G4VTU0_SCHMA Loading...

FLYWCH-type domain-containing protein

AlphaFold DB , UniProt , Accession G4VTU0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 145 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
1M52Low83.5Confident218 Ų21887.1 Ų87.1100%1.07442%0.423SS*.  0131.50-69.9175.4-165.100107.9
2T68Low84.3Confident95 Ų9589.5 Ų89.558%0.58343%0.43SS*.  trans-80.8117172.747.20000108.9T4T2-T4 PolarHBondContact O-N 3.13Å
3Y77.1Confident84.7Confident125 Ų12590.2 Ų90.249%0.4944%0.436SS..  trans-78.9104.8170.4-67.6-99.7000106.6C78 L83Y3-C78 WeakPolarHBondContact CB-O 3.24Å; Y3-C78 PolarHBondContact N-O 3.34Å; Y3-C78 CarbonylContact O-C 3.57Å; Y3-C78 VanDerWaalsContact O-CA 3.23Å; Y3-C78 WeakPolarHBondContact O-CA 3.3Å; Y3-C78 WeakPolarHBondContact O-CB 3.34Å; Y3-L83 WeakPolarHBondContact O-CD1 3.14Å
4T84.8Confident84.7Confident25 Ų2585.3 Ų85.315%0.15341%0.413CS..  trans-155.9148.7172.1179.70000108.3T2 Y6 C29T2-T4 PolarHBondContact O-N 3.13Å; T4-Y6 HydrophobicContact CG2-CD2 3.93Å; T4-Y6 HydrophobicContact CG2-CE2 3.33Å; T4-C29 PolarHBondContact OG1-SG 2.83Å; T4-C29 VanDerWaalsContact OG1-SG 3.4Å
5H86.6Confident84.6Confident41 Ų4192.8 Ų92.819%0.1944%0.443CS..  trans-98.5132173.3-177.4-129.3000109.4T30 W88H5-T30 HydrophobicContact CB-CG2 4.01Å; H5-T30 WeakPolarHBondContact ND1-CG2 3.32Å; H5-T30 PolarHBondContact O-N 3.43Å; H5-T30 PolarHBondContact O-OG1 2.85Å; H5-W88 HydrophobicContact CB-CD2 4.48Å; H5-W88 HydrophobicContact CB-CE3 4.48Å; H5-W88 AromaticContact CD2-CD1 3.78Å; H5-W88 AromaticContact CD2-CD2 3.73Å; H5-W88 AromaticContact CD2-CE2 3.63Å; H5-W88 AromaticContact CD2-CG 3.83Å; H5-W88 AromaticContact CD2-NE1 3.63Å; H5-W88 AromaticContact CE1-CD1 3.39Å; H5-W88 AromaticContact CE1-CG 3.76Å; H5-W88 AromaticContact CE1-NE1 3.86Å; H5-W88 AromaticContact CG-CD2 3.97Å; H5-W88 AromaticContact CG-CG 3.85Å; H5-W88 AromaticContact ND1-CD1 3.87Å; H5-W88 AromaticContact ND1-CG 3.77Å; H5-W88 AromaticContact NE2-CD1 3.3Å; H5-W88 VanDerWaalsContact NE2-CD1 3.3Å; H5-W88 AromaticContact NE2-CE2 3.79Å; H5-W88 AromaticContact NE2-CG 3.8Å; H5-W88 AromaticContact NE2-NE1 3.27Å; H5-W88 PolarHBondContact NE2-NE1 3.5Å
6Y90.9Very high84.4Confident48 Ų4898.3 Ų98.319%0.18847%0.468CS..EExtended strand (participates in β ladder)trans-106.7142.4172.7-74.9-95.7000110T4 V28 C29 S54 F56 H74T4-Y6 HydrophobicContact CG2-CD2 3.93Å; T4-Y6 HydrophobicContact CG2-CE2 3.33Å; Y6-V28 CarbonylContact C-O 3.58Å; Y6-V28 VanDerWaalsContact CA-O 3.32Å; Y6-V28 WeakPolarHBondContact CA-O 3.16Å; Y6-C29 HydrophobicContact CE1-CB 4.34Å; Y6-S54 PolarHBondContact OH-OG 3.04Å; Y6-F56 AromaticContact CD1-CD1 3.94Å; Y6-F56 HydrophobicContact CD1-CD1 3.94Å; Y6-F56 AromaticContact CD1-CE1 3.49Å; Y6-F56 HydrophobicContact CD1-CE1 3.49Å; Y6-F56 VanDerWaalsContact CD1-CE1 3.49Å; Y6-F56 HydrophobicContact CD1-CZ 4.46Å; Y6-F56 AromaticContact CD2-CE1 3.88Å; Y6-F56 HydrophobicContact CD2-CE1 3.88Å; Y6-F56 AromaticContact CE1-CD1 3.73Å; Y6-F56 HydrophobicContact CE1-CD1 3.73Å; Y6-F56 AromaticContact CE1-CE1 3.65Å; Y6-F56 HydrophobicContact CE1-CE1 3.65Å; Y6-F56 AromaticContact CE2-CE1 3.99Å; Y6-F56 HydrophobicContact CE2-CE1 3.99Å; Y6-F56 HydrophobicContact CG-CD1 4.5Å; Y6-F56 AromaticContact CG-CE1 3.62Å; Y6-F56 HydrophobicContact CG-CE1 3.62Å; Y6-F56 HydrophobicContact CG-CZ 4.34Å; Y6-F56 AromaticContact CZ-CE1 3.89Å; Y6-H74 AromaticContact CZ-NE2 3.99Å; Y6-H74 PolarHBondContact OH-NE2 3.22Å; Y6-H74 VanDerWaalsContact OH-NE2 3.12Å
7V90.8Very high83.9Confident34 Ų3497.9 Ų97.921%0.20647%0.466CS..EExtended strand (participates in β ladder)trans-122.2151.3175.6-71.10000110.2R9 Y27 V28 T30 H33V7-R9 PolarHBondContact O-N 3.06Å; V7-Y27 WeakPolarHBondContact O-CA 3.37Å; V7-V28 HydrophobicContact CG2-CG2 4.09Å; V7-V28 PolarHBondContact N-O 3.06Å; V7-V28 PolarHBondContact O-N 3.49Å; V7-T30 HydrophobicContact CB-CG2 4.42Å; V7-T30 HydrophobicContact CG1-CG2 3.53Å; V7-T30 HydrophobicContact CG2-CG2 4.13Å; V7-H33 HydrophobicContact CG2-CB 3.82Å
8V91.8Very high83.3Confident48 Ų4898.5 Ų98.529%0.29148%0.479SS..EExtended strand (participates in β ladder)trans-68.7118.2173.6178.30000108.8V25 Y27V8-V25 HydrophobicContact CB-CG2 4.46Å; V8-V25 HydrophobicContact CG1-CG2 3.87Å; V8-V25 HydrophobicContact CG2-CG2 3.86Å; V8-Y27 HydrophobicContact CG2-CD1 4.09Å; V8-Y27 HydrophobicContact CG2-CE1 3.6Å
9R91.5Very high83Confident174 Ų17497.5 Ų97.566%0.65750%0.498SS*.EExtended strand (participates in β ladder)trans-85.1-43.9170.3-179.6175.8175.8-171.6-0.1111V7 V26 V28V7-R9 PolarHBondContact O-N 3.06Å; R9-V26 PolarHBondContact N-O 3.27Å; R9-V28 HydrophobicContact CB-CB 4.47Å; R9-V28 HydrophobicContact CB-CG1 3.82Å; R9-V28 HydrophobicContact CB-CG2 3.8Å; R9-V28 HydrophobicContact CG-CG1 4.41Å
10E92Very high82.8Confident98 Ų9894.4 Ų94.446%0.45848%0.482SS..EExtended strand (participates in β ladder)trans-152.2144.9-170.3-175.3-175.5177.800108.9Y24 V26E10-Y24 HydrophobicContact CG-CE2 3.98Å; E10-Y24 PolarHBondContact OE1-OH 3.03Å; E10-V26 HydrophobicContact CB-CB 4.16Å; E10-V26 HydrophobicContact CB-CG2 4.16Å; E10-V26 PolarHBondContact O-N 3.13Å
11S93.3Very high82.7Confident52 Ų5295 Ų9536%0.36448%0.482SS..EExtended strand (participates in β ladder)trans-155.7148.417758.40000111.1Y24S11-Y24 CarbonylContact C-O 3.59Å; S11-Y24 WeakPolarHBondContact CA-O 3.48Å
12K92.9Very high84.2Confident116 Ų11687.7 Ų87.750%0.50444%0.443SS..EExtended strand (participates in β ladder)trans-119.6122.2168.3-176.2179.8-179.9-173.70109Y22 H23 Y24K12-Y22 CarbonylContact O-C 3.51Å; K12-Y22 WeakPolarHBondContact O-CA 2.82Å; K12-H23 HydrophobicContact CG-CB 4.44Å; K12-H23 PolarHBondContact O-N 3.01Å; K12-Y24 HydrophobicContact CB-CD1 3.58Å; K12-Y24 HydrophobicContact CB-CE1 3.25Å; K12-Y24 HydrophobicContact CB-CG 4.35Å; K12-Y24 HydrophobicContact CD-CD1 4.28Å; K12-Y24 HydrophobicContact CD-CE1 3.88Å; K12-Y24 HydrophobicContact CG-CE1 4.18Å; K12-Y24 PolarHBondContact N-O 3.06Å; K12-Y24 PolarHBondContact O-N 3.47Å
13L89.9Confident85.3Confident98 Ų9885.9 Ų85.951%0.51343%0.428SS..EExtended strand (participates in β ladder)trans-67.2147.2175.5-64.2174.1000110.8H21 Y22L13-H21 WeakPolarHBondContact CA-O 3.28Å; L13-H21 WeakPolarHBondContact CD2-CD2 3.49Å; L13-H21 WeakPolarHBondContact CD2-NE2 3.49Å; L13-H21 WeakPolarHBondContact CD2-O 3.45Å; L13-Y22 HydrophobicContact CD2-CD1 3.92Å; L13-Y22 HydrophobicContact CD2-CE1 3.72Å
14N84.9Confident86.1Confident22 Ų2281.6 Ų81.612%0.11841%0.411CS..  trans-86113.6166.7-165.8-13.1000108.6E16 E17 L20 H21N14-E16 PolarHBondContact OD1-N 3.39Å; N14-E16 VanDerWaalsContact OD1-N 3.07Å; N14-E17 PolarHBondContact OD1-N 3.34Å; N14-L20 WeakPolarHBondContact CB-O 3.28Å; N14-H21 PolarHBondContact N-O 2.91Å; N14-H21 VanDerWaalsContact N-O 3.07Å
15K83.3Confident86.5Confident198 Ų19880.7 Ų80.786%0.86141%0.406SS*.SBendtrans-85.1-22.7177.4-66.9-173.4178.8-175.80112.4
16E80.7Confident86.9Confident180 Ų18079.2 Ų79.284%0.84140%0.4SS*.SBendtrans-86.1-36.2-172.6-66.7168.7-166.600111.1N14N14-E16 PolarHBondContact OD1-N 3.39Å; N14-E16 VanDerWaalsContact OD1-N 3.07Å
17E76.8Confident87.1Confident92 Ų9280 Ų8043%0.4340%0.403SS..  trans-125.792.5175-67-176.8145.700110.4N14 G19 L20N14-E17 PolarHBondContact OD1-N 3.34Å; E17-G19 PolarHBondContact O-N 2.9Å; E17-G19 VanDerWaalsContact O-N 3.15Å; E17-L20 HydrophobicContact CB-CB 4.38Å; E17-L20 HydrophobicContact CB-CD1 4.12Å; E17-L20 CarbonylContact O-C 3.57Å; E17-L20 PolarHBondContact O-N 3.47Å; E17-L20 WeakPolarHBondContact OE2-CD1 3.2Å
18P73.1Confident87.2Confident109 Ų10979 Ų7971%0.70840%0.397SS*.THydrogen-bonded Turntrans-59.7-26.1-178.7-23.432.5000114L20P18-L20 PolarHBondContact O-N 3.32Å
19G77.2Confident87.2Confident80 Ų8076.8 Ų76.883%0.82538%0.383SS*.THydrogen-bonded Turntrans-63.7-21.1173.900000113.3E17E17-G19 PolarHBondContact O-N 2.9Å; E17-G19 VanDerWaalsContact O-N 3.15Å
20L77.7Confident87.1Confident35 Ų3568.9 Ų68.918%0.18335%0.354CS..SBendtrans-11172.2178.1-71.9154.5000109.3N14 E17 P18 Y22 Y60 Y65N14-L20 WeakPolarHBondContact CB-O 3.28Å; E17-L20 HydrophobicContact CB-CB 4.38Å; E17-L20 HydrophobicContact CB-CD1 4.12Å; E17-L20 CarbonylContact O-C 3.57Å; E17-L20 PolarHBondContact O-N 3.47Å; E17-L20 WeakPolarHBondContact OE2-CD1 3.2Å; P18-L20 PolarHBondContact O-N 3.32Å; L20-Y22 PolarHBondContact O-N 3.42Å; L20-Y60 HydrophobicContact CD1-CD1 4.3Å; L20-Y60 HydrophobicContact CD1-CE1 3.54Å; L20-Y60 HydrophobicContact CD1-CE2 3.85Å; L20-Y60 WeakPolarHBondContact CD1-OH 3.38Å; L20-Y60 HydrophobicContact CD2-CD2 3.87Å; L20-Y60 HydrophobicContact CD2-CE2 3.45Å; L20-Y60 VanDerWaalsContact CD2-CE2 3.45Å; L20-Y60 HydrophobicContact CG-CE2 4.22Å; L20-Y65 HydrophobicContact CD2-CE2 3.75Å
21H80.7Confident86.9Confident106 Ų10664.6 Ų64.649%0.49133%0.334SS..  trans-38.4-40-168.5-162.6107.2000115.7L13 N14L13-H21 WeakPolarHBondContact CA-O 3.28Å; L13-H21 WeakPolarHBondContact CD2-CD2 3.49Å; L13-H21 WeakPolarHBondContact CD2-NE2 3.49Å; L13-H21 WeakPolarHBondContact CD2-O 3.45Å; N14-H21 PolarHBondContact N-O 2.91Å; N14-H21 VanDerWaalsContact N-O 3.07Å
22Y85.4Confident86.5Confident65 Ų6563.2 Ų63.226%0.25533%0.328SS..EExtended strand (participates in β ladder)trans-119.7131.1-179.5-60.5-74.6000112.7K12 L13 L20 V25 Y65K12-Y22 CarbonylContact O-C 3.51Å; K12-Y22 WeakPolarHBondContact O-CA 2.82Å; L13-Y22 HydrophobicContact CD2-CD1 3.92Å; L13-Y22 HydrophobicContact CD2-CE1 3.72Å; L20-Y22 PolarHBondContact O-N 3.42Å; Y22-V25 HydrophobicContact CG-CB 4.27Å; Y22-Y65 WeakPolarHBondContact O-CE1 3.41Å; Y22-Y65 PolarHBondContact O-OH 2.57Å
