A0A087Y913_POEFO Loading...

Nuclear cap-binding protein subunit 2

Component of the cap-binding complex (CBC), which binds co-transcriptionally to the 5' cap of pre-mRNAs and is involved in various processes such as pre-mRNA splicing, translation regulation, nonsense-mediated mRNA decay, RNA-mediated gene silencing (RNAi) by microRNAs (miRNAs) and mRNA export. The CBC complex is involved in mRNA export from the nucleus, leading to the recruitment of the mRNA export machinery to the 5' end of mRNA and to mRNA export in a 5' to 3' direction through the nuclear pore. The CBC complex is also involved in mediating U snRNA and intronless mRNAs export from the nucleus. The CBC complex is essential for a pioneer round of mRNA translation, before steady state translation when the CBC complex is replaced by cytoplasmic cap-binding protein eIF4E. The pioneer round of mRNA translation mediated by the CBC complex plays a central role in nonsense-mediated mRNA decay (NMD), NMD only taking place in mRNAs bound to the CBC complex, but not on eIF4E-bound mRNAs. The CBC complex enhances NMD in mRNAs containing at least one exon-junction complex (EJC), promoting the interaction between upf1 and upf2. The CBC complex is also involved in 'failsafe' NMD, which is independent of the EJC complex, while it does not participate in Staufen-mediated mRNA decay (SMD). During cell proliferation, the CBC complex is also involved in microRNAs (miRNAs) biogenesis via its interaction with srrt/ars2, thereby being required for miRNA-mediated RNA interference. The CBC complex also acts as a negative regulator of parn, thereby acting as an inhibitor of mRNA deadenylation. In the CBC complex, ncbp2/cbp20 recognizes and binds capped RNAs (m7GpppG-capped RNA) but requires ncbp1/cbp80 to stabilize the movement of its N-terminal loop and lock the CBC into a high affinity cap-binding state with the cap structure. The conventional cap-binding complex with NCBP2 binds both small nuclear RNA (snRNA) and messenger (mRNA) and is involved in their export from the nucleus.

AlphaFold DB , UniProt , Accession A0A087Y913, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 167 aa.

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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
1S50.5Low49.6Very low149 Ų149115.6 Ų115.6100%1.04268%0.679SS**  0-44.70-143.60000112.5T3S1-T3 PolarHBondContact O-N 3.45Å
2S55.1Low50Low96 Ų96116.5 Ų116.567%0.67168%0.678SS**Hα-helixtrans-69.6-28.9-176.8-42.10000115.8S5 V6S2-S5 PolarHBondContact O-N 3.32Å; S2-V6 WeakPolarHBondContact O-CG2 3.45Å; S2-V6 PolarHBondContact O-N 3.3Å
3T48.3Very low51Low109 Ų109112.5 Ų112.567%0.66966%0.661SS**Hα-helixtrans-73.6-24.7-178.77.30000114.3S1 K7S1-T3 PolarHBondContact O-N 3.45Å; T3-K7 WeakPolarHBondContact O-CG 3.38Å
4M47.1Very low53.2Low147 Ų147107.7 Ų107.772%0.72463%0.631SS**Hα-helixtrans-78.8-36.1172.8-82.5-132.4-110.500112V6 K7 L8M4-V6 PolarHBondContact O-N 3.03Å; M4-K7 PolarHBondContact O-N 3.06Å; M4-L8 WeakPolarHBondContact O-CD1 3.26Å; M4-L8 PolarHBondContact O-N 3.49Å
5S50.2Low55.6Low71 Ų71105.9 Ų105.950%0.49763%0.626SS.*Hα-helixtrans-62.2-40.1177.4177.70000112.6S2 N9S2-S5 PolarHBondContact O-N 3.32Å; S5-N9 PolarHBondContact O-N 3.08Å
6V50.3Low57.6Low104 Ų104107.9 Ų107.963%0.6362%0.621SS**Hα-helixtrans-68.7-35.4176.2-178.40000112.1S2 M4S2-V6 WeakPolarHBondContact O-CG2 3.45Å; S2-V6 PolarHBondContact O-N 3.3Å; M4-V6 PolarHBondContact O-N 3.03Å
7K48Very low59.7Low152 Ų152103.8 Ų103.866%0.66160%0.596SS**Hα-helixtrans-74-31.7178.6-72.7-173.9179.5-1730113.2T3 M4T3-K7 WeakPolarHBondContact O-CG 3.38Å; M4-K7 PolarHBondContact O-N 3.06Å
8L47.9Very low61.7Low104 Ų104103.9 Ų103.955%0.54559%0.59SS.*Hα-helixtrans-67.9-36.2173-99.9105.8000112.5M4 A10 L11 N12M4-L8 WeakPolarHBondContact O-CD1 3.26Å; M4-L8 PolarHBondContact O-N 3.49Å; L8-A10 VanDerWaalsContact C-N 3.3Å; L8-A10 PolarHBondContact O-N 3.29Å; L8-L11 PolarHBondContact O-N 2.66Å; L8-N12 PolarHBondContact O-N 2.66Å
9N47.8Very low63.4Low110 Ų110100.3 Ų100.359%0.58857%0.57SS**Hα-helixtrans-65.2-32.7177.1-76.4-10.7000113S5 L11 N12S5-N9 PolarHBondContact O-N 3.08Å; N9-L11 VanDerWaalsContact C-N 3.31Å; N9-L11 PolarHBondContact O-N 2.87Å; N9-N12 PolarHBondContact O-N 3.34Å
10A50.1Low65Low78 Ų7896.7 Ų96.765%0.64555%0.552SS**Hα-helixtrans-72.4-22177.800000113.6L8L8-A10 VanDerWaalsContact C-N 3.3Å; L8-A10 PolarHBondContact O-N 3.29Å
11L50.7Low66.5Low152 Ų152101.2 Ų101.280%0.79657%0.568SS**Hα-helixtrans-89.8-12.1176.3-65.8172.9000113.2L8 N9L8-L11 PolarHBondContact O-N 2.66Å; N9-L11 VanDerWaalsContact C-N 3.31Å; N9-L11 PolarHBondContact O-N 2.87Å
12N54Low68.6Low126 Ų12699.8 Ų99.867%0.67454%0.541SS*.SBendtrans-101.24.5177.8-79-13.4000113.3L8 N9 D14L8-N12 PolarHBondContact O-N 2.66Å; N9-N12 PolarHBondContact O-N 3.34Å; N12-D14 PolarHBondContact O-N 3.44Å
13S63Low70.6Confident64 Ų6496.9 Ų96.945%0.44852%0.515SS..  trans-78.3104.8177.1-151.80000109.5S15 E18S13-S15 VanDerWaalsContact C-N 3.32Å; S13-S15 PolarHBondContact O-N 3.19Å; S13-E18 PolarHBondContact OG-OE1 3.2Å
14D81.9Confident72.8Confident46 Ų4692.3 Ų92.325%0.24649%0.486CS..  trans-70.692170.3179.24.6000109N12 Y16 I17 R101N12-D14 PolarHBondContact O-N 3.44Å; D14-Y16 PolarHBondContact O-N 3.49Å; D14-Y16 VanDerWaalsContact O-N 3.09Å; D14-Y16 PolarHBondContact OD1-N 3.26Å; D14-I17 HydrophobicContact CB-CD1 4.05Å; D14-I17 HydrophobicContact CB-CG1 3.8Å; D14-I17 WeakPolarHBondContact O-CG1 3.47Å; D14-I17 PolarHBondContact O-N 3.32Å; D14-I17 VanDerWaalsContact O-N 3.07Å; D14-R101 IonicContact OD2-CZ 3.72Å; D14-R101 IonicContact OD2-NE 2.66Å; D14-R101 PolarHBondContact OD2-NE 3.41Å; D14-R101 IonicContact OD2-NH2 3.61Å; D14-R101 PolarHBondContact OD2-NH2 3.04Å
15S88.5Confident75.2Confident80 Ų8093.3 Ų93.356%0.55949%0.489SS*.G310 helixtrans-60.8-21.6-173.460.70000113.4S13 I17S13-S15 VanDerWaalsContact C-N 3.32Å; S13-S15 PolarHBondContact O-N 3.19Å; S15-I17 VanDerWaalsContact C-N 3.32Å
16Y88.4Confident77.3Confident138 Ų13895.8 Ų95.854%0.54149%0.493SS..G310 helixtrans-71-28.4178-65.4-83.7000112.7D14 M100D14-Y16 PolarHBondContact O-N 3.49Å; D14-Y16 VanDerWaalsContact O-N 3.09Å; D14-Y16 PolarHBondContact OD1-N 3.26Å; Y16-M100 VanDerWaalsContact O-CE 3.29Å; Y16-M100 WeakPolarHBondContact O-CE 3.02Å
17I93.9Very high79.5Confident39 Ų3992.5 Ų92.520%0.247%0.47CS..G310 helixtrans-991.2-179.467.1166.5000112.8D14 S15 E97 M100 R101 W117D14-I17 HydrophobicContact CB-CD1 4.05Å; D14-I17 HydrophobicContact CB-CG1 3.8Å; D14-I17 WeakPolarHBondContact O-CG1 3.47Å; D14-I17 PolarHBondContact O-N 3.32Å; D14-I17 VanDerWaalsContact O-N 3.07Å; S15-I17 VanDerWaalsContact C-N 3.32Å; I17-E97 HydrophobicContact CB-CG 4.46Å; I17-E97 HydrophobicContact CG2-CB 3.94Å; I17-E97 HydrophobicContact CG2-CG 4.03Å; I17-M100 HydrophobicContact CG2-CB 4.3Å; I17-R101 HydrophobicContact CG2-CG 4.13Å; I17-W117 HydrophobicContact CB-CZ2 4.34Å; I17-W117 PolarHBondContact O-NE1 2.96Å
18E94.3Very high81.7Confident105 Ų10593.6 Ų93.649%0.49148%0.475SS..SBendtrans-64.5143177.1-74.2-174.9-172.500111.8S13 S20S13-E18 PolarHBondContact OG-OE1 3.2Å; E18-S20 PolarHBondContact O-N 2.98Å
19V95.3Very high84Confident35 Ų3590.7 Ų90.721%0.21247%0.47CS..PPolyproline II helixtrans-70.1120.4174.8178.80000108.8L38 K39V19-L38 HydrophobicContact CG1-CB 3.87Å; V19-L38 HydrophobicContact CG1-CD1 3.69Å; V19-L38 HydrophobicContact CG1-CG 4.32Å; V19-L38 HydrophobicContact CG2-CB 3.98Å; V19-K39 HydrophobicContact CG2-CG 3.9Å
20S95.1Very high86.3Confident28 Ų2889.4 Ų89.420%0.19646%0.463CS..PPolyproline II helixtrans-64172.6179.3820000112.3E18 Y22 R23 D116E18-S20 PolarHBondContact O-N 2.98Å; S20-Y22 PolarHBondContact O-N 3.41Å; S20-Y22 WeakPolarHBondContact OG-CB 3.43Å; S20-Y22 PolarHBondContact OG-N 3.2Å; S20-R23 PolarHBondContact O-NH1 2.86Å; S20-D116 VanDerWaalsContact CB-OD1 3.27Å; S20-D116 WeakPolarHBondContact CB-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD2 3.05Å
21Q95.2Very high88.5Confident193 Ų19394 Ų9490%0.90246%0.464SS*.SBendtrans-70.7-13.4175.4-62.6-178.46.400113.2R23Q21-R23 PolarHBondContact O-N 3.29Å
22Y94.8Very high90.6Very high119 Ų11995.3 Ų95.347%0.46746%0.46SS..  trans-62.9137-178.9177.9-96.9000111.1S20 D24S20-Y22 PolarHBondContact O-N 3.41Å; S20-Y22 WeakPolarHBondContact OG-CB 3.43Å; S20-Y22 PolarHBondContact OG-N 3.2Å; Y22-D24 HydrophobicContact CE1-CB 4.46Å
23R96.9Very high92.7Very high35 Ų3593.7 Ų93.713%0.13245%0.448CS..  trans-136.8129.5174-66.6-66.1-179.2-79.41.4108.6S20 Q21 Q25 Q34 E35S20-R23 PolarHBondContact O-NH1 2.86Å; Q21-R23 PolarHBondContact O-N 3.29Å; R23-Q25 PolarHBondContact O-N 2.82Å; R23-Q25 VanDerWaalsContact O-N 3.15Å; R23-Q34 VanDerWaalsContact CD-OE1 3.27Å; R23-E35 IonicContact NH2-OE2 3.76Å; R23-E35 PolarHBondContact NH2-OE2 3.4Å
24D96.2Very high94.4Very high12 Ų1291.2 Ų91.26%0.06443%0.429CS..  trans-70.1107.7174.1-176.4-4.9000109.5Y22 H26 F27 Q34 R125 R129Y22-D24 HydrophobicContact CE1-CB 4.46Å; D24-H26 PolarHBondContact O-N 3.25Å; D24-H26 WeakPolarHBondContact OD1-CB 3.49Å; D24-H26 PolarHBondContact OD1-N 3.26Å; D24-H26 IonicContact OD1-ND1 3.94Å; D24-F27 HydrophobicContact CB-CB 4.35Å; D24-F27 WeakPolarHBondContact O-CB 3.15Å; D24-F27 PolarHBondContact O-N 2.95Å; D24-F27 VanDerWaalsContact O-N 3.09Å; D24-Q34 PolarHBondContact O-NE2 2.78Å; D24-Q34 VanDerWaalsContact O-NE2 3.16Å; D24-R125 IonicContact OD2-CZ 2.73Å; D24-R125 IonicContact OD2-NE 2.98Å; D24-R125 PolarHBondContact OD2-NE 2.93Å; D24-R125 IonicContact OD2-NH2 2.81Å; D24-R129 IonicContact OD1-CZ 3.18Å; D24-R129 IonicContact OD1-NH1 3.15Å; D24-R129 PolarHBondContact OD1-NH1 2.98Å; D24-R129 IonicContact OD1-NH2 3.15Å; D24-R129 PolarHBondContact OD1-NH2 3.4Å; D24-R129 VanDerWaalsContact OD1-NH2 3.15Å; D24-R129 IonicContact OD2-CZ 3.96Å; D24-R129 IonicContact OD2-NH1 2.74Å; D24-R129 IonicContact OD2-NH2 2.83Å; D24-R129 PolarHBondContact OD2-NH2 2.82Å
25Q96Very high95.1Very high168 Ų16891.8 Ų91.879%0.78543%0.43SS*.THydrogen-bonded Turntrans-64.2-16.5177.8-62.2-61.7-31.400113.9R23R23-Q25 PolarHBondContact O-N 2.82Å; R23-Q25 VanDerWaalsContact O-N 3.15Å
26H95.4Very high95.5Very high123 Ų12393.2 Ų93.257%0.56943%0.427SS*.THydrogen-bonded Turntrans-95.82.4177.6-6266.4000112.2D24 K28 R129D24-H26 PolarHBondContact O-N 3.25Å; D24-H26 WeakPolarHBondContact OD1-CB 3.49Å; D24-H26 PolarHBondContact OD1-N 3.26Å; D24-H26 IonicContact OD1-ND1 3.94Å; H26-K28 PolarHBondContact O-N 2.88Å; H26-R129 PolarHBondContact ND1-NH1 2.84Å
27F96.3Very high96Very high35 Ų3590 Ų9015%0.15442%0.418CS..  trans-59.7134.3175.5179.3-101.4000110.8D24 G29 E33 Q34 L37 A119D24-F27 HydrophobicContact CB-CB 4.35Å; D24-F27 WeakPolarHBondContact O-CB 3.15Å; D24-F27 PolarHBondContact O-N 2.95Å; D24-F27 VanDerWaalsContact O-N 3.09Å; F27-G29 PolarHBondContact O-N 3.22Å; F27-E33 HydrophobicContact CE1-CB 4.25Å; F27-Q34 HydrophobicContact CD1-CB 3.73Å; F27-Q34 HydrophobicContact CD1-CG 4.13Å; F27-Q34 HydrophobicContact CD2-CG 4.35Å; F27-Q34 HydrophobicContact CE1-CB 3.72Å; F27-Q34 HydrophobicContact CE1-CG 4.42Å; F27-Q34 HydrophobicContact CG-CB 4.22Å; F27-Q34 HydrophobicContact CG-CG 4.1Å; F27-Q34 HydrophobicContact CZ-CB 4.22Å; F27-L37 HydrophobicContact CE2-CD1 3.59Å; F27-L37 HydrophobicContact CZ-CD1 3.55Å; F27-A119 HydrophobicContact CD2-CB 4.26Å; F27-A119 HydrophobicContact CE2-CB 4.12Å
28K94.9Very high96.2Very high175 Ų17588.5 Ų88.576%0.76141%0.411SS*.SBendtrans-9086.8177.8-58.2-58.7-176.4-1780109H26H26-K28 PolarHBondContact O-N 2.88Å
29G95.3Very high96.3Very high43 Ų4389 Ų8944%0.44341%0.411SS..SBendtrans158.5-179.1-179.900000110.9F27 E33F27-G29 PolarHBondContact O-N 3.22Å; G29-E33 WeakPolarHBondContact CA-OE2 3.47Å
