A0A2J8UHI5_PONAB Loading...

Prostaglandin E synthase 3

Cytosolic prostaglandin synthase that catalyzes the oxidoreduction of prostaglandin endoperoxide H2 (PGH2) to prostaglandin E2 (PGE2). Molecular chaperone that localizes to genomic response elements in a hormone-dependent manner and disrupts receptor-mediated transcriptional activation, by promoting disassembly of transcriptional regulatory complexes. Facilitates HIF alpha proteins hydroxylation via interaction with EGLN1/PHD2, leading to recruit EGLN1/PHD2 to the HSP90 pathway.

AlphaFold DB , UniProt , Accession A0A2J8UHI5, Species PONAB (Pongo abelii, Sumatran orangutan), Gene PTGES3, Length 164 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M46Very low81.6Confident238 Ų23896.6 Ų96.6100%1.17251%0.505SS*.  0112.30-71.9166172.800106.4L3M1-L3 PolarHBondContact O-N 2.95Å
2S50.2Low83.1Confident125 Ų12590.7 Ų90.787%0.87447%0.471SS*.  trans-67120.7173.3-70.10000107.4E4S2-E4 PolarHBondContact O-N 3.35Å
3L59.5Low84.2Confident107 Ų10784.9 Ų84.956%0.5644%0.44SS*.  trans-61.4112.9164.9-85.499.6000106.9M1 K5 K52M1-L3 PolarHBondContact O-N 2.95Å; L3-K5 PolarHBondContact O-N 2.76Å; L3-K52 HydrophobicContact CB-CD 4.11Å; L3-K52 HydrophobicContact CD2-CD 4.45Å
4E72.6Confident85.1Confident169 Ų16979.4 Ų79.479%0.7941%0.411SS*.  trans-57.5127.7174.2-125.2170.317100108.5S2S2-E4 PolarHBondContact O-N 3.35Å
5K86.5Confident85.7Confident135 Ų13575.8 Ų75.859%0.58739%0.39SS*.  trans-94.1135.6174.3-63.4-178.3179.9-176.70107.6L3 K52 L54L3-K5 PolarHBondContact O-N 2.76Å; K5-K52 HydrophobicContact CG-CB 4.17Å; K5-L54 HydrophobicContact CD-CB 4.36Å; K5-L54 HydrophobicContact CD-CD2 4.02Å
6Q92.6Very high86.1Confident95 Ų9576.3 Ų76.344%0.44439%0.385SS..BIsolated β-bridgetrans-127.6147.8174.896.6-169.5-46.600110.7F51 K52 H53 L54Q6-F51 HydrophobicContact CB-CE1 3.87Å; Q6-F51 HydrophobicContact CB-CZ 4.02Å; Q6-F51 VanDerWaalsContact CD-CE1 3.41Å; Q6-F51 VanDerWaalsContact CD-CZ 3.43Å; Q6-F51 HydrophobicContact CG-CD1 4.33Å; Q6-F51 HydrophobicContact CG-CE1 3.36Å; Q6-F51 HydrophobicContact CG-CZ 3.79Å; Q6-K52 PolarHBondContact N-O 3.42Å; Q6-H53 VanDerWaalsContact O-CA 3.25Å; Q6-H53 WeakPolarHBondContact O-CA 3.47Å; Q6-H53 PolarHBondContact O-ND1 3.01Å; Q6-L54 PolarHBondContact O-N 2.78Å
7P97.3Very high86.7Confident50 Ų5073.2 Ų73.233%0.32537%0.37SS..PPolyproline II helixtrans-66.4138.3173.827.1-32000110.6L54 N55 W102P7-L54 VanDerWaalsContact CA-O 3.32Å; P7-L54 WeakPolarHBondContact CA-O 3.41Å; P7-N55 WeakPolarHBondContact CB-ND2 3.46Å; P7-W102 HydrophobicContact CB-CB 4.12Å; P7-W102 VanDerWaalsContact CB-CD1 3.41Å; P7-W102 HydrophobicContact CB-CD2 3.88Å; P7-W102 HydrophobicContact CB-CG 3.56Å; P7-W102 HydrophobicContact CG-CB 4.12Å; P7-W102 HydrophobicContact CG-CG 3.75Å
8A97.8Very high87.2Confident1 Ų169.9 Ų69.91%0.00835%0.353CS..PPolyproline II helixtrans-66.1147.4164.500000109.6F23 V25 F42 H53 N55A8-F23 HydrophobicContact CB-CB 4.49Å; A8-F23 HydrophobicContact CB-CD1 4.42Å; A8-V25 HydrophobicContact CB-CG2 3.43Å; A8-V25 VanDerWaalsContact CB-CG2 3.43Å; A8-F42 HydrophobicContact CB-CE1 4.1Å; A8-H53 HydrophobicContact CB-CB 4.21Å; A8-N55 PolarHBondContact N-ND2 3.14Å; A8-N55 PolarHBondContact N-OD1 2.85Å; A8-N55 PolarHBondContact O-ND2 3.39Å
9S98.3Very high87.8Confident65 Ų6566.2 Ų66.246%0.45533%0.334SS..PPolyproline II helixtrans-64.9143.4166.654.10000109.3C24 W102S9-C24 PolarHBondContact O-N 2.86Å; S9-W102 CarbonylContact C-O 3.57Å; S9-W102 WeakPolarHBondContact CA-O 3.35Å
10A98.7Very high88.3Confident1 Ų163 Ų631%0.00832%0.318CS..EExtended strand (participates in β ladder)trans-140.9148.9-178.400000112.2I21 E22 F23 W102 L103 S104A10-I21 HydrophobicContact CB-CG2 4.3Å; A10-E22 CarbonylContact C-O 3.46Å; A10-E22 WeakPolarHBondContact CA-O 3.34Å; A10-E22 WeakPolarHBondContact CB-O 3.32Å; A10-F23 HydrophobicContact CB-CD1 3.83Å; A10-F23 HydrophobicContact CB-CE1 4.07Å; A10-W102 HydrophobicContact CB-CE3 3.96Å; A10-W102 HydrophobicContact CB-CZ3 3.91Å; A10-W102 PolarHBondContact N-O 3.07Å; A10-L103 HydrophobicContact CB-CD1 3.94Å; A10-L103 WeakPolarHBondContact O-CA 3.29Å; A10-S104 PolarHBondContact O-N 2.85Å; A10-S104 PolarHBondContact O-OG 2.93Å
11K98.6Very high88.8Confident77 Ų7760 Ų6034%0.33530%0.303SS..EExtended strand (participates in β ladder)trans-120.4148.8170.5-54.7-178.5-175.5169.20109.8I21 E22 S104 D106K11-I21 CarbonylContact O-C 3.58Å; K11-I21 WeakPolarHBondContact O-CA 3.39Å; K11-E22 PolarHBondContact N-O 3.4Å; K11-E22 PolarHBondContact O-N 3.48Å; K11-S104 CarbonylContact C-O 3.47Å; K11-S104 VanDerWaalsContact CA-O 3.23Å; K11-S104 WeakPolarHBondContact CA-O 3.16Å; K11-D106 HydrophobicContact CB-CB 3.85Å
12W98.6Very high91.3Very high25 Ų2551.2 Ų51.210%0.09526%0.259CS..EExtended strand (participates in β ladder)trans-141.4154.1178.278.7-77.2000112.2V19 F20 I21 W90 R92 L93 L103 S104 V105 D106W12-V19 HydrophobicContact CE3-CG1 4.13Å; W12-F20 WeakPolarHBondContact CA-O 3.23Å; W12-F20 VanDerWaalsContact CB-O 3.26Å; W12-F20 WeakPolarHBondContact CB-O 3.31Å; W12-I21 HydrophobicContact CB-CG1 4.1Å; W12-W90 WeakPolarHBondContact CH2-O 3.47Å; W12-W90 HydrophobicContact CZ3-CB 4.25Å; W12-R92 VanDerWaalsContact CH2-C 3.49Å; W12-L93 HydrophobicContact CB-CD2 4.05Å; W12-L93 HydrophobicContact CD2-CB 3.71Å; W12-L93 HydrophobicContact CD2-CD1 4.3Å; W12-L93 HydrophobicContact CD2-CD2 4.38Å; W12-L93 HydrophobicContact CD2-CG 4.36Å; W12-L93 HydrophobicContact CE3-CB 4.03Å; W12-L93 HydrophobicContact CE3-CD1 4.02Å; W12-L93 HydrophobicContact CG-CB 4.09Å; W12-L93 HydrophobicContact CG-CD2 3.96Å; W12-L93 HydrophobicContact CG-CG 4.45Å; W12-L93 HydrophobicContact CH2-CB 4.46Å; W12-L93 HydrophobicContact CZ2-CB 4.18Å; W12-L93 HydrophobicContact CZ3-CB 4.38Å; W12-L103 HydrophobicContact CB-CD1 4.42Å; W12-L103 HydrophobicContact CG-CD1 4.36Å; W12-S104 PolarHBondContact N-O 2.75Å; W12-V105 HydrophobicContact CZ2-CG2 4.42Å; W12-V105 WeakPolarHBondContact O-CA 3.28Å; W12-D106 PolarHBondContact O-N 2.52Å
13Y97.9Very high93.6Very high16 Ų1645.2 Ų45.26%0.06322%0.217CC..EExtended strand (participates in β ladder)trans-153.7169.1171.863.1-85.4000108.5R15 F20 D106 N109Y13-R15 VanDerWaalsContact CD2-NH1 3.33Å; Y13-F20 HydrophobicContact CD1-CB 3.87Å; Y13-F20 HydrophobicContact CD2-CB 4.14Å; Y13-F20 AromaticContact CD2-CD2 3.84Å; Y13-F20 HydrophobicContact CD2-CD2 3.84Å; Y13-F20 HydrophobicContact CD2-CG 4.32Å; Y13-F20 HydrophobicContact CE1-CB 3.47Å; Y13-F20 VanDerWaalsContact CE1-CB 3.47Å; Y13-F20 HydrophobicContact CE1-CG 4.08Å; Y13-F20 HydrophobicContact CE2-CB 3.77Å; Y13-F20 AromaticContact CE2-CD2 3.25Å; Y13-F20 HydrophobicContact CE2-CD2 3.25Å; Y13-F20 AromaticContact CE2-CE2 3.96Å; Y13-F20 HydrophobicContact CE2-CE2 3.96Å; Y13-F20 AromaticContact CE2-CG 3.61Å; Y13-F20 HydrophobicContact CE2-CG 3.61Å; Y13-F20 HydrophobicContact CG-CB 4.21Å; Y13-F20 VanDerWaalsContact CZ-CB 3.41Å; Y13-F20 AromaticContact CZ-CD2 3.66Å; Y13-F20 AromaticContact CZ-CG 3.47Å; Y13-F20 VanDerWaalsContact CZ-CG 3.47Å; Y13-F20 PolarHBondContact N-O 3.07Å; Y13-F20 VanDerWaalsContact N-O 3.1Å; Y13-F20 PolarHBondContact O-N 2.82Å; Y13-D106 HydrophobicContact CD1-CB 3.79Å; Y13-D106 HydrophobicContact CG-CB 4.49Å; Y13-N109 HydrophobicContact CD1-CB 3.54Å; Y13-N109 HydrophobicContact CD2-CB 3.97Å; Y13-N109 HydrophobicContact CE1-CB 3.44Å; Y13-N109 VanDerWaalsContact CE1-CB 3.44Å; Y13-N109 HydrophobicContact CE2-CB 3.89Å; Y13-N109 HydrophobicContact CG-CB 3.79Å
14D96.3Very high95.5Very high8 Ų842.4 Ų42.44%0.04321%0.206CC..EExtended strand (participates in β ladder)trans-129.9168.1174.679.5-38.8000112.8Y18 V19 K83 W113D14-Y18 WeakPolarHBondContact CA-O 3.47Å; D14-V19 HydrophobicContact CB-CG2 4.03Å; D14-K83 IonicContact OD2-NZ 2.73Å; D14-K83 PolarHBondContact OD2-NZ 2.82Å; D14-W113 PolarHBondContact OD1-NE1 2.82Å; D14-W113 PolarHBondContact OD2-NE1 3.29Å
15R94.1Very high96.6Very high25 Ų2534.6 Ų34.69%0.09417%0.17CC..  trans-135.9175.6171.7-69.2-64.6-173.1-84.5-5.4107.9Y13 D17 Y18 F20 K83 N109 W113 F124Y13-R15 VanDerWaalsContact CD2-NH1 3.33Å; R15-D17 VanDerWaalsContact C-N 3.26Å; R15-D17 PolarHBondContact O-N 2.87Å; R15-D17 VanDerWaalsContact O-N 3.1Å; R15-Y18 PolarHBondContact N-O 3.4Å; R15-Y18 PolarHBondContact O-N 2.83Å; R15-Y18 VanDerWaalsContact O-O 3.09Å; R15-F20 HydrophobicContact CB-CE2 4.45Å; R15-F20 HydrophobicContact CG-CE2 4.08Å; R15-K83 VanDerWaalsContact O-CE 3.28Å; R15-K83 WeakPolarHBondContact O-CE 3.4Å; R15-K83 PolarHBondContact O-NZ 3.44Å; R15-N109 PolarHBondContact NH1-O 2.89Å; R15-N109 PolarHBondContact NH2-O 2.69Å; R15-W113 VanDerWaalsContact C-CE2 3.47Å; R15-F124 HydrophobicContact CB-CD1 4.49Å; R15-F124 HydrophobicContact CB-CE1 3.96Å; R15-F124 HydrophobicContact CB-CE2 4.17Å; R15-F124 HydrophobicContact CB-CZ 3.77Å; R15-F124 HydrophobicContact CG-CD2 4.01Å; R15-F124 HydrophobicContact CG-CE1 4.28Å; R15-F124 HydrophobicContact CG-CE2 3.61Å; R15-F124 HydrophobicContact CG-CZ 3.75Å
16R93.1Very high97.1Very high83 Ų8334.9 Ų34.931%0.31317%0.173SC..SBendtrans-43-51-178.9-174.9172.8-74.1-154.9-2.6114K83 G87 W113 M121R16-K83 WeakPolarHBondContact O-CD 3.44Å; R16-G87 WeakPolarHBondContact O-CA 3.44Å; R16-G87 PolarHBondContact O-N 2.87Å; R16-W113 VanDerWaalsContact CA-CE3 3.42Å; R16-W113 VanDerWaalsContact CA-CZ3 3.47Å; R16-W113 HydrophobicContact CB-CD2 4.26Å; R16-W113 HydrophobicContact CB-CE3 3.64Å; R16-W113 HydrophobicContact CB-CZ3 3.85Å; R16-W113 HydrophobicContact CG-CE3 4.15Å; R16-W113 HydrophobicContact CG-CZ3 3.93Å; R16-W113 VanDerWaalsContact N-CD2 3.35Å; R16-M121 VanDerWaalsContact NH1-CE 3.32Å; R16-M121 PolarHBondContact NH1-SD 2.97Å
17D95Very high97.1Very high24 Ų2434.8 Ų34.813%0.12818%0.175CC..SBendtrans-112.4-7.2-172.3-67-28.1000115R15 K83 S86R15-D17 VanDerWaalsContact C-N 3.26Å; R15-D17 PolarHBondContact O-N 2.87Å; R15-D17 VanDerWaalsContact O-N 3.1Å; D17-K83 WeakPolarHBondContact O-CB 3.19Å; D17-K83 PolarHBondContact O-N 2.78Å; D17-S86 WeakPolarHBondContact OD1-CA 3.42Å; D17-S86 WeakPolarHBondContact OD1-CB 3.31Å; D17-S86 PolarHBondContact OD1-OG 3.16Å
