49Å; A260-R277 PolarHBondContact O-NH2 2.78Å
261G96Very high97.8Very high25 Ų2558.9 Ų58.926%0.25835%0.349SS..  trans-80-138.7168.700000111.7A263G261-A263 PolarHBondContact O-N 2.95Å
262D95.1Very high97.8Very high186 Ų18659.6 Ų59.6100%0.99535%0.352SS*.SBendtrans-74.2-11176.3-58.4-34.1000113.2
263A97.8Very high98Very high41 Ų4154 Ų5434%0.33933%0.326SS..SBendtrans-131.4153.8177.200000110.9G261 A274G261-A263 PolarHBondContact O-N 2.95Å; A263-A274 HydrophobicContact CB-CB 3.58Å
264P98.4Very high98Very high56 Ų5650.1 Ų50.136%0.36431%0.308SS..  trans-66.2140.2-176.4-20.733.2000113.2S266 G267 T268 A274P264-S266 PolarHBondContact O-N 3.2Å; P264-G267 PolarHBondContact O-N 3.12Å; P264-T268 HydrophobicContact CG-CG2 4.07Å; P264-A274 WeakPolarHBondContact O-CB 3.41Å; P264-A274 PolarHBondContact O-N 3.19Å
265L98.5Very high98Very high11 Ų1146.8 Ų46.86%0.05829%0.294CS..THydrogen-bonded Turntrans-58.5-28.5174.1-71.5179.4000113.5W196 V198 A260 P273 A274 P276W196-L265 HydrophobicContact CZ2-CD1 3.92Å; V198-L265 HydrophobicContact CG1-CD1 4.45Å; V198-L265 HydrophobicContact CG1-CD2 4.28Å; A260-L265 HydrophobicContact CB-CG 4.13Å; L265-P273 VanDerWaalsContact O-CB 3.28Å; L265-P273 WeakPolarHBondContact O-CB 3.42Å; L265-A274 WeakPolarHBondContact CD2-O 3.34Å; L265-P276 HydrophobicContact CD2-CB 4.17Å; L265-P276 HydrophobicContact CD2-CG 4Å
266S98.2Very high98Very high14 Ų1443.5 Ų43.510%0.09827%0.266CS..THydrogen-bonded Turntrans-95.4-0.9178.552.10000113.4Y130 P264Y130-S266 PolarHBondContact O-OG 2.79Å; P264-S266 PolarHBondContact O-N 3.2Å
267G98.2Very high98Very high5 Ų550.7 Ų50.75%0.05229%0.288CS..  trans74-167-176.500000113.2P264 L272P264-G267 PolarHBondContact O-N 3.12Å; G267-L272 WeakPolarHBondContact CA-O 3.33Å
268T98.1Very high98Very high49 Ų4954 Ų5430%0.30132%0.322SS..BIsolated β-bridgetrans-134172.9175.8730000109.8R136 P264 T270 T271R136-T268 PolarHBondContact NH1-O 2.84Å; P264-T268 HydrophobicContact CG-CG2 4.07Å; T268-T270 PolarHBondContact O-N 3.08Å; T268-T270 PolarHBondContact OG1-N 2.97Å; T268-T271 PolarHBondContact N-O 3.24Å; T268-T271 PolarHBondContact N-OG1 3.15Å; T268-T271 PolarHBondContact O-N 2.73Å; T268-T271 VanDerWaalsContact O-O 3.04Å; T268-T271 PolarHBondContact OG1-N 2.81Å; T268-T271 VanDerWaalsContact OG1-N 3.14Å; T268-T271 PolarHBondContact OG1-OG1 3.4Å
269E98.1Very high98Very high129 Ų12951 Ų5160%0.60331%0.31SS*.THydrogen-bonded Turntrans-54.1-19.6176.8-66.5173.7-162.800113.6A128 M160A128-E269 HydrophobicContact CB-CG 4.1Å; M160-E269 WeakPolarHBondContact CE-O 3.41Å
270T97.7Very high97.9Very high94 Ų9454.7 Ų54.758%0.57733%0.33SS*.THydrogen-bonded Turntrans-125.32.3-176.756.30000114.7L163 T268L163-T270 HydrophobicContact CD2-CG2 4.2Å; T268-T270 PolarHBondContact O-N 3.08Å; T268-T270 PolarHBondContact OG1-N 2.97Å
271T98Very high98Very high61 Ų6154.7 Ų54.737%0.37432%0.323SS..BIsolated β-bridgetrans-136.8142.9-178.967.80000111.6R136 T268R136-T271 PolarHBondContact NH1-O 2.95Å; R136-T271 PolarHBondContact NH2-O 2.8Å; T268-T271 PolarHBondContact N-O 3.24Å; T268-T271 PolarHBondContact N-OG1 3.15Å; T268-T271 PolarHBondContact O-N 2.73Å; T268-T271 VanDerWaalsContact O-O 3.04Å; T268-T271 PolarHBondContact OG1-N 2.81Å; T268-T271 VanDerWaalsContact OG1-N 3.14Å; T268-T271 PolarHBondContact OG1-OG1 3.4Å
272L98.4Very high98.1Very high33 Ų3358.2 Ų58.217%0.17333%0.329CS..PPolyproline II helixtrans-53.8155.5172.2-78166.9000112.9R136 D157 M160 L169 G267 A274R136-L272 VanDerWaalsContact NH2-CA 3.27Å; D157-L272 HydrophobicContact CB-CD2 3.62Å; M160-L272 HydrophobicContact CG-CD2 3.61Å; M160-L272 HydrophobicContact CG-CG 3.88Å; M160-L272 HydrophobicContact SD-CG 4.44Å; L169-L272 HydrophobicContact CB-CD1 4.18Å; G267-L272 WeakPolarHBondContact CA-O 3.33Å; L272-A274 PolarHBondContact O-N 3.28Å
273P98.5Very high98.3Very high9 Ų950.2 Ų50.26%0.05829%0.285CS..PPolyproline II helixtrans-56135.6167-2033.1000110.8R136 Y155 D157 L199 L265R136-P273 HydrophobicContact CG-CG 4.43Å; Y155-P273 HydrophobicContact CE1-CG 4.5Å; D157-P273 WeakPolarHBondContact OD2-CD 3.35Å; L199-P273 HydrophobicContact CD1-CB 3.85Å; L199-P273 HydrophobicContact CD1-CG 3.99Å; L199-P273 HydrophobicContact CG-CB 4.03Å; L199-P273 HydrophobicContact CG-CG 4.44Å; L265-P273 VanDerWaalsContact O-CB 3.28Å; L265-P273 WeakPolarHBondContact O-CB 3.42Å
274A98.3Very high98.3Very high16 Ų1648.5 Ų48.513%0.13227%0.27CS..PPolyproline II helixtrans-94.6150.6-178.600000111.9A263 P264 L265 L272A263-A274 HydrophobicContact CB-CB 3.58Å; P264-A274 WeakPolarHBondContact O-CB 3.41Å; P264-A274 PolarHBondContact O-N 3.19Å; L265-A274 WeakPolarHBondContact CD2-O 3.34Å; L272-A274 PolarHBondContact O-N 3.28Å
275P98.6Very high98.3Very high20 Ų2045.9 Ų45.913%0.1325%0.253CS..PPolyproline II helixtrans-60.5155.2171.8-2535.1000113.9L199 S201 K202 V279L199-P275 VanDerWaalsContact O-CA 3.29Å; L199-P275 WeakPolarHBondContact O-CA 3.32Å; S201-P275 WeakPolarHBondContact O-CG 3.4Å; K202-P275 HydrophobicContact CB-CG 4.35Å; P275-V279 HydrophobicContact CB-CB 4.1Å; P275-V279 HydrophobicContact CB-CG1 4.21Å
276P98.7Very high98.3Very high2 Ų250.2 Ų50.21%0.01327%0.272CS..BIsolated β-bridgetrans-55.7151.8169.2-20.330.3000112.9V198 L199 P251 G256 A259 L265 G278 V279V198-P276 HydrophobicContact CB-CG 4.2Å; V198-P276 HydrophobicContact CG1-CG 4.41Å; V198-P276 HydrophobicContact CG2-CG 3.77Å; L199-P276 WeakPolarHBondContact O-CD 3.32Å; P251-P276 HydrophobicContact CG-CB 4.06Å; P251-P276 HydrophobicContact CG-CG 4.3Å; G256-P276 WeakPolarHBondContact O-CB 3.34Å; A259-P276 WeakPolarHBondContact O-CA 3.39Å; L265-P276 HydrophobicContact CD2-CB 4.17Å; L265-P276 HydrophobicContact CD2-CG 4Å; P276-G278 PolarHBondContact O-N 2.78Å; P276-V279 HydrophobicContact CB-CG2 3.87Å; P276-V279 HydrophobicContact CG-CG2 4.13Å; P276-V279 VanDerWaalsContact O-CB 3.32Å; P276-V279 WeakPolarHBondContact O-CB 3.48Å; P276-V279 PolarHBondContact O-N 3.08Å
277R98.5Very high98.3Very high170 Ų17049.8 Ų49.864%0.64227%0.268SS*.THydrogen-bonded Turntrans-55.1129.2179.7-171.7-178.6-59.5177.5-1110.4A259 A260 V279A259-R277 HydrophobicContact CB-CB 4.18Å; A259-R277 PolarHBondContact O-N 2.73Å; A260-R277 VanDerWaalsContact O-CZ 3.24Å; A260-R277 PolarHBondContact O-NE 3.49Å; A260-R277 PolarHBondContact O-NH2 2.78Å; R277-V279 VanDerWaalsContact C-N 3.25Å; R277-V279 PolarHBondContact O-N 2.85Å
278G97.1Very high98.2Very high71 Ų7153.2 Ų53.273%0.73228%0.283SS*.THydrogen-bonded Turntrans83.5-10.1-179.600000114.6P276 V280P276-G278 PolarHBondContact O-N 2.78Å; G278-V280 PolarHBondContact O-N 2.92Å
279V98.6Very high98.1Very high14 Ų1457.4 Ų57.49%0.08530%0.299CS..  trans-77.1108169.9-178.90000108.2V200 V248 P251 P275 P276 R277V200-V279 HydrophobicContact CB-CG1 4.13Å; V248-V279 HydrophobicContact CB-CG1 4.31Å; V248-V279 HydrophobicContact CG1-CG1 4.48Å; P251-V279 HydrophobicContact CG-CG2 3.66Å; P275-V279 HydrophobicContact CB-CB 4.1Å; P275-V279 HydrophobicContact CB-CG1 4.21Å; P276-V279 HydrophobicContact CB-CG2 3.87Å; P276-V279 HydrophobicContact CG-CG2 4.13Å; P276-V279 VanDerWaalsContact O-CB 3.32Å; P276-V279 WeakPolarHBondContact O-CB 3.48Å; P276-V279 PolarHBondContact O-N 3.08Å; R277-V279 VanDerWaalsContact C-N 3.25Å; R277-V279 PolarHBondContact O-N 2.85Å
280V98.2Very high98.1Very high107 Ų10753.6 Ų53.665%0.64828%0.279SS*.  trans-127.5126.9-177.4-177.60000108.8G278G278-V280 PolarHBondContact O-N 2.92Å
281Q98.5Very high98Very high35 Ų3552.6 Ų52.616%0.16428%0.28CS..EExtended strand (participates in β ladder)trans-75.1135173.165.4-171.560.800111K202 I214 F230 F246 I247 V248K202-Q281 PolarHBondContact O-OE1 3.47Å; I214-Q281 VanDerWaalsContact CG1-NE2 3.32Å; F230-Q281 HydrophobicContact CZ-CB 3.81Å; F246-Q281 HydrophobicContact CD1-CB 4.38Å; F246-Q281 HydrophobicContact CD1-CG 4.36Å; I247-Q281 WeakPolarHBondContact O-CA 3.42Å; V248-Q281 VanDerWaalsContact CG1-CA 3.4Å; V248-Q281 HydrophobicContact CG1-CB 3.52Å
282R98.7Very high98Very high100 Ų10054.8 Ų54.838%0.37728%0.282SS..EExtended strand (participates in β ladder)trans-120.6129.6179.1179.7169.858.383.92.5109.4F246 I247 P330 Q331F246-R282 CarbonylContact C-O 3.55Å; F246-R282 VanDerWaalsContact CA-O 3.24Å; F246-R282 WeakPolarHBondContact CA-O 3.49Å; I247-R282 HydrophobicContact CG2-CB 4.3Å; I247-R282 PolarHBondContact N-O 3.37Å; I247-R282 PolarHBondContact O-N 2.83Å; R282-P330 PolarHBondContact NH2-O 3.3Å; R282-Q331 PolarHBondContact NH1-O 2.98Å
283R98.8Very high98Very high17 Ų1756.1 Ų56.16%0.06429%0.293CS..EExtended strand (participates in β ladder)trans-71.1137.3174.3-170.4173.2176.3172.14110.5S211 D212 E244 F246 T285 F286S211-R283 PolarHBondContact O-NH1 2.75Å; D212-R283 WeakPolarHBondContact OD1-CD 3.35Å; D212-R283 IonicContact OD1-NH1 3.4Å; D212-R283 PolarHBondContact OD1-NH1 2.9Å; E244-R283 HydrophobicContact CB-CG 4.5Å; E244-R283 VanDerWaalsContact CG-NH2 3.35Å; E244-R283 IonicContact OE1-CZ 3.33Å; E244-R283 IonicContact OE1-NE 3.69Å; E244-R283 IonicContact OE1-NH2 3.34Å; E244-R283 PolarHBondContact OE1-NH2 3.44Å; F246-R283 HydrophobicContact CD1-CB 3.94Å; F246-R283 HydrophobicContact CE1-CB 3.55Å; F246-R283 HydrophobicContact CE1-CG 4.07Å; F246-R283 HydrophobicContact CE2-CG 4.22Å; F246-R283 HydrophobicContact CZ-CB 3.89Å; F246-R283 HydrophobicContact CZ-CG 3.87Å; R283-T285 VanDerWaalsContact CG-O 3.28Å; R283-T285 WeakPolarHBondContact CG-O 3.28Å; R283-T285 PolarHBondContact NE-O 3.01Å; R283-F286 HydrophobicContact CB-CE1 4.33Å; R283-F286 HydrophobicContact CB-CZ 4.03Å; R283-F286 VanDerWaalsContact CD-CE1 3.49Å; R283-F286 HydrophobicContact CG-CD1 4.48Å; R283-F286 HydrophobicContact CG-CE1 4.01Å; R283-F286 HydrophobicContact CG-CE2 4.4Å; R283-F286 HydrophobicContact CG-CZ 3.96Å
284L98.9Very high98Very high5 Ų555.8 Ų55.83%0.02629%0.291CS..  trans-108.4-34.2178.4-67.1-174.5000112.7L245 I247 I312 I328L245-L284 HydrophobicContact CB-CB 4.26Å; L245-L284 HydrophobicContact CD2-CB 4.02Å; L245-L284 HydrophobicContact CD2-CD1 3.79Å; L245-L284 HydrophobicContact CG-CB 4.15Å; L245-L284 HydrophobicContact CG-CD1 4.11Å; L245-L284 PolarHBondContact O-N 3.2Å; I247-L284 HydrophobicContact CB-CD1 3.89Å; I247-L284 HydrophobicContact CB-CG 4.27Å; I247-L284 HydrophobicContact CG2-CD1 3.88Å; I247-L284 HydrophobicContact CG2-CD2 3.8Å; I247-L284 HydrophobicContact CG2-CG 3.84Å; L284-I312 HydrophobicContact CD1-CD1 3.82Å; L284-I328 HydrophobicContact CB-CD1 4.11Å; L284-I328 WeakPolarHBondContact O-CD1 3.32Å
285T98.8Very high98.1Very high1 Ų155.2 Ų55.21%0.00629%0.286CS..  trans-113.9144.1-17961.10000112.4E244 L245 R283 L295 F314 I328 P335E244-T285 VanDerWaalsContact OE2-C 3.3Å; E244-T285 WeakPolarHBondContact OE2-CB 3.48Å; E244-T285 VanDerWaalsContact OE2-O 3.11Å; E244-T285 PolarHBondContact OE2-OG1 2.98Å; L245-T285 HydrophobicContact CB-CG2 3.78Å; L245-T285 HydrophobicContact CD2-CG2 4.41Å; L245-T285 PolarHBondContact N-OG1 3.01Å; R283-T285 VanDerWaalsContact CG-O 3.28Å; R283-T285 WeakPolarHBondContact CG-O 3.28Å; R283-T285 PolarHBondContact NE-O 3.01Å; T285-L295 HydrophobicContact CG2-CD1 4.47Å; T285-F314 HydrophobicContact CG2-CE2 4.34Å; T285-F314 HydrophobicContact CG2-CZ 3.99Å; T285-I328 HydrophobicContact CG2-CD1 4.15Å; T285-P335 HydrophobicContact CG2-CG 3.97Å
286F98.2Very high98.1Very high103 Ų10355 Ų5545%0.45228%0.284SS..  trans-132.877.9-179-59.2-93.8000109.7R283 H289R283-F286 HydrophobicContact CB-CE1 4.33Å; R283-F286 HydrophobicContact CB-CZ 4.03Å; R283-F286 VanDerWaalsContact CD-CE1 3.49Å; R283-F286 HydrophobicContact CG-CD1 4.48Å; R283-F286 HydrophobicContact CG-CE1 4.01Å; R283-F286 HydrophobicContact CG-CE2 4.4Å; R283-F286 HydrophobicContact CG-CZ 3.96Å; F286-H289 PolarHBondContact O-CE1 2.97Å; F286-H289 PolarHBondContact O-ND1 2.82Å; F286-H289 VanDerWaalsContact O-ND1 3.09Å