30N97Very high96.4Very high83 Ų8393.6 Ų93.644%0.44443%0.43SS..  trans-87.9170177.968.454.5000112.1Y32 E33 Q34N30-Y32 VanDerWaalsContact C-N 3.27Å; N30-Y32 PolarHBondContact O-N 3.46Å; N30-Y32 WeakPolarHBondContact OD1-CA 3.16Å; N30-Y32 VanDerWaalsContact OD1-CB 3.32Å; N30-Y32 WeakPolarHBondContact OD1-CB 3.36Å; N30-Y32 PolarHBondContact OD1-N 3.24Å; N30-E33 PolarHBondContact N-OE2 2.93Å; N30-E33 PolarHBondContact ND2-OE2 3.45Å; N30-E33 PolarHBondContact O-N 3.43Å; N30-E33 WeakPolarHBondContact OD1-CG 3.45Å; N30-E33 PolarHBondContact OD1-N 3.22Å; N30-Q34 PolarHBondContact O-N 3.22Å
31R94.4Very high96.5Very high174 Ų17492.7 Ų92.766%0.65742%0.424SS*.Hα-helixtrans-60.8-35.1-178.2-175.5175.8176.8167.70.8113E35R31-E35 WeakPolarHBondContact O-CB 3.48Å; R31-E35 PolarHBondContact O-N 3.17Å
32Y96.4Very high96.7Very high180 Ų18085.4 Ų85.471%0.70639%0.392SS*.Hα-helixtrans-68-43.9179171.9-97.5000111.3N30 E35 K36N30-Y32 VanDerWaalsContact C-N 3.27Å; N30-Y32 PolarHBondContact O-N 3.46Å; N30-Y32 WeakPolarHBondContact OD1-CA 3.16Å; N30-Y32 VanDerWaalsContact OD1-CB 3.32Å; N30-Y32 WeakPolarHBondContact OD1-CB 3.36Å; N30-Y32 PolarHBondContact OD1-N 3.24Å; Y32-E35 PolarHBondContact O-N 2.88Å; Y32-K36 WeakPolarHBondContact O-CB 3.48Å; Y32-K36 PolarHBondContact O-N 3.35Å
33E97.4Very high96.9Very high92 Ų9279.9 Ų79.943%0.4337%0.37SS..Hα-helixtrans-61.9-44.7175-69.4169.9156.100111.6F27 G29 N30 E35 K36 L37F27-E33 HydrophobicContact CE1-CB 4.25Å; G29-E33 WeakPolarHBondContact CA-OE2 3.47Å; N30-E33 PolarHBondContact N-OE2 2.93Å; N30-E33 PolarHBondContact ND2-OE2 3.45Å; N30-E33 PolarHBondContact O-N 3.43Å; N30-E33 WeakPolarHBondContact OD1-CG 3.45Å; N30-E33 PolarHBondContact OD1-N 3.22Å; E33-E35 VanDerWaalsContact C-N 3.35Å; E33-E35 PolarHBondContact O-N 2.92Å; E33-K36 PolarHBondContact O-N 3.47Å; E33-L37 WeakPolarHBondContact O-CG 3.47Å; E33-L37 PolarHBondContact O-N 3.4Å
34Q97.8Very high96.9Very high13 Ų1378.2 Ų78.26%0.06136%0.364CS..Hα-helixtrans-60.5-45.5176.6-171.9174.238.100111.5R23 D24 F27 N30 K36 L37 L38 A119R23-Q34 VanDerWaalsContact CD-OE1 3.27Å; D24-Q34 PolarHBondContact O-NE2 2.78Å; D24-Q34 VanDerWaalsContact O-NE2 3.16Å; F27-Q34 HydrophobicContact CD1-CB 3.73Å; F27-Q34 HydrophobicContact CD1-CG 4.13Å; F27-Q34 HydrophobicContact CD2-CG 4.35Å; F27-Q34 HydrophobicContact CE1-CB 3.72Å; F27-Q34 HydrophobicContact CE1-CG 4.42Å; F27-Q34 HydrophobicContact CG-CB 4.22Å; F27-Q34 HydrophobicContact CG-CG 4.1Å; F27-Q34 HydrophobicContact CZ-CB 4.22Å; N30-Q34 PolarHBondContact O-N 3.22Å; Q34-K36 VanDerWaalsContact C-N 3.34Å; Q34-K36 PolarHBondContact O-N 3.26Å; Q34-L37 PolarHBondContact O-N 3.34Å; Q34-L38 HydrophobicContact CG-CD1 4.08Å; Q34-L38 HydrophobicContact CG-CG 4.49Å; Q34-L38 VanDerWaalsContact O-CG 3.24Å; Q34-L38 WeakPolarHBondContact O-CG 3.46Å; Q34-L38 PolarHBondContact O-N 3.02Å; Q34-A119 HydrophobicContact CG-CB 4.28Å
35E96.9Very high97.1Very high57 Ų5779.9 Ų79.927%0.26637%0.37SS..Hα-helixtrans-64.6-38.9178.7-174.7167.814800112.5R23 R31 Y32 E33 L37 L38 K39R23-E35 IonicContact NH2-OE2 3.76Å; R23-E35 PolarHBondContact NH2-OE2 3.4Å; R31-E35 WeakPolarHBondContact O-CB 3.48Å; R31-E35 PolarHBondContact O-N 3.17Å; Y32-E35 PolarHBondContact O-N 2.88Å; E33-E35 VanDerWaalsContact C-N 3.35Å; E33-E35 PolarHBondContact O-N 2.92Å; E35-L37 VanDerWaalsContact C-N 3.35Å; E35-L38 PolarHBondContact O-N 3.46Å; E35-K39 HydrophobicContact CG-CD 4.39Å; E35-K39 WeakPolarHBondContact O-CG 3.38Å; E35-K39 PolarHBondContact O-N 3.45Å; E35-K39 WeakPolarHBondContact OE1-CE 3.37Å; E35-K39 IonicContact OE1-NZ 2.68Å; E35-K39 PolarHBondContact OE1-NZ 2.93Å
36K97.5Very high97.2Very high110 Ų11071.9 Ų71.948%0.47833%0.332SS..Hα-helixtrans-59-46.8173-177.5-178.4175.4-175.40111.1Y32 E33 Q34 K39 Q40Y32-K36 WeakPolarHBondContact O-CB 3.48Å; Y32-K36 PolarHBondContact O-N 3.35Å; E33-K36 PolarHBondContact O-N 3.47Å; Q34-K36 VanDerWaalsContact C-N 3.34Å; Q34-K36 PolarHBondContact O-N 3.26Å; K36-K39 PolarHBondContact O-N 3.24Å; K36-Q40 WeakPolarHBondContact O-CG 3.25Å; K36-Q40 PolarHBondContact O-N 2.66Å
37L98.1Very high97.3Very high70 Ų7066.2 Ų66.237%0.36631%0.307SS..Hα-helixtrans-63.4-42.9177.4-69.8175.3000111.9F27 E33 Q34 E35 K39 Q40 S41 A119F27-L37 HydrophobicContact CE2-CD1 3.59Å; F27-L37 HydrophobicContact CZ-CD1 3.55Å; E33-L37 WeakPolarHBondContact O-CG 3.47Å; E33-L37 PolarHBondContact O-N 3.4Å; Q34-L37 PolarHBondContact O-N 3.34Å; E35-L37 VanDerWaalsContact C-N 3.35Å; L37-K39 VanDerWaalsContact C-N 3.31Å; L37-K39 PolarHBondContact O-N 3.44Å; L37-Q40 CarbonylContact O-C 3.59Å; L37-Q40 PolarHBondContact O-N 3.32Å; L37-Q40 VanDerWaalsContact O-N 3.1Å; L37-S41 VanDerWaalsContact O-CB 3.26Å; L37-S41 WeakPolarHBondContact O-CB 3.32Å; L37-S41 PolarHBondContact O-N 3.06Å; L37-A119 HydrophobicContact CB-CB 3.98Å; L37-A119 HydrophobicContact CD1-CB 4.35Å
38L98.1Very high97.4Very high8 Ų866.6 Ų66.64%0.04231%0.31CS..Hα-helixtrans-58.7-41.1177.7-70.8167.1000112.5V19 Q34 E35 Q40 R93 W117 A119V19-L38 HydrophobicContact CG1-CB 3.87Å; V19-L38 HydrophobicContact CG1-CD1 3.69Å; V19-L38 HydrophobicContact CG1-CG 4.32Å; V19-L38 HydrophobicContact CG2-CB 3.98Å; Q34-L38 HydrophobicContact CG-CD1 4.08Å; Q34-L38 HydrophobicContact CG-CG 4.49Å; Q34-L38 VanDerWaalsContact O-CG 3.24Å; Q34-L38 WeakPolarHBondContact O-CG 3.46Å; Q34-L38 PolarHBondContact O-N 3.02Å; E35-L38 PolarHBondContact O-N 3.46Å; L38-Q40 VanDerWaalsContact C-N 3.26Å; L38-Q40 PolarHBondContact O-N 3.37Å; L38-R93 PolarHBondContact O-NH1 3Å; L38-W117 HydrophobicContact CB-CB 4.38Å; L38-W117 VanDerWaalsContact CD2-C 3.42Å; L38-W117 HydrophobicContact CD2-CB 3.85Å; L38-W117 WeakPolarHBondContact CD2-O 3.44Å; L38-A119 HydrophobicContact CD2-CB 4.28Å; L38-A119 HydrophobicContact CG-CB 4.37Å
39K97.1Very high97.6Very high115 Ų11558.5 Ų58.550%0.528%0.275SS..Hα-helixtrans-69.3-21.1178-71.6176.4-175.9169.30113.7V19 E35 K36 L37V19-K39 HydrophobicContact CG2-CG 3.9Å; E35-K39 HydrophobicContact CG-CD 4.39Å; E35-K39 WeakPolarHBondContact O-CG 3.38Å; E35-K39 PolarHBondContact O-N 3.45Å; E35-K39 WeakPolarHBondContact OE1-CE 3.37Å; E35-K39 IonicContact OE1-NZ 2.68Å; E35-K39 PolarHBondContact OE1-NZ 2.93Å; K36-K39 PolarHBondContact O-N 3.24Å; L37-K39 VanDerWaalsContact C-N 3.31Å; L37-K39 PolarHBondContact O-N 3.44Å
40Q97.3Very high97.8Very high132 Ų13256.9 Ų56.962%0.61726%0.257SS*.Hα-helixtrans-110.9-1.5-175.9-64.1-178-33.800113.1K36 L37 L38K36-Q40 WeakPolarHBondContact O-CG 3.25Å; K36-Q40 PolarHBondContact O-N 2.66Å; L37-Q40 CarbonylContact O-C 3.59Å; L37-Q40 PolarHBondContact O-N 3.32Å; L37-Q40 VanDerWaalsContact O-N 3.1Å; L38-Q40 VanDerWaalsContact C-N 3.26Å; L38-Q40 PolarHBondContact O-N 3.37Å
41S97.9Very high97.8Very high9 Ų955.6 Ų55.66%0.06325%0.248CC..  trans-77.7142.7-170.2-176.70000113.3L37 T43 R93 W117 D118L37-S41 VanDerWaalsContact O-CB 3.26Å; L37-S41 WeakPolarHBondContact O-CB 3.32Å; L37-S41 PolarHBondContact O-N 3.06Å; S41-T43 PolarHBondContact OG-N 3.34Å; S41-T43 PolarHBondContact OG-O 2.96Å; S41-R93 WeakPolarHBondContact O-CD 3.26Å; S41-R93 PolarHBondContact O-NH1 2.73Å; S41-W117 VanDerWaalsContact O-CZ3 3.3Å; S41-W117 WeakPolarHBondContact O-CZ3 3.39Å; S41-D118 WeakPolarHBondContact CB-O 3.21Å; S41-D118 PolarHBondContact OG-O 3.16Å
42N98.4Very high98Very high41 Ų4155.3 Ų55.322%0.21925%0.248CC..  trans-100.611.3165.858.1-2.6000112.2Y90N42-Y90 VanDerWaalsContact CG-O 3.3Å; N42-Y90 PolarHBondContact ND2-O 3.35Å; N42-Y90 PolarHBondContact O-N 3.31Å
43T98.7Very high98.1Very high2 Ų247.2 Ų47.21%0.01222%0.217CC..EExtended strand (participates in β ladder)trans-106.5130.8179.4-510000110.5S41 F87 V88 E89 D118S41-T43 PolarHBondContact OG-N 3.34Å; S41-T43 PolarHBondContact OG-O 2.96Å; T43-F87 HydrophobicContact CG2-CB 4.26Å; T43-F87 HydrophobicContact CG2-CD1 4.49Å; T43-V88 CarbonylContact C-O 3.56Å; T43-V88 WeakPolarHBondContact CA-O 3.22Å; T43-E89 HydrophobicContact CG2-CB 4.49Å; T43-D118 HydrophobicContact CG2-CB 4.04Å; T43-D118 WeakPolarHBondContact O-CB 3.38Å; T43-D118 PolarHBondContact O-N 3.22Å
44L98.8Very high98.1Very high0 Ų045.7 Ų45.70%021%0.214CC..EExtended strand (participates in β ladder)trans-110136.9174.2-59.1-175.6000110.4F62 F87 V88 Y90 A96 A99 M100 D116 W117L44-F62 HydrophobicContact CD1-CE1 4.38Å; L44-F87 CarbonylContact O-C 3.56Å; L44-F87 VanDerWaalsContact O-CA 3.23Å; L44-F87 WeakPolarHBondContact O-CA 3.47Å; L44-V88 PolarHBondContact N-O 2.87Å; L44-V88 PolarHBondContact O-N 2.85Å; L44-Y90 HydrophobicContact CD1-CE2 4.16Å; L44-A96 HydrophobicContact CD2-CB 4.41Å; L44-A96 HydrophobicContact CG-CB 4.31Å; L44-A99 HydrophobicContact CD1-CB 3.72Å; L44-M100 HydrophobicContact CD1-CG 4.15Å; L44-M100 HydrophobicContact CD1-SD 4.31Å; L44-M100 HydrophobicContact CD2-CG 3.71Å; L44-M100 HydrophobicContact CD2-SD 3.67Å; L44-D116 CarbonylContact C-O 3.46Å; L44-D116 WeakPolarHBondContact CA-O 3.23Å; L44-W117 HydrophobicContact CD2-CD2 3.97Å; L44-W117 HydrophobicContact CD2-CE3 3.29Å; L44-W117 HydrophobicContact CD2-CH2 3.97Å; L44-W117 HydrophobicContact CD2-CZ3 3.29Å; L44-W117 HydrophobicContact CG-CZ3 4.41Å
45Y98.8Very high98.1Very high48 Ų4849.3 Ų49.319%0.18823%0.231CC..EExtended strand (participates in β ladder)trans-79.8133.2157.6167-91.7000108.5F85 F87 T115 D116 Q135Y45-F85 AromaticContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CE2-CB 3.7Å; Y45-F85 AromaticContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CD2 3.45Å; Y45-F85 VanDerWaalsContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CE2 4.26Å; Y45-F85 AromaticContact CE2-CG 3.78Å; Y45-F85 HydrophobicContact CE2-CG 3.78Å; Y45-F87 HydrophobicContact CD2-CE1 4.03Å; Y45-F87 HydrophobicContact CD2-CZ 4.44Å; Y45-T115 CarbonylContact O-C 3.49Å; Y45-T115 VanDerWaalsContact O-CA 3.24Å; Y45-T115 WeakPolarHBondContact O-CA 3.16Å; Y45-D116 HydrophobicContact CD1-CB 4.24Å; Y45-D116 PolarHBondContact N-O 2.71Å; Y45-D116 PolarHBondContact O-N 3.39Å; Y45-Q135 PolarHBondContact OH-NE2 3.09Å
46V98.8Very high98.2Very high0 Ų053.1 Ų53.10%025%0.249CC..EExtended strand (participates in β ladder)trans-117.8112.2175.3-1700000108.8L49 F62 F85 C86 V88 I113 T115V46-L49 HydrophobicContact CG1-CD1 4.5Å; V46-L49 HydrophobicContact CG1-CD2 3.88Å; V46-L49 HydrophobicContact CG1-CG 4.31Å; V46-F62 HydrophobicContact CB-CZ 4.21Å; V46-F62 HydrophobicContact CG1-CE2 4.16Å; V46-F62 HydrophobicContact CG1-CZ 3.75Å; V46-F62 HydrophobicContact CG2-CE1 3.69Å; V46-F62 HydrophobicContact CG2-CE2 4.18Å; V46-F62 HydrophobicContact CG2-CZ 3.37Å; V46-F85 CarbonylContact O-C 3.58Å; V46-F85 WeakPolarHBondContact O-CA 3.29Å; V46-F85 VanDerWaalsContact O-CB 3.29Å; V46-F85 WeakPolarHBondContact O-CB 3.43Å; V46-C86 PolarHBondContact N-O 2.76Å; V46-C86 PolarHBondContact O-N 2.96Å; V46-V88 HydrophobicContact CG2-CB 4.5Å; V46-V88 HydrophobicContact CG2-CG2 3.8Å; V46-I113 HydrophobicContact CG1-CB 4.4Å; V46-I113 HydrophobicContact CG1-CD1 4.28Å; V46-T115 HydrophobicContact CG2-CG2 4.34Å
47G98.5Very high98.3Very high3 Ų350.5 Ų50.53%0.03124%0.239CC..EExtended strand (participates in β ladder)trans-104.6171.2179.600000113L49 R114G47-L49 VanDerWaalsContact C-N 3.31Å; G47-L49 PolarHBondContact O-N 3.19Å; G47-R114 PolarHBondContact N-O 3.33Å; G47-R114 PolarHBondContact O-N 3.05Å; G47-R114 VanDerWaalsContact O-N 3.12Å
48N98.2Very high98.3Very high43 Ų4347.2 Ų47.223%0.2322%0.221CC..SBendtrans65.320.7178.3-154.238.2000116.8R111 I112 R137N48-R111 WeakPolarHBondContact O-CD 3.47Å; N48-R111 PolarHBondContact O-NE 3.04Å; N48-R111 PolarHBondContact OD1-NH2 3.17Å; N48-I112 WeakPolarHBondContact CB-O 3.25Å; N48-I112 PolarHBondContact ND2-O 2.74Å; N48-R137 PolarHBondContact OD1-NH1 3.07Å
