X5J4H1_MOUSE Loading...

IgG1 heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4H1, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 100 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
1A90.9Very high95.2Very high101 Ų10168.1 Ų68.184%0.83547%0.473SS*.  0157.8000000110.1S70 L71A1-S70 PolarHBondContact O-N 3.26Å; A1-S70 VanDerWaalsContact O-N 3.15Å; A1-L71 HydrophobicContact CB-CB 4.33Å; A1-L71 HydrophobicContact CB-CD1 4.45Å; A1-L71 PolarHBondContact O-N 2.99Å; A1-L71 VanDerWaalsContact O-N 3.08Å
2S95.5Very high94.8Very high82 Ų8266.4 Ų66.457%0.57345%0.451SS*.  trans-141.1154.6177.166.90000110.2L68S2-L68 CarbonylContact C-O 3.39Å; S2-L68 WeakPolarHBondContact CA-O 3.41Å; S2-L68 VanDerWaalsContact CB-O 3.23Å; S2-L68 WeakPolarHBondContact CB-O 3.35Å
3V97.4Very high94.7Very high36 Ų3666.5 Ų66.522%0.21845%0.445CS..EExtended strand (participates in β ladder)trans-138.9139.6176.667.30000110F5 Q67 L68 L71 V96V3-F5 HydrophobicContact CG1-CD2 4.34Å; V3-F5 HydrophobicContact CG1-CE2 3.5Å; V3-F5 HydrophobicContact CG1-CZ 3.69Å; V3-F5 HydrophobicContact CG2-CE1 4.4Å; V3-F5 HydrophobicContact CG2-CE2 4.45Å; V3-F5 HydrophobicContact CG2-CZ 4.2Å; V3-Q67 WeakPolarHBondContact O-CA 3.3Å; V3-Q67 PolarHBondContact O-NE2 2.92Å; V3-L68 HydrophobicContact CG1-CB 4.1Å; V3-L68 PolarHBondContact N-O 2.99Å; V3-L68 PolarHBondContact O-N 3.15Å; V3-L71 HydrophobicContact CB-CD1 4.01Å; V3-L71 HydrophobicContact CG1-CD1 3.81Å; V3-L71 HydrophobicContact CG1-CD2 4.3Å; V3-V96 HydrophobicContact CG2-CG2 4.49Å
4K98.1Very high94.7Very high122 Ų12261.8 Ų61.853%0.5341%0.413SS..EExtended strand (participates in β ladder)trans-113123.4175.6-161.5177175.7-175.40109.6L66K4-L66 CarbonylContact C-O 3.59Å; K4-L66 WeakPolarHBondContact CA-O 3.31Å
5F98Very high94.7Very high10 Ų1063.9 Ų63.94%0.04441%0.413CS..EExtended strand (participates in β ladder)trans-97.9148.7170.6-54.3-84.7000109.9V3 W21 Y65 L66 L68 Y79 T94 V96V3-F5 HydrophobicContact CG1-CD2 4.34Å; V3-F5 HydrophobicContact CG1-CE2 3.5Å; V3-F5 HydrophobicContact CG1-CZ 3.69Å; V3-F5 HydrophobicContact CG2-CE1 4.4Å; V3-F5 HydrophobicContact CG2-CE2 4.45Å; V3-F5 HydrophobicContact CG2-CZ 4.2Å; F5-W21 HydrophobicContact CB-CH2 3.55Å; F5-W21 HydrophobicContact CB-CZ3 3.54Å; F5-W21 HydrophobicContact CG-CZ3 4.25Å; F5-Y65 WeakPolarHBondContact O-CA 3.34Å; F5-L66 HydrophobicContact CB-CB 4.37Å; F5-L66 HydrophobicContact CD2-CB 4.2Å; F5-L66 HydrophobicContact CD2-CD2 3.88Å; F5-L66 HydrophobicContact CD2-CG 4.07Å; F5-L66 WeakPolarHBondContact CD2-O 3.46Å; F5-L66 HydrophobicContact CE2-CD2 4.25Å; F5-L66 PolarHBondContact N-O 3.08Å; F5-L66 PolarHBondContact O-N 3.09Å; F5-L66 VanDerWaalsContact O-N 3.09Å; F5-L68 HydrophobicContact CE2-CD1 3.94Å; F5-L68 HydrophobicContact CE2-CG 4.27Å; F5-Y79 AromaticContact CE1-CD2 3.97Å; F5-Y79 HydrophobicContact CE1-CD2 3.97Å; F5-Y79 HydrophobicContact CE1-CG 4.04Å; F5-Y79 HydrophobicContact CE2-CD1 4.13Å; F5-Y79 HydrophobicContact CE2-CD2 4.2Å; F5-Y79 AromaticContact CE2-CG 3.92Å; F5-Y79 HydrophobicContact CE2-CG 3.92Å; F5-Y79 HydrophobicContact CZ-CD1 4.16Å; F5-Y79 AromaticContact CZ-CD2 3.43Å; F5-Y79 HydrophobicContact CZ-CD2 3.43Å; F5-Y79 VanDerWaalsContact CZ-CD2 3.43Å; F5-Y79 AromaticContact CZ-CE2 3.99Å; F5-Y79 HydrophobicContact CZ-CE2 3.99Å; F5-Y79 AromaticContact CZ-CG 3.52Å; F5-Y79 HydrophobicContact CZ-CG 3.52Å; F5-T94 HydrophobicContact CD1-CG2 4.23Å; F5-T94 HydrophobicContact CE1-CG2 4.07Å; F5-V96 HydrophobicContact CE1-CG2 3.49Å; F5-V96 VanDerWaalsContact CE1-CG2 3.49Å; F5-V96 HydrophobicContact CZ-CG2 3.47Å; F5-V96 VanDerWaalsContact CZ-CG2 3.47Å
6S97.9Very high94.6Very high82 Ų8267.3 Ų67.357%0.57343%0.426SS*.EExtended strand (participates in β ladder)trans-125.6139.9171.255.40000109.5A64S6-A64 CarbonylContact C-O 3.57Å; S6-A64 WeakPolarHBondContact CA-O 3.23Å
7C96.9Very high94.5Very high17 Ų1763.9 Ų63.912%0.11541%0.405CS..EExtended strand (participates in β ladder)trans-132.3105.1175.4178.30000109.1W21 T63 A64 C81C7-W21 HydrophobicContact CB-CH2 3.83Å; C7-W21 HydrophobicContact CB-CZ2 3.98Å; C7-T63 CarbonylContact O-C 3.59Å; C7-T63 WeakPolarHBondContact O-CA 3.24Å; C7-A64 PolarHBondContact N-O 2.97Å; C7-A64 PolarHBondContact O-N 2.93Å; C7-C81 HydrophobicContact CB-CB 3.44Å; C7-C81 VanDerWaalsContact CB-CB 3.44Å; C7-C81 WeakPolarHBondContact CB-SG 3.31Å; C7-C81 WeakPolarHBondContact SG-CB 3.38Å; C7-C81 CovalentContact SG-SG 2.02Å; C7-C81 PolarHBondContact SG-SG 3.27Å
8T96.8Very high94.6Very high91 Ų9165.3 Ų65.356%0.55840%0.402SS*.EExtended strand (participates in β ladder)trans-90119.9179.3-55.80000109.4T63T8-T63 WeakPolarHBondContact CB-OG1 3.27Å; T8-T63 WeakPolarHBondContact CG2-OG1 3.46Å; T8-T63 PolarHBondContact OG1-OG1 3.5Å
9A93.3Very high94.7Very high10 Ų1062.1 Ų62.18%0.08338%0.382CS..  trans-71.3137175.300000110.2F12 I14 N62A9-F12 HydrophobicContact CB-CD1 4.39Å; A9-F12 HydrophobicContact CB-CD2 4.08Å; A9-F12 HydrophobicContact CB-CE1 3.83Å; A9-F12 HydrophobicContact CB-CE2 3.47Å; A9-F12 VanDerWaalsContact CB-CE2 3.47Å; A9-F12 HydrophobicContact CB-CZ 3.33Å; A9-I14 HydrophobicContact CB-CB 4.13Å; A9-I14 HydrophobicContact CB-CD1 4.25Å; A9-I14 HydrophobicContact CB-CG1 4.12Å; A9-N62 WeakPolarHBondContact CB-ND2 3.42Å; A9-N62 PolarHBondContact N-O 2.79Å; A9-N62 PolarHBondContact O-ND2 3.3Å
10S92.1Very high94.8Very high110 Ų11059.5 Ų59.577%0.76937%0.365SS*.  trans-130.7136.3176.5-175.90000109.1F12S10-F12 VanDerWaalsContact C-N 3.28Å; S10-F12 WeakPolarHBondContact O-CD1 3.47Å; S10-F12 PolarHBondContact O-N 2.76Å
11G90.7Very high94.9Very high88 Ų8856.9 Ų56.991%0.90735%0.348SS*.SBendtrans80.5-0.4-177.900000115.4
12F89.7Confident95.2Very high48 Ų4852.5 Ų52.521%0.21131%0.311CS..SBendtrans-150.3159.2172.264.7-84.4000111A9 S10 T17 M19 N62 R83A9-F12 HydrophobicContact CB-CD1 4.39Å; A9-F12 HydrophobicContact CB-CD2 4.08Å; A9-F12 HydrophobicContact CB-CE1 3.83Å; A9-F12 HydrophobicContact CB-CE2 3.47Å; A9-F12 VanDerWaalsContact CB-CE2 3.47Å; A9-F12 HydrophobicContact CB-CZ 3.33Å; S10-F12 VanDerWaalsContact C-N 3.28Å; S10-F12 WeakPolarHBondContact O-CD1 3.47Å; S10-F12 PolarHBondContact O-N 2.76Å; F12-T17 HydrophobicContact CD2-CG2 3.88Å; F12-T17 HydrophobicContact CE2-CG2 3.65Å; F12-M19 HydrophobicContact CE2-SD 4.17Å; F12-M19 HydrophobicContact CZ-SD 4.24Å; F12-N62 PolarHBondContact O-ND2 2.02Å; F12-R83 HydrophobicContact CE2-CG 4.25Å; F12-R83 HydrophobicContact CZ-CB 4.42Å; F12-R83 HydrophobicContact CZ-CG 4.31Å
13N93.8Very high95.2Very high68 Ų6848.7 Ų48.736%0.36428%0.284SS..  trans-86.2123.6172.8167.421.1000109.3K15 D16N13-K15 PolarHBondContact O-N 3.03Å; N13-K15 VanDerWaalsContact O-N 3.15Å; N13-K15 PolarHBondContact OD1-N 3Å; N13-K15 VanDerWaalsContact OD1-N 3.13Å; N13-D16 VanDerWaalsContact CB-OD2 3.28Å; N13-D16 WeakPolarHBondContact CB-OD2 3.45Å; N13-D16 PolarHBondContact ND2-OD1 3.14Å; N13-D16 PolarHBondContact ND2-OD2 2.88Å; N13-D16 PolarHBondContact O-N 3.21Å; N13-D16 VanDerWaalsContact O-N 3.09Å