18Y96.6Very high97Very high14 Ų1432.5 Ų32.56%0.05516%0.161CC..EExtended strand (participates in β ladder)trans-136.1148.6-172.4-66.8-88.5000112.3D14 R15 D67 C80 L81 R82 F124D14-Y18 WeakPolarHBondContact CA-O 3.47Å; R15-Y18 PolarHBondContact N-O 3.4Å; R15-Y18 PolarHBondContact O-N 2.83Å; R15-Y18 VanDerWaalsContact O-O 3.09Å; Y18-D67 PolarHBondContact OH-OD2 2.93Å; Y18-C80 WeakPolarHBondContact CD1-SG 3.04Å; Y18-L81 CarbonylContact C-O 3.58Å; Y18-L81 VanDerWaalsContact CA-O 3.26Å; Y18-L81 WeakPolarHBondContact CA-O 3.08Å; Y18-R82 HydrophobicContact CD1-CB 4.21Å; Y18-R82 HydrophobicContact CE1-CB 3.86Å; Y18-R82 VanDerWaalsContact CE1-CD 3.43Å; Y18-R82 HydrophobicContact CE1-CG 4.27Å; Y18-R82 VanDerWaalsContact CZ-CD 3.47Å; Y18-R82 PolarHBondContact OH-NH1 2.8Å; Y18-R82 VanDerWaalsContact OH-NH1 3.09Å; Y18-F124 AromaticContact CD2-CE1 3.77Å; Y18-F124 HydrophobicContact CD2-CE1 3.77Å; Y18-F124 HydrophobicContact CD2-CZ 4.04Å; Y18-F124 HydrophobicContact CE2-CE1 4.44Å; Y18-F124 HydrophobicContact CG-CZ 4.45Å
19V98.1Very high96.9Very high0 Ų037.7 Ų37.70%018%0.183CC..EExtended strand (participates in β ladder)trans-111.9135.2166.2179.80000107.9W12 D14 I21 L81 K83 W90 L93W12-V19 HydrophobicContact CE3-CG1 4.13Å; D14-V19 HydrophobicContact CB-CG2 4.03Å; V19-I21 HydrophobicContact CG1-CG1 4.48Å; V19-L81 HydrophobicContact CB-CB 4.23Å; V19-L81 PolarHBondContact N-O 2.84Å; V19-L81 WeakPolarHBondContact O-CB 3.41Å; V19-L81 WeakPolarHBondContact O-CD1 3.47Å; V19-L81 PolarHBondContact O-N 2.64Å; V19-K83 HydrophobicContact CG2-CD 4.34Å; V19-K83 VanDerWaalsContact CG2-CE 3.46Å; V19-K83 HydrophobicContact CG2-CG 3.96Å; V19-W90 HydrophobicContact CG2-CD2 3.74Å; V19-W90 HydrophobicContact CG2-CE3 4.02Å; V19-W90 HydrophobicContact CG2-CG 4.11Å; V19-W90 HydrophobicContact CG2-CH2 4.38Å; V19-W90 HydrophobicContact CG2-CZ2 4.16Å; V19-W90 HydrophobicContact CG2-CZ3 4.34Å; V19-L93 HydrophobicContact CG1-CD1 3.58Å
20F98.4Very high96.9Very high2 Ų240.5 Ų40.51%0.00919%0.193CC..EExtended strand (participates in β ladder)trans-111.9136.4179.2-66.3-89000110.2W12 Y13 R15 L78 C79 C80 F124W12-F20 WeakPolarHBondContact CA-O 3.23Å; W12-F20 VanDerWaalsContact CB-O 3.26Å; W12-F20 WeakPolarHBondContact CB-O 3.31Å; Y13-F20 HydrophobicContact CD1-CB 3.87Å; Y13-F20 HydrophobicContact CD2-CB 4.14Å; Y13-F20 AromaticContact CD2-CD2 3.84Å; Y13-F20 HydrophobicContact CD2-CD2 3.84Å; Y13-F20 HydrophobicContact CD2-CG 4.32Å; Y13-F20 HydrophobicContact CE1-CB 3.47Å; Y13-F20 VanDerWaalsContact CE1-CB 3.47Å; Y13-F20 HydrophobicContact CE1-CG 4.08Å; Y13-F20 HydrophobicContact CE2-CB 3.77Å; Y13-F20 AromaticContact CE2-CD2 3.25Å; Y13-F20 HydrophobicContact CE2-CD2 3.25Å; Y13-F20 AromaticContact CE2-CE2 3.96Å; Y13-F20 HydrophobicContact CE2-CE2 3.96Å; Y13-F20 AromaticContact CE2-CG 3.61Å; Y13-F20 HydrophobicContact CE2-CG 3.61Å; Y13-F20 HydrophobicContact CG-CB 4.21Å; Y13-F20 VanDerWaalsContact CZ-CB 3.41Å; Y13-F20 AromaticContact CZ-CD2 3.66Å; Y13-F20 AromaticContact CZ-CG 3.47Å; Y13-F20 VanDerWaalsContact CZ-CG 3.47Å; Y13-F20 PolarHBondContact N-O 3.07Å; Y13-F20 VanDerWaalsContact N-O 3.1Å; Y13-F20 PolarHBondContact O-N 2.82Å; R15-F20 HydrophobicContact CB-CE2 4.45Å; R15-F20 HydrophobicContact CG-CE2 4.08Å; F20-L78 HydrophobicContact CB-CD1 4.32Å; F20-L78 HydrophobicContact CD1-CD1 4.23Å; F20-C79 WeakPolarHBondContact CA-O 3.27Å; F20-C80 HydrophobicContact CD1-CB 4.11Å; F20-C80 HydrophobicContact CE1-CB 3.84Å; F20-C80 WeakPolarHBondContact CE1-SG 3.28Å; F20-F124 AromaticContact CE2-CE2 3.54Å; F20-F124 HydrophobicContact CE2-CE2 3.54Å; F20-F124 AromaticContact CE2-CZ 3.44Å; F20-F124 HydrophobicContact CE2-CZ 3.44Å; F20-F124 VanDerWaalsContact CE2-CZ 3.44Å; F20-F124 AromaticContact CZ-CE2 3.47Å; F20-F124 HydrophobicContact CZ-CE2 3.47Å; F20-F124 VanDerWaalsContact CZ-CE2 3.47Å; F20-F124 AromaticContact CZ-CZ 3.4Å; F20-F124 HydrophobicContact CZ-CZ 3.4Å; F20-F124 VanDerWaalsContact CZ-CZ 3.4Å
21I98.7Very high96.8Very high0 Ų042.2 Ų42.20%020%0.203CC..EExtended strand (participates in β ladder)trans-134.1119.6175.4-53.8163.6000107.8A10 K11 W12 V19 F23 L40 I57 C79 L81 L93A10-I21 HydrophobicContact CB-CG2 4.3Å; K11-I21 CarbonylContact O-C 3.58Å; K11-I21 WeakPolarHBondContact O-CA 3.39Å; W12-I21 HydrophobicContact CB-CG1 4.1Å; V19-I21 HydrophobicContact CG1-CG1 4.48Å; I21-F23 HydrophobicContact CG2-CD2 4.45Å; I21-F23 HydrophobicContact CG2-CE1 4.27Å; I21-F23 HydrophobicContact CG2-CE2 3.92Å; I21-F23 HydrophobicContact CG2-CZ 3.82Å; I21-L40 HydrophobicContact CD1-CD2 3.4Å; I21-I57 HydrophobicContact CD1-CD1 4.32Å; I21-C79 HydrophobicContact CB-CB 4.39Å; I21-C79 PolarHBondContact N-O 3.36Å; I21-C79 PolarHBondContact O-N 3.09Å; I21-L81 HydrophobicContact CD1-CD1 3.84Å; I21-L81 HydrophobicContact CD1-CD2 3.82Å; I21-L81 HydrophobicContact CG1-CD1 4.19Å; I21-L93 HydrophobicContact CD1-CD1 3.93Å; I21-L93 HydrophobicContact CD1-CD2 3.76Å; I21-L93 HydrophobicContact CD1-CG 4.41Å; I21-L93 HydrophobicContact CG1-CD1 4.16Å; I21-L93 HydrophobicContact CG1-CD2 3.91Å
22E98.8Very high96.8Very high53 Ų5343 Ų4325%0.24821%0.211CC..EExtended strand (participates in β ladder)trans-102.9119.2174.7-176.5177.3-131.500109.7A10 K11 S76 I77 L78A10-E22 CarbonylContact C-O 3.46Å; A10-E22 WeakPolarHBondContact CA-O 3.34Å; A10-E22 WeakPolarHBondContact CB-O 3.32Å; K11-E22 PolarHBondContact N-O 3.4Å; K11-E22 PolarHBondContact O-N 3.48Å; E22-S76 VanDerWaalsContact OE1-CB 3.31Å; E22-S76 WeakPolarHBondContact OE1-CB 3.45Å; E22-S76 PolarHBondContact OE1-OG 2.82Å; E22-I77 CarbonylContact C-O 3.57Å; E22-I77 WeakPolarHBondContact CA-O 3.32Å; E22-L78 HydrophobicContact CB-CD1 4.18Å
23F98.6Very high96.8Very high0 Ų042.7 Ų42.70%021%0.212CC..EExtended strand (participates in β ladder)trans-91.3118.6169.5-61.9-79.7000109.6A8 A10 I21 V25 L40 F42 N55 S76 I77 W102A8-F23 HydrophobicContact CB-CB 4.49Å; A8-F23 HydrophobicContact CB-CD1 4.42Å; A10-F23 HydrophobicContact CB-CD1 3.83Å; A10-F23 HydrophobicContact CB-CE1 4.07Å; I21-F23 HydrophobicContact CG2-CD2 4.45Å; I21-F23 HydrophobicContact CG2-CE1 4.27Å; I21-F23 HydrophobicContact CG2-CE2 3.92Å; I21-F23 HydrophobicContact CG2-CZ 3.82Å; F23-V25 PolarHBondContact O-N 2.85Å; F23-V25 VanDerWaalsContact O-N 3.07Å; F23-L40 HydrophobicContact CE2-CD2 4.2Å; F23-L40 HydrophobicContact CZ-CD2 4.07Å; F23-F42 HydrophobicContact CB-CD1 4.18Å; F23-F42 HydrophobicContact CB-CE1 3.76Å; F23-F42 HydrophobicContact CB-CE2 4.14Å; F23-F42 HydrophobicContact CB-CZ 3.73Å; F23-F42 HydrophobicContact CD1-CB 4.42Å; F23-F42 AromaticContact CD1-CD1 3.6Å; F23-F42 HydrophobicContact CD1-CD1 3.6Å; F23-F42 AromaticContact CD1-CE1 3.98Å; F23-F42 HydrophobicContact CD1-CE1 3.98Å; F23-F42 AromaticContact CD1-CG 3.99Å; F23-F42 HydrophobicContact CD1-CG 3.99Å; F23-F42 HydrophobicContact CD2-CB 4.07Å; F23-F42 HydrophobicContact CD2-CD1 4Å; F23-F42 AromaticContact CD2-CD2 3.6Å; F23-F42 HydrophobicContact CD2-CD2 3.6Å; F23-F42 HydrophobicContact CD2-CE1 4.35Å; F23-F42 HydrophobicContact CD2-CE2 4Å; F23-F42 AromaticContact CD2-CG 3.61Å; F23-F42 HydrophobicContact CD2-CG 3.61Å; F23-F42 HydrophobicContact CD2-CZ 4.34Å; F23-F42 HydrophobicContact CE1-CB 3.96Å; F23-F42 AromaticContact CE1-CD1 3.92Å; F23-F42 HydrophobicContact CE1-CD1 3.92Å; F23-F42 HydrophobicContact CE1-CG 4.04Å; F23-F42 HydrophobicContact CE2-CB 3.56Å; F23-F42 HydrophobicContact CE2-CD1 4.28Å; F23-F42 AromaticContact CE2-CD2 3.92Å; F23-F42 HydrophobicContact CE2-CD2 3.92Å; F23-F42 AromaticContact CE2-CG 3.66Å; F23-F42 HydrophobicContact CE2-CG 3.66Å; F23-F42 HydrophobicContact CG-CB 4.47Å; F23-F42 AromaticContact CG-CD1 3.65Å; F23-F42 HydrophobicContact CG-CD1 3.65Å; F23-F42 HydrophobicContact CG-CD2 4.02Å; F23-F42 AromaticContact CG-CE1 3.77Å; F23-F42 HydrophobicContact CG-CE1 3.77Å; F23-F42 HydrophobicContact CG-CE2 4.15Å; F23-F42 AromaticContact CG-CG 3.78Å; F23-F42 HydrophobicContact CG-CG 3.78Å; F23-F42 HydrophobicContact CG-CZ 4.02Å; F23-F42 HydrophobicContact CZ-CB 3.49Å; F23-F42 VanDerWaalsContact CZ-CB 3.49Å; F23-F42 HydrophobicContact CZ-CD1 4.25Å; F23-F42 AromaticContact CZ-CG 3.88Å; F23-F42 HydrophobicContact CZ-CG 3.88Å; F23-N55 HydrophobicContact CD1-CB 4.34Å; F23-N55 HydrophobicContact CE1-CB 3.61Å; F23-N55 HydrophobicContact CZ-CB 4.32Å; F23-S76 WeakPolarHBondContact O-CA 3.4Å; F23-S76 WeakPolarHBondContact O-CB 3.13Å; F23-I77 HydrophobicContact CB-CB 4.44Å; F23-I77 PolarHBondContact N-O 2.89Å; F23-I77 PolarHBondContact O-N 3.14Å; F23-W102 HydrophobicContact CE1-CZ3 4.32Å
24C97.9Very high96.8Very high48 Ų4845.4 Ų45.432%0.32423%0.228SC..  trans-85.678.5-175.3-56.80000110.6S9S9-C24 PolarHBondContact O-N 2.86Å
25V97.3Very high96.9Very high5 Ų546.5 Ų46.53%0.0323%0.232CC..  trans-124.8109174.9-171.90000109.3A8 F23 F42 R75 I77A8-V25 HydrophobicContact CB-CG2 3.43Å; A8-V25 VanDerWaalsContact CB-CG2 3.43Å; F23-V25 PolarHBondContact O-N 2.85Å; F23-V25 VanDerWaalsContact O-N 3.07Å; V25-F42 HydrophobicContact CG2-CE1 4.31Å; V25-F42 HydrophobicContact CG2-CZ 4.31Å; V25-R75 CarbonylContact C-O 3.57Å; V25-I77 HydrophobicContact CB-CD1 3.96Å; V25-I77 HydrophobicContact CG2-CD1 4.48Å
26E95.6Very high97.2Very high140 Ų14049.1 Ų49.165%0.65425%0.245SC*.THydrogen-bonded Turntrans-72.9147.8175-63.7-178.4170.100111.2S28 D74E26-S28 PolarHBondContact O-N 2.89Å; E26-D74 CarbonylContact C-O 3.48Å; E26-D74 VanDerWaalsContact CA-O 3.28Å; E26-D74 WeakPolarHBondContact CA-O 3.33Å
27D94Very high97.4Very high93 Ų9352 Ų5250%0.49726%0.26SS..THydrogen-bonded Turntrans49.536.2179-62.9-39.3000113.5D74D27-D74 PolarHBondContact N-O 3.19Å
28S95.7Very high97.5Very high3 Ų354.2 Ų54.22%0.02128%0.278CS..  trans-65137.7-174.559.30000112.7E26 L45 R72 I77E26-S28 PolarHBondContact O-N 2.89Å; S28-L45 CarbonylContact C-O 3.56Å; S28-L45 VanDerWaalsContact CA-O 3.31Å; S28-L45 WeakPolarHBondContact CA-O 3.22Å; S28-R72 PolarHBondContact O-NH1 2.87Å; S28-R72 WeakPolarHBondContact OG-CG 3.47Å; S28-I77 WeakPolarHBondContact OG-CD1 3.24Å
29K95.7Very high97.6Very high110 Ų11055.9 Ų55.948%0.47829%0.285SS..EExtended strand (participates in β ladder)trans-127.2162177.1-62.9173.8-171.5167.40110.1V31 C44 L45K29-V31 PolarHBondContact O-N 3.28Å; K29-V31 VanDerWaalsContact O-N 3.16Å; K29-C44 WeakPolarHBondContact O-CB 3.47Å; K29-L45 HydrophobicContact CB-CB 4.36Å; K29-L45 PolarHBondContact N-O 3.28Å; K29-L45 PolarHBondContact O-N 2.93Å
