A0A4W5RPF2_9TELE 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 A0A4W5RPF2, Species 9TELE (Hucho hucho, huchen), Gene n/a, Length 155 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
1M46.3Very low57.7Low229 Ų229125.1 Ų125.1100%1.12867%0.67SS**  00.40-79.9178.517800114.8
2S57.3Low60.4Low92 Ų92120.9 Ų120.964%0.64366%0.658SS**  trans-83.8-28.3-171.4-1680000115.8K4S2-K4 PolarHBondContact O-N 3Å
3I51.8Low62.9Low152 Ų152122.4 Ų122.478%0.77965%0.65SS**Hα-helixtrans-73.2-29.5-172-58.2175.2000113
4K49.7Very low65.3Low185 Ų185115.4 Ų115.480%0.80461%0.614SS**Hα-helixtrans-76.8-21.8-177.1-70.8-170.1177.5-174.60114S2S2-K4 PolarHBondContact O-N 3Å
5L52.1Low67.3Low102 Ų102114.1 Ų114.153%0.53461%0.607SS.*Hα-helixtrans-75.3-36.2176.9-107.882.6000111.8A7 L8 F9L5-A7 VanDerWaalsContact C-N 3.28Å; L5-A7 PolarHBondContact O-N 3.33Å; L5-L8 PolarHBondContact O-N 3.2Å; L5-F9 HydrophobicContact CB-CE2 4.24Å; L5-F9 HydrophobicContact CD2-CE2 3.92Å; L5-F9 HydrophobicContact CG-CE2 4.11Å; L5-F9 WeakPolarHBondContact O-CD2 3.42Å
6N51.2Low69.1Low112 Ų112109.3 Ų109.360%0.59958%0.583SS**Hα-helixtrans-62.7-31.5-176.2-70.8-13.4000113.7L8 F9 S10N6-L8 VanDerWaalsContact C-N 3.27Å; N6-L8 PolarHBondContact O-N 3.44Å; N6-F9 PolarHBondContact O-N 3.02Å; N6-S10 PolarHBondContact O-N 3.27Å
7A54.7Low70.7Confident80 Ų80104.8 Ų104.866%0.66156%0.563SS**THydrogen-bonded Turntrans-69.3-24.5176.300000113.1L5L5-A7 VanDerWaalsContact C-N 3.28Å; L5-A7 PolarHBondContact O-N 3.33Å
8L56.7Low72.1Confident145 Ų145109.6 Ų109.676%0.75958%0.581SS**THydrogen-bonded Turntrans-83.5-13.7177.3-65.3174.1000113L5 N6L5-L8 PolarHBondContact O-N 3.2Å; N6-L8 VanDerWaalsContact C-N 3.27Å; N6-L8 PolarHBondContact O-N 3.44Å
9F59.2Low73.4Confident158 Ų158109.6 Ų109.669%0.69357%0.573SS**SBendtrans-108.95177.2-62.6-70.9000113.3L5 N6 D11L5-F9 HydrophobicContact CB-CE2 4.24Å; L5-F9 HydrophobicContact CD2-CE2 3.92Å; L5-F9 HydrophobicContact CG-CE2 4.11Å; L5-F9 WeakPolarHBondContact O-CD2 3.42Å; N6-F9 PolarHBondContact O-N 3.02Å; F9-D11 PolarHBondContact O-N 2.67Å
10S69.3Low74.6Confident75 Ų75105.8 Ų105.852%0.52455%0.55SS.*  trans-82.9108.4179.3-178.80000109.7N6 S12N6-S10 PolarHBondContact O-N 3.27Å; S10-S12 PolarHBondContact O-N 3.46Å
11D86.1Confident75.6Confident46 Ų46101.2 Ų101.225%0.24653%0.527CS..  trans-88.180.3170.9-176.79.7000109.9F9 Y13 V14 R98F9-D11 PolarHBondContact O-N 2.67Å; D11-Y13 PolarHBondContact O-N 3.43Å; D11-Y13 VanDerWaalsContact O-N 3.12Å; D11-V14 HydrophobicContact CB-CG2 3.95Å; D11-V14 VanDerWaalsContact O-CG2 3.26Å; D11-V14 WeakPolarHBondContact O-CG2 3.35Å; D11-V14 PolarHBondContact O-N 3.02Å; D11-V14 WeakPolarHBondContact OD2-CG1 3.37Å; D11-V14 WeakPolarHBondContact OD2-CG2 3.13Å; D11-R98 IonicContact OD1-NE 3.93Å; D11-R98 IonicContact OD2-CZ 3.45Å; D11-R98 IonicContact OD2-NE 2.67Å; D11-R98 PolarHBondContact OD2-NE 3.44Å; D11-R98 IonicContact OD2-NH2 2.98Å; D11-R98 PolarHBondContact OD2-NH2 2.66Å