49L98.6Very high98.3Very high5 Ų551 Ų513%0.02624%0.239CC..  trans-64.4161.6173-56.3-178.4000113.7V46 G47 V58 G84 C86 L108 I113 R148V46-L49 HydrophobicContact CG1-CD1 4.5Å; V46-L49 HydrophobicContact CG1-CD2 3.88Å; V46-L49 HydrophobicContact CG1-CG 4.31Å; G47-L49 VanDerWaalsContact C-N 3.31Å; G47-L49 PolarHBondContact O-N 3.19Å; L49-V58 HydrophobicContact CD1-CG2 4.25Å; L49-G84 PolarHBondContact N-O 2.79Å; L49-C86 HydrophobicContact CD1-CB 4.17Å; L49-L108 HydrophobicContact CD2-CD2 3.93Å; L49-I113 HydrophobicContact CD2-CB 4.47Å; L49-I113 HydrophobicContact CD2-CG2 3.65Å; L49-R148 PolarHBondContact O-NE 3.39Å; L49-R148 PolarHBondContact O-NH2 3.31Å
50S98.4Very high98.4Very high9 Ų951.8 Ų51.86%0.06324%0.244CC..  trans-70.3154.6165.2-178.20000109.3Y52 T53S50-Y52 PolarHBondContact O-N 3Å; S50-Y52 WeakPolarHBondContact OG-CD2 3.36Å; S50-Y52 PolarHBondContact OG-N 3.39Å; S50-Y52 VanDerWaalsContact OG-N 3.17Å; S50-T53 VanDerWaalsContact CB-OG1 3.22Å; S50-T53 WeakPolarHBondContact CB-OG1 3.42Å; S50-T53 PolarHBondContact N-OG1 3.05Å; S50-T53 PolarHBondContact O-N 2.84Å
51F98Very high98.4Very high57 Ų5746.8 Ų46.825%0.2522%0.221CC..THydrogen-bonded Turntrans-66.6-15.7166.3-73.32.2000112.1C83 A147 R148F51-C83 WeakPolarHBondContact CE1-O 3.46Å; F51-A147 WeakPolarHBondContact CB-O 3.32Å; F51-A147 WeakPolarHBondContact CG-O 3.47Å; F51-A147 PolarHBondContact N-O 3.47Å; F51-R148 VanDerWaalsContact CE1-CD 3.44Å; F51-R148 VanDerWaalsContact CE2-O 3.23Å; F51-R148 WeakPolarHBondContact CE2-O 3.42Å; F51-R148 HydrophobicContact CZ-CB 4.38Å
52Y97.6Very high98.5Very high167 Ų16746.4 Ų46.466%0.65522%0.218SC*.THydrogen-bonded Turntrans-98.4-6.2178.4-50.8-69.6000113.3S50 T54S50-Y52 PolarHBondContact O-N 3Å; S50-Y52 WeakPolarHBondContact OG-CD2 3.36Å; S50-Y52 PolarHBondContact OG-N 3.39Å; S50-Y52 VanDerWaalsContact OG-N 3.17Å; Y52-T54 PolarHBondContact O-N 3.32Å
53T98.4Very high98.5Very high11 Ų1146.6 Ų46.67%0.06722%0.223CC..  trans-64.5126.1177-58.60000109.5S50 Q57 V58 L108 D109S50-T53 VanDerWaalsContact CB-OG1 3.22Å; S50-T53 WeakPolarHBondContact CB-OG1 3.42Å; S50-T53 PolarHBondContact N-OG1 3.05Å; S50-T53 PolarHBondContact O-N 2.84Å; T53-Q57 HydrophobicContact CG2-CB 4.41Å; T53-V58 HydrophobicContact CG2-CG2 3.87Å; T53-L108 HydrophobicContact CG2-CD2 3.75Å; T53-L108 HydrophobicContact CG2-CG 4.07Å; T53-D109 VanDerWaalsContact CA-OD2 3.26Å; T53-D109 WeakPolarHBondContact CA-OD2 3.43Å; T53-D109 VanDerWaalsContact CB-OD2 3.24Å; T53-D109 WeakPolarHBondContact CB-OD2 3.37Å; T53-D109 WeakPolarHBondContact CG2-OD2 3.24Å; T53-D109 PolarHBondContact OG1-OD2 2.92Å
54T98.3Very high98.5Very high59 Ų5953.8 Ų53.836%0.36225%0.254SS..  trans-88.6162.3-178.261.40000112.3Y52 E56 Q57 V58Y52-T54 PolarHBondContact O-N 3.32Å; T54-E56 VanDerWaalsContact C-N 3.27Å; T54-E56 WeakPolarHBondContact CB-OE2 3.39Å; T54-E56 PolarHBondContact O-N 3.33Å; T54-Q57 PolarHBondContact O-N 3.44Å; T54-Q57 WeakPolarHBondContact OG1-CG 3.44Å; T54-Q57 PolarHBondContact OG1-N 3.23Å; T54-Q57 PolarHBondContact OG1-OE1 3.18Å; T54-V58 WeakPolarHBondContact O-CG2 3.39Å; T54-V58 PolarHBondContact O-N 2.72Å
55E98.3Very high98.4Very high90 Ų9054.5 Ų54.542%0.42126%0.259SS..Hα-helixtrans-63.5-37.3175.5-176.4171.516900111.3Q57 V58 H59 I71 I73E55-Q57 PolarHBondContact O-N 3.47Å; E55-V58 PolarHBondContact O-N 2.91Å; E55-H59 WeakPolarHBondContact O-CB 3.25Å; E55-H59 PolarHBondContact O-N 2.93Å; E55-I71 HydrophobicContact CG-CB 3.99Å; E55-I71 HydrophobicContact CG-CD1 4.14Å; E55-I71 HydrophobicContact CG-CG2 3.93Å; E55-I73 HydrophobicContact CB-CD1 3.97Å; E55-I73 HydrophobicContact CB-CG1 4.09Å; E55-I73 HydrophobicContact CG-CD1 4.3Å; E55-I73 HydrophobicContact CG-CG1 4.44Å
56E98.6Very high98.4Very high136 Ų13653 Ų5364%0.63626%0.258SS*.Hα-helixtrans-62.2-42.9179-64.373.1-162.500111.6T54 H59 E60T54-E56 VanDerWaalsContact C-N 3.27Å; T54-E56 WeakPolarHBondContact CB-OE2 3.39Å; T54-E56 PolarHBondContact O-N 3.33Å; E56-H59 WeakPolarHBondContact O-CB 3.45Å; E56-H59 PolarHBondContact O-N 3.24Å; E56-E60 WeakPolarHBondContact O-CB 3.37Å; E56-E60 PolarHBondContact O-N 2.92Å
57Q98.6Very high98.4Very high56 Ų5658.8 Ų58.826%0.26229%0.289SS..Hα-helixtrans-66.8-38.9176.3-71.9170.9-62.600112.3T53 T54 E55 H59 L61 L108 D109T53-Q57 HydrophobicContact CG2-CB 4.41Å; T54-Q57 PolarHBondContact O-N 3.44Å; T54-Q57 WeakPolarHBondContact OG1-CG 3.44Å; T54-Q57 PolarHBondContact OG1-N 3.23Å; T54-Q57 PolarHBondContact OG1-OE1 3.18Å; E55-Q57 PolarHBondContact O-N 3.47Å; Q57-H59 VanDerWaalsContact C-N 3.34Å; Q57-L61 PolarHBondContact O-N 3.47Å; Q57-L108 HydrophobicContact CB-CD1 4.29Å; Q57-D109 PolarHBondContact NE2-OD1 3.32Å
58V98.7Very high98.4Very high0 Ų059.6 Ų59.60%029%0.293CS..Hα-helixtrans-62.9-46.2172.8175.30000109.6L49 T53 T54 E55 L61 F62 I71 V88 L108L49-V58 HydrophobicContact CD1-CG2 4.25Å; T53-V58 HydrophobicContact CG2-CG2 3.87Å; T54-V58 WeakPolarHBondContact O-CG2 3.39Å; T54-V58 PolarHBondContact O-N 2.72Å; E55-V58 PolarHBondContact O-N 2.91Å; V58-L61 PolarHBondContact O-N 2.92Å; V58-F62 HydrophobicContact CG1-CD2 3.83Å; V58-F62 HydrophobicContact CG1-CE2 4.17Å; V58-F62 HydrophobicContact CG1-CG 4.47Å; V58-F62 WeakPolarHBondContact O-CB 3.44Å; V58-F62 VanDerWaalsContact O-CD2 3.25Å; V58-F62 WeakPolarHBondContact O-CD2 3.36Å; V58-F62 PolarHBondContact O-N 2.68Å; V58-I71 HydrophobicContact CB-CD1 4.31Å; V58-I71 HydrophobicContact CG1-CD1 4Å; V58-I71 HydrophobicContact CG1-CG2 4.2Å; V58-V88 HydrophobicContact CG1-CG2 3.78Å; V58-L108 HydrophobicContact CG2-CD2 4.12Å
59H98.8Very high98.4Very high88 Ų8862.2 Ų62.241%0.40730%0.303SS..Hα-helixtrans-58-52.7178.3-174.1-82.7000111.1E55 E56 Q57 L61 F62 S63 I71E55-H59 WeakPolarHBondContact O-CB 3.25Å; E55-H59 PolarHBondContact O-N 2.93Å; E56-H59 WeakPolarHBondContact O-CB 3.45Å; E56-H59 PolarHBondContact O-N 3.24Å; Q57-H59 VanDerWaalsContact C-N 3.34Å; H59-L61 VanDerWaalsContact C-N 3.3Å; H59-L61 PolarHBondContact O-N 2.92Å; H59-F62 PolarHBondContact O-N 2.74Å; H59-S63 PolarHBondContact CE1-OG 3.15Å; H59-S63 PolarHBondContact ND1-OG 3.09Å; H59-S63 VanDerWaalsContact O-CB 3.26Å; H59-S63 WeakPolarHBondContact O-CB 3.16Å; H59-S63 PolarHBondContact O-N 2.92Å; H59-S63 PolarHBondContact O-OG 2.82Å; H59-I71 HydrophobicContact CB-CD1 3.57Å
60E98.6Very high98.4Very high132 Ų13267 Ų6762%0.61732%0.32SS*.Hα-helixtrans-55.1-43.5-179.6-173.1-175168.300112.9E56E56-E60 WeakPolarHBondContact O-CB 3.37Å; E56-E60 PolarHBondContact O-N 2.92Å
61L98.6Very high98.4Very high27 Ų2767.3 Ų67.314%0.14132%0.322CS..Hα-helixtrans-69.4-48.6178.8179.360.7000111.8Q57 V58 H59 K64 V103 L108 I113Q57-L61 PolarHBondContact O-N 3.47Å; V58-L61 PolarHBondContact O-N 2.92Å; H59-L61 VanDerWaalsContact C-N 3.3Å; H59-L61 PolarHBondContact O-N 2.92Å; L61-K64 HydrophobicContact CD1-CD 4.4Å; L61-K64 WeakPolarHBondContact O-CB 3.35Å; L61-K64 WeakPolarHBondContact O-CG 3.44Å; L61-K64 PolarHBondContact O-N 2.64Å; L61-V103 HydrophobicContact CD2-CG1 3.97Å; L61-V103 HydrophobicContact CG-CG1 4.04Å; L61-L108 HydrophobicContact CD2-CB 4.04Å; L61-L108 HydrophobicContact CD2-CD1 4.21Å; L61-L108 HydrophobicContact CD2-CD2 4.09Å; L61-L108 HydrophobicContact CD2-CG 4.35Å; L61-I113 HydrophobicContact CD2-CD1 3.77Å
62F98.7Very high98.4Very high0 Ų065.9 Ų65.90%032%0.316CS..Hα-helixtrans-74.7-28.9-173.7-80.8-105.9000112.3L44 V46 V58 H59 K64 C65 V68 V88 Y90 A99 V103 I113 T115L44-F62 HydrophobicContact CD1-CE1 4.38Å; V46-F62 HydrophobicContact CB-CZ 4.21Å; V46-F62 HydrophobicContact CG1-CE2 4.16Å; V46-F62 HydrophobicContact CG1-CZ 3.75Å; V46-F62 HydrophobicContact CG2-CE1 3.69Å; V46-F62 HydrophobicContact CG2-CE2 4.18Å; V46-F62 HydrophobicContact CG2-CZ 3.37Å; V58-F62 HydrophobicContact CG1-CD2 3.83Å; V58-F62 HydrophobicContact CG1-CE2 4.17Å; V58-F62 HydrophobicContact CG1-CG 4.47Å; V58-F62 WeakPolarHBondContact O-CB 3.44Å; V58-F62 VanDerWaalsContact O-CD2 3.25Å; V58-F62 WeakPolarHBondContact O-CD2 3.36Å; V58-F62 PolarHBondContact O-N 2.68Å; H59-F62 PolarHBondContact O-N 2.74Å; F62-K64 PolarHBondContact O-N 3Å; F62-C65 PolarHBondContact O-N 3.36Å; F62-V68 HydrophobicContact CB-CG2 4.1Å; F62-V88 HydrophobicContact CB-CG1 4.15Å; F62-V88 HydrophobicContact CD1-CB 3.98Å; F62-V88 HydrophobicContact CD1-CG1 3.79Å; F62-V88 HydrophobicContact CD1-CG2 3.8Å; F62-V88 HydrophobicContact CD2-CG2 4.41Å; F62-V88 HydrophobicContact CE1-CB 4.33Å; F62-V88 HydrophobicContact CE1-CG2 4.03Å; F62-V88 HydrophobicContact CG-CG1 4.17Å; F62-V88 HydrophobicContact CG-CG2 4.04Å; F62-V88 HydrophobicContact CZ-CG2 4.43Å; F62-Y90 WeakPolarHBondContact CB-OH 3.15Å; F62-Y90 HydrophobicContact CD1-CE2 4.22Å; F62-Y90 VanDerWaalsContact CD1-OH 3.29Å; F62-Y90 WeakPolarHBondContact CD1-OH 3.35Å; F62-Y90 PolarHBondContact O-OH 2.92Å; F62-A99 HydrophobicContact CD1-CB 4.32Å; F62-A99 HydrophobicContact CE1-CB 4.43Å; F62-V103 HydrophobicContact CD2-CG1 4.4Å; F62-V103 HydrophobicContact CE1-CG1 4.21Å; F62-V103 HydrophobicContact CE2-CG1 3.93Å; F62-V103 HydrophobicContact CZ-CG1 3.8Å; F62-I113 HydrophobicContact CE2-CD1 4Å; F62-I113 HydrophobicContact CZ-CD1 4.14Å; F62-T115 HydrophobicContact CE1-CG2 4.05Å; F62-T115 HydrophobicContact CZ-CG2 3.92Å
63S98.6Very high98.5Very high46 Ų4659.6 Ų59.632%0.32229%0.294SS..THydrogen-bonded Turntrans-61.5-15.6172.8-66.80000114H59 C65 G66H59-S63 PolarHBondContact CE1-OG 3.15Å; H59-S63 PolarHBondContact ND1-OG 3.09Å; H59-S63 VanDerWaalsContact O-CB 3.26Å; H59-S63 WeakPolarHBondContact O-CB 3.16Å; H59-S63 PolarHBondContact O-N 2.92Å; H59-S63 PolarHBondContact O-OG 2.82Å; S63-C65 PolarHBondContact O-N 2.92Å; S63-G66 WeakPolarHBondContact CA-O 3.09Å
64K98.2Very high98.5Very high153 Ų15359.1 Ų59.167%0.66529%0.29SS*.THydrogen-bonded Turntrans-67-18.9173.2-62.3178.1-171.1-70.10113.1L61 F62L61-K64 HydrophobicContact CD1-CD 4.4Å; L61-K64 WeakPolarHBondContact O-CB 3.35Å; L61-K64 WeakPolarHBondContact O-CG 3.44Å; L61-K64 PolarHBondContact O-N 2.64Å; F62-K64 PolarHBondContact O-N 3Å
65C98.3Very high98.5Very high14 Ų1458.4 Ų58.410%0.09528%0.284CS..SBendtrans-102.6-11.7-177.2-66.80000114F62 S63 N98 A99 V103F62-C65 PolarHBondContact O-N 3.36Å; S63-C65 PolarHBondContact O-N 2.92Å; C65-N98 HydrophobicContact CB-CB 3.96Å; C65-A99 HydrophobicContact CB-CB 3.96Å; C65-V103 WeakPolarHBondContact SG-CG2 3.43Å
66G98.1Very high98.5Very high17 Ų1754.8 Ų54.818%0.17527%0.268CS..SBendtrans150-171.817700000112.4S63 V68S63-G66 WeakPolarHBondContact CA-O 3.09Å; G66-V68 PolarHBondContact O-N 2.77Å
67D98.4Very high98.5Very high121 Ų12154.5 Ų54.565%0.64726%0.264SS*.  trans-77.4116-173.1-66.6-36.8000111.6Y90 Y91D67-Y90 WeakPolarHBondContact O-CD1 3.42Å; D67-Y91 HydrophobicContact CB-CD2 3.71Å; D67-Y91 HydrophobicContact CB-CE2 4.3Å; D67-Y91 WeakPolarHBondContact O-CD2 3.2Å; D67-Y91 PolarHBondContact O-N 2.91Å
68V98.7Very high98.4Very high20 Ų2057.1 Ų57.112%0.12128%0.284CS..EExtended strand (participates in β ladder)trans-79.1121.6177178.10000108.9F62 G66 I71 V88 Y90F62-V68 HydrophobicContact CB-CG2 4.1Å; G66-V68 PolarHBondContact O-N 2.77Å; V68-I71 HydrophobicContact CG1-CD1 4.19Å; V68-I71 HydrophobicContact CG1-CG1 3.72Å; V68-V88 HydrophobicContact CG1-CG1 4Å; V68-V88 HydrophobicContact CG2-CG1 4.19Å; V68-Y90 HydrophobicContact CG2-CD1 4.29Å; V68-Y90 HydrophobicContact CG2-CE1 3.83Å