14I94.6Very high95.2Very high0 Ų050.4 Ų50.40%029%0.29CS..G310 helixtrans-64.7-20.7-173.7-152.2174.7000112.4A9 D16 T17 M19 P38 T59 N62 A64A9-I14 HydrophobicContact CB-CB 4.13Å; A9-I14 HydrophobicContact CB-CD1 4.25Å; A9-I14 HydrophobicContact CB-CG1 4.12Å; I14-D16 PolarHBondContact O-N 3.14Å; I14-T17 VanDerWaalsContact O-O 3.04Å; I14-M19 HydrophobicContact CD1-CG 3.85Å; I14-M19 HydrophobicContact CD1-SD 4.44Å; I14-M19 HydrophobicContact CG1-CG 3.6Å; I14-M19 HydrophobicContact CG1-SD 4.02Å; I14-P38 HydrophobicContact CG1-CB 4.47Å; I14-P38 HydrophobicContact CG1-CG 4.04Å; I14-P38 HydrophobicContact CG2-CB 4.08Å; I14-P38 WeakPolarHBondContact O-CB 3.47Å; I14-P38 WeakPolarHBondContact O-CG 3.43Å; I14-T59 HydrophobicContact CG2-CG2 4.23Å; I14-N62 WeakPolarHBondContact CB-OD1 3.31Å; I14-N62 VanDerWaalsContact CG2-OD1 3.31Å; I14-N62 WeakPolarHBondContact CG2-OD1 3.38Å; I14-N62 PolarHBondContact N-OD1 3.45Å; I14-A64 HydrophobicContact CD1-CB 3.89Å
15K95.5Very high94.9Very high94 Ų9447.1 Ų47.141%0.40927%0.274SS..G310 helixtrans-69.2-20.4175.6-69-171.6-179.4-173.90113.8N13 T17 A39 T59N13-K15 PolarHBondContact O-N 3.03Å; N13-K15 VanDerWaalsContact O-N 3.15Å; N13-K15 PolarHBondContact OD1-N 3Å; N13-K15 VanDerWaalsContact OD1-N 3.13Å; K15-T17 VanDerWaalsContact C-N 3.29Å; K15-T17 PolarHBondContact O-N 2.88Å; K15-A39 HydrophobicContact CB-CB 4.46Å; K15-T59 HydrophobicContact CD-CG2 4.13Å; K15-T59 VanDerWaalsContact CE-CG2 3.47Å; K15-T59 WeakPolarHBondContact CE-OG1 3.42Å; K15-T59 HydrophobicContact CG-CG2 3.52Å
16D93.3Very high94.2Very high118 Ų11851.4 Ų51.463%0.63130%0.303SS*.G310 helixtrans-90.74.1-170.4-56.7-31.3000112.4N13 I14N13-D16 VanDerWaalsContact CB-OD2 3.28Å; N13-D16 WeakPolarHBondContact CB-OD2 3.45Å; N13-D16 PolarHBondContact ND2-OD1 3.14Å; N13-D16 PolarHBondContact ND2-OD2 2.88Å; N13-D16 PolarHBondContact O-N 3.21Å; N13-D16 VanDerWaalsContact O-N 3.09Å; I14-D16 PolarHBondContact O-N 3.14Å
17T92.6Very high93.5Very high10 Ų1057.5 Ų57.56%0.06132%0.322CS..SBendtrans-152.9158.2-175178.70000110.6F12 I14 K15 M19 P38 R83 E84F12-T17 HydrophobicContact CD2-CG2 3.88Å; F12-T17 HydrophobicContact CE2-CG2 3.65Å; I14-T17 VanDerWaalsContact O-O 3.04Å; K15-T17 VanDerWaalsContact C-N 3.29Å; K15-T17 PolarHBondContact O-N 2.88Å; T17-M19 HydrophobicContact CG2-SD 4.4Å; T17-P38 WeakPolarHBondContact O-CD 2.98Å; T17-R83 HydrophobicContact CG2-CG 3.64Å; T17-R83 WeakPolarHBondContact OG1-CG 3.46Å; T17-E84 PolarHBondContact OG1-N 3.06Å
18Y95.1Very high92.8Very high89 Ų8961.6 Ų61.635%0.34934%0.34SS..  trans-79151.3165.3-58-105000111K35 I36 D37 E84Y18-K35 HydrophobicContact CD1-CD 4.03Å; Y18-K35 HydrophobicContact CD1-CG 4.32Å; Y18-K35 HydrophobicContact CG-CD 4.31Å; Y18-I36 VanDerWaalsContact CA-O 3.28Å; Y18-I36 WeakPolarHBondContact CA-O 3.44Å; Y18-D37 HydrophobicContact CD1-CB 3.71Å; Y18-D37 HydrophobicContact CE1-CB 3.47Å; Y18-D37 VanDerWaalsContact CE1-CB 3.47Å; Y18-E84 WeakPolarHBondContact CB-OE2 3.48Å; Y18-E84 HydrophobicContact CD2-CB 4.45Å; Y18-E84 WeakPolarHBondContact CD2-OE2 3.28Å; Y18-E84 PolarHBondContact O-N 3.43Å
19M96.4Very high92.3Very high4 Ų460 Ų602%0.0234%0.341CS..EExtended strand (participates in β ladder)trans-113.2118.5173.2-67.2-58.6-55.800109.8F12 I14 T17 K35 I36 P38 A64 C81F12-M19 HydrophobicContact CE2-SD 4.17Å; F12-M19 HydrophobicContact CZ-SD 4.24Å; I14-M19 HydrophobicContact CD1-CG 3.85Å; I14-M19 HydrophobicContact CD1-SD 4.44Å; I14-M19 HydrophobicContact CG1-CG 3.6Å; I14-M19 HydrophobicContact CG1-SD 4.02Å; T17-M19 HydrophobicContact CG2-SD 4.4Å; M19-K35 CarbonylContact O-C 3.54Å; M19-K35 WeakPolarHBondContact O-CA 3.36Å; M19-K35 WeakPolarHBondContact O-CB 3.23Å; M19-I36 HydrophobicContact CB-CG2 4.05Å; M19-I36 PolarHBondContact N-O 2.96Å; M19-I36 PolarHBondContact O-N 2.79Å; M19-P38 HydrophobicContact CG-CG 4.2Å; M19-A64 HydrophobicContact CB-CB 4.02Å; M19-A64 HydrophobicContact CG-CB 4.13Å; M19-C81 HydrophobicContact CE-CB 4.28Å
20H96.9Very high92.3Very high10 Ų1064 Ų645%0.04636%0.361CS..EExtended strand (participates in β ladder)trans-93.4149.5178.2-67.1-111.3000110.7W32 G34 K35 C81 A82 E84H20-W32 AromaticContact CG-NE1 3.85Å; H20-W32 AromaticContact ND1-CD1 3.79Å; H20-W32 AromaticContact ND1-CE2 3.92Å; H20-W32 AromaticContact ND1-NE1 3.04Å; H20-W32 PolarHBondContact ND1-NE1 2.81Å; H20-G34 WeakPolarHBondContact CA-O 3.39Å; H20-K35 WeakPolarHBondContact CE1-CD 3.25Å; H20-C81 CarbonylContact O-C 3.55Å; H20-C81 WeakPolarHBondContact O-CA 3.22Å; H20-A82 HydrophobicContact CB-CB 4.4Å; H20-A82 PolarHBondContact N-O 3.04Å; H20-A82 PolarHBondContact O-N 2.76Å; H20-E84 VanDerWaalsContact NE2-CB 3.34Å; H20-E84 WeakPolarHBondContact NE2-CB 3.17Å; H20-E84 VanDerWaalsContact NE2-CD 3.33Å; H20-E84 WeakPolarHBondContact NE2-CG 3.5Å; H20-E84 IonicContact NE2-OE1 3.87Å; H20-E84 IonicContact NE2-OE2 3.35Å; H20-E84 PolarHBondContact NE2-OE2 2.85Å
21W97.8Very high92.5Very high5 Ų560.4 Ų60.42%0.01933%0.332CS..EExtended strand (participates in β ladder)trans-119.4135.7169.4-72.193.8000110.1F5 C7 I33 G34 A64 L66 Y80 C81F5-W21 HydrophobicContact CB-CH2 3.55Å; F5-W21 HydrophobicContact CB-CZ3 3.54Å; F5-W21 HydrophobicContact CG-CZ3 4.25Å; C7-W21 HydrophobicContact CB-CH2 3.83Å; C7-W21 HydrophobicContact CB-CZ2 3.98Å; W21-I33 HydrophobicContact CB-CB 4.13Å; W21-I33 HydrophobicContact CB-CD1 4.33Å; W21-I33 WeakPolarHBondContact O-CB 3.21Å; W21-I33 PolarHBondContact O-N 2.75Å; W21-G34 PolarHBondContact N-O 2.94Å; W21-A64 HydrophobicContact CZ2-CB 4.45Å; W21-L66 HydrophobicContact CB-CD2 4.1Å; W21-L66 HydrophobicContact CD2-CB 3.43Å; W21-L66 VanDerWaalsContact CD2-CB 3.43Å; W21-L66 HydrophobicContact CD2-CD2 3.91Å; W21-L66 HydrophobicContact CD2-CG 4.23Å; W21-L66 VanDerWaalsContact CE2-CB 3.48Å; W21-L66 HydrophobicContact CE3-CB 3.7Å; W21-L66 HydrophobicContact CE3-CD2 3.7Å; W21-L66 HydrophobicContact CE3-CG 4.35Å; W21-L66 HydrophobicContact CG-CB 3.91Å; W21-L66 HydrophobicContact CG-CD2 4.09Å; W21-L66 HydrophobicContact CG-CG 4.41Å; W21-L66 HydrophobicContact CH2-CB 4.04Å; W21-L66 HydrophobicContact CZ2-CB 3.8Å; W21-L66 HydrophobicContact CZ3-CB 3.99Å; W21-L66 HydrophobicContact CZ3-CD2 4.42Å; W21-Y80 WeakPolarHBondContact CA-O 3.23Å; W21-C81 HydrophobicContact CD2-CB 4.41Å; W21-C81 HydrophobicContact CE3-CB 4.23Å; W21-C81 HydrophobicContact CH2-CB 4.23Å; W21-C81 HydrophobicContact CZ2-CB 4.39Å; W21-C81 HydrophobicContact CZ3-CB 4.14Å
22V96.9Very high92.8Very high9 Ų960 Ų606%0.05530%0.303CS..EExtended strand (participates in β ladder)trans-137.3137.5-173.5-175.70000109.4L30 E31 Y79 Y80 W90V22-L30 HydrophobicContact CG1-CB 3.79Å; V22-L30 HydrophobicContact CG1-CD2 3.88Å; V22-L30 HydrophobicContact CG1-CG 4.3Å; V22-E31 CarbonylContact C-O 3.57Å; V22-E31 WeakPolarHBondContact CA-O 3.37Å; V22-E31 WeakPolarHBondContact CG1-O 3.31Å; V22-Y79 WeakPolarHBondContact O-CA 3.23Å; V22-Y80 PolarHBondContact N-O 2.91Å; V22-Y80 PolarHBondContact O-N 2.78Å; V22-W90 HydrophobicContact CB-CH2 4.14Å; V22-W90 HydrophobicContact CB-CZ3 3.86Å; V22-W90 HydrophobicContact CG1-CH2 4.09Å; V22-W90 HydrophobicContact CG1-CZ3 4.02Å; V22-W90 HydrophobicContact CG2-CH2 3.79Å; V22-W90 HydrophobicContact CG2-CZ3 3.91Å