12S90.8Very high78Confident75 Ų7598.3 Ų98.352%0.52451%0.51SS..G310 helixtrans-63.5-18.4-175.760.80000113.8S10 V14 D15S10-S12 PolarHBondContact O-N 3.46Å; S12-V14 VanDerWaalsContact C-N 3.27Å; S12-V14 PolarHBondContact O-N 3.33Å; S12-D15 WeakPolarHBondContact CA-OD2 3.47Å; S12-D15 PolarHBondContact O-N 2.94Å
13Y92.4Very high79.9Confident140 Ų14099.9 Ų99.955%0.54951%0.508SS..G310 helixtrans-70.2-26.1179.6-70.3-87000112.3D11 M97D11-Y13 PolarHBondContact O-N 3.43Å; D11-Y13 VanDerWaalsContact O-N 3.12Å; Y13-M97 WeakPolarHBondContact O-CE 3.45Å
14V96.2Very high82Confident24 Ų2494.5 Ų94.515%0.14548%0.478CS..G310 helixtrans-98.14.2179.1-570000113.1D11 S12 E94 M97 R98 W114D11-V14 HydrophobicContact CB-CG2 3.95Å; D11-V14 VanDerWaalsContact O-CG2 3.26Å; D11-V14 WeakPolarHBondContact O-CG2 3.35Å; D11-V14 PolarHBondContact O-N 3.02Å; D11-V14 WeakPolarHBondContact OD2-CG1 3.37Å; D11-V14 WeakPolarHBondContact OD2-CG2 3.13Å; S12-V14 VanDerWaalsContact C-N 3.27Å; S12-V14 PolarHBondContact O-N 3.33Å; V14-E94 HydrophobicContact CB-CG 4.39Å; V14-E94 HydrophobicContact CG1-CB 3.85Å; V14-E94 HydrophobicContact CG1-CG 3.96Å; V14-M97 HydrophobicContact CG1-CB 4.25Å; V14-R98 HydrophobicContact CG1-CG 4.04Å; V14-W114 HydrophobicContact CB-CZ2 4.24Å; V14-W114 PolarHBondContact O-NE1 3.25Å
15D95.8Very high84.2Confident96 Ų9694.6 Ų94.651%0.51348%0.479SS..SBendtrans-64.8146.2177.8-78.9-25.2000112.1S12 S17S12-D15 WeakPolarHBondContact CA-OD2 3.47Å; S12-D15 PolarHBondContact O-N 2.94Å; D15-S17 PolarHBondContact O-N 2.86Å
16V96.6Very high86.3Confident38 Ų3891.5 Ų91.523%0.2347%0.471CS..PPolyproline II helixtrans-72.1118.9174.8-179.90000109.1L35 K36V16-L35 HydrophobicContact CG1-CB 3.94Å; V16-L35 HydrophobicContact CG1-CD1 3.77Å; V16-L35 HydrophobicContact CG1-CG 4.43Å; V16-L35 HydrophobicContact CG2-CB 4.09Å; V16-K36 HydrophobicContact CG2-CG 3.97Å
17S96.3Very high88.5Confident33 Ų3390 Ų9023%0.23146%0.463CS..PPolyproline II helixtrans-66.2173.117876.70000112.6D15 Y19 R20 D113D15-S17 PolarHBondContact O-N 2.86Å; S17-Y19 PolarHBondContact O-N 2.67Å; S17-Y19 PolarHBondContact OG-N 3.35Å; S17-R20 PolarHBondContact O-NH1 2.72Å; S17-D113 WeakPolarHBondContact CB-OD1 3.45Å; S17-D113 VanDerWaalsContact OG-CG 3.27Å; S17-D113 PolarHBondContact OG-OD1 3.42Å; S17-D113 PolarHBondContact OG-OD2 3.44Å
18Q95.9Very high90.4Very high190 Ų19094.5 Ų94.589%0.88846%0.463SS*.SBendtrans-70.6-14.5177.9-63.2-176.12.600113.3R20Q18-R20 PolarHBondContact O-N 3.3Å
19Y95.9Very high92.3Very high110 Ų11096.2 Ų96.243%0.43146%0.461SS..  trans-63136.5-178179.5-94.3000111.3S17S17-Y19 PolarHBondContact O-N 2.67Å; S17-Y19 PolarHBondContact OG-N 3.35Å