23H89.7Confident85.8Confident58 Ų5859.3 Ų59.327%0.26931%0.311SS..EExtended strand (participates in β ladder)trans-69.8-40.9161.1179.4-56.1000110.1K12 R59 Y60K12-H23 HydrophobicContact CG-CB 4.44Å; K12-H23 PolarHBondContact O-N 3.01Å; H23-R59 WeakPolarHBondContact O-CA 3.37Å; H23-Y60 PolarHBondContact O-N 3.2Å
24Y93.6Very high84.8Confident35 Ų3561.5 Ų61.514%0.13732%0.317CS..EExtended strand (participates in β ladder)trans-152.1156165.477.1-97.1000111.3E10 S11 K12 V26 I58E10-Y24 HydrophobicContact CG-CE2 3.98Å; E10-Y24 PolarHBondContact OE1-OH 3.03Å; S11-Y24 CarbonylContact C-O 3.59Å; S11-Y24 WeakPolarHBondContact CA-O 3.48Å; K12-Y24 HydrophobicContact CB-CD1 3.58Å; K12-Y24 HydrophobicContact CB-CE1 3.25Å; K12-Y24 HydrophobicContact CB-CG 4.35Å; K12-Y24 HydrophobicContact CD-CD1 4.28Å; K12-Y24 HydrophobicContact CD-CE1 3.88Å; K12-Y24 HydrophobicContact CG-CE1 4.18Å; K12-Y24 PolarHBondContact N-O 3.06Å; K12-Y24 PolarHBondContact O-N 3.47Å; Y24-V26 HydrophobicContact CD2-CG2 4.12Å; Y24-V26 HydrophobicContact CE2-CG2 4.14Å; Y24-I58 CarbonylContact C-O 3.52Å; Y24-I58 WeakPolarHBondContact CA-O 3.37Å; Y24-I58 VanDerWaalsContact CB-O 3.31Å; Y24-I58 WeakPolarHBondContact CB-O 3.17Å
25V94.6Very high83.6Confident5 Ų569.6 Ų69.63%0.0335%0.346CS..EExtended strand (participates in β ladder)trans-142.1139.5173.158.40000109.9V8 Y22 Y27 R57 I58V8-V25 HydrophobicContact CB-CG2 4.46Å; V8-V25 HydrophobicContact CG1-CG2 3.87Å; V8-V25 HydrophobicContact CG2-CG2 3.86Å; Y22-V25 HydrophobicContact CG-CB 4.27Å; V25-Y27 HydrophobicContact CB-CE2 4.2Å; V25-Y27 HydrophobicContact CG1-CD2 4.18Å; V25-Y27 HydrophobicContact CG1-CE2 3.46Å; V25-Y27 VanDerWaalsContact CG1-CE2 3.46Å; V25-Y27 HydrophobicContact CG2-CD2 4.15Å; V25-Y27 HydrophobicContact CG2-CE1 4.5Å; V25-Y27 HydrophobicContact CG2-CE2 3.67Å; V25-R57 WeakPolarHBondContact O-CA 3.39Å; V25-I58 HydrophobicContact CG1-CB 3.86Å; V25-I58 PolarHBondContact N-O 3.49Å; V25-I58 PolarHBondContact O-N 3.02Å
26V94.9Very high82.3Confident11 Ų1168.5 Ų68.57%0.06734%0.341CS..EExtended strand (participates in β ladder)trans-112.5115.5178.9-174.90000108.4R9 E10 Y24 V28 M55 R57R9-V26 PolarHBondContact N-O 3.27Å; E10-V26 HydrophobicContact CB-CB 4.16Å; E10-V26 HydrophobicContact CB-CG2 4.16Å; E10-V26 PolarHBondContact O-N 3.13Å; Y24-V26 HydrophobicContact CD2-CG2 4.12Å; Y24-V26 HydrophobicContact CE2-CG2 4.14Å; V26-V28 HydrophobicContact CG1-CG1 4.33Å; V26-M55 HydrophobicContact CG1-CE 3.49Å; V26-M55 VanDerWaalsContact CG1-CE 3.49Å; V26-R57 HydrophobicContact CG2-CG 4.09Å
27Y94.3Very high81Confident65 Ų6565.6 Ų65.626%0.25534%0.337SS..EExtended strand (participates in β ladder)trans-96.7134.4173.7-70.1-83.5000109.9V7 V8 V25 M55 F56 I58V7-Y27 WeakPolarHBondContact O-CA 3.37Å; V8-Y27 HydrophobicContact CG2-CD1 4.09Å; V8-Y27 HydrophobicContact CG2-CE1 3.6Å; V25-Y27 HydrophobicContact CB-CE2 4.2Å; V25-Y27 HydrophobicContact CG1-CD2 4.18Å; V25-Y27 HydrophobicContact CG1-CE2 3.46Å; V25-Y27 VanDerWaalsContact CG1-CE2 3.46Å; V25-Y27 HydrophobicContact CG2-CD2 4.15Å; V25-Y27 HydrophobicContact CG2-CE1 4.5Å; V25-Y27 HydrophobicContact CG2-CE2 3.67Å; Y27-M55 CarbonylContact O-C 3.56Å; Y27-M55 WeakPolarHBondContact O-CA 3.31Å; Y27-M55 VanDerWaalsContact O-CB 3.28Å; Y27-M55 WeakPolarHBondContact O-CB 3.22Å; Y27-F56 HydrophobicContact CD1-CZ 4.37Å; Y27-F56 AromaticContact CD2-CD2 3.94Å; Y27-F56 HydrophobicContact CD2-CD2 3.94Å; Y27-F56 AromaticContact CD2-CE2 3.26Å; Y27-F56 HydrophobicContact CD2-CE2 3.26Å; Y27-F56 AromaticContact CD2-CZ 3.78Å; Y27-F56 HydrophobicContact CD2-CZ 3.78Å; Y27-F56 HydrophobicContact CE2-CE2 4.08Å; Y27-F56 HydrophobicContact CG-CD2 4.36Å; Y27-F56 HydrophobicContact CG-CE1 4.37Å; Y27-F56 AromaticContact CG-CE2 3.6Å; Y27-F56 HydrophobicContact CG-CE2 3.6Å; Y27-F56 AromaticContact CG-CZ 3.6Å; Y27-F56 HydrophobicContact CG-CZ 3.6Å; Y27-F56 PolarHBondContact N-O 3.13Å; Y27-F56 PolarHBondContact O-N 3.36Å; Y27-I58 HydrophobicContact CD2-CD1 4.3Å; Y27-I58 HydrophobicContact CE2-CD1 3.96Å
28V93.9Very high79.8Confident13 Ų1370.8 Ų70.88%0.07936%0.362CS..EExtended strand (participates in β ladder)trans-128.8148.6174.9-60.20000110.2Y6 V7 R9 V26 T30 H33 M55Y6-V28 CarbonylContact C-O 3.58Å; Y6-V28 VanDerWaalsContact CA-O 3.32Å; Y6-V28 WeakPolarHBondContact CA-O 3.16Å; V7-V28 HydrophobicContact CG2-CG2 4.09Å; V7-V28 PolarHBondContact N-O 3.06Å; V7-V28 PolarHBondContact O-N 3.49Å; R9-V28 HydrophobicContact CB-CB 4.47Å; R9-V28 HydrophobicContact CB-CG1 3.82Å; R9-V28 HydrophobicContact CB-CG2 3.8Å; R9-V28 HydrophobicContact CG-CG1 4.41Å; V26-V28 HydrophobicContact CG1-CG1 4.33Å; V28-T30 PolarHBondContact O-N 2.93Å; V28-H33 HydrophobicContact CG2-CB 3.94Å; V28-M55 HydrophobicContact CB-CB 4.4Å; V28-M55 HydrophobicContact CG1-CB 3.85Å
29C91.8Very high79Confident0 Ų068.7 Ų68.70%036%0.36CS..EExtended strand (participates in β ladder)trans-58.5136.4174.5177.20000110.5T4 Y6 F31 G32 H33 C52 S54 H76T4-C29 PolarHBondContact OG1-SG 2.83Å; T4-C29 VanDerWaalsContact OG1-SG 3.4Å; Y6-C29 HydrophobicContact CE1-CB 4.34Å; C29-F31 PolarHBondContact O-N 3.39Å; C29-F31 VanDerWaalsContact O-N 3.17Å; C29-G32 WeakPolarHBondContact O-CA 3.44Å; C29-G32 PolarHBondContact O-N 2.81Å; C29-H33 PolarHBondContact O-N 3.41Å; C29-H33 VanDerWaalsContact O-N 3.15Å; C29-C52 HydrophobicContact CB-CB 4.23Å; C29-S54 PolarHBondContact N-O 3.32Å; C29-H76 PolarHBondContact SG-NE2 3Å
30T88.8Confident78.4Confident9 Ų972 Ų726%0.05536%0.364CS..THydrogen-bonded Turntrans-56.3-31.7177.842.90000113.6H5 V7 V28 G32 H33 F49H5-T30 HydrophobicContact CB-CG2 4.01Å; H5-T30 WeakPolarHBondContact ND1-CG2 3.32Å; H5-T30 PolarHBondContact O-N 3.43Å; H5-T30 PolarHBondContact O-OG1 2.85Å; V7-T30 HydrophobicContact CB-CG2 4.42Å; V7-T30 HydrophobicContact CG1-CG2 3.53Å; V7-T30 HydrophobicContact CG2-CG2 4.13Å; V28-T30 PolarHBondContact O-N 2.93Å; T30-G32 PolarHBondContact O-N 3.03Å; T30-H33 PolarHBondContact O-N 3.18Å; T30-F49 VanDerWaalsContact O-CD1 3.25Å; T30-F49 WeakPolarHBondContact O-CD1 2.98Å; T30-F49 WeakPolarHBondContact O-CE1 3.24Å
31F87.6Confident77.5Confident8 Ų873.8 Ų73.84%0.03539%0.391CS..THydrogen-bonded Turntrans-71.9-20.3177.8-66.5-100000112.6C29 K48 F49 T50 G51 C52 H76 Y82 L83C29-F31 PolarHBondContact O-N 3.39Å; C29-F31 VanDerWaalsContact O-N 3.17Å; F31-K48 WeakPolarHBondContact CD1-O 3.09Å; F31-K48 HydrophobicContact CE1-CB 4.35Å; F31-F49 CarbonylContact O-C 3.36Å; F31-F49 VanDerWaalsContact O-CA 3.26Å; F31-F49 WeakPolarHBondContact O-CA 3.25Å; F31-T50 PolarHBondContact O-N 3.37Å; F31-G51 PolarHBondContact O-N 3.31Å; F31-G51 VanDerWaalsContact O-N 3.12Å; F31-C52 HydrophobicContact CB-CB 3.99Å; F31-H76 AromaticContact CD2-CE1 3.57Å; F31-H76 AromaticContact CD2-NE2 3.74Å; F31-H76 AromaticContact CG-CD2 3.89Å; F31-H76 AromaticContact CG-CE1 3.88Å; F31-H76 AromaticContact CG-NE2 3.75Å; F31-Y82 HydrophobicContact CD1-CE1 4.32Å; F31-Y82 HydrophobicContact CE1-CD1 4.42Å; F31-Y82 AromaticContact CE1-CE1 3.55Å; F31-Y82 HydrophobicContact CE1-CE1 3.55Å; F31-Y82 HydrophobicContact CZ-CD1 4.29Å; F31-Y82 AromaticContact CZ-CE1 3.86Å; F31-Y82 HydrophobicContact CZ-CE1 3.86Å; F31-L83 HydrophobicContact CE2-CD2 3.55Å; F31-L83 HydrophobicContact CZ-CD2 3.69Å
32G85.1Confident76.1Confident22 Ų2277.5 Ų77.523%0.22741%0.409CS..THydrogen-bonded Turntrans-89.8-22.7173.400000114.6C29 T30 K34 C52C29-G32 WeakPolarHBondContact O-CA 3.44Å; C29-G32 PolarHBondContact O-N 2.81Å; T30-G32 PolarHBondContact O-N 3.03Å; G32-K34 VanDerWaalsContact C-N 3.33Å; G32-K34 PolarHBondContact O-N 2.78Å; G32-C52 WeakPolarHBondContact CA-O 3.22Å
33H78.5Confident74.5Confident34 Ų3482.1 Ų82.116%0.15743%0.425CS..  trans-79.777.6-170.6-175.6-91.4000111.6V7 V28 C29 T30 R35 F49V7-H33 HydrophobicContact CG2-CB 3.82Å; V28-H33 HydrophobicContact CG2-CB 3.94Å; C29-H33 PolarHBondContact O-N 3.41Å; C29-H33 VanDerWaalsContact O-N 3.15Å; T30-H33 PolarHBondContact O-N 3.18Å; H33-R35 WeakPolarHBondContact CE1-CD 3.49Å; H33-R35 WeakPolarHBondContact CE1-CG 3.28Å; H33-R35 PolarHBondContact CE1-NE 2.66Å; H33-R35 PolarHBondContact NE2-NE 3.17Å; H33-F49 WeakPolarHBondContact O-CE1 3.47Å
34K68.7Low72.8Confident145 Ų14586.8 Ų86.863%0.6346%0.458SS*.  trans-82112.5166-71.6-173.7-179.5-179.70109.1G32 F49G32-K34 VanDerWaalsContact C-N 3.33Å; G32-K34 PolarHBondContact O-N 2.78Å; K34-F49 HydrophobicContact CD-CB 4.48Å; K34-F49 HydrophobicContact CG-CB 3.86Å; K34-F49 HydrophobicContact CG-CG 4.12Å
35R60.3Low70.9Confident192 Ų19293.8 Ų93.873%0.72549%0.489SS*.  trans-95.3-11.2172.8-92.3-171.3-169.7-176.47.6114.7H33H33-R35 WeakPolarHBondContact CE1-CD 3.49Å; H33-R35 WeakPolarHBondContact CE1-CG 3.28Å; H33-R35 PolarHBondContact CE1-NE 2.66Å; H33-R35 PolarHBondContact NE2-NE 3.17Å
36K55.1Low69.3Low174 Ų17497.6 Ų97.676%0.75753%0.529SS*.SBendtrans-99.9140.7-176.5-72.4-164.9175.5-1690111.5
37P52.6Low68.1Low119 Ų11999.7 Ų99.777%0.77354%0.544SS*.  trans-59157.1169.826.2-32000109.9G39P37-G39 PolarHBondContact O-N 3.07Å
38E52.4Low67.3Low202 Ų202100.1 Ų100.194%0.94455%0.548SS*.  trans-52.2109.5175.2-74179.7150.700109.5
39G56.3Low66.7Low64 Ų64102.4 Ų102.466%0.6656%0.556SS**  trans-78.3162.2169.300000109.6P37 G41P37-G39 PolarHBondContact O-N 3.07Å; G39-G41 PolarHBondContact O-N 3.23Å