30D96.4Very high97.7Very high124 Ų12456 Ų5666%0.66329%0.286SS*.EExtended strand (participates in β ladder)trans49.341.6-179.8-59-19.7000112.6N32 L45D30-N32 PolarHBondContact O-N 2.84Å; D30-L45 HydrophobicContact CB-CD1 4.35Å; D30-L45 HydrophobicContact CB-CG 4.28Å; D30-L45 WeakPolarHBondContact OD2-CD1 3.23Å
31V97.9Very high97.7Very high36 Ų3657 Ų5722%0.21829%0.292CS..EExtended strand (participates in β ladder)trans-64.7124.1-1801760000109K29 V33 F42 C44 R72 I77K29-V31 PolarHBondContact O-N 3.28Å; K29-V31 VanDerWaalsContact O-N 3.16Å; V31-V33 HydrophobicContact CG1-CG2 4.09Å; V31-F42 HydrophobicContact CG1-CE2 4.23Å; V31-C44 HydrophobicContact CG2-CB 3.96Å; V31-R72 HydrophobicContact CG2-CG 4.04Å; V31-I77 HydrophobicContact CG1-CG1 4.18Å; V31-I77 HydrophobicContact CG1-CG2 4.12Å; V31-I77 HydrophobicContact CG2-CG1 4.11Å
32N98.4Very high97.7Very high93 Ų9357 Ų5750%0.49729%0.292SS..EExtended strand (participates in β ladder)trans-131.1122.7175.8-175.8-39.3000109D30 S43D30-N32 PolarHBondContact O-N 2.84Å; N32-S43 PolarHBondContact N-O 3.25Å; N32-S43 PolarHBondContact O-N 3.49Å
33V98.5Very high97.7Very high20 Ų2056.2 Ų56.212%0.12129%0.292CS..EExtended strand (participates in β ladder)trans-123.4119.5176.9-168.20000108.4V31 F35 L40 T41 F42 H70V31-V33 HydrophobicContact CG1-CG2 4.09Å; V33-F35 HydrophobicContact CB-CE2 4.38Å; V33-F35 HydrophobicContact CB-CZ 4.41Å; V33-F35 HydrophobicContact CG1-CD1 4.4Å; V33-F35 HydrophobicContact CG1-CD2 4.4Å; V33-F35 HydrophobicContact CG1-CE1 3.81Å; V33-F35 HydrophobicContact CG1-CE2 3.82Å; V33-F35 HydrophobicContact CG1-CZ 3.48Å; V33-F35 VanDerWaalsContact CG1-CZ 3.48Å; V33-L40 HydrophobicContact CG1-CD1 3.69Å; V33-T41 WeakPolarHBondContact CA-O 3.46Å; V33-F42 HydrophobicContact CG2-CD2 4.07Å; V33-H70 HydrophobicContact CB-CB 4.49Å; V33-H70 HydrophobicContact CG2-CB 3.99Å
34N98.6Very high97.6Very high73 Ų7356.5 Ų56.539%0.3930%0.295SS..EExtended strand (participates in β ladder)trans-108.6112.9174.6-174.350.1000109.7E36 T41N34-E36 WeakPolarHBondContact ND2-CG 3.33Å; N34-E36 PolarHBondContact ND2-OE1 3.48Å; N34-E36 VanDerWaalsContact ND2-OE1 3.09Å; N34-T41 PolarHBondContact N-O 2.93Å; N34-T41 PolarHBondContact O-N 3.4Å
35F98.6Very high97.6Very high30 Ų3055.7 Ų55.713%0.13229%0.287CS..EExtended strand (participates in β ladder)trans-89.7123.6173.2-60-71.6000109.6V33 L40 I63 P65 K69 H70 C79 L81V33-F35 HydrophobicContact CB-CE2 4.38Å; V33-F35 HydrophobicContact CB-CZ 4.41Å; V33-F35 HydrophobicContact CG1-CD1 4.4Å; V33-F35 HydrophobicContact CG1-CD2 4.4Å; V33-F35 HydrophobicContact CG1-CE1 3.81Å; V33-F35 HydrophobicContact CG1-CE2 3.82Å; V33-F35 HydrophobicContact CG1-CZ 3.48Å; V33-F35 VanDerWaalsContact CG1-CZ 3.48Å; F35-L40 HydrophobicContact CD1-CD1 3.5Å; F35-L40 HydrophobicContact CE1-CD1 3.56Å; F35-L40 HydrophobicContact CG-CD1 4.44Å; F35-I63 HydrophobicContact CB-CD1 4.39Å; F35-I63 HydrophobicContact CD1-CD1 4.26Å; F35-P65 HydrophobicContact CB-CB 3.95Å; F35-K69 WeakPolarHBondContact CZ-O 3.28Å; F35-H70 HydrophobicContact CZ-CB 4.32Å; F35-C79 HydrophobicContact CE1-CB 4.34Å; F35-C79 HydrophobicContact CZ-CB 4.43Å; F35-L81 HydrophobicContact CD1-CG 4.46Å; F35-L81 HydrophobicContact CE1-CD1 4.28Å; F35-L81 HydrophobicContact CE1-CG 4.22Å
36E98.6Very high97.3Very high80 Ų8055.8 Ų55.837%0.37429%0.289SS..EExtended strand (participates in β ladder)trans-123.5160.4171.2-59.6173.9-115.400109.1N34 S38 K39 I63N34-E36 WeakPolarHBondContact ND2-CG 3.33Å; N34-E36 PolarHBondContact ND2-OE1 3.48Å; N34-E36 VanDerWaalsContact ND2-OE1 3.09Å; E36-S38 PolarHBondContact O-N 3.07Å; E36-K39 CarbonylContact C-O 3.58Å; E36-K39 WeakPolarHBondContact CA-O 3.47Å; E36-K39 HydrophobicContact CB-CB 4.11Å; E36-K39 WeakPolarHBondContact CB-O 3.34Å; E36-K39 PolarHBondContact N-O 3.09Å; E36-K39 PolarHBondContact O-N 3.31Å; E36-K39 VanDerWaalsContact O-O 3.07Å; E36-I63 WeakPolarHBondContact O-CD1 3.31Å; E36-I63 VanDerWaalsContact O-CG1 3.32Å; E36-I63 WeakPolarHBondContact O-CG1 3.44Å
37K98.2Very high96.8Very high144 Ų14450.5 Ų50.563%0.62627%0.272SS*.THydrogen-bonded Turntrans-53.7-33-173.7-172.6168.5-174.6172.70113.5C62 I63K37-C62 HydrophobicContact CG-CB 3.86Å; K37-C62 CarbonylContact O-C 3.56Å; K37-C62 WeakPolarHBondContact O-CA 3.41Å; K37-C62 VanDerWaalsContact O-CB 3.27Å; K37-C62 WeakPolarHBondContact O-CB 3.36Å; K37-I63 PolarHBondContact O-N 3.31Å
38S98Very high96.3Very high71 Ų7151.1 Ų51.150%0.49728%0.284SS..THydrogen-bonded Turntrans-134.216.4-179.662.70000113.4E36 L59E36-S38 PolarHBondContact O-N 3.07Å; S38-L59 PolarHBondContact O-N 3.39Å
39K98.6Very high95.8Very high49 Ų4957.7 Ų57.721%0.21332%0.319CS..EExtended strand (participates in β ladder)trans-146.7142.1-177.2-174.9177.8178.9-172.20110.5E36 E56 I57E36-K39 CarbonylContact C-O 3.58Å; E36-K39 WeakPolarHBondContact CA-O 3.47Å; E36-K39 HydrophobicContact CB-CB 4.11Å; E36-K39 WeakPolarHBondContact CB-O 3.34Å; E36-K39 PolarHBondContact N-O 3.09Å; E36-K39 PolarHBondContact O-N 3.31Å; E36-K39 VanDerWaalsContact O-O 3.07Å; K39-E56 WeakPolarHBondContact CE-OE1 3.5Å; K39-E56 IonicContact NZ-OE1 2.72Å; K39-E56 PolarHBondContact NZ-OE1 3.16Å; K39-I57 CarbonylContact C-O 3.55Å; K39-I57 VanDerWaalsContact CA-O 3.28Å; K39-I57 WeakPolarHBondContact CA-O 3.4Å
40L98.7Very high95.5Very high1 Ų155.9 Ų55.91%0.00531%0.314CS..EExtended strand (participates in β ladder)trans-117.5131.6167.5178.267.3000109I21 F23 V33 F35 I57 L59 L81I21-L40 HydrophobicContact CD1-CD2 3.4Å; F23-L40 HydrophobicContact CE2-CD2 4.2Å; F23-L40 HydrophobicContact CZ-CD2 4.07Å; V33-L40 HydrophobicContact CG1-CD1 3.69Å; F35-L40 HydrophobicContact CD1-CD1 3.5Å; F35-L40 HydrophobicContact CE1-CD1 3.56Å; F35-L40 HydrophobicContact CG-CD1 4.44Å; L40-I57 HydrophobicContact CB-CB 4.48Å; L40-I57 HydrophobicContact CD2-CD1 4.47Å; L40-I57 PolarHBondContact N-O 3.49Å; L40-I57 PolarHBondContact O-N 3.22Å; L40-L59 HydrophobicContact CB-CD2 4.41Å; L40-L81 HydrophobicContact CD2-CD2 4.42Å
41T98.8Very high95.2Very high24 Ų2453.6 Ų53.615%0.14730%0.298CS..EExtended strand (participates in β ladder)trans-120.4124.7170-53.10000109.4V33 N34 L54 N55 E56V33-T41 WeakPolarHBondContact CA-O 3.46Å; N34-T41 PolarHBondContact N-O 2.93Å; N34-T41 PolarHBondContact O-N 3.4Å; T41-L54 HydrophobicContact CG2-CD1 4.1Å; T41-N55 WeakPolarHBondContact CA-O 3.39Å; T41-E56 HydrophobicContact CG2-CG 4.02Å
42F98.7Very high95.2Very high0 Ų055.8 Ų55.80%031%0.305CS..EExtended strand (participates in β ladder)trans-119.8136.4175.8165.2-95.7000109.8A8 F23 V25 V31 V33 C44 H53 L54 N55 I77A8-F42 HydrophobicContact CB-CE1 4.1Å; F23-F42 HydrophobicContact CB-CD1 4.18Å; F23-F42 HydrophobicContact CB-CE1 3.76Å; F23-F42 HydrophobicContact CB-CE2 4.14Å; F23-F42 HydrophobicContact CB-CZ 3.73Å; F23-F42 HydrophobicContact CD1-CB 4.42Å; F23-F42 AromaticContact CD1-CD1 3.6Å; F23-F42 HydrophobicContact CD1-CD1 3.6Å; F23-F42 AromaticContact CD1-CE1 3.98Å; F23-F42 HydrophobicContact CD1-CE1 3.98Å; F23-F42 AromaticContact CD1-CG 3.99Å; F23-F42 HydrophobicContact CD1-CG 3.99Å; F23-F42 HydrophobicContact CD2-CB 4.07Å; F23-F42 HydrophobicContact CD2-CD1 4Å; F23-F42 AromaticContact CD2-CD2 3.6Å; F23-F42 HydrophobicContact CD2-CD2 3.6Å; F23-F42 HydrophobicContact CD2-CE1 4.35Å; F23-F42 HydrophobicContact CD2-CE2 4Å; F23-F42 AromaticContact CD2-CG 3.61Å; F23-F42 HydrophobicContact CD2-CG 3.61Å; F23-F42 HydrophobicContact CD2-CZ 4.34Å; F23-F42 HydrophobicContact CE1-CB 3.96Å; F23-F42 AromaticContact CE1-CD1 3.92Å; F23-F42 HydrophobicContact CE1-CD1 3.92Å; F23-F42 HydrophobicContact CE1-CG 4.04Å; F23-F42 HydrophobicContact CE2-CB 3.56Å; F23-F42 HydrophobicContact CE2-CD1 4.28Å; F23-F42 AromaticContact CE2-CD2 3.92Å; F23-F42 HydrophobicContact CE2-CD2 3.92Å; F23-F42 AromaticContact CE2-CG 3.66Å; F23-F42 HydrophobicContact CE2-CG 3.66Å; F23-F42 HydrophobicContact CG-CB 4.47Å; F23-F42 AromaticContact CG-CD1 3.65Å; F23-F42 HydrophobicContact CG-CD1 3.65Å; F23-F42 HydrophobicContact CG-CD2 4.02Å; F23-F42 AromaticContact CG-CE1 3.77Å; F23-F42 HydrophobicContact CG-CE1 3.77Å; F23-F42 HydrophobicContact CG-CE2 4.15Å; F23-F42 AromaticContact CG-CG 3.78Å; F23-F42 HydrophobicContact CG-CG 3.78Å; F23-F42 HydrophobicContact CG-CZ 4.02Å; F23-F42 HydrophobicContact CZ-CB 3.49Å; F23-F42 VanDerWaalsContact CZ-CB 3.49Å; F23-F42 HydrophobicContact CZ-CD1 4.25Å; F23-F42 AromaticContact CZ-CG 3.88Å; F23-F42 HydrophobicContact CZ-CG 3.88Å; V25-F42 HydrophobicContact CG2-CE1 4.31Å; V25-F42 HydrophobicContact CG2-CZ 4.31Å; V31-F42 HydrophobicContact CG1-CE2 4.23Å; V33-F42 HydrophobicContact CG2-CD2 4.07Å; F42-C44 HydrophobicContact CZ-CB 4.06Å; F42-C44 WeakPolarHBondContact CZ-SG 3.46Å; F42-H53 HydrophobicContact CE1-CB 4.4Å; F42-L54 WeakPolarHBondContact O-CA 3.42Å; F42-N55 HydrophobicContact CB-CB 4.34Å; F42-N55 HydrophobicContact CD1-CB 4.29Å; F42-N55 PolarHBondContact N-O 2.88Å; F42-N55 PolarHBondContact O-N 2.82Å; F42-I77 HydrophobicContact CE2-CB 3.93Å; F42-I77 HydrophobicContact CE2-CD1 3.95Å; F42-I77 HydrophobicContact CE2-CG1 3.86Å; F42-I77 HydrophobicContact CE2-CG2 4.1Å; F42-I77 HydrophobicContact CZ-CB 4.48Å; F42-I77 HydrophobicContact CZ-CD1 3.72Å; F42-I77 HydrophobicContact CZ-CG1 4.17Å
43S98.3Very high95.1Very high36 Ų3652.7 Ų52.725%0.25229%0.288SS..EExtended strand (participates in β ladder)trans-147.8151169.661.10000111.7N32 H53N32-S43 PolarHBondContact N-O 3.25Å; N32-S43 PolarHBondContact O-N 3.49Å; S43-H53 VanDerWaalsContact CA-O 3.23Å; S43-H53 WeakPolarHBondContact CA-O 3.41Å; S43-H53 WeakPolarHBondContact CB-O 3.32Å
44C97.8Very high95.1Very high7 Ų754.3 Ų54.35%0.04730%0.295CS..EExtended strand (participates in β ladder)trans-162.7176.9173.765.60000110.8K29 V31 F42 H53K29-C44 WeakPolarHBondContact O-CB 3.47Å; V31-C44 HydrophobicContact CG2-CB 3.96Å; F42-C44 HydrophobicContact CZ-CB 4.06Å; F42-C44 WeakPolarHBondContact CZ-SG 3.46Å; C44-H53 PolarHBondContact N-O 2.87Å; C44-H53 PolarHBondContact O-N 2.96Å