23K96.2Very high93.2Very high2 Ų257.8 Ų57.81%0.00929%0.293CS..EExtended strand (participates in β ladder)trans-104.4135174.3-179.4-177.6-179.6-177.10109.1E31 I33 F49 E74 D75 A77 Y79K23-E31 HydrophobicContact CB-CB 4.36Å; K23-E31 PolarHBondContact N-O 2.67Å; K23-E31 PolarHBondContact O-N 3.23Å; K23-I33 HydrophobicContact CB-CD1 4.02Å; K23-I33 HydrophobicContact CB-CG1 4.14Å; K23-F49 HydrophobicContact CB-CZ 4.49Å; K23-F49 HydrophobicContact CD-CE1 4.07Å; K23-F49 HydrophobicContact CD-CZ 3.97Å; K23-E74 PolarHBondContact NZ-O 3.11Å; K23-D75 IonicContact NZ-OD1 3.27Å; K23-A77 HydrophobicContact CD-CB 4.15Å; K23-A77 HydrophobicContact CG-CB 3.51Å; K23-Y79 HydrophobicContact CB-CD1 4.2Å; K23-Y79 HydrophobicContact CB-CE1 3.93Å; K23-Y79 HydrophobicContact CD-CE1 4.01Å; K23-Y79 WeakPolarHBondContact CE-OH 3.34Å; K23-Y79 HydrophobicContact CG-CD1 4.35Å; K23-Y79 HydrophobicContact CG-CE1 3.76Å
24Q95.9Very high93.4Very high71 Ų7154.5 Ų54.533%0.33228%0.276SS..EExtended strand (participates in β ladder)trans-121116.9170.5-168.4-179.126.500109.6L30 A77 V78 Y80Q24-L30 HydrophobicContact CB-CD2 3.78Å; Q24-L30 HydrophobicContact CG-CD2 3.88Å; Q24-A77 WeakPolarHBondContact O-CA 3.43Å; Q24-A77 VanDerWaalsContact O-CB 3.24Å; Q24-A77 WeakPolarHBondContact O-CB 3.27Å; Q24-V78 PolarHBondContact N-O 3.12Å; Q24-V78 PolarHBondContact O-N 2.98Å; Q24-Y80 HydrophobicContact CB-CD2 4.33Å; Q24-Y80 HydrophobicContact CB-CE2 3.73Å; Q24-Y80 PolarHBondContact OE1-OH 3.48Å
25R92Very high93.5Very high54 Ų5455.6 Ų55.620%0.20428%0.28CS..  trans-89.4146.3172.8-83.3-173.4-109.2-167.1-11.3110E27 Q28 E31 A77R25-E27 PolarHBondContact O-N 3.06Å; R25-Q28 HydrophobicContact CB-CB 3.75Å; R25-Q28 HydrophobicContact CB-CG 4.4Å; R25-Q28 PolarHBondContact O-N 3.36Å; R25-Q28 VanDerWaalsContact O-N 3.09Å; R25-Q28 VanDerWaalsContact O-O 3.07Å; R25-E31 IonicContact CZ-OE2 2.76Å; R25-E31 VanDerWaalsContact CZ-OE2 3.27Å; R25-E31 IonicContact NE-OE2 3.67Å; R25-E31 PolarHBondContact NE-OE2 2.58Å; R25-E31 IonicContact NH2-OE1 3.21Å; R25-E31 IonicContact NH2-OE2 3.03Å; R25-E31 PolarHBondContact NH2-OE2 2.81Å; R25-A77 HydrophobicContact CG-CB 3.97Å
26P83.3Confident93.6Very high100 Ų10051.4 Ų51.465%0.64926%0.262SS*.THydrogen-bonded Turntrans-52130.5169.6-22.933.2000109.5Q28P26-Q28 PolarHBondContact O-N 2.96Å; P26-Q28 VanDerWaalsContact O-N 3.08Å
27E83.1Confident93.8Very high209 Ų20946.5 Ų46.598%0.97724%0.236SC*.THydrogen-bonded Turntrans65.84.2179.3-49.5180173.500116.2R25R25-E27 PolarHBondContact O-N 3.06Å
28Q81.9Confident94Very high104 Ų10446.5 Ų46.549%0.48624%0.236SC..SBendtrans-116.4154.7174.3-76.91763.500110.6R25 P26R25-Q28 HydrophobicContact CB-CB 3.75Å; R25-Q28 HydrophobicContact CB-CG 4.4Å; R25-Q28 PolarHBondContact O-N 3.36Å; R25-Q28 VanDerWaalsContact O-N 3.09Å; R25-Q28 VanDerWaalsContact O-O 3.07Å; P26-Q28 PolarHBondContact O-N 2.96Å; P26-Q28 VanDerWaalsContact O-N 3.08Å
29G88Confident94.1Very high56 Ų5645.2 Ų45.258%0.57724%0.244SC*.  trans-64.8177.5176.500000113E31G29-E31 PolarHBondContact O-N 2.88Å
30L93.5Very high94.1Very high96 Ų9649.4 Ų49.450%0.50327%0.267SS..EExtended strand (participates in β ladder)trans-69.6128.3172.1-64.3173.4000110V22 Q24 W90V22-L30 HydrophobicContact CG1-CB 3.79Å; V22-L30 HydrophobicContact CG1-CD2 3.88Å; V22-L30 HydrophobicContact CG1-CG 4.3Å; Q24-L30 HydrophobicContact CB-CD2 3.78Å; Q24-L30 HydrophobicContact CG-CD2 3.88Å; L30-W90 HydrophobicContact CD1-CH2 3.89Å; L30-W90 HydrophobicContact CD1-CZ3 4.4Å
31E95.6Very high94.1Very high34 Ų3451 Ų5116%0.15929%0.285CS..EExtended strand (participates in β ladder)trans-106.3117.2171.6-63.2-170.9101.600108.9V22 K23 R25 G29 K48 F49V22-E31 CarbonylContact C-O 3.57Å; V22-E31 WeakPolarHBondContact CA-O 3.37Å; V22-E31 WeakPolarHBondContact CG1-O 3.31Å; K23-E31 HydrophobicContact CB-CB 4.36Å; K23-E31 PolarHBondContact N-O 2.67Å; K23-E31 PolarHBondContact O-N 3.23Å; R25-E31 IonicContact CZ-OE2 2.76Å; R25-E31 VanDerWaalsContact CZ-OE2 3.27Å; R25-E31 IonicContact NE-OE2 3.67Å; R25-E31 PolarHBondContact NE-OE2 2.58Å; R25-E31 IonicContact NH2-OE1 3.21Å; R25-E31 IonicContact NH2-OE2 3.03Å; R25-E31 PolarHBondContact NH2-OE2 2.81Å; G29-E31 PolarHBondContact O-N 2.88Å; E31-K48 IonicContact OE1-NZ 3.54Å; E31-K48 PolarHBondContact OE1-NZ 2.76Å; E31-F49 HydrophobicContact CB-CE2 4.44Å; E31-F49 HydrophobicContact CB-CZ 4.44Å
32W96.3Very high94.1Very high80 Ų8055.8 Ų55.830%0.30331%0.312SS..EExtended strand (participates in β ladder)trans-71.7129.9173.9-178.270.4000110.1H20 G34 K35 Q44 D46H20-W32 AromaticContact CG-NE1 3.85Å; H20-W32 AromaticContact ND1-CD1 3.79Å; H20-W32 AromaticContact ND1-CE2 3.92Å; H20-W32 AromaticContact ND1-NE1 3.04Å; H20-W32 PolarHBondContact ND1-NE1 2.81Å; W32-G34 VanDerWaalsContact CE2-C 3.45Å; W32-G34 VanDerWaalsContact CE2-CA 3.49Å; W32-G34 PolarHBondContact NE1-O 2.85Å; W32-G34 VanDerWaalsContact NE1-O 3.12Å; W32-K35 HydrophobicContact CZ2-CB 3.95Å; W32-K35 HydrophobicContact CZ2-CD 4.28Å; W32-K35 HydrophobicContact CZ2-CG 3.94Å; W32-Q44 HydrophobicContact CH2-CB 4.07Å; W32-D46 HydrophobicContact CE3-CB 3.91Å; W32-D46 HydrophobicContact CZ3-CB 4.23Å; W32-D46 VanDerWaalsContact O-CB 3.23Å; W32-D46 WeakPolarHBondContact O-CB 3.34Å
33I97.7Very high94.1Very high0 Ų058 Ų580%033%0.325CS..EExtended strand (participates in β ladder)trans-92.3-45.4-179.2-60176.4000110.1W21 K23 Y45 D46 F49 A53 L66 Y79W21-I33 HydrophobicContact CB-CB 4.13Å; W21-I33 HydrophobicContact CB-CD1 4.33Å; W21-I33 WeakPolarHBondContact O-CB 3.21Å; W21-I33 PolarHBondContact O-N 2.75Å; K23-I33 HydrophobicContact CB-CD1 4.02Å; K23-I33 HydrophobicContact CB-CG1 4.14Å; I33-Y45 WeakPolarHBondContact O-CA 2.98Å; I33-D46 PolarHBondContact O-N 2.89Å; I33-F49 HydrophobicContact CB-CD2 4.35Å; I33-F49 HydrophobicContact CB-CG 4.3Å; I33-F49 HydrophobicContact CG1-CD1 4.22Å; I33-F49 HydrophobicContact CG1-CD2 4.35Å; I33-F49 HydrophobicContact CG1-CE1 4.05Å; I33-F49 HydrophobicContact CG1-CE2 4.17Å; I33-F49 HydrophobicContact CG1-CG 4.36Å; I33-F49 HydrophobicContact CG1-CZ 4.02Å; I33-F49 HydrophobicContact CG2-CB 3.89Å; I33-F49 HydrophobicContact CG2-CD1 4.04Å; I33-F49 HydrophobicContact CG2-CD2 4.37Å; I33-F49 HydrophobicContact CG2-CG 3.84Å; I33-A53 HydrophobicContact CG2-CB 3.84Å; I33-L66 HydrophobicContact CD1-CD2 3.7Å; I33-L66 HydrophobicContact CG2-CD1 4.12Å; I33-Y79 HydrophobicContact CD1-CD1 3.8Å; I33-Y79 HydrophobicContact CD1-CE1 3.94Å
34G97.8Very high94.2Very high0 Ų063.4 Ų63.40%035%0.35CS..EExtended strand (participates in β ladder)trans167178.4-172.900000112.4H20 W21 W32 Q44H20-G34 WeakPolarHBondContact CA-O 3.39Å; W21-G34 PolarHBondContact N-O 2.94Å; W32-G34 VanDerWaalsContact CE2-C 3.45Å; W32-G34 VanDerWaalsContact CE2-CA 3.49Å; W32-G34 PolarHBondContact NE1-O 2.85Å; W32-G34 VanDerWaalsContact NE1-O 3.12Å; G34-Q44 CarbonylContact C-O 3.59Å; G34-Q44 WeakPolarHBondContact CA-O 3.23Å