69K98.4Very high98.3Very high99 Ų9963.9 Ų63.943%0.4331%0.313SS..EExtended strand (participates in β ladder)trans-80.5-41.9178.2177.4177.5169.5-162.50112.1E89 Y91K69-E89 WeakPolarHBondContact CA-O 3.24Å; K69-E89 HydrophobicContact CB-CG 4.48Å; K69-E89 WeakPolarHBondContact CB-O 3.29Å; K69-E89 HydrophobicContact CD-CG 4.28Å; K69-E89 WeakPolarHBondContact CD-OE1 3.47Å; K69-E89 WeakPolarHBondContact CE-OE1 3.29Å; K69-E89 PolarHBondContact N-O 3.33Å; K69-E89 IonicContact NZ-OE1 3.51Å; K69-E89 PolarHBondContact NZ-OE1 3.01Å; K69-Y91 HydrophobicContact CB-CD1 4.11Å; K69-Y91 HydrophobicContact CB-CD2 3.86Å; K69-Y91 HydrophobicContact CB-CE1 4.03Å; K69-Y91 HydrophobicContact CB-CE2 3.77Å; K69-Y91 HydrophobicContact CB-CG 4.04Å; K69-Y91 HydrophobicContact CD-CD1 4.05Å; K69-Y91 HydrophobicContact CD-CE1 4.02Å; K69-Y91 HydrophobicContact CG-CD1 4.15Å; K69-Y91 HydrophobicContact CG-CE1 3.77Å; K69-Y91 HydrophobicContact CG-CE2 4.31Å
70R98.1Very high98.2Very high104 Ų10464.6 Ų64.639%0.39232%0.315SS..EExtended strand (participates in β ladder)trans-162.4152.8174.659.8174.1-179.1-179-4.9111.7I72 E89R70-I72 HydrophobicContact CG-CD1 3.95Å; R70-E89 HydrophobicContact CG-CB 3.79Å; R70-E89 IonicContact CZ-OE2 3.98Å; R70-E89 PolarHBondContact N-O 2.57Å; R70-E89 IonicContact NE-OE2 3.61Å; R70-E89 PolarHBondContact NE-OE2 2.91Å; R70-E89 IonicContact NH2-OE2 2.65Å; R70-E89 PolarHBondContact NH2-OE2 3.1Å; R70-E89 PolarHBondContact O-N 3.02Å
71I98.8Very high98.2Very high17 Ų1762.1 Ų62.19%0.08731%0.309CS..EExtended strand (participates in β ladder)trans-115.5140.5169.6-59.8169.6000108E55 V58 H59 V68 I73 C86 F87 V88E55-I71 HydrophobicContact CG-CB 3.99Å; E55-I71 HydrophobicContact CG-CD1 4.14Å; E55-I71 HydrophobicContact CG-CG2 3.93Å; V58-I71 HydrophobicContact CB-CD1 4.31Å; V58-I71 HydrophobicContact CG1-CD1 4Å; V58-I71 HydrophobicContact CG1-CG2 4.2Å; H59-I71 HydrophobicContact CB-CD1 3.57Å; V68-I71 HydrophobicContact CG1-CD1 4.19Å; V68-I71 HydrophobicContact CG1-CG1 3.72Å; I71-I73 HydrophobicContact CG2-CD1 3.88Å; I71-C86 HydrophobicContact CG2-CB 4.45Å; I71-F87 CarbonylContact C-O 3.55Å; I71-F87 WeakPolarHBondContact CA-O 3.26Å; I71-V88 HydrophobicContact CG1-CG2 4.44Å
72I98.7Very high98.2Very high26 Ų2662.1 Ų62.113%0.13331%0.313CS..EExtended strand (participates in β ladder)trans-125.3107173.8-5490.7000108.5R70 G74 C86 F87 F121 Q126R70-I72 HydrophobicContact CG-CD1 3.95Å; I72-G74 PolarHBondContact O-N 3.37Å; I72-C86 CarbonylContact O-C 3.42Å; I72-C86 WeakPolarHBondContact O-CA 3.32Å; I72-C86 VanDerWaalsContact O-CB 3.26Å; I72-C86 WeakPolarHBondContact O-CB 3.32Å; I72-F87 HydrophobicContact CB-CB 4.29Å; I72-F87 HydrophobicContact CB-CD2 4.29Å; I72-F87 HydrophobicContact CD1-CB 4.09Å; I72-F87 PolarHBondContact N-O 3.47Å; I72-F87 PolarHBondContact O-N 2.56Å; I72-F121 HydrophobicContact CB-CD2 4.37Å; I72-F121 HydrophobicContact CB-CE2 4.23Å; I72-F121 HydrophobicContact CD1-CB 4.37Å; I72-F121 HydrophobicContact CD1-CD2 4.3Å; I72-F121 HydrophobicContact CD1-CG 4.13Å; I72-F121 HydrophobicContact CG1-CD1 4.43Å; I72-F121 HydrophobicContact CG1-CD2 4.21Å; I72-F121 HydrophobicContact CG1-CE1 4.48Å; I72-F121 HydrophobicContact CG1-CE2 4.27Å; I72-F121 HydrophobicContact CG1-CG 4.29Å; I72-F121 HydrophobicContact CG1-CZ 4.41Å; I72-F121 HydrophobicContact CG2-CD2 4.27Å; I72-F121 HydrophobicContact CG2-CE2 3.65Å; I72-F121 HydrophobicContact CG2-CZ 3.88Å; I72-Q126 HydrophobicContact CG2-CB 3.75Å
73I98.6Very high98.1Very high36 Ų3662.2 Ų62.219%0.18531%0.314CS..EExtended strand (participates in β ladder)trans-68.6130.7177.5-57-56.8000110.3E55 I71 L75 A82 C86E55-I73 HydrophobicContact CB-CD1 3.97Å; E55-I73 HydrophobicContact CB-CG1 4.09Å; E55-I73 HydrophobicContact CG-CD1 4.3Å; E55-I73 HydrophobicContact CG-CG1 4.44Å; I71-I73 HydrophobicContact CG2-CD1 3.88Å; I73-L75 HydrophobicContact CG2-CD2 4.05Å; I73-A82 HydrophobicContact CG2-CB 4.06Å; I73-C86 HydrophobicContact CD1-CB 4Å
74G98.6Very high98.1Very high0 Ų060.1 Ų60.10%030%0.299CS..EExtended strand (participates in β ladder)trans-74122.8173.700000110.4I72 A82 C83 F85 Q126I72-G74 PolarHBondContact O-N 3.37Å; G74-A82 WeakPolarHBondContact O-CA 3.48Å; G74-C83 PolarHBondContact O-N 2.9Å; G74-F85 VanDerWaalsContact CA-O 3.22Å; G74-F85 WeakPolarHBondContact CA-O 3.47Å; G74-F85 PolarHBondContact N-O 3.38Å; G74-Q126 CarbonylContact C-O 3.5Å; G74-Q126 VanDerWaalsContact CA-O 3.29Å; G74-Q126 WeakPolarHBondContact CA-O 3.3Å
75L98.6Very high98.1Very high45 Ų4553.4 Ų53.424%0.23627%0.27CS..EExtended strand (participates in β ladder)trans-111.7148.5-174.8-57.5179.5000111.6I73 K77 T81 C83 Q126 Y127 G128I73-L75 HydrophobicContact CG2-CD2 4.05Å; L75-K77 PolarHBondContact O-N 2.78Å; L75-T81 CarbonylContact C-O 3.58Å; L75-T81 VanDerWaalsContact CA-O 3.3Å; L75-T81 WeakPolarHBondContact CA-O 3.46Å; L75-C83 PolarHBondContact O-SG 3.38Å; L75-C83 VanDerWaalsContact O-SG 3.4Å; L75-Q126 PolarHBondContact N-O 2.58Å; L75-Y127 HydrophobicContact CB-CD1 4.17Å; L75-Y127 HydrophobicContact CB-CE1 4.32Å; L75-Y127 HydrophobicContact CD1-CE1 4.47Å; L75-Y127 CarbonylContact O-C 3.49Å; L75-Y127 WeakPolarHBondContact O-CA 2.93Å; L75-G128 PolarHBondContact O-N 2.83Å
76D98.4Very high98.2Very high13 Ų1352.8 Ų52.87%0.0727%0.266CS..  trans-61.4129.4163.2-175.5-65.8000109.2V78 K79 K80 T81 C83 G133 G134D76-V78 PolarHBondContact O-N 3.07Å; D76-V78 WeakPolarHBondContact OD1-CA 3.34Å; D76-V78 WeakPolarHBondContact OD1-CB 3.39Å; D76-V78 PolarHBondContact OD1-N 3.12Å; D76-K79 HydrophobicContact CB-CB 4.13Å; D76-K79 PolarHBondContact OD1-N 3.04Å; D76-K80 VanDerWaalsContact O-CA 3.27Å; D76-K80 WeakPolarHBondContact O-CA 3.45Å; D76-K80 PolarHBondContact O-N 3.29Å; D76-T81 PolarHBondContact N-O 2.86Å; D76-C83 HydrophobicContact CB-CB 4.39Å; D76-G133 WeakPolarHBondContact CA-O 3.34Å; D76-G134 PolarHBondContact OD2-N 3.31Å
77K97.8Very high98.2Very high130 Ų13052.1 Ų52.157%0.56526%0.258SS*.THydrogen-bonded Turntrans-60.3-31.2-176-169.6177.6176.6-176.90112.9L75 K80 Y127 G133L75-K77 PolarHBondContact O-N 2.78Å; K77-K80 VanDerWaalsContact O-CE 3.26Å; K77-K80 WeakPolarHBondContact O-CE 3.4Å; K77-K80 PolarHBondContact O-NZ 3.35Å; K77-Y127 HydrophobicContact CB-CG 4.47Å; K77-Y127 HydrophobicContact CG-CG 4.31Å; K77-G133 PolarHBondContact N-O 2.99Å
78V97Very high98.2Very high111 Ų11146.3 Ų46.367%0.67323%0.227SC*.THydrogen-bonded Turntrans-95.4-57-176.7-178.10000110.2D76 K80D76-V78 PolarHBondContact O-N 3.07Å; D76-V78 WeakPolarHBondContact OD1-CA 3.34Å; D76-V78 WeakPolarHBondContact OD1-CB 3.39Å; D76-V78 PolarHBondContact OD1-N 3.12Å; V78-K80 VanDerWaalsContact C-N 3.33Å; V78-K80 PolarHBondContact O-N 2.78Å
79K96.4Very high98.2Very high142 Ų14246 Ų4662%0.61723%0.225SC*.THydrogen-bonded Turntrans-77.8-18.3-172.9-63.5-178178.6-173.70113.8D76 T81D76-K79 HydrophobicContact CB-CB 4.13Å; D76-K79 PolarHBondContact OD1-N 3.04Å; K79-T81 HydrophobicContact CB-CG2 4.33Å; K79-T81 PolarHBondContact O-N 2.98Å
80K97.5Very high98.2Very high103 Ų10341.3 Ų41.345%0.44820%0.204SC..  trans57.824-175.4-50.7-57.8-174.5-172.90113.8D76 K77 V78 Y127D76-K80 VanDerWaalsContact O-CA 3.27Å; D76-K80 WeakPolarHBondContact O-CA 3.45Å; D76-K80 PolarHBondContact O-N 3.29Å; K77-K80 VanDerWaalsContact O-CE 3.26Å; K77-K80 WeakPolarHBondContact O-CE 3.4Å; K77-K80 PolarHBondContact O-NZ 3.35Å; V78-K80 VanDerWaalsContact C-N 3.33Å; V78-K80 PolarHBondContact O-N 2.78Å; K80-Y127 HydrophobicContact CD-CE1 3.78Å
81T97.8Very high98.3Very high80 Ų8043.2 Ų43.249%0.49121%0.212SC..SBendtrans-98.8158.1173.458.80000110.6L75 D76 K79 C83L75-T81 CarbonylContact C-O 3.58Å; L75-T81 VanDerWaalsContact CA-O 3.3Å; L75-T81 WeakPolarHBondContact CA-O 3.46Å; D76-T81 PolarHBondContact N-O 2.86Å; K79-T81 HydrophobicContact CB-CG2 4.33Å; K79-T81 PolarHBondContact O-N 2.98Å; T81-C83 PolarHBondContact O-N 2.84Å
82A98.1Very high98.2Very high27 Ų2745.7 Ų45.722%0.22323%0.228CC..EExtended strand (participates in β ladder)trans-54.2133.9176.700000111.6I73 G74I73-A82 HydrophobicContact CG2-CB 4.06Å; G74-A82 WeakPolarHBondContact O-CA 3.48Å
83C97.6Very high98.2Very high2 Ų247 Ų471%0.01423%0.231CC..EExtended strand (participates in β ladder)trans-119.227.5179.7710000112.8F51 G74 L75 D76 T81 F85 Q135 R148F51-C83 WeakPolarHBondContact CE1-O 3.46Å; G74-C83 PolarHBondContact O-N 2.9Å; L75-C83 PolarHBondContact O-SG 3.38Å; L75-C83 VanDerWaalsContact O-SG 3.4Å; D76-C83 HydrophobicContact CB-CB 4.39Å; T81-C83 PolarHBondContact O-N 2.84Å; C83-F85 VanDerWaalsContact SG-CD1 3.55Å; C83-F85 WeakPolarHBondContact SG-CE1 3.5Å; C83-Q135 WeakPolarHBondContact O-CG 3.44Å; C83-Q135 PolarHBondContact O-OE1 3.47Å; C83-R148 PolarHBondContact O-NH1 2.77Å
84G98.1Very high98.2Very high2 Ų246.8 Ų46.82%0.02124%0.239CC..EExtended strand (participates in β ladder)trans75.333.6165.500000114.5L49 Q135 R137 R148L49-G84 PolarHBondContact N-O 2.79Å; G84-Q135 PolarHBondContact O-OE1 3.06Å; G84-R137 PolarHBondContact O-NH2 3.31Å; G84-R148 PolarHBondContact O-NH1 3.36Å; G84-R148 PolarHBondContact O-NH2 2.79Å
85F98.8Very high98.2Very high13 Ų1348.4 Ų48.46%0.05725%0.247CC..EExtended strand (participates in β ladder)trans-148165.9162.578.1-84.2000109.7Y45 V46 G74 C83 F87 Q135Y45-F85 AromaticContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CE2-CB 3.7Å; Y45-F85 AromaticContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CD2 3.45Å; Y45-F85 VanDerWaalsContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CE2 4.26Å; Y45-F85 AromaticContact CE2-CG 3.78Å; Y45-F85 HydrophobicContact CE2-CG 3.78Å; V46-F85 CarbonylContact O-C 3.58Å; V46-F85 WeakPolarHBondContact O-CA 3.29Å; V46-F85 VanDerWaalsContact O-CB 3.29Å; V46-F85 WeakPolarHBondContact O-CB 3.43Å; G74-F85 VanDerWaalsContact CA-O 3.22Å; G74-F85 WeakPolarHBondContact CA-O 3.47Å; G74-F85 PolarHBondContact N-O 3.38Å; C83-F85 VanDerWaalsContact SG-CD1 3.55Å; C83-F85 WeakPolarHBondContact SG-CE1 3.5Å; F85-F87 HydrophobicContact CD2-CE2 4.36Å; F85-F87 HydrophobicContact CE2-CD2 4.37Å; F85-F87 AromaticContact CE2-CE2 3.62Å; F85-F87 HydrophobicContact CE2-CE2 3.62Å; F85-F87 AromaticContact CE2-CZ 3.91Å; F85-F87 HydrophobicContact CE2-CZ 3.91Å; F85-Q135 VanDerWaalsContact CD1-CD 3.45Å; F85-Q135 HydrophobicContact CD1-CG 3.7Å; F85-Q135 HydrophobicContact CE1-CG 4.09Å
86C98.8Very high98.2Very high0 Ų046.2 Ų46.20%024%0.236CC..EExtended strand (participates in β ladder)trans-149.9176.2168.469.60000110.7V46 L49 I71 I72 I73V46-C86 PolarHBondContact N-O 2.76Å; V46-C86 PolarHBondContact O-N 2.96Å; L49-C86 HydrophobicContact CD1-CB 4.17Å; I71-C86 HydrophobicContact CG2-CB 4.45Å; I72-C86 CarbonylContact O-C 3.42Å; I72-C86 WeakPolarHBondContact O-CA 3.32Å; I72-C86 VanDerWaalsContact O-CB 3.26Å; I72-C86 WeakPolarHBondContact O-CB 3.32Å; I73-C86 HydrophobicContact CD1-CB 4Å
87F98.9Very high98.2Very high3 Ų347.7 Ų47.71%0.01324%0.243CC..EExtended strand (participates in β ladder)trans-113.6139.6163.9-57.9-82.6000109.7T43 L44 Y45 I71 I72 F85 D118 F121 R125T43-F87 HydrophobicContact CG2-CB 4.26Å; T43-F87 HydrophobicContact CG2-CD1 4.49Å; L44-F87 CarbonylContact O-C 3.56Å; L44-F87 VanDerWaalsContact O-CA 3.23Å; L44-F87 WeakPolarHBondContact O-CA 3.47Å; Y45-F87 HydrophobicContact CD2-CE1 4.03Å; Y45-F87 HydrophobicContact CD2-CZ 4.44Å; I71-F87 CarbonylContact C-O 3.55Å; I71-F87 WeakPolarHBondContact CA-O 3.26Å; I72-F87 HydrophobicContact CB-CB 4.29Å; I72-F87 HydrophobicContact CB-CD2 4.29Å; I72-F87 HydrophobicContact CD1-CB 4.09Å; I72-F87 PolarHBondContact N-O 3.47Å; I72-F87 PolarHBondContact O-N 2.56Å; F85-F87 HydrophobicContact CD2-CE2 4.36Å; F85-F87 HydrophobicContact CE2-CD2 4.37Å; F85-F87 AromaticContact CE2-CE2 3.62Å; F85-F87 HydrophobicContact CE2-CE2 3.62Å; F85-F87 AromaticContact CE2-CZ 3.91Å; F85-F87 HydrophobicContact CE2-CZ 3.91Å; F87-D118 HydrophobicContact CD1-CB 4.35Å; F87-D118 WeakPolarHBondContact CE1-OD2 3.5Å; F87-F121 AromaticContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CE2 4.17Å; F87-F121 HydrophobicContact CE2-CD2 4.08Å; F87-F121 HydrophobicContact CE2-CE2 4.28Å; F87-F121 HydrophobicContact CG-CD2 4.31Å; F87-R125 HydrophobicContact CE2-CB 4.24Å; F87-R125 WeakPolarHBondContact CE2-O 3.24Å; F87-R125 HydrophobicContact CZ-CB 4.21Å