287T98.3Very high97.9Very high4 Ų460.2 Ų60.23%0.02531%0.312CS..  trans-102.9-1.7-163.660.30000114.2E244 H289 R290 G294 M316E244-T287 PolarHBondContact OE1-N 3.26Å; E244-T287 PolarHBondContact OE1-OG1 3.35Å; E244-T287 VanDerWaalsContact OE1-OG1 3.05Å; E244-T287 WeakPolarHBondContact OE2-CG2 3.13Å; E244-T287 PolarHBondContact OE2-N 3.33Å; E244-T287 PolarHBondContact OE2-OG1 2.57Å; T287-H289 PolarHBondContact O-N 2.56Å; T287-R290 WeakPolarHBondContact O-CB 3.45Å; T287-R290 WeakPolarHBondContact O-CG 3.11Å; T287-R290 PolarHBondContact O-N 3.16Å; T287-G294 VanDerWaalsContact OG1-CA 3.22Å; T287-G294 WeakPolarHBondContact OG1-CA 3.48Å; T287-G294 PolarHBondContact OG1-N 2.91Å; T287-M316 HydrophobicContact CG2-CE 3.46Å; T287-M316 VanDerWaalsContact CG2-CE 3.46Å; T287-M316 HydrophobicContact CG2-SD 3.71Å
288H95.6Very high97.8Very high77 Ų7757 Ų5736%0.35631%0.311SS..THydrogen-bonded Turntrans-56.6-17-177.465.4-91.4000115.5V242V242-H288 HydrophobicContact CG2-CB 4.43Å
289H95.6Very high97.8Very high137 Ų13754.2 Ų54.263%0.63428%0.28SS*.THydrogen-bonded Turntrans-93.6-9.6177.966.2-89.1000113.6F286 T287F286-H289 PolarHBondContact O-CE1 2.97Å; F286-H289 PolarHBondContact O-ND1 2.82Å; F286-H289 VanDerWaalsContact O-ND1 3.09Å; T287-H289 PolarHBondContact O-N 2.56Å
290R97.4Very high97.8Very high49 Ų4958.2 Ų58.219%0.18529%0.294CS..SBendtrans-71.3158.1-179.2-65.3-17762.976.112.4110.8T287 Y292 P293 M316 D319T287-R290 WeakPolarHBondContact O-CB 3.45Å; T287-R290 WeakPolarHBondContact O-CG 3.11Å; T287-R290 PolarHBondContact O-N 3.16Å; R290-Y292 PolarHBondContact O-N 3.3Å; R290-P293 WeakPolarHBondContact O-CD 3.22Å; R290-P293 WeakPolarHBondContact O-CG 3.34Å; R290-M316 VanDerWaalsContact NE-CE 3.34Å; R290-D319 IonicContact CZ-OD1 3.31Å; R290-D319 IonicContact NH2-OD1 3.69Å; R290-D319 PolarHBondContact NH2-OD1 2.94Å
291A97.2Very high97.8Very high74 Ų7453.2 Ų53.261%0.61226%0.263SS*.SBendtrans-57.5-34.7173.200000112.2
292Y98.1Very high97.8Very high106 Ų10652.3 Ų52.342%0.41626%0.259SS..SBendtrans-124.990.5173.6-59.4-86.2000109R290 R317 D318 G321R290-Y292 PolarHBondContact O-N 3.3Å; Y292-R317 HydrophobicContact CD2-CB 4.48Å; Y292-R317 HydrophobicContact CG-CB 4.05Å; Y292-D318 VanDerWaalsContact CD2-O 3.31Å; Y292-D318 WeakPolarHBondContact CD2-O 3.43Å; Y292-G321 VanDerWaalsContact CE2-N 3.25Å
293P98.2Very high97.8Very high61 Ų6147.6 Ų47.640%0.39624%0.241SC..  trans-65.3147.2-179.1-26.537.3000114.2V242 R290V242-P293 HydrophobicContact CG1-CB 4.07Å; V242-P293 HydrophobicContact CG2-CB 4.21Å; R290-P293 WeakPolarHBondContact O-CD 3.22Å; R290-P293 WeakPolarHBondContact O-CG 3.34Å
294G98.6Very high97.8Very high2 Ų247.8 Ų47.82%0.02124%0.241CC..SBendtrans87.9158.4168.700000115.4P243 T287P243-G294 CarbonylContact O-C 3.51Å; P243-G294 WeakPolarHBondContact O-CA 3.2Å; T287-G294 VanDerWaalsContact OG1-CA 3.22Å; T287-G294 WeakPolarHBondContact OG1-CA 3.48Å; T287-G294 PolarHBondContact OG1-N 2.91Å
295L98.8Very high97.8Very high5 Ų548.4 Ų48.43%0.02625%0.246CC..BIsolated β-bridgetrans-63.7141.9162-83.263.8000109I231 P243 L245 T285 V303 F314 L315 M316I231-L295 HydrophobicContact CD1-CD2 4.17Å; I231-L295 HydrophobicContact CG1-CD2 4Å; P243-L295 HydrophobicContact CB-CB 4.46Å; P243-L295 PolarHBondContact O-N 3Å; L245-L295 HydrophobicContact CB-CD2 4.23Å; L245-L295 HydrophobicContact CD1-CD2 4.48Å; T285-L295 HydrophobicContact CG2-CD1 4.47Å; L295-V303 HydrophobicContact CD2-CG1 4.43Å; L295-F314 HydrophobicContact CD1-CD2 3.97Å; L295-F314 HydrophobicContact CD1-CE2 4.25Å; L295-F314 HydrophobicContact CD2-CB 3.75Å; L295-F314 HydrophobicContact CD2-CD2 3.98Å; L295-F314 HydrophobicContact CD2-CG 3.99Å; L295-F314 HydrophobicContact CG-CB 4.29Å; L295-F314 HydrophobicContact CG-CD2 3.74Å; L295-F314 HydrophobicContact CG-CG 4.27Å; L295-L315 WeakPolarHBondContact CA-O 3.24Å; L295-M316 HydrophobicContact CB-CG 4.5Å; L295-M316 HydrophobicContact CD1-CG 3.94Å; L295-M316 HydrophobicContact CD1-SD 3.91Å; L295-M316 HydrophobicContact CG-CG 4.05Å
296V98.6Very high97.7Very high14 Ų1448.9 Ų48.99%0.08525%0.249CC..  trans-75.3147.7-179.6-58.80000111.4H301 L315 R317 V323V296-H301 PolarHBondContact O-CE1 2.88Å; V296-H301 PolarHBondContact O-ND1 3.06Å; V296-L315 HydrophobicContact CG2-CB 3.48Å; V296-L315 VanDerWaalsContact CG2-CB 3.48Å; V296-L315 HydrophobicContact CG2-CD1 4.44Å; V296-L315 PolarHBondContact N-O 3.09Å; V296-R317 HydrophobicContact CG1-CG 3.88Å; V296-V323 HydrophobicContact CG1-CG2 4.14Å; V296-V323 HydrophobicContact CG2-CG1 3.86Å; V296-V323 HydrophobicContact CG2-CG2 4.49Å
297N95.9Very high97.7Very high112 Ų11247.6 Ų47.660%0.59925%0.25SS*.  trans-103.4-8.917060.80.9000113P299 R300N297-P299 CarbonylContact C-O 3.5Å; N297-P299 CarbonylContact O-C 3.54Å; N297-R300 WeakPolarHBondContact O-CA 3.35Å; N297-R300 PolarHBondContact O-N 3.33Å
298V96.2Very high97.6Very high102 Ų10252.6 Ų52.662%0.61827%0.274SS*.SBendtrans-132118.5174-177.30000108.5
299P97.1Very high97.7Very high14 Ų1450 Ų509%0.09127%0.267CS..SBendcis-62.2152-5.732.1-38.1000111.3N297 H301 L315 I345 Q346N297-P299 CarbonylContact C-O 3.5Å; N297-P299 CarbonylContact O-C 3.54Å; P299-H301 PolarHBondContact O-N 2.68Å; P299-L315 HydrophobicContact CG-CD1 3.77Å; P299-I345 VanDerWaalsContact CD-O 3.29Å; P299-I345 WeakPolarHBondContact CD-O 3.48Å; P299-I345 VanDerWaalsContact CG-O 3.32Å; P299-I345 WeakPolarHBondContact CG-O 3.43Å; P299-Q346 WeakPolarHBondContact CB-O 3.19Å
300R97.3Very high97.7Very high97 Ų9746.8 Ų46.837%0.36626%0.257SS..  trans-65.7131.6172.2-175.4-179-175.7-162.4-0.9107.8E219 N297 W302E219-R300 VanDerWaalsContact CD-NH2 3.31Å; E219-R300 IonicContact OE1-CZ 2.64Å; E219-R300 IonicContact OE1-NE 3.77Å; E219-R300 PolarHBondContact OE1-NE 3.24Å; E219-R300 IonicContact OE1-NH2 3.53Å; E219-R300 PolarHBondContact OE1-NH2 3.37Å; E219-R300 IonicContact OE2-NH2 3.15Å; E219-R300 PolarHBondContact OE2-NH2 2.97Å; N297-R300 WeakPolarHBondContact O-CA 3.35Å; N297-R300 PolarHBondContact O-N 3.33Å; R300-W302 HydrophobicContact CG-CH2 4.28Å; R300-W302 HydrophobicContact CG-CZ3 4.21Å; R300-W302 VanDerWaalsContact CZ-CZ2 3.44Å
301H98.4Very high97.8Very high3 Ų347.2 Ų47.21%0.01426%0.262CS..  trans-139.5162.6175.871.3-78.4000109.9E219 V296 P299 L315 F349E219-H301 WeakPolarHBondContact CB-O 3.38Å; E219-H301 VanDerWaalsContact CG-O 3.3Å; E219-H301 WeakPolarHBondContact CG-O 3.41Å; V296-H301 PolarHBondContact O-CE1 2.88Å; V296-H301 PolarHBondContact O-ND1 3.06Å; P299-H301 PolarHBondContact O-N 2.68Å; H301-L315 HydrophobicContact CB-CD1 3.87Å; H301-L315 HydrophobicContact CB-CG 4.29Å; H301-L315 PolarHBondContact NE2-N 2.87Å; H301-L315 VanDerWaalsContact NE2-N 3.1Å; H301-F349 HydrophobicContact CB-CD1 4.33Å; H301-F349 HydrophobicContact CB-CE1 4.14Å; H301-F349 AromaticContact CD2-CE1 3.74Å
302W98.4Very high97.9Very high16 Ų1643.7 Ų43.76%0.06123%0.232CC..  trans-111.1145.9167.2-70.7-110.1000108N27 V141 E219 R300 R304 A348N27-W302 HydrophobicContact CB-CD2 4.25Å; N27-W302 HydrophobicContact CB-CE3 3.59Å; N27-W302 HydrophobicContact CB-CH2 4.24Å; N27-W302 HydrophobicContact CB-CZ3 3.6Å; N27-W302 VanDerWaalsContact CG-CE3 3.43Å; N27-W302 VanDerWaalsContact ND2-CD2 3.31Å; N27-W302 VanDerWaalsContact ND2-CH2 3.29Å; N27-W302 WeakPolarHBondContact ND2-CH2 3.36Å; N27-W302 WeakPolarHBondContact ND2-CZ2 3.3Å; N27-W302 WeakPolarHBondContact ND2-CZ3 3.12Å; V141-W302 HydrophobicContact CG2-CZ2 4.4Å; E219-W302 VanDerWaalsContact CA-CD1 3.42Å; E219-W302 HydrophobicContact CB-CG 4.22Å; E219-W302 HydrophobicContact CG-CD2 4.15Å; E219-W302 HydrophobicContact CG-CG 4.2Å; E219-W302 HydrophobicContact CG-CZ2 4.48Å; E219-W302 PolarHBondContact OE2-NE1 3.09Å; R300-W302 HydrophobicContact CG-CH2 4.28Å; R300-W302 HydrophobicContact CG-CZ3 4.21Å; R300-W302 VanDerWaalsContact CZ-CZ2 3.44Å; W302-R304 VanDerWaalsContact CB-CZ 3.47Å; W302-A348 HydrophobicContact CE3-CB 4.48Å
303V98.7Very high97.9Very high0 Ų038.7 Ų38.70%021%0.213CC..  trans-69143.7176.8-53.50000109.2E219 G221 A229 I231 L245 L295 I312 A313 F314E219-V303 PolarHBondContact O-N 3.43Å; G221-V303 WeakPolarHBondContact CA-O 3.24Å; A229-V303 HydrophobicContact CB-CG2 3.77Å; A229-V303 VanDerWaalsContact O-CG2 3.28Å; A229-V303 WeakPolarHBondContact O-CG2 3.22Å; I231-V303 HydrophobicContact CD1-CG1 4.28Å; I231-V303 HydrophobicContact CG1-CG1 3.77Å; L245-V303 HydrophobicContact CD1-CB 4.03Å; L245-V303 HydrophobicContact CD1-CG1 3.55Å; L245-V303 HydrophobicContact CD1-CG2 4.24Å; L295-V303 HydrophobicContact CD2-CG1 4.43Å; V303-I312 HydrophobicContact CB-CG2 4.26Å; V303-A313 WeakPolarHBondContact CA-O 3.39Å; V303-F314 HydrophobicContact CG1-CB 4.22Å
304R98.8Very high98Very high21 Ų2135.8 Ų35.88%0.07919%0.194CC..EExtended strand (participates in β ladder)trans-136.1127.9-176.6-66.2-74.6173.7-94.52.4111.6N27 E220 W302 A313 F349 N350 W351N27-R304 PolarHBondContact OD1-NH2 2.8Å; E220-R304 PolarHBondContact O-NH1 2.83Å; W302-R304 VanDerWaalsContact CB-CZ 3.47Å; R304-A313 PolarHBondContact N-O 3.04Å; R304-A313 PolarHBondContact O-N 2.88Å; R304-F349 HydrophobicContact CB-CE2 3.87Å; R304-F349 HydrophobicContact CB-CZ 4.45Å; R304-F349 HydrophobicContact CG-CE2 4.06Å; R304-N350 WeakPolarHBondContact CD-OD1 3.49Å; R304-N350 PolarHBondContact NE-OD1 3.07Å; R304-W351 PolarHBondContact O-NE1 3.09Å
305C98.7Very high98Very high19 Ų1935.7 Ų35.713%0.12819%0.193CC..EExtended strand (participates in β ladder)trans-85.2145.2168.9-162.50000110.7W222 V223 G309 Q311 I312W222-C305 WeakPolarHBondContact O-CB 3.31Å; V223-C305 HydrophobicContact CB-CB 4.37Å; V223-C305 HydrophobicContact CG1-CB 4.49Å; V223-C305 HydrophobicContact CG2-CB 4.1Å; C305-G309 WeakPolarHBondContact SG-CA 3.4Å; C305-Q311 CarbonylContact C-O 3.51Å; C305-Q311 VanDerWaalsContact CA-O 3.3Å; C305-Q311 WeakPolarHBondContact CA-O 3.29Å; C305-Q311 PolarHBondContact SG-O 3.47Å; C305-Q311 VanDerWaalsContact SG-O 3.4Å; C305-I312 HydrophobicContact CB-CG1 4.5Å
306N98.4Very high98Very high11 Ų1135.5 Ų35.56%0.05919%0.192CC..  trans-64.1159.1166.970.8-26.7000111.2Q308 G309 T310 Q311 W351N306-Q308 PolarHBondContact ND2-OE1 3.4Å; N306-Q308 PolarHBondContact O-N 2.87Å; N306-Q308 VanDerWaalsContact O-N 3.11Å; N306-G309 PolarHBondContact O-N 3.04Å; N306-G309 PolarHBondContact OD1-N 3.18Å; N306-T310 PolarHBondContact ND2-OG1 3.14Å; N306-T310 PolarHBondContact OD1-N 3.01Å; N306-Q311 PolarHBondContact N-O 2.62Å; N306-Q311 PolarHBondContact OD1-N 2.86Å; N306-Q311 PolarHBondContact OD1-O 2.84Å; N306-W351 HydrophobicContact CB-CD2 3.71Å; N306-W351 HydrophobicContact CB-CE3 3.71Å; N306-W351 HydrophobicContact CB-CG 4.37Å; N306-W351 HydrophobicContact CB-CH2 3.83Å; N306-W351 HydrophobicContact CB-CZ2 3.83Å; N306-W351 HydrophobicContact CB-CZ3 3.76Å
307P97.7Very high98Very high75 Ų7538.2 Ų38.249%0.48720%0.201SC..THydrogen-bonded Turntrans-56.5-30-178.8-27.436.4000114.3G309 P353P307-G309 VanDerWaalsContact C-N 3.27Å; P307-G309 PolarHBondContact O-N 3.4Å; P307-P353 WeakPolarHBondContact CG-O 3.36Å
308Q95.5Very high98.1Very high110 Ų11033.3 Ų33.351%0.51417%0.174SC..THydrogen-bonded Turntrans-77.7-8.2179.4-62.675.821.400113.5N306 T310 S354N306-Q308 PolarHBondContact ND2-OE1 3.4Å; N306-Q308 PolarHBondContact O-N 2.87Å; N306-Q308 VanDerWaalsContact O-N 3.11Å; Q308-T310 VanDerWaalsContact C-N 3.33Å; Q308-T310 HydrophobicContact CB-CG2 4.27Å; Q308-T310 PolarHBondContact O-N 2.74Å; Q308-S354 PolarHBondContact NE2-O 3.13Å
309G97.2Very high98.2Very high21 Ų2133.7 Ų33.722%0.21617%0.173CC..SBendtrans74.520178.300000114.3C305 N306 P307 P330C305-G309 WeakPolarHBondContact SG-CA 3.4Å; N306-G309 PolarHBondContact O-N 3.04Å; N306-G309 PolarHBondContact OD1-N 3.18Å; P307-G309 VanDerWaalsContact C-N 3.27Å; P307-G309 PolarHBondContact O-N 3.4Å; G309-P330 WeakPolarHBondContact O-CG 3.46Å