35K97.5Very high94.3Very high23 Ų2362.8 Ų62.810%0.135%0.345CS..EExtended strand (participates in β ladder)trans-140.9160.8173.174.1-176-172.7164.40111.8Y18 M19 H20 W32 T43 Q44 E84Y18-K35 HydrophobicContact CD1-CD 4.03Å; Y18-K35 HydrophobicContact CD1-CG 4.32Å; Y18-K35 HydrophobicContact CG-CD 4.31Å; M19-K35 CarbonylContact O-C 3.54Å; M19-K35 WeakPolarHBondContact O-CA 3.36Å; M19-K35 WeakPolarHBondContact O-CB 3.23Å; H20-K35 WeakPolarHBondContact CE1-CD 3.25Å; W32-K35 HydrophobicContact CZ2-CB 3.95Å; W32-K35 HydrophobicContact CZ2-CD 4.28Å; W32-K35 HydrophobicContact CZ2-CG 3.94Å; K35-T43 VanDerWaalsContact O-CA 3.3Å; K35-T43 WeakPolarHBondContact O-CA 3.45Å; K35-Q44 HydrophobicContact CG-CB 4.3Å; K35-Q44 PolarHBondContact N-O 2.88Å; K35-Q44 PolarHBondContact O-N 2.84Å; K35-E84 IonicContact NZ-OE1 2.87Å; K35-E84 PolarHBondContact NZ-OE1 2.92Å; K35-E84 IonicContact NZ-OE2 2.72Å; K35-E84 PolarHBondContact NZ-OE2 2.82Å
36I98Very high94.6Very high5 Ų562.3 Ų62.33%0.02635%0.347CS..EExtended strand (participates in β ladder)trans-126.9141.1169.8-173.7163.8000110.2Y18 M19 P38 N42 T43 I55 A57Y18-I36 VanDerWaalsContact CA-O 3.28Å; Y18-I36 WeakPolarHBondContact CA-O 3.44Å; M19-I36 HydrophobicContact CB-CG2 4.05Å; M19-I36 PolarHBondContact N-O 2.96Å; M19-I36 PolarHBondContact O-N 2.79Å; I36-P38 HydrophobicContact CG2-CG 4.36Å; I36-P38 WeakPolarHBondContact O-CD 3.02Å; I36-N42 CarbonylContact C-O 3.55Å; I36-N42 WeakPolarHBondContact CA-O 3.34Å; I36-T43 HydrophobicContact CB-CG2 3.93Å; I36-T43 HydrophobicContact CD1-CG2 3.9Å; I36-T43 HydrophobicContact CG1-CG2 3.81Å; I36-I55 HydrophobicContact CB-CG2 3.6Å; I36-I55 HydrophobicContact CD1-CG2 4.38Å; I36-I55 HydrophobicContact CG2-CG2 3.53Å; I36-A57 HydrophobicContact CD1-CB 4Å; I36-A57 HydrophobicContact CG2-CB 4.49Å
37D97.5Very high95.2Very high16 Ų1662.4 Ų62.49%0.08635%0.348CS..  trans-87.1105.8159.5-174.8-25000108.6Y18 A39 N40 G41 N42Y18-D37 HydrophobicContact CD1-CB 3.71Å; Y18-D37 HydrophobicContact CE1-CB 3.47Å; Y18-D37 VanDerWaalsContact CE1-CB 3.47Å; D37-A39 PolarHBondContact O-N 3.34Å; D37-A39 VanDerWaalsContact OD1-CB 3.23Å; D37-A39 WeakPolarHBondContact OD1-CB 3.4Å; D37-A39 PolarHBondContact OD1-N 3.27Å; D37-N40 VanDerWaalsContact CB-OD1 3.31Å; D37-N40 WeakPolarHBondContact CB-OD1 2.82Å; D37-N40 VanDerWaalsContact CG-OD1 3.29Å; D37-N40 PolarHBondContact O-N 2.92Å; D37-N40 PolarHBondContact OD2-ND2 3.42Å; D37-N40 PolarHBondContact OD2-OD1 2.75Å; D37-G41 VanDerWaalsContact O-CA 3.23Å; D37-G41 WeakPolarHBondContact O-CA 3.34Å; D37-G41 PolarHBondContact O-N 3.03Å; D37-N42 HydrophobicContact CB-CB 4.25Å; D37-N42 PolarHBondContact N-O 3.31Å
38P97.1Very high95.7Very high10 Ų1059.4 Ų59.47%0.06533%0.331CS..THydrogen-bonded Turntrans-70.5-15.3-177.5-22.139.2000113.1I14 T17 M19 I36 A57 T59I14-P38 HydrophobicContact CG1-CB 4.47Å; I14-P38 HydrophobicContact CG1-CG 4.04Å; I14-P38 HydrophobicContact CG2-CB 4.08Å; I14-P38 WeakPolarHBondContact O-CB 3.47Å; I14-P38 WeakPolarHBondContact O-CG 3.43Å; T17-P38 WeakPolarHBondContact O-CD 2.98Å; M19-P38 HydrophobicContact CG-CG 4.2Å; I36-P38 HydrophobicContact CG2-CG 4.36Å; I36-P38 WeakPolarHBondContact O-CD 3.02Å; P38-A57 HydrophobicContact CB-CB 3.83Å; P38-A57 HydrophobicContact CG-CB 4.19Å; P38-T59 HydrophobicContact CB-CG2 4.08Å; P38-T59 VanDerWaalsContact O-CG2 3.25Å; P38-T59 WeakPolarHBondContact O-CG2 3.28Å
39A96.6Very high96.4Very high62 Ų6254.9 Ų54.951%0.51231%0.31SS..THydrogen-bonded Turntrans-71.9-35.3178.800000112.5K15 D37K15-A39 HydrophobicContact CB-CB 4.46Å; D37-A39 PolarHBondContact O-N 3.34Å; D37-A39 VanDerWaalsContact OD1-CB 3.23Å; D37-A39 WeakPolarHBondContact OD1-CB 3.4Å; D37-A39 PolarHBondContact OD1-N 3.27Å
40N96.6Very high96.7Very high92 Ų9258.7 Ų58.749%0.49231%0.313SS..THydrogen-bonded Turntrans-129.1-4.7-175.959.538.2000114.3D37 N42D37-N40 VanDerWaalsContact CB-OD1 3.31Å; D37-N40 WeakPolarHBondContact CB-OD1 2.82Å; D37-N40 VanDerWaalsContact CG-OD1 3.29Å; D37-N40 PolarHBondContact O-N 2.92Å; D37-N40 PolarHBondContact OD2-ND2 3.42Å; D37-N40 PolarHBondContact OD2-OD1 2.75Å; N40-N42 VanDerWaalsContact C-N 3.32Å; N40-N42 VanDerWaalsContact CG-ND2 3.3Å; N40-N42 PolarHBondContact ND2-ND2 3.1Å; N40-N42 WeakPolarHBondContact OD1-CB 3.48Å; N40-N42 PolarHBondContact OD1-N 3.06Å; N40-N42 PolarHBondContact OD1-ND2 3.08Å
41G96.5Very high96.7Very high43 Ų4357.8 Ų57.844%0.44333%0.326SS..  trans79.66.8178.800000114.8D37 T43D37-G41 VanDerWaalsContact O-CA 3.23Å; D37-G41 WeakPolarHBondContact O-CA 3.34Å; D37-G41 PolarHBondContact O-N 3.03Å; G41-T43 PolarHBondContact O-N 3.1Å
42N97.4Very high96.7Very high106 Ų10658.2 Ų58.257%0.56733%0.328SS*.  trans-65.4131179.3-73.8-32.4000110.6I36 D37 N40I36-N42 CarbonylContact C-O 3.55Å; I36-N42 WeakPolarHBondContact CA-O 3.34Å; D37-N42 HydrophobicContact CB-CB 4.25Å; D37-N42 PolarHBondContact N-O 3.31Å; N40-N42 VanDerWaalsContact C-N 3.32Å; N40-N42 VanDerWaalsContact CG-ND2 3.3Å; N40-N42 PolarHBondContact ND2-ND2 3.1Å; N40-N42 WeakPolarHBondContact OD1-CB 3.48Å; N40-N42 PolarHBondContact OD1-N 3.06Å; N40-N42 PolarHBondContact OD1-ND2 3.08Å
43T98.2Very high96.8Very high55 Ų5554.7 Ų54.734%0.33732%0.316SS..EExtended strand (participates in β ladder)trans-119.3147.5-179.249.80000111.4K35 I36 G41 Y45 I55K35-T43 VanDerWaalsContact O-CA 3.3Å; K35-T43 WeakPolarHBondContact O-CA 3.45Å; I36-T43 HydrophobicContact CB-CG2 3.93Å; I36-T43 HydrophobicContact CD1-CG2 3.9Å; I36-T43 HydrophobicContact CG1-CG2 3.81Å; G41-T43 PolarHBondContact O-N 3.1Å; T43-Y45 WeakPolarHBondContact OG1-CE2 3.01Å; T43-I55 HydrophobicContact CG2-CB 4.26Å
44Q97.8Very high96.9Very high115 Ų11558.4 Ų58.454%0.53734%0.338SS..EExtended strand (participates in β ladder)trans-130.8144.3169.5-64.8178.91.700108.3W32 G34 K35W32-Q44 HydrophobicContact CH2-CB 4.07Å; G34-Q44 CarbonylContact C-O 3.59Å; G34-Q44 WeakPolarHBondContact CA-O 3.23Å; K35-Q44 HydrophobicContact CG-CB 4.3Å; K35-Q44 PolarHBondContact N-O 2.88Å; K35-Q44 PolarHBondContact O-N 2.84Å
45Y98.3Very high96.9Very high59 Ų5958.7 Ų58.723%0.23134%0.34CS..EExtended strand (participates in β ladder)trans-129.9149.4-176.5-61-88.4000109.8I33 T43 A53 I55I33-Y45 WeakPolarHBondContact O-CA 2.98Å; T43-Y45 WeakPolarHBondContact OG1-CE2 3.01Å; Y45-A53 HydrophobicContact CD1-CB 4.25Å; Y45-A53 HydrophobicContact CE1-CB 4.19Å; Y45-I55 HydrophobicContact CD1-CD1 4.11Å; Y45-I55 HydrophobicContact CE1-CB 4.32Å; Y45-I55 HydrophobicContact CE1-CD1 3.7Å; Y45-I55 HydrophobicContact CE1-CG1 3.8Å; Y45-I55 PolarHBondContact OH-N 3.12Å; Y45-I55 VanDerWaalsContact OH-N 3.13Å
46D97.4Very high96.9Very high44 Ų4460.6 Ų60.624%0.23535%0.353CS..  trans-69.1136.2158.9-179.1-69000108.7W32 I33 K48 F49 Q50W32-D46 HydrophobicContact CE3-CB 3.91Å; W32-D46 HydrophobicContact CZ3-CB 4.23Å; W32-D46 VanDerWaalsContact O-CB 3.23Å; W32-D46 WeakPolarHBondContact O-CB 3.34Å; I33-D46 PolarHBondContact O-N 2.89Å; D46-K48 PolarHBondContact O-N 2.9Å; D46-K48 VanDerWaalsContact OD1-CB 3.23Å; D46-K48 WeakPolarHBondContact OD1-CB 3.14Å; D46-K48 VanDerWaalsContact OD1-CG 3.31Å; D46-K48 WeakPolarHBondContact OD1-CG 3.49Å; D46-K48 PolarHBondContact OD1-N 3.12Å; D46-F49 HydrophobicContact CB-CD2 4.07Å; D46-F49 PolarHBondContact O-N 2.9Å; D46-Q50 PolarHBondContact O-N 3.17Å