88V98.9Very high98.2Very high0 Ų044.1 Ų44.10%023%0.229CC..EExtended strand (participates in β ladder)trans-119.7118.1172.5-179.10000107.7T43 L44 V46 V58 F62 V68 I71 Y90T43-V88 CarbonylContact C-O 3.56Å; T43-V88 WeakPolarHBondContact CA-O 3.22Å; L44-V88 PolarHBondContact N-O 2.87Å; L44-V88 PolarHBondContact O-N 2.85Å; V46-V88 HydrophobicContact CG2-CB 4.5Å; V46-V88 HydrophobicContact CG2-CG2 3.8Å; V58-V88 HydrophobicContact CG1-CG2 3.78Å; F62-V88 HydrophobicContact CB-CG1 4.15Å; F62-V88 HydrophobicContact CD1-CB 3.98Å; F62-V88 HydrophobicContact CD1-CG1 3.79Å; F62-V88 HydrophobicContact CD1-CG2 3.8Å; F62-V88 HydrophobicContact CD2-CG2 4.41Å; F62-V88 HydrophobicContact CE1-CB 4.33Å; F62-V88 HydrophobicContact CE1-CG2 4.03Å; F62-V88 HydrophobicContact CG-CG1 4.17Å; F62-V88 HydrophobicContact CG-CG2 4.04Å; F62-V88 HydrophobicContact CZ-CG2 4.43Å; V68-V88 HydrophobicContact CG1-CG1 4Å; V68-V88 HydrophobicContact CG2-CG1 4.19Å; I71-V88 HydrophobicContact CG1-CG2 4.44Å; V88-Y90 HydrophobicContact CG1-CD2 4.21Å; V88-Y90 HydrophobicContact CG1-CE2 3.8Å
89E98.8Very high98.3Very high13 Ų1338.8 Ų38.86%0.06120%0.197CC..EExtended strand (participates in β ladder)trans-103.6124.6172.5-176176.8154.500109.1T43 K69 R70T43-E89 HydrophobicContact CG2-CB 4.49Å; K69-E89 WeakPolarHBondContact CA-O 3.24Å; K69-E89 HydrophobicContact CB-CG 4.48Å; K69-E89 WeakPolarHBondContact CB-O 3.29Å; K69-E89 HydrophobicContact CD-CG 4.28Å; K69-E89 WeakPolarHBondContact CD-OE1 3.47Å; K69-E89 WeakPolarHBondContact CE-OE1 3.29Å; K69-E89 PolarHBondContact N-O 3.33Å; K69-E89 IonicContact NZ-OE1 3.51Å; K69-E89 PolarHBondContact NZ-OE1 3.01Å; R70-E89 HydrophobicContact CG-CB 3.79Å; R70-E89 IonicContact CZ-OE2 3.98Å; R70-E89 PolarHBondContact N-O 2.57Å; R70-E89 IonicContact NE-OE2 3.61Å; R70-E89 PolarHBondContact NE-OE2 2.91Å; R70-E89 IonicContact NH2-OE2 2.65Å; R70-E89 PolarHBondContact NH2-OE2 3.1Å; R70-E89 PolarHBondContact O-N 3.02Å
90Y98.9Very high98.4Very high0 Ų032.3 Ų32.30%017%0.169CC..EExtended strand (participates in β ladder)trans-90.7160.6172-73.7-86000111.2N42 L44 F62 D67 V68 V88 T92 D95 A96 A99N42-Y90 VanDerWaalsContact CG-O 3.3Å; N42-Y90 PolarHBondContact ND2-O 3.35Å; N42-Y90 PolarHBondContact O-N 3.31Å; L44-Y90 HydrophobicContact CD1-CE2 4.16Å; F62-Y90 WeakPolarHBondContact CB-OH 3.15Å; F62-Y90 HydrophobicContact CD1-CE2 4.22Å; F62-Y90 VanDerWaalsContact CD1-OH 3.29Å; F62-Y90 WeakPolarHBondContact CD1-OH 3.35Å; F62-Y90 PolarHBondContact O-OH 2.92Å; D67-Y90 WeakPolarHBondContact O-CD1 3.42Å; V68-Y90 HydrophobicContact CG2-CD1 4.29Å; V68-Y90 HydrophobicContact CG2-CE1 3.83Å; V88-Y90 HydrophobicContact CG1-CD2 4.21Å; V88-Y90 HydrophobicContact CG1-CE2 3.8Å; Y90-T92 WeakPolarHBondContact CB-O 3.13Å; Y90-D95 HydrophobicContact CD1-CB 3.46Å; Y90-D95 VanDerWaalsContact CD1-CB 3.46Å; Y90-D95 HydrophobicContact CE1-CB 4.05Å; Y90-D95 HydrophobicContact CG-CB 3.85Å; Y90-A96 HydrophobicContact CD2-CB 3.63Å; Y90-A96 HydrophobicContact CE2-CB 4.3Å; Y90-A96 HydrophobicContact CG-CB 4.25Å; Y90-A99 HydrophobicContact CE2-CB 3.9Å; Y90-A99 VanDerWaalsContact OH-CB 3.32Å; Y90-A99 WeakPolarHBondContact OH-CB 3.4Å
91Y98.5Very high98.4Very high145 Ų14530.7 Ų30.757%0.56916%0.16SC*.SBendtrans-65.9-41168.7-76.3-79.5000111.8D67 K69D67-Y91 HydrophobicContact CB-CD2 3.71Å; D67-Y91 HydrophobicContact CB-CE2 4.3Å; D67-Y91 WeakPolarHBondContact O-CD2 3.2Å; D67-Y91 PolarHBondContact O-N 2.91Å; K69-Y91 HydrophobicContact CB-CD1 4.11Å; K69-Y91 HydrophobicContact CB-CD2 3.86Å; K69-Y91 HydrophobicContact CB-CE1 4.03Å; K69-Y91 HydrophobicContact CB-CE2 3.77Å; K69-Y91 HydrophobicContact CB-CG 4.04Å; K69-Y91 HydrophobicContact CD-CD1 4.05Å; K69-Y91 HydrophobicContact CD-CE1 4.02Å; K69-Y91 HydrophobicContact CG-CD1 4.15Å; K69-Y91 HydrophobicContact CG-CE1 3.77Å; K69-Y91 HydrophobicContact CG-CE2 4.31Å
92T98.4Very high98.4Very high69 Ų6933.5 Ų33.542%0.42317%0.166SC..SBendtrans-116.5154.8-178.184.70000112.6Y90 G94 D95Y90-T92 WeakPolarHBondContact CB-O 3.13Å; T92-G94 VanDerWaalsContact C-N 3.32Å; T92-G94 PolarHBondContact OG1-N 3.07Å; T92-D95 PolarHBondContact OG1-N 2.84Å; T92-D95 PolarHBondContact OG1-OD1 2.59Å; T92-D95 PolarHBondContact OG1-OD2 2.72Å
93R98.1Very high98.4Very high52 Ų5232.5 Ų32.520%0.19616%0.157CC..Hα-helixtrans-64.8-36.7172.2172.265.3-173.7-164.51.5111.7L38 S41 D95 A96 E97L38-R93 PolarHBondContact O-NH1 3Å; S41-R93 WeakPolarHBondContact O-CD 3.26Å; S41-R93 PolarHBondContact O-NH1 2.73Å; R93-D95 VanDerWaalsContact C-N 3.32Å; R93-D95 PolarHBondContact O-N 3.36Å; R93-A96 PolarHBondContact O-N 3.2Å; R93-E97 HydrophobicContact CG-CG 4.36Å; R93-E97 IonicContact CZ-OE1 3.13Å; R93-E97 IonicContact NE-OE1 3.7Å; R93-E97 PolarHBondContact NE-OE1 3.26Å; R93-E97 IonicContact NH2-OE1 2.76Å; R93-E97 WeakPolarHBondContact O-CG 3.33Å; R93-E97 PolarHBondContact O-N 2.88Å
94G98.4Very high98.4Very high33 Ų3334.6 Ų34.634%0.3417%0.168SC..Hα-helixtrans-60.6-41.3-178.900000112.5T92 E97 N98T92-G94 VanDerWaalsContact C-N 3.32Å; T92-G94 PolarHBondContact OG1-N 3.07Å; G94-E97 WeakPolarHBondContact O-CB 3.21Å; G94-E97 PolarHBondContact O-N 2.82Å; G94-N98 PolarHBondContact O-N 3.31Å; G94-N98 PolarHBondContact O-ND2 2.81Å
95D98.6Very high98.4Very high33 Ų3336.4 Ų36.418%0.17619%0.187CC..Hα-helixtrans-65.4-40.7177-55-34.3000111.7Y90 T92 R93 E97 N98 A99Y90-D95 HydrophobicContact CD1-CB 3.46Å; Y90-D95 VanDerWaalsContact CD1-CB 3.46Å; Y90-D95 HydrophobicContact CE1-CB 4.05Å; Y90-D95 HydrophobicContact CG-CB 3.85Å; T92-D95 PolarHBondContact OG1-N 2.84Å; T92-D95 PolarHBondContact OG1-OD1 2.59Å; T92-D95 PolarHBondContact OG1-OD2 2.72Å; R93-D95 VanDerWaalsContact C-N 3.32Å; R93-D95 PolarHBondContact O-N 3.36Å; D95-E97 VanDerWaalsContact C-N 3.32Å; D95-E97 PolarHBondContact O-N 3.17Å; D95-N98 WeakPolarHBondContact O-CB 3.23Å; D95-N98 PolarHBondContact O-N 3.42Å; D95-A99 PolarHBondContact O-N 2.79Å
96A98.6Very high98.4Very high0 Ų038 Ų380%020%0.198CC..Hα-helixtrans-64.3-37.4174.700000112L44 Y90 R93 A99 M100 W117L44-A96 HydrophobicContact CD2-CB 4.41Å; L44-A96 HydrophobicContact CG-CB 4.31Å; Y90-A96 HydrophobicContact CD2-CB 3.63Å; Y90-A96 HydrophobicContact CE2-CB 4.3Å; Y90-A96 HydrophobicContact CG-CB 4.25Å; R93-A96 PolarHBondContact O-N 3.2Å; A96-A99 PolarHBondContact O-N 3.22Å; A96-M100 WeakPolarHBondContact O-CG 3.47Å; A96-M100 PolarHBondContact O-N 2.7Å; A96-W117 HydrophobicContact CB-CH2 3.81Å; A96-W117 HydrophobicContact CB-CZ3 3.63Å
97E98.4Very high98.3Very high44 Ų4445.5 Ų45.521%0.20623%0.226CC..Hα-helixtrans-66.2-39.1174.6-73.1178.5-175.200111.9I17 R93 G94 D95 A99 M100 R101 W117I17-E97 HydrophobicContact CB-CG 4.46Å; I17-E97 HydrophobicContact CG2-CB 3.94Å; I17-E97 HydrophobicContact CG2-CG 4.03Å; R93-E97 HydrophobicContact CG-CG 4.36Å; R93-E97 IonicContact CZ-OE1 3.13Å; R93-E97 IonicContact NE-OE1 3.7Å; R93-E97 PolarHBondContact NE-OE1 3.26Å; R93-E97 IonicContact NH2-OE1 2.76Å; R93-E97 WeakPolarHBondContact O-CG 3.33Å; R93-E97 PolarHBondContact O-N 2.88Å; G94-E97 WeakPolarHBondContact O-CB 3.21Å; G94-E97 PolarHBondContact O-N 2.82Å; D95-E97 VanDerWaalsContact C-N 3.32Å; D95-E97 PolarHBondContact O-N 3.17Å; E97-A99 VanDerWaalsContact C-N 3.31Å; E97-A99 PolarHBondContact O-N 3.3Å; E97-M100 WeakPolarHBondContact O-CB 3.37Å; E97-M100 PolarHBondContact O-N 3.22Å; E97-R101 WeakPolarHBondContact O-CG 3.26Å; E97-R101 PolarHBondContact O-N 3.4Å; E97-R101 IonicContact OE2-NH1 3.84Å; E97-R101 IonicContact OE2-NH2 3.5Å; E97-W117 HydrophobicContact CB-CH2 4.44Å; E97-W117 HydrophobicContact CG-CH2 3.71Å; E97-W117 HydrophobicContact CG-CZ2 3.79Å
98N98.3Very high98.3Very high54 Ų5446.2 Ų46.229%0.28923%0.23SC..Hα-helixtrans-60.2-42173-69.3-24.4000111.4C65 G94 D95 M100 R101 F102C65-N98 HydrophobicContact CB-CB 3.96Å; G94-N98 PolarHBondContact O-N 3.31Å; G94-N98 PolarHBondContact O-ND2 2.81Å; D95-N98 WeakPolarHBondContact O-CB 3.23Å; D95-N98 PolarHBondContact O-N 3.42Å; N98-M100 PolarHBondContact O-N 2.81Å; N98-R101 PolarHBondContact O-N 2.82Å; N98-R101 PolarHBondContact OD1-NH1 3.47Å; N98-F102 HydrophobicContact CB-CD2 4.13Å; N98-F102 HydrophobicContact CB-CE2 4.31Å; N98-F102 WeakPolarHBondContact O-CB 3.48Å; N98-F102 WeakPolarHBondContact O-CD2 3.4Å; N98-F102 PolarHBondContact O-N 3.04Å
99A98.6Very high98.2Very high0 Ų049.1 Ų49.10%025%0.245CC..Hα-helixtrans-64.1-39.6174.900000112.5L44 F62 C65 Y90 D95 A96 E97 R101 V103 N104L44-A99 HydrophobicContact CD1-CB 3.72Å; F62-A99 HydrophobicContact CD1-CB 4.32Å; F62-A99 HydrophobicContact CE1-CB 4.43Å; C65-A99 HydrophobicContact CB-CB 3.96Å; Y90-A99 HydrophobicContact CE2-CB 3.9Å; Y90-A99 VanDerWaalsContact OH-CB 3.32Å; Y90-A99 WeakPolarHBondContact OH-CB 3.4Å; D95-A99 PolarHBondContact O-N 2.79Å; A96-A99 PolarHBondContact O-N 3.22Å; E97-A99 VanDerWaalsContact C-N 3.31Å; E97-A99 PolarHBondContact O-N 3.3Å; A99-R101 VanDerWaalsContact C-N 3.28Å; A99-R101 PolarHBondContact O-N 3.31Å; A99-V103 HydrophobicContact CB-CB 4.49Å; A99-V103 WeakPolarHBondContact O-CA 3.46Å; A99-V103 WeakPolarHBondContact O-CB 3.27Å; A99-V103 PolarHBondContact O-N 3.18Å; A99-N104 PolarHBondContact O-N 3.38Å
100M98.3Very high98Very high5 Ų555 Ų553%0.02528%0.277CS..Hα-helixtrans-62.4-33.1173.5-72.4-68.9-63.200113.1Y16 I17 L44 A96 E97 N98 N104 T115 W117Y16-M100 VanDerWaalsContact O-CE 3.29Å; Y16-M100 WeakPolarHBondContact O-CE 3.02Å; I17-M100 HydrophobicContact CG2-CB 4.3Å; L44-M100 HydrophobicContact CD1-CG 4.15Å; L44-M100 HydrophobicContact CD1-SD 4.31Å; L44-M100 HydrophobicContact CD2-CG 3.71Å; L44-M100 HydrophobicContact CD2-SD 3.67Å; A96-M100 WeakPolarHBondContact O-CG 3.47Å; A96-M100 PolarHBondContact O-N 2.7Å; E97-M100 WeakPolarHBondContact O-CB 3.37Å; E97-M100 PolarHBondContact O-N 3.22Å; N98-M100 PolarHBondContact O-N 2.81Å; M100-N104 WeakPolarHBondContact O-CB 3.1Å; M100-T115 PolarHBondContact SD-OG1 3.46Å; M100-W117 HydrophobicContact CB-CZ2 4.23Å; M100-W117 HydrophobicContact CG-CD2 4.43Å; M100-W117 HydrophobicContact CG-CH2 3.87Å; M100-W117 HydrophobicContact CG-CZ2 3.5Å; M100-W117 HydrophobicContact CG-CZ3 4.46Å
101R97.4Very high98Very high69 Ų6956.6 Ų56.626%0.2628%0.283SS..Hα-helixtrans-78.3-47177.6-69.6170.9-175.7115.311.3113.4D14 I17 E97 N98 A99D14-R101 IonicContact OD2-CZ 3.72Å; D14-R101 IonicContact OD2-NE 2.66Å; D14-R101 PolarHBondContact OD2-NE 3.41Å; D14-R101 IonicContact OD2-NH2 3.61Å; D14-R101 PolarHBondContact OD2-NH2 3.04Å; I17-R101 HydrophobicContact CG2-CG 4.13Å; E97-R101 WeakPolarHBondContact O-CG 3.26Å; E97-R101 PolarHBondContact O-N 3.4Å; E97-R101 IonicContact OE2-NH1 3.84Å; E97-R101 IonicContact OE2-NH2 3.5Å; N98-R101 PolarHBondContact O-N 2.82Å; N98-R101 PolarHBondContact OD1-NH1 3.47Å; A99-R101 VanDerWaalsContact C-N 3.28Å; A99-R101 PolarHBondContact O-N 3.31Å
102F97.8Very high97.9Very high140 Ų14053.4 Ų53.461%0.61428%0.275SS*.Hα-helixtrans-110-22.1-162.8-55.1-57.6000114.2N98 T106N98-F102 HydrophobicContact CB-CD2 4.13Å; N98-F102 HydrophobicContact CB-CE2 4.31Å; N98-F102 WeakPolarHBondContact O-CB 3.48Å; N98-F102 WeakPolarHBondContact O-CD2 3.4Å; N98-F102 PolarHBondContact O-N 3.04Å; F102-T106 WeakPolarHBondContact O-CG2 3.45Å