310T97.4Very high98.3Very high70 Ų7039.3 Ų39.343%0.42920%0.202SC..SBendtrans-111.1-18.7-170.457.60000114.3N306 Q308 P330N306-T310 PolarHBondContact ND2-OG1 3.14Å; N306-T310 PolarHBondContact OD1-N 3.01Å; Q308-T310 VanDerWaalsContact C-N 3.33Å; Q308-T310 HydrophobicContact CB-CG2 4.27Å; Q308-T310 PolarHBondContact O-N 2.74Å; T310-P330 VanDerWaalsContact O-CD 3.24Å; T310-P330 WeakPolarHBondContact O-CD 3.47Å
311Q98.7Very high98.3Very high59 Ų5935 Ų3528%0.27619%0.188SC..  trans-138.3123.3-176.7-63.3-66.4-3100110.1C305 N306 W351C305-Q311 CarbonylContact C-O 3.51Å; C305-Q311 VanDerWaalsContact CA-O 3.3Å; C305-Q311 WeakPolarHBondContact CA-O 3.29Å; C305-Q311 PolarHBondContact SG-O 3.47Å; C305-Q311 VanDerWaalsContact SG-O 3.4Å; N306-Q311 PolarHBondContact N-O 2.62Å; N306-Q311 PolarHBondContact OD1-N 2.86Å; N306-Q311 PolarHBondContact OD1-O 2.84Å; Q311-W351 HydrophobicContact CB-CH2 4.11Å; Q311-W351 HydrophobicContact CB-CZ2 4.16Å
312I98.9Very high98.3Very high0 Ų036.7 Ų36.70%020%0.197CC..EExtended strand (participates in β ladder)trans-97.7123.2170-56.9163.3000107.8V223 A229 L245 I247 L284 V303 C305 L327 I328 P330V223-I312 HydrophobicContact CG2-CD1 3.88Å; V223-I312 HydrophobicContact CG2-CG1 3.99Å; A229-I312 HydrophobicContact CB-CD1 3.94Å; A229-I312 HydrophobicContact CB-CG2 4.23Å; L245-I312 HydrophobicContact CD1-CG2 4.36Å; L245-I312 HydrophobicContact CD2-CB 4.49Å; L245-I312 HydrophobicContact CD2-CG2 4.01Å; I247-I312 HydrophobicContact CD1-CD1 4.26Å; L284-I312 HydrophobicContact CD1-CD1 3.82Å; V303-I312 HydrophobicContact CB-CG2 4.26Å; C305-I312 HydrophobicContact CB-CG1 4.5Å; I312-L327 CarbonylContact O-C 3.49Å; I312-L327 WeakPolarHBondContact O-CA 3.31Å; I312-I328 HydrophobicContact CB-CG2 4.1Å; I312-I328 PolarHBondContact N-O 2.89Å; I312-I328 PolarHBondContact O-N 3.13Å; I312-P330 HydrophobicContact CD1-CB 4Å; I312-P330 HydrophobicContact CD1-CG 3.96Å; I312-P330 HydrophobicContact CG1-CG 4Å
313A98.9Very high98.4Very high0 Ų036 Ų360%019%0.194CC..EExtended strand (participates in β ladder)trans-95.6145.6173.900000111.5V303 R304 L325 W326 L327 F349 W351 L358V303-A313 WeakPolarHBondContact CA-O 3.39Å; R304-A313 PolarHBondContact N-O 3.04Å; R304-A313 PolarHBondContact O-N 2.88Å; A313-L325 HydrophobicContact CB-CD2 4.47Å; A313-W326 VanDerWaalsContact CA-O 3.28Å; A313-W326 WeakPolarHBondContact CA-O 3.4Å; A313-L327 HydrophobicContact CB-CD2 3.5Å; A313-L327 VanDerWaalsContact CB-CD2 3.5Å; A313-F349 VanDerWaalsContact C-CZ 3.49Å; A313-F349 HydrophobicContact CB-CD2 4.41Å; A313-F349 HydrophobicContact CB-CE2 3.4Å; A313-F349 HydrophobicContact CB-CZ 3.77Å; A313-F349 WeakPolarHBondContact O-CZ 3.32Å; A313-W351 HydrophobicContact CB-CZ2 3.78Å; A313-L358 HydrophobicContact CB-CD2 3.61Å
314F98.9Very high98.4Very high0 Ų036 Ų360%019%0.194CC..EExtended strand (participates in β ladder)trans-158.616917752.1-86000110.1L245 T285 L295 V303 M316 W326 I328 P335L245-F314 HydrophobicContact CD2-CD1 3.92Å; L245-F314 HydrophobicContact CD2-CE1 3.98Å; T285-F314 HydrophobicContact CG2-CE2 4.34Å; T285-F314 HydrophobicContact CG2-CZ 3.99Å; L295-F314 HydrophobicContact CD1-CD2 3.97Å; L295-F314 HydrophobicContact CD1-CE2 4.25Å; L295-F314 HydrophobicContact CD2-CB 3.75Å; L295-F314 HydrophobicContact CD2-CD2 3.98Å; L295-F314 HydrophobicContact CD2-CG 3.99Å; L295-F314 HydrophobicContact CG-CB 4.29Å; L295-F314 HydrophobicContact CG-CD2 3.74Å; L295-F314 HydrophobicContact CG-CG 4.27Å; V303-F314 HydrophobicContact CG1-CB 4.22Å; F314-M316 HydrophobicContact CD2-CG 4Å; F314-M316 HydrophobicContact CD2-SD 4.12Å; F314-M316 HydrophobicContact CE2-CG 3.98Å; F314-M316 HydrophobicContact CE2-SD 3.51Å; F314-M316 VanDerWaalsContact CE2-SD 3.51Å; F314-W326 HydrophobicContact CD2-CB 3.94Å; F314-W326 HydrophobicContact CE1-CB 4.38Å; F314-W326 HydrophobicContact CE2-CB 3.44Å; F314-W326 VanDerWaalsContact CE2-CB 3.44Å; F314-W326 HydrophobicContact CE2-CG 4.21Å; F314-W326 HydrophobicContact CZ-CB 3.71Å; F314-W326 PolarHBondContact N-O 3.2Å; F314-W326 PolarHBondContact O-N 3.12Å; F314-I328 HydrophobicContact CD1-CG2 4.36Å; F314-I328 HydrophobicContact CE1-CB 3.88Å; F314-I328 HydrophobicContact CE1-CG2 3.53Å; F314-I328 HydrophobicContact CZ-CB 4.32Å; F314-I328 HydrophobicContact CZ-CG2 4.33Å; F314-P335 HydrophobicContact CZ-CB 4.05Å; F314-P335 HydrophobicContact CZ-CG 4.28Å
315L98.9Very high98.4Very high0 Ų035 Ų350%019%0.19CC..EExtended strand (participates in β ladder)trans-105.2132.6178.6-58.8179.7000111.8L295 V296 P299 H301 V323 Q324 L325 I345 F349L295-L315 WeakPolarHBondContact CA-O 3.24Å; V296-L315 HydrophobicContact CG2-CB 3.48Å; V296-L315 VanDerWaalsContact CG2-CB 3.48Å; V296-L315 HydrophobicContact CG2-CD1 4.44Å; V296-L315 PolarHBondContact N-O 3.09Å; P299-L315 HydrophobicContact CG-CD1 3.77Å; H301-L315 HydrophobicContact CB-CD1 3.87Å; H301-L315 HydrophobicContact CB-CG 4.29Å; H301-L315 PolarHBondContact NE2-N 2.87Å; H301-L315 VanDerWaalsContact NE2-N 3.1Å; L315-V323 HydrophobicContact CB-CG1 3.95Å; L315-V323 HydrophobicContact CD1-CG1 4.21Å; L315-V323 HydrophobicContact CD2-CG1 4.44Å; L315-V323 HydrophobicContact CG-CG1 4.43Å; L315-Q324 WeakPolarHBondContact CA-O 3.13Å; L315-Q324 WeakPolarHBondContact CD2-O 3.29Å; L315-L325 HydrophobicContact CD2-CD2 3.73Å; L315-L325 HydrophobicContact CD2-CG 3.92Å; L315-I345 HydrophobicContact CD1-CG2 4.22Å; L315-I345 HydrophobicContact CD2-CB 4.46Å; L315-I345 HydrophobicContact CD2-CD1 4.02Å; L315-I345 HydrophobicContact CD2-CG2 4.14Å; L315-F349 HydrophobicContact CD1-CD1 4.23Å; L315-F349 HydrophobicContact CD2-CD1 3.89Å; L315-F349 HydrophobicContact CD2-CE1 4.06Å; L315-F349 HydrophobicContact CG-CD1 3.89Å; L315-F349 HydrophobicContact CG-CE1 3.81Å
316M98.7Very high98.4Very high2 Ų234.7 Ų34.71%0.0119%0.187CC..EExtended strand (participates in β ladder)trans-142.5156.3174.2-84.5-179.553.200110.2T287 R290 L295 F314 Q324 W326T287-M316 HydrophobicContact CG2-CE 3.46Å; T287-M316 VanDerWaalsContact CG2-CE 3.46Å; T287-M316 HydrophobicContact CG2-SD 3.71Å; R290-M316 VanDerWaalsContact NE-CE 3.34Å; L295-M316 HydrophobicContact CB-CG 4.5Å; L295-M316 HydrophobicContact CD1-CG 3.94Å; L295-M316 HydrophobicContact CD1-SD 3.91Å; L295-M316 HydrophobicContact CG-CG 4.05Å; F314-M316 HydrophobicContact CD2-CG 4Å; F314-M316 HydrophobicContact CD2-SD 4.12Å; F314-M316 HydrophobicContact CE2-CG 3.98Å; F314-M316 HydrophobicContact CE2-SD 3.51Å; F314-M316 VanDerWaalsContact CE2-SD 3.51Å; M316-Q324 PolarHBondContact N-O 2.98Å; M316-Q324 PolarHBondContact O-N 3.19Å; M316-W326 HydrophobicContact CB-CD2 4.41Å; M316-W326 HydrophobicContact CB-CG 4.1Å; M316-W326 PolarHBondContact O-NE1 2.83Å
317R98.8Very high98.4Very high71 Ų7134.2 Ų34.227%0.26818%0.184SC..EExtended strand (participates in β ladder)trans-76.2135.8169-70.9-176.2-172.2-72.8-6.1110.9Y292 V296 G321 I322 V323 D344Y292-R317 HydrophobicContact CD2-CB 4.48Å; Y292-R317 HydrophobicContact CG-CB 4.05Å; V296-R317 HydrophobicContact CG1-CG 3.88Å; R317-G321 VanDerWaalsContact CD-O 3.28Å; R317-G321 WeakPolarHBondContact CD-O 3.41Å; R317-G321 PolarHBondContact NH1-O 3.38Å; R317-I322 CarbonylContact C-O 3.53Å; R317-I322 VanDerWaalsContact CA-O 3.26Å; R317-I322 WeakPolarHBondContact CA-O 3.38Å; R317-V323 HydrophobicContact CG-CG2 4.11Å; R317-D344 IonicContact NH1-OD1 3.66Å; R317-D344 PolarHBondContact NH1-OD1 2.86Å; R317-D344 IonicContact NH1-OD2 2.82Å; R317-D344 PolarHBondContact NH1-OD2 2.97Å
318D98.7Very high98.5Very high8 Ų830.8 Ų30.84%0.04316%0.162CC..  trans-73.6-177.1166.568.123.7000111.6Y292 N320 G321 I322 Q324Y292-D318 VanDerWaalsContact CD2-O 3.31Å; Y292-D318 WeakPolarHBondContact CD2-O 3.43Å; D318-N320 PolarHBondContact O-N 3.03Å; D318-N320 WeakPolarHBondContact OD1-CA 3.44Å; D318-N320 WeakPolarHBondContact OD1-CB 3.25Å; D318-N320 PolarHBondContact OD1-N 2.85Å; D318-G321 PolarHBondContact O-N 2.95Å; D318-G321 PolarHBondContact OD1-N 2.94Å; D318-G321 VanDerWaalsContact OD1-N 3.14Å; D318-I322 PolarHBondContact N-O 3.07Å; D318-I322 PolarHBondContact OD1-N 3.05Å; D318-Q324 HydrophobicContact CB-CG 3.96Å; D318-Q324 PolarHBondContact OD2-NE2 2.91Å
319D98.1Very high98.6Very high110 Ų11027 Ų2759%0.58815%0.148SC*.THydrogen-bonded Turntrans-70.8-13.6-176.4-65.2-4.3000113.1R290 G321R290-D319 IonicContact CZ-OD1 3.31Å; R290-D319 IonicContact NH2-OD1 3.69Å; R290-D319 PolarHBondContact NH2-OD1 2.94Å; D319-G321 VanDerWaalsContact C-N 3.32Å
320N98.2Very high98.7Very high132 Ų13226.3 Ų26.371%0.70614%0.139SC*.THydrogen-bonded Turntrans-91.92.1171-59.3-56.8000112.2D318 I322D318-N320 PolarHBondContact O-N 3.03Å; D318-N320 WeakPolarHBondContact OD1-CA 3.44Å; D318-N320 WeakPolarHBondContact OD1-CB 3.25Å; D318-N320 PolarHBondContact OD1-N 2.85Å; N320-I322 VanDerWaalsContact C-N 3.35Å; N320-I322 HydrophobicContact CB-CG1 4.29Å
321G98.4Very high98.7Very high7 Ų729.8 Ų29.87%0.07215%0.151CC..SBendtrans80.213.4-179.100000113.8Y292 R317 D318 D319Y292-G321 VanDerWaalsContact CE2-N 3.25Å; R317-G321 VanDerWaalsContact CD-O 3.28Å; R317-G321 WeakPolarHBondContact CD-O 3.41Å; R317-G321 PolarHBondContact NH1-O 3.38Å; D318-G321 PolarHBondContact O-N 2.95Å; D318-G321 PolarHBondContact OD1-N 2.94Å; D318-G321 VanDerWaalsContact OD1-N 3.14Å; D319-G321 VanDerWaalsContact C-N 3.32Å
322I98.8Very high98.6Very high39 Ų3928 Ų2820%0.215%0.148CC..  trans-90.9134.5-179.2-54.5-58.2000110.3R317 D318 N320 Q324 T343 D344R317-I322 CarbonylContact C-O 3.53Å; R317-I322 VanDerWaalsContact CA-O 3.26Å; R317-I322 WeakPolarHBondContact CA-O 3.38Å; D318-I322 PolarHBondContact N-O 3.07Å; D318-I322 PolarHBondContact OD1-N 3.05Å; N320-I322 VanDerWaalsContact C-N 3.35Å; N320-I322 HydrophobicContact CB-CG1 4.29Å; I322-Q324 PolarHBondContact O-N 3.46Å; I322-T343 WeakPolarHBondContact CG2-O 3.29Å; I322-D344 VanDerWaalsContact CA-OD1 3.31Å; I322-D344 WeakPolarHBondContact CA-OD1 3.38Å
323V98.9Very high98.5Very high0 Ų030.5 Ų30.50%017%0.174CC..EExtended strand (participates in β ladder)trans-70118.9177.2-176.30000110.3V296 L315 R317 D344 I345V296-V323 HydrophobicContact CG1-CG2 4.14Å; V296-V323 HydrophobicContact CG2-CG1 3.86Å; V296-V323 HydrophobicContact CG2-CG2 4.49Å; L315-V323 HydrophobicContact CB-CG1 3.95Å; L315-V323 HydrophobicContact CD1-CG1 4.21Å; L315-V323 HydrophobicContact CD2-CG1 4.44Å; L315-V323 HydrophobicContact CG-CG1 4.43Å; R317-V323 HydrophobicContact CG-CG2 4.11Å; V323-D344 HydrophobicContact CB-CB 4.03Å; V323-D344 HydrophobicContact CG2-CB 4.1Å; V323-D344 PolarHBondContact N-OD1 2.64Å; V323-I345 HydrophobicContact CG1-CB 4.26Å; V323-I345 PolarHBondContact O-N 2.57Å; V323-I345 VanDerWaalsContact O-N 3.07Å
324Q98.9Very high98.5Very high0 Ų038.7 Ų38.70%021%0.212CC..EExtended strand (participates in β ladder)trans-123163.1179.9-55.5-66.2-9.500111.3L315 M316 D318 I322 Q337 T339 N341L315-Q324 WeakPolarHBondContact CA-O 3.13Å; L315-Q324 WeakPolarHBondContact CD2-O 3.29Å; M316-Q324 PolarHBondContact N-O 2.98Å; M316-Q324 PolarHBondContact O-N 3.19Å; D318-Q324 HydrophobicContact CB-CG 3.96Å; D318-Q324 PolarHBondContact OD2-NE2 2.91Å; I322-Q324 PolarHBondContact O-N 3.46Å; Q324-Q337 HydrophobicContact CB-CG 4.39Å; Q324-T339 WeakPolarHBondContact CB-OG1 3.31Å; Q324-T339 VanDerWaalsContact CD-O 3.29Å; Q324-T339 WeakPolarHBondContact CG-O 3.44Å; Q324-T339 PolarHBondContact OE1-O 2.81Å; Q324-T339 VanDerWaalsContact OE1-O 3.07Å; Q324-T339 PolarHBondContact OE1-OG1 3.49Å; Q324-N341 VanDerWaalsContact NE2-N 3.11Å; Q324-N341 PolarHBondContact NE2-O 3.19Å; Q324-N341 PolarHBondContact OE1-ND2 3.07Å