47P96.8Very high96.9Very high102 Ų10262 Ų6266%0.66237%0.365SS*.THydrogen-bonded Turntrans-52.4-29.8-178.1-29.135.8000114.7F49 Q50P47-F49 PolarHBondContact O-N 2.81Å; P47-Q50 PolarHBondContact O-N 2.75Å
48K93.9Very high96.9Very high146 Ų14664 Ų6464%0.63538%0.376SS*.THydrogen-bonded Turntrans-64.5-28177.4-65.9172.5174.8176.70113.3E31 D46E31-K48 IonicContact OE1-NZ 3.54Å; E31-K48 PolarHBondContact OE1-NZ 2.76Å; D46-K48 PolarHBondContact O-N 2.9Å; D46-K48 VanDerWaalsContact OD1-CB 3.23Å; D46-K48 WeakPolarHBondContact OD1-CB 3.14Å; D46-K48 VanDerWaalsContact OD1-CG 3.31Å; D46-K48 WeakPolarHBondContact OD1-CG 3.49Å; D46-K48 PolarHBondContact OD1-N 3.12Å
49F95.7Very high96.9Very high8 Ų865.8 Ų65.84%0.03539%0.387CS..THydrogen-bonded Turntrans-104.2-5.7-176.5-63.8-85.5000112.7K23 E31 I33 D46 P47 G51 K52 A53K23-F49 HydrophobicContact CB-CZ 4.49Å; K23-F49 HydrophobicContact CD-CE1 4.07Å; K23-F49 HydrophobicContact CD-CZ 3.97Å; E31-F49 HydrophobicContact CB-CE2 4.44Å; E31-F49 HydrophobicContact CB-CZ 4.44Å; I33-F49 HydrophobicContact CB-CD2 4.35Å; I33-F49 HydrophobicContact CB-CG 4.3Å; I33-F49 HydrophobicContact CG1-CD1 4.22Å; I33-F49 HydrophobicContact CG1-CD2 4.35Å; I33-F49 HydrophobicContact CG1-CE1 4.05Å; I33-F49 HydrophobicContact CG1-CE2 4.17Å; I33-F49 HydrophobicContact CG1-CG 4.36Å; I33-F49 HydrophobicContact CG1-CZ 4.02Å; I33-F49 HydrophobicContact CG2-CB 3.89Å; I33-F49 HydrophobicContact CG2-CD1 4.04Å; I33-F49 HydrophobicContact CG2-CD2 4.37Å; I33-F49 HydrophobicContact CG2-CG 3.84Å; D46-F49 HydrophobicContact CB-CD2 4.07Å; D46-F49 PolarHBondContact O-N 2.9Å; P47-F49 PolarHBondContact O-N 2.81Å; F49-G51 PolarHBondContact O-N 2.87Å; F49-K52 PolarHBondContact O-N 3.35Å; F49-A53 HydrophobicContact CB-CB 4.12Å; F49-A53 PolarHBondContact O-N 3.04Å
50Q94.9Very high96.9Very high137 Ų13768 Ų6864%0.6440%0.399SS*.THydrogen-bonded Turntrans-61.5128.7176.8-166.7166-5.400110.5D46 P47 K52D46-Q50 PolarHBondContact O-N 3.17Å; P47-Q50 PolarHBondContact O-N 2.75Å; Q50-K52 PolarHBondContact O-N 2.72Å
51G93.8Very high97Very high76 Ų7665.7 Ų65.778%0.78439%0.39SS*.THydrogen-bonded Turntrans81.7-14.2-17500000115F49F49-G51 PolarHBondContact O-N 2.87Å
52K96.1Very high97Very high44 Ų4465.4 Ų65.419%0.19138%0.378CS..THydrogen-bonded Turntrans-98.7-40.4173.9-167.4175.9-169.5170.80112.5F49 Q50 S69 D75F49-K52 PolarHBondContact O-N 3.35Å; Q50-K52 PolarHBondContact O-N 2.72Å; K52-S69 WeakPolarHBondContact CE-O 3.35Å; K52-S69 VanDerWaalsContact CG-O 3.23Å; K52-S69 WeakPolarHBondContact CG-O 3.2Å; K52-S69 PolarHBondContact O-N 2.85Å; K52-S69 PolarHBondContact O-OG 3.13Å; K52-D75 WeakPolarHBondContact CE-OD2 3.41Å; K52-D75 IonicContact NZ-OD1 2.75Å; K52-D75 PolarHBondContact NZ-OD1 3.09Å; K52-D75 IonicContact NZ-OD2 2.58Å; K52-D75 PolarHBondContact NZ-OD2 3.15Å
53A97.9Very high97Very high6 Ų660.6 Ų60.65%0.0535%0.353CS..EExtended strand (participates in β ladder)trans-97.6139.6-178.900000111.9I33 Y45 F49 L66 Q67 L68I33-A53 HydrophobicContact CG2-CB 3.84Å; Y45-A53 HydrophobicContact CD1-CB 4.25Å; Y45-A53 HydrophobicContact CE1-CB 4.19Å; F49-A53 HydrophobicContact CB-CB 4.12Å; F49-A53 PolarHBondContact O-N 3.04Å; A53-L66 HydrophobicContact CB-CD1 3.86Å; A53-Q67 CarbonylContact C-O 3.51Å; A53-Q67 WeakPolarHBondContact CA-O 3.35Å; A53-L68 HydrophobicContact CB-CD2 3.77Å
54T98.4Very high97Very high77 Ų7758 Ų5847%0.47234%0.337SS..EExtended strand (participates in β ladder)trans-125.2119.1165.9-55.10000108.3T56 Q67T54-T56 HydrophobicContact CG2-CG2 4.21Å; T54-Q67 PolarHBondContact N-O 2.88Å; T54-Q67 PolarHBondContact O-N 2.99Å
55I98.5Very high97Very high6 Ų654.9 Ų54.93%0.03132%0.32CS..EExtended strand (participates in β ladder)trans-103.8131.8177.1-58.6165.6000108.6I36 T43 Y45 Y65 L66I36-I55 HydrophobicContact CB-CG2 3.6Å; I36-I55 HydrophobicContact CD1-CG2 4.38Å; I36-I55 HydrophobicContact CG2-CG2 3.53Å; T43-I55 HydrophobicContact CG2-CB 4.26Å; Y45-I55 HydrophobicContact CD1-CD1 4.11Å; Y45-I55 HydrophobicContact CE1-CB 4.32Å; Y45-I55 HydrophobicContact CE1-CD1 3.7Å; Y45-I55 HydrophobicContact CE1-CG1 3.8Å; Y45-I55 PolarHBondContact OH-N 3.12Å; Y45-I55 VanDerWaalsContact OH-N 3.13Å; I55-Y65 WeakPolarHBondContact CA-O 3.19Å; I55-L66 HydrophobicContact CG1-CD1 3.78Å
56T98.4Very high97Very high63 Ų6352 Ų5239%0.38731%0.309SS..EExtended strand (participates in β ladder)trans-137168.3174.865.20000110.7T54 A64 Y65T54-T56 HydrophobicContact CG2-CG2 4.21Å; T56-A64 CarbonylContact O-C 3.56Å; T56-Y65 PolarHBondContact N-O 2.83Å; T56-Y65 PolarHBondContact O-N 2.87Å
57A98.1Very high97.1Very high34 Ų3452.6 Ų52.628%0.28131%0.311SS..EExtended strand (participates in β ladder)trans-141.5144.3173.300000110.5I36 P38 T63I36-A57 HydrophobicContact CD1-CB 4Å; I36-A57 HydrophobicContact CG2-CB 4.49Å; P38-A57 HydrophobicContact CB-CB 3.83Å; P38-A57 HydrophobicContact CG-CB 4.19Å; A57-T63 CarbonylContact C-O 3.57Å; A57-T63 WeakPolarHBondContact CA-O 3.44Å
58D97.7Very high97.2Very high58 Ų5847.8 Ų47.831%0.3128%0.279SS..EExtended strand (participates in β ladder)trans-115.3109.9167.7174.311.7000108.3S60 S61 N62 T63 Y65D58-S60 VanDerWaalsContact C-N 3.32Å; D58-S60 WeakPolarHBondContact OD1-CB 3.32Å; D58-S60 PolarHBondContact OD1-N 3.08Å; D58-S60 PolarHBondContact OD1-OG 3.2Å; D58-S60 PolarHBondContact OD2-OG 2.84Å; D58-S61 WeakPolarHBondContact CB-OG 3.46Å; D58-S61 PolarHBondContact O-OG 2.86Å; D58-S61 WeakPolarHBondContact OD2-CB 3.18Å; D58-S61 PolarHBondContact OD2-OG 3.02Å; D58-N62 PolarHBondContact O-N 3.35Å; D58-N62 VanDerWaalsContact O-N 3.11Å; D58-T63 PolarHBondContact N-O 2.78Å; D58-T63 PolarHBondContact O-N 3.04Å; D58-Y65 HydrophobicContact CB-CE2 3.97Å
59T96.9Very high97.3Very high48 Ų4842.7 Ų42.729%0.29426%0.262SS..THydrogen-bonded Turntrans-80.4-16.8-175.863.40000112.9I14 K15 P38I14-T59 HydrophobicContact CG2-CG2 4.23Å; K15-T59 HydrophobicContact CD-CG2 4.13Å; K15-T59 VanDerWaalsContact CE-CG2 3.47Å; K15-T59 WeakPolarHBondContact CE-OG1 3.42Å; K15-T59 HydrophobicContact CG-CG2 3.52Å; P38-T59 HydrophobicContact CB-CG2 4.08Å; P38-T59 VanDerWaalsContact O-CG2 3.25Å; P38-T59 WeakPolarHBondContact O-CG2 3.28Å
60S96.3Very high97.2Very high108 Ų10846.6 Ų46.676%0.75529%0.291SS*.THydrogen-bonded Turntrans-72.8-34.7174.472.30000111.6D58D58-S60 VanDerWaalsContact C-N 3.32Å; D58-S60 WeakPolarHBondContact OD1-CB 3.32Å; D58-S60 PolarHBondContact OD1-N 3.08Å; D58-S60 PolarHBondContact OD1-OG 3.2Å; D58-S60 PolarHBondContact OD2-OG 2.84Å
61S97.4Very high97.2Very high45 Ų4541.3 Ų41.332%0.31527%0.266SS..THydrogen-bonded Turntrans-99.17.8175.561.90000113.4D58 T63D58-S61 WeakPolarHBondContact CB-OG 3.46Å; D58-S61 PolarHBondContact O-OG 2.86Å; D58-S61 WeakPolarHBondContact OD2-CB 3.18Å; D58-S61 PolarHBondContact OD2-OG 3.02Å; S61-T63 PolarHBondContact O-N 2.78Å; S61-T63 PolarHBondContact O-OG1 2.92Å