40T65Low66.3Low150 Ų150105 Ų10592%0.9257%0.572SS**  trans-57.119.2-178.836.30000116.9Q42T40-Q42 VanDerWaalsContact C-N 3.26Å; T40-Q42 PolarHBondContact O-N 3.5Å; T40-Q42 VanDerWaalsContact O-N 3.14Å
41G57.3Low66.2Low72 Ų72106.1 Ų106.174%0.74259%0.586SS**SBendtrans82.4-1716900000115.7G39 R43G39-G41 PolarHBondContact O-N 3.23Å; G41-R43 PolarHBondContact O-N 2.77Å; G41-R43 VanDerWaalsContact O-N 3.17Å
42Q51.2Low66.3Low185 Ų185106.1 Ų106.186%0.86459%0.587SS**  trans-85.194.9178.3-75-177.7-17.100111.6T40T40-Q42 VanDerWaalsContact C-N 3.26Å; T40-Q42 PolarHBondContact O-N 3.5Å; T40-Q42 VanDerWaalsContact O-N 3.14Å
43R52.8Low66.7Low161 Ų161112.5 Ų112.561%0.60861%0.608SS**  trans-113.6125.5164.2-92.9-173.5171.7-177.30.4110.3G41 K45 S47G41-R43 PolarHBondContact O-N 2.77Å; G41-R43 VanDerWaalsContact O-N 3.17Å; R43-K45 PolarHBondContact O-N 3.48Å; R43-S47 VanDerWaalsContact NH1-CB 3.33Å; R43-S47 PolarHBondContact NH1-OG 3.33Å
44V53.7Low67.4Low157 Ų157110.9 Ų110.995%0.95260%0.601SS**SBendtrans-71-15.1175.1-168.20000112.3
45K54.7Low68.7Low182 Ų182106 Ų10679%0.79158%0.581SS**SBendtrans-135.2138.1178.6-96.3-175.91761800112.3R43R43-K45 PolarHBondContact O-N 3.48Å
46G60.4Low70.4Confident85 Ų8599.3 Ų99.388%0.87656%0.557SS**  trans-52.9140.3175.200000112.8
47S69.9Low72.3Confident54 Ų5495.4 Ų95.438%0.37854%0.538SS..  trans-87.5130.5-178.3176.60000110.7R43 F49R43-S47 VanDerWaalsContact NH1-CB 3.33Å; R43-S47 PolarHBondContact NH1-OG 3.33Å; S47-F49 PolarHBondContact O-N 3.45Å; S47-F49 WeakPolarHBondContact OG-CB 3.41Å; S47-F49 VanDerWaalsContact OG-CD2 3.31Å; S47-F49 WeakPolarHBondContact OG-CD2 3.1Å; S47-F49 PolarHBondContact OG-N 3.38Å; S47-F49 VanDerWaalsContact OG-N 3.13Å
48K77.6Confident74.3Confident75 Ų7591.6 Ų91.633%0.32651%0.51SS..SBendtrans-64.3-1716975.2174.6-170.4174.10113.4F31 T50 D86F31-K48 WeakPolarHBondContact CD1-O 3.09Å; F31-K48 HydrophobicContact CE1-CB 4.35Å; K48-T50 PolarHBondContact O-N 3.06Å; K48-T50 VanDerWaalsContact O-N 3.17Å; K48-D86 IonicContact NZ-OD2 3.95Å; K48-D86 PolarHBondContact NZ-OD2 3.49Å
49F81.1Confident76.2Confident60 Ų6086.2 Ų86.226%0.26348%0.481SS..  trans-77.9103.1-175.2-56.8-70.6000111.7T30 F31 H33 K34 S47 G51T30-F49 VanDerWaalsContact O-CD1 3.25Å; T30-F49 WeakPolarHBondContact O-CD1 2.98Å; T30-F49 WeakPolarHBondContact O-CE1 3.24Å; F31-F49 CarbonylContact O-C 3.36Å; F31-F49 VanDerWaalsContact O-CA 3.26Å; F31-F49 WeakPolarHBondContact O-CA 3.25Å; H33-F49 WeakPolarHBondContact O-CE1 3.47Å; K34-F49 HydrophobicContact CD-CB 4.48Å; K34-F49 HydrophobicContact CG-CB 3.86Å; K34-F49 HydrophobicContact CG-CG 4.12Å; S47-F49 PolarHBondContact O-N 3.45Å; S47-F49 WeakPolarHBondContact OG-CB 3.41Å; S47-F49 VanDerWaalsContact OG-CD2 3.31Å; S47-F49 WeakPolarHBondContact OG-CD2 3.1Å; S47-F49 PolarHBondContact OG-N 3.38Å; S47-F49 VanDerWaalsContact OG-N 3.13Å; F49-G51 VanDerWaalsContact C-N 3.3Å
50T84.3Confident77.8Confident54 Ų5485 Ų8533%0.33146%0.457SS..  trans-84.9-0.7176.362.50000113.3F31 K48 C52 N75 H76F31-T50 PolarHBondContact O-N 3.37Å; K48-T50 PolarHBondContact O-N 3.06Å; K48-T50 VanDerWaalsContact O-N 3.17Å; T50-C52 VanDerWaalsContact C-N 3.31Å; T50-N75 PolarHBondContact O-ND2 2.97Å; T50-N75 PolarHBondContact OG1-OD1 3.18Å; T50-H76 HydrophobicContact CG2-CB 4.2Å
51G86.5Confident78.9Confident33 Ų3380.8 Ų80.834%0.3443%0.427SS..  trans71.129.2-175.100000112.8F31 F49 K53F31-G51 PolarHBondContact O-N 3.31Å; F31-G51 VanDerWaalsContact O-N 3.12Å; F49-G51 VanDerWaalsContact C-N 3.3Å; G51-K53 PolarHBondContact O-N 3.15Å
52C89.9Confident80.3Confident8 Ų884.6 Ų84.65%0.05443%0.425CS..  trans-51.9128.7177.3-170.30000111.8C29 F31 G32 T50 S54 H74 N75C29-C52 HydrophobicContact CB-CB 4.23Å; F31-C52 HydrophobicContact CB-CB 3.99Å; G32-C52 WeakPolarHBondContact CA-O 3.22Å; T50-C52 VanDerWaalsContact C-N 3.31Å; C52-S54 VanDerWaalsContact C-N 3.34Å; C52-S54 VanDerWaalsContact SG-CB 3.53Å; C52-H74 PolarHBondContact SG-ND1 3.48Å; C52-N75 WeakPolarHBondContact CA-OD1 3.39Å; C52-N75 VanDerWaalsContact CB-OD1 3.24Å; C52-N75 WeakPolarHBondContact CB-OD1 3.23Å
53K92.5Very high81.9Confident156 Ų15682.2 Ų82.268%0.67842%0.418SS*.  trans-93.75.1178.9-62.3-172.4-179.7-179.10112.8G51 M55 K71G51-K53 PolarHBondContact O-N 3.15Å; K53-M55 PolarHBondContact O-N 2.91Å; K53-K71 HydrophobicContact CB-CD 4.12Å
54S94Very high83.7Confident1 Ų182.3 Ų82.31%0.00742%0.418CS..  trans-65.2127.2179.7-1750000110.6Y6 C29 C52 K71 H74Y6-S54 PolarHBondContact OH-OG 3.04Å; C29-S54 PolarHBondContact N-O 3.32Å; C52-S54 VanDerWaalsContact C-N 3.34Å; C52-S54 VanDerWaalsContact SG-CB 3.53Å; S54-K71 CarbonylContact C-O 3.44Å; S54-K71 WeakPolarHBondContact CA-O 3.5Å; S54-K71 PolarHBondContact OG-O 3.15Å; S54-K71 VanDerWaalsContact OG-O 3.06Å; S54-H74 WeakPolarHBondContact CB-CE1 3.43Å; S54-H74 PolarHBondContact OG-CE1 3.42Å; S54-H74 VanDerWaalsContact OG-CE1 3.22Å; S54-H74 PolarHBondContact OG-NE2 3.48Å
55M95.3Very high85.5Confident43 Ų4379.8 Ų79.821%0.21239%0.393CS..EExtended strand (participates in β ladder)trans-161.3158.4-173.172.17546.800111.4V26 Y27 V28 K53 R57 S70 K71V26-M55 HydrophobicContact CG1-CE 3.49Å; V26-M55 VanDerWaalsContact CG1-CE 3.49Å; Y27-M55 CarbonylContact O-C 3.56Å; Y27-M55 WeakPolarHBondContact O-CA 3.31Å; Y27-M55 VanDerWaalsContact O-CB 3.28Å; Y27-M55 WeakPolarHBondContact O-CB 3.22Å; V28-M55 HydrophobicContact CB-CB 4.4Å; V28-M55 HydrophobicContact CG1-CB 3.85Å; K53-M55 PolarHBondContact O-N 2.91Å; M55-R57 HydrophobicContact CE-CB 4.16Å; M55-S70 CarbonylContact O-C 3.5Å; M55-S70 WeakPolarHBondContact O-CA 3.42Å; M55-K71 HydrophobicContact CG-CB 4.35Å; M55-K71 PolarHBondContact N-O 2.7Å; M55-K71 PolarHBondContact O-N 3.25Å; M55-K71 VanDerWaalsContact O-O 3.09Å
56F95.4Very high87.3Confident51 Ų5173.4 Ų73.422%0.22437%0.367CS..EExtended strand (participates in β ladder)trans-145.8146164.657.4-87.3000110.3Y6 Y27 I58 I67 A69Y6-F56 AromaticContact CD1-CD1 3.94Å; Y6-F56 HydrophobicContact CD1-CD1 3.94Å; Y6-F56 AromaticContact CD1-CE1 3.49Å; Y6-F56 HydrophobicContact CD1-CE1 3.49Å; Y6-F56 VanDerWaalsContact CD1-CE1 3.49Å; Y6-F56 HydrophobicContact CD1-CZ 4.46Å; Y6-F56 AromaticContact CD2-CE1 3.88Å; Y6-F56 HydrophobicContact CD2-CE1 3.88Å; Y6-F56 AromaticContact CE1-CD1 3.73Å; Y6-F56 HydrophobicContact CE1-CD1 3.73Å; Y6-F56 AromaticContact CE1-CE1 3.65Å; Y6-F56 HydrophobicContact CE1-CE1 3.65Å; Y6-F56 AromaticContact CE2-CE1 3.99Å; Y6-F56 HydrophobicContact CE2-CE1 3.99Å; Y6-F56 HydrophobicContact CG-CD1 4.5Å; Y6-F56 AromaticContact CG-CE1 3.62Å; Y6-F56 HydrophobicContact CG-CE1 3.62Å; Y6-F56 HydrophobicContact CG-CZ 4.34Å; Y6-F56 AromaticContact CZ-CE1 3.89Å; Y27-F56 HydrophobicContact CD1-CZ 4.37Å; Y27-F56 AromaticContact CD2-CD2 3.94Å; Y27-F56 HydrophobicContact CD2-CD2 3.94Å; Y27-F56 AromaticContact CD2-CE2 3.26Å; Y27-F56 HydrophobicContact CD2-CE2 3.26Å; Y27-F56 AromaticContact CD2-CZ 3.78Å; Y27-F56 HydrophobicContact CD2-CZ 3.78Å; Y27-F56 HydrophobicContact CE2-CE2 4.08Å; Y27-F56 HydrophobicContact CG-CD2 4.36Å; Y27-F56 HydrophobicContact CG-CE1 4.37Å; Y27-F56 AromaticContact CG-CE2 3.6Å; Y27-F56 HydrophobicContact CG-CE2 3.6Å; Y27-F56 AromaticContact CG-CZ 3.6Å; Y27-F56 HydrophobicContact CG-CZ 3.6Å; Y27-F56 PolarHBondContact N-O 3.13Å; Y27-F56 PolarHBondContact O-N 3.36Å; F56-I58 HydrophobicContact CD2-CD1 4.32Å; F56-I58 HydrophobicContact CD2-CG1 4.04Å; F56-I58 HydrophobicContact CE2-CD1 4.02Å; F56-I58 HydrophobicContact CE2-CG1 4.24Å; F56-I67 HydrophobicContact CB-CG2 4.36Å; F56-A69 WeakPolarHBondContact CA-O 3.28Å
57R95.4Very high88.9Confident92 Ų9274.5 Ų74.535%0.34735%0.351SS..EExtended strand (participates in β ladder)trans-107.7133176.4-178.1173.7-169.9178.36.1108.5V25 V26 M55 I67 P68 A69V25-R57 WeakPolarHBondContact O-CA 3.39Å; V26-R57 HydrophobicContact CG2-CG 4.09Å; M55-R57 HydrophobicContact CE-CB 4.16Å; R57-I67 WeakPolarHBondContact O-CA 3.39Å; R57-I67 WeakPolarHBondContact O-CG2 3.36Å; R57-P68 HydrophobicContact CB-CG 4.48Å; R57-P68 HydrophobicContact CG-CG 4.28Å; R57-P68 VanDerWaalsContact O-CD 3.29Å; R57-P68 WeakPolarHBondContact O-CD 3.32Å; R57-A69 HydrophobicContact CB-CB 4.46Å; R57-A69 PolarHBondContact N-O 3Å
58I94.3Very high90Very high38 Ų3875.4 Ų75.420%0.19536%0.356CS..EExtended strand (participates in β ladder)trans-108.8134.8169.7-56.8-177.6000107.6Y24 V25 Y27 F56 Y65 I66 I67Y24-I58 CarbonylContact C-O 3.52Å; Y24-I58 WeakPolarHBondContact CA-O 3.37Å; Y24-I58 VanDerWaalsContact CB-O 3.31Å; Y24-I58 WeakPolarHBondContact CB-O 3.17Å; V25-I58 HydrophobicContact CG1-CB 3.86Å; V25-I58 PolarHBondContact N-O 3.49Å; V25-I58 PolarHBondContact O-N 3.02Å; Y27-I58 HydrophobicContact CD2-CD1 4.3Å; Y27-I58 HydrophobicContact CE2-CD1 3.96Å; F56-I58 HydrophobicContact CD2-CD1 4.32Å; F56-I58 HydrophobicContact CD2-CG1 4.04Å; F56-I58 HydrophobicContact CE2-CD1 4.02Å; F56-I58 HydrophobicContact CE2-CG1 4.24Å; I58-Y65 HydrophobicContact CG2-CD1 3.52Å; I58-Y65 HydrophobicContact CG2-CE1 4.32Å; I58-Y65 HydrophobicContact CG2-CG 4.05Å; I58-I66 WeakPolarHBondContact CA-O 3.32Å; I58-I67 HydrophobicContact CG1-CG1 4.45Å