103V98.2Very high97.9Very high6 Ų650.2 Ų50.24%0.03626%0.256CS..THydrogen-bonded Turntrans-103.7-32.2-179.1171.50000111.3L61 F62 C65 A99 G105 T106 I113L61-V103 HydrophobicContact CD2-CG1 3.97Å; L61-V103 HydrophobicContact CG-CG1 4.04Å; F62-V103 HydrophobicContact CD2-CG1 4.4Å; F62-V103 HydrophobicContact CE1-CG1 4.21Å; F62-V103 HydrophobicContact CE2-CG1 3.93Å; F62-V103 HydrophobicContact CZ-CG1 3.8Å; C65-V103 WeakPolarHBondContact SG-CG2 3.43Å; A99-V103 HydrophobicContact CB-CB 4.49Å; A99-V103 WeakPolarHBondContact O-CA 3.46Å; A99-V103 WeakPolarHBondContact O-CB 3.27Å; A99-V103 PolarHBondContact O-N 3.18Å; V103-G105 PolarHBondContact O-N 2.74Å; V103-T106 WeakPolarHBondContact O-CB 3.3Å; V103-T106 WeakPolarHBondContact O-CG2 3.33Å; V103-T106 PolarHBondContact O-N 2.8Å; V103-T106 PolarHBondContact O-OG1 2.83Å; V103-I113 HydrophobicContact CG1-CD1 3.75Å
104N98Very high97.9Very high46 Ų4653.1 Ų53.125%0.24627%0.267CS..THydrogen-bonded Turntrans-56.1131174.4-165.614.8000111.6A99 M100 T106 R114 T115A99-N104 PolarHBondContact O-N 3.38Å; M100-N104 WeakPolarHBondContact O-CB 3.1Å; N104-T106 PolarHBondContact O-N 2.65Å; N104-R114 WeakPolarHBondContact OD1-CA 3.41Å; N104-T115 WeakPolarHBondContact CB-OG1 3.38Å; N104-T115 PolarHBondContact OD1-N 2.88Å; N104-T115 PolarHBondContact OD1-OG1 2.76Å
105G97.4Very high98Very high40 Ų4051.7 Ų51.741%0.41225%0.251SS..THydrogen-bonded Turntrans75.92.7-179.200000114.8V103 I112 I113V103-G105 PolarHBondContact O-N 2.74Å; G105-I112 WeakPolarHBondContact O-CG2 3.48Å; G105-I113 VanDerWaalsContact CA-O 3.32Å; G105-I113 WeakPolarHBondContact CA-O 3.44Å; G105-I113 PolarHBondContact N-O 3.29Å
106T98.3Very high97.9Very high47 Ų4750.3 Ų50.329%0.28824%0.244SC..  trans-86179171.6710000111.8F102 V103 N104 I112 I113F102-T106 WeakPolarHBondContact O-CG2 3.45Å; V103-T106 WeakPolarHBondContact O-CB 3.3Å; V103-T106 WeakPolarHBondContact O-CG2 3.33Å; V103-T106 PolarHBondContact O-N 2.8Å; V103-T106 PolarHBondContact O-OG1 2.83Å; N104-T106 PolarHBondContact O-N 2.65Å; T106-I112 CarbonylContact O-C 3.56Å; T106-I112 VanDerWaalsContact O-CA 3.32Å; T106-I112 WeakPolarHBondContact O-CA 3.3Å; T106-I113 PolarHBondContact O-N 3.44Å
107R98.1Very high97.9Very high156 Ų15650.5 Ų50.559%0.58925%0.245SC*.EExtended strand (participates in β ladder)trans-96.7137.5-177.2-70.2179.1178.6-91.9-0.8112.2D110 R111 I112R107-D110 PolarHBondContact NH1-O 2.67Å; R107-R111 CarbonylContact C-O 3.48Å; R107-R111 VanDerWaalsContact CA-O 3.25Å; R107-R111 WeakPolarHBondContact CA-O 3.22Å; R107-I112 HydrophobicContact CG-CD1 3.56Å
108L98.2Very high98Very high18 Ų1848.7 Ų48.79%0.09424%0.236CC..EExtended strand (participates in β ladder)trans-136.7125.9162.6-176.156.5000108.1L49 T53 Q57 V58 L61 D110 R111 I113L49-L108 HydrophobicContact CD2-CD2 3.93Å; T53-L108 HydrophobicContact CG2-CD2 3.75Å; T53-L108 HydrophobicContact CG2-CG 4.07Å; Q57-L108 HydrophobicContact CB-CD1 4.29Å; V58-L108 HydrophobicContact CG2-CD2 4.12Å; L61-L108 HydrophobicContact CD2-CB 4.04Å; L61-L108 HydrophobicContact CD2-CD1 4.21Å; L61-L108 HydrophobicContact CD2-CD2 4.09Å; L61-L108 HydrophobicContact CD2-CG 4.35Å; L108-D110 VanDerWaalsContact C-N 3.29Å; L108-D110 PolarHBondContact O-N 3.47Å; L108-R111 PolarHBondContact N-O 2.99Å; L108-R111 WeakPolarHBondContact O-CB 3.44Å; L108-R111 PolarHBondContact O-N 2.98Å; L108-I113 HydrophobicContact CB-CD1 4.47Å; L108-I113 HydrophobicContact CB-CG2 3.71Å
109D96.5Very high97.9Very high61 Ų6147 Ų4733%0.32623%0.229SC..THydrogen-bonded Turntrans48.648.4-170.6-62.4-40.1000113T53 Q57 R111T53-D109 VanDerWaalsContact CA-OD2 3.26Å; T53-D109 WeakPolarHBondContact CA-OD2 3.43Å; T53-D109 VanDerWaalsContact CB-OD2 3.24Å; T53-D109 WeakPolarHBondContact CB-OD2 3.37Å; T53-D109 WeakPolarHBondContact CG2-OD2 3.24Å; T53-D109 PolarHBondContact OG1-OD2 2.92Å; Q57-D109 PolarHBondContact NE2-OD1 3.32Å; D109-R111 WeakPolarHBondContact O-CG 3.29Å; D109-R111 PolarHBondContact O-N 3.49Å; D109-R111 VanDerWaalsContact O-N 3.09Å
110D95.4Very high97.8Very high136 Ų13648.1 Ų48.173%0.72724%0.241SC*.THydrogen-bonded Turntrans60.412.7-176.3-70.1-37.8000116.2R107 L108R107-D110 PolarHBondContact NH1-O 2.67Å; L108-D110 VanDerWaalsContact C-N 3.29Å; L108-D110 PolarHBondContact O-N 3.47Å
111R97.6Very high97.7Very high35 Ų3549.4 Ų49.413%0.13225%0.247CC..EExtended strand (participates in β ladder)trans-109.4135.2178-57.7-177.868.783.7-0.4111.5N48 R107 L108 D109 I113 D145N48-R111 WeakPolarHBondContact O-CD 3.47Å; N48-R111 PolarHBondContact O-NE 3.04Å; N48-R111 PolarHBondContact OD1-NH2 3.17Å; R107-R111 CarbonylContact C-O 3.48Å; R107-R111 VanDerWaalsContact CA-O 3.25Å; R107-R111 WeakPolarHBondContact CA-O 3.22Å; L108-R111 PolarHBondContact N-O 2.99Å; L108-R111 WeakPolarHBondContact O-CB 3.44Å; L108-R111 PolarHBondContact O-N 2.98Å; D109-R111 WeakPolarHBondContact O-CG 3.29Å; D109-R111 PolarHBondContact O-N 3.49Å; D109-R111 VanDerWaalsContact O-N 3.09Å; R111-I113 PolarHBondContact O-N 3.34Å; R111-I113 VanDerWaalsContact O-N 3.15Å; R111-D145 IonicContact CZ-OD2 3.69Å; R111-D145 VanDerWaalsContact CZ-OD2 3.23Å; R111-D145 VanDerWaalsContact NH1-CG 3.29Å; R111-D145 IonicContact NH1-OD1 2.64Å; R111-D145 PolarHBondContact NH1-OD1 2.89Å; R111-D145 VanDerWaalsContact NH1-OD1 3.07Å; R111-D145 IonicContact NH1-OD2 2.91Å; R111-D145 PolarHBondContact NH1-OD2 3.28Å; R111-D145 IonicContact NH2-OD2 3.34Å; R111-D145 PolarHBondContact NH2-OD2 2.95Å
112I98.2Very high97.6Very high78 Ų7851.5 Ų51.540%0.426%0.258SS..EExtended strand (participates in β ladder)trans-70.2108.5171.2-58.6-63.9000108.8N48 G105 T106 R107N48-I112 WeakPolarHBondContact CB-O 3.25Å; N48-I112 PolarHBondContact ND2-O 2.74Å; G105-I112 WeakPolarHBondContact O-CG2 3.48Å; T106-I112 CarbonylContact O-C 3.56Å; T106-I112 VanDerWaalsContact O-CA 3.32Å; T106-I112 WeakPolarHBondContact O-CA 3.3Å; R107-I112 HydrophobicContact CG-CD1 3.56Å
113I98.5Very high97.5Very high2 Ų251.9 Ų51.91%0.0126%0.261CS..  trans-82.2151.4-179.966.6176000110.5V46 L49 L61 F62 V103 G105 T106 L108 R111V46-I113 HydrophobicContact CG1-CB 4.4Å; V46-I113 HydrophobicContact CG1-CD1 4.28Å; L49-I113 HydrophobicContact CD2-CB 4.47Å; L49-I113 HydrophobicContact CD2-CG2 3.65Å; L61-I113 HydrophobicContact CD2-CD1 3.77Å; F62-I113 HydrophobicContact CE2-CD1 4Å; F62-I113 HydrophobicContact CZ-CD1 4.14Å; V103-I113 HydrophobicContact CG1-CD1 3.75Å; G105-I113 VanDerWaalsContact CA-O 3.32Å; G105-I113 WeakPolarHBondContact CA-O 3.44Å; G105-I113 PolarHBondContact N-O 3.29Å; T106-I113 PolarHBondContact O-N 3.44Å; L108-I113 HydrophobicContact CB-CD1 4.47Å; L108-I113 HydrophobicContact CB-CG2 3.71Å; R111-I113 PolarHBondContact O-N 3.34Å; R111-I113 VanDerWaalsContact O-N 3.15Å
114R98.2Very high97.4Very high113 Ų11353.2 Ų53.243%0.42628%0.277SS..EExtended strand (participates in β ladder)trans-121125.2174.9179.7-174.5176.3-87.7-1109.2G47 N104 D116G47-R114 PolarHBondContact N-O 3.33Å; G47-R114 PolarHBondContact O-N 3.05Å; G47-R114 VanDerWaalsContact O-N 3.12Å; N104-R114 WeakPolarHBondContact OD1-CA 3.41Å; R114-D116 IonicContact CZ-OD2 2.83Å; R114-D116 VanDerWaalsContact CZ-OD2 3.27Å; R114-D116 IonicContact NH1-OD2 3.23Å; R114-D116 PolarHBondContact NH1-OD2 2.86Å; R114-D116 IonicContact NH2-OD1 2.84Å; R114-D116 IonicContact NH2-OD2 2.67Å; R114-D116 PolarHBondContact NH2-OD2 2.84Å
115T98.5Very high97.4Very high2 Ų252.6 Ų52.61%0.01227%0.271CS..EExtended strand (participates in β ladder)trans-97.7152.4170.5620000110.8Y45 V46 F62 M100 N104Y45-T115 CarbonylContact O-C 3.49Å; Y45-T115 VanDerWaalsContact O-CA 3.24Å; Y45-T115 WeakPolarHBondContact O-CA 3.16Å; V46-T115 HydrophobicContact CG2-CG2 4.34Å; F62-T115 HydrophobicContact CE1-CG2 4.05Å; F62-T115 HydrophobicContact CZ-CG2 3.92Å; M100-T115 PolarHBondContact SD-OG1 3.46Å; N104-T115 WeakPolarHBondContact CB-OG1 3.38Å; N104-T115 PolarHBondContact OD1-N 2.88Å; N104-T115 PolarHBondContact OD1-OG1 2.76Å
116D98.5Very high97.5Very high5 Ų551.6 Ų51.63%0.02726%0.255CS..EExtended strand (participates in β ladder)trans-147.3152.1174.5-149-15.5000109.5S20 L44 Y45 R114 D118S20-D116 VanDerWaalsContact CB-OD1 3.27Å; S20-D116 WeakPolarHBondContact CB-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD2 3.05Å; L44-D116 CarbonylContact C-O 3.46Å; L44-D116 WeakPolarHBondContact CA-O 3.23Å; Y45-D116 HydrophobicContact CD1-CB 4.24Å; Y45-D116 PolarHBondContact N-O 2.71Å; Y45-D116 PolarHBondContact O-N 3.39Å; R114-D116 IonicContact CZ-OD2 2.83Å; R114-D116 VanDerWaalsContact CZ-OD2 3.27Å; R114-D116 IonicContact NH1-OD2 3.23Å; R114-D116 PolarHBondContact NH1-OD2 2.86Å; R114-D116 IonicContact NH2-OD1 2.84Å; R114-D116 IonicContact NH2-OD2 2.67Å; R114-D116 PolarHBondContact NH2-OD2 2.84Å; D116-D118 PolarHBondContact O-N 3.45Å
117W98.6Very high97.5Very high4 Ų452.3 Ų52.32%0.01525%0.253CS..EExtended strand (participates in β ladder)trans-65.3137.9172.7-68.2113.6000110.3I17 L38 S41 L44 A96 E97 M100I17-W117 HydrophobicContact CB-CZ2 4.34Å; I17-W117 PolarHBondContact O-NE1 2.96Å; L38-W117 HydrophobicContact CB-CB 4.38Å; L38-W117 VanDerWaalsContact CD2-C 3.42Å; L38-W117 HydrophobicContact CD2-CB 3.85Å; L38-W117 WeakPolarHBondContact CD2-O 3.44Å; S41-W117 VanDerWaalsContact O-CZ3 3.3Å; S41-W117 WeakPolarHBondContact O-CZ3 3.39Å; L44-W117 HydrophobicContact CD2-CD2 3.97Å; L44-W117 HydrophobicContact CD2-CE3 3.29Å; L44-W117 HydrophobicContact CD2-CH2 3.97Å; L44-W117 HydrophobicContact CD2-CZ3 3.29Å; L44-W117 HydrophobicContact CG-CZ3 4.41Å; A96-W117 HydrophobicContact CB-CH2 3.81Å; A96-W117 HydrophobicContact CB-CZ3 3.63Å; E97-W117 HydrophobicContact CB-CH2 4.44Å; E97-W117 HydrophobicContact CG-CH2 3.71Å; E97-W117 HydrophobicContact CG-CZ2 3.79Å; M100-W117 HydrophobicContact CB-CZ2 4.23Å; M100-W117 HydrophobicContact CG-CD2 4.43Å; M100-W117 HydrophobicContact CG-CH2 3.87Å; M100-W117 HydrophobicContact CG-CZ2 3.5Å; M100-W117 HydrophobicContact CG-CZ3 4.46Å
118D98.6Very high97.5Very high5 Ų545 Ų453%0.02723%0.227CC..  trans-118.2139.4176.8-171.3-96.2000110.6S41 T43 F87 D116 G120 R125S41-D118 WeakPolarHBondContact CB-O 3.21Å; S41-D118 PolarHBondContact OG-O 3.16Å; T43-D118 HydrophobicContact CG2-CB 4.04Å; T43-D118 WeakPolarHBondContact O-CB 3.38Å; T43-D118 PolarHBondContact O-N 3.22Å; F87-D118 HydrophobicContact CD1-CB 4.35Å; F87-D118 WeakPolarHBondContact CE1-OD2 3.5Å; D116-D118 PolarHBondContact O-N 3.45Å; D118-G120 PolarHBondContact O-N 3.5Å; D118-G120 VanDerWaalsContact OD1-C 3.27Å; D118-G120 PolarHBondContact OD1-N 2.88Å; D118-R125 IonicContact OD1-CZ 2.74Å; D118-R125 IonicContact OD1-NH1 3.17Å; D118-R125 PolarHBondContact OD1-NH1 3.37Å; D118-R125 IonicContact OD1-NH2 3.27Å; D118-R125 IonicContact OD2-CZ 3.05Å; D118-R125 IonicContact OD2-NH1 3.96Å; D118-R125 PolarHBondContact OD2-NH1 2.98Å; D118-R125 IonicContact OD2-NH2 3.07Å; D118-R125 PolarHBondContact OD2-NH2 3.4Å
119A97.8Very high97.4Very high18 Ų1848.6 Ų48.615%0.14924%0.239CC..SBendtrans-71.31.7-17600000113.9F27 Q34 L37 L38F27-A119 HydrophobicContact CD2-CB 4.26Å; F27-A119 HydrophobicContact CE2-CB 4.12Å; Q34-A119 HydrophobicContact CG-CB 4.28Å; L37-A119 HydrophobicContact CB-CB 3.98Å; L37-A119 HydrophobicContact CD1-CB 4.35Å; L38-A119 HydrophobicContact CD2-CB 4.28Å; L38-A119 HydrophobicContact CG-CB 4.37Å
120G95.1Very high97.5Very high24 Ų2446.2 Ų46.225%0.24723%0.229CC..  trans116.3137.8-178.200000110.8D118 K122 R125D118-G120 PolarHBondContact O-N 3.5Å; D118-G120 VanDerWaalsContact OD1-C 3.27Å; D118-G120 PolarHBondContact OD1-N 2.88Å; G120-K122 PolarHBondContact O-N 3.49Å; G120-R125 PolarHBondContact O-NH1 3.15Å