62N96.9Very high97.3Very high36 Ų3640.7 Ų40.719%0.19325%0.247CC..THydrogen-bonded Turntrans51.438.2-179.4-149.541.5000113.2A9 F12 I14 D58A9-N62 WeakPolarHBondContact CB-ND2 3.42Å; A9-N62 PolarHBondContact N-O 2.79Å; A9-N62 PolarHBondContact O-ND2 3.3Å; F12-N62 PolarHBondContact O-ND2 2.02Å; I14-N62 WeakPolarHBondContact CB-OD1 3.31Å; I14-N62 VanDerWaalsContact CG2-OD1 3.31Å; I14-N62 WeakPolarHBondContact CG2-OD1 3.38Å; I14-N62 PolarHBondContact N-OD1 3.45Å; D58-N62 PolarHBondContact O-N 3.35Å; D58-N62 VanDerWaalsContact O-N 3.11Å
63T98Very high97.1Very high6 Ų642.2 Ų42.24%0.03726%0.264CS..EExtended strand (participates in β ladder)trans-128.9129.3-168.3-610000112.1C7 T8 A57 D58 S61 Y65C7-T63 CarbonylContact O-C 3.59Å; C7-T63 WeakPolarHBondContact O-CA 3.24Å; T8-T63 WeakPolarHBondContact CB-OG1 3.27Å; T8-T63 WeakPolarHBondContact CG2-OG1 3.46Å; T8-T63 PolarHBondContact OG1-OG1 3.5Å; A57-T63 CarbonylContact C-O 3.57Å; A57-T63 WeakPolarHBondContact CA-O 3.44Å; D58-T63 PolarHBondContact N-O 2.78Å; D58-T63 PolarHBondContact O-N 3.04Å; S61-T63 PolarHBondContact O-N 2.78Å; S61-T63 PolarHBondContact O-OG1 2.92Å; T63-Y65 HydrophobicContact CG2-CD1 4.28Å; T63-Y65 HydrophobicContact CG2-CD2 4.42Å; T63-Y65 HydrophobicContact CG2-CE1 3.66Å; T63-Y65 HydrophobicContact CG2-CE2 3.8Å; T63-Y65 WeakPolarHBondContact CG2-OH 3.36Å
64A97.9Very high96.8Very high0 Ų048 Ų480%029%0.29CS..EExtended strand (participates in β ladder)trans-95.8151.8168.700000110.7S6 C7 I14 M19 W21 T56S6-A64 CarbonylContact C-O 3.57Å; S6-A64 WeakPolarHBondContact CA-O 3.23Å; C7-A64 PolarHBondContact N-O 2.97Å; C7-A64 PolarHBondContact O-N 2.93Å; I14-A64 HydrophobicContact CD1-CB 3.89Å; M19-A64 HydrophobicContact CB-CB 4.02Å; M19-A64 HydrophobicContact CG-CB 4.13Å; W21-A64 HydrophobicContact CZ2-CB 4.45Å; T56-A64 CarbonylContact O-C 3.56Å
65Y98.5Very high96.6Very high49 Ų4944.5 Ų44.519%0.19227%0.268CS..EExtended strand (participates in β ladder)trans-131.4145.8-179.5-56.2-86.9000111.3F5 I55 T56 D58 T63F5-Y65 WeakPolarHBondContact O-CA 3.34Å; I55-Y65 WeakPolarHBondContact CA-O 3.19Å; T56-Y65 PolarHBondContact N-O 2.83Å; T56-Y65 PolarHBondContact O-N 2.87Å; D58-Y65 HydrophobicContact CB-CE2 3.97Å; T63-Y65 HydrophobicContact CG2-CD1 4.28Å; T63-Y65 HydrophobicContact CG2-CD2 4.42Å; T63-Y65 HydrophobicContact CG2-CE1 3.66Å; T63-Y65 HydrophobicContact CG2-CE2 3.8Å; T63-Y65 WeakPolarHBondContact CG2-OH 3.36Å
66L98.6Very high96.4Very high0 Ų046.4 Ų46.40%028%0.28CS..EExtended strand (participates in β ladder)trans-124.3121.4167.916970.1000108.2K4 F5 W21 I33 A53 I55 L68 Y79K4-L66 CarbonylContact C-O 3.59Å; K4-L66 WeakPolarHBondContact CA-O 3.31Å; F5-L66 HydrophobicContact CB-CB 4.37Å; F5-L66 HydrophobicContact CD2-CB 4.2Å; F5-L66 HydrophobicContact CD2-CD2 3.88Å; F5-L66 HydrophobicContact CD2-CG 4.07Å; F5-L66 WeakPolarHBondContact CD2-O 3.46Å; F5-L66 HydrophobicContact CE2-CD2 4.25Å; F5-L66 PolarHBondContact N-O 3.08Å; F5-L66 PolarHBondContact O-N 3.09Å; F5-L66 VanDerWaalsContact O-N 3.09Å; W21-L66 HydrophobicContact CB-CD2 4.1Å; W21-L66 HydrophobicContact CD2-CB 3.43Å; W21-L66 VanDerWaalsContact CD2-CB 3.43Å; W21-L66 HydrophobicContact CD2-CD2 3.91Å; W21-L66 HydrophobicContact CD2-CG 4.23Å; W21-L66 VanDerWaalsContact CE2-CB 3.48Å; W21-L66 HydrophobicContact CE3-CB 3.7Å; W21-L66 HydrophobicContact CE3-CD2 3.7Å; W21-L66 HydrophobicContact CE3-CG 4.35Å; W21-L66 HydrophobicContact CG-CB 3.91Å; W21-L66 HydrophobicContact CG-CD2 4.09Å; W21-L66 HydrophobicContact CG-CG 4.41Å; W21-L66 HydrophobicContact CH2-CB 4.04Å; W21-L66 HydrophobicContact CZ2-CB 3.8Å; W21-L66 HydrophobicContact CZ3-CB 3.99Å; W21-L66 HydrophobicContact CZ3-CD2 4.42Å; I33-L66 HydrophobicContact CD1-CD2 3.7Å; I33-L66 HydrophobicContact CG2-CD1 4.12Å; A53-L66 HydrophobicContact CB-CD1 3.86Å; I55-L66 HydrophobicContact CG1-CD1 3.78Å; L66-L68 HydrophobicContact CD1-CD2 3.99Å; L66-L68 HydrophobicContact CD2-CD2 4.29Å; L66-L68 HydrophobicContact CD2-CG 4.25Å; L66-L68 HydrophobicContact CG-CD2 4.23Å; L66-L68 HydrophobicContact CG-CG 4.23Å; L66-Y79 HydrophobicContact CD2-CD1 4.36Å
67Q98.4Very high96.4Very high55 Ų5543.5 Ų43.526%0.25726%0.263SS..EExtended strand (participates in β ladder)trans-103.1123.5168.7-179.372.457.400108.5V3 A53 T54V3-Q67 WeakPolarHBondContact O-CA 3.3Å; V3-Q67 PolarHBondContact O-NE2 2.92Å; A53-Q67 CarbonylContact C-O 3.51Å; A53-Q67 WeakPolarHBondContact CA-O 3.35Å; T54-Q67 PolarHBondContact N-O 2.88Å; T54-Q67 PolarHBondContact O-N 2.99Å
68L97.9Very high96.3Very high1 Ų143.7 Ų43.71%0.00526%0.26CS..EExtended strand (participates in β ladder)trans-102.7137.1166.5-61.9179000109.3S2 V3 F5 A53 L66 L71 Y79S2-L68 CarbonylContact C-O 3.39Å; S2-L68 WeakPolarHBondContact CA-O 3.41Å; S2-L68 VanDerWaalsContact CB-O 3.23Å; S2-L68 WeakPolarHBondContact CB-O 3.35Å; V3-L68 HydrophobicContact CG1-CB 4.1Å; V3-L68 PolarHBondContact N-O 2.99Å; V3-L68 PolarHBondContact O-N 3.15Å; F5-L68 HydrophobicContact CE2-CD1 3.94Å; F5-L68 HydrophobicContact CE2-CG 4.27Å; A53-L68 HydrophobicContact CB-CD2 3.77Å; L66-L68 HydrophobicContact CD1-CD2 3.99Å; L66-L68 HydrophobicContact CD2-CD2 4.29Å; L66-L68 HydrophobicContact CD2-CG 4.25Å; L66-L68 HydrophobicContact CG-CD2 4.23Å; L66-L68 HydrophobicContact CG-CG 4.23Å; L68-L71 HydrophobicContact CB-CD2 3.73Å; L68-L71 HydrophobicContact CD1-CD2 4.28Å; L68-Y79 HydrophobicContact CD1-CD1 4.13Å; L68-Y79 HydrophobicContact CD1-CE1 3.4Å
69S96.8Very high96.3Very high39 Ų3941.1 Ų41.127%0.27325%0.246SC..  trans-117.9164.5177.661.20000110.5K52 L71K52-S69 WeakPolarHBondContact CE-O 3.35Å; K52-S69 VanDerWaalsContact CG-O 3.23Å; K52-S69 WeakPolarHBondContact CG-O 3.2Å; K52-S69 PolarHBondContact O-N 2.85Å; K52-S69 PolarHBondContact O-OG 3.13Å; S69-L71 VanDerWaalsContact C-N 3.27Å; S69-L71 PolarHBondContact O-N 3.02Å
70S94.5Very high96.3Very high91 Ų9141 Ų4164%0.63624%0.241SC*.SBendtrans50.546.3177.5-57.80000113.2A1A1-S70 PolarHBondContact O-N 3.26Å; A1-S70 VanDerWaalsContact O-N 3.15Å
71L95.1Very high96.3Very high25 Ų2536.4 Ų36.413%0.13121%0.209CC..  trans-60.8139.4-177.9-66.3175.4000111.9A1 V3 L68 S69 D75 V98A1-L71 HydrophobicContact CB-CB 4.33Å; A1-L71 HydrophobicContact CB-CD1 4.45Å; A1-L71 PolarHBondContact O-N 2.99Å; A1-L71 VanDerWaalsContact O-N 3.08Å; V3-L71 HydrophobicContact CB-CD1 4.01Å; V3-L71 HydrophobicContact CG1-CD1 3.81Å; V3-L71 HydrophobicContact CG1-CD2 4.3Å; L68-L71 HydrophobicContact CB-CD2 3.73Å; L68-L71 HydrophobicContact CD1-CD2 4.28Å; S69-L71 VanDerWaalsContact C-N 3.27Å; S69-L71 PolarHBondContact O-N 3.02Å; L71-D75 VanDerWaalsContact CA-OD2 3.25Å; L71-D75 WeakPolarHBondContact CA-OD2 3.04Å; L71-D75 HydrophobicContact CD2-CB 3.8Å; L71-V98 HydrophobicContact CB-CG1 4.25Å; L71-V98 HydrophobicContact CB-CG2 4.2Å; L71-V98 HydrophobicContact CD1-CG2 4.26Å
72T94.4Very high96.2Very high63 Ų6334.4 Ų34.439%0.38720%0.195SC..  trans-124.9171.7173.767.20000110.1E74 D75 V98T72-E74 PolarHBondContact O-N 3.43Å; T72-E74 VanDerWaalsContact O-N 3.14Å; T72-D75 PolarHBondContact N-OD2 2.86Å; T72-D75 WeakPolarHBondContact O-CB 3.44Å; T72-D75 PolarHBondContact O-N 2.84Å; T72-V98 WeakPolarHBondContact O-CB 3.39Å; T72-V98 WeakPolarHBondContact O-CG1 2.98Å