45L96.6Very high95.1Very high30 Ų3050.9 Ų50.916%0.15728%0.277CS..EExtended strand (participates in β ladder)trans-103.1133.2163.5-56179.7000109.1S28 K29 D30 N50 F51 K52S28-L45 CarbonylContact C-O 3.56Å; S28-L45 VanDerWaalsContact CA-O 3.31Å; S28-L45 WeakPolarHBondContact CA-O 3.22Å; K29-L45 HydrophobicContact CB-CB 4.36Å; K29-L45 PolarHBondContact N-O 3.28Å; K29-L45 PolarHBondContact O-N 2.93Å; D30-L45 HydrophobicContact CB-CD1 4.35Å; D30-L45 HydrophobicContact CB-CG 4.28Å; D30-L45 WeakPolarHBondContact OD2-CD1 3.23Å; L45-N50 HydrophobicContact CB-CB 4.36Å; L45-N50 HydrophobicContact CD1-CB 4.13Å; L45-F51 CarbonylContact C-O 3.54Å; L45-F51 VanDerWaalsContact CA-O 3.31Å; L45-F51 WeakPolarHBondContact CA-O 3.25Å; L45-K52 HydrophobicContact CD2-CG 3.66Å
46G92.6Very high95.1Very high7 Ų754.5 Ų54.57%0.07229%0.294CS..EExtended strand (participates in β ladder)trans-111.7144.4177.500000113.1N50 F51G46-N50 PolarHBondContact O-N 2.94Å; G46-F51 PolarHBondContact N-O 2.65Å; G46-F51 PolarHBondContact O-N 3.23Å
47G84.3Confident95.1Very high30 Ų3050.8 Ų50.831%0.30928%0.277SS..THydrogen-bonded Turntrans63.9-173.6173.700000115.6D49 N50G47-D49 VanDerWaalsContact C-N 3.26Å; G47-D49 PolarHBondContact O-N 3.31Å; G47-N50 PolarHBondContact O-N 3.45Å
48S82.9Confident95.1Very high106 Ų10648.4 Ų48.474%0.74127%0.271SS*.THydrogen-bonded Turntrans-66.3-28.3178.454.50000113.5N50S48-N50 PolarHBondContact O-N 3.12Å
49D85.7Confident95.1Very high141 Ų14145.2 Ų45.275%0.75425%0.248SC*.THydrogen-bonded Turntrans-85.93.2-174.3-61.7-16.9000112.7G47 F51G47-D49 VanDerWaalsContact C-N 3.26Å; G47-D49 PolarHBondContact O-N 3.31Å; D49-F51 VanDerWaalsContact C-N 3.28Å; D49-F51 PolarHBondContact O-N 2.97Å
50N88.9Confident95.1Very high72 Ų7244.9 Ų44.939%0.38525%0.247SC..THydrogen-bonded Turntrans51.646.8-177.9-67-32.7000112.1L45 G46 G47 S48 K52L45-N50 HydrophobicContact CB-CB 4.36Å; L45-N50 HydrophobicContact CD1-CB 4.13Å; G46-N50 PolarHBondContact O-N 2.94Å; G47-N50 PolarHBondContact O-N 3.45Å; S48-N50 PolarHBondContact O-N 3.12Å; N50-K52 PolarHBondContact O-N 2.78Å
51F91.8Very high95.1Very high75 Ų7548 Ų4833%0.32926%0.261SS..EExtended strand (participates in β ladder)trans-63.8130.7-179.9-168.2-77.3000110Q6 L45 G46 D49 H53Q6-F51 HydrophobicContact CB-CE1 3.87Å; Q6-F51 HydrophobicContact CB-CZ 4.02Å; Q6-F51 VanDerWaalsContact CD-CE1 3.41Å; Q6-F51 VanDerWaalsContact CD-CZ 3.43Å; Q6-F51 HydrophobicContact CG-CD1 4.33Å; Q6-F51 HydrophobicContact CG-CE1 3.36Å; Q6-F51 HydrophobicContact CG-CZ 3.79Å; L45-F51 CarbonylContact C-O 3.54Å; L45-F51 VanDerWaalsContact CA-O 3.31Å; L45-F51 WeakPolarHBondContact CA-O 3.25Å; G46-F51 PolarHBondContact N-O 2.65Å; G46-F51 PolarHBondContact O-N 3.23Å; D49-F51 VanDerWaalsContact C-N 3.28Å; D49-F51 PolarHBondContact O-N 2.97Å; F51-H53 AromaticContact CD1-CE1 3.78Å; F51-H53 AromaticContact CD1-NE2 3.63Å; F51-H53 PolarHBondContact O-N 3.06Å
52K96.3Very high95Very high83 Ų8349 Ų4936%0.36127%0.269SS..EExtended strand (participates in β ladder)trans-85.4116.9-174.2-68.6-176.5179.3-177.80111.9L3 K5 Q6 L45 N50L3-K52 HydrophobicContact CB-CD 4.11Å; L3-K52 HydrophobicContact CD2-CD 4.45Å; K5-K52 HydrophobicContact CG-CB 4.17Å; Q6-K52 PolarHBondContact N-O 3.42Å; L45-K52 HydrophobicContact CD2-CG 3.66Å; N50-K52 PolarHBondContact O-N 2.78Å
53H97.8Very high95Very high28 Ų2849.2 Ų49.213%0.1327%0.27CS..EExtended strand (participates in β ladder)trans-99.7138.5171.9-67.4-77.2000112.1Q6 A8 F42 S43 C44 F51Q6-H53 VanDerWaalsContact O-CA 3.25Å; Q6-H53 WeakPolarHBondContact O-CA 3.47Å; Q6-H53 PolarHBondContact O-ND1 3.01Å; A8-H53 HydrophobicContact CB-CB 4.21Å; F42-H53 HydrophobicContact CE1-CB 4.4Å; S43-H53 VanDerWaalsContact CA-O 3.23Å; S43-H53 WeakPolarHBondContact CA-O 3.41Å; S43-H53 WeakPolarHBondContact CB-O 3.32Å; C44-H53 PolarHBondContact N-O 2.87Å; C44-H53 PolarHBondContact O-N 2.96Å; F51-H53 AromaticContact CD1-CE1 3.78Å; F51-H53 AromaticContact CD1-NE2 3.63Å; F51-H53 PolarHBondContact O-N 3.06Å
54L98.1Very high95Very high54 Ų5450.5 Ų50.528%0.28327%0.274SS..EExtended strand (participates in β ladder)trans-146123.3173.2178.666.3000110.3K5 Q6 P7 T41 F42 E56K5-L54 HydrophobicContact CD-CB 4.36Å; K5-L54 HydrophobicContact CD-CD2 4.02Å; Q6-L54 PolarHBondContact O-N 2.78Å; P7-L54 VanDerWaalsContact CA-O 3.32Å; P7-L54 WeakPolarHBondContact CA-O 3.41Å; T41-L54 HydrophobicContact CG2-CD1 4.1Å; F42-L54 WeakPolarHBondContact O-CA 3.42Å; L54-E56 HydrophobicContact CD1-CG 4.47Å
55N98.4Very high95Very high1 Ų152 Ų521%0.00528%0.284CS..EExtended strand (participates in β ladder)trans-126.2130.5175.2-63.671.8000109P7 A8 F23 T41 F42 W102P7-N55 WeakPolarHBondContact CB-ND2 3.46Å; A8-N55 PolarHBondContact N-ND2 3.14Å; A8-N55 PolarHBondContact N-OD1 2.85Å; A8-N55 PolarHBondContact O-ND2 3.39Å; F23-N55 HydrophobicContact CD1-CB 4.34Å; F23-N55 HydrophobicContact CE1-CB 3.61Å; F23-N55 HydrophobicContact CZ-CB 4.32Å; T41-N55 WeakPolarHBondContact CA-O 3.39Å; F42-N55 HydrophobicContact CB-CB 4.34Å; F42-N55 HydrophobicContact CD1-CB 4.29Å; F42-N55 PolarHBondContact N-O 2.88Å; F42-N55 PolarHBondContact O-N 2.82Å; N55-W102 HydrophobicContact CB-CH2 3.78Å; N55-W102 HydrophobicContact CB-CZ2 4.16Å; N55-W102 HydrophobicContact CB-CZ3 4.21Å; N55-W102 VanDerWaalsContact ND2-CH2 3.31Å; N55-W102 WeakPolarHBondContact ND2-CH2 3.46Å; N55-W102 WeakPolarHBondContact ND2-CZ3 3.48Å
56E98.1Very high95.1Very high106 Ų10658 Ų5850%0.49532%0.316SS..EExtended strand (participates in β ladder)trans-125.1131.1173.8-66.2-175.6101.500108.8K39 T41 L54K39-E56 WeakPolarHBondContact CE-OE1 3.5Å; K39-E56 IonicContact NZ-OE1 2.72Å; K39-E56 PolarHBondContact NZ-OE1 3.16Å; T41-E56 HydrophobicContact CG2-CG 4.02Å; L54-E56 HydrophobicContact CD1-CG 4.47Å
57I98.3Very high95.2Very high2 Ų259.9 Ų59.91%0.0133%0.325CS..EExtended strand (participates in β ladder)trans-133.3115.4-176.3-51177000108.8I21 K39 L40 L59 L93 T94 W102I21-I57 HydrophobicContact CD1-CD1 4.32Å; K39-I57 CarbonylContact C-O 3.55Å; K39-I57 VanDerWaalsContact CA-O 3.28Å; K39-I57 WeakPolarHBondContact CA-O 3.4Å; L40-I57 HydrophobicContact CB-CB 4.48Å; L40-I57 HydrophobicContact CD2-CD1 4.47Å; L40-I57 PolarHBondContact N-O 3.49Å; L40-I57 PolarHBondContact O-N 3.22Å; I57-L59 HydrophobicContact CG2-CD2 4.03Å; I57-L59 PolarHBondContact O-N 3.24Å; I57-L93 HydrophobicContact CD1-CD2 3.87Å; I57-L93 HydrophobicContact CG2-CD2 4.28Å; I57-L93 HydrophobicContact CG2-CG 4.22Å; I57-T94 HydrophobicContact CG2-CG2 3.96Å; I57-W102 HydrophobicContact CD1-CH2 3.68Å; I57-W102 HydrophobicContact CD1-CZ3 4.12Å; I57-W102 HydrophobicContact CG1-CH2 3.55Å; I57-W102 HydrophobicContact CG1-CZ2 4.31Å; I57-W102 HydrophobicContact CG1-CZ3 4.46Å
58D98.4Very high95.9Very high93 Ų9359 Ų5950%0.49731%0.314SS..EExtended strand (participates in β ladder)trans-76.2116161.7-66.7-47.5000108.5T94 K95D58-T94 CarbonylContact O-C 3.57Å; D58-T94 VanDerWaalsContact O-CA 3.29Å; D58-T94 WeakPolarHBondContact O-CA 3.26Å; D58-K95 HydrophobicContact CB-CB 4.16Å; D58-K95 PolarHBondContact O-N 3.42Å
59L98.6Very high96.5Very high4 Ų455.6 Ų55.62%0.02129%0.285CS..BIsolated β-bridgetrans-77.1147.7-170.1-63.5172.8000112.1S38 L40 I57 H61 I63 L81 W90 L93S38-L59 PolarHBondContact O-N 3.39Å; L40-L59 HydrophobicContact CB-CD2 4.41Å; I57-L59 HydrophobicContact CG2-CD2 4.03Å; I57-L59 PolarHBondContact O-N 3.24Å; L59-H61 WeakPolarHBondContact CB-O 3.3Å; L59-I63 HydrophobicContact CD1-CD1 3.86Å; L59-I63 HydrophobicContact CD1-CG1 3.91Å; L59-I63 HydrophobicContact CD1-CG2 3.88Å; L59-L81 HydrophobicContact CD1-CD2 4.05Å; L59-L81 HydrophobicContact CD2-CD2 4.04Å; L59-W90 HydrophobicContact CB-CH2 3.91Å; L59-W90 HydrophobicContact CB-CZ3 4.1Å; L59-W90 HydrophobicContact CD2-CH2 4.45Å; L59-W90 HydrophobicContact CD2-CZ3 4.25Å; L59-L93 CarbonylContact C-O 3.51Å; L59-L93 WeakPolarHBondContact CA-O 3.28Å; L59-L93 HydrophobicContact CD2-CD1 4.16Å; L59-L93 HydrophobicContact CD2-CG 4.46Å
60F98.2Very high97.1Very high42 Ų4252.7 Ų52.718%0.18427%0.267CS..SBendtrans-61.4-45.8-179.7176.9-113.4000112.5W90 P91 R92 L93F60-W90 HydrophobicContact CB-CD2 4.44Å; F60-W90 HydrophobicContact CB-CE3 3.83Å; F60-W90 HydrophobicContact CB-CZ3 4Å; F60-W90 HydrophobicContact CD1-CD2 4.32Å; F60-W90 HydrophobicContact CD1-CG 4.35Å; F60-P91 VanDerWaalsContact CE1-CD 3.46Å; F60-P91 HydrophobicContact CE1-CG 3.84Å; F60-P91 HydrophobicContact CZ-CG 3.91Å; F60-R92 HydrophobicContact CB-CG 4.39Å; F60-R92 WeakPolarHBondContact CB-O 3.46Å; F60-R92 HydrophobicContact CD2-CG 3.93Å; F60-R92 HydrophobicContact CG-CG 4.13Å; F60-L93 PolarHBondContact N-O 2.88Å
61H98.3Very high97.5Very high67 Ų6753.5 Ų53.531%0.3127%0.267SS..SBendtrans-125.9172.7170.4-80.5-63.3000111.3L59 Q88 W90L59-H61 WeakPolarHBondContact CB-O 3.3Å; H61-Q88 PolarHBondContact CD2-OE1 3.32Å; H61-Q88 VanDerWaalsContact CG-CD 3.45Å; H61-W90 HydrophobicContact CB-CH2 4.27Å; H61-W90 HydrophobicContact CB-CZ2 3.55Å; H61-W90 WeakPolarHBondContact O-CH2 3.14Å; H61-W90 WeakPolarHBondContact O-CZ2 3.23Å
62C98Very high97.7Very high46 Ų4654.8 Ų54.831%0.31127%0.27SS..  trans-76.6150.9178.558.20000112.6K37 G84K37-C62 HydrophobicContact CG-CB 3.86Å; K37-C62 CarbonylContact O-C 3.56Å; K37-C62 WeakPolarHBondContact O-CA 3.41Å; K37-C62 VanDerWaalsContact O-CB 3.27Å; K37-C62 WeakPolarHBondContact O-CB 3.36Å; C62-G84 PolarHBondContact O-N 3.07Å
63I98.6Very high97.7Very high4 Ų453.5 Ų53.52%0.02127%0.269CS..EExtended strand (participates in β ladder)trans-115165.8173.661163.9000110.1F35 E36 K37 L59 P65 L81 R82 W90F35-I63 HydrophobicContact CB-CD1 4.39Å; F35-I63 HydrophobicContact CD1-CD1 4.26Å; E36-I63 WeakPolarHBondContact O-CD1 3.31Å; E36-I63 VanDerWaalsContact O-CG1 3.32Å; E36-I63 WeakPolarHBondContact O-CG1 3.44Å; K37-I63 PolarHBondContact O-N 3.31Å; L59-I63 HydrophobicContact CD1-CD1 3.86Å; L59-I63 HydrophobicContact CD1-CG1 3.91Å; L59-I63 HydrophobicContact CD1-CG2 3.88Å; I63-P65 WeakPolarHBondContact O-CD 3.35Å; I63-L81 HydrophobicContact CD1-CB 4.39Å; I63-L81 HydrophobicContact CD1-CD2 4.18Å; I63-L81 HydrophobicContact CD1-CG 4.25Å; I63-L81 HydrophobicContact CG2-CB 4.05Å; I63-L81 HydrophobicContact CG2-CD2 4.27Å; I63-R82 CarbonylContact C-O 3.6Å; I63-R82 WeakPolarHBondContact CA-O 3.35Å; I63-R82 WeakPolarHBondContact CB-O 3.26Å; I63-W90 HydrophobicContact CG2-CH2 4.14Å; I63-W90 HydrophobicContact CG2-CZ2 4.25Å