59R93.1Very high90.7Very high89 Ų8974 Ų7434%0.33636%0.359SS..EExtended strand (participates in β ladder)trans-133.1140.6176-177.5-176.7-177.6-171.88.9109.4H23 E61 Y65 I66 P68H23-R59 WeakPolarHBondContact O-CA 3.37Å; R59-E61 WeakPolarHBondContact CD-OE2 3.23Å; R59-E61 IonicContact CZ-OE2 3.22Å; R59-E61 VanDerWaalsContact CZ-OE2 3.22Å; R59-E61 IonicContact NE-OE2 3.42Å; R59-E61 PolarHBondContact NE-OE2 3.15Å; R59-E61 IonicContact NH1-OE1 3.7Å; R59-E61 IonicContact NH1-OE2 3.82Å; R59-E61 PolarHBondContact NH1-OE2 3.42Å; R59-Y65 CarbonylContact O-C 3.58Å; R59-Y65 WeakPolarHBondContact O-CA 3.44Å; R59-I66 HydrophobicContact CB-CG1 4.28Å; R59-I66 PolarHBondContact N-O 2.88Å; R59-I66 WeakPolarHBondContact O-CG1 3.43Å; R59-I66 PolarHBondContact O-N 2.79Å; R59-P68 HydrophobicContact CB-CG 4.17Å
60Y90.6Very high91.3Very high40 Ų4074.8 Ų74.816%0.15737%0.371CS..EExtended strand (participates in β ladder)trans-85.5123.4167.9-166.7-108.7000109.7L20 H23 N63 R64 Y65L20-Y60 HydrophobicContact CD1-CD1 4.3Å; L20-Y60 HydrophobicContact CD1-CE1 3.54Å; L20-Y60 HydrophobicContact CD1-CE2 3.85Å; L20-Y60 WeakPolarHBondContact CD1-OH 3.38Å; L20-Y60 HydrophobicContact CD2-CD2 3.87Å; L20-Y60 HydrophobicContact CD2-CE2 3.45Å; L20-Y60 VanDerWaalsContact CD2-CE2 3.45Å; L20-Y60 HydrophobicContact CG-CE2 4.22Å; H23-Y60 PolarHBondContact O-N 3.2Å; Y60-N63 VanDerWaalsContact OH-CA 3.29Å; Y60-N63 WeakPolarHBondContact OH-CA 3.38Å; Y60-R64 WeakPolarHBondContact CA-O 2.98Å; Y60-R64 WeakPolarHBondContact CD2-O 3.37Å; Y60-Y65 AromaticContact CD2-CD1 3.99Å; Y60-Y65 HydrophobicContact CD2-CD1 3.99Å; Y60-Y65 HydrophobicContact CD2-CD2 4.1Å; Y60-Y65 AromaticContact CD2-CE1 3.92Å; Y60-Y65 HydrophobicContact CD2-CE1 3.92Å; Y60-Y65 HydrophobicContact CD2-CE2 4.02Å; Y60-Y65 HydrophobicContact CD2-CG 4.09Å; Y60-Y65 AromaticContact CD2-CZ 3.92Å; Y60-Y65 HydrophobicContact CG-CD1 4.5Å; Y60-Y65 HydrophobicContact CG-CE1 4.23Å
61E87.3Confident91.8Very high60 Ų6077.1 Ų77.128%0.2838%0.377SS..EExtended strand (participates in β ladder)trans-155.8138.9-179.9-148.3176.8149.900110R59 N63 R64 I66R59-E61 WeakPolarHBondContact CD-OE2 3.23Å; R59-E61 IonicContact CZ-OE2 3.22Å; R59-E61 VanDerWaalsContact CZ-OE2 3.22Å; R59-E61 IonicContact NE-OE2 3.42Å; R59-E61 PolarHBondContact NE-OE2 3.15Å; R59-E61 IonicContact NH1-OE1 3.7Å; R59-E61 IonicContact NH1-OE2 3.82Å; R59-E61 PolarHBondContact NH1-OE2 3.42Å; E61-N63 PolarHBondContact O-N 2.95Å; E61-R64 PolarHBondContact N-O 3.2Å; E61-R64 WeakPolarHBondContact O-CG 3.33Å; E61-R64 PolarHBondContact O-N 3.2Å; E61-I66 HydrophobicContact CB-CD1 4.03Å; E61-I66 HydrophobicContact CB-CG1 4.27Å
62H86Confident91.8Very high153 Ų15380.3 Ų80.371%0.70839%0.39SS*.THydrogen-bonded Turntrans52.749.4-179.9-52.895.1000113.7R64H62-R64 PolarHBondContact O-N 2.95Å
63N85.3Confident91.9Very high134 Ų13484.9 Ų84.972%0.71742%0.418SS*.THydrogen-bonded Turntrans57.325.6-178.5-76.50.2000116.1Y60 E61Y60-N63 VanDerWaalsContact OH-CA 3.29Å; Y60-N63 WeakPolarHBondContact OH-CA 3.38Å; E61-N63 PolarHBondContact O-N 2.95Å
64R90.4Very high91.8Very high163 Ų16379 Ų7962%0.61539%0.393SS*.EExtended strand (participates in β ladder)trans-150.2158.1175.560-177.3177.8-179.3-0.9112.4Y60 E61 H62 I66Y60-R64 WeakPolarHBondContact CA-O 2.98Å; Y60-R64 WeakPolarHBondContact CD2-O 3.37Å; E61-R64 PolarHBondContact N-O 3.2Å; E61-R64 WeakPolarHBondContact O-CG 3.33Å; E61-R64 PolarHBondContact O-N 3.2Å; H62-R64 PolarHBondContact O-N 2.95Å; R64-I66 HydrophobicContact CG-CG2 4.13Å
65Y90.9Very high91.7Very high105 Ų10583.4 Ų83.441%0.41242%0.416SS..EExtended strand (participates in β ladder)trans-81.2129.1167-75.9-68.6000110.5L20 Y22 I58 R59 Y60L20-Y65 HydrophobicContact CD2-CE2 3.75Å; Y22-Y65 WeakPolarHBondContact O-CE1 3.41Å; Y22-Y65 PolarHBondContact O-OH 2.57Å; I58-Y65 HydrophobicContact CG2-CD1 3.52Å; I58-Y65 HydrophobicContact CG2-CE1 4.32Å; I58-Y65 HydrophobicContact CG2-CG 4.05Å; R59-Y65 CarbonylContact O-C 3.58Å; R59-Y65 WeakPolarHBondContact O-CA 3.44Å; Y60-Y65 AromaticContact CD2-CD1 3.99Å; Y60-Y65 HydrophobicContact CD2-CD1 3.99Å; Y60-Y65 HydrophobicContact CD2-CD2 4.1Å; Y60-Y65 AromaticContact CD2-CE1 3.92Å; Y60-Y65 HydrophobicContact CD2-CE1 3.92Å; Y60-Y65 HydrophobicContact CD2-CE2 4.02Å; Y60-Y65 HydrophobicContact CD2-CG 4.09Å; Y60-Y65 AromaticContact CD2-CZ 3.92Å; Y60-Y65 HydrophobicContact CG-CD1 4.5Å; Y60-Y65 HydrophobicContact CG-CE1 4.23Å
66I93.2Very high91.3Very high48 Ų4882.2 Ų82.225%0.24641%0.41CS..EExtended strand (participates in β ladder)trans-118.8155174.258.5162.2000110.3I58 R59 E61 R64 P68I58-I66 WeakPolarHBondContact CA-O 3.32Å; R59-I66 HydrophobicContact CB-CG1 4.28Å; R59-I66 PolarHBondContact N-O 2.88Å; R59-I66 WeakPolarHBondContact O-CG1 3.43Å; R59-I66 PolarHBondContact O-N 2.79Å; E61-I66 HydrophobicContact CB-CD1 4.03Å; E61-I66 HydrophobicContact CB-CG1 4.27Å; R64-I66 HydrophobicContact CG-CG2 4.13Å; I66-P68 VanDerWaalsContact C-CD 3.46Å; I66-P68 WeakPolarHBondContact O-CD 3.47Å
67I94.1Very high90.9Very high108 Ų10882.7 Ų82.755%0.55442%0.418SS*.EExtended strand (participates in β ladder)trans-107.883.7173.9-54.7177.6000108F56 R57 I58 A69F56-I67 HydrophobicContact CB-CG2 4.36Å; R57-I67 WeakPolarHBondContact O-CA 3.39Å; R57-I67 WeakPolarHBondContact O-CG2 3.36Å; I58-I67 HydrophobicContact CG1-CG1 4.45Å; I67-A69 VanDerWaalsContact C-N 3.28Å; I67-A69 PolarHBondContact O-N 3.08Å
68P92.8Very high90.5Very high72 Ų7279.7 Ų79.747%0.46841%0.411SS..EExtended strand (participates in β ladder)trans-70.5-23.6-174.426.9-37.3000113.6R57 R59 I66R57-P68 HydrophobicContact CB-CG 4.48Å; R57-P68 HydrophobicContact CG-CG 4.28Å; R57-P68 VanDerWaalsContact O-CD 3.29Å; R57-P68 WeakPolarHBondContact O-CD 3.32Å; R59-P68 HydrophobicContact CB-CG 4.17Å; I66-P68 VanDerWaalsContact C-CD 3.46Å; I66-P68 WeakPolarHBondContact O-CD 3.47Å
69A91.9Very high90Very high47 Ų4781.3 Ų81.339%0.38842%0.42SS..EExtended strand (participates in β ladder)trans-144.6132.5-179.400000110F56 R57 I67F56-A69 WeakPolarHBondContact CA-O 3.28Å; R57-A69 HydrophobicContact CB-CB 4.46Å; R57-A69 PolarHBondContact N-O 3Å; I67-A69 VanDerWaalsContact C-N 3.28Å; I67-A69 PolarHBondContact O-N 3.08Å
70S94.5Very high89.4Confident76 Ų7680 Ų8053%0.53142%0.424SS..EExtended strand (participates in β ladder)trans-144.3144.6171.568.10000110.9M55M55-S70 CarbonylContact O-C 3.5Å; M55-S70 WeakPolarHBondContact O-CA 3.42Å
71K93.8Very high89Confident102 Ų10285.4 Ų85.444%0.44345%0.451SS..EExtended strand (participates in β ladder)trans-130.3108.8167.3-177.7167-1761670106.6K53 S54 M55K53-K71 HydrophobicContact CB-CD 4.12Å; S54-K71 CarbonylContact C-O 3.44Å; S54-K71 WeakPolarHBondContact CA-O 3.5Å; S54-K71 PolarHBondContact OG-O 3.15Å; S54-K71 VanDerWaalsContact OG-O 3.06Å; M55-K71 HydrophobicContact CG-CB 4.35Å; M55-K71 PolarHBondContact N-O 2.7Å; M55-K71 PolarHBondContact O-N 3.25Å; M55-K71 VanDerWaalsContact O-O 3.09Å
72T87.6Confident88.6Confident100 Ų10087 Ų8761%0.61346%0.455SS*.  trans-99.2-8.9-17153.20000113.4H74T72-H74 PolarHBondContact O-CD2 2.6Å; T72-H74 PolarHBondContact O-N 3.48Å
73V91.5Very high88.4Confident105 Ų10580.5 Ų80.564%0.63643%0.425SS*.  trans-78.1121.8-179.2-176.50000110.5
74H91.3Very high88Confident33 Ų3376.8 Ų76.815%0.15341%0.408CS..  trans-93.6150174.7-70.3-97000111.3Y6 C52 S54 T72 H76 C78Y6-H74 AromaticContact CZ-NE2 3.99Å; Y6-H74 PolarHBondContact OH-NE2 3.22Å; Y6-H74 VanDerWaalsContact OH-NE2 3.12Å; C52-H74 PolarHBondContact SG-ND1 3.48Å; S54-H74 WeakPolarHBondContact CB-CE1 3.43Å; S54-H74 PolarHBondContact OG-CE1 3.42Å; S54-H74 VanDerWaalsContact OG-CE1 3.22Å; S54-H74 PolarHBondContact OG-NE2 3.48Å; T72-H74 PolarHBondContact O-CD2 2.6Å; T72-H74 PolarHBondContact O-N 3.48Å; H74-H76 AromaticContact CG-NE2 3.92Å; H74-H76 AromaticContact ND1-CE1 3.53Å; H74-H76 AromaticContact ND1-NE2 3.08Å; H74-H76 PolarHBondContact ND1-NE2 3.03Å; H74-C78 VanDerWaalsContact CB-SG 3.5Å
75N90.6Very high87.3Confident93 Ų9374.3 Ų74.350%0.49741%0.406SS..SBendtrans-104.819.617473.6-19.9000112.5T50 C52T50-N75 PolarHBondContact O-ND2 2.97Å; T50-N75 PolarHBondContact OG1-OD1 3.18Å; C52-N75 WeakPolarHBondContact CA-OD1 3.39Å; C52-N75 VanDerWaalsContact CB-OD1 3.24Å; C52-N75 WeakPolarHBondContact CB-OD1 3.23Å
76H87Confident86.8Confident18 Ų1869.8 Ų69.88%0.08339%0.389CS..SBendtrans-145160.2179.362.584.2000108.5C29 F31 T50 H74 Y82C29-H76 PolarHBondContact SG-NE2 3Å; F31-H76 AromaticContact CD2-CE1 3.57Å; F31-H76 AromaticContact CD2-NE2 3.74Å; F31-H76 AromaticContact CG-CD2 3.89Å; F31-H76 AromaticContact CG-CE1 3.88Å; F31-H76 AromaticContact CG-NE2 3.75Å; T50-H76 HydrophobicContact CG2-CB 4.2Å; H74-H76 AromaticContact CG-NE2 3.92Å; H74-H76 AromaticContact ND1-CE1 3.53Å; H74-H76 AromaticContact ND1-NE2 3.08Å; H74-H76 PolarHBondContact ND1-NE2 3.03Å; H76-Y82 HydrophobicContact CB-CE1 4.33Å
77P87.4Confident86.3Confident61 Ų6171 Ų7140%0.39640%0.4SS..  trans-57.8140.9173.7-22.533.5000111.8D79 Y82P77-D79 WeakPolarHBondContact CB-OD2 3.32Å; P77-Y82 HydrophobicContact CB-CD1 4.24Å; P77-Y82 HydrophobicContact CB-CD2 4.11Å; P77-Y82 HydrophobicContact CB-CG 3.89Å; P77-Y82 HydrophobicContact CG-CD2 4.02Å; P77-Y82 HydrophobicContact CG-CE2 4.18Å; P77-Y82 HydrophobicContact CG-CG 4.27Å; P77-Y82 WeakPolarHBondContact O-CD1 3.38Å
78C86.5Confident85.8Confident29 Ų2973.1 Ų73.120%0.19640%0.402CS..  trans-121.934.6179.1-68.40000111.6Y3 H74Y3-C78 WeakPolarHBondContact CB-O 3.24Å; Y3-C78 PolarHBondContact N-O 3.34Å; Y3-C78 CarbonylContact O-C 3.57Å; Y3-C78 VanDerWaalsContact O-CA 3.23Å; Y3-C78 WeakPolarHBondContact O-CA 3.3Å; Y3-C78 WeakPolarHBondContact O-CB 3.34Å; H74-C78 VanDerWaalsContact CB-SG 3.5Å