73S93.3Very high96Very high76 Ų7634.4 Ų34.453%0.53119%0.192SC..G310 helixtrans-56.4-28.917752.40000113.3D75 T76 V98S73-D75 PolarHBondContact O-N 3.41Å; S73-T76 VanDerWaalsContact O-CB 3.31Å; S73-T76 WeakPolarHBondContact O-CB 3.18Å; S73-T76 PolarHBondContact O-N 2.79Å; S73-T76 VanDerWaalsContact O-N 3.12Å; S73-T76 PolarHBondContact O-OG1 3.09Å; S73-T76 VanDerWaalsContact O-OG1 3.06Å; S73-V98 WeakPolarHBondContact CA-O 3.39Å
74E90.9Very high95.3Very high128 Ų12837.3 Ų37.360%0.59821%0.205SC*.G310 helixtrans-66.6-15.2175.7-61-175.4178.900113.8K23 T72 T76K23-E74 PolarHBondContact NZ-O 3.11Å; T72-E74 PolarHBondContact O-N 3.43Å; T72-E74 VanDerWaalsContact O-N 3.14Å; E74-T76 VanDerWaalsContact C-N 3.28Å
75D93.9Very high94.1Very high4 Ų441.9 Ų41.92%0.02123%0.229CC..G310 helixtrans-84.5-1174.6-59.3-51.3000113.6K23 K52 L71 T72 S73 A77 Y79 V98K23-D75 IonicContact NZ-OD1 3.27Å; K52-D75 WeakPolarHBondContact CE-OD2 3.41Å; K52-D75 IonicContact NZ-OD1 2.75Å; K52-D75 PolarHBondContact NZ-OD1 3.09Å; K52-D75 IonicContact NZ-OD2 2.58Å; K52-D75 PolarHBondContact NZ-OD2 3.15Å; L71-D75 VanDerWaalsContact CA-OD2 3.25Å; L71-D75 WeakPolarHBondContact CA-OD2 3.04Å; L71-D75 HydrophobicContact CD2-CB 3.8Å; T72-D75 PolarHBondContact N-OD2 2.86Å; T72-D75 WeakPolarHBondContact O-CB 3.44Å; T72-D75 PolarHBondContact O-N 2.84Å; S73-D75 PolarHBondContact O-N 3.41Å; D75-A77 PolarHBondContact O-N 3.46Å; D75-A77 VanDerWaalsContact O-N 3.11Å; D75-Y79 WeakPolarHBondContact O-CE2 3.21Å; D75-Y79 PolarHBondContact O-OH 3.33Å; D75-V98 HydrophobicContact CB-CG2 4.36Å
76T95.4Very high92.5Very high45 Ų4543.1 Ų43.128%0.27626%0.258SS..  trans-64.1111.1171.1-62.70000109.8S73 E74 V96 T97 V98S73-T76 VanDerWaalsContact O-CB 3.31Å; S73-T76 WeakPolarHBondContact O-CB 3.18Å; S73-T76 PolarHBondContact O-N 2.79Å; S73-T76 VanDerWaalsContact O-N 3.12Å; S73-T76 PolarHBondContact O-OG1 3.09Å; S73-T76 VanDerWaalsContact O-OG1 3.06Å; E74-T76 VanDerWaalsContact C-N 3.28Å; T76-V96 VanDerWaalsContact CA-O 3.27Å; T76-V96 WeakPolarHBondContact CA-O 3.25Å; T76-T97 HydrophobicContact CG2-CG2 4.31Å; T76-V98 PolarHBondContact OG1-N 3.27Å; T76-V98 PolarHBondContact OG1-O 2.92Å
77A96.4Very high91Very high3 Ų347.5 Ų47.53%0.02528%0.279CS..EExtended strand (participates in β ladder)trans-170.2170.7-170.400000111K23 Q24 R25 D75 Y79 V96K23-A77 HydrophobicContact CD-CB 4.15Å; K23-A77 HydrophobicContact CG-CB 3.51Å; Q24-A77 WeakPolarHBondContact O-CA 3.43Å; Q24-A77 VanDerWaalsContact O-CB 3.24Å; Q24-A77 WeakPolarHBondContact O-CB 3.27Å; R25-A77 HydrophobicContact CG-CB 3.97Å; D75-A77 PolarHBondContact O-N 3.46Å; D75-A77 VanDerWaalsContact O-N 3.11Å; A77-Y79 HydrophobicContact CB-CD2 4.42Å; A77-Y79 HydrophobicContact CB-CE2 3.79Å; A77-V96 PolarHBondContact N-O 2.64Å; A77-V96 PolarHBondContact O-N 3.4Å
78V97.3Very high89.8Confident38 Ų3848.9 Ų48.923%0.2329%0.288CS..EExtended strand (participates in β ladder)trans-95.2132.9163.3-169.70000109Q24 Y80 T94Q24-V78 PolarHBondContact N-O 3.12Å; Q24-V78 PolarHBondContact O-N 2.98Å; V78-Y80 HydrophobicContact CB-CE2 3.74Å; V78-Y80 HydrophobicContact CG1-CD2 4.29Å; V78-Y80 HydrophobicContact CG1-CE1 4.07Å; V78-Y80 HydrophobicContact CG1-CE2 3.52Å; V78-Y80 WeakPolarHBondContact CG1-OH 3.23Å; V78-T94 WeakPolarHBondContact CA-O 3.42Å
79Y97.8Very high89.1Confident4 Ų455.6 Ų55.62%0.01632%0.315CS..EExtended strand (participates in β ladder)trans-111.2129.2-178.7-67.7-93.1000110.5F5 V22 K23 I33 L66 L68 D75 A77 G93 T94 V96F5-Y79 AromaticContact CE1-CD2 3.97Å; F5-Y79 HydrophobicContact CE1-CD2 3.97Å; F5-Y79 HydrophobicContact CE1-CG 4.04Å; F5-Y79 HydrophobicContact CE2-CD1 4.13Å; F5-Y79 HydrophobicContact CE2-CD2 4.2Å; F5-Y79 AromaticContact CE2-CG 3.92Å; F5-Y79 HydrophobicContact CE2-CG 3.92Å; F5-Y79 HydrophobicContact CZ-CD1 4.16Å; F5-Y79 AromaticContact CZ-CD2 3.43Å; F5-Y79 HydrophobicContact CZ-CD2 3.43Å; F5-Y79 VanDerWaalsContact CZ-CD2 3.43Å; F5-Y79 AromaticContact CZ-CE2 3.99Å; F5-Y79 HydrophobicContact CZ-CE2 3.99Å; F5-Y79 AromaticContact CZ-CG 3.52Å; F5-Y79 HydrophobicContact CZ-CG 3.52Å; V22-Y79 WeakPolarHBondContact O-CA 3.23Å; K23-Y79 HydrophobicContact CB-CD1 4.2Å; K23-Y79 HydrophobicContact CB-CE1 3.93Å; K23-Y79 HydrophobicContact CD-CE1 4.01Å; K23-Y79 WeakPolarHBondContact CE-OH 3.34Å; K23-Y79 HydrophobicContact CG-CD1 4.35Å; K23-Y79 HydrophobicContact CG-CE1 3.76Å; I33-Y79 HydrophobicContact CD1-CD1 3.8Å; I33-Y79 HydrophobicContact CD1-CE1 3.94Å; L66-Y79 HydrophobicContact CD2-CD1 4.36Å; L68-Y79 HydrophobicContact CD1-CD1 4.13Å; L68-Y79 HydrophobicContact CD1-CE1 3.4Å; D75-Y79 WeakPolarHBondContact O-CE2 3.21Å; D75-Y79 PolarHBondContact O-OH 3.33Å; A77-Y79 HydrophobicContact CB-CD2 4.42Å; A77-Y79 HydrophobicContact CB-CE2 3.79Å; Y79-G93 CarbonylContact O-C 3.57Å; Y79-G93 VanDerWaalsContact O-CA 3.27Å; Y79-G93 WeakPolarHBondContact O-CA 3.41Å; Y79-T94 PolarHBondContact N-O 2.62Å; Y79-T94 PolarHBondContact O-N 2.77Å; Y79-V96 HydrophobicContact CD2-CB 4.25Å; Y79-V96 HydrophobicContact CD2-CG2 4.16Å; Y79-V96 HydrophobicContact CE2-CB 4.01Å; Y79-V96 HydrophobicContact CE2-CG2 4.32Å
80Y97.1Very high88.9Confident44 Ų4458.4 Ų58.417%0.17332%0.319CS..EExtended strand (participates in β ladder)trans-118.6148-177.2-59.8-89.9000110.6W21 V22 Q24 V78 W90 G91 G93W21-Y80 WeakPolarHBondContact CA-O 3.23Å; V22-Y80 PolarHBondContact N-O 2.91Å; V22-Y80 PolarHBondContact O-N 2.78Å; Q24-Y80 HydrophobicContact CB-CD2 4.33Å; Q24-Y80 HydrophobicContact CB-CE2 3.73Å; Q24-Y80 PolarHBondContact OE1-OH 3.48Å; V78-Y80 HydrophobicContact CB-CE2 3.74Å; V78-Y80 HydrophobicContact CG1-CD2 4.29Å; V78-Y80 HydrophobicContact CG1-CE1 4.07Å; V78-Y80 HydrophobicContact CG1-CE2 3.52Å; V78-Y80 WeakPolarHBondContact CG1-OH 3.23Å; Y80-W90 HydrophobicContact CD1-CE3 4.31Å; Y80-W90 HydrophobicContact CG-CE3 4.04Å; Y80-W90 HydrophobicContact CG-CZ3 4.26Å; Y80-G91 WeakPolarHBondContact CD1-O 3.46Å; Y80-G93 VanDerWaalsContact CE1-CA 3.4Å
81C96.1Very high88.7Confident13 Ų1355.4 Ų55.49%0.08830%0.303CS..EExtended strand (participates in β ladder)trans-104.5148.8158.958.50000109.5C7 M19 H20 W21 G91C7-C81 HydrophobicContact CB-CB 3.44Å; C7-C81 VanDerWaalsContact CB-CB 3.44Å; C7-C81 WeakPolarHBondContact CB-SG 3.31Å; C7-C81 WeakPolarHBondContact SG-CB 3.38Å; C7-C81 CovalentContact SG-SG 2.02Å; C7-C81 PolarHBondContact SG-SG 3.27Å; M19-C81 HydrophobicContact CE-CB 4.28Å; H20-C81 CarbonylContact O-C 3.55Å; H20-C81 WeakPolarHBondContact O-CA 3.22Å; W21-C81 HydrophobicContact CD2-CB 4.41Å; W21-C81 HydrophobicContact CE3-CB 4.23Å; W21-C81 HydrophobicContact CH2-CB 4.23Å; W21-C81 HydrophobicContact CZ2-CB 4.39Å; W21-C81 HydrophobicContact CZ3-CB 4.14Å; C81-G91 PolarHBondContact O-N 2.79Å
82A94.6Very high88.7Confident2 Ų263.1 Ų63.12%0.01734%0.338CS..EExtended strand (participates in β ladder)trans-142.6149.717600000111.2H20 Y89 W90H20-A82 HydrophobicContact CB-CB 4.4Å; H20-A82 PolarHBondContact N-O 3.04Å; H20-A82 PolarHBondContact O-N 2.76Å; A82-Y89 VanDerWaalsContact CA-O 3.31Å; A82-Y89 WeakPolarHBondContact CA-O 3.44Å; A82-W90 HydrophobicContact CB-CD2 3.87Å; A82-W90 HydrophobicContact CB-CE3 4.19Å; A82-W90 HydrophobicContact CB-CG 4.22Å; A82-W90 HydrophobicContact CB-CZ2 4.24Å