64D98.3Very high97.5Very high63 Ų6357 Ų5734%0.33729%0.289SS..EExtended strand (participates in β ladder)trans-90.2108.2160.9-172.8-11.8000109.2N66 D67 S68 R82D64-N66 PolarHBondContact O-N 3.48Å; D64-N66 PolarHBondContact OD1-N 3.41Å; D64-N66 PolarHBondContact OD1-ND2 3.3Å; D64-D67 HydrophobicContact CB-CB 4.46Å; D64-D67 PolarHBondContact O-N 3.32Å; D64-S68 WeakPolarHBondContact O-CB 3.46Å; D64-S68 PolarHBondContact O-N 2.81Å; D64-S68 PolarHBondContact O-OG 2.96Å; D64-R82 HydrophobicContact CB-CB 4.22Å; D64-R82 HydrophobicContact CB-CG 4.14Å; D64-R82 PolarHBondContact N-O 2.67Å
65P97.9Very high97.4Very high39 Ų3964 Ų6425%0.25331%0.312SS..EExtended strand (participates in β ladder)trans-64.2-28.1-179.9-23.336.7000113.8F35 I63 S68F35-P65 HydrophobicContact CB-CB 3.95Å; I63-P65 WeakPolarHBondContact O-CD 3.35Å; P65-S68 PolarHBondContact O-N 2.95Å
66N96.9Very high97.3Very high154 Ų15464.5 Ų64.582%0.82432%0.315SS*.EExtended strand (participates in β ladder)trans-77.8-26.1-174.3-54.8-63.4000112.4D64D64-N66 PolarHBondContact O-N 3.48Å; D64-N66 PolarHBondContact OD1-N 3.41Å; D64-N66 PolarHBondContact OD1-ND2 3.3Å
67D96.4Very high97.4Very high48 Ų4859.4 Ų59.426%0.25729%0.291SS..EExtended strand (participates in β ladder)trans-10210.9175.5-163.644.9000111.9Y18 D64 R82Y18-D67 PolarHBondContact OH-OD2 2.93Å; D64-D67 HydrophobicContact CB-CB 4.46Å; D64-D67 PolarHBondContact O-N 3.32Å; D67-R82 HydrophobicContact CB-CB 3.84Å; D67-R82 HydrophobicContact CB-CG 3.98Å; D67-R82 VanDerWaalsContact OD2-CD 3.26Å; D67-R82 WeakPolarHBondContact OD2-CD 3.1Å; D67-R82 VanDerWaalsContact OD2-CG 3.28Å; D67-R82 WeakPolarHBondContact OD2-CG 3.16Å; D67-R82 IonicContact OD2-CZ 3.61Å; D67-R82 IonicContact OD2-NE 3.66Å; D67-R82 IonicContact OD2-NH1 2.69Å; D67-R82 PolarHBondContact OD2-NH1 2.96Å
68S97.5Very high97.4Very high12 Ų1260.8 Ų60.88%0.08430%0.299CS..EExtended strand (participates in β ladder)trans-98.9141.9173.8-63.10000110.5D64 P65 C80 L81 R82D64-S68 WeakPolarHBondContact O-CB 3.46Å; D64-S68 PolarHBondContact O-N 2.81Å; D64-S68 PolarHBondContact O-OG 2.96Å; P65-S68 PolarHBondContact O-N 2.95Å; S68-C80 WeakPolarHBondContact CA-O 3.14Å; S68-L81 WeakPolarHBondContact OG-CA 3.31Å; S68-R82 PolarHBondContact OG-N 3.04Å
69K96.9Very high97.4Very high33 Ų3356.4 Ų56.414%0.14328%0.275CS..EExtended strand (participates in β ladder)trans-149.3165.6-170.757.1-174.5161.1166.70111.3F35 C80 S128 M131 N132F35-K69 WeakPolarHBondContact CZ-O 3.28Å; K69-C80 HydrophobicContact CG-CB 4.14Å; K69-C80 PolarHBondContact N-O 3.05Å; K69-C80 PolarHBondContact O-N 3.41Å; K69-S128 PolarHBondContact NZ-O 2.88Å; K69-M131 VanDerWaalsContact NZ-C 3.26Å; K69-N132 WeakPolarHBondContact CD-OD1 3.06Å; K69-N132 VanDerWaalsContact CE-OD1 3.24Å; K69-N132 WeakPolarHBondContact CE-OD1 3.32Å; K69-N132 VanDerWaalsContact NZ-CA 3.33Å; K69-N132 PolarHBondContact NZ-OD1 3.36Å
70H97.6Very high97.3Very high80 Ų8056.2 Ų56.237%0.3727%0.274SS..EExtended strand (participates in β ladder)trans-134.4154.3173.372.2-80.4000111.1V33 F35 I77 L78V33-H70 HydrophobicContact CB-CB 4.49Å; V33-H70 HydrophobicContact CG2-CB 3.99Å; F35-H70 HydrophobicContact CZ-CB 4.32Å; H70-I77 HydrophobicContact CB-CG2 4.3Å; H70-L78 CarbonylContact C-O 3.52Å; H70-L78 VanDerWaalsContact CA-O 3.23Å; H70-L78 WeakPolarHBondContact CA-O 3.48Å
71K96.3Very high97.4Very high89 Ų8954.2 Ų54.239%0.38727%0.266SS..EExtended strand (participates in β ladder)trans-126.7124.7173.1-178.6175.5180176.20109I77 L78 M131K71-I77 WeakPolarHBondContact O-CA 3.44Å; K71-L78 PolarHBondContact N-O 2.77Å; K71-L78 PolarHBondContact O-N 2.88Å; K71-M131 HydrophobicContact CB-CE 3.71Å; K71-M131 HydrophobicContact CB-SD 4.31Å; K71-M131 HydrophobicContact CD-CE 4.06Å; K71-M131 HydrophobicContact CD-SD 3.52Å; K71-M131 VanDerWaalsContact CD-SD 3.52Å
72R96.9Very high97.3Very high102 Ų10254.6 Ų54.639%0.38526%0.264SS..EExtended strand (participates in β ladder)trans-89.8139.6171.6-164.6-153.282.195.210.8109.8S28 V31 D74 I77S28-R72 PolarHBondContact O-NH1 2.87Å; S28-R72 WeakPolarHBondContact OG-CG 3.47Å; V31-R72 HydrophobicContact CG2-CG 4.04Å; R72-D74 IonicContact CZ-OD1 3.66Å; R72-D74 IonicContact NH1-OD1 3.8Å; R72-D74 IonicContact NH2-OD1 2.77Å; R72-D74 PolarHBondContact NH2-OD1 3.21Å; R72-I77 HydrophobicContact CG-CG1 4.06Å
73T95.6Very high97.3Very high57 Ų5752.7 Ų52.735%0.3525%0.25SS..  trans-126176.5162.469.30000108.8R75 S76T73-R75 PolarHBondContact O-N 2.73Å; T73-R75 PolarHBondContact OG1-N 3.08Å; T73-S76 PolarHBondContact N-O 3.32Å; T73-S76 PolarHBondContact OG1-N 2.87Å; T73-S76 VanDerWaalsContact OG1-N 3.16Å; T73-S76 PolarHBondContact OG1-O 3.43Å; T73-S76 VanDerWaalsContact OG1-O 3.14Å
74D93.8Very high97.2Very high101 Ų10154.7 Ų54.754%0.5427%0.273SS..SBendtrans-67.2-15.6173.5-64.1-27.7000113.2E26 D27 R72E26-D74 CarbonylContact C-O 3.48Å; E26-D74 VanDerWaalsContact CA-O 3.28Å; E26-D74 WeakPolarHBondContact CA-O 3.33Å; D27-D74 PolarHBondContact N-O 3.19Å; R72-D74 IonicContact CZ-OD1 3.66Å; R72-D74 IonicContact NH1-OD1 3.8Å; R72-D74 IonicContact NH2-OD1 2.77Å; R72-D74 PolarHBondContact NH2-OD1 3.21Å
75R95.6Very high97.1Very high201 Ų20157.4 Ų57.476%0.75828%0.283SS*.SBendtrans-99.8-33.8-177.2-63.8-177-179.2159.61.5113.8V25 T73V25-R75 CarbonylContact C-O 3.57Å; T73-R75 PolarHBondContact O-N 2.73Å; T73-R75 PolarHBondContact OG1-N 3.08Å
76S97.8Very high96.8Very high11 Ų1159.3 Ų59.38%0.07730%0.297CS..  trans-164.8170-170.164.50000112.5E22 F23 T73E22-S76 VanDerWaalsContact OE1-CB 3.31Å; E22-S76 WeakPolarHBondContact OE1-CB 3.45Å; E22-S76 PolarHBondContact OE1-OG 2.82Å; F23-S76 WeakPolarHBondContact O-CA 3.4Å; F23-S76 WeakPolarHBondContact O-CB 3.13Å; T73-S76 PolarHBondContact N-O 3.32Å; T73-S76 PolarHBondContact OG1-N 2.87Å; T73-S76 VanDerWaalsContact OG1-N 3.16Å; T73-S76 PolarHBondContact OG1-O 3.43Å; T73-S76 VanDerWaalsContact OG1-O 3.14Å
77I98.5Very high96.5Very high0 Ų053.8 Ų53.80%028%0.277CS..EExtended strand (participates in β ladder)trans-117.2114.3171.4-52.382000108E22 F23 V25 S28 V31 F42 H70 K71 R72E22-I77 CarbonylContact C-O 3.57Å; E22-I77 WeakPolarHBondContact CA-O 3.32Å; F23-I77 HydrophobicContact CB-CB 4.44Å; F23-I77 PolarHBondContact N-O 2.89Å; F23-I77 PolarHBondContact O-N 3.14Å; V25-I77 HydrophobicContact CB-CD1 3.96Å; V25-I77 HydrophobicContact CG2-CD1 4.48Å; S28-I77 WeakPolarHBondContact OG-CD1 3.24Å; V31-I77 HydrophobicContact CG1-CG1 4.18Å; V31-I77 HydrophobicContact CG1-CG2 4.12Å; V31-I77 HydrophobicContact CG2-CG1 4.11Å; F42-I77 HydrophobicContact CE2-CB 3.93Å; F42-I77 HydrophobicContact CE2-CD1 3.95Å; F42-I77 HydrophobicContact CE2-CG1 3.86Å; F42-I77 HydrophobicContact CE2-CG2 4.1Å; F42-I77 HydrophobicContact CZ-CB 4.48Å; F42-I77 HydrophobicContact CZ-CD1 3.72Å; F42-I77 HydrophobicContact CZ-CG1 4.17Å; H70-I77 HydrophobicContact CB-CG2 4.3Å; K71-I77 WeakPolarHBondContact O-CA 3.44Å; R72-I77 HydrophobicContact CG-CG1 4.06Å
78L98.6Very high96.4Very high31 Ų3152.8 Ų52.816%0.16227%0.271CS..EExtended strand (participates in β ladder)trans-96.1115.9176.7-179.864000109.8F20 E22 H70 K71 M131F20-L78 HydrophobicContact CB-CD1 4.32Å; F20-L78 HydrophobicContact CD1-CD1 4.23Å; E22-L78 HydrophobicContact CB-CD1 4.18Å; H70-L78 CarbonylContact C-O 3.52Å; H70-L78 VanDerWaalsContact CA-O 3.23Å; H70-L78 WeakPolarHBondContact CA-O 3.48Å; K71-L78 PolarHBondContact N-O 2.77Å; K71-L78 PolarHBondContact O-N 2.88Å; L78-M131 HydrophobicContact CD2-CE 3.86Å; L78-M131 HydrophobicContact CG-CE 4.4Å
79C98.5Very high96.1Very high0 Ų054.7 Ų54.70%028%0.284CS..EExtended strand (participates in β ladder)trans-93.6133.4170.3-64.70000110.1F20 I21 F35 L81F20-C79 WeakPolarHBondContact CA-O 3.27Å; I21-C79 HydrophobicContact CB-CB 4.39Å; I21-C79 PolarHBondContact N-O 3.36Å; I21-C79 PolarHBondContact O-N 3.09Å; F35-C79 HydrophobicContact CE1-CB 4.34Å; F35-C79 HydrophobicContact CZ-CB 4.43Å; C79-L81 HydrophobicContact CB-CD1 3.72Å
80C98.2Very high96Very high1 Ų153.4 Ų53.41%0.00728%0.278CS..EExtended strand (participates in β ladder)trans-116.1111.2173.5-177.30000108.2Y18 F20 S68 K69Y18-C80 WeakPolarHBondContact CD1-SG 3.04Å; F20-C80 HydrophobicContact CD1-CB 4.11Å; F20-C80 HydrophobicContact CE1-CB 3.84Å; F20-C80 WeakPolarHBondContact CE1-SG 3.28Å; S68-C80 WeakPolarHBondContact CA-O 3.14Å; K69-C80 HydrophobicContact CG-CB 4.14Å; K69-C80 PolarHBondContact N-O 3.05Å; K69-C80 PolarHBondContact O-N 3.41Å
81L98.3Very high95.9Very high0 Ų054.3 Ų54.30%029%0.291CS..EExtended strand (participates in β ladder)trans-103.9117.9-173.9-67.568000108.3Y18 V19 I21 F35 L40 L59 I63 S68 C79 K83Y18-L81 CarbonylContact C-O 3.58Å; Y18-L81 VanDerWaalsContact CA-O 3.26Å; Y18-L81 WeakPolarHBondContact CA-O 3.08Å; V19-L81 HydrophobicContact CB-CB 4.23Å; V19-L81 PolarHBondContact N-O 2.84Å; V19-L81 WeakPolarHBondContact O-CB 3.41Å; V19-L81 WeakPolarHBondContact O-CD1 3.47Å; V19-L81 PolarHBondContact O-N 2.64Å; I21-L81 HydrophobicContact CD1-CD1 3.84Å; I21-L81 HydrophobicContact CD1-CD2 3.82Å; I21-L81 HydrophobicContact CG1-CD1 4.19Å; F35-L81 HydrophobicContact CD1-CG 4.46Å; F35-L81 HydrophobicContact CE1-CD1 4.28Å; F35-L81 HydrophobicContact CE1-CG 4.22Å; L40-L81 HydrophobicContact CD2-CD2 4.42Å; L59-L81 HydrophobicContact CD1-CD2 4.05Å; L59-L81 HydrophobicContact CD2-CD2 4.04Å; I63-L81 HydrophobicContact CD1-CB 4.39Å; I63-L81 HydrophobicContact CD1-CD2 4.18Å; I63-L81 HydrophobicContact CD1-CG 4.25Å; I63-L81 HydrophobicContact CG2-CB 4.05Å; I63-L81 HydrophobicContact CG2-CD2 4.27Å; S68-L81 WeakPolarHBondContact OG-CA 3.31Å; C79-L81 HydrophobicContact CB-CD1 3.72Å; L81-K83 PolarHBondContact O-N 2.84Å
82R97.8Very high95.9Very high75 Ų7553.2 Ų53.228%0.28329%0.285SS..EExtended strand (participates in β ladder)trans-71119.8173.9-178.565.9-179.8-114.519.5109.5Y18 I63 D64 D67 S68Y18-R82 HydrophobicContact CD1-CB 4.21Å; Y18-R82 HydrophobicContact CE1-CB 3.86Å; Y18-R82 VanDerWaalsContact CE1-CD 3.43Å; Y18-R82 HydrophobicContact CE1-CG 4.27Å; Y18-R82 VanDerWaalsContact CZ-CD 3.47Å; Y18-R82 PolarHBondContact OH-NH1 2.8Å; Y18-R82 VanDerWaalsContact OH-NH1 3.09Å; I63-R82 CarbonylContact C-O 3.6Å; I63-R82 WeakPolarHBondContact CA-O 3.35Å; I63-R82 WeakPolarHBondContact CB-O 3.26Å; D64-R82 HydrophobicContact CB-CB 4.22Å; D64-R82 HydrophobicContact CB-CG 4.14Å; D64-R82 PolarHBondContact N-O 2.67Å; D67-R82 HydrophobicContact CB-CB 3.84Å; D67-R82 HydrophobicContact CB-CG 3.98Å; D67-R82 VanDerWaalsContact OD2-CD 3.26Å; D67-R82 WeakPolarHBondContact OD2-CD 3.1Å; D67-R82 VanDerWaalsContact OD2-CG 3.28Å; D67-R82 WeakPolarHBondContact OD2-CG 3.16Å; D67-R82 IonicContact OD2-CZ 3.61Å; D67-R82 IonicContact OD2-NE 3.66Å; D67-R82 IonicContact OD2-NH1 2.69Å; D67-R82 PolarHBondContact OD2-NH1 2.96Å; S68-R82 PolarHBondContact OG-N 3.04Å