79D85.2Confident85.3Confident71 Ų7171.3 Ų71.338%0.3839%0.391SS..SBendtrans-91.5163.2170.854.363.1000110.9P77 E81 Y82P77-D79 WeakPolarHBondContact CB-OD2 3.32Å; D79-E81 VanDerWaalsContact C-N 3.31Å; D79-E81 PolarHBondContact OD1-N 3.16Å; D79-Y82 WeakPolarHBondContact OD1-CB 3.05Å; D79-Y82 PolarHBondContact OD1-N 3.41Å
80S80.4Confident85.1Confident61 Ų6171 Ų7143%0.42738%0.379SS..Hα-helixtrans-65.8-35.6-178.850.10000112.3L83 T84S80-L83 PolarHBondContact O-N 3.17Å; S80-T84 WeakPolarHBondContact O-CG2 3.22Å; S80-T84 PolarHBondContact O-N 2.98Å
81E80.6Confident84.8Confident154 Ų15474.5 Ų74.572%0.7239%0.385SS*.Hα-helixtrans-63.4-47.8-177.4-70.7-179.5178.300111.4D79 L83 T84D79-E81 VanDerWaalsContact C-N 3.31Å; D79-E81 PolarHBondContact OD1-N 3.16Å; E81-L83 PolarHBondContact O-N 3.47Å; E81-T84 PolarHBondContact O-N 3.04Å; E81-T84 PolarHBondContact O-OG1 3.36Å
82Y80.3Confident84.6Confident94 Ų9470.6 Ų70.637%0.36937%0.369SS..Hα-helixtrans-59.3-30.8177-170.2-103.1000112.3F31 H76 P77 D79F31-Y82 HydrophobicContact CD1-CE1 4.32Å; F31-Y82 HydrophobicContact CE1-CD1 4.42Å; F31-Y82 AromaticContact CE1-CE1 3.55Å; F31-Y82 HydrophobicContact CE1-CE1 3.55Å; F31-Y82 HydrophobicContact CZ-CD1 4.29Å; F31-Y82 AromaticContact CZ-CE1 3.86Å; F31-Y82 HydrophobicContact CZ-CE1 3.86Å; H76-Y82 HydrophobicContact CB-CE1 4.33Å; P77-Y82 HydrophobicContact CB-CD1 4.24Å; P77-Y82 HydrophobicContact CB-CD2 4.11Å; P77-Y82 HydrophobicContact CB-CG 3.89Å; P77-Y82 HydrophobicContact CG-CD2 4.02Å; P77-Y82 HydrophobicContact CG-CE2 4.18Å; P77-Y82 HydrophobicContact CG-CG 4.27Å; P77-Y82 WeakPolarHBondContact O-CD1 3.38Å; D79-Y82 WeakPolarHBondContact OD1-CB 3.05Å; D79-Y82 PolarHBondContact OD1-N 3.41Å
83L81.3Confident84.8Confident17 Ų1768.1 Ų68.19%0.08936%0.356CS..Hα-helixtrans-89.8-11.6-179.1-73.3173.8000115.4Y3 F31 S80 E81 N85 D86 S89Y3-L83 WeakPolarHBondContact O-CD1 3.14Å; F31-L83 HydrophobicContact CE2-CD2 3.55Å; F31-L83 HydrophobicContact CZ-CD2 3.69Å; S80-L83 PolarHBondContact O-N 3.17Å; E81-L83 PolarHBondContact O-N 3.47Å; L83-N85 PolarHBondContact O-N 3.34Å; L83-N85 VanDerWaalsContact O-N 3.08Å; L83-D86 HydrophobicContact CD2-CB 4.19Å; L83-D86 WeakPolarHBondContact O-CB 3.47Å; L83-D86 PolarHBondContact O-N 3.4Å; L83-S89 WeakPolarHBondContact O-CB 3.42Å; L83-S89 PolarHBondContact O-OG 3.28Å
84T77.8Confident84.7Confident56 Ų5669.1 Ų69.134%0.34435%0.354SS..THydrogen-bonded Turntrans-54.1-31.5178.453.20000112.6S80 E81 S89 R90S80-T84 WeakPolarHBondContact O-CG2 3.22Å; S80-T84 PolarHBondContact O-N 2.98Å; E81-T84 PolarHBondContact O-N 3.04Å; E81-T84 PolarHBondContact O-OG1 3.36Å; T84-S89 PolarHBondContact O-OG 3.47Å; T84-R90 VanDerWaalsContact O-CG 3.24Å; T84-R90 WeakPolarHBondContact O-CG 3.24Å
85N75.3Confident84.7Confident110 Ų11073.6 Ų73.659%0.58838%0.379SS*.THydrogen-bonded Turntrans-83.8-12.9178.1-73.8-48.4000114.2L83 R90L83-N85 PolarHBondContact O-N 3.34Å; L83-N85 VanDerWaalsContact O-N 3.08Å; N85-R90 PolarHBondContact O-NE 3.47Å; N85-R90 PolarHBondContact O-NH2 3.14Å; N85-R90 VanDerWaalsContact O-NH2 3.15Å
86D79.9Confident84.8Confident10 Ų1070.8 Ų70.85%0.05336%0.362CS..SBendtrans-62.6134178.4-170-95.5000110.3K48 L83 W88 S89 R90K48-D86 IonicContact NZ-OD2 3.95Å; K48-D86 PolarHBondContact NZ-OD2 3.49Å; L83-D86 HydrophobicContact CD2-CB 4.19Å; L83-D86 WeakPolarHBondContact O-CB 3.47Å; L83-D86 PolarHBondContact O-N 3.4Å; D86-W88 PolarHBondContact O-N 2.82Å; D86-W88 WeakPolarHBondContact OD1-CB 3.42Å; D86-W88 PolarHBondContact OD1-N 2.74Å; D86-S89 PolarHBondContact O-N 2.83Å; D86-S89 VanDerWaalsContact O-N 3.15Å; D86-S89 PolarHBondContact O-OG 3.26Å; D86-R90 PolarHBondContact O-N 3.28Å
87P82.1Confident85Confident73 Ų7371.8 Ų71.847%0.47437%0.368SS..THydrogen-bonded Turntrans-54.3-26.4179-27.233.8000114.5K91P87-K91 PolarHBondContact O-N 3.38Å
88W83.3Confident85.1Confident154 Ų15473.9 Ų73.958%0.58337%0.373SS*.THydrogen-bonded Turntrans-72.6-43.4178.8-176.487.2000112.7H5 D86 R90 K91H5-W88 HydrophobicContact CB-CD2 4.48Å; H5-W88 HydrophobicContact CB-CE3 4.48Å; H5-W88 AromaticContact CD2-CD1 3.78Å; H5-W88 AromaticContact CD2-CD2 3.73Å; H5-W88 AromaticContact CD2-CE2 3.63Å; H5-W88 AromaticContact CD2-CG 3.83Å; H5-W88 AromaticContact CD2-NE1 3.63Å; H5-W88 AromaticContact CE1-CD1 3.39Å; H5-W88 AromaticContact CE1-CG 3.76Å; H5-W88 AromaticContact CE1-NE1 3.86Å; H5-W88 AromaticContact CG-CD2 3.97Å; H5-W88 AromaticContact CG-CG 3.85Å; H5-W88 AromaticContact ND1-CD1 3.87Å; H5-W88 AromaticContact ND1-CG 3.77Å; H5-W88 AromaticContact NE2-CD1 3.3Å; H5-W88 VanDerWaalsContact NE2-CD1 3.3Å; H5-W88 AromaticContact NE2-CE2 3.79Å; H5-W88 AromaticContact NE2-CG 3.8Å; H5-W88 AromaticContact NE2-NE1 3.27Å; H5-W88 PolarHBondContact NE2-NE1 3.5Å; D86-W88 PolarHBondContact O-N 2.82Å; D86-W88 WeakPolarHBondContact OD1-CB 3.42Å; D86-W88 PolarHBondContact OD1-N 2.74Å; W88-R90 VanDerWaalsContact C-N 3.31Å; W88-R90 PolarHBondContact O-N 3.19Å; W88-K91 VanDerWaalsContact O-CB 3.24Å; W88-K91 WeakPolarHBondContact O-CB 3.42Å; W88-K91 PolarHBondContact O-N 2.98Å
89S83.8Confident85.4Confident34 Ų3475.5 Ų75.524%0.23838%0.381CS..THydrogen-bonded Turntrans-68.7-32.6178.757.30000111.9L83 T84 D86 K91L83-S89 WeakPolarHBondContact O-CB 3.42Å; L83-S89 PolarHBondContact O-OG 3.28Å; T84-S89 PolarHBondContact O-OG 3.47Å; D86-S89 PolarHBondContact O-N 2.83Å; D86-S89 VanDerWaalsContact O-N 3.15Å; D86-S89 PolarHBondContact O-OG 3.26Å; S89-K91 PolarHBondContact O-N 3.29Å
90R87.4Confident85.6Confident39 Ų3972.1 Ų72.115%0.14736%0.363CS..THydrogen-bonded Turntrans-71.2-14.4174.1-62.3-168.6-82.7133.8-5.7113.9T84 N85 D86 W88 L92 T124 T126 D129T84-R90 VanDerWaalsContact O-CG 3.24Å; T84-R90 WeakPolarHBondContact O-CG 3.24Å; N85-R90 PolarHBondContact O-NE 3.47Å; N85-R90 PolarHBondContact O-NH2 3.14Å; N85-R90 VanDerWaalsContact O-NH2 3.15Å; D86-R90 PolarHBondContact O-N 3.28Å; W88-R90 VanDerWaalsContact C-N 3.31Å; W88-R90 PolarHBondContact O-N 3.19Å; R90-L92 PolarHBondContact O-N 3.41Å; R90-T124 WeakPolarHBondContact CD-O 3.33Å; R90-T124 WeakPolarHBondContact CG-O 3.31Å; R90-T126 PolarHBondContact NH1-OG1 2.76Å; R90-D129 IonicContact CZ-OD2 3.03Å; R90-D129 IonicContact NH1-OD1 2.81Å; R90-D129 PolarHBondContact NH1-OD1 2.95Å; R90-D129 IonicContact NH1-OD2 2.66Å; R90-D129 PolarHBondContact NH1-OD2 3.08Å
91K88.8Confident86.1Confident150 Ų15071.7 Ų71.765%0.65236%0.356SS*.PPolyproline II helixtrans-69.1125-176.5-165.9179.3179.4-172.50110.1P87 W88 S89 K123P87-K91 PolarHBondContact O-N 3.38Å; W88-K91 VanDerWaalsContact O-CB 3.24Å; W88-K91 WeakPolarHBondContact O-CB 3.42Å; W88-K91 PolarHBondContact O-N 2.98Å; S89-K91 PolarHBondContact O-N 3.29Å; K91-K123 PolarHBondContact O-NZ 3.28Å
92L89.6Confident86.5Confident20 Ų2067.8 Ų67.811%0.10534%0.344CS..PPolyproline II helixtrans-75.8142175.3-65.8164.7000110.7R90 Q96 L97 L100 V117 F121 K123 L133R90-L92 PolarHBondContact O-N 3.41Å; L92-Q96 HydrophobicContact CB-CB 4.2Å; L92-Q96 HydrophobicContact CD2-CB 4.11Å; L92-L97 HydrophobicContact CB-CD2 3.83Å; L92-L97 HydrophobicContact CB-CG 3.9Å; L92-L97 HydrophobicContact CD1-CD2 3.98Å; L92-L100 HydrophobicContact CD1-CD1 3.48Å; L92-L100 VanDerWaalsContact CD1-CD1 3.48Å; L92-V117 HydrophobicContact CD2-CG1 3.9Å; L92-F121 HydrophobicContact CD2-CD2 3.99Å; L92-K123 HydrophobicContact CD2-CD 4Å; L92-L133 HydrophobicContact CD1-CD2 4.19Å
93S91.2Very high86.9Confident49 Ų4966.1 Ų66.134%0.34334%0.34SS..PPolyproline II helixtrans-70.3165.2171.369.90000110.4D95 Q96 L97S93-D95 VanDerWaalsContact C-N 3.28Å; S93-D95 PolarHBondContact O-N 2.97Å; S93-Q96 PolarHBondContact O-N 2.95Å; S93-Q96 WeakPolarHBondContact OG-CG 3.01Å; S93-Q96 PolarHBondContact OG-N 3.35Å; S93-Q96 PolarHBondContact OG-OE1 3.17Å; S93-L97 VanDerWaalsContact O-CG 3.23Å; S93-L97 WeakPolarHBondContact O-CG 3.45Å; S93-L97 PolarHBondContact O-N 3.2Å
94Q89.4Confident87.3Confident126 Ų12665.8 Ų65.859%0.58934%0.339SS*.Hα-helixtrans-60.7-40.7179.1-167.764.28.400111.7Q96 L97 Q98Q94-Q96 PolarHBondContact O-N 3.46Å; Q94-L97 WeakPolarHBondContact O-CB 3.45Å; Q94-L97 PolarHBondContact O-N 2.94Å; Q94-Q98 WeakPolarHBondContact O-CG 3.4Å; Q94-Q98 PolarHBondContact O-N 3.35Å
95D91.4Very high87.7Confident127 Ų12766 Ų6668%0.67934%0.34SS*.Hα-helixtrans-65.3-41.9178.8-49-37000111.5S93 L97 Q98 V99S93-D95 VanDerWaalsContact C-N 3.28Å; S93-D95 PolarHBondContact O-N 2.97Å; D95-L97 VanDerWaalsContact C-N 3.29Å; D95-L97 PolarHBondContact O-N 3.39Å; D95-Q98 WeakPolarHBondContact O-CB 3.27Å; D95-Q98 PolarHBondContact O-N 2.95Å; D95-V99 PolarHBondContact O-N 3.05Å
96Q92.6Very high88.1Confident33 Ų3366.5 Ų66.515%0.15435%0.346CS..Hα-helixtrans-61.7-39.9174.4-71171.6-19.900111.4L92 S93 Q94 Q98 V99 L100 F121L92-Q96 HydrophobicContact CB-CB 4.2Å; L92-Q96 HydrophobicContact CD2-CB 4.11Å; S93-Q96 PolarHBondContact O-N 2.95Å; S93-Q96 WeakPolarHBondContact OG-CG 3.01Å; S93-Q96 PolarHBondContact OG-N 3.35Å; S93-Q96 PolarHBondContact OG-OE1 3.17Å; Q94-Q96 PolarHBondContact O-N 3.46Å; Q96-Q98 VanDerWaalsContact C-N 3.34Å; Q96-V99 PolarHBondContact O-N 2.88Å; Q96-L100 WeakPolarHBondContact O-CG 3.47Å; Q96-L100 PolarHBondContact O-N 3.19Å; Q96-F121 HydrophobicContact CB-CD2 4.16Å; Q96-F121 HydrophobicContact CB-CE1 4.47Å; Q96-F121 HydrophobicContact CB-CE2 3.92Å; Q96-F121 HydrophobicContact CB-CZ 4.1Å; Q96-F121 HydrophobicContact CG-CD1 3.85Å; Q96-F121 HydrophobicContact CG-CD2 4.04Å; Q96-F121 HydrophobicContact CG-CE1 3.92Å; Q96-F121 HydrophobicContact CG-CE2 4.11Å; Q96-F121 HydrophobicContact CG-CG 3.93Å; Q96-F121 HydrophobicContact CG-CZ 4.05Å