20R97.3Very high94.1Very high33 Ų3393 Ų9313%0.12545%0.448CS..  trans-136.8132.6173.1-66.9-65.8-179.5-81.71108.9S17 Q18 Q22 E32S17-R20 PolarHBondContact O-NH1 2.72Å; Q18-R20 PolarHBondContact O-N 3.3Å; R20-Q22 PolarHBondContact O-N 3.4Å; R20-Q22 VanDerWaalsContact O-N 3.13Å; R20-E32 IonicContact NH2-OE2 2.65Å; R20-E32 PolarHBondContact NH2-OE2 3.47Å
21D97.1Very high95.5Very high11 Ų1190 Ų906%0.05943%0.426CS..  trans-68.4108.5173.1-176-3.9000109.7H23 F24 Q31 R122 R126D21-H23 PolarHBondContact O-N 3.31Å; D21-H23 PolarHBondContact OD1-N 3.49Å; D21-F24 HydrophobicContact CB-CB 4.35Å; D21-F24 WeakPolarHBondContact O-CB 3.1Å; D21-F24 PolarHBondContact O-N 3.02Å; D21-F24 VanDerWaalsContact O-N 3.09Å; D21-Q31 VanDerWaalsContact CB-NE2 3.35Å; D21-Q31 PolarHBondContact O-NE2 3.43Å; D21-R122 IonicContact OD2-CZ 2.79Å; D21-R122 IonicContact OD2-NE 2.78Å; D21-R122 PolarHBondContact OD2-NE 2.96Å; D21-R122 IonicContact OD2-NH2 3.86Å; D21-R122 PolarHBondContact OD2-NH2 3.31Å; D21-R126 IonicContact OD1-CZ 3.21Å; D21-R126 VanDerWaalsContact OD1-CZ 3.28Å; D21-R126 IonicContact OD1-NH1 3.26Å; D21-R126 PolarHBondContact OD1-NH1 3.39Å; D21-R126 IonicContact OD1-NH2 2.66Å; D21-R126 PolarHBondContact OD1-NH2 2.84Å; D21-R126 IonicContact OD2-CZ 2.87Å; D21-R126 IonicContact OD2-NH1 2.87Å; D21-R126 IonicContact OD2-NH2 3.36Å; D21-R126 PolarHBondContact OD2-NH2 2.92Å
22Q96.5Very high96Very high167 Ų16790.7 Ų90.778%0.7843%0.427SS*.THydrogen-bonded Turntrans-63.8-15.6178.3-61.5-61.3-22.900114.2R20R20-Q22 PolarHBondContact O-N 3.4Å; R20-Q22 VanDerWaalsContact O-N 3.13Å
23H96.3Very high96.4Very high126 Ų12692.6 Ų92.658%0.58343%0.426SS*.THydrogen-bonded Turntrans-100.27.9177.5-63.671.7000112.5D21 K25 R126D21-H23 PolarHBondContact O-N 3.31Å; D21-H23 PolarHBondContact OD1-N 3.49Å; H23-K25 PolarHBondContact O-N 3.27Å; H23-R126 PolarHBondContact ND1-NH1 3.41Å
24F97.1Very high96.6Very high38 Ų3889.3 Ų89.317%0.16742%0.418CS..  trans-62.1131.9176.7-178.2-104.4000111.1D21 G26 E30 Q31 L34 A116D21-F24 HydrophobicContact CB-CB 4.35Å; D21-F24 WeakPolarHBondContact O-CB 3.1Å; D21-F24 PolarHBondContact O-N 3.02Å; D21-F24 VanDerWaalsContact O-N 3.09Å; F24-G26 VanDerWaalsContact C-N 3.3Å; F24-G26 PolarHBondContact O-N 2.96Å; F24-G26 VanDerWaalsContact O-N 3.14Å; F24-E30 HydrophobicContact CE1-CB 4.24Å; F24-Q31 HydrophobicContact CD1-CB 3.7Å; F24-Q31 HydrophobicContact CD1-CG 4.09Å; F24-Q31 HydrophobicContact CD2-CG 4.35Å; F24-Q31 HydrophobicContact CE1-CB 3.69Å; F24-Q31 HydrophobicContact CE1-CG 4.35Å; F24-Q31 HydrophobicContact CG-CB 4.23Å; F24-Q31 HydrophobicContact CG-CG 4.09Å; F24-Q31 HydrophobicContact CZ-CB 4.22Å; F24-L34 HydrophobicContact CE2-CD1 3.62Å; F24-L34 HydrophobicContact CZ-CD1 3.52Å; F24-A116 HydrophobicContact CD2-CB 4.48Å; F24-A116 HydrophobicContact CE2-CB 4.27Å