83K98.1Very high95.9Very high5 Ų548.4 Ų48.42%0.02227%0.267CS..EExtended strand (participates in β ladder)trans-61.9139.7174.9-68.2177.2176.21790109.6D14 R15 R16 D17 V19 L81 E85 Q88D14-K83 IonicContact OD2-NZ 2.73Å; D14-K83 PolarHBondContact OD2-NZ 2.82Å; R15-K83 VanDerWaalsContact O-CE 3.28Å; R15-K83 WeakPolarHBondContact O-CE 3.4Å; R15-K83 PolarHBondContact O-NZ 3.44Å; R16-K83 WeakPolarHBondContact O-CD 3.44Å; D17-K83 WeakPolarHBondContact O-CB 3.19Å; D17-K83 PolarHBondContact O-N 2.78Å; V19-K83 HydrophobicContact CG2-CD 4.34Å; V19-K83 VanDerWaalsContact CG2-CE 3.46Å; V19-K83 HydrophobicContact CG2-CG 3.96Å; L81-K83 PolarHBondContact O-N 2.84Å; K83-E85 WeakPolarHBondContact CB-O 3.4Å; K83-E85 PolarHBondContact O-N 2.98Å; K83-Q88 WeakPolarHBondContact CE-O 3.38Å; K83-Q88 PolarHBondContact NZ-O 2.99Å
84G96.8Very high96Very high47 Ų4746.8 Ų46.849%0.48526%0.257SS..SBendtrans-68.7-18176.500000113.4C62C62-G84 PolarHBondContact O-N 3.07Å
85E95.7Very high96.2Very high119 Ų11947.8 Ų47.856%0.55626%0.256SS*.SBendtrans-133.7124.5174.8-176.5173.9-159.400109K83 Q88K83-E85 WeakPolarHBondContact CB-O 3.4Å; K83-E85 PolarHBondContact O-N 2.98Å; E85-Q88 HydrophobicContact CB-CB 4.17Å; E85-Q88 HydrophobicContact CG-CB 4.42Å; E85-Q88 WeakPolarHBondContact O-CB 3.26Å; E85-Q88 PolarHBondContact O-N 2.92Å; E85-Q88 PolarHBondContact OE2-NE2 2.92Å
86S92Very high96.2Very high79 Ų7944 Ų4455%0.55225%0.247SC*.THydrogen-bonded Turntrans-65139.7177.1176.20000110.8D17 Q88D17-S86 WeakPolarHBondContact OD1-CA 3.42Å; D17-S86 WeakPolarHBondContact OD1-CB 3.31Å; D17-S86 PolarHBondContact OD1-OG 3.16Å; S86-Q88 PolarHBondContact O-N 2.9Å
87G90.6Very high96Very high39 Ų3953.5 Ų53.540%0.40228%0.281SS..THydrogen-bonded Turntrans71.29.9179.900000114.8R16 S89R16-G87 WeakPolarHBondContact O-CA 3.44Å; R16-G87 PolarHBondContact O-N 2.87Å; G87-S89 PolarHBondContact O-N 2.93Å
88Q92.4Very high95.7Very high26 Ų2657 Ų5712%0.12131%0.31CS..  trans-76.1118.8176.4-172.5175.668.700110.6H61 K83 E85 S86 W90H61-Q88 PolarHBondContact CD2-OE1 3.32Å; H61-Q88 VanDerWaalsContact CG-CD 3.45Å; K83-Q88 WeakPolarHBondContact CE-O 3.38Å; K83-Q88 PolarHBondContact NZ-O 2.99Å; E85-Q88 HydrophobicContact CB-CB 4.17Å; E85-Q88 HydrophobicContact CG-CB 4.42Å; E85-Q88 WeakPolarHBondContact O-CB 3.26Å; E85-Q88 PolarHBondContact O-N 2.92Å; E85-Q88 PolarHBondContact OE2-NE2 2.92Å; S86-Q88 PolarHBondContact O-N 2.9Å; Q88-W90 VanDerWaalsContact O-CD1 3.3Å
89S92.1Very high95.4Very high52 Ų5265.3 Ų65.336%0.36435%0.345SS..  trans-75134.8178-165.90000112.3G87 P91 E114G87-S89 PolarHBondContact O-N 2.93Å; S89-P91 WeakPolarHBondContact O-CD 3.26Å; S89-E114 WeakPolarHBondContact CB-OE1 3.5Å; S89-E114 PolarHBondContact OG-OE1 2.83Å
90W95.2Very high95.3Very high7 Ų768 Ų683%0.02736%0.359CS..  trans-11094.5179.2-77.649.2000110.5W12 V19 L59 F60 H61 I63 Q88 R92 L93W12-W90 WeakPolarHBondContact CH2-O 3.47Å; W12-W90 HydrophobicContact CZ3-CB 4.25Å; V19-W90 HydrophobicContact CG2-CD2 3.74Å; V19-W90 HydrophobicContact CG2-CE3 4.02Å; V19-W90 HydrophobicContact CG2-CG 4.11Å; V19-W90 HydrophobicContact CG2-CH2 4.38Å; V19-W90 HydrophobicContact CG2-CZ2 4.16Å; V19-W90 HydrophobicContact CG2-CZ3 4.34Å; L59-W90 HydrophobicContact CB-CH2 3.91Å; L59-W90 HydrophobicContact CB-CZ3 4.1Å; L59-W90 HydrophobicContact CD2-CH2 4.45Å; L59-W90 HydrophobicContact CD2-CZ3 4.25Å; F60-W90 HydrophobicContact CB-CD2 4.44Å; F60-W90 HydrophobicContact CB-CE3 3.83Å; F60-W90 HydrophobicContact CB-CZ3 4Å; F60-W90 HydrophobicContact CD1-CD2 4.32Å; F60-W90 HydrophobicContact CD1-CG 4.35Å; H61-W90 HydrophobicContact CB-CH2 4.27Å; H61-W90 HydrophobicContact CB-CZ2 3.55Å; H61-W90 WeakPolarHBondContact O-CH2 3.14Å; H61-W90 WeakPolarHBondContact O-CZ2 3.23Å; I63-W90 HydrophobicContact CG2-CH2 4.14Å; I63-W90 HydrophobicContact CG2-CZ2 4.25Å; Q88-W90 VanDerWaalsContact O-CD1 3.3Å; W90-R92 PolarHBondContact O-N 3.45Å; W90-R92 VanDerWaalsContact O-N 3.14Å; W90-L93 HydrophobicContact CE3-CD1 4.21Å; W90-L93 HydrophobicContact CZ3-CD1 4.01Å
91P94.8Very high95.2Very high99 Ų9975.5 Ų75.564%0.64340%0.399SS*.SBendtrans-68.4-12.2177.328.8-37.2000113.4F60 S89F60-P91 VanDerWaalsContact CE1-CD 3.46Å; F60-P91 HydrophobicContact CE1-CG 3.84Å; F60-P91 HydrophobicContact CZ-CG 3.91Å; S89-P91 WeakPolarHBondContact O-CD 3.26Å
92R96.5Very high95.2Very high65 Ų6577 Ų7725%0.24541%0.405CS..  trans-159.5157.8173.260.8-178.3-174.8-73.71.8109.4W12 F60 W90 T94 K95W12-R92 VanDerWaalsContact CH2-C 3.49Å; F60-R92 HydrophobicContact CB-CG 4.39Å; F60-R92 WeakPolarHBondContact CB-O 3.46Å; F60-R92 HydrophobicContact CD2-CG 3.93Å; F60-R92 HydrophobicContact CG-CG 4.13Å; W90-R92 PolarHBondContact O-N 3.45Å; W90-R92 VanDerWaalsContact O-N 3.14Å; R92-T94 WeakPolarHBondContact CD-O 3.41Å; R92-T94 VanDerWaalsContact CG-O 3.3Å; R92-T94 WeakPolarHBondContact CG-O 3.49Å; R92-T94 PolarHBondContact NE-O 2.85Å; R92-K95 PolarHBondContact NE-O 2.91Å; R92-K95 PolarHBondContact NH2-O 3.18Å
93L97.8Very high95.2Very high2 Ų275 Ų751%0.0140%0.399CS..SBendtrans-75.5-35.7175.5-171.963.4000113.2W12 V19 I21 I57 L59 F60 W90 L103W12-L93 HydrophobicContact CB-CD2 4.05Å; W12-L93 HydrophobicContact CD2-CB 3.71Å; W12-L93 HydrophobicContact CD2-CD1 4.3Å; W12-L93 HydrophobicContact CD2-CD2 4.38Å; W12-L93 HydrophobicContact CD2-CG 4.36Å; W12-L93 HydrophobicContact CE3-CB 4.03Å; W12-L93 HydrophobicContact CE3-CD1 4.02Å; W12-L93 HydrophobicContact CG-CB 4.09Å; W12-L93 HydrophobicContact CG-CD2 3.96Å; W12-L93 HydrophobicContact CG-CG 4.45Å; W12-L93 HydrophobicContact CH2-CB 4.46Å; W12-L93 HydrophobicContact CZ2-CB 4.18Å; W12-L93 HydrophobicContact CZ3-CB 4.38Å; V19-L93 HydrophobicContact CG1-CD1 3.58Å; I21-L93 HydrophobicContact CD1-CD1 3.93Å; I21-L93 HydrophobicContact CD1-CD2 3.76Å; I21-L93 HydrophobicContact CD1-CG 4.41Å; I21-L93 HydrophobicContact CG1-CD1 4.16Å; I21-L93 HydrophobicContact CG1-CD2 3.91Å; I57-L93 HydrophobicContact CD1-CD2 3.87Å; I57-L93 HydrophobicContact CG2-CD2 4.28Å; I57-L93 HydrophobicContact CG2-CG 4.22Å; L59-L93 CarbonylContact C-O 3.51Å; L59-L93 WeakPolarHBondContact CA-O 3.28Å; L59-L93 HydrophobicContact CD2-CD1 4.16Å; L59-L93 HydrophobicContact CD2-CG 4.46Å; F60-L93 PolarHBondContact N-O 2.88Å; W90-L93 HydrophobicContact CE3-CD1 4.21Å; W90-L93 HydrophobicContact CZ3-CD1 4.01Å; L93-L103 HydrophobicContact CB-CD2 4.09Å; L93-L103 HydrophobicContact CD2-CD1 3.92Å; L93-L103 HydrophobicContact CD2-CD2 3.69Å; L93-L103 HydrophobicContact CD2-CG 4.44Å; L93-L103 HydrophobicContact CG-CD2 4.45Å
94T97.9Very high95.3Very high22 Ų2277.5 Ų77.514%0.13542%0.417CS..BIsolated β-bridgetrans-94146-169.752.80000112.7I57 D58 R92 E96 L100 L103I57-T94 HydrophobicContact CG2-CG2 3.96Å; D58-T94 CarbonylContact O-C 3.57Å; D58-T94 VanDerWaalsContact O-CA 3.29Å; D58-T94 WeakPolarHBondContact O-CA 3.26Å; R92-T94 WeakPolarHBondContact CD-O 3.41Å; R92-T94 VanDerWaalsContact CG-O 3.3Å; R92-T94 WeakPolarHBondContact CG-O 3.49Å; R92-T94 PolarHBondContact NE-O 2.85Å; T94-E96 WeakPolarHBondContact CB-O 3.16Å; T94-E96 PolarHBondContact O-N 3.46Å; T94-E96 PolarHBondContact OG1-O 3.2Å; T94-L100 HydrophobicContact CG2-CD1 3.69Å; T94-L100 HydrophobicContact CG2-CG 4.32Å; T94-L103 HydrophobicContact CG2-CD2 4.36Å
95K97.1Very high95.3Very high122 Ų12277.8 Ų77.853%0.5341%0.41SS..SBendtrans-54.9-53171.1-174.3177.5178.2-178.60111.5D58 R92D58-K95 HydrophobicContact CB-CB 4.16Å; D58-K95 PolarHBondContact O-N 3.42Å; R92-K95 PolarHBondContact NE-O 2.91Å; R92-K95 PolarHBondContact NH2-O 3.18Å
96E95.4Very high95.4Very high122 Ų12272.4 Ų72.457%0.5739%0.385SS*.SBendtrans-80.8153.9178.3-60-53142.100111.9T94 A98T94-E96 WeakPolarHBondContact CB-O 3.16Å; T94-E96 PolarHBondContact O-N 3.46Å; T94-E96 PolarHBondContact OG1-O 3.2Å; E96-A98 VanDerWaalsContact C-N 3.28Å
97R92.7Very high95.6Very high211 Ų21176.3 Ų76.380%0.79639%0.392SS*.SBendtrans-80-9.6178.1-68.9-178176.1-119.61113.6K99R97-K99 PolarHBondContact O-N 3.12Å
98A93.7Very high95.9Very high72 Ų7281.2 Ų81.260%0.59541%0.409SS*.PPolyproline II helixtrans-61.1128.4178.500000110E96E96-A98 VanDerWaalsContact C-N 3.28Å
99K92.1Very high96Very high206 Ų20683.2 Ų83.290%0.89642%0.421SS*.PPolyproline II helixtrans-76.8129.5179.8-67.7-173.3177.1-175.50110R97R97-K99 PolarHBondContact O-N 3.12Å
100L95.8Very high96Very high57 Ų5787.1 Ų87.130%0.29843%0.428SS..PPolyproline II helixtrans-83.7124.1169-57.7174.9000108.1T94 W102 L103T94-L100 HydrophobicContact CG2-CD1 3.69Å; T94-L100 HydrophobicContact CG2-CG 4.32Å; L100-W102 HydrophobicContact CB-CD2 4.34Å; L100-W102 HydrophobicContact CB-CZ2 4.42Å; L100-W102 HydrophobicContact CD1-CH2 4Å; L100-W102 HydrophobicContact CD1-CZ2 3.59Å; L100-W102 HydrophobicContact CG-CZ2 4.45Å; L100-W102 PolarHBondContact O-N 3.41Å; L100-L103 HydrophobicContact CB-CB 3.94Å; L100-L103 HydrophobicContact CD1-CD2 4.26Å; L100-L103 PolarHBondContact O-N 3.11Å
101N97.1Very high95.6Very high158 Ų15891.8 Ų91.885%0.84545%0.448SS*.THydrogen-bonded Turntrans-65-18.9-175.863.5-33.3000113.9
102W97.9Very high95.3Very high33 Ų3391.7 Ų91.713%0.12544%0.442CS..THydrogen-bonded Turntrans-97.7-6.2179.954.5-99000113.7P7 S9 A10 F23 N55 I57 L100P7-W102 HydrophobicContact CB-CB 4.12Å; P7-W102 VanDerWaalsContact CB-CD1 3.41Å; P7-W102 HydrophobicContact CB-CD2 3.88Å; P7-W102 HydrophobicContact CB-CG 3.56Å; P7-W102 HydrophobicContact CG-CB 4.12Å; P7-W102 HydrophobicContact CG-CG 3.75Å; S9-W102 CarbonylContact C-O 3.57Å; S9-W102 WeakPolarHBondContact CA-O 3.35Å; A10-W102 HydrophobicContact CB-CE3 3.96Å; A10-W102 HydrophobicContact CB-CZ3 3.91Å; A10-W102 PolarHBondContact N-O 3.07Å; F23-W102 HydrophobicContact CE1-CZ3 4.32Å; N55-W102 HydrophobicContact CB-CH2 3.78Å; N55-W102 HydrophobicContact CB-CZ2 4.16Å; N55-W102 HydrophobicContact CB-CZ3 4.21Å; N55-W102 VanDerWaalsContact ND2-CH2 3.31Å; N55-W102 WeakPolarHBondContact ND2-CH2 3.46Å; N55-W102 WeakPolarHBondContact ND2-CZ3 3.48Å; I57-W102 HydrophobicContact CD1-CH2 3.68Å; I57-W102 HydrophobicContact CD1-CZ3 4.12Å; I57-W102 HydrophobicContact CG1-CH2 3.55Å; I57-W102 HydrophobicContact CG1-CZ2 4.31Å; I57-W102 HydrophobicContact CG1-CZ3 4.46Å; L100-W102 HydrophobicContact CB-CD2 4.34Å; L100-W102 HydrophobicContact CB-CZ2 4.42Å; L100-W102 HydrophobicContact CD1-CH2 4Å; L100-W102 HydrophobicContact CD1-CZ2 3.59Å; L100-W102 HydrophobicContact CG-CZ2 4.45Å; L100-W102 PolarHBondContact O-N 3.41Å