97L90.9Very high87.6Confident39 Ų3970 Ų7020%0.20437%0.372CS..Hα-helixtrans-63.1-41.5176.1-69.3169.4000111.4L92 S93 Q94 D95 V99 L100 I101 L133L92-L97 HydrophobicContact CB-CD2 3.83Å; L92-L97 HydrophobicContact CB-CG 3.9Å; L92-L97 HydrophobicContact CD1-CD2 3.98Å; S93-L97 VanDerWaalsContact O-CG 3.23Å; S93-L97 WeakPolarHBondContact O-CG 3.45Å; S93-L97 PolarHBondContact O-N 3.2Å; Q94-L97 WeakPolarHBondContact O-CB 3.45Å; Q94-L97 PolarHBondContact O-N 2.94Å; D95-L97 VanDerWaalsContact C-N 3.29Å; D95-L97 PolarHBondContact O-N 3.39Å; L97-V99 VanDerWaalsContact C-N 3.27Å; L97-V99 PolarHBondContact O-N 3.07Å; L97-L100 PolarHBondContact O-N 3.17Å; L97-I101 VanDerWaalsContact O-CG1 3.32Å; L97-I101 WeakPolarHBondContact O-CG1 3.45Å; L97-I101 PolarHBondContact O-N 3.13Å; L97-L133 HydrophobicContact CD2-CD1 3.13Å; L97-L133 HydrophobicContact CD2-CG 4.49Å
98Q89.8Confident87.2Confident105 Ų10568 Ų6849%0.49136%0.359SS..Hα-helixtrans-59.4-38.3178.4-71.1-62.2-18.800112.6Q94 D95 Q96 L100 P102Q94-Q98 WeakPolarHBondContact O-CG 3.4Å; Q94-Q98 PolarHBondContact O-N 3.35Å; D95-Q98 WeakPolarHBondContact O-CB 3.27Å; D95-Q98 PolarHBondContact O-N 2.95Å; Q96-Q98 VanDerWaalsContact C-N 3.34Å; Q98-L100 VanDerWaalsContact C-N 3.33Å; Q98-L100 PolarHBondContact O-N 2.98Å; Q98-P102 WeakPolarHBondContact O-CD 3.45Å
99V91.4Very high87.4Confident63 Ų6366.5 Ų66.538%0.38236%0.359SS..Hα-helixtrans-64.9-37.4175177.80000111.8D95 Q96 L97 P102 Y116 F121D95-V99 PolarHBondContact O-N 3.05Å; Q96-V99 PolarHBondContact O-N 2.88Å; L97-V99 VanDerWaalsContact C-N 3.27Å; L97-V99 PolarHBondContact O-N 3.07Å; V99-P102 WeakPolarHBondContact O-CD 3.25Å; V99-P102 WeakPolarHBondContact O-CG 3.26Å; V99-Y116 HydrophobicContact CG1-CE1 4.29Å; V99-F121 HydrophobicContact CB-CZ 4.21Å; V99-F121 HydrophobicContact CG1-CZ 4.23Å
100L89.7Confident87.7Confident0 Ų066.5 Ų66.50%036%0.358CS..Hα-helixtrans-83-26.3-175.7-64.5176.4000114.3L92 Q96 L97 Q98 M103 I104 I113 Y116 V117 F121 L133L92-L100 HydrophobicContact CD1-CD1 3.48Å; L92-L100 VanDerWaalsContact CD1-CD1 3.48Å; Q96-L100 WeakPolarHBondContact O-CG 3.47Å; Q96-L100 PolarHBondContact O-N 3.19Å; L97-L100 PolarHBondContact O-N 3.17Å; Q98-L100 VanDerWaalsContact C-N 3.33Å; Q98-L100 PolarHBondContact O-N 2.98Å; L100-M103 HydrophobicContact CD2-SD 4.06Å; L100-M103 PolarHBondContact O-N 3.22Å; L100-M103 VanDerWaalsContact O-N 3.15Å; L100-I104 HydrophobicContact CB-CD1 4.11Å; L100-I104 VanDerWaalsContact O-CG1 3.31Å; L100-I104 WeakPolarHBondContact O-CG1 3.2Å; L100-I104 PolarHBondContact O-N 3.12Å; L100-I113 HydrophobicContact CD2-CG2 4.37Å; L100-Y116 HydrophobicContact CD2-CD1 3.74Å; L100-Y116 HydrophobicContact CD2-CE1 3.96Å; L100-V117 HydrophobicContact CD1-CG2 3.59Å; L100-V117 HydrophobicContact CD2-CG2 3.9Å; L100-V117 HydrophobicContact CG-CG2 4.38Å; L100-F121 HydrophobicContact CD1-CE2 4.28Å; L100-F121 HydrophobicContact CD2-CE2 4.23Å; L100-F121 HydrophobicContact CG-CE2 4.15Å; L100-L133 HydrophobicContact CD1-CD2 4.06Å
101I90.7Very high87.8Confident52 Ų5270.2 Ų70.227%0.26738%0.381SS..Hα-helixtrans-49.6-50.8179-76.7167.1000112.9L97 T105 V137L97-I101 VanDerWaalsContact O-CG1 3.32Å; L97-I101 WeakPolarHBondContact O-CG1 3.45Å; L97-I101 PolarHBondContact O-N 3.13Å; I101-T105 WeakPolarHBondContact O-CB 3.18Å; I101-T105 PolarHBondContact O-N 3.15Å; I101-T105 PolarHBondContact O-OG1 2.93Å; I101-V137 HydrophobicContact CG1-CG2 3.96Å; I101-V137 HydrophobicContact CG2-CG1 4.29Å
102P89.5Confident87.9Confident73 Ų7368.9 Ų68.947%0.47438%0.377SS..Hα-helixtrans-65.1-41.1178.121.9-31000112.1Q98 V99 I104 T105 V106Q98-P102 WeakPolarHBondContact O-CD 3.45Å; V99-P102 WeakPolarHBondContact O-CD 3.25Å; V99-P102 WeakPolarHBondContact O-CG 3.26Å; P102-I104 PolarHBondContact O-N 3.08Å; P102-T105 WeakPolarHBondContact O-CB 3.31Å; P102-T105 PolarHBondContact O-N 3.4Å; P102-T105 VanDerWaalsContact O-N 3.13Å; P102-V106 WeakPolarHBondContact O-CG2 3.22Å; P102-V106 PolarHBondContact O-N 3.27Å
103M89.8Confident88Confident59 Ų5968 Ų6829%0.29137%0.373SS..Hα-helixtrans-60.9-45.4178.6-60-179.9158.800111.9L100 T105 V106 S108 I113 Y116L100-M103 HydrophobicContact CD2-SD 4.06Å; L100-M103 PolarHBondContact O-N 3.22Å; L100-M103 VanDerWaalsContact O-N 3.15Å; M103-T105 VanDerWaalsContact C-N 3.26Å; M103-T105 PolarHBondContact O-N 2.66Å; M103-V106 PolarHBondContact O-N 3.48Å; M103-S108 PolarHBondContact O-N 3.43Å; M103-S108 PolarHBondContact O-OG 2.97Å; M103-I113 HydrophobicContact CB-CD1 3.61Å; M103-I113 HydrophobicContact SD-CD1 4.25Å; M103-Y116 HydrophobicContact CE-CD1 4.43Å; M103-Y116 HydrophobicContact CE-CD2 4.23Å; M103-Y116 HydrophobicContact CE-CE1 4.01Å; M103-Y116 HydrophobicContact CE-CE2 3.79Å; M103-Y116 HydrophobicContact SD-CD1 4.07Å; M103-Y116 HydrophobicContact SD-CE1 4Å; M103-Y116 HydrophobicContact SD-CG 4.4Å
104I88.9Confident88.1Confident10 Ų1067.6 Ų67.65%0.05137%0.366CS..Hα-helixtrans-66.9-31.8177.9-66169000111.5L100 P102 S107 Y130 L133 R134 V137L100-I104 HydrophobicContact CB-CD1 4.11Å; L100-I104 VanDerWaalsContact O-CG1 3.31Å; L100-I104 WeakPolarHBondContact O-CG1 3.2Å; L100-I104 PolarHBondContact O-N 3.12Å; P102-I104 PolarHBondContact O-N 3.08Å; I104-S107 PolarHBondContact O-N 3.19Å; I104-Y130 HydrophobicContact CG1-CE2 4.41Å; I104-L133 HydrophobicContact CD1-CD2 3.26Å; I104-L133 HydrophobicContact CD1-CG 3.51Å; I104-R134 HydrophobicContact CG2-CB 4.1Å; I104-R134 HydrophobicContact CG2-CG 3.95Å; I104-V137 HydrophobicContact CD1-CG2 4.42Å; I104-V137 HydrophobicContact CG2-CB 4.35Å; I104-V137 HydrophobicContact CG2-CG1 4.45Å; I104-V137 HydrophobicContact CG2-CG2 4.37Å
105T86Confident88.3Confident60 Ų6067.7 Ų67.737%0.36837%0.365SS..Hα-helixtrans-66.7-41.4176.7-75.30000112.4I101 P102 M103 S107 K141I101-T105 WeakPolarHBondContact O-CB 3.18Å; I101-T105 PolarHBondContact O-N 3.15Å; I101-T105 PolarHBondContact O-OG1 2.93Å; P102-T105 WeakPolarHBondContact O-CB 3.31Å; P102-T105 PolarHBondContact O-N 3.4Å; P102-T105 VanDerWaalsContact O-N 3.13Å; M103-T105 VanDerWaalsContact C-N 3.26Å; M103-T105 PolarHBondContact O-N 2.66Å; T105-S107 PolarHBondContact O-N 2.98Å; T105-K141 VanDerWaalsContact OG1-CE 3.3Å; T105-K141 WeakPolarHBondContact OG1-CE 3.32Å; T105-K141 PolarHBondContact OG1-NZ 3.45Å
106V83.9Confident88.4Confident120 Ų12065 Ų6573%0.72735%0.345SS*.THydrogen-bonded Turntrans-796.4-176.9-177.40000112P102 M103P102-V106 WeakPolarHBondContact O-CG2 3.22Å; P102-V106 PolarHBondContact O-N 3.27Å; M103-V106 PolarHBondContact O-N 3.48Å
107S69.7Low88.4Confident84 Ų8463.4 Ų63.459%0.58734%0.338SS*.THydrogen-bonded Turntrans65.452.5-179.9-169.70000113.9I104 T105I104-S107 PolarHBondContact O-N 3.19Å; T105-S107 PolarHBondContact O-N 2.98Å
108S74Confident88.4Confident31 Ų3163 Ų6322%0.21734%0.343CS..  trans-66.3141.4165.4-56.80000111.9M103 Y130M103-S108 PolarHBondContact O-N 3.43Å; M103-S108 PolarHBondContact O-OG 2.97Å; S108-Y130 PolarHBondContact O-OH 2.86Å
109E87.2Confident88.6Confident122 Ų12264.6 Ų64.657%0.5735%0.351SS*.  trans-58.3139.1176.2-82.5-63122.600110.7N111 E112 I113E109-N111 PolarHBondContact O-N 3.01Å; E109-N111 VanDerWaalsContact O-N 3.13Å; E109-E112 HydrophobicContact CB-CG 4.04Å; E109-E112 WeakPolarHBondContact O-CB 3.14Å; E109-E112 PolarHBondContact O-N 3.46Å; E109-I113 PolarHBondContact O-N 3.04Å
110P89.7Confident88.7Confident34 Ų3464.9 Ų64.922%0.22135%0.353CS..Hα-helixtrans-54.1-39.7-174.6-26.233.3000113.6E112 I113 I114 L127 Y130P110-E112 VanDerWaalsContact C-N 3.35Å; P110-I113 PolarHBondContact O-N 3.34Å; P110-I114 WeakPolarHBondContact O-CD1 3.38Å; P110-I114 VanDerWaalsContact O-CG1 3.22Å; P110-I114 WeakPolarHBondContact O-CG1 3.4Å; P110-I114 PolarHBondContact O-N 3.33Å; P110-L127 HydrophobicContact CB-CD1 3.69Å; P110-Y130 HydrophobicContact CB-CD1 3.81Å; P110-Y130 HydrophobicContact CB-CE1 3.65Å; P110-Y130 HydrophobicContact CB-CG 4.34Å; P110-Y130 HydrophobicContact CG-CD1 4.28Å; P110-Y130 HydrophobicContact CG-CE1 3.67Å
111N90.6Very high88.8Confident117 Ų11766.8 Ų66.863%0.62636%0.361SS*.Hα-helixtrans-70.3-31.7-178.2-69.7-23.9000112.4E109 I114 K115E109-N111 PolarHBondContact O-N 3.01Å; E109-N111 VanDerWaalsContact O-N 3.13Å; N111-I114 PolarHBondContact O-N 3.45Å; N111-K115 VanDerWaalsContact O-CB 3.28Å; N111-K115 WeakPolarHBondContact O-CB 3.44Å; N111-K115 PolarHBondContact O-N 2.93Å
112E90.8Very high88.7Confident122 Ų12271.5 Ų71.557%0.5739%0.387SS*.Hα-helixtrans-68.3-42.5176.4-65.3-174.2153.700111E109 P110 K115 Y116E109-E112 HydrophobicContact CB-CG 4.04Å; E109-E112 WeakPolarHBondContact O-CB 3.14Å; E109-E112 PolarHBondContact O-N 3.46Å; P110-E112 VanDerWaalsContact C-N 3.35Å; E112-K115 PolarHBondContact O-N 2.8Å; E112-Y116 WeakPolarHBondContact O-CB 3.29Å; E112-Y116 PolarHBondContact O-N 3.37Å
113I91.4Very high88.7Confident3 Ų370.2 Ų70.22%0.01537%0.374CS..Hα-helixtrans-64.3-43.2175.6-62.7-61.5000111L100 M103 E109 P110 K115 Y116 V117 Y130L100-I113 HydrophobicContact CD2-CG2 4.37Å; M103-I113 HydrophobicContact CB-CD1 3.61Å; M103-I113 HydrophobicContact SD-CD1 4.25Å; E109-I113 PolarHBondContact O-N 3.04Å; P110-I113 PolarHBondContact O-N 3.34Å; I113-K115 VanDerWaalsContact C-N 3.32Å; I113-K115 PolarHBondContact O-N 3.15Å; I113-Y116 PolarHBondContact O-N 3.42Å; I113-V117 HydrophobicContact CG2-CG2 4.41Å; I113-V117 WeakPolarHBondContact O-CB 3.28Å; I113-V117 VanDerWaalsContact O-CG2 3.25Å; I113-V117 WeakPolarHBondContact O-CG2 3.17Å; I113-V117 PolarHBondContact O-N 3.41Å; I113-Y130 HydrophobicContact CB-CD2 4.06Å; I113-Y130 HydrophobicContact CB-CE2 4.05Å; I113-Y130 HydrophobicContact CG1-CE2 4.01Å; I113-Y130 HydrophobicContact CG2-CD2 3.92Å; I113-Y130 HydrophobicContact CG2-CE2 4.21Å