121F96Very high97.5Very high33 Ų3349.1 Ų49.115%0.14524%0.235CC..  trans-65135.5177.5-179.6-98.1000111.2I72 F87 R125 Q126I72-F121 HydrophobicContact CB-CD2 4.37Å; I72-F121 HydrophobicContact CB-CE2 4.23Å; I72-F121 HydrophobicContact CD1-CB 4.37Å; I72-F121 HydrophobicContact CD1-CD2 4.3Å; I72-F121 HydrophobicContact CD1-CG 4.13Å; I72-F121 HydrophobicContact CG1-CD1 4.43Å; I72-F121 HydrophobicContact CG1-CD2 4.21Å; I72-F121 HydrophobicContact CG1-CE1 4.48Å; I72-F121 HydrophobicContact CG1-CE2 4.27Å; I72-F121 HydrophobicContact CG1-CG 4.29Å; I72-F121 HydrophobicContact CG1-CZ 4.41Å; I72-F121 HydrophobicContact CG2-CD2 4.27Å; I72-F121 HydrophobicContact CG2-CE2 3.65Å; I72-F121 HydrophobicContact CG2-CZ 3.88Å; F87-F121 AromaticContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CE2 4.17Å; F87-F121 HydrophobicContact CE2-CD2 4.08Å; F87-F121 HydrophobicContact CE2-CE2 4.28Å; F87-F121 HydrophobicContact CG-CD2 4.31Å; F121-R125 HydrophobicContact CD2-CB 4.36Å; F121-R125 HydrophobicContact CE2-CB 4.21Å; F121-Q126 HydrophobicContact CE2-CB 4.1Å; F121-Q126 HydrophobicContact CZ-CB 4.33Å
122K96Very high97.4Very high112 Ų11249.5 Ų49.549%0.48724%0.243SC..  trans-132.9146.9170.3-66.3-170.4179.2-1760108.3G120 G124 R125G120-K122 PolarHBondContact O-N 3.49Å; K122-G124 PolarHBondContact O-N 3.17Å; K122-R125 HydrophobicContact CB-CG 4.39Å; K122-R125 VanDerWaalsContact O-CB 3.25Å; K122-R125 WeakPolarHBondContact O-CB 3.4Å; K122-R125 VanDerWaalsContact O-CG 3.3Å; K122-R125 WeakPolarHBondContact O-CG 3.45Å; K122-R125 PolarHBondContact O-N 3.34Å
123E96Very high97.3Very high148 Ų14845.9 Ų45.969%0.69223%0.225SC*.THydrogen-bonded Turntrans-53.4137.5178.6-171.854-141.400111.4Q126E123-Q126 PolarHBondContact OE1-NE2 2.66Å
124G96.8Very high97.2Very high35 Ų3546.1 Ų46.136%0.36123%0.228SC..THydrogen-bonded Turntrans91.6-17.5-173.900000114.5K122 Q126 Y127K122-G124 PolarHBondContact O-N 3.17Å; G124-Q126 VanDerWaalsContact C-N 3.27Å; G124-Q126 VanDerWaalsContact C-OE1 3.24Å; G124-Q126 PolarHBondContact O-N 2.85Å; G124-Y127 PolarHBondContact O-N 3.33Å
125R97.8Very high97.2Very high32 Ų3241.6 Ų41.612%0.12121%0.212CC..THydrogen-bonded Turntrans-74.4-17.1177.8-64.3-16868.2-118.1-10.3113.6D24 F87 D118 G120 F121 K122 Y127D24-R125 IonicContact OD2-CZ 2.73Å; D24-R125 IonicContact OD2-NE 2.98Å; D24-R125 PolarHBondContact OD2-NE 2.93Å; D24-R125 IonicContact OD2-NH2 2.81Å; F87-R125 HydrophobicContact CE2-CB 4.24Å; F87-R125 WeakPolarHBondContact CE2-O 3.24Å; F87-R125 HydrophobicContact CZ-CB 4.21Å; D118-R125 IonicContact OD1-CZ 2.74Å; D118-R125 IonicContact OD1-NH1 3.17Å; D118-R125 PolarHBondContact OD1-NH1 3.37Å; D118-R125 IonicContact OD1-NH2 3.27Å; D118-R125 IonicContact OD2-CZ 3.05Å; D118-R125 IonicContact OD2-NH1 3.96Å; D118-R125 PolarHBondContact OD2-NH1 2.98Å; D118-R125 IonicContact OD2-NH2 3.07Å; D118-R125 PolarHBondContact OD2-NH2 3.4Å; G120-R125 PolarHBondContact O-NH1 3.15Å; F121-R125 HydrophobicContact CD2-CB 4.36Å; F121-R125 HydrophobicContact CE2-CB 4.21Å; K122-R125 HydrophobicContact CB-CG 4.39Å; K122-R125 VanDerWaalsContact O-CB 3.25Å; K122-R125 WeakPolarHBondContact O-CB 3.4Å; K122-R125 VanDerWaalsContact O-CG 3.3Å; K122-R125 WeakPolarHBondContact O-CG 3.45Å; K122-R125 PolarHBondContact O-N 3.34Å; R125-Y127 PolarHBondContact O-N 3.17Å
126Q98.3Very high97.1Very high19 Ų1945 Ų459%0.08923%0.233CC..THydrogen-bonded Turntrans-66.2-17.917273.5-84.432.900112.5I72 G74 L75 F121 E123 G124I72-Q126 HydrophobicContact CG2-CB 3.75Å; G74-Q126 CarbonylContact C-O 3.5Å; G74-Q126 VanDerWaalsContact CA-O 3.29Å; G74-Q126 WeakPolarHBondContact CA-O 3.3Å; L75-Q126 PolarHBondContact N-O 2.58Å; F121-Q126 HydrophobicContact CE2-CB 4.1Å; F121-Q126 HydrophobicContact CZ-CB 4.33Å; E123-Q126 PolarHBondContact OE1-NE2 2.66Å; G124-Q126 VanDerWaalsContact C-N 3.27Å; G124-Q126 VanDerWaalsContact C-OE1 3.24Å; G124-Q126 PolarHBondContact O-N 2.85Å
127Y98.6Very high97Very high62 Ų6249.3 Ų49.324%0.24325%0.249CC..BIsolated β-bridgetrans-89.9135.4-178.4-59.8-60.2000112.8L75 K77 K80 G124 R125L75-Y127 HydrophobicContact CB-CD1 4.17Å; L75-Y127 HydrophobicContact CB-CE1 4.32Å; L75-Y127 HydrophobicContact CD1-CE1 4.47Å; L75-Y127 CarbonylContact O-C 3.49Å; L75-Y127 WeakPolarHBondContact O-CA 2.93Å; K77-Y127 HydrophobicContact CB-CG 4.47Å; K77-Y127 HydrophobicContact CG-CG 4.31Å; K80-Y127 HydrophobicContact CD-CE1 3.78Å; G124-Y127 PolarHBondContact O-N 3.33Å; R125-Y127 PolarHBondContact O-N 3.17Å
128G97.7Very high96.9Very high4 Ų449.8 Ų49.84%0.04125%0.251CS..  trans-53.4143.6166.800000112.1L75 G133 G134L75-G128 PolarHBondContact O-N 2.83Å; G128-G133 CarbonylContact C-O 3.52Å; G128-G133 WeakPolarHBondContact CA-O 3.16Å; G128-G134 CarbonylContact C-O 3.57Å; G128-G134 WeakPolarHBondContact CA-O 3.32Å
129R97.8Very high96.7Very high93 Ų9350.2 Ų50.235%0.35125%0.253SS..  trans-107.26-176-59.9-179.8-175.6169-4.6113.6D24 H26 G134 V136D24-R129 IonicContact OD1-CZ 3.18Å; D24-R129 IonicContact OD1-NH1 3.15Å; D24-R129 PolarHBondContact OD1-NH1 2.98Å; D24-R129 IonicContact OD1-NH2 3.15Å; D24-R129 PolarHBondContact OD1-NH2 3.4Å; D24-R129 VanDerWaalsContact OD1-NH2 3.15Å; D24-R129 IonicContact OD2-CZ 3.96Å; D24-R129 IonicContact OD2-NH1 2.74Å; D24-R129 IonicContact OD2-NH2 2.83Å; D24-R129 PolarHBondContact OD2-NH2 2.82Å; H26-R129 PolarHBondContact ND1-NH1 2.84Å; R129-G134 PolarHBondContact N-O 3.46Å; R129-G134 VanDerWaalsContact N-O 3.15Å; R129-V136 HydrophobicContact CB-CG2 4.07Å; R129-V136 WeakPolarHBondContact O-CG2 3.44Å
130G96.8Very high96.6Very high10 Ų1056.3 Ų56.310%0.10327%0.273CS..SBendtrans-65.1153.6170.300000110.9S132 G133 G134 E139G130-S132 PolarHBondContact O-N 3.15Å; G130-G133 PolarHBondContact O-N 3.09Å; G130-G134 WeakPolarHBondContact CA-O 3.17Å; G130-G134 PolarHBondContact N-O 2.94Å; G130-E139 WeakPolarHBondContact CA-OE1 3.27Å
131K96.3Very high96.5Very high197 Ų19756.9 Ų56.986%0.85727%0.268SS*.THydrogen-bonded Turntrans-61.3-32.9-179.9-66.8-175.3179.4-178.20111.9G133 E139K131-G133 VanDerWaalsContact C-N 3.27Å; K131-G133 PolarHBondContact O-N 3.21Å; K131-E139 PolarHBondContact N-OE1 2.79Å
132S95.2Very high96.4Very high43 Ų4362.9 Ų62.930%0.30130%0.296SS..THydrogen-bonded Turntrans-82.80.4178.197.80000113.6G130 E139 K153G130-S132 PolarHBondContact O-N 3.15Å; S132-E139 WeakPolarHBondContact CB-OE1 3.47Å; S132-E139 PolarHBondContact N-OE1 3.29Å; S132-E139 PolarHBondContact OG-OE1 3.16Å; S132-K153 WeakPolarHBondContact OG-CG 3.37Å
133G96.5Very high96.4Very high3 Ų361.8 Ų61.83%0.03130%0.296CS..SBendtrans100.6-26.2-176.600000115.2D76 K77 G128 G130 K131D76-G133 WeakPolarHBondContact CA-O 3.34Å; K77-G133 PolarHBondContact N-O 2.99Å; G128-G133 CarbonylContact C-O 3.52Å; G128-G133 WeakPolarHBondContact CA-O 3.16Å; G130-G133 PolarHBondContact O-N 3.09Å; K131-G133 VanDerWaalsContact C-N 3.27Å; K131-G133 PolarHBondContact O-N 3.21Å
134G97.2Very high96.3Very high7 Ų761.4 Ų61.47%0.07229%0.289CS..SBendtrans-77.2-161.2179.800000113.7D76 G128 R129 G130D76-G134 PolarHBondContact OD2-N 3.31Å; G128-G134 CarbonylContact C-O 3.57Å; G128-G134 WeakPolarHBondContact CA-O 3.32Å; R129-G134 PolarHBondContact N-O 3.46Å; R129-G134 VanDerWaalsContact N-O 3.15Å; G130-G134 WeakPolarHBondContact CA-O 3.17Å; G130-G134 PolarHBondContact N-O 2.94Å
135Q97.8Very high96.3Very high18 Ų1860.9 Ų60.98%0.08428%0.278CS..  trans-75.8145.6173.7-58-165.3-80.500111.1Y45 C83 G84 F85 R137 D138Y45-Q135 PolarHBondContact OH-NE2 3.09Å; C83-Q135 WeakPolarHBondContact O-CG 3.44Å; C83-Q135 PolarHBondContact O-OE1 3.47Å; G84-Q135 PolarHBondContact O-OE1 3.06Å; F85-Q135 VanDerWaalsContact CD1-CD 3.45Å; F85-Q135 HydrophobicContact CD1-CG 3.7Å; F85-Q135 HydrophobicContact CE1-CG 4.09Å; Q135-R137 HydrophobicContact CB-CG 3.98Å; Q135-R137 PolarHBondContact O-N 2.86Å; Q135-R137 VanDerWaalsContact O-N 3.16Å; Q135-R137 VanDerWaalsContact OE1-CZ 3.31Å; Q135-D138 PolarHBondContact O-N 3.46Å
136V96.8Very high96.2Very high74 Ų7463.1 Ų63.145%0.44830%0.297SS..Hα-helixtrans-54.7-37.2178.1177.80000112R129 D138 E139 Y140R129-V136 HydrophobicContact CB-CG2 4.07Å; R129-V136 WeakPolarHBondContact O-CG2 3.44Å; V136-D138 VanDerWaalsContact C-N 3.27Å; V136-D138 PolarHBondContact O-N 3.28Å; V136-E139 VanDerWaalsContact O-CB 3.3Å; V136-E139 WeakPolarHBondContact O-CB 3.26Å; V136-E139 PolarHBondContact O-N 3.45Å; V136-Y140 HydrophobicContact CG1-CD2 4.42Å; V136-Y140 HydrophobicContact CG1-CE2 4Å; V136-Y140 WeakPolarHBondContact O-CD2 3.37Å
137R95.3Very high96.1Very high95 Ų9563.2 Ų63.236%0.35830%0.301SS..Hα-helixtrans-62.9-31.6177.565.8172.6174.3165.8-9.7113.9N48 G84 Q135 E139 R141N48-R137 PolarHBondContact OD1-NH1 3.07Å; G84-R137 PolarHBondContact O-NH2 3.31Å; Q135-R137 HydrophobicContact CB-CG 3.98Å; Q135-R137 PolarHBondContact O-N 2.86Å; Q135-R137 VanDerWaalsContact O-N 3.16Å; Q135-R137 VanDerWaalsContact OE1-CZ 3.31Å; R137-E139 PolarHBondContact O-N 3.43Å; R137-R141 PolarHBondContact O-N 3.21Å
138D96.4Very high95.9Very high13 Ų1360.6 Ų60.67%0.0729%0.291CS..Hα-helixtrans-78.9-9.4-178.3-68.6-44.8000111.5Q135 V136 R141 R148 G152 K153Q135-D138 PolarHBondContact O-N 3.46Å; V136-D138 VanDerWaalsContact C-N 3.27Å; V136-D138 PolarHBondContact O-N 3.28Å; D138-R141 IonicContact OD1-NE 3.64Å; D138-R148 IonicContact OD1-NH1 2.66Å; D138-R148 IonicContact OD2-NH1 2.82Å; D138-R148 PolarHBondContact OD2-NH1 3.15Å; D138-R148 VanDerWaalsContact OD2-NH1 3.17Å; D138-G152 WeakPolarHBondContact O-CA 3.34Å; D138-K153 PolarHBondContact O-N 2.85Å; D138-K153 VanDerWaalsContact O-N 3.11Å
139E95.4Very high95.8Very high14 Ų1462.5 Ų62.57%0.06531%0.31CS..Hα-helixtrans-71.6-44.2171.9-60.2-70.6177.700111.8G130 K131 S132 V136 R137 K153 L154G130-E139 WeakPolarHBondContact CA-OE1 3.27Å; K131-E139 PolarHBondContact N-OE1 2.79Å; S132-E139 WeakPolarHBondContact CB-OE1 3.47Å; S132-E139 PolarHBondContact N-OE1 3.29Å; S132-E139 PolarHBondContact OG-OE1 3.16Å; V136-E139 VanDerWaalsContact O-CB 3.3Å; V136-E139 WeakPolarHBondContact O-CB 3.26Å; V136-E139 PolarHBondContact O-N 3.45Å; R137-E139 PolarHBondContact O-N 3.43Å; E139-K153 PolarHBondContact O-N 2.82Å; E139-K153 VanDerWaalsContact OE2-CB 3.24Å; E139-K153 WeakPolarHBondContact OE2-CB 3.47Å; E139-L154 PolarHBondContact O-N 2.74Å; E139-L154 VanDerWaalsContact O-N 3.15Å
140Y94.3Very high95.6Very high147 Ų14758.2 Ų58.258%0.57630%0.295SS*.Hα-helixtrans-100.1-6.5-167.8-59.8-76.4000114.1V136 Q142 L154V136-Y140 HydrophobicContact CG1-CD2 4.42Å; V136-Y140 HydrophobicContact CG1-CE2 4Å; V136-Y140 WeakPolarHBondContact O-CD2 3.37Å; Y140-Q142 PolarHBondContact O-N 2.69Å; Y140-L154 HydrophobicContact CD1-CD1 3.6Å; Y140-L154 HydrophobicContact CE1-CD1 3.7Å
141R94.7Very high95.5Very high35 Ų3561.6 Ų61.613%0.13231%0.305CS..  trans-62.8130.3-178.9-168.1168.659.873.410.3111.4R137 D138 D143 D145 G150 G152R137-R141 PolarHBondContact O-N 3.21Å; D138-R141 IonicContact OD1-NE 3.64Å; R141-D143 WeakPolarHBondContact CD-OD2 3.11Å; R141-D143 WeakPolarHBondContact CG-OD1 3.16Å; R141-D143 IonicContact CZ-OD2 3.78Å; R141-D143 IonicContact NE-OD2 3.99Å; R141-D143 PolarHBondContact NH1-O 3.37Å; R141-D143 IonicContact NH1-OD2 2.79Å; R141-D143 PolarHBondContact NH1-OD2 3.4Å; R141-D145 VanDerWaalsContact NH1-N 3.19Å; R141-G150 PolarHBondContact NH1-O 3.14Å; R141-G150 PolarHBondContact NH2-O 3.37Å; R141-G152 WeakPolarHBondContact O-CA 3.37Å; R141-G152 PolarHBondContact O-N 3.18Å; R141-G152 VanDerWaalsContact O-N 3.14Å
142Q93.6Very high95.4Very high159 Ų15952.3 Ų52.374%0.74327%0.265SS*.  trans-98-29.9-176.9-65.3-173.3-1.500113.2Y140 Y151Y140-Q142 PolarHBondContact O-N 2.69Å; Q142-Y151 VanDerWaalsContact O-CD1 3.31Å; Q142-Y151 WeakPolarHBondContact O-CD1 3.31Å