103L98.5Very high94.8Very high31 Ų3189.2 Ų89.216%0.16243%0.433CS..EExtended strand (participates in β ladder)trans-108.9133.1-177-176.167.7000111A10 W12 L93 T94 L100A10-L103 HydrophobicContact CB-CD1 3.94Å; A10-L103 WeakPolarHBondContact O-CA 3.29Å; W12-L103 HydrophobicContact CB-CD1 4.42Å; W12-L103 HydrophobicContact CG-CD1 4.36Å; L93-L103 HydrophobicContact CB-CD2 4.09Å; L93-L103 HydrophobicContact CD2-CD1 3.92Å; L93-L103 HydrophobicContact CD2-CD2 3.69Å; L93-L103 HydrophobicContact CD2-CG 4.44Å; L93-L103 HydrophobicContact CG-CD2 4.45Å; T94-L103 HydrophobicContact CG2-CD2 4.36Å; L100-L103 HydrophobicContact CB-CB 3.94Å; L100-L103 HydrophobicContact CD1-CD2 4.26Å; L100-L103 PolarHBondContact O-N 3.11Å
104S98.2Very high94.1Very high58 Ų5894.3 Ų94.341%0.40646%0.456SS..EExtended strand (participates in β ladder)trans-139.6161.6178.857.80000112.1A10 K11 W12A10-S104 PolarHBondContact O-N 2.85Å; A10-S104 PolarHBondContact O-OG 2.93Å; K11-S104 CarbonylContact C-O 3.47Å; K11-S104 VanDerWaalsContact CA-O 3.23Å; K11-S104 WeakPolarHBondContact CA-O 3.16Å; W12-S104 PolarHBondContact N-O 2.75Å
105V98.1Very high93.3Very high53 Ų53100.2 Ų100.232%0.32149%0.487SS..EExtended strand (participates in β ladder)trans-76.2137.4174.4176.30000109.1W12 F107 W110W12-V105 HydrophobicContact CZ2-CG2 4.42Å; W12-V105 WeakPolarHBondContact O-CA 3.28Å; V105-F107 HydrophobicContact CB-CE1 4.31Å; V105-F107 HydrophobicContact CB-CE2 4.11Å; V105-F107 HydrophobicContact CB-CZ 4Å; V105-F107 HydrophobicContact CG1-CD1 4.1Å; V105-F107 HydrophobicContact CG1-CE1 3.96Å; V105-F107 HydrophobicContact CG1-CE2 4.48Å; V105-F107 HydrophobicContact CG1-CG 4.42Å; V105-F107 HydrophobicContact CG1-CZ 4.17Å; V105-F107 PolarHBondContact O-N 3.43Å; V105-W110 HydrophobicContact CG1-CB 4.45Å
106D98Very high92.3Very high7 Ų796.5 Ų96.54%0.03747%0.473CS..  trans-83.489.1170.3-169.2-8.2000110.8K11 W12 Y13 N108 N109 W110K11-D106 HydrophobicContact CB-CB 3.85Å; W12-D106 PolarHBondContact O-N 2.52Å; Y13-D106 HydrophobicContact CD1-CB 3.79Å; Y13-D106 HydrophobicContact CG-CB 4.49Å; D106-N108 PolarHBondContact O-N 2.75Å; D106-N108 WeakPolarHBondContact OD1-CB 3.27Å; D106-N108 PolarHBondContact OD1-N 3.3Å; D106-N108 VanDerWaalsContact OD1-N 3.1Å; D106-N109 PolarHBondContact O-N 2.85Å; D106-N109 PolarHBondContact OD1-N 3.35Å; D106-N109 PolarHBondContact OD2-ND2 3.1Å; D106-W110 VanDerWaalsContact O-CB 3.27Å; D106-W110 WeakPolarHBondContact O-CB 3.42Å; D106-W110 PolarHBondContact O-N 2.81Å
107F96.5Very high91.2Very high160 Ų16093.5 Ų93.570%0.70247%0.466SS*.THydrogen-bonded Turntrans-67.4-16.3179.3-67.5-70.5000114.3V105V105-F107 HydrophobicContact CB-CE1 4.31Å; V105-F107 HydrophobicContact CB-CE2 4.11Å; V105-F107 HydrophobicContact CB-CZ 4Å; V105-F107 HydrophobicContact CG1-CD1 4.1Å; V105-F107 HydrophobicContact CG1-CE1 3.96Å; V105-F107 HydrophobicContact CG1-CE2 4.48Å; V105-F107 HydrophobicContact CG1-CG 4.42Å; V105-F107 HydrophobicContact CG1-CZ 4.17Å; V105-F107 PolarHBondContact O-N 3.43Å
108N95.9Very high90.2Very high143 Ų14389.8 Ų89.877%0.76546%0.462SS*.THydrogen-bonded Turntrans-74.4-34.9177-66.8-18.3000111.3D106D106-N108 PolarHBondContact O-N 2.75Å; D106-N108 WeakPolarHBondContact OD1-CB 3.27Å; D106-N108 PolarHBondContact OD1-N 3.3Å; D106-N108 VanDerWaalsContact OD1-N 3.1Å
109N93.8Very high89.2Confident68 Ų6893.3 Ų93.336%0.36447%0.466SS..THydrogen-bonded Turntrans-103-12.8-179.2-71.7-58.7000113.2Y13 R15 D106Y13-N109 HydrophobicContact CD1-CB 3.54Å; Y13-N109 HydrophobicContact CD2-CB 3.97Å; Y13-N109 HydrophobicContact CE1-CB 3.44Å; Y13-N109 VanDerWaalsContact CE1-CB 3.44Å; Y13-N109 HydrophobicContact CE2-CB 3.89Å; Y13-N109 HydrophobicContact CG-CB 3.79Å; R15-N109 PolarHBondContact NH1-O 2.89Å; R15-N109 PolarHBondContact NH2-O 2.69Å; D106-N109 PolarHBondContact O-N 2.85Å; D106-N109 PolarHBondContact OD1-N 3.35Å; D106-N109 PolarHBondContact OD2-ND2 3.1Å
110W92.1Very high88.2Confident134 Ų13487 Ų8751%0.50844%0.442SS..  trans-62.6138.9179.1-179.969.6000111.8V105 D106V105-W110 HydrophobicContact CG1-CB 4.45Å; D106-W110 VanDerWaalsContact O-CB 3.27Å; D106-W110 WeakPolarHBondContact O-CB 3.42Å; D106-W110 PolarHBondContact O-N 2.81Å
111K88Confident87Confident104 Ų10485.9 Ų85.945%0.45244%0.436SS..  trans-143.6147.7177.3-70.4-168.1174-167.60109.2W113K111-W113 VanDerWaalsContact C-N 3.32Å; K111-W113 PolarHBondContact O-N 3.01Å
112D88.1Confident85.9Confident98 Ų9880.9 Ų80.952%0.52441%0.413SS..  trans-85.178.8168.9-162.6-5.7000109.2E114D112-E114 PolarHBondContact O-N 2.95Å
113W86.4Confident84.9Confident13 Ų1384 Ų845%0.04943%0.432CS..G310 helixtrans-78.7-4.8-169.957.1-95.4000113.8D14 R15 R16 K111 D115 D116D14-W113 PolarHBondContact OD1-NE1 2.82Å; D14-W113 PolarHBondContact OD2-NE1 3.29Å; R15-W113 VanDerWaalsContact C-CE2 3.47Å; R16-W113 VanDerWaalsContact CA-CE3 3.42Å; R16-W113 VanDerWaalsContact CA-CZ3 3.47Å; R16-W113 HydrophobicContact CB-CD2 4.26Å; R16-W113 HydrophobicContact CB-CE3 3.64Å; R16-W113 HydrophobicContact CB-CZ3 3.85Å; R16-W113 HydrophobicContact CG-CE3 4.15Å; R16-W113 HydrophobicContact CG-CZ3 3.93Å; R16-W113 VanDerWaalsContact N-CD2 3.35Å; K111-W113 VanDerWaalsContact C-N 3.32Å; K111-W113 PolarHBondContact O-N 3.01Å; W113-D115 PolarHBondContact O-N 2.91Å; W113-D116 WeakPolarHBondContact CA-OD2 3.42Å; W113-D116 VanDerWaalsContact CB-OD2 3.3Å; W113-D116 WeakPolarHBondContact CB-OD2 3.48Å; W113-D116 WeakPolarHBondContact O-CB 3.32Å; W113-D116 PolarHBondContact O-N 2.83Å
114E82.2Confident83.8Confident108 Ų10884.2 Ų84.251%0.50543%0.432SS..G310 helixtrans-65.6-28.1177.9-66.1-175.3-164.500111.4S89 D112S89-E114 WeakPolarHBondContact CB-OE1 3.5Å; S89-E114 PolarHBondContact OG-OE1 2.83Å; D112-E114 PolarHBondContact O-N 2.95Å
115D80.8Confident82.7Confident147 Ų14784.9 Ų84.979%0.78643%0.431SS*.G310 helixtrans-99.64.9177.5-70.2-24.4000113.6W113W113-D115 PolarHBondContact O-N 2.91Å
116D78.2Confident81.8Confident44 Ų4491 Ų9124%0.23545%0.448CS..  trans-65.4145.6-177.5-82.5-11.2000112.3W113 D120 M121W113-D116 WeakPolarHBondContact CA-OD2 3.42Å; W113-D116 VanDerWaalsContact CB-OD2 3.3Å; W113-D116 WeakPolarHBondContact CB-OD2 3.48Å; W113-D116 WeakPolarHBondContact O-CB 3.32Å; W113-D116 PolarHBondContact O-N 2.83Å; D116-D120 HydrophobicContact CB-CB 4.25Å; D116-M121 WeakPolarHBondContact O-CE 3.41Å
117S72.1Confident80.8Confident58 Ų5895.1 Ų95.141%0.40647%0.466SS..  trans-76.6160.4174.777.10000112.4E119 D120 M121S117-E119 PolarHBondContact O-N 3.18Å; S117-D120 PolarHBondContact O-N 3.27Å; S117-D120 PolarHBondContact OG-N 3.39Å; S117-D120 PolarHBondContact OG-OD2 3.2Å; S117-M121 WeakPolarHBondContact O-CG 3.49Å; S117-M121 PolarHBondContact O-N 2.75Å
118D70.9Confident79.6Confident134 Ų13487.7 Ų87.772%0.71743%0.434SS*.Hα-helixtrans-59.4-27.9177.5-68.1-23.1000113.1M121 S122D118-M121 WeakPolarHBondContact OD1-CE 3.16Å; D118-S122 PolarHBondContact O-N 3.33Å
119E71.6Confident78.7Confident145 Ų14586.4 Ų86.468%0.67842%0.423SS*.Hα-helixtrans-71.7-42.6178.1-170.2171.3-176.700111.6S117 M121 S122 N123S117-E119 PolarHBondContact O-N 3.18Å; E119-M121 PolarHBondContact O-N 3.19Å; E119-S122 PolarHBondContact O-N 3.3Å; E119-S122 PolarHBondContact O-OG 3.06Å; E119-N123 PolarHBondContact O-N 2.69Å
120D73Confident77.9Confident75 Ų7588.6 Ų88.640%0.40143%0.433SS..Hα-helixtrans-61.8-34176.6-67.9-58.5000112D116 S117D116-D120 HydrophobicContact CB-CB 4.25Å; S117-D120 PolarHBondContact O-N 3.27Å; S117-D120 PolarHBondContact OG-N 3.39Å; S117-D120 PolarHBondContact OG-OD2 3.2Å
121M69.8Low76.9Confident33 Ų3383.1 Ų83.116%0.16341%0.413CS..Hα-helixtrans-66.5-45.7175.3-63.9-173.7-129.900112.1R16 D116 S117 D118 E119 N123 F124 D125R16-M121 VanDerWaalsContact NH1-CE 3.32Å; R16-M121 PolarHBondContact NH1-SD 2.97Å; D116-M121 WeakPolarHBondContact O-CE 3.41Å; S117-M121 WeakPolarHBondContact O-CG 3.49Å; S117-M121 PolarHBondContact O-N 2.75Å; D118-M121 WeakPolarHBondContact OD1-CE 3.16Å; E119-M121 PolarHBondContact O-N 3.19Å; M121-N123 VanDerWaalsContact C-N 3.28Å; M121-N123 PolarHBondContact O-N 3.1Å; M121-F124 PolarHBondContact O-N 2.7Å; M121-D125 PolarHBondContact O-N 3.28Å
122S74.3Confident75.8Confident52 Ų5281.7 Ų81.736%0.36441%0.41SS..Hα-helixtrans-61.2-34.8-176.775.50000113.4D118 E119 R126D118-S122 PolarHBondContact O-N 3.33Å; E119-S122 PolarHBondContact O-N 3.3Å; E119-S122 PolarHBondContact O-OG 3.06Å; S122-R126 PolarHBondContact O-N 2.85Å
123N76.9Confident74.7Confident100 Ų10083.3 Ų83.354%0.53542%0.419SS..Hα-helixtrans-69.3-36.6176.6-79.8-23.5000112.1E119 M121 F127E119-N123 PolarHBondContact O-N 2.69Å; M121-N123 VanDerWaalsContact C-N 3.28Å; M121-N123 PolarHBondContact O-N 3.1Å; N123-F127 PolarHBondContact O-N 3.1Å
124F74.5Confident73.3Confident34 Ų3486.6 Ų86.615%0.14944%0.436CS..Hα-helixtrans-72.5-37.9177.2172.5-95.4000112.2R15 Y18 F20 M121 R126 F127 S128R15-F124 HydrophobicContact CB-CD1 4.49Å; R15-F124 HydrophobicContact CB-CE1 3.96Å; R15-F124 HydrophobicContact CB-CE2 4.17Å; R15-F124 HydrophobicContact CB-CZ 3.77Å; R15-F124 HydrophobicContact CG-CD2 4.01Å; R15-F124 HydrophobicContact CG-CE1 4.28Å; R15-F124 HydrophobicContact CG-CE2 3.61Å; R15-F124 HydrophobicContact CG-CZ 3.75Å; Y18-F124 AromaticContact CD2-CE1 3.77Å; Y18-F124 HydrophobicContact CD2-CE1 3.77Å; Y18-F124 HydrophobicContact CD2-CZ 4.04Å; Y18-F124 HydrophobicContact CE2-CE1 4.44Å; Y18-F124 HydrophobicContact CG-CZ 4.45Å; F20-F124 AromaticContact CE2-CE2 3.54Å; F20-F124 HydrophobicContact CE2-CE2 3.54Å; F20-F124 AromaticContact CE2-CZ 3.44Å; F20-F124 HydrophobicContact CE2-CZ 3.44Å; F20-F124 VanDerWaalsContact CE2-CZ 3.44Å; F20-F124 AromaticContact CZ-CE2 3.47Å; F20-F124 HydrophobicContact CZ-CE2 3.47Å; F20-F124 VanDerWaalsContact CZ-CE2 3.47Å; F20-F124 AromaticContact CZ-CZ 3.4Å; F20-F124 HydrophobicContact CZ-CZ 3.4Å; F20-F124 VanDerWaalsContact CZ-CZ 3.4Å; M121-F124 PolarHBondContact O-N 2.7Å; F124-R126 VanDerWaalsContact C-N 3.28Å; F124-R126 PolarHBondContact O-N 3.49Å; F124-F127 HydrophobicContact CE2-CD1 4.47Å; F124-F127 WeakPolarHBondContact O-CB 3.3Å; F124-F127 PolarHBondContact O-N 3.25Å; F124-F127 VanDerWaalsContact O-N 3.12Å; F124-S128 WeakPolarHBondContact CE1-OG 3.48Å; F124-S128 VanDerWaalsContact CZ-OG 3.26Å; F124-S128 WeakPolarHBondContact CZ-OG 3.46Å; F124-S128 PolarHBondContact O-N 3Å; F124-S128 PolarHBondContact O-OG 3.26Å; F124-S128 VanDerWaalsContact O-OG 3.11Å