325L98.9Very high98.4Very high0 Ų040.1 Ų40.10%022%0.221CC..EExtended strand (participates in β ladder)trans-77.4136.2162.9-84.6164.5000110.1A313 L315 L338 T339 I345 F349 L358 F360 A369A313-L325 HydrophobicContact CB-CD2 4.47Å; L315-L325 HydrophobicContact CD2-CD2 3.73Å; L315-L325 HydrophobicContact CD2-CG 3.92Å; L325-L338 HydrophobicContact CB-CB 4.13Å; L325-L338 HydrophobicContact CB-CD2 4.17Å; L325-L338 HydrophobicContact CD1-CD2 4.44Å; L325-L338 WeakPolarHBondContact O-CA 3.43Å; L325-L338 WeakPolarHBondContact O-CB 3.2Å; L325-L338 PolarHBondContact O-N 2.79Å; L325-T339 HydrophobicContact CB-CG2 4.03Å; L325-T339 HydrophobicContact CD1-CG2 4.15Å; L325-T339 PolarHBondContact N-OG1 2.88Å; L325-T339 PolarHBondContact O-N 3.2Å; L325-I345 HydrophobicContact CB-CD1 4.2Å; L325-I345 HydrophobicContact CD1-CD1 4.08Å; L325-I345 HydrophobicContact CG-CD1 3.67Å; L325-F349 HydrophobicContact CD2-CD1 3.81Å; L325-F349 HydrophobicContact CD2-CD2 3.8Å; L325-F349 HydrophobicContact CD2-CE1 3.95Å; L325-F349 HydrophobicContact CD2-CE2 3.94Å; L325-F349 HydrophobicContact CD2-CG 3.76Å; L325-F349 HydrophobicContact CD2-CZ 4.03Å; L325-L358 HydrophobicContact CD1-CB 4.09Å; L325-L358 HydrophobicContact CD1-CD2 4.43Å; L325-L358 HydrophobicContact CD2-CD2 4.18Å; L325-F360 HydrophobicContact CD1-CD1 3.6Å; L325-F360 HydrophobicContact CD1-CE1 3.49Å; L325-F360 VanDerWaalsContact CD1-CE1 3.49Å; L325-F360 HydrophobicContact CD1-CG 4.49Å; L325-F360 HydrophobicContact CD1-CZ 4.29Å; L325-A369 HydrophobicContact CD1-CB 4.33Å
326W98.9Very high98.4Very high13 Ų1344.3 Ų44.35%0.04924%0.237CC..EExtended strand (participates in β ladder)trans-127.9147.4174.1-68.170.8000109.4A313 F314 M316 P335 R336 Q337A313-W326 VanDerWaalsContact CA-O 3.28Å; A313-W326 WeakPolarHBondContact CA-O 3.4Å; F314-W326 HydrophobicContact CD2-CB 3.94Å; F314-W326 HydrophobicContact CE1-CB 4.38Å; F314-W326 HydrophobicContact CE2-CB 3.44Å; F314-W326 VanDerWaalsContact CE2-CB 3.44Å; F314-W326 HydrophobicContact CE2-CG 4.21Å; F314-W326 HydrophobicContact CZ-CB 3.71Å; F314-W326 PolarHBondContact N-O 3.2Å; F314-W326 PolarHBondContact O-N 3.12Å; M316-W326 HydrophobicContact CB-CD2 4.41Å; M316-W326 HydrophobicContact CB-CG 4.1Å; M316-W326 PolarHBondContact O-NE1 2.83Å; W326-P335 HydrophobicContact CE3-CB 3.66Å; W326-P335 HydrophobicContact CZ3-CB 4.18Å; W326-R336 CarbonylContact C-O 3.55Å; W326-R336 VanDerWaalsContact CA-O 3.32Å; W326-R336 WeakPolarHBondContact CA-O 3.18Å; W326-Q337 HydrophobicContact CD2-CB 4Å; W326-Q337 HydrophobicContact CD2-CG 4.43Å; W326-Q337 HydrophobicContact CE3-CB 3.91Å; W326-Q337 VanDerWaalsContact CE3-N 3.26Å; W326-Q337 HydrophobicContact CH2-CB 3.69Å; W326-Q337 HydrophobicContact CH2-CG 4.34Å; W326-Q337 HydrophobicContact CZ2-CB 3.77Å; W326-Q337 HydrophobicContact CZ2-CG 3.94Å; W326-Q337 HydrophobicContact CZ3-CB 3.77Å
327L98.9Very high98.4Very high2 Ų246.3 Ų46.31%0.0125%0.246CC..EExtended strand (participates in β ladder)trans-120144.6176.7-56.5-175.8000110.7I312 A313 P335 R336 L338 W351I312-L327 CarbonylContact O-C 3.49Å; I312-L327 WeakPolarHBondContact O-CA 3.31Å; A313-L327 HydrophobicContact CB-CD2 3.5Å; A313-L327 VanDerWaalsContact CB-CD2 3.5Å; L327-P335 WeakPolarHBondContact O-CA 3.3Å; L327-R336 PolarHBondContact N-O 3.32Å; L327-R336 PolarHBondContact O-N 3.27Å; L327-L338 HydrophobicContact CD1-CD1 4.21Å; L327-L338 HydrophobicContact CD1-CD2 4.19Å; L327-L338 HydrophobicContact CD2-CD2 4.33Å; L327-L338 HydrophobicContact CG-CB 4.24Å; L327-L338 HydrophobicContact CG-CD2 4.23Å; L327-W351 HydrophobicContact CD1-CH2 4.18Å; L327-W351 HydrophobicContact CD2-CH2 3.87Å; L327-W351 HydrophobicContact CD2-CZ2 3.66Å
328I98.8Very high98.4Very high2 Ų243 Ų431%0.0123%0.234CC..EExtended strand (participates in β ladder)trans-140.1150.1170.1-164.8171.8000110.3L245 L284 T285 I312 F314 G333 P335L245-I328 HydrophobicContact CD2-CG2 3.52Å; L284-I328 HydrophobicContact CB-CD1 4.11Å; L284-I328 WeakPolarHBondContact O-CD1 3.32Å; T285-I328 HydrophobicContact CG2-CD1 4.15Å; I312-I328 HydrophobicContact CB-CG2 4.1Å; I312-I328 PolarHBondContact N-O 2.89Å; I312-I328 PolarHBondContact O-N 3.13Å; F314-I328 HydrophobicContact CD1-CG2 4.36Å; F314-I328 HydrophobicContact CE1-CB 3.88Å; F314-I328 HydrophobicContact CE1-CG2 3.53Å; F314-I328 HydrophobicContact CZ-CB 4.32Å; F314-I328 HydrophobicContact CZ-CG2 4.33Å; I328-G333 VanDerWaalsContact CD1-O 3.3Å; I328-G333 WeakPolarHBondContact CD1-O 3.41Å; I328-P335 HydrophobicContact CD1-CG 4.18Å
329S98.7Very high98.4Very high32 Ų3242.6 Ų42.622%0.22423%0.232CC..  trans-67.6140.4169165.50000110.6Q331 G332S329-Q331 PolarHBondContact O-N 2.95Å; S329-Q331 VanDerWaalsContact O-N 3.13Å; S329-Q331 WeakPolarHBondContact OG-CB 3.39Å; S329-Q331 PolarHBondContact OG-N 2.83Å; S329-Q331 PolarHBondContact OG-OE1 2.95Å; S329-G332 WeakPolarHBondContact O-CA 3.35Å; S329-G332 PolarHBondContact O-N 2.85Å
330P98.6Very high98.4Very high5 Ų543.6 Ų43.63%0.03223%0.233CC..THydrogen-bonded Turntrans-56.4-23.9169.1-23.531.4000114.1V223 I247 R282 G309 T310 I312 G332V223-P330 HydrophobicContact CG1-CB 3.9Å; V223-P330 HydrophobicContact CG1-CG 3.69Å; I247-P330 HydrophobicContact CD1-CB 3.89Å; R282-P330 PolarHBondContact NH2-O 3.3Å; G309-P330 WeakPolarHBondContact O-CG 3.46Å; T310-P330 VanDerWaalsContact O-CD 3.24Å; T310-P330 WeakPolarHBondContact O-CD 3.47Å; I312-P330 HydrophobicContact CD1-CB 4Å; I312-P330 HydrophobicContact CD1-CG 3.96Å; I312-P330 HydrophobicContact CG1-CG 4Å; P330-G332 PolarHBondContact O-N 3.42Å
331Q97.9Very high98.5Very high144 Ų14438.4 Ų38.467%0.67321%0.205SC*.THydrogen-bonded Turntrans-75.5-12.3175.7-67.568.247.700112R282 S329R282-Q331 PolarHBondContact NH1-O 2.98Å; S329-Q331 PolarHBondContact O-N 2.95Å; S329-Q331 VanDerWaalsContact O-N 3.13Å; S329-Q331 WeakPolarHBondContact OG-CB 3.39Å; S329-Q331 PolarHBondContact OG-N 2.83Å; S329-Q331 PolarHBondContact OG-OE1 2.95Å
332G97.1Very high98.5Very high21 Ų2147.5 Ų47.522%0.21624%0.242CC..  trans96.7-165.6-175.400000112.5S329 P330S329-G332 WeakPolarHBondContact O-CA 3.35Å; S329-G332 PolarHBondContact O-N 2.85Å; P330-G332 PolarHBondContact O-N 3.42Å
333G97Very high98.4Very high53 Ų5348.3 Ų48.355%0.54625%0.249SC..  trans107.5-168.2-171.300000111.6I328I328-G333 VanDerWaalsContact CD1-O 3.3Å; I328-G333 WeakPolarHBondContact CD1-O 3.41Å
334E97.6Very high98.4Very high172 Ų17251.1 Ų51.180%0.80426%0.264SS*.PPolyproline II helixtrans-79.1132.3-177.3-66.8-56.7136.500111.7R336E334-R336 PolarHBondContact O-N 2.92Å
335P98.6Very high98.4Very high29 Ų2951.1 Ų51.119%0.18826%0.264CS..PPolyproline II helixtrans-54.8135.1166.2-28.537.5000112.3T285 F314 W326 L327 I328T285-P335 HydrophobicContact CG2-CG 3.97Å; F314-P335 HydrophobicContact CZ-CB 4.05Å; F314-P335 HydrophobicContact CZ-CG 4.28Å; W326-P335 HydrophobicContact CE3-CB 3.66Å; W326-P335 HydrophobicContact CZ3-CB 4.18Å; L327-P335 WeakPolarHBondContact O-CA 3.3Å; I328-P335 HydrophobicContact CD1-CG 4.18Å
336R98.4Very high98.4Very high89 Ų8954.1 Ų54.134%0.33628%0.278SS..EExtended strand (participates in β ladder)trans-101.2121.1170.3-178.3175.472.2109.8-9.1109.6W326 L327 E334 L338 A371 Q372W326-R336 CarbonylContact C-O 3.55Å; W326-R336 VanDerWaalsContact CA-O 3.32Å; W326-R336 WeakPolarHBondContact CA-O 3.18Å; L327-R336 PolarHBondContact N-O 3.32Å; L327-R336 PolarHBondContact O-N 3.27Å; E334-R336 PolarHBondContact O-N 2.92Å; R336-L338 PolarHBondContact O-N 2.9Å; R336-A371 PolarHBondContact NH2-O 2.86Å; R336-Q372 PolarHBondContact NH1-O 2.81Å
337Q98.7Very high98.4Very high43 Ų4353.5 Ų53.520%0.20128%0.276CS..EExtended strand (participates in β ladder)trans-63.2120.3166.9-175.1172.2-2000108.9Q324 W326 T339Q324-Q337 HydrophobicContact CB-CG 4.39Å; W326-Q337 HydrophobicContact CD2-CB 4Å; W326-Q337 HydrophobicContact CD2-CG 4.43Å; W326-Q337 HydrophobicContact CE3-CB 3.91Å; W326-Q337 VanDerWaalsContact CE3-N 3.26Å; W326-Q337 HydrophobicContact CH2-CB 3.69Å; W326-Q337 HydrophobicContact CH2-CG 4.34Å; W326-Q337 HydrophobicContact CZ2-CB 3.77Å; W326-Q337 HydrophobicContact CZ2-CG 3.94Å; W326-Q337 HydrophobicContact CZ3-CB 3.77Å; Q337-T339 VanDerWaalsContact CG-O 3.23Å; Q337-T339 WeakPolarHBondContact CG-O 3.31Å; Q337-T339 PolarHBondContact NE2-O 3.46Å
338L98.8Very high98.4Very high1 Ų153.5 Ų53.51%0.00528%0.276CS..  trans-87.2-60.8178.8179.463.8000110.1L325 L327 R336 H340 L358 A369 A371 G374L325-L338 HydrophobicContact CB-CB 4.13Å; L325-L338 HydrophobicContact CB-CD2 4.17Å; L325-L338 HydrophobicContact CD1-CD2 4.44Å; L325-L338 WeakPolarHBondContact O-CA 3.43Å; L325-L338 WeakPolarHBondContact O-CB 3.2Å; L325-L338 PolarHBondContact O-N 2.79Å; L327-L338 HydrophobicContact CD1-CD1 4.21Å; L327-L338 HydrophobicContact CD1-CD2 4.19Å; L327-L338 HydrophobicContact CD2-CD2 4.33Å; L327-L338 HydrophobicContact CG-CB 4.24Å; L327-L338 HydrophobicContact CG-CD2 4.23Å; R336-L338 PolarHBondContact O-N 2.9Å; L338-H340 PolarHBondContact O-ND1 2.87Å; L338-L358 HydrophobicContact CD2-CD1 3.65Å; L338-A369 HydrophobicContact CD2-CB 4.42Å; L338-A371 WeakPolarHBondContact CD1-O 3.27Å; L338-G374 VanDerWaalsContact O-CA 3.25Å; L338-G374 WeakPolarHBondContact O-CA 3.37Å
339T98.9Very high98.4Very high0 Ų053.5 Ų53.50%028%0.276CS..  trans-93.4151.5-176.559.50000111.6Q324 L325 Q337 N341 F360 A369 V376Q324-T339 WeakPolarHBondContact CB-OG1 3.31Å; Q324-T339 VanDerWaalsContact CD-O 3.29Å; Q324-T339 WeakPolarHBondContact CG-O 3.44Å; Q324-T339 PolarHBondContact OE1-O 2.81Å; Q324-T339 VanDerWaalsContact OE1-O 3.07Å; Q324-T339 PolarHBondContact OE1-OG1 3.49Å; L325-T339 HydrophobicContact CB-CG2 4.03Å; L325-T339 HydrophobicContact CD1-CG2 4.15Å; L325-T339 PolarHBondContact N-OG1 2.88Å; L325-T339 PolarHBondContact O-N 3.2Å; Q337-T339 VanDerWaalsContact CG-O 3.23Å; Q337-T339 WeakPolarHBondContact CG-O 3.31Å; Q337-T339 PolarHBondContact NE2-O 3.46Å; T339-N341 PolarHBondContact OG1-ND2 3.41Å; T339-F360 HydrophobicContact CG2-CZ 4.28Å; T339-A369 HydrophobicContact CG2-CB 3.61Å; T339-V376 HydrophobicContact CG2-CG2 3.87Å
340H98.6Very high98.4Very high132 Ų13252.5 Ų52.561%0.61127%0.268SS*.  trans-130.948.8-178.5-61.167.7000109.3L338L338-H340 PolarHBondContact O-ND1 2.87Å
341N98.6Very high98.4Very high22 Ų2253.4 Ų53.412%0.11827%0.271CS..  trans-70.2155.2-176.3-57.6-36.2000111.3Q324 T339 T343 L362Q324-N341 VanDerWaalsContact NE2-N 3.11Å; Q324-N341 PolarHBondContact NE2-O 3.19Å; Q324-N341 PolarHBondContact OE1-ND2 3.07Å; T339-N341 PolarHBondContact OG1-ND2 3.41Å; N341-T343 WeakPolarHBondContact CB-O 3.27Å; N341-L362 HydrophobicContact CB-CD1 4.16Å; N341-L362 HydrophobicContact CB-CD2 4.31Å
342K98.2Very high98.4Very high199 Ų19946.8 Ų46.887%0.86524%0.24SC*.SBendtrans-84.2-15.4174.6-64.5-178.6-177.8174.60113.3
343T98.6Very high98.4Very high55 Ų5548 Ų4834%0.33724%0.244SC..SBendtrans-130.5157.7-176.1500000109.7I322 N341 D363I322-T343 WeakPolarHBondContact CG2-O 3.29Å; N341-T343 WeakPolarHBondContact CB-O 3.27Å; T343-D363 WeakPolarHBondContact CB-OD1 3.36Å; T343-D363 WeakPolarHBondContact CG2-OD1 3.41Å; T343-D363 PolarHBondContact OG1-OD1 2.94Å
344D98.8Very high98.4Very high60 Ų6047.3 Ų47.332%0.32123%0.231SC..  trans-62.6135.5-179-73.8-20000110.6R317 I322 V323 Q346R317-D344 IonicContact NH1-OD1 3.66Å; R317-D344 PolarHBondContact NH1-OD1 2.86Å; R317-D344 IonicContact NH1-OD2 2.82Å; R317-D344 PolarHBondContact NH1-OD2 2.97Å; I322-D344 VanDerWaalsContact CA-OD1 3.31Å; I322-D344 WeakPolarHBondContact CA-OD1 3.38Å; V323-D344 HydrophobicContact CB-CB 4.03Å; V323-D344 HydrophobicContact CG2-CB 4.1Å; V323-D344 PolarHBondContact N-OD1 2.64Å; D344-Q346 WeakPolarHBondContact O-CG 3.36Å; D344-Q346 PolarHBondContact O-N 2.64Å