114I92.7Very high88.6Confident39 Ų3971.3 Ų71.320%0.238%0.384CS..Hα-helixtrans-60.6-45.2177-68.2165.9000110.3P110 N111 V117 G118 I125 L127P110-I114 WeakPolarHBondContact O-CD1 3.38Å; P110-I114 VanDerWaalsContact O-CG1 3.22Å; P110-I114 WeakPolarHBondContact O-CG1 3.4Å; P110-I114 PolarHBondContact O-N 3.33Å; N111-I114 PolarHBondContact O-N 3.45Å; I114-V117 PolarHBondContact O-N 3.02Å; I114-G118 PolarHBondContact O-N 3.48Å; I114-I125 HydrophobicContact CB-CG1 4.39Å; I114-I125 HydrophobicContact CG1-CD1 4.1Å; I114-I125 HydrophobicContact CG1-CG1 4.06Å; I114-I125 HydrophobicContact CG2-CG1 4.33Å; I114-L127 HydrophobicContact CD1-CB 4.45Å; I114-L127 HydrophobicContact CD1-CD1 3.94Å
115K92.8Very high88.7Confident129 Ų12971.3 Ų71.356%0.56138%0.384SS*.Hα-helixtrans-62.2-48.4177.1-176.2179.4173.6-175.80111.6N111 E112 I113 V117 G118 E119N111-K115 VanDerWaalsContact O-CB 3.28Å; N111-K115 WeakPolarHBondContact O-CB 3.44Å; N111-K115 PolarHBondContact O-N 2.93Å; E112-K115 PolarHBondContact O-N 2.8Å; I113-K115 VanDerWaalsContact C-N 3.32Å; I113-K115 PolarHBondContact O-N 3.15Å; K115-V117 VanDerWaalsContact C-N 3.3Å; K115-V117 PolarHBondContact O-N 3.17Å; K115-G118 WeakPolarHBondContact O-CA 3.46Å; K115-G118 PolarHBondContact O-N 3Å; K115-E119 WeakPolarHBondContact CE-OE1 3.38Å; K115-E119 HydrophobicContact CG-CG 4.41Å; K115-E119 IonicContact NZ-OE1 2.6Å; K115-E119 WeakPolarHBondContact O-CG 3.43Å; K115-E119 PolarHBondContact O-N 3.34Å
116Y93.4Very high88.9Confident70 Ų7070.9 Ų70.928%0.27538%0.381SS..Hα-helixtrans-57.9-42.6177.8179.2-91.5000112V99 L100 M103 E112 I113 G118 E119 T120 F121V99-Y116 HydrophobicContact CG1-CE1 4.29Å; L100-Y116 HydrophobicContact CD2-CD1 3.74Å; L100-Y116 HydrophobicContact CD2-CE1 3.96Å; M103-Y116 HydrophobicContact CE-CD1 4.43Å; M103-Y116 HydrophobicContact CE-CD2 4.23Å; M103-Y116 HydrophobicContact CE-CE1 4.01Å; M103-Y116 HydrophobicContact CE-CE2 3.79Å; M103-Y116 HydrophobicContact SD-CD1 4.07Å; M103-Y116 HydrophobicContact SD-CE1 4Å; M103-Y116 HydrophobicContact SD-CG 4.4Å; E112-Y116 WeakPolarHBondContact O-CB 3.29Å; E112-Y116 PolarHBondContact O-N 3.37Å; I113-Y116 PolarHBondContact O-N 3.42Å; Y116-G118 VanDerWaalsContact C-N 3.34Å; Y116-E119 PolarHBondContact O-N 3.17Å; Y116-T120 WeakPolarHBondContact CD2-OG1 3.41Å; Y116-T120 HydrophobicContact CE1-CG2 4.24Å; Y116-T120 HydrophobicContact CE2-CG2 4.5Å; Y116-T120 VanDerWaalsContact CE2-OG1 3.28Å; Y116-T120 WeakPolarHBondContact CE2-OG1 3.42Å; Y116-T120 WeakPolarHBondContact O-CB 3.34Å; Y116-T120 PolarHBondContact O-N 3.4Å; Y116-T120 PolarHBondContact O-OG1 3.48Å; Y116-F121 HydrophobicContact CE1-CE2 4.21Å; Y116-F121 HydrophobicContact CE1-CZ 4.14Å
117V92.9Very high89.2Confident0 Ų068.5 Ų68.50%036%0.364CS..Hα-helixtrans-64.6-39.4176.1169.40000111.5L92 L100 I113 I114 K115 F121 N122 K123 I125L92-V117 HydrophobicContact CD2-CG1 3.9Å; L100-V117 HydrophobicContact CD1-CG2 3.59Å; L100-V117 HydrophobicContact CD2-CG2 3.9Å; L100-V117 HydrophobicContact CG-CG2 4.38Å; I113-V117 HydrophobicContact CG2-CG2 4.41Å; I113-V117 WeakPolarHBondContact O-CB 3.28Å; I113-V117 VanDerWaalsContact O-CG2 3.25Å; I113-V117 WeakPolarHBondContact O-CG2 3.17Å; I113-V117 PolarHBondContact O-N 3.41Å; I114-V117 PolarHBondContact O-N 3.02Å; K115-V117 VanDerWaalsContact C-N 3.3Å; K115-V117 PolarHBondContact O-N 3.17Å; V117-F121 HydrophobicContact CB-CD2 4.4Å; V117-F121 HydrophobicContact CG1-CD2 4.25Å; V117-F121 HydrophobicContact CG2-CD2 4.18Å; V117-F121 HydrophobicContact CG2-CE2 4.43Å; V117-F121 WeakPolarHBondContact O-CA 3.47Å; V117-F121 WeakPolarHBondContact O-CB 3.5Å; V117-F121 PolarHBondContact O-N 3.34Å; V117-N122 PolarHBondContact O-N 3.5Å; V117-K123 CarbonylContact C-O 3.59Å; V117-K123 HydrophobicContact CG1-CB 3.96Å; V117-K123 PolarHBondContact O-N 3.12Å; V117-I125 HydrophobicContact CB-CD1 4.05Å; V117-I125 HydrophobicContact CB-CG1 4.12Å; V117-I125 HydrophobicContact CG1-CD1 4.08Å; V117-I125 HydrophobicContact CG1-CG1 3.89Å; V117-I125 HydrophobicContact CG1-CG2 3.92Å; V117-I125 HydrophobicContact CG2-CD1 3.93Å
118G92.3Very high90.1Very high31 Ų3168.9 Ų68.932%0.3236%0.359SS..Hα-helixtrans-60.5-51.5173.700000112.3I114 K115 Y116 N122 K123I114-G118 PolarHBondContact O-N 3.48Å; K115-G118 WeakPolarHBondContact O-CA 3.46Å; K115-G118 PolarHBondContact O-N 3Å; Y116-G118 VanDerWaalsContact C-N 3.34Å; G118-N122 WeakPolarHBondContact O-CA 3.18Å; G118-N122 PolarHBondContact O-N 3.14Å; G118-N122 VanDerWaalsContact O-N 3.13Å; G118-K123 VanDerWaalsContact CA-O 3.28Å; G118-K123 WeakPolarHBondContact CA-O 3.13Å; G118-K123 PolarHBondContact N-O 3.2Å
119E93Very high90.9Very high137 Ų13769.3 Ų69.364%0.6436%0.36SS*.Hα-helixtrans-74.6-40.6-174.2-68.1173.9164.900112.7K115 Y116K115-E119 WeakPolarHBondContact CE-OE1 3.38Å; K115-E119 HydrophobicContact CG-CG 4.41Å; K115-E119 IonicContact NZ-OE1 2.6Å; K115-E119 WeakPolarHBondContact O-CG 3.43Å; K115-E119 PolarHBondContact O-N 3.34Å; Y116-E119 PolarHBondContact O-N 3.17Å
120T93.8Very high91Very high69 Ų6964 Ų6442%0.42333%0.334SS..Hα-helixtrans-87.4-37-173-47.10000112.4Y116Y116-T120 WeakPolarHBondContact CD2-OG1 3.41Å; Y116-T120 HydrophobicContact CE1-CG2 4.24Å; Y116-T120 HydrophobicContact CE2-CG2 4.5Å; Y116-T120 VanDerWaalsContact CE2-OG1 3.28Å; Y116-T120 WeakPolarHBondContact CE2-OG1 3.42Å; Y116-T120 WeakPolarHBondContact O-CB 3.34Å; Y116-T120 PolarHBondContact O-N 3.4Å; Y116-T120 PolarHBondContact O-OG1 3.48Å
121F91.6Very high91.1Very high40 Ų4069.5 Ų69.518%0.17535%0.351CS..Hα-helixtrans-111.6-0.3-173.2-55.3-38.4000113.8L92 Q96 V99 L100 Y116 V117 K123L92-F121 HydrophobicContact CD2-CD2 3.99Å; Q96-F121 HydrophobicContact CB-CD2 4.16Å; Q96-F121 HydrophobicContact CB-CE1 4.47Å; Q96-F121 HydrophobicContact CB-CE2 3.92Å; Q96-F121 HydrophobicContact CB-CZ 4.1Å; Q96-F121 HydrophobicContact CG-CD1 3.85Å; Q96-F121 HydrophobicContact CG-CD2 4.04Å; Q96-F121 HydrophobicContact CG-CE1 3.92Å; Q96-F121 HydrophobicContact CG-CE2 4.11Å; Q96-F121 HydrophobicContact CG-CG 3.93Å; Q96-F121 HydrophobicContact CG-CZ 4.05Å; V99-F121 HydrophobicContact CB-CZ 4.21Å; V99-F121 HydrophobicContact CG1-CZ 4.23Å; L100-F121 HydrophobicContact CD1-CE2 4.28Å; L100-F121 HydrophobicContact CD2-CE2 4.23Å; L100-F121 HydrophobicContact CG-CE2 4.15Å; Y116-F121 HydrophobicContact CE1-CE2 4.21Å; Y116-F121 HydrophobicContact CE1-CZ 4.14Å; V117-F121 HydrophobicContact CB-CD2 4.4Å; V117-F121 HydrophobicContact CG1-CD2 4.25Å; V117-F121 HydrophobicContact CG2-CD2 4.18Å; V117-F121 HydrophobicContact CG2-CE2 4.43Å; V117-F121 WeakPolarHBondContact O-CA 3.47Å; V117-F121 WeakPolarHBondContact O-CB 3.5Å; V117-F121 PolarHBondContact O-N 3.34Å; F121-K123 PolarHBondContact O-N 2.92Å
122N89.5Confident91.1Very high152 Ų15268 Ų6881%0.81334%0.342SS*.  trans51.643.8-174.9-163.526.5000112.2V117 G118V117-N122 PolarHBondContact O-N 3.5Å; G118-N122 WeakPolarHBondContact O-CA 3.18Å; G118-N122 PolarHBondContact O-N 3.14Å; G118-N122 VanDerWaalsContact O-N 3.13Å
123K88.5Confident91Very high45 Ų4563 Ų6320%0.19632%0.32CS..  trans-128.5135.6-177.8-79.5-178.3178.8176.50112K91 L92 V117 G118 F121 I125K91-K123 PolarHBondContact O-NZ 3.28Å; L92-K123 HydrophobicContact CD2-CD 4Å; V117-K123 CarbonylContact C-O 3.59Å; V117-K123 HydrophobicContact CG1-CB 3.96Å; V117-K123 PolarHBondContact O-N 3.12Å; G118-K123 VanDerWaalsContact CA-O 3.28Å; G118-K123 WeakPolarHBondContact CA-O 3.13Å; G118-K123 PolarHBondContact N-O 3.2Å; F121-K123 PolarHBondContact O-N 2.92Å; K123-I125 PolarHBondContact O-N 3.43Å
124T88.6Confident90.9Very high83 Ų8369.3 Ų69.351%0.50934%0.343SS..  trans-9893.4179.4-26.60000110R90R90-T124 WeakPolarHBondContact CD-O 3.33Å; R90-T124 WeakPolarHBondContact CG-O 3.31Å
125I90.2Very high90.8Very high9 Ų973.8 Ų73.85%0.04636%0.363CS..  trans-90.6148.9174.859.7163.2000111.3I114 V117 K123 D129I114-I125 HydrophobicContact CB-CG1 4.39Å; I114-I125 HydrophobicContact CG1-CD1 4.1Å; I114-I125 HydrophobicContact CG1-CG1 4.06Å; I114-I125 HydrophobicContact CG2-CG1 4.33Å; V117-I125 HydrophobicContact CB-CD1 4.05Å; V117-I125 HydrophobicContact CB-CG1 4.12Å; V117-I125 HydrophobicContact CG1-CD1 4.08Å; V117-I125 HydrophobicContact CG1-CG1 3.89Å; V117-I125 HydrophobicContact CG1-CG2 3.92Å; V117-I125 HydrophobicContact CG2-CD1 3.93Å; K123-I125 PolarHBondContact O-N 3.43Å; I125-D129 HydrophobicContact CB-CB 4.22Å
126T89.7Confident90.5Very high52 Ų5274.6 Ų74.632%0.31937%0.367SS..  trans-90.5161.917667.60000110.9R90 N128 D129 Y130R90-T126 PolarHBondContact NH1-OG1 2.76Å; T126-N128 PolarHBondContact O-N 3.17Å; T126-N128 VanDerWaalsContact O-N 3.16Å; T126-N128 PolarHBondContact OG1-N 2.81Å; T126-D129 WeakPolarHBondContact CB-OD2 3.43Å; T126-D129 PolarHBondContact N-OD2 2.87Å; T126-D129 WeakPolarHBondContact O-CB 3.35Å; T126-D129 PolarHBondContact O-N 3.27Å; T126-D129 PolarHBondContact OG1-N 2.92Å; T126-D129 PolarHBondContact OG1-OD1 2.89Å; T126-D129 PolarHBondContact OG1-OD2 3Å; T126-Y130 PolarHBondContact O-N 3.06Å