83R92.8Very high88.7Confident36 Ų3661.3 Ų61.314%0.13633%0.332CS..EExtended strand (participates in β ladder)trans-83.5143173.1-171.1178.573.6163.49.2110.2F12 T17 M87 D88 Y89F12-R83 HydrophobicContact CE2-CG 4.25Å; F12-R83 HydrophobicContact CZ-CB 4.42Å; F12-R83 HydrophobicContact CZ-CG 4.31Å; T17-R83 HydrophobicContact CG2-CG 3.64Å; T17-R83 WeakPolarHBondContact OG1-CG 3.46Å; R83-M87 WeakPolarHBondContact O-CA 3.31Å; R83-D88 IonicContact CZ-OD1 3.57Å; R83-D88 IonicContact CZ-OD2 3.86Å; R83-D88 IonicContact NE-OD1 3.31Å; R83-D88 PolarHBondContact NE-OD1 3.13Å; R83-D88 VanDerWaalsContact NH2-CG 3.3Å; R83-D88 IonicContact NH2-OD1 3.06Å; R83-D88 PolarHBondContact NH2-OD1 2.8Å; R83-D88 IonicContact NH2-OD2 2.75Å; R83-D88 PolarHBondContact NH2-OD2 3.17Å; R83-Y89 PolarHBondContact N-O 2.91Å; R83-Y89 VanDerWaalsContact N-O 3.08Å
84E83.8Confident88.9Confident67 Ų6761.5 Ų61.531%0.31333%0.33SS..SBendtrans-69.1-37.9-179.4-172153.8-163.900113.9T17 Y18 H20 K35 G86 M87T17-E84 PolarHBondContact OG1-N 3.06Å; Y18-E84 WeakPolarHBondContact CB-OE2 3.48Å; Y18-E84 HydrophobicContact CD2-CB 4.45Å; Y18-E84 WeakPolarHBondContact CD2-OE2 3.28Å; Y18-E84 PolarHBondContact O-N 3.43Å; H20-E84 VanDerWaalsContact NE2-CB 3.34Å; H20-E84 WeakPolarHBondContact NE2-CB 3.17Å; H20-E84 VanDerWaalsContact NE2-CD 3.33Å; H20-E84 WeakPolarHBondContact NE2-CG 3.5Å; H20-E84 IonicContact NE2-OE1 3.87Å; H20-E84 IonicContact NE2-OE2 3.35Å; H20-E84 PolarHBondContact NE2-OE2 2.85Å; K35-E84 IonicContact NZ-OE1 2.87Å; K35-E84 PolarHBondContact NZ-OE1 2.92Å; K35-E84 IonicContact NZ-OE2 2.72Å; K35-E84 PolarHBondContact NZ-OE2 2.82Å; E84-G86 PolarHBondContact O-N 2.83Å; E84-M87 PolarHBondContact O-N 2.99Å; E84-M87 VanDerWaalsContact O-N 3.12Å
85D72.8Confident89.1Confident96 Ų9659.6 Ų59.651%0.51333%0.331SS..G310 helixtrans-54.594.1-177.8-93.6-17000112M87D85-M87 PolarHBondContact O-N 3.41Å; D85-M87 VanDerWaalsContact O-N 3.17Å
86G63.8Low89.2Confident76 Ų7660.3 Ų60.378%0.78434%0.335SS*.G310 helixtrans67.73.7-176.900000116.3E84 D88E84-G86 PolarHBondContact O-N 2.83Å; G86-D88 PolarHBondContact O-N 2.8Å; G86-D88 VanDerWaalsContact O-N 3.1Å
87M67.7Low89.2Confident92 Ų9263.6 Ų63.645%0.45336%0.355SS..G310 helixtrans46.533.2-167.2-65.8-167.1178.500113R83 E84 D85 W90R83-M87 WeakPolarHBondContact O-CA 3.31Å; E84-M87 PolarHBondContact O-N 2.99Å; E84-M87 VanDerWaalsContact O-N 3.12Å; D85-M87 PolarHBondContact O-N 3.41Å; D85-M87 VanDerWaalsContact O-N 3.17Å; M87-W90 PolarHBondContact O-NE1 3.11Å; M87-W90 HydrophobicContact SD-CZ2 4.44Å
88D72.6Confident89Confident84 Ų8464.7 Ų64.745%0.44936%0.362SS..  trans-76.3-27.9-172.359.6-11.4000112.7R83 G86R83-D88 IonicContact CZ-OD1 3.57Å; R83-D88 IonicContact CZ-OD2 3.86Å; R83-D88 IonicContact NE-OD1 3.31Å; R83-D88 PolarHBondContact NE-OD1 3.13Å; R83-D88 VanDerWaalsContact NH2-CG 3.3Å; R83-D88 IonicContact NH2-OD1 3.06Å; R83-D88 PolarHBondContact NH2-OD1 2.8Å; R83-D88 IonicContact NH2-OD2 2.75Å; R83-D88 PolarHBondContact NH2-OD2 3.17Å; G86-D88 PolarHBondContact O-N 2.8Å; G86-D88 VanDerWaalsContact O-N 3.1Å
89Y83.3Confident88.6Confident142 Ų14267.9 Ų67.956%0.55739%0.386SS*.  trans-114.6120.8178.9-67-77.7000112.8A82 R83A82-Y89 VanDerWaalsContact CA-O 3.31Å; A82-Y89 WeakPolarHBondContact CA-O 3.44Å; R83-Y89 PolarHBondContact N-O 2.91Å; R83-Y89 VanDerWaalsContact N-O 3.08Å
90W92.3Very high87.7Confident98 Ų9876.3 Ų76.337%0.37145%0.445SS..BIsolated β-bridgetrans-114.6141.2172.8-70.668.2000110.3V22 L30 Y80 A82 M87V22-W90 HydrophobicContact CB-CH2 4.14Å; V22-W90 HydrophobicContact CB-CZ3 3.86Å; V22-W90 HydrophobicContact CG1-CH2 4.09Å; V22-W90 HydrophobicContact CG1-CZ3 4.02Å; V22-W90 HydrophobicContact CG2-CH2 3.79Å; V22-W90 HydrophobicContact CG2-CZ3 3.91Å; L30-W90 HydrophobicContact CD1-CH2 3.89Å; L30-W90 HydrophobicContact CD1-CZ3 4.4Å; Y80-W90 HydrophobicContact CD1-CE3 4.31Å; Y80-W90 HydrophobicContact CG-CE3 4.04Å; Y80-W90 HydrophobicContact CG-CZ3 4.26Å; A82-W90 HydrophobicContact CB-CD2 3.87Å; A82-W90 HydrophobicContact CB-CE3 4.19Å; A82-W90 HydrophobicContact CB-CG 4.22Å; A82-W90 HydrophobicContact CB-CZ2 4.24Å; M87-W90 PolarHBondContact O-NE1 3.11Å; M87-W90 HydrophobicContact SD-CZ2 4.44Å
91G92.3Very high87.2Confident28 Ų2878 Ų7829%0.28946%0.459SS..  trans-64162165.500000111.2Y80 C81 G93Y80-G91 WeakPolarHBondContact CD1-O 3.46Å; C81-G91 PolarHBondContact O-N 2.79Å; G91-G93 PolarHBondContact O-N 3.48Å; G91-G93 VanDerWaalsContact O-N 3.1Å
92Q94Very high86.8Confident187 Ų18781.4 Ų81.487%0.87448%0.479SS*.  trans-63-18.4-179.5-65.6-62.9-50.600113.7
93G95Very high86.3Confident25 Ų2585.8 Ų85.826%0.25850%0.504SS..  trans86.4145.1-175.400000112.4Y79 Y80 G91Y79-G93 CarbonylContact O-C 3.57Å; Y79-G93 VanDerWaalsContact O-CA 3.27Å; Y79-G93 WeakPolarHBondContact O-CA 3.41Å; Y80-G93 VanDerWaalsContact CE1-CA 3.4Å; G91-G93 PolarHBondContact O-N 3.48Å; G91-G93 VanDerWaalsContact O-N 3.1Å
94T96.8Very high86Confident79 Ų7988.7 Ų88.749%0.48553%0.526SS..EExtended strand (participates in β ladder)trans-122.7120.5176.3-59.50000109.6F5 V78 Y79F5-T94 HydrophobicContact CD1-CG2 4.23Å; F5-T94 HydrophobicContact CE1-CG2 4.07Å; V78-T94 WeakPolarHBondContact CA-O 3.42Å; Y79-T94 PolarHBondContact N-O 2.62Å; Y79-T94 PolarHBondContact O-N 2.77Å
95S96.3Very high86.1Confident88 Ų8890.1 Ų90.162%0.61554%0.539SS*.EExtended strand (participates in β ladder)trans-75.5131.7175.7-172.20000110.7
96V95.4Very high87Confident20 Ų2089.7 Ų89.712%0.12154%0.541CS..EExtended strand (participates in β ladder)trans-123.2132.4170.21740000108.9V3 F5 T76 A77 Y79 V98V3-V96 HydrophobicContact CG2-CG2 4.49Å; F5-V96 HydrophobicContact CE1-CG2 3.49Å; F5-V96 VanDerWaalsContact CE1-CG2 3.49Å; F5-V96 HydrophobicContact CZ-CG2 3.47Å; F5-V96 VanDerWaalsContact CZ-CG2 3.47Å; T76-V96 VanDerWaalsContact CA-O 3.27Å; T76-V96 WeakPolarHBondContact CA-O 3.25Å; A77-V96 PolarHBondContact N-O 2.64Å; A77-V96 PolarHBondContact O-N 3.4Å; Y79-V96 HydrophobicContact CD2-CB 4.25Å; Y79-V96 HydrophobicContact CD2-CG2 4.16Å; Y79-V96 HydrophobicContact CE2-CB 4.01Å; Y79-V96 HydrophobicContact CE2-CG2 4.32Å; V96-V98 HydrophobicContact CG1-CG2 3.94Å
97T95.2Very high88.6Confident113 Ų11390.6 Ų90.669%0.69352%0.524SS*.  trans-117.2125.5174.2-54.30000108.7T76T76-T97 HydrophobicContact CG2-CG2 4.31Å
98V92.9Very high90.2Very high26 Ų2690.5 Ų90.516%0.15853%0.529CS..  trans-118112.7177.6-172.10000108L71 T72 S73 D75 T76 V96L71-V98 HydrophobicContact CB-CG1 4.25Å; L71-V98 HydrophobicContact CB-CG2 4.2Å; L71-V98 HydrophobicContact CD1-CG2 4.26Å; T72-V98 WeakPolarHBondContact O-CB 3.39Å; T72-V98 WeakPolarHBondContact O-CG1 2.98Å; S73-V98 WeakPolarHBondContact CA-O 3.39Å; D75-V98 HydrophobicContact CB-CG2 4.36Å; T76-V98 PolarHBondContact OG1-N 3.27Å; T76-V98 PolarHBondContact OG1-O 2.92Å; V96-V98 HydrophobicContact CG1-CG2 3.94Å
99S88.9Confident91.7Very high106 Ų10691.1 Ų91.174%0.74154%0.536SS*.  trans-95.9151173.656.50000110.9
100S78.1Confident92.5Very high181 Ų18186.5 Ų86.5100%1.26653%0.534SS*.  trans-700170.9570000112.7

Retrieved 100 of 100 residues in 22.6 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).