125D75.7Confident71.8Confident73 Ų7385.1 Ų85.139%0.3945%0.449SS..Hα-helixtrans-58.6-43.8173.9-72.2-19.3000110.5M121 F127 S128 E129M121-D125 PolarHBondContact O-N 3.28Å; D125-F127 PolarHBondContact O-N 3.26Å; D125-S128 CarbonylContact O-C 3.55Å; D125-S128 WeakPolarHBondContact O-CB 3.22Å; D125-S128 PolarHBondContact O-N 2.83Å; D125-S128 VanDerWaalsContact O-N 3.14Å; D125-E129 WeakPolarHBondContact O-CG 3.46Å; D125-E129 PolarHBondContact O-N 2.77Å
126R79.2Confident70Confident182 Ų18280.4 Ų80.469%0.68744%0.436SS*.Hα-helixtrans-59.4-41.4173-75.8179.4178.1-141.90.6113.5S122 F124 S128 E129 M130S122-R126 PolarHBondContact O-N 2.85Å; F124-R126 VanDerWaalsContact C-N 3.28Å; F124-R126 PolarHBondContact O-N 3.49Å; R126-S128 VanDerWaalsContact C-N 3.32Å; R126-E129 PolarHBondContact O-N 3.3Å; R126-M130 WeakPolarHBondContact O-CB 3.3Å; R126-M130 PolarHBondContact O-N 2.83Å
127F77.8Confident68.7Low93 Ų9387 Ų8741%0.40847%0.471SS..Hα-helixtrans-63.8-40.8175.3175.2-99000111.6N123 F124 D125 M130 M131N123-F127 PolarHBondContact O-N 3.1Å; F124-F127 HydrophobicContact CE2-CD1 4.47Å; F124-F127 WeakPolarHBondContact O-CB 3.3Å; F124-F127 PolarHBondContact O-N 3.25Å; F124-F127 VanDerWaalsContact O-N 3.12Å; D125-F127 PolarHBondContact O-N 3.26Å; F127-M130 PolarHBondContact O-N 2.89Å; F127-M131 HydrophobicContact CE1-CG 4.21Å; F127-M131 HydrophobicContact CZ-CG 4.22Å; F127-M131 PolarHBondContact O-N 3.29Å
128S71.6Confident67.3Low4 Ų492 Ų923%0.02849%0.488CS..Hα-helixtrans-67.2-37.8178-62.30000112K69 F124 D125 R126 M131 N132K69-S128 PolarHBondContact NZ-O 2.88Å; F124-S128 WeakPolarHBondContact CE1-OG 3.48Å; F124-S128 VanDerWaalsContact CZ-OG 3.26Å; F124-S128 WeakPolarHBondContact CZ-OG 3.46Å; F124-S128 PolarHBondContact O-N 3Å; F124-S128 PolarHBondContact O-OG 3.26Å; F124-S128 VanDerWaalsContact O-OG 3.11Å; D125-S128 CarbonylContact O-C 3.55Å; D125-S128 WeakPolarHBondContact O-CB 3.22Å; D125-S128 PolarHBondContact O-N 2.83Å; D125-S128 VanDerWaalsContact O-N 3.14Å; R126-S128 VanDerWaalsContact C-N 3.32Å; S128-M131 WeakPolarHBondContact O-CB 3.36Å; S128-M131 PolarHBondContact O-N 2.73Å; S128-N132 PolarHBondContact O-N 2.81Å
129E75.6Confident66.2Low116 Ų11693.8 Ų93.854%0.54250%0.498SS..Hα-helixtrans-64.3-45.5170.2-75.1-178.8170.900111.7D125 R126 M131 N132 N133D125-E129 WeakPolarHBondContact O-CG 3.46Å; D125-E129 PolarHBondContact O-N 2.77Å; R126-E129 PolarHBondContact O-N 3.3Å; E129-M131 PolarHBondContact O-N 3.47Å; E129-N132 VanDerWaalsContact O-CA 3.32Å; E129-N132 WeakPolarHBondContact O-CA 3.47Å; E129-N132 WeakPolarHBondContact O-CB 3.41Å; E129-N132 PolarHBondContact O-N 2.72Å; E129-N133 PolarHBondContact O-N 2.72Å; E129-N133 PolarHBondContact O-OD1 3.2Å
130M77.6Confident64.8Low114 Ų11491.6 Ų91.656%0.56249%0.494SS*.Hα-helixtrans-58.5-38.5176.1-167179.6-171.400111.5R126 F127 N132 N133 M134R126-M130 WeakPolarHBondContact O-CB 3.3Å; R126-M130 PolarHBondContact O-N 2.83Å; F127-M130 PolarHBondContact O-N 2.89Å; M130-N132 VanDerWaalsContact C-N 3.3Å; M130-N132 PolarHBondContact O-N 3.41Å; M130-N133 PolarHBondContact O-N 2.9Å; M130-M134 HydrophobicContact CE-CE 3.84Å; M130-M134 HydrophobicContact CE-SD 4.29Å; M130-M134 HydrophobicContact CG-SD 4.13Å; M130-M134 PolarHBondContact O-N 3.48Å; M130-M134 VanDerWaalsContact O-N 3.12Å
131M71.1Confident63.5Low19 Ų1995.6 Ų95.69%0.09452%0.515CS..Hα-helixtrans-67.3-25.3170.9-75.1-77.6-74.700113.5K69 K71 L78 F127 S128 E129K69-M131 VanDerWaalsContact NZ-C 3.26Å; K71-M131 HydrophobicContact CB-CE 3.71Å; K71-M131 HydrophobicContact CB-SD 4.31Å; K71-M131 HydrophobicContact CD-CE 4.06Å; K71-M131 HydrophobicContact CD-SD 3.52Å; K71-M131 VanDerWaalsContact CD-SD 3.52Å; L78-M131 HydrophobicContact CD2-CE 3.86Å; L78-M131 HydrophobicContact CG-CE 4.4Å; F127-M131 HydrophobicContact CE1-CG 4.21Å; F127-M131 HydrophobicContact CZ-CG 4.22Å; F127-M131 PolarHBondContact O-N 3.29Å; S128-M131 WeakPolarHBondContact O-CB 3.36Å; S128-M131 PolarHBondContact O-N 2.73Å; E129-M131 PolarHBondContact O-N 3.47Å
132N64.5Low62.5Low73 Ų73101.1 Ų101.139%0.3955%0.545SS..Hα-helixtrans-71.6-40.1172.7-82.8-37.5000110.4K69 S128 E129 M130K69-N132 WeakPolarHBondContact CD-OD1 3.06Å; K69-N132 VanDerWaalsContact CE-OD1 3.24Å; K69-N132 WeakPolarHBondContact CE-OD1 3.32Å; K69-N132 VanDerWaalsContact NZ-CA 3.33Å; K69-N132 PolarHBondContact NZ-OD1 3.36Å; S128-N132 PolarHBondContact O-N 2.81Å; E129-N132 VanDerWaalsContact O-CA 3.32Å; E129-N132 WeakPolarHBondContact O-CA 3.47Å; E129-N132 WeakPolarHBondContact O-CB 3.41Å; E129-N132 PolarHBondContact O-N 2.72Å; M130-N132 VanDerWaalsContact C-N 3.3Å; M130-N132 PolarHBondContact O-N 3.41Å
133N65.1Low61Low133 Ų133104.2 Ų104.271%0.71156%0.563SS**Hα-helixtrans-80.6-21.5-174.1-72.980.2000114E129 M130 G135E129-N133 PolarHBondContact O-N 2.72Å; E129-N133 PolarHBondContact O-OD1 3.2Å; M130-N133 PolarHBondContact O-N 2.9Å; N133-G135 VanDerWaalsContact C-N 3.29Å; N133-G135 PolarHBondContact O-N 3.48Å
134M57.2Low59.3Low82 Ų82108.3 Ų108.340%0.40458%0.579SS.*THydrogen-bonded Turntrans-84.58.7178.5-11084.2166.200114.8M130 G136 V140M130-M134 HydrophobicContact CE-CE 3.84Å; M130-M134 HydrophobicContact CE-SD 4.29Å; M130-M134 HydrophobicContact CG-SD 4.13Å; M130-M134 PolarHBondContact O-N 3.48Å; M130-M134 VanDerWaalsContact O-N 3.12Å; M134-G136 VanDerWaalsContact C-N 3.32Å; M134-G136 PolarHBondContact O-N 3.18Å; M134-V140 HydrophobicContact CE-CG2 3.85Å
135G50.3Low58Low76 Ų76113.2 Ų113.278%0.78461%0.612SS**  trans-84.810.2-176.800000115.9N133N133-G135 VanDerWaalsContact C-N 3.29Å; N133-G135 PolarHBondContact O-N 3.48Å
136G43.9Very low56.3Low49 Ų49117.1 Ų117.151%0.50563%0.633SS.*SBendtrans-119.2137.6174.900000110.7M134 E138M134-G136 VanDerWaalsContact C-N 3.32Å; M134-G136 PolarHBondContact O-N 3.18Å; G136-E138 PolarHBondContact O-N 2.68Å
137D50.7Low54.8Low182 Ų182111.5 Ų111.597%0.97363%0.631SS**SBendtrans-62.368.8172.4-77.1-41.2000111.7
138E43.3Very low53.2Low163 Ų163112 Ų11276%0.76265%0.652SS**  trans-134116.7172.2-61.3-170.6-165.500108.4G136 V140G136-E138 PolarHBondContact O-N 2.68Å; E138-V140 PolarHBondContact O-N 3.37Å
139D46.8Very low51.8Low172 Ų172119.3 Ų119.392%0.9269%0.691SS**  trans-48.389.3162.9-71.5-51.7000108.7D141D139-D141 VanDerWaalsContact C-N 3.26Å; D139-D141 PolarHBondContact O-N 3.36Å
140V42.2Very low50.6Low98 Ų98120.3 Ų120.359%0.59470%0.7SS**  trans-73.293168.2-75.70000106.5M134 E138 L142M134-V140 HydrophobicContact CE-CG2 3.85Å; E138-V140 PolarHBondContact O-N 3.37Å; V140-L142 PolarHBondContact O-N 3.31Å
141D46Very low48.9Very low159 Ų159121.7 Ų121.785%0.8571%0.71SS**  trans-45.1107.5162.2-125.2-12.6000107.1D139D139-D141 VanDerWaalsContact C-N 3.26Å; D139-D141 PolarHBondContact O-N 3.36Å
142L48.6Very low47.8Very low150 Ų150125.6 Ų125.679%0.78574%0.739SS**  trans-55.2128.9170.9-74155.2000106.1V140 E144V140-L142 PolarHBondContact O-N 3.31Å; L142-E144 PolarHBondContact O-N 3.32Å
143P41.8Very low47Very low117 Ų117131.2 Ų131.276%0.7676%0.763SS**  trans-59.6109.9165.123.6-29.6000106.9V145P143-V145 PolarHBondContact O-N 3.19Å
144E41.8Very low46.2Very low185 Ų185132.3 Ų132.386%0.86477%0.769SS**  trans-48.6106.9168-159.9171.1-167.800106.1L142 D146L142-E144 PolarHBondContact O-N 3.32Å; E144-D146 PolarHBondContact O-N 2.67Å
145V46.7Very low45.8Very low138 Ų138133.9 Ų133.984%0.83679%0.788SS**  trans-66.597.3171.1-79.60000105.7P143 G147P143-V145 PolarHBondContact O-N 3.19Å; V145-G147 PolarHBondContact O-N 3.38Å
146D40.7Very low46Very low155 Ų155137.2 Ų137.283%0.82979%0.788SS**  trans-42.2123.9176.2-164.211.5000109.3E144 A148E144-D146 PolarHBondContact O-N 2.67Å; D146-A148 PolarHBondContact O-N 3.27Å; D146-A148 VanDerWaalsContact O-N 3.08Å
147G48Very low46.6Very low63 Ų63141.4 Ų141.465%0.64980%0.798SS**  trans-59.7112.2-177.900000109.8V145 D149V145-G147 PolarHBondContact O-N 3.38Å; G147-D149 PolarHBondContact O-N 3.14Å
148A44.7Very low47.2Very low103 Ų103142.1 Ų142.185%0.85180%0.796SS**  trans-84.8109.7159.200000107.6D146D146-A148 PolarHBondContact O-N 3.27Å; D146-A148 VanDerWaalsContact O-N 3.08Å
149D42.5Very low47.8Very low159 Ų159143.1 Ų143.185%0.8580%0.798SS**  trans-40134177.3-82-45.2000115G147G147-D149 PolarHBondContact O-N 3.14Å
150D49.5Very low49Very low137 Ų137143.1 Ų143.173%0.73380%0.795SS**  trans-12.7119131.7-170.523.7000116
151D42.4Very low50.4Low142 Ų142144.2 Ų144.276%0.75980%0.804SS**  trans-174.4105.3130.7-106.5-28.6000110.4
152S47.9Very low51.2Low101 Ų101144.5 Ų144.571%0.70681%0.805SS**  163.3100.511469.40000113.5
153Q46.5Very low52.1Low191 Ų191145.6 Ų145.689%0.89381%0.811SS**  67.5107.4128.4-61.4-178.6-1.800120.7
154D47.8Very low53.3Low156 Ų156152.8 Ų152.883%0.83483%0.834SS**  trans-52.1130.4148.2-171.310.3000112.5
155S50Low53.9Low115 Ų115151.2 Ų151.280%0.80483%0.833SS**  trans-161.8102.9144.8-165.30000110.4
156D54.3Low54.2Low146 Ų146151.9 Ų151.978%0.78183%0.833SS**  trans-36.7136.6146.1-16512.3000112.1
157D56.4Low55Low137 Ų137151.7 Ų151.773%0.73383%0.833SS**  trans147.577.7149.1-159.914.9000113.5
158E62.2Low55.4Low198 Ų198156.9 Ų156.993%0.92584%0.844SS**  trans-117.380158.2-81.5-95.6144.700109
159K55.9Low56.1Low184 Ų184160.3 Ų160.380%0.884%0.843SS**  trans-11.4114.3158.9-166.8170.3-177.2179.40116.6
160M72.1Confident57Low172 Ų172160.4 Ų160.485%0.84784%0.843SS**PPolyproline II helixtrans-58.3139.3166.8-68.5-176.2-12400111.5
161P73.2Confident57.5Low121 Ų121162.1 Ų162.179%0.78685%0.851SS**PPolyproline II helixtrans-75.6135.5175.629.2-32.4000111.7
162D62.7Low58.7Low164 Ų164163.6 Ų163.688%0.87786%0.858SS**PPolyproline II helixtrans-68.3129.3170-74.9-37.8000110
163L67.9Low59.6Low173 Ų173168.8 Ų168.891%0.90687%0.87SS**  trans-90.2114.7171.4-76.5160.5000108.8
164E65.9Low60.8Low269 Ų269166.8 Ų166.8100%1.25787%0.868SS**  trans-70.80161.6-78-172.5155.300112

Retrieved 164 of 164 residues in 30.6 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).