143D94.3Very high95.2Very high90 Ų9052.9 Ų52.948%0.48126%0.262SS..SBendtrans-67.6160.4177.255-73.7000112.1R141 Y151R141-D143 WeakPolarHBondContact CD-OD2 3.11Å; R141-D143 WeakPolarHBondContact CG-OD1 3.16Å; R141-D143 IonicContact CZ-OD2 3.78Å; R141-D143 IonicContact NE-OD2 3.99Å; R141-D143 PolarHBondContact NH1-O 3.37Å; R141-D143 IonicContact NH1-OD2 2.79Å; R141-D143 PolarHBondContact NH1-OD2 3.4Å; D143-Y151 WeakPolarHBondContact O-CD1 2.89Å
144Y94.5Very high94.9Very high139 Ų13956 Ų5655%0.54528%0.278SS..EExtended strand (participates in β ladder)trans-92.8125.6170.5-175-95.9000109P146 Y151Y144-P146 HydrophobicContact CE1-CB 4.04Å; Y144-P146 HydrophobicContact CE1-CG 4.32Å; Y144-Y151 HydrophobicContact CD2-CD1 4.33Å; Y144-Y151 AromaticContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CE1 4.26Å; Y144-Y151 AromaticContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CG 4.06Å; Y144-Y151 AromaticContact CD2-CZ 3.89Å; Y144-Y151 HydrophobicContact CE2-CD2 4.39Å; Y144-Y151 HydrophobicContact CE2-CE2 4.38Å; Y144-Y151 HydrophobicContact CG-CE1 4.41Å; Y144-Y151 HydrophobicContact CG-CE2 4.38Å
145D96.3Very high94.6Very high24 Ų2456.7 Ų56.713%0.12828%0.282CS..EExtended strand (participates in β ladder)trans-135106.4176.2-179.4-14.3000108.1R111 R141 A147 R148 G149 G150R111-D145 IonicContact CZ-OD2 3.69Å; R111-D145 VanDerWaalsContact CZ-OD2 3.23Å; R111-D145 VanDerWaalsContact NH1-CG 3.29Å; R111-D145 IonicContact NH1-OD1 2.64Å; R111-D145 PolarHBondContact NH1-OD1 2.89Å; R111-D145 VanDerWaalsContact NH1-OD1 3.07Å; R111-D145 IonicContact NH1-OD2 2.91Å; R111-D145 PolarHBondContact NH1-OD2 3.28Å; R111-D145 IonicContact NH2-OD2 3.34Å; R111-D145 PolarHBondContact NH2-OD2 2.95Å; R141-D145 VanDerWaalsContact NH1-N 3.19Å; D145-A147 VanDerWaalsContact C-N 3.26Å; D145-A147 PolarHBondContact O-N 2.88Å; D145-A147 WeakPolarHBondContact OD1-CB 3.41Å; D145-A147 PolarHBondContact OD1-N 3.11Å; D145-R148 HydrophobicContact CB-CB 3.91Å; D145-R148 HydrophobicContact CB-CG 4.15Å; D145-R148 CarbonylContact O-C 3.19Å; D145-R148 WeakPolarHBondContact O-CA 3.49Å; D145-R148 PolarHBondContact O-N 3.06Å; D145-R148 PolarHBondContact OD1-N 3.35Å; D145-R148 WeakPolarHBondContact OD2-CG 3.34Å; D145-G149 PolarHBondContact O-N 3.45Å; D145-G150 PolarHBondContact N-O 3.2Å; D145-G150 WeakPolarHBondContact O-CA 3.3Å; D145-G150 PolarHBondContact O-N 2.87Å
146P96.1Very high94.1Very high80 Ų8060.4 Ų60.452%0.51930%0.3SS..G310 helixtrans-64.1-32.5-176.725.1-32.6000112.2Y144 R148 G149Y144-P146 HydrophobicContact CE1-CB 4.04Å; Y144-P146 HydrophobicContact CE1-CG 4.32Å; P146-R148 PolarHBondContact O-N 3.16Å; P146-R148 VanDerWaalsContact O-N 3.16Å; P146-G149 PolarHBondContact O-N 3.2Å
147A95.9Very high93.6Very high20 Ų2062.3 Ų62.317%0.16530%0.304CS..G310 helixtrans-71.8-5.3175.400000112.9F51 D145F51-A147 WeakPolarHBondContact CB-O 3.32Å; F51-A147 WeakPolarHBondContact CG-O 3.47Å; F51-A147 PolarHBondContact N-O 3.47Å; D145-A147 VanDerWaalsContact C-N 3.26Å; D145-A147 PolarHBondContact O-N 2.88Å; D145-A147 WeakPolarHBondContact OD1-CB 3.41Å; D145-A147 PolarHBondContact OD1-N 3.11Å
148R96.1Very high93.1Very high8 Ų863.5 Ų63.53%0.0331%0.313CS..G310 helixtrans-119.820.9175.8-66.9-73.5-179.2167.7-18.6113L49 F51 C83 G84 D138 D145 P146 G150L49-R148 PolarHBondContact O-NE 3.39Å; L49-R148 PolarHBondContact O-NH2 3.31Å; F51-R148 VanDerWaalsContact CE1-CD 3.44Å; F51-R148 VanDerWaalsContact CE2-O 3.23Å; F51-R148 WeakPolarHBondContact CE2-O 3.42Å; F51-R148 HydrophobicContact CZ-CB 4.38Å; C83-R148 PolarHBondContact O-NH1 2.77Å; G84-R148 PolarHBondContact O-NH1 3.36Å; G84-R148 PolarHBondContact O-NH2 2.79Å; D138-R148 IonicContact OD1-NH1 2.66Å; D138-R148 IonicContact OD2-NH1 2.82Å; D138-R148 PolarHBondContact OD2-NH1 3.15Å; D138-R148 VanDerWaalsContact OD2-NH1 3.17Å; D145-R148 HydrophobicContact CB-CB 3.91Å; D145-R148 HydrophobicContact CB-CG 4.15Å; D145-R148 CarbonylContact O-C 3.19Å; D145-R148 WeakPolarHBondContact O-CA 3.49Å; D145-R148 PolarHBondContact O-N 3.06Å; D145-R148 PolarHBondContact OD1-N 3.35Å; D145-R148 WeakPolarHBondContact OD2-CG 3.34Å; P146-R148 PolarHBondContact O-N 3.16Å; P146-R148 VanDerWaalsContact O-N 3.16Å; R148-G150 PolarHBondContact O-N 3.4Å
149G93.7Very high92.3Very high43 Ų4367.9 Ų67.944%0.44333%0.329SS..THydrogen-bonded Turntrans76.217.7177.500000115D145 P146D145-G149 PolarHBondContact O-N 3.45Å; P146-G149 PolarHBondContact O-N 3.2Å
150G95Very high91.5Very high4 Ų471 Ų714%0.04135%0.352CS..EExtended strand (participates in β ladder)trans105.2-126.5172.800000113.5R141 D145 R148R141-G150 PolarHBondContact NH1-O 3.14Å; R141-G150 PolarHBondContact NH2-O 3.37Å; D145-G150 PolarHBondContact N-O 3.2Å; D145-G150 WeakPolarHBondContact O-CA 3.3Å; D145-G150 PolarHBondContact O-N 2.87Å; R148-G150 PolarHBondContact O-N 3.4Å
151Y94.7Very high90.6Very high81 Ų8168.9 Ų68.932%0.31836%0.355SS..EExtended strand (participates in β ladder)trans-79.6159.1174.5-70.3-70.8000111.6Q142 D143 Y144 R159Q142-Y151 VanDerWaalsContact O-CD1 3.31Å; Q142-Y151 WeakPolarHBondContact O-CD1 3.31Å; D143-Y151 WeakPolarHBondContact O-CD1 2.89Å; Y144-Y151 HydrophobicContact CD2-CD1 4.33Å; Y144-Y151 AromaticContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CE1 4.26Å; Y144-Y151 AromaticContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CG 4.06Å; Y144-Y151 AromaticContact CD2-CZ 3.89Å; Y144-Y151 HydrophobicContact CE2-CD2 4.39Å; Y144-Y151 HydrophobicContact CE2-CE2 4.38Å; Y144-Y151 HydrophobicContact CG-CE1 4.41Å; Y144-Y151 HydrophobicContact CG-CE2 4.38Å; Y151-R159 VanDerWaalsContact CD1-NH2 3.3Å; Y151-R159 VanDerWaalsContact CZ-CZ 3.48Å
152G93.3Very high89.4Confident1 Ų174.1 Ų74.11%0.0138%0.381CS..  trans-62157.716800000112.3D138 R141 L154 A155 Q156D138-G152 WeakPolarHBondContact O-CA 3.34Å; R141-G152 WeakPolarHBondContact O-CA 3.37Å; R141-G152 PolarHBondContact O-N 3.18Å; R141-G152 VanDerWaalsContact O-N 3.14Å; G152-L154 PolarHBondContact O-N 3.35Å; G152-A155 PolarHBondContact O-N 3.01Å; G152-Q156 PolarHBondContact O-N 2.74Å
153K91.4Very high87.9Confident55 Ų5576.8 Ų76.824%0.23938%0.384CS..Hα-helixtrans-61.7-41.6-166.4-62.9-68.3169.1-155.80114S132 D138 E139 Q156 Q157S132-K153 WeakPolarHBondContact OG-CG 3.37Å; D138-K153 PolarHBondContact O-N 2.85Å; D138-K153 VanDerWaalsContact O-N 3.11Å; E139-K153 PolarHBondContact O-N 2.82Å; E139-K153 VanDerWaalsContact OE2-CB 3.24Å; E139-K153 WeakPolarHBondContact OE2-CB 3.47Å; K153-Q156 PolarHBondContact O-N 2.85Å; K153-Q157 WeakPolarHBondContact O-CG 3.24Å; K153-Q157 PolarHBondContact O-N 3.15Å
154L90.6Very high85.9Confident70 Ų7077.7 Ų77.737%0.36640%0.395SS..Hα-helixtrans-65.1-45.2176.9-65.2177.2000111E139 Y140 G152 Q156 Q157 H158E139-L154 PolarHBondContact O-N 2.74Å; E139-L154 VanDerWaalsContact O-N 3.15Å; Y140-L154 HydrophobicContact CD1-CD1 3.6Å; Y140-L154 HydrophobicContact CE1-CD1 3.7Å; G152-L154 PolarHBondContact O-N 3.35Å; L154-Q156 VanDerWaalsContact C-N 3.31Å; L154-Q156 PolarHBondContact O-N 3.38Å; L154-Q157 WeakPolarHBondContact O-CB 3.31Å; L154-Q157 PolarHBondContact O-N 3.34Å; L154-H158 PolarHBondContact O-CD2 2.77Å; L154-H158 PolarHBondContact O-N 3.07Å
155A90.3Very high84Confident20 Ų2078.3 Ų78.317%0.16541%0.407CS..Hα-helixtrans-64-35.9177.400000112.3G152 R159G152-A155 PolarHBondContact O-N 3.01Å; A155-R159 WeakPolarHBondContact O-CB 3.45Å; A155-R159 VanDerWaalsContact O-CG 3.31Å; A155-R159 WeakPolarHBondContact O-CG 3.49Å; A155-R159 PolarHBondContact O-N 3.26Å
156Q87.6Confident82.1Confident96 Ų9682.6 Ų82.645%0.44944%0.439SS..Hα-helixtrans-63.9-42.4173.7-173.917337.400111.5G152 K153 L154 S160G152-Q156 PolarHBondContact O-N 2.74Å; K153-Q156 PolarHBondContact O-N 2.85Å; L154-Q156 VanDerWaalsContact C-N 3.31Å; L154-Q156 PolarHBondContact O-N 3.38Å; Q156-S160 WeakPolarHBondContact O-CB 3.5Å; Q156-S160 PolarHBondContact O-N 3.16Å; Q156-S160 PolarHBondContact O-OG 3.03Å
157Q85.9Confident79.7Confident115 Ų11591.7 Ų91.754%0.53747%0.471SS..Hα-helixtrans-63.4-50.7176.2-74.1174.6-11.400111.5K153 L154 R159 S160 T161K153-Q157 WeakPolarHBondContact O-CG 3.24Å; K153-Q157 PolarHBondContact O-N 3.15Å; L154-Q157 WeakPolarHBondContact O-CB 3.31Å; L154-Q157 PolarHBondContact O-N 3.34Å; Q157-R159 VanDerWaalsContact C-N 3.35Å; Q157-R159 PolarHBondContact O-N 3.39Å; Q157-S160 WeakPolarHBondContact CA-OG 3.48Å; Q157-S160 PolarHBondContact O-N 2.94Å; Q157-S160 VanDerWaalsContact O-N 3.07Å; Q157-S160 PolarHBondContact O-OG 2.66Å; Q157-T161 PolarHBondContact O-N 3.24Å; Q157-T161 PolarHBondContact O-OG1 3.34Å
158H85.2Confident78.9Confident120 Ų12095.3 Ų95.356%0.55649%0.487SS*.Hα-helixtrans-55.9-46.3177.2-80.7-74.9000112.5L154 S160 T161 E162L154-H158 PolarHBondContact O-CD2 2.77Å; L154-H158 PolarHBondContact O-N 3.07Å; H158-S160 VanDerWaalsContact C-N 3.3Å; H158-S160 PolarHBondContact O-N 3.18Å; H158-T161 WeakPolarHBondContact CA-OG1 3.42Å; H158-T161 PolarHBondContact O-N 3.36Å; H158-T161 PolarHBondContact O-OG1 3.06Å; H158-E162 WeakPolarHBondContact O-CG 3.39Å; H158-E162 PolarHBondContact O-N 3.07Å; H158-E162 VanDerWaalsContact O-N 3.07Å
159R80.4Confident78Confident105 Ų10599.9 Ų99.940%0.39651%0.511SS..Hα-helixtrans-66.6-30.6177.6-69.7179.9-145.4-91.60.2113.3Y151 A155 Q157Y151-R159 VanDerWaalsContact CD1-NH2 3.3Å; Y151-R159 VanDerWaalsContact CZ-CZ 3.48Å; A155-R159 WeakPolarHBondContact O-CB 3.45Å; A155-R159 VanDerWaalsContact O-CG 3.31Å; A155-R159 WeakPolarHBondContact O-CG 3.49Å; A155-R159 PolarHBondContact O-N 3.26Å; Q157-R159 VanDerWaalsContact C-N 3.35Å; Q157-R159 PolarHBondContact O-N 3.39Å
160S78.1Confident77.1Confident79 Ų79103.1 Ų103.155%0.55251%0.514SS*.Hα-helixtrans-72.1-34.4176.370.20000112.1Q156 Q157 H158Q156-S160 WeakPolarHBondContact O-CB 3.5Å; Q156-S160 PolarHBondContact O-N 3.16Å; Q156-S160 PolarHBondContact O-OG 3.03Å; Q157-S160 WeakPolarHBondContact CA-OG 3.48Å; Q157-S160 PolarHBondContact O-N 2.94Å; Q157-S160 VanDerWaalsContact O-N 3.07Å; Q157-S160 PolarHBondContact O-OG 2.66Å; H158-S160 VanDerWaalsContact C-N 3.3Å; H158-S160 PolarHBondContact O-N 3.18Å
161T76Confident76.1Confident103 Ų103108.9 Ų108.963%0.63254%0.542SS*.Hα-helixtrans-75.8-27.4176.249.90000113.2Q157 H158 R163Q157-T161 PolarHBondContact O-N 3.24Å; Q157-T161 PolarHBondContact O-OG1 3.34Å; H158-T161 WeakPolarHBondContact CA-OG1 3.42Å; H158-T161 PolarHBondContact O-N 3.36Å; H158-T161 PolarHBondContact O-OG1 3.06Å; T161-R163 VanDerWaalsContact C-N 3.34Å
162E68.9Low74.9Confident144 Ų144110.6 Ų110.667%0.67356%0.556SS**THydrogen-bonded Turntrans-81.8-7.1178.4-74176.2177.400114.3H158 P164H158-E162 WeakPolarHBondContact O-CG 3.39Å; H158-E162 PolarHBondContact O-N 3.07Å; H158-E162 VanDerWaalsContact O-N 3.07Å; E162-P164 WeakPolarHBondContact O-CD 3Å
163R61Low73.7Confident215 Ų215117.9 Ų117.981%0.81159%0.593SS**  trans-103.273.9169.2-67.4-171.9-171.5-174.92.2110.4T161 N165T161-R163 VanDerWaalsContact C-N 3.34Å; R163-N165 PolarHBondContact O-N 3.41Å
164P53Low72.4Confident109 Ų109122.4 Ų122.471%0.70862%0.618SS**  trans-67.8129.3166.229.8-30.4000108.5E162 S166E162-P164 WeakPolarHBondContact O-CD 3Å; P164-S166 PolarHBondContact O-N 3.22Å
165N53.7Low71Confident152 Ų152126.5 Ų126.581%0.81364%0.637SS**  trans5.4100.3168.8-69-15.2000116.3R163 F167R163-N165 PolarHBondContact O-N 3.41Å; N165-F167 VanDerWaalsContact C-N 3.32Å; N165-F167 PolarHBondContact O-N 3.01Å
166S57Low69.4Low114 Ų114135.3 Ų135.380%0.79768%0.676SS**  trans-81.984.2154.158.40000108.8P164P164-S166 PolarHBondContact O-N 3.22Å
167F46.5Very low67.8Low272 Ų272138.9 Ų138.9100%1.19370%0.697SS**  trans-147.30156.7-83.1-73.2000108.5N165N165-F167 VanDerWaalsContact C-N 3.32Å; N165-F167 PolarHBondContact O-N 3.01Å

Retrieved 167 of 167 residues in 47.3 ms (Link to these results)