127L90.4Very high90.2Very high70 Ų7071.8 Ų71.837%0.36636%0.357SS..Hα-helixtrans-55.9-32.8172.2-163.175.5000112.5P110 I114 Y130 R131P110-L127 HydrophobicContact CB-CD1 3.69Å; I114-L127 HydrophobicContact CD1-CB 4.45Å; I114-L127 HydrophobicContact CD1-CD1 3.94Å; L127-Y130 PolarHBondContact O-N 3.15Å; L127-R131 WeakPolarHBondContact O-CG 3.46Å; L127-R131 PolarHBondContact O-N 3.34Å
128N89.4Confident89.7Confident91 Ų9174 Ų7449%0.48738%0.375SS..Hα-helixtrans-69.8-36.7176.1-167.167.9000112.2T126 R131 N132T126-N128 PolarHBondContact O-N 3.17Å; T126-N128 VanDerWaalsContact O-N 3.16Å; T126-N128 PolarHBondContact OG1-N 2.81Å; N128-R131 PolarHBondContact O-N 3.44Å; N128-N132 PolarHBondContact ND2-ND2 2.9Å; N128-N132 VanDerWaalsContact O-CG 3.3Å; N128-N132 PolarHBondContact O-N 2.96Å; N128-N132 PolarHBondContact O-ND2 2.87Å
129D89.9Confident89.3Confident41 Ų4179.9 Ų79.922%0.21939%0.392CS..Hα-helixtrans-65.8-42.4174.7-53.3-43.3000110.6R90 I125 T126 R131 N132 L133R90-D129 IonicContact CZ-OD2 3.03Å; R90-D129 IonicContact NH1-OD1 2.81Å; R90-D129 PolarHBondContact NH1-OD1 2.95Å; R90-D129 IonicContact NH1-OD2 2.66Å; R90-D129 PolarHBondContact NH1-OD2 3.08Å; I125-D129 HydrophobicContact CB-CB 4.22Å; T126-D129 WeakPolarHBondContact CB-OD2 3.43Å; T126-D129 PolarHBondContact N-OD2 2.87Å; T126-D129 WeakPolarHBondContact O-CB 3.35Å; T126-D129 PolarHBondContact O-N 3.27Å; T126-D129 PolarHBondContact OG1-N 2.92Å; T126-D129 PolarHBondContact OG1-OD1 2.89Å; T126-D129 PolarHBondContact OG1-OD2 3Å; D129-R131 PolarHBondContact O-N 2.93Å; D129-N132 PolarHBondContact O-N 3.04Å; D129-L133 VanDerWaalsContact O-CB 3.28Å; D129-L133 WeakPolarHBondContact O-CB 3.48Å; D129-L133 PolarHBondContact O-N 2.71Å
130Y90.5Very high88.4Confident10 Ų1076.2 Ų76.24%0.03938%0.381CS..Hα-helixtrans-57.4-46.5172.4167.7-92.6000111.6I104 S108 P110 I113 T126 L127 N132 L133 R134I104-Y130 HydrophobicContact CG1-CE2 4.41Å; S108-Y130 PolarHBondContact O-OH 2.86Å; P110-Y130 HydrophobicContact CB-CD1 3.81Å; P110-Y130 HydrophobicContact CB-CE1 3.65Å; P110-Y130 HydrophobicContact CB-CG 4.34Å; P110-Y130 HydrophobicContact CG-CD1 4.28Å; P110-Y130 HydrophobicContact CG-CE1 3.67Å; I113-Y130 HydrophobicContact CB-CD2 4.06Å; I113-Y130 HydrophobicContact CB-CE2 4.05Å; I113-Y130 HydrophobicContact CG1-CE2 4.01Å; I113-Y130 HydrophobicContact CG2-CD2 3.92Å; I113-Y130 HydrophobicContact CG2-CE2 4.21Å; T126-Y130 PolarHBondContact O-N 3.06Å; L127-Y130 PolarHBondContact O-N 3.15Å; Y130-N132 VanDerWaalsContact C-N 3.33Å; Y130-N132 PolarHBondContact O-N 3.37Å; Y130-L133 WeakPolarHBondContact O-CB 3.44Å; Y130-L133 PolarHBondContact O-N 2.86Å; Y130-L133 VanDerWaalsContact O-N 3.14Å; Y130-R134 WeakPolarHBondContact O-CB 3.4Å; Y130-R134 PolarHBondContact O-N 2.91Å
131R90.8Very high86.8Confident150 Ų15078.2 Ų78.257%0.56638%0.384SS*.Hα-helixtrans-59.4-44.7177.6-73.8171.9-177.4166.8-0.9111.8L127 N128 D129 L133 R134 H135L127-R131 WeakPolarHBondContact O-CG 3.46Å; L127-R131 PolarHBondContact O-N 3.34Å; N128-R131 PolarHBondContact O-N 3.44Å; D129-R131 PolarHBondContact O-N 2.93Å; R131-L133 VanDerWaalsContact C-N 3.32Å; R131-L133 PolarHBondContact O-N 2.81Å; R131-R134 PolarHBondContact O-N 2.9Å; R131-H135 WeakPolarHBondContact O-CB 3.43Å; R131-H135 PolarHBondContact O-N 3.26Å
132N90.7Very high84.9Confident84 Ų8484.1 Ų84.145%0.44941%0.41SS..Hα-helixtrans-63.3-39.6175.7-71.1-32.1000112.1N128 D129 Y130 H135 K136N128-N132 PolarHBondContact ND2-ND2 2.9Å; N128-N132 VanDerWaalsContact O-CG 3.3Å; N128-N132 PolarHBondContact O-N 2.96Å; N128-N132 PolarHBondContact O-ND2 2.87Å; D129-N132 PolarHBondContact O-N 3.04Å; Y130-N132 VanDerWaalsContact C-N 3.33Å; Y130-N132 PolarHBondContact O-N 3.37Å; N132-H135 PolarHBondContact O-N 2.84Å; N132-K136 WeakPolarHBondContact O-CG 2.94Å; N132-K136 PolarHBondContact O-N 2.78Å
133L89.4Confident83.1Confident19 Ų1980.8 Ų80.810%0.09940%0.398CS..Hα-helixtrans-63-50.9177.1-177.767.4000110.5L92 L97 L100 I104 D129 Y130 R131 H135 K136 V137L92-L133 HydrophobicContact CD1-CD2 4.19Å; L97-L133 HydrophobicContact CD2-CD1 3.13Å; L97-L133 HydrophobicContact CD2-CG 4.49Å; L100-L133 HydrophobicContact CD1-CD2 4.06Å; I104-L133 HydrophobicContact CD1-CD2 3.26Å; I104-L133 HydrophobicContact CD1-CG 3.51Å; D129-L133 VanDerWaalsContact O-CB 3.28Å; D129-L133 WeakPolarHBondContact O-CB 3.48Å; D129-L133 PolarHBondContact O-N 2.71Å; Y130-L133 WeakPolarHBondContact O-CB 3.44Å; Y130-L133 PolarHBondContact O-N 2.86Å; Y130-L133 VanDerWaalsContact O-N 3.14Å; R131-L133 VanDerWaalsContact C-N 3.32Å; R131-L133 PolarHBondContact O-N 2.81Å; L133-H135 VanDerWaalsContact C-N 3.29Å; L133-H135 PolarHBondContact O-N 2.89Å; L133-K136 WeakPolarHBondContact O-CB 3.33Å; L133-K136 PolarHBondContact O-N 2.87Å; L133-V137 WeakPolarHBondContact O-CG2 3.47Å; L133-V137 PolarHBondContact O-N 2.85Å
134R89.7Confident81Confident135 Ų13589 Ų8951%0.50943%0.43SS..Hα-helixtrans-56.3-43.7176-172.4-179.8-178.7-160.51.6111.9I104 Y130 R131 K136 V137 A138I104-R134 HydrophobicContact CG2-CB 4.1Å; I104-R134 HydrophobicContact CG2-CG 3.95Å; Y130-R134 WeakPolarHBondContact O-CB 3.4Å; Y130-R134 PolarHBondContact O-N 2.91Å; R131-R134 PolarHBondContact O-N 2.9Å; R134-K136 VanDerWaalsContact C-N 3.34Å; R134-K136 PolarHBondContact O-N 3.22Å; R134-V137 PolarHBondContact O-N 2.82Å; R134-A138 WeakPolarHBondContact O-CB 3.29Å; R134-A138 PolarHBondContact O-N 3.19Å
135H89Confident78.4Confident132 Ų13292.6 Ų92.661%0.61146%0.458SS*.Hα-helixtrans-62.8-39.2176.2-171.3-64.1000112.3R131 N132 L133 K139R131-H135 WeakPolarHBondContact O-CB 3.43Å; R131-H135 PolarHBondContact O-N 3.26Å; N132-H135 PolarHBondContact O-N 2.84Å; L133-H135 VanDerWaalsContact C-N 3.29Å; L133-H135 PolarHBondContact O-N 2.89Å; H135-K139 WeakPolarHBondContact O-CB 3.34Å; H135-K139 PolarHBondContact O-N 3.41Å
136K87.7Confident77.9Confident147 Ų14796.8 Ų96.864%0.63948%0.479SS*.Hα-helixtrans-63.9-46.1175.3-76.4177.9179.6-178.40111.8N132 L133 R134 A138 K139 S140N132-K136 WeakPolarHBondContact O-CG 2.94Å; N132-K136 PolarHBondContact O-N 2.78Å; L133-K136 WeakPolarHBondContact O-CB 3.33Å; L133-K136 PolarHBondContact O-N 2.87Å; R134-K136 VanDerWaalsContact C-N 3.34Å; R134-K136 PolarHBondContact O-N 3.22Å; K136-A138 VanDerWaalsContact C-N 3.33Å; K136-A138 PolarHBondContact O-N 3.42Å; K136-K139 PolarHBondContact O-N 2.88Å; K136-S140 PolarHBondContact O-N 3.17Å; K136-S140 PolarHBondContact O-OG 3.07Å
137V86Confident77.2Confident10 Ų1099.1 Ų99.16%0.06149%0.487CS..Hα-helixtrans-60.9-43.7178.2177.20000111.1I101 I104 L133 R134 K139 S140 K141I101-V137 HydrophobicContact CG1-CG2 3.96Å; I101-V137 HydrophobicContact CG2-CG1 4.29Å; I104-V137 HydrophobicContact CD1-CG2 4.42Å; I104-V137 HydrophobicContact CG2-CB 4.35Å; I104-V137 HydrophobicContact CG2-CG1 4.45Å; I104-V137 HydrophobicContact CG2-CG2 4.37Å; L133-V137 WeakPolarHBondContact O-CG2 3.47Å; L133-V137 PolarHBondContact O-N 2.85Å; R134-V137 PolarHBondContact O-N 2.82Å; V137-K139 PolarHBondContact O-N 2.81Å; V137-S140 WeakPolarHBondContact CA-OG 3.02Å; V137-S140 PolarHBondContact O-N 2.86Å; V137-S140 PolarHBondContact O-OG 3.27Å; V137-K141 PolarHBondContact O-N 2.92Å
138A83.3Confident76.5Confident47 Ų47100.7 Ų100.739%0.38849%0.494SS..Hα-helixtrans-59.8-46.2175.200000111.3R134 K136 S140 K141 F142R134-A138 WeakPolarHBondContact O-CB 3.29Å; R134-A138 PolarHBondContact O-N 3.19Å; K136-A138 VanDerWaalsContact C-N 3.33Å; K136-A138 PolarHBondContact O-N 3.42Å; A138-S140 PolarHBondContact O-N 3.3Å; A138-K141 PolarHBondContact O-N 3.15Å; A138-F142 VanDerWaalsContact O-CD2 3.27Å; A138-F142 WeakPolarHBondContact O-CD2 3.17Å
139K83Confident75.7Confident155 Ų155101.3 Ų101.367%0.67449%0.494SS*.Hα-helixtrans-64.2-37.6-179.5-164.4175.3-176.9178.40113.1H135 K136 V137 K141 F142H135-K139 WeakPolarHBondContact O-CB 3.34Å; H135-K139 PolarHBondContact O-N 3.41Å; K136-K139 PolarHBondContact O-N 2.88Å; V137-K139 PolarHBondContact O-N 2.81Å; K139-K141 PolarHBondContact O-N 3.21Å; K139-F142 PolarHBondContact O-N 2.83Å
140S74.5Confident74.9Confident60 Ų60105.1 Ų105.142%0.4251%0.511SS..Hα-helixtrans-68.3-21.1176.746.20000114K136 V137 A138 S143K136-S140 PolarHBondContact O-N 3.17Å; K136-S140 PolarHBondContact O-OG 3.07Å; V137-S140 WeakPolarHBondContact CA-OG 3.02Å; V137-S140 PolarHBondContact O-N 2.86Å; V137-S140 PolarHBondContact O-OG 3.27Å; A138-S140 PolarHBondContact O-N 3.3Å; S140-S143 PolarHBondContact O-OG 3.07Å
141K59.7Low73.8Confident111 Ų111111.4 Ų111.448%0.48354%0.543SS..Hα-helixtrans-74-28.9173.8-73.2-170.7176.3-174.30113T105 V137 A138 K139T105-K141 VanDerWaalsContact OG1-CE 3.3Å; T105-K141 WeakPolarHBondContact OG1-CE 3.32Å; T105-K141 PolarHBondContact OG1-NZ 3.45Å; V137-K141 PolarHBondContact O-N 2.92Å; A138-K141 PolarHBondContact O-N 3.15Å; K139-K141 PolarHBondContact O-N 3.21Å
142F52Low72.6Confident164 Ų164108.6 Ų108.672%0.71954%0.541SS*.G310 helixtrans-88.3-1.8-179-73.4-77.6000114.2A138 K139 Y144A138-F142 VanDerWaalsContact O-CD2 3.27Å; A138-F142 WeakPolarHBondContact O-CD2 3.17Å; K139-F142 PolarHBondContact O-N 2.83Å; F142-Y144 VanDerWaalsContact C-N 3.34Å
143S52.8Low71.2Confident81 Ų81110.5 Ų110.557%0.56655%0.548SS*.G310 helixtrans-880.1176.9540000114.1S140S140-S143 PolarHBondContact O-OG 3.07Å
144Y42.7Very low69.7Low219 Ų219118.2 Ų118.286%0.85959%0.586SS**G310 helixtrans-129.634.3177.3-73.1-81.5000111.6F142F142-Y144 VanDerWaalsContact C-N 3.34Å
145S35.8Very low67.9Low157 Ų157116.6 Ų116.6100%1.09859%0.593SS**  trans-116.40174.1-50.70000109.9

Retrieved 145 of 145 residues in 54.1 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).