345I98.8Very high98.5Very high0 Ų039.6 Ų39.60%020%0.197CC..  trans-58.3133.6158.2-67.2179.7000108.4P299 L315 V323 L325 F360 L362P299-I345 VanDerWaalsContact CD-O 3.29Å; P299-I345 WeakPolarHBondContact CD-O 3.48Å; P299-I345 VanDerWaalsContact CG-O 3.32Å; P299-I345 WeakPolarHBondContact CG-O 3.43Å; L315-I345 HydrophobicContact CD1-CG2 4.22Å; L315-I345 HydrophobicContact CD2-CB 4.46Å; L315-I345 HydrophobicContact CD2-CD1 4.02Å; L315-I345 HydrophobicContact CD2-CG2 4.14Å; V323-I345 HydrophobicContact CG1-CB 4.26Å; V323-I345 PolarHBondContact O-N 2.57Å; V323-I345 VanDerWaalsContact O-N 3.07Å; L325-I345 HydrophobicContact CB-CD1 4.2Å; L325-I345 HydrophobicContact CD1-CD1 4.08Å; L325-I345 HydrophobicContact CG-CD1 3.67Å; I345-F360 HydrophobicContact CB-CD2 4.38Å; I345-F360 HydrophobicContact CD1-CD2 3.99Å; I345-F360 HydrophobicContact CD1-CE2 3.91Å; I345-F360 HydrophobicContact CD1-CG 4.39Å; I345-F360 HydrophobicContact CD1-CZ 4.28Å; I345-F360 HydrophobicContact CG1-CD2 3.84Å; I345-F360 HydrophobicContact CG1-CE2 3.84Å; I345-F360 HydrophobicContact CG2-CB 4.05Å; I345-F360 HydrophobicContact CG2-CD2 3.85Å; I345-F360 HydrophobicContact CG2-CG 4.15Å; I345-L362 HydrophobicContact CG1-CD1 4.48Å
346Q98.6Very high98.4Very high63 Ų6343.3 Ų43.329%0.29421%0.212SC..  trans-108.9-1.5-163.9-55.6175.2-72.600114.3P299 D344 V361 N364 A389P299-Q346 WeakPolarHBondContact CB-O 3.19Å; D344-Q346 WeakPolarHBondContact O-CG 3.36Å; D344-Q346 PolarHBondContact O-N 2.64Å; Q346-V361 HydrophobicContact CB-CB 4.29Å; Q346-V361 HydrophobicContact CB-CG1 4.16Å; Q346-V361 PolarHBondContact N-O 2.9Å; Q346-N364 PolarHBondContact NE2-OD1 3.15Å; Q346-A389 WeakPolarHBondContact O-CB 3.36Å
347S98.6Very high98.4Very high0 Ų040.3 Ų40.30%020%0.201CC..SBendtrans-141172-175.170.10000113.8V361 A389S347-V361 WeakPolarHBondContact OG-CB 3.41Å; S347-V361 WeakPolarHBondContact OG-CG2 3.46Å; S347-V361 PolarHBondContact OG-N 2.79Å; S347-A389 CarbonylContact C-O 3.55Å; S347-A389 VanDerWaalsContact CA-O 3.3Å; S347-A389 WeakPolarHBondContact CA-O 3.38Å; S347-A389 WeakPolarHBondContact CB-O 3.36Å
348A98Very high98.4Very high2 Ų238.3 Ų38.32%0.01719%0.191CC..  trans-57.6157.6153.100000110.6W302 A389W302-A348 HydrophobicContact CE3-CB 4.48Å; A348-A389 PolarHBondContact N-O 3.04Å
349F98.8Very high98.4Very high2 Ų238.2 Ų38.21%0.00919%0.191CC..  trans-133.1160.6-176.767.3-90.2000110.4H301 R304 A313 L315 L325 L358 G359 F360H301-F349 HydrophobicContact CB-CD1 4.33Å; H301-F349 HydrophobicContact CB-CE1 4.14Å; H301-F349 AromaticContact CD2-CE1 3.74Å; R304-F349 HydrophobicContact CB-CE2 3.87Å; R304-F349 HydrophobicContact CB-CZ 4.45Å; R304-F349 HydrophobicContact CG-CE2 4.06Å; A313-F349 VanDerWaalsContact C-CZ 3.49Å; A313-F349 HydrophobicContact CB-CD2 4.41Å; A313-F349 HydrophobicContact CB-CE2 3.4Å; A313-F349 HydrophobicContact CB-CZ 3.77Å; A313-F349 WeakPolarHBondContact O-CZ 3.32Å; L315-F349 HydrophobicContact CD1-CD1 4.23Å; L315-F349 HydrophobicContact CD2-CD1 3.89Å; L315-F349 HydrophobicContact CD2-CE1 4.06Å; L315-F349 HydrophobicContact CG-CD1 3.89Å; L315-F349 HydrophobicContact CG-CE1 3.81Å; L325-F349 HydrophobicContact CD2-CD1 3.81Å; L325-F349 HydrophobicContact CD2-CD2 3.8Å; L325-F349 HydrophobicContact CD2-CE1 3.95Å; L325-F349 HydrophobicContact CD2-CE2 3.94Å; L325-F349 HydrophobicContact CD2-CG 3.76Å; L325-F349 HydrophobicContact CD2-CZ 4.03Å; F349-L358 HydrophobicContact CD2-CD2 3.76Å; F349-L358 HydrophobicContact CE2-CD2 3.95Å; F349-G359 WeakPolarHBondContact CA-O 3.46Å; F349-G359 VanDerWaalsContact CB-O 3.27Å; F349-G359 WeakPolarHBondContact CB-O 2.97Å; F349-F360 HydrophobicContact CB-CB 3.86Å
350N98.8Very high98.4Very high10 Ų1038.2 Ų38.25%0.05319%0.191CC..EExtended strand (participates in β ladder)trans-140.1160.2170.3-75.5-74.2000111.6N27 R304 L358 G359 V392 F394N27-N350 PolarHBondContact O-ND2 3.28Å; R304-N350 WeakPolarHBondContact CD-OD1 3.49Å; R304-N350 PolarHBondContact NE-OD1 3.07Å; N350-L358 CarbonylContact O-C 3.35Å; N350-L358 VanDerWaalsContact O-CA 3.26Å; N350-L358 WeakPolarHBondContact O-CA 3.4Å; N350-G359 PolarHBondContact N-O 2.85Å; N350-G359 VanDerWaalsContact N-O 3.15Å; N350-G359 PolarHBondContact O-N 2.98Å; N350-V392 WeakPolarHBondContact CB-O 3.25Å; N350-V392 PolarHBondContact ND2-O 2.83Å; N350-F394 HydrophobicContact CB-CD2 4.38Å; N350-F394 WeakPolarHBondContact O-CE2 3.39Å
351W98.7Very high98.4Very high24 Ų2432 Ų329%0.09116%0.163CC..EExtended strand (participates in β ladder)trans-79.6141.3170.9-68.790000110.7R304 N306 Q311 A313 L327 G355 W357 L358 A371 F394R304-W351 PolarHBondContact O-NE1 3.09Å; N306-W351 HydrophobicContact CB-CD2 3.71Å; N306-W351 HydrophobicContact CB-CE3 3.71Å; N306-W351 HydrophobicContact CB-CG 4.37Å; N306-W351 HydrophobicContact CB-CH2 3.83Å; N306-W351 HydrophobicContact CB-CZ2 3.83Å; N306-W351 HydrophobicContact CB-CZ3 3.76Å; Q311-W351 HydrophobicContact CB-CH2 4.11Å; Q311-W351 HydrophobicContact CB-CZ2 4.16Å; A313-W351 HydrophobicContact CB-CZ2 3.78Å; L327-W351 HydrophobicContact CD1-CH2 4.18Å; L327-W351 HydrophobicContact CD2-CH2 3.87Å; L327-W351 HydrophobicContact CD2-CZ2 3.66Å; W351-G355 VanDerWaalsContact CZ3-O 3.29Å; W351-G355 WeakPolarHBondContact CZ3-O 3.37Å; W351-W357 WeakPolarHBondContact CA-O 3.44Å; W351-L358 HydrophobicContact CD2-CD1 4.22Å; W351-L358 HydrophobicContact CD2-CD2 3.73Å; W351-L358 HydrophobicContact CD2-CG 3.69Å; W351-L358 HydrophobicContact CE3-CD1 3.8Å; W351-L358 HydrophobicContact CE3-CD2 4.19Å; W351-L358 HydrophobicContact CE3-CG 3.7Å; W351-L358 HydrophobicContact CG-CD2 4.19Å; W351-L358 HydrophobicContact CG-CG 4.27Å; W351-L358 HydrophobicContact CH2-CD1 3.78Å; W351-L358 HydrophobicContact CH2-CD2 4.28Å; W351-L358 HydrophobicContact CH2-CG 4.28Å; W351-L358 HydrophobicContact CZ2-CD1 4.19Å; W351-L358 HydrophobicContact CZ2-CD2 3.83Å; W351-L358 HydrophobicContact CZ2-CG 4.28Å; W351-L358 HydrophobicContact CZ3-CD1 3.58Å; W351-L358 HydrophobicContact CZ3-CD2 4.45Å; W351-L358 HydrophobicContact CZ3-CG 4.01Å; W351-A371 HydrophobicContact CH2-CB 4.06Å; W351-A371 HydrophobicContact CZ3-CB 3.49Å; W351-A371 VanDerWaalsContact CZ3-CB 3.49Å; W351-F394 WeakPolarHBondContact O-CD2 3.4Å
352H98.5Very high98.4Very high5 Ų531.1 Ų31.12%0.02316%0.158CC..  trans-63.8144.7160.1-174.7-96.4000109.5S354 G355 W357 F394 G398H352-S354 WeakPolarHBondContact ND1-CB 3.49Å; H352-S354 PolarHBondContact ND1-N 3.4Å; H352-S354 VanDerWaalsContact ND1-N 3.16Å; H352-S354 PolarHBondContact ND1-OG 3.08Å; H352-S354 PolarHBondContact O-N 3.46Å; H352-S354 VanDerWaalsContact O-N 3.1Å; H352-G355 PolarHBondContact O-N 3.01Å; H352-W357 HydrophobicContact CB-CB 3.83Å; H352-W357 WeakPolarHBondContact CB-O 3.24Å; H352-W357 PolarHBondContact N-O 3.43Å; H352-F394 HydrophobicContact CB-CD1 4.38Å; H352-F394 HydrophobicContact CB-CD2 4.45Å; H352-F394 HydrophobicContact CB-CE1 4.25Å; H352-F394 HydrophobicContact CB-CE2 4.35Å; H352-F394 HydrophobicContact CB-CG 4.45Å; H352-F394 HydrophobicContact CB-CZ 4.23Å; H352-F394 AromaticContact CD2-CD1 3.59Å; H352-F394 AromaticContact CD2-CE1 3.77Å; H352-G398 WeakPolarHBondContact NE2-CA 3.34Å; H352-G398 PolarHBondContact NE2-O 3.23Å
353P97.9Very high98.4Very high48 Ų4824.6 Ų24.631%0.31213%0.132SC..THydrogen-bonded Turntrans-61.1-18.8-178.522.5-35.1000115P307 G355P307-P353 WeakPolarHBondContact CG-O 3.36Å; P353-G355 PolarHBondContact O-N 3.24Å
354S97.1Very high98.3Very high38 Ų3825.8 Ų25.827%0.26614%0.136SC..THydrogen-bonded Turntrans-67.9-25.2169.871.20000112.9Q308 H352 E356Q308-S354 PolarHBondContact NE2-O 3.13Å; H352-S354 WeakPolarHBondContact ND1-CB 3.49Å; H352-S354 PolarHBondContact ND1-N 3.4Å; H352-S354 VanDerWaalsContact ND1-N 3.16Å; H352-S354 PolarHBondContact ND1-OG 3.08Å; H352-S354 PolarHBondContact O-N 3.46Å; H352-S354 VanDerWaalsContact O-N 3.1Å; S354-E356 VanDerWaalsContact C-N 3.27Å; S354-E356 WeakPolarHBondContact OG-CB 3.35Å; S354-E356 PolarHBondContact OG-N 3.34Å
355G97.9Very high98.2Very high9 Ų925 Ų259%0.09313%0.129CC..SBendtrans79.74.9-171.600000114.3W351 H352 P353W351-G355 VanDerWaalsContact CZ3-O 3.29Å; W351-G355 WeakPolarHBondContact CZ3-O 3.37Å; H352-G355 PolarHBondContact O-N 3.01Å; P353-G355 PolarHBondContact O-N 3.24Å
356E97.8Very high98.2Very high107 Ų10725 Ų2550%0.513%0.129SC..SBendtrans-94.8-13.3-177.5-61.3-175.9143.300113.4S354 H370 A371S354-E356 VanDerWaalsContact C-N 3.27Å; S354-E356 WeakPolarHBondContact OG-CB 3.35Å; S354-E356 PolarHBondContact OG-N 3.34Å; E356-H370 CarbonylContact O-C 3.57Å; E356-H370 PolarHBondContact O-CD2 3.29Å; E356-A371 WeakPolarHBondContact O-CB 3.38Å; E356-A371 PolarHBondContact O-N 3.01Å
357W98.6Very high98.1Very high27 Ų2722 Ų2210%0.10212%0.115CC..EExtended strand (participates in β ladder)trans-137.9150.5-173.7-58.690.6000111.7W351 H352 C368 A369 H370W351-W357 WeakPolarHBondContact CA-O 3.44Å; H352-W357 HydrophobicContact CB-CB 3.83Å; H352-W357 WeakPolarHBondContact CB-O 3.24Å; H352-W357 PolarHBondContact N-O 3.43Å; W357-C368 HydrophobicContact CE3-CB 4.07Å; W357-A369 CarbonylContact C-O 3.5Å; W357-A369 WeakPolarHBondContact CA-O 3.41Å; W357-H370 HydrophobicContact CD2-CB 4.43Å; W357-H370 AromaticContact CE2-CD2 3.8Å; W357-H370 HydrophobicContact CE3-CB 3.86Å; W357-H370 HydrophobicContact CH2-CB 3.85Å; W357-H370 HydrophobicContact CZ2-CB 4.38Å; W357-H370 AromaticContact CZ2-CD2 3.74Å; W357-H370 HydrophobicContact CZ3-CB 3.56Å
358L98.8Very high98.1Very high0 Ų022.3 Ų22.30%012%0.117CC..EExtended strand (participates in β ladder)trans-124.6130.3168.9-61.197.7000110.4A313 L325 L338 F349 N350 W351 C368 A369 A371A313-L358 HydrophobicContact CB-CD2 3.61Å; L325-L358 HydrophobicContact CD1-CB 4.09Å; L325-L358 HydrophobicContact CD1-CD2 4.43Å; L325-L358 HydrophobicContact CD2-CD2 4.18Å; L338-L358 HydrophobicContact CD2-CD1 3.65Å; F349-L358 HydrophobicContact CD2-CD2 3.76Å; F349-L358 HydrophobicContact CE2-CD2 3.95Å; N350-L358 CarbonylContact O-C 3.35Å; N350-L358 VanDerWaalsContact O-CA 3.26Å; N350-L358 WeakPolarHBondContact O-CA 3.4Å; W351-L358 HydrophobicContact CD2-CD1 4.22Å; W351-L358 HydrophobicContact CD2-CD2 3.73Å; W351-L358 HydrophobicContact CD2-CG 3.69Å; W351-L358 HydrophobicContact CE3-CD1 3.8Å; W351-L358 HydrophobicContact CE3-CD2 4.19Å; W351-L358 HydrophobicContact CE3-CG 3.7Å; W351-L358 HydrophobicContact CG-CD2 4.19Å; W351-L358 HydrophobicContact CG-CG 4.27Å; W351-L358 HydrophobicContact CH2-CD1 3.78Å; W351-L358 HydrophobicContact CH2-CD2 4.28Å; W351-L358 HydrophobicContact CH2-CG 4.28Å; W351-L358 HydrophobicContact CZ2-CD1 4.19Å; W351-L358 HydrophobicContact CZ2-CD2 3.83Å; W351-L358 HydrophobicContact CZ2-CG 4.28Å; W351-L358 HydrophobicContact CZ3-CD1 3.58Å; W351-L358 HydrophobicContact CZ3-CD2 4.45Å; W351-L358 HydrophobicContact CZ3-CG 4.01Å; L358-C368 CarbonylContact O-C 3.6Å; L358-C368 WeakPolarHBondContact O-CA 3.45Å; L358-A369 PolarHBondContact N-O 2.8Å; L358-A369 PolarHBondContact O-N 2.86Å; L358-A371 HydrophobicContact CD1-CB 4.03Å
359G98.6Very high98.1Very high0 Ų022.2 Ų22.20%012%0.116CC..EExtended strand (participates in β ladder)trans-98.7138.4178.600000112.3F349 N350 A367F349-G359 WeakPolarHBondContact CA-O 3.46Å; F349-G359 VanDerWaalsContact CB-O 3.27Å; F349-G359 WeakPolarHBondContact CB-O 2.97Å; N350-G359 PolarHBondContact N-O 2.85Å; N350-G359 VanDerWaalsContact N-O 3.15Å; N350-G359 PolarHBondContact O-N 2.98Å; G359-A367 VanDerWaalsContact CA-O 3.32Å; G359-A367 WeakPolarHBondContact CA-O 3.47Å
360F98.8Very high98.1Very high0 Ų024.4 Ų24.40%013%0.126CC..EExtended strand (participates in β ladder)trans-160.2175.4179.553.3-85.7000111L325 T339 I345 F349 L362 A367 A369 V376L325-F360 HydrophobicContact CD1-CD1 3.6Å; L325-F360 HydrophobicContact CD1-CE1 3.49Å; L325-F360 VanDerWaalsContact CD1-CE1 3.49Å; L325-F360 HydrophobicContact CD1-CG 4.49Å; L325-F360 HydrophobicContact CD1-CZ 4.29Å; T339-F360 HydrophobicContact CG2-CZ 4.28Å; I345-F360 HydrophobicContact CB-CD2 4.38Å; I345-F360 HydrophobicContact CD1-CD2 3.99Å; I345-F360 HydrophobicContact CD1-CE2 3.91Å; I345-F360 HydrophobicContact CD1-CG 4.39Å; I345-F360 HydrophobicContact CD1-CZ 4.28Å; I345-F360 HydrophobicContact CG1-CD2 3.84Å; I345-F360 HydrophobicContact CG1-CE2 3.84Å; I345-F360 HydrophobicContact CG2-CB 4.05Å; I345-F360 HydrophobicContact CG2-CD2 3.85Å; I345-F360 HydrophobicContact CG2-CG 4.15Å; F349-F360 HydrophobicContact CB-CB 3.86Å; F360-L362 HydrophobicContact CD2-CB 4.07Å; F360-L362 HydrophobicContact CE2-CB 3.81Å; F360-L362 HydrophobicContact CE2-CD2 4.2Å; F360-L362 HydrophobicContact CE2-CG 4.46Å; F360-A367 HydrophobicContact CD2-CB 4.45Å; F360-A367 HydrophobicContact CE2-CB 4.09Å; F360-A367 HydrophobicContact CZ-CB 4.35Å; F360-A367 PolarHBondContact N-O 3.3Å; F360-A367 PolarHBondContact O-N 3.1Å; F360-A369 HydrophobicContact CE1-CB 3.59Å; F360-A369 HydrophobicContact CZ-CB 4.01Å; F360-V376 HydrophobicContact CZ-CG1 4.13Å; F360-V376 HydrophobicContact CZ-CG2 4.2Å
361V98.6Very high98.1Very high2 Ų224.5 Ų24.51%0.01213%0.128CC..EExtended strand (participates in β ladder)trans-95.8128.3172.7-175.30000109.8Q346 S347 R365 I366 P387 V392Q346-V361 HydrophobicContact CB-CB 4.29Å; Q346-V361 HydrophobicContact CB-CG1 4.16Å; Q346-V361 PolarHBondContact N-O 2.9Å; S347-V361 WeakPolarHBondContact OG-CB 3.41Å; S347-V361 WeakPolarHBondContact OG-CG2 3.46Å; S347-V361 PolarHBondContact OG-N 2.79Å; V361-R365 CarbonylContact C-O 3.55Å; V361-R365 VanDerWaalsContact CA-O 3.28Å; V361-R365 WeakPolarHBondContact CA-O 3.25Å; V361-I366 HydrophobicContact CG2-CD1 4.15Å; V361-P387 HydrophobicContact CG1-CB 4.16Å; V361-P387 HydrophobicContact CG1-CG 4.36Å; V361-P387 HydrophobicContact CG2-CB 3.74Å; V361-V392 HydrophobicContact CG2-CG2 3.9Å
362L98.5Very high98Very high3 Ų330 Ų302%0.01616%0.155CC..EExtended strand (participates in β ladder)trans-140.6136.8174.8-176.168.8000109.2N341 I345 F360 N364 R365 A367 V376 Y378N341-L362 HydrophobicContact CB-CD1 4.16Å; N341-L362 HydrophobicContact CB-CD2 4.31Å; I345-L362 HydrophobicContact CG1-CD1 4.48Å; F360-L362 HydrophobicContact CD2-CB 4.07Å; F360-L362 HydrophobicContact CE2-CB 3.81Å; F360-L362 HydrophobicContact CE2-CD2 4.2Å; F360-L362 HydrophobicContact CE2-CG 4.46Å; L362-N364 PolarHBondContact O-N 3.43Å; L362-N364 VanDerWaalsContact O-N 3.14Å; L362-R365 PolarHBondContact N-O 3.04Å; L362-R365 PolarHBondContact O-N 3.06Å; L362-A367 HydrophobicContact CB-CB 4.07Å; L362-V376 HydrophobicContact CD2-CG1 4.01Å; L362-Y378 HydrophobicContact CB-CE1 4.25Å; L362-Y378 HydrophobicContact CD2-CE1 4.38Å; L362-Y378 WeakPolarHBondContact CD2-OH 3.12Å; L362-Y378 HydrophobicContact CG-CE1 4.45Å; L362-Y378 WeakPolarHBondContact O-CE1 3.48Å
363D97.1Very high98Very high61 Ų6133.1 Ų33.133%0.32618%0.177SC..THydrogen-bonded Turntrans48.440.5-177.3-63.4-26000113.3T343 R365 Y378T343-D363 WeakPolarHBondContact CB-OD1 3.36Å; T343-D363 WeakPolarHBondContact CG2-OD1 3.41Å; T343-D363 PolarHBondContact OG1-OD1 2.94Å; D363-R365 PolarHBondContact O-N 2.99Å; D363-Y378 PolarHBondContact OD2-OH 2.9Å
364N97.2Very high98Very high80 Ų8031.3 Ų31.343%0.42817%0.167SC..THydrogen-bonded Turntrans56.928-176.1-55.8-41.1000114.4Q346 L362 H383 P386 P387Q346-N364 PolarHBondContact NE2-OD1 3.15Å; L362-N364 PolarHBondContact O-N 3.43Å; L362-N364 VanDerWaalsContact O-N 3.14Å; N364-H383 PolarHBondContact O-CD2 3.09Å; N364-P386 HydrophobicContact CB-CB 4.23Å; N364-P387 WeakPolarHBondContact O-CD 3.28Å
365R97Very high98.1Very high45 Ų4535.1 Ų35.117%0.1718%0.181CC..EExtended strand (participates in β ladder)trans-129.7160.4177.9-64.6179.2-69.6164.8-0.7110.7V361 L362 D363 Y378 T380 E381V361-R365 CarbonylContact C-O 3.55Å; V361-R365 VanDerWaalsContact CA-O 3.28Å; V361-R365 WeakPolarHBondContact CA-O 3.25Å; L362-R365 PolarHBondContact N-O 3.04Å; L362-R365 PolarHBondContact O-N 3.06Å; D363-R365 PolarHBondContact O-N 2.99Å; R365-Y378 HydrophobicContact CB-CD1 3.77Å; R365-Y378 HydrophobicContact CB-CE1 4.13Å; R365-Y378 PolarHBondContact NH2-OH 2.48Å; R365-T380 WeakPolarHBondContact CD-O 3.28Å; R365-E381 WeakPolarHBondContact CG-O 3.04Å
366I97.7Very high98.1Very high0 Ų036.4 Ų36.40%019%0.187CC..EExtended strand (participates in β ladder)trans-78.3126.4171.9-54.8-55.8000108.5V361 L379 T380 P387 V392 L401 W403V361-I366 HydrophobicContact CG2-CD1 4.15Å; I366-L379 HydrophobicContact CG2-CB 4.19Å; I366-L379 HydrophobicContact CG2-CD1 4.2Å; I366-L379 PolarHBondContact O-N 3.05Å; I366-T380 HydrophobicContact CB-CG2 3.85Å; I366-T380 HydrophobicContact CG1-CG2 3.92Å; I366-T380 PolarHBondContact N-OG1 3.38Å; I366-P387 HydrophobicContact CD1-CB 3.91Å; I366-P387 HydrophobicContact CD1-CG 3.95Å; I366-V392 HydrophobicContact CD1-CG2 4.41Å; I366-L401 HydrophobicContact CG2-CD1 3.66Å; I366-L401 HydrophobicContact CG2-CD2 3.62Å; I366-L401 HydrophobicContact CG2-CG 4.31Å; I366-W403 HydrophobicContact CD1-CB 4.12Å; I366-W403 HydrophobicContact CD1-CD2 3.82Å; I366-W403 HydrophobicContact CD1-CE3 4.18Å; I366-W403 HydrophobicContact CD1-CG 3.79Å; I366-W403 HydrophobicContact CG1-CD2 3.9Å; I366-W403 HydrophobicContact CG1-CE3 3.96Å; I366-W403 HydrophobicContact CG1-CG 4.4Å; I366-W403 HydrophobicContact CG1-CH2 4.43Å; I366-W403 HydrophobicContact CG1-CZ2 4.37Å; I366-W403 HydrophobicContact CG1-CZ3 4.22Å
367A97.6Very high98Very high0 Ų034 Ų340%018%0.176CC..EExtended strand (participates in β ladder)trans-130.1154.9-179.300000111.4G359 F360 L362 V376 E377 Y378G359-A367 VanDerWaalsContact CA-O 3.32Å; G359-A367 WeakPolarHBondContact CA-O 3.47Å; F360-A367 HydrophobicContact CD2-CB 4.45Å; F360-A367 HydrophobicContact CE2-CB 4.09Å; F360-A367 HydrophobicContact CZ-CB 4.35Å; F360-A367 PolarHBondContact N-O 3.3Å; F360-A367 PolarHBondContact O-N 3.1Å; L362-A367 HydrophobicContact CB-CB 4.07Å; A367-V376 HydrophobicContact CB-CG1 3.94Å; A367-E377 CarbonylContact C-O 3.51Å; A367-E377 VanDerWaalsContact CA-O 3.24Å; A367-E377 WeakPolarHBondContact CA-O 3.22Å; A367-Y378 HydrophobicContact CB-CD1 3.94Å; A367-Y378 HydrophobicContact CB-CE1 4.07Å
368C98.1Very high97.9Very high5 Ų534.9 Ų34.93%0.03418%0.18CC..EExtended strand (participates in β ladder)trans-124.4131.9172.1-78.50000110.8W357 L358 V376 E377 L379W357-C368 HydrophobicContact CE3-CB 4.07Å; L358-C368 CarbonylContact O-C 3.6Å; L358-C368 WeakPolarHBondContact O-CA 3.45Å; C368-V376 WeakPolarHBondContact O-CA 3.34Å; C368-E377 PolarHBondContact N-O 2.86Å; C368-E377 PolarHBondContact O-N 2.77Å; C368-L379 VanDerWaalsContact SG-CD1 3.53Å
369A98.6Very high97.7Very high0 Ų035.2 Ų35.20%018%0.181CC..EExtended strand (participates in β ladder)trans-100.3131.1169.200000110.6L325 L338 T339 W357 L358 F360 A371 E375 V376L325-A369 HydrophobicContact CD1-CB 4.33Å; L338-A369 HydrophobicContact CD2-CB 4.42Å; T339-A369 HydrophobicContact CG2-CB 3.61Å; W357-A369 CarbonylContact C-O 3.5Å; W357-A369 WeakPolarHBondContact CA-O 3.41Å; L358-A369 PolarHBondContact N-O 2.8Å; L358-A369 PolarHBondContact O-N 2.86Å; F360-A369 HydrophobicContact CE1-CB 3.59Å; F360-A369 HydrophobicContact CZ-CB 4.01Å; A369-A371 PolarHBondContact O-N 3.28Å; A369-E375 CarbonylContact C-O 3.51Å; A369-E375 VanDerWaalsContact CA-O 3.27Å; A369-E375 WeakPolarHBondContact CA-O 3.47Å; A369-V376 HydrophobicContact CB-CG2 4.03Å
370H98.4Very high97.6Very high48 Ų4835.5 Ų35.522%0.22218%0.183CC..EExtended strand (participates in β ladder)trans-70.3124170.8-176.8-117000109.9E356 W357 Q372 S373 G374 E375E356-H370 CarbonylContact O-C 3.57Å; E356-H370 PolarHBondContact O-CD2 3.29Å; W357-H370 HydrophobicContact CD2-CB 4.43Å; W357-H370 AromaticContact CE2-CD2 3.8Å; W357-H370 HydrophobicContact CE3-CB 3.86Å; W357-H370 HydrophobicContact CH2-CB 3.85Å; W357-H370 HydrophobicContact CZ2-CB 4.38Å; W357-H370 AromaticContact CZ2-CD2 3.74Å; W357-H370 HydrophobicContact CZ3-CB 3.56Å; H370-Q372 VanDerWaalsContact C-N 3.26Å; H370-Q372 PolarHBondContact O-N 3.08Å; H370-S373 WeakPolarHBondContact CB-OG 3.44Å; H370-S373 PolarHBondContact ND1-N 2.85Å; H370-S373 PolarHBondContact ND1-OG 3.04Å; H370-G374 WeakPolarHBondContact O-CA 3.47Å; H370-G374 PolarHBondContact O-N 3.12Å; H370-E375 PolarHBondContact N-O 2.82Å
371A98.2Very high97.1Very high12 Ų1240.2 Ų40.210%0.09921%0.205CC..THydrogen-bonded Turntrans-65.1-25.8-168.600000114.1R336 L338 W351 E356 L358 A369R336-A371 PolarHBondContact NH2-O 2.86Å; L338-A371 WeakPolarHBondContact CD1-O 3.27Å; W351-A371 HydrophobicContact CH2-CB 4.06Å; W351-A371 HydrophobicContact CZ3-CB 3.49Å; W351-A371 VanDerWaalsContact CZ3-CB 3.49Å; E356-A371 WeakPolarHBondContact O-CB 3.38Å; E356-A371 PolarHBondContact O-N 3.01Å; L358-A371 HydrophobicContact CD1-CB 4.03Å; A369-A371 PolarHBondContact O-N 3.28Å
372Q97.4Very high96.7Very high139 Ų13945.8 Ų45.865%0.6524%0.235SC*.THydrogen-bonded Turntrans-88.1-53177.7-174.958.448.600111.9R336 H370R336-Q372 PolarHBondContact NH1-O 2.81Å; H370-Q372 VanDerWaalsContact C-N 3.26Å; H370-Q372 PolarHBondContact O-N 3.08Å
373S97.9Very high96.2Very high71 Ų7147 Ų4750%0.49724%0.24SC..THydrogen-bonded Turntrans-85.2-23.7-172.959.90000114H370 E375H370-S373 WeakPolarHBondContact CB-OG 3.44Å; H370-S373 PolarHBondContact ND1-N 2.85Å; H370-S373 PolarHBondContact ND1-OG 3.04Å; S373-E375 PolarHBondContact O-N 2.78Å; S373-E375 WeakPolarHBondContact OG-CB 3.21Å; S373-E375 PolarHBondContact OG-N 3.48Å
374G98.3Very high95.8Very high10 Ų1048.7 Ų48.710%0.10326%0.263CS..  trans75.65.7-172.400000114.4L338 H370L338-G374 VanDerWaalsContact O-CA 3.25Å; L338-G374 WeakPolarHBondContact O-CA 3.37Å; H370-G374 WeakPolarHBondContact O-CA 3.47Å; H370-G374 PolarHBondContact O-N 3.12Å
375E98.2Very high95.5Very high119 Ų11949 Ų4956%0.55627%0.265SS*.  trans-63.8135.1175.4-177.7167.5-159.700110.2A369 H370 S373A369-E375 CarbonylContact C-O 3.51Å; A369-E375 VanDerWaalsContact CA-O 3.27Å; A369-E375 WeakPolarHBondContact CA-O 3.47Å; H370-E375 PolarHBondContact N-O 2.82Å; S373-E375 PolarHBondContact O-N 2.78Å; S373-E375 WeakPolarHBondContact OG-CB 3.21Å; S373-E375 PolarHBondContact OG-N 3.48Å
376V98.5Very high95.4Very high36 Ų3650.7 Ų50.722%0.21828%0.282CS..EExtended strand (participates in β ladder)trans-113.5128.6-175.8179.90000110T339 F360 L362 A367 C368 A369T339-V376 HydrophobicContact CG2-CG2 3.87Å; F360-V376 HydrophobicContact CZ-CG1 4.13Å; F360-V376 HydrophobicContact CZ-CG2 4.2Å; L362-V376 HydrophobicContact CD2-CG1 4.01Å; A367-V376 HydrophobicContact CB-CG1 3.94Å; C368-V376 WeakPolarHBondContact O-CA 3.34Å; A369-V376 HydrophobicContact CB-CG2 4.03Å
377E96.3Very high95.4Very high57 Ų5751.2 Ų51.227%0.26629%0.285SS..EExtended strand (participates in β ladder)trans-120.7144.9175.9-65.4175.2177.400109.5A367 C368 R416A367-E377 CarbonylContact C-O 3.51Å; A367-E377 VanDerWaalsContact CA-O 3.24Å; A367-E377 WeakPolarHBondContact CA-O 3.22Å; C368-E377 PolarHBondContact N-O 2.86Å; C368-E377 PolarHBondContact O-N 2.77Å; E377-R416 IonicContact OE2-CZ 3.33Å; E377-R416 IonicContact OE2-NH2 3.06Å; E377-R416 PolarHBondContact OE2-NH2 2.92Å
378Y95.7Very high95.3Very high45 Ų4552.7 Ų52.718%0.17630%0.295CS..EExtended strand (participates in β ladder)trans-91.5130174.9-68.8-76.3000109.3L362 D363 R365 A367L362-Y378 HydrophobicContact CB-CE1 4.25Å; L362-Y378 HydrophobicContact CD2-CE1 4.38Å; L362-Y378 WeakPolarHBondContact CD2-OH 3.12Å; L362-Y378 HydrophobicContact CG-CE1 4.45Å; L362-Y378 WeakPolarHBondContact O-CE1 3.48Å; D363-Y378 PolarHBondContact OD2-OH 2.9Å; R365-Y378 HydrophobicContact CB-CD1 3.77Å; R365-Y378 HydrophobicContact CB-CE1 4.13Å; R365-Y378 PolarHBondContact NH2-OH 2.48Å; A367-Y378 HydrophobicContact CB-CD1 3.94Å; A367-Y378 HydrophobicContact CB-CE1 4.07Å
379L95.5Very high95.2Very high6 Ų654.4 Ų54.43%0.03131%0.31CS..SBendtrans-89.1-15.9173.2-61-173.9000112.3I366 C368 L401 T412I366-L379 HydrophobicContact CG2-CB 4.19Å; I366-L379 HydrophobicContact CG2-CD1 4.2Å; I366-L379 PolarHBondContact O-N 3.05Å; C368-L379 VanDerWaalsContact SG-CD1 3.53Å; L379-L401 HydrophobicContact CD1-CD1 3.9Å; L379-T412 HydrophobicContact CB-CG2 4.16Å; L379-T412 HydrophobicContact CD1-CG2 4.33Å
380T95Very high95.1Very high7 Ų757.3 Ų57.34%0.04333%0.326CS..SBendtrans-134.4154.9-178.162.50000112.3M13 R365 I366 H383 W403 T412M13-T380 HydrophobicContact CG-CG2 3.59Å; M13-T380 HydrophobicContact SD-CG2 3.62Å; R365-T380 WeakPolarHBondContact CD-O 3.28Å; I366-T380 HydrophobicContact CB-CG2 3.85Å; I366-T380 HydrophobicContact CG1-CG2 3.92Å; I366-T380 PolarHBondContact N-OG1 3.38Å; T380-H383 PolarHBondContact OG1-NE2 2.84Å; T380-W403 HydrophobicContact CG2-CH2 4.06Å; T380-W403 HydrophobicContact CG2-CZ2 4.49Å; T380-T412 HydrophobicContact CG2-CG2 4.25Å
381E89.7Confident95Very high98 Ų9855 Ų5546%0.45832%0.315SS..  trans-78.5-178.8167.1-82.4-68.2174.900111.8R365 H383R365-E381 WeakPolarHBondContact CG-O 3.04Å; E381-H383 PolarHBondContact O-CD2 3.5Å; E381-H383 PolarHBondContact O-N 3.17Å; E381-H383 PolarHBondContact O-NE2 3.07Å
382N89.6Confident95Very high119 Ų11954.5 Ų54.564%0.63631%0.31SS*.  trans-56.7135.3175-68.4-43.5000112.2
383H89.1Confident95.1Very high28 Ų2848 Ų4813%0.1328%0.28CS..  trans-93153.7-179-61.6-110.2000111.7M13 N364 T380 E381 N385 W403 E405M13-H383 PolarHBondContact SD-CE1 2.65Å; N364-H383 PolarHBondContact O-CD2 3.09Å; T380-H383 PolarHBondContact OG1-NE2 2.84Å; E381-H383 PolarHBondContact O-CD2 3.5Å; E381-H383 PolarHBondContact O-N 3.17Å; E381-H383 PolarHBondContact O-NE2 3.07Å; H383-N385 WeakPolarHBondContact CB-O 3.46Å; H383-W403 AromaticContact CE1-CE2 3.94Å; H383-W403 AromaticContact CE1-CZ2 3.7Å; H383-W403 AromaticContact CE1-NE1 3.93Å; H383-E405 IonicContact CE1-OE2 3.87Å; H383-E405 IonicContact CG-OE2 3.27Å; H383-E405 IonicContact ND1-OE2 2.68Å; H383-E405 PolarHBondContact ND1-OE2 2.76Å
384A87Confident95.1Very high98 Ų9845.6 Ų45.681%0.8126%0.261SS*.SBendtrans-70.8-36.5173.700000111.3
385N91.5Very high95.2Very high87 Ų8745.2 Ų45.247%0.46526%0.256SS..SBendtrans-122.7147.1167.2-51-86.4000108.7H383 E405H383-N385 WeakPolarHBondContact CB-O 3.46Å; N385-E405 WeakPolarHBondContact CA-OE1 3.23Å; N385-E405 HydrophobicContact CB-CG 3.63Å; N385-E405 PolarHBondContact N-OE1 3.02Å; N385-E405 WeakPolarHBondContact O-CG 3.42Å
386P94.6Very high95.2Very high80 Ų8042.4 Ų42.452%0.51925%0.249SC..PPolyproline II helixtrans-62.1140177.726-33.8000110.9N364N364-P386 HydrophobicContact CB-CB 4.23Å
387P97.2Very high95.1Very high10 Ų1043.8 Ų43.87%0.06526%0.255CS..PPolyproline II helixtrans-53.1141.5167.3-27.336.2000111.3V361 N364 I366 W403V361-P387 HydrophobicContact CG1-CB 4.16Å; V361-P387 HydrophobicContact CG1-CG 4.36Å; V361-P387 HydrophobicContact CG2-CB 3.74Å; N364-P387 WeakPolarHBondContact O-CD 3.28Å; I366-P387 HydrophobicContact CD1-CB 3.91Å; I366-P387 HydrophobicContact CD1-CG 3.95Å; P387-W403 HydrophobicContact CB-CG 4.45Å
388S96.1Very high95.2Very high31 Ų3141.1 Ų41.122%0.21724%0.242CC..PPolyproline II helixtrans-62.5140.11761790000111D390 M404S388-D390 PolarHBondContact O-N 2.67Å; S388-D390 PolarHBondContact OG-N 2.8Å; S388-D390 PolarHBondContact OG-OD2 2.95Å; S388-M404 WeakPolarHBondContact CB-O 3.39Å; S388-M404 PolarHBondContact N-O 2.74Å
389A96.5Very high95.3Very high42 Ų4244.2 Ų44.235%0.34726%0.258SS..THydrogen-bonded Turntrans-68.5-14.117400000113.5Q346 S347 A348Q346-A389 WeakPolarHBondContact O-CB 3.36Å; S347-A389 CarbonylContact C-O 3.55Å; S347-A389 VanDerWaalsContact CA-O 3.3Å; S347-A389 WeakPolarHBondContact CA-O 3.38Å; S347-A389 WeakPolarHBondContact CB-O 3.36Å; A348-A389 PolarHBondContact N-O 3.04Å
390D96Very high95.4Very high61 Ų6145.9 Ų45.933%0.32626%0.264SS..THydrogen-bonded Turntrans-77.9-33.6-165.9-70.3-34.1000114.2N27 S388 M404N27-D390 WeakPolarHBondContact CB-O 3.13Å; S388-D390 PolarHBondContact O-N 2.67Å; S388-D390 PolarHBondContact OG-N 2.8Å; S388-D390 PolarHBondContact OG-OD2 2.95Å; D390-M404 HydrophobicContact CB-CE 3.9Å
391A97.6Very high95.6Very high0 Ų045.5 Ų45.50%026%0.262CS..  trans-156.5134.8-175.900000113.6L25 V393 M404L25-A391 HydrophobicContact CB-CB 3.97Å; A391-V393 HydrophobicContact CB-CG1 4.36Å; A391-M404 HydrophobicContact CB-CE 3.64Å
392V98.5Very high96Very high0 Ų040.9 Ų40.90%024%0.24CC..EExtended strand (participates in β ladder)trans-132.5110.4165.3170.10000106.6N350 V361 I366 L401 A402N350-V392 WeakPolarHBondContact CB-O 3.25Å; N350-V392 PolarHBondContact ND2-O 2.83Å; V361-V392 HydrophobicContact CG2-CG2 3.9Å; I366-V392 HydrophobicContact CD1-CG2 4.41Å; V392-L401 HydrophobicContact CG1-CD1 3.63Å; V392-L401 HydrophobicContact CG1-CD2 3.79Å; V392-L401 HydrophobicContact CG1-CG 3.85Å; V392-A402 WeakPolarHBondContact CA-O 3.39Å
393V98.7Very high96.4Very high3 Ų335.2 Ų35.22%0.01821%0.21CC..EExtended strand (participates in β ladder)trans-131.3123.2-165.2-68.20000112.4L25 T30 W31 A391 A402L25-V393 HydrophobicContact CD1-CG2 4.03Å; T30-V393 VanDerWaalsContact OG1-CG2 3.27Å; T30-V393 WeakPolarHBondContact OG1-CG2 3.21Å; W31-V393 PolarHBondContact NE1-O 3.34Å; A391-V393 HydrophobicContact CB-CG1 4.36Å; V393-A402 HydrophobicContact CG2-CB 3.9Å; V393-A402 PolarHBondContact N-O 2.81Å; V393-A402 PolarHBondContact O-N 3.01Å
394F98.7Very high96.8Very high21 Ų2134.2 Ų34.29%0.09221%0.206CC..EExtended strand (participates in β ladder)trans-80.6145.3177.2-66.7-83.4000112.1W31 N350 W351 H352 W400 L401 T414W31-F394 VanDerWaalsContact CD1-C 3.48Å; W31-F394 VanDerWaalsContact NE1-C 3.33Å; W31-F394 PolarHBondContact NE1-O 3.24Å; N350-F394 HydrophobicContact CB-CD2 4.38Å; N350-F394 WeakPolarHBondContact O-CE2 3.39Å; W351-F394 WeakPolarHBondContact O-CD2 3.4Å; H352-F394 HydrophobicContact CB-CD1 4.38Å; H352-F394 HydrophobicContact CB-CD2 4.45Å; H352-F394 HydrophobicContact CB-CE1 4.25Å; H352-F394 HydrophobicContact CB-CE2 4.35Å; H352-F394 HydrophobicContact CB-CG 4.45Å; H352-F394 HydrophobicContact CB-CZ 4.23Å; H352-F394 AromaticContact CD2-CD1 3.59Å; H352-F394 AromaticContact CD2-CE1 3.77Å; F394-W400 CarbonylContact C-O 3.58Å; F394-W400 WeakPolarHBondContact CA-O 3.28Å; F394-L401 HydrophobicContact CD1-CB 4.09Å; F394-L401 HydrophobicContact CD1-CD1 4.27Å; F394-L401 HydrophobicContact CD1-CG 4.39Å; F394-L401 HydrophobicContact CE1-CB 4.13Å; F394-L401 HydrophobicContact CE1-CD1 3.63Å; F394-L401 HydrophobicContact CE1-CG 4.22Å; F394-L401 HydrophobicContact CE2-CD1 4.33Å; F394-L401 HydrophobicContact CZ-CD1 3.66Å; F394-T414 HydrophobicContact CD1-CG2 3.89Å; F394-T414 HydrophobicContact CE1-CG2 3.84Å
395S98.6Very high97.2Very high1 Ų130.1 Ų30.11%0.00717%0.17CC..  trans-66.6152.7168.360.70000111D397 G398 Q399 W400S395-D397 VanDerWaalsContact CB-OD1 3.29Å; S395-D397 WeakPolarHBondContact CB-OD1 3.33Å; S395-D397 PolarHBondContact O-N 2.92Å; S395-D397 PolarHBondContact OG-OD1 2.87Å; S395-G398 PolarHBondContact O-N 2.64Å; S395-Q399 PolarHBondContact OG-N 3.07Å; S395-W400 PolarHBondContact N-O 2.86Å; S395-W400 PolarHBondContact OG-N 2.65Å; S395-W400 PolarHBondContact OG-O 3.34Å
396P98.3Very high97.2Very high61 Ų6128.7 Ų28.740%0.39618%0.176SC..THydrogen-bonded Turntrans-58.5-29.7179.7-30.737000115W31 T32 S35 G398W31-P396 VanDerWaalsContact CB-CD 3.45Å; W31-P396 HydrophobicContact CB-CG 4.12Å; T32-P396 WeakPolarHBondContact O-CG 3.45Å; S35-P396 WeakPolarHBondContact OG-CD 3.25Å; P396-G398 VanDerWaalsContact C-N 3.32Å
397D97.6Very high97.2Very high65 Ų6525.9 Ų25.935%0.34816%0.161SC..THydrogen-bonded Turntrans-85.5-3.1175.767.5-10.5000113.6S35 S395 Q399S35-D397 WeakPolarHBondContact CB-OD1 3.31Å; S35-D397 PolarHBondContact OG-N 3.42Å; S35-D397 PolarHBondContact OG-OD1 3.07Å; S395-D397 VanDerWaalsContact CB-OD1 3.29Å; S395-D397 WeakPolarHBondContact CB-OD1 3.33Å; S395-D397 PolarHBondContact O-N 2.92Å; S395-D397 PolarHBondContact OG-OD1 2.87Å; D397-Q399 PolarHBondContact O-N 2.96Å; D397-Q399 PolarHBondContact OD1-N 2.9Å; D397-Q399 PolarHBondContact OD2-NE2 3.16Å
398G98Very high97.2Very high0 Ų026.7 Ų26.70%016%0.164CC..SBendtrans81.7-16.1177.900000115.1H352 S395 P396 W400 T414H352-G398 WeakPolarHBondContact NE2-CA 3.34Å; H352-G398 PolarHBondContact NE2-O 3.23Å; S395-G398 PolarHBondContact O-N 2.64Å; P396-G398 VanDerWaalsContact C-N 3.32Å; G398-W400 VanDerWaalsContact C-N 3.27Å; G398-W400 PolarHBondContact O-N 2.76Å; G398-T414 WeakPolarHBondContact O-CB 3.4Å; G398-T414 VanDerWaalsContact O-CG2 3.23Å; G398-T414 WeakPolarHBondContact O-CG2 3.46Å; G398-T414 PolarHBondContact O-OG1 3.2Å
399Q97.2Very high97.3Very high111 Ų11125.2 Ų25.252%0.51915%0.154SC..SBendtrans-67.7-24-169.8-65.8-176.168.500114S395 D397 E413 T414S395-Q399 PolarHBondContact OG-N 3.07Å; D397-Q399 PolarHBondContact O-N 2.96Å; D397-Q399 PolarHBondContact OD1-N 2.9Å; D397-Q399 PolarHBondContact OD2-NE2 3.16Å; Q399-E413 WeakPolarHBondContact O-CA 3.22Å; Q399-T414 PolarHBondContact O-N 3.15Å; Q399-T414 PolarHBondContact O-OG1 3.05Å
400W98.2Very high97.4Very high40 Ų4025.5 Ų25.515%0.15215%0.146CC..EExtended strand (participates in β ladder)trans-127.3146-173.4-56.696.8000112.3W31 I59 F394 S395 G398 I411 T412 E413W31-W400 HydrophobicContact CH2-CB 3.56Å; W31-W400 HydrophobicContact CH2-CG 4.18Å; W31-W400 HydrophobicContact CZ2-CB 3.8Å; W31-W400 HydrophobicContact CZ3-CB 4.45Å; I59-W400 HydrophobicContact CD1-CD2 4.15Å; I59-W400 HydrophobicContact CD1-CG 4.08Å; F394-W400 CarbonylContact C-O 3.58Å; F394-W400 WeakPolarHBondContact CA-O 3.28Å; S395-W400 PolarHBondContact N-O 2.86Å; S395-W400 PolarHBondContact OG-N 2.65Å; S395-W400 PolarHBondContact OG-O 3.34Å; G398-W400 VanDerWaalsContact C-N 3.27Å; G398-W400 PolarHBondContact O-N 2.76Å; W400-I411 HydrophobicContact CD2-CD1 4.34Å; W400-I411 HydrophobicContact CE3-CB 4.37Å; W400-I411 HydrophobicContact CE3-CD1 3.78Å; W400-I411 HydrophobicContact CE3-CG1 4.37Å; W400-I411 HydrophobicContact CZ3-CD1 3.97Å; W400-T412 WeakPolarHBondContact CA-O 3.38Å; W400-E413 HydrophobicContact CE3-CG 3.86Å; W400-E413 HydrophobicContact CH2-CG 3.44Å; W400-E413 VanDerWaalsContact CH2-CG 3.44Å; W400-E413 WeakPolarHBondContact CH2-OE1 3.34Å; W400-E413 HydrophobicContact CZ2-CG 4.23Å; W400-E413 HydrophobicContact CZ3-CB 4.35Å; W400-E413 HydrophobicContact CZ3-CG 3.24Å
401L98.4Very high97.5Very high0 Ų022.7 Ų22.70%013%0.131CC..EExtended strand (participates in β ladder)trans-120.8131.3166.9-178.5162.4000109.1I366 L379 V392 F394 W403 I411 T412 T414I366-L401 HydrophobicContact CG2-CD1 3.66Å; I366-L401 HydrophobicContact CG2-CD2 3.62Å; I366-L401 HydrophobicContact CG2-CG 4.31Å; L379-L401 HydrophobicContact CD1-CD1 3.9Å; V392-L401 HydrophobicContact CG1-CD1 3.63Å; V392-L401 HydrophobicContact CG1-CD2 3.79Å; V392-L401 HydrophobicContact CG1-CG 3.85Å; F394-L401 HydrophobicContact CD1-CB 4.09Å; F394-L401 HydrophobicContact CD1-CD1 4.27Å; F394-L401 HydrophobicContact CD1-CG 4.39Å; F394-L401 HydrophobicContact CE1-CB 4.13Å; F394-L401 HydrophobicContact CE1-CD1 3.63Å; F394-L401 HydrophobicContact CE1-CG 4.22Å; F394-L401 HydrophobicContact CE2-CD1 4.33Å; F394-L401 HydrophobicContact CZ-CD1 3.66Å; L401-W403 HydrophobicContact CD2-CE3 3.72Å; L401-W403 HydrophobicContact CD2-CZ3 4.26Å; L401-I411 CarbonylContact O-C 3.45Å; L401-I411 VanDerWaalsContact O-CA 3.23Å; L401-I411 WeakPolarHBondContact O-CA 3.25Å; L401-T412 HydrophobicContact CB-CG2 4.34Å; L401-T412 PolarHBondContact N-O 2.96Å; L401-T412 PolarHBondContact O-N 2.78Å; L401-T414 HydrophobicContact CB-CG2 4.04Å
402A98.6Very high97.5Very high0 Ų022.7 Ų22.70%013%0.131CC..EExtended strand (participates in β ladder)trans-113.8149.4177.100000113.6L25 W31 L38 V392 V393 W410 I411L25-A402 HydrophobicContact CD1-CB 4.17Å; W31-A402 HydrophobicContact CZ2-CB 3.67Å; L38-A402 HydrophobicContact CD1-CB 3.54Å; L38-A402 HydrophobicContact CD2-CB 3.92Å; L38-A402 HydrophobicContact CG-CB 4.36Å; V392-A402 WeakPolarHBondContact CA-O 3.39Å; V393-A402 HydrophobicContact CG2-CB 3.9Å; V393-A402 PolarHBondContact N-O 2.81Å; V393-A402 PolarHBondContact O-N 3.01Å; A402-W410 WeakPolarHBondContact CA-O 3.35Å; A402-I411 HydrophobicContact CB-CG2 3.83Å
403W98.2Very high97.3Very high0 Ų026.8 Ų26.80%015%0.15CC..EExtended strand (participates in β ladder)trans-149.8-178173.771.6100.4000110.9M13 I366 T380 H383 P387 L401 W410 I411 T412M13-W403 HydrophobicContact CB-CH2 4.24Å; M13-W403 HydrophobicContact CG-CH2 3.93Å; M13-W403 HydrophobicContact CG-CZ2 4.21Å; M13-W403 HydrophobicContact SD-CH2 4.21Å; M13-W403 HydrophobicContact SD-CZ2 3.92Å; I366-W403 HydrophobicContact CD1-CB 4.12Å; I366-W403 HydrophobicContact CD1-CD2 3.82Å; I366-W403 HydrophobicContact CD1-CE3 4.18Å; I366-W403 HydrophobicContact CD1-CG 3.79Å; I366-W403 HydrophobicContact CG1-CD2 3.9Å; I366-W403 HydrophobicContact CG1-CE3 3.96Å; I366-W403 HydrophobicContact CG1-CG 4.4Å; I366-W403 HydrophobicContact CG1-CH2 4.43Å; I366-W403 HydrophobicContact CG1-CZ2 4.37Å; I366-W403 HydrophobicContact CG1-CZ3 4.22Å; T380-W403 HydrophobicContact CG2-CH2 4.06Å; T380-W403 HydrophobicContact CG2-CZ2 4.49Å; H383-W403 AromaticContact CE1-CE2 3.94Å; H383-W403 AromaticContact CE1-CZ2 3.7Å; H383-W403 AromaticContact CE1-NE1 3.93Å; P387-W403 HydrophobicContact CB-CG 4.45Å; L401-W403 HydrophobicContact CD2-CE3 3.72Å; L401-W403 HydrophobicContact CD2-CZ3 4.26Å; W403-W410 HydrophobicContact CD2-CB 3.82Å; W403-W410 HydrophobicContact CE3-CB 4.19Å; W403-W410 HydrophobicContact CG-CB 4.47Å; W403-W410 HydrophobicContact CH2-CB 3.81Å; W403-W410 HydrophobicContact CZ2-CB 3.39Å; W403-W410 HydrophobicContact CZ2-CG 4.08Å; W403-W410 HydrophobicContact CZ3-CB 4.19Å; W403-W410 PolarHBondContact N-O 3.24Å; W403-W410 PolarHBondContact O-N 2.69Å; W403-I411 VanDerWaalsContact CZ3-C 3.48Å; W403-T412 HydrophobicContact CH2-CG2 4.39Å; W403-T412 HydrophobicContact CZ3-CG2 3.86Å
404M97.3Very high97.1Very high8 Ų826.7 Ų26.74%0.03915%0.149CC..EExtended strand (participates in β ladder)trans-116.6139.4173.4-63.6154.9-70.300111.2H23 L24 L25 S388 D390 A391 Q408 L409H23-M404 WeakPolarHBondContact O-CG 3.47Å; L24-M404 VanDerWaalsContact CA-SD 3.59Å; L24-M404 HydrophobicContact CD1-CE 4.3Å; L24-M404 HydrophobicContact CD1-SD 3.58Å; L24-M404 VanDerWaalsContact CD1-SD 3.58Å; L24-M404 HydrophobicContact CG-SD 4.39Å; L25-M404 HydrophobicContact CB-CE 3.95Å; L25-M404 HydrophobicContact CB-CG 4.4Å; L25-M404 HydrophobicContact CB-SD 3.94Å; L25-M404 HydrophobicContact CD1-CG 4.23Å; L25-M404 HydrophobicContact CG-CG 4.13Å; L25-M404 HydrophobicContact CG-SD 4.27Å; L25-M404 PolarHBondContact N-SD 3.48Å; S388-M404 WeakPolarHBondContact CB-O 3.39Å; S388-M404 PolarHBondContact N-O 2.74Å; D390-M404 HydrophobicContact CB-CE 3.9Å; A391-M404 HydrophobicContact CB-CE 3.64Å; M404-Q408 CarbonylContact C-O 3.34Å; M404-Q408 VanDerWaalsContact CA-O 3.28Å; M404-Q408 WeakPolarHBondContact CA-O 3.37Å; M404-L409 HydrophobicContact CG-CD2 3.53Å
405E94.9Very high96.3Very high11 Ų1129.8 Ų29.85%0.05117%0.167CC..EExtended strand (participates in β ladder)trans-148.3131.6174.4177.2-174.2154.500108.9H383 N385 G407 Q408 W410H383-E405 IonicContact CE1-OE2 3.87Å; H383-E405 IonicContact CG-OE2 3.27Å; H383-E405 IonicContact ND1-OE2 2.68Å; H383-E405 PolarHBondContact ND1-OE2 2.76Å; N385-E405 WeakPolarHBondContact CA-OE1 3.23Å; N385-E405 HydrophobicContact CB-CG 3.63Å; N385-E405 PolarHBondContact N-OE1 3.02Å; N385-E405 WeakPolarHBondContact O-CG 3.42Å; E405-G407 PolarHBondContact O-N 2.86Å; E405-G407 VanDerWaalsContact O-N 3.16Å; E405-Q408 PolarHBondContact N-O 2.62Å; E405-Q408 PolarHBondContact O-N 2.78Å; E405-W410 PolarHBondContact O-NE1 3.25Å
406G93Very high95.3Very high58 Ų5835.1 Ų35.160%0.59819%0.187SC*.THydrogen-bonded Turntrans59.327.7178.200000114.7Q408G406-Q408 VanDerWaalsContact C-N 3.27Å; G406-Q408 PolarHBondContact O-N 3Å
407G93.7Very high95.2Very high21 Ų2133.8 Ų33.822%0.21618%0.177CC..THydrogen-bonded Turntrans77.96.1-175.900000114.8H23 E405H23-G407 PolarHBondContact N-O 3.05Å; H23-G407 VanDerWaalsContact N-O 3.16Å; H23-G407 PolarHBondContact ND1-O 3.25Å; E405-G407 PolarHBondContact O-N 2.86Å; E405-G407 VanDerWaalsContact O-N 3.16Å
408Q97.4Very high95Very high26 Ų2632.2 Ų32.212%0.12117%0.168CC..EExtended strand (participates in β ladder)trans-113.5157.7178.8-56.8-59.1-28.200111.4Q15 T17 A19 H23 M404 E405 G406Q15-Q408 HydrophobicContact CG-CB 4.15Å; T17-Q408 PolarHBondContact O-OE1 2.92Å; T17-Q408 WeakPolarHBondContact OG1-CA 3.29Å; T17-Q408 PolarHBondContact OG1-OE1 3.16Å; A19-Q408 PolarHBondContact O-NE2 2.99Å; H23-Q408 PolarHBondContact CE1-OE1 2.76Å; H23-Q408 VanDerWaalsContact CE1-OE1 3.28Å; H23-Q408 PolarHBondContact ND1-OE1 2.99Å; M404-Q408 CarbonylContact C-O 3.34Å; M404-Q408 VanDerWaalsContact CA-O 3.28Å; M404-Q408 WeakPolarHBondContact CA-O 3.37Å; E405-Q408 PolarHBondContact N-O 2.62Å; E405-Q408 PolarHBondContact O-N 2.78Å; G406-Q408 VanDerWaalsContact C-N 3.27Å; G406-Q408 PolarHBondContact O-N 3Å
409L98.4Very high94.9Very high0 Ų033.9 Ų33.90%018%0.177CC..EExtended strand (participates in β ladder)trans-91.5139.7173.7-54.1-172000110.6I16 T17 H23 L25 F40 V57 M404I16-L409 HydrophobicContact CD1-CB 3.96Å; I16-L409 HydrophobicContact CG1-CB 3.67Å; I16-L409 WeakPolarHBondContact CG1-O 3.25Å; I16-L409 PolarHBondContact N-O 3.46Å; T17-L409 HydrophobicContact CG2-CB 3.94Å; T17-L409 HydrophobicContact CG2-CD1 3.85Å; T17-L409 HydrophobicContact CG2-CG 3.79Å; T17-L409 PolarHBondContact OG1-N 2.85Å; H23-L409 HydrophobicContact CB-CD1 4.21Å; H23-L409 HydrophobicContact CB-CD2 3.71Å; H23-L409 HydrophobicContact CB-CG 3.65Å; L25-L409 HydrophobicContact CD1-CD2 4.09Å; L25-L409 HydrophobicContact CD2-CD1 4.12Å; L25-L409 HydrophobicContact CD2-CD2 4.17Å; L25-L409 HydrophobicContact CG-CD2 3.73Å; F40-L409 HydrophobicContact CB-CD1 4.16Å; F40-L409 HydrophobicContact CD1-CD1 3.62Å; F40-L409 HydrophobicContact CE1-CD1 4.26Å; F40-L409 HydrophobicContact CG-CD1 3.99Å; V57-L409 HydrophobicContact CG1-CD1 4.03Å; M404-L409 HydrophobicContact CG-CD2 3.53Å
410W97.9Very high94.7Very high49 Ų4929.4 Ų29.419%0.18616%0.157CC..EExtended strand (participates in β ladder)trans-132.1151.5-179.8-65.778.5000110.2M13 K14 Q15 A402 W403 E405M13-W410 HydrophobicContact CB-CE3 4.24Å; M13-W410 HydrophobicContact CB-CZ3 4.44Å; K14-W410 CarbonylContact O-C 3.53Å; K14-W410 WeakPolarHBondContact O-CA 3.3Å; Q15-W410 HydrophobicContact CB-CD2 3.88Å; Q15-W410 HydrophobicContact CB-CE3 3.82Å; Q15-W410 HydrophobicContact CB-CH2 3.73Å; Q15-W410 HydrophobicContact CB-CZ2 3.79Å; Q15-W410 HydrophobicContact CB-CZ3 3.75Å; Q15-W410 HydrophobicContact CG-CD2 4.32Å; Q15-W410 HydrophobicContact CG-CH2 4.41Å; Q15-W410 HydrophobicContact CG-CZ2 3.98Å; Q15-W410 VanDerWaalsContact N-CE3 3.29Å; Q15-W410 VanDerWaalsContact OE1-CZ2 3.22Å; A402-W410 WeakPolarHBondContact CA-O 3.35Å; W403-W410 HydrophobicContact CD2-CB 3.82Å; W403-W410 HydrophobicContact CE3-CB 4.19Å; W403-W410 HydrophobicContact CG-CB 4.47Å; W403-W410 HydrophobicContact CH2-CB 3.81Å; W403-W410 HydrophobicContact CZ2-CB 3.39Å; W403-W410 HydrophobicContact CZ2-CG 4.08Å; W403-W410 HydrophobicContact CZ3-CB 4.19Å; W403-W410 PolarHBondContact N-O 3.24Å; W403-W410 PolarHBondContact O-N 2.69Å; E405-W410 PolarHBondContact O-NE1 3.25Å
411I97.8Very high94.5Very high1 Ų128.8 Ų28.81%0.00516%0.157CC..EExtended strand (participates in β ladder)trans-131.8156.4172.357.4167000111.2K14 I16 W31 L38 I59 W400 L401 A402 W403K14-I411 HydrophobicContact CB-CG1 4.01Å; K14-I411 HydrophobicContact CD-CD1 4.25Å; K14-I411 HydrophobicContact CD-CG1 4.47Å; K14-I411 HydrophobicContact CG-CG1 4.49Å; K14-I411 PolarHBondContact N-O 2.95Å; K14-I411 PolarHBondContact O-N 2.74Å; I16-I411 HydrophobicContact CD1-CG2 4.05Å; I16-I411 HydrophobicContact CG2-CD1 3.97Å; I16-I411 HydrophobicContact CG2-CG1 3.84Å; W31-I411 HydrophobicContact CH2-CG2 3.94Å; W31-I411 HydrophobicContact CZ2-CG2 4.17Å; L38-I411 HydrophobicContact CD1-CG2 3.74Å; I59-I411 HydrophobicContact CB-CD1 3.97Å; I59-I411 HydrophobicContact CD1-CD1 4.3Å; I59-I411 HydrophobicContact CG2-CD1 4.4Å; W400-I411 HydrophobicContact CD2-CD1 4.34Å; W400-I411 HydrophobicContact CE3-CB 4.37Å; W400-I411 HydrophobicContact CE3-CD1 3.78Å; W400-I411 HydrophobicContact CE3-CG1 4.37Å; W400-I411 HydrophobicContact CZ3-CD1 3.97Å; L401-I411 CarbonylContact O-C 3.45Å; L401-I411 VanDerWaalsContact O-CA 3.23Å; L401-I411 WeakPolarHBondContact O-CA 3.25Å; A402-I411 HydrophobicContact CB-CG2 3.83Å; W403-I411 VanDerWaalsContact CZ3-C 3.48Å
412T97.1Very high94.3Very high0 Ų030.7 Ų30.70%017%0.168CC..EExtended strand (participates in β ladder)trans-141.4153.2168-161.30000109.7H11 L379 T380 W400 L401 W403H11-T412 WeakPolarHBondContact CB-OG1 3.44Å; L379-T412 HydrophobicContact CB-CG2 4.16Å; L379-T412 HydrophobicContact CD1-CG2 4.33Å; T380-T412 HydrophobicContact CG2-CG2 4.25Å; W400-T412 WeakPolarHBondContact CA-O 3.38Å; L401-T412 HydrophobicContact CB-CG2 4.34Å; L401-T412 PolarHBondContact N-O 2.96Å; L401-T412 PolarHBondContact O-N 2.78Å; W403-T412 HydrophobicContact CH2-CG2 4.39Å; W403-T412 HydrophobicContact CZ3-CG2 3.86Å
413E95.9Very high93.9Very high86 Ų8632.9 Ų32.940%0.40218%0.18SC..EExtended strand (participates in β ladder)trans-69.6147.3171.2-67.5178.5176.500109.7Q399 W400Q399-E413 WeakPolarHBondContact O-CA 3.22Å; W400-E413 HydrophobicContact CE3-CG 3.86Å; W400-E413 HydrophobicContact CH2-CG 3.44Å; W400-E413 VanDerWaalsContact CH2-CG 3.44Å; W400-E413 WeakPolarHBondContact CH2-OE1 3.34Å; W400-E413 HydrophobicContact CZ2-CG 4.23Å; W400-E413 HydrophobicContact CZ3-CB 4.35Å; W400-E413 HydrophobicContact CZ3-CG 3.24Å
414T94.3Very high93.6Very high1 Ų135.4 Ų35.41%0.00619%0.193CC..  trans-96.1-29.1176.260.90000112.4F394 G398 Q399 L401 R416F394-T414 HydrophobicContact CD1-CG2 3.89Å; F394-T414 HydrophobicContact CE1-CG2 3.84Å; G398-T414 WeakPolarHBondContact O-CB 3.4Å; G398-T414 VanDerWaalsContact O-CG2 3.23Å; G398-T414 WeakPolarHBondContact O-CG2 3.46Å; G398-T414 PolarHBondContact O-OG1 3.2Å; Q399-T414 PolarHBondContact O-N 3.15Å; Q399-T414 PolarHBondContact O-OG1 3.05Å; L401-T414 HydrophobicContact CB-CG2 4.04Å; T414-R416 WeakPolarHBondContact O-CG 3.03Å; T414-R416 PolarHBondContact O-N 3.21Å; T414-R416 PolarHBondContact O-NH1 3.33Å; T414-R416 PolarHBondContact OG1-N 3.09Å
415D81.5Confident93.3Very high87 Ų8737.7 Ų37.747%0.46521%0.206SC..  trans49.141-165.9-70.2-25000112.7H11H11-D415 IonicContact CE1-OD2 3.86Å; H11-D415 PolarHBondContact CE1-OD2 2.92Å; H11-D415 IonicContact ND1-OD2 3.35Å; H11-D415 PolarHBondContact ND1-OD2 3.12Å
416R77.8Confident93.2Very high112 Ų11240.1 Ų40.142%0.42322%0.22SC..  trans-128.40-178.7-63.7-58.9177.5-80.5-4.8113.7E377 T414E377-R416 IonicContact OE2-CZ 3.33Å; E377-R416 IonicContact OE2-NH2 3.06Å; E377-R416 PolarHBondContact OE2-NH2 2.92Å; T414-R416 WeakPolarHBondContact O-CG 3.03Å; T414-R416 PolarHBondContact O-N 3.21Å; T414-R416 PolarHBondContact O-NH1 3.33Å; T414-R416 PolarHBondContact OG1-N 3.09Å

Retrieved 416 of 416 residues in 118.9 ms (Link to these results)

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