25K94.8Very high96.7Very high188 Ų18888.6 Ų88.682%0.81741%0.413SS*.SBendtrans-88.665.9-179.3-60.8-63.3-175.7-179.20110.6H23H23-K25 PolarHBondContact O-N 3.27Å
26G95.6Very high96.8Very high36 Ų3689.7 Ų89.737%0.37141%0.413SS..SBendtrans178178.3179.800000110.7F24 E30F24-G26 VanDerWaalsContact C-N 3.3Å; F24-G26 PolarHBondContact O-N 2.96Å; F24-G26 VanDerWaalsContact O-N 3.14Å; G26-E30 WeakPolarHBondContact CA-OE2 3.39Å
27N97.2Very high96.9Very high81 Ų8194.3 Ų94.343%0.43343%0.433SS..  trans-84169.1178.868.653.7000112Y29 E30 Q31N27-Y29 VanDerWaalsContact C-N 3.27Å; N27-Y29 PolarHBondContact O-N 3.16Å; N27-Y29 WeakPolarHBondContact OD1-CA 3.16Å; N27-Y29 WeakPolarHBondContact OD1-CB 3.49Å; N27-Y29 PolarHBondContact OD1-N 3.12Å; N27-E30 PolarHBondContact N-OE2 3.48Å; N27-E30 VanDerWaalsContact ND2-CD 3.31Å; N27-E30 PolarHBondContact ND2-OE1 3.2Å; N27-E30 PolarHBondContact O-N 3.42Å; N27-E30 WeakPolarHBondContact OD1-CG 3.18Å; N27-E30 PolarHBondContact OD1-N 3.39Å; N27-Q31 PolarHBondContact O-N 2.87Å
28R94.8Very high96.9Very high175 Ų17593.2 Ų93.266%0.6643%0.425SS*.Hα-helixtrans-61.6-34.5-177.8-174.7174.3178168.20.9113E32R28-E32 WeakPolarHBondContact O-CB 3.4Å; R28-E32 PolarHBondContact O-N 3.47Å
29Y96.9Very high97.1Very high181 Ų18186.1 Ų86.171%0.7139%0.393SS*.Hα-helixtrans-67.7-44.2178.4172.9-98000111.2N27 E32 K33N27-Y29 VanDerWaalsContact C-N 3.27Å; N27-Y29 PolarHBondContact O-N 3.16Å; N27-Y29 WeakPolarHBondContact OD1-CA 3.16Å; N27-Y29 WeakPolarHBondContact OD1-CB 3.49Å; N27-Y29 PolarHBondContact OD1-N 3.12Å; Y29-E32 PolarHBondContact O-N 3.26Å; Y29-K33 WeakPolarHBondContact O-CB 3.34Å; Y29-K33 PolarHBondContact O-N 3.24Å
30E97.7Very high97.2Very high91 Ų9181 Ų8143%0.42537%0.374SS..Hα-helixtrans-61.4-44.9174.6-70.8168.4166.200111.7F24 G26 N27 E32 K33 L34F24-E30 HydrophobicContact CE1-CB 4.24Å; G26-E30 WeakPolarHBondContact CA-OE2 3.39Å; N27-E30 PolarHBondContact N-OE2 3.48Å; N27-E30 VanDerWaalsContact ND2-CD 3.31Å; N27-E30 PolarHBondContact ND2-OE1 3.2Å; N27-E30 PolarHBondContact O-N 3.42Å; N27-E30 WeakPolarHBondContact OD1-CG 3.18Å; N27-E30 PolarHBondContact OD1-N 3.39Å; E30-E32 VanDerWaalsContact C-N 3.34Å; E30-E32 PolarHBondContact O-N 2.82Å; E30-K33 WeakPolarHBondContact O-CB 3.34Å; E30-K33 PolarHBondContact O-N 2.88Å; E30-L34 WeakPolarHBondContact O-CG 3.33Å; E30-L34 PolarHBondContact O-N 3.15Å
31Q98Very high97.3Very high12 Ų1279.5 Ų79.56%0.05637%0.368CS..Hα-helixtrans-61.1-44.6177-170.2173.930.600111.5D21 F24 N27 K33 L34 L35 A116D21-Q31 VanDerWaalsContact CB-NE2 3.35Å; D21-Q31 PolarHBondContact O-NE2 3.43Å; F24-Q31 HydrophobicContact CD1-CB 3.7Å; F24-Q31 HydrophobicContact CD1-CG 4.09Å; F24-Q31 HydrophobicContact CD2-CG 4.35Å; F24-Q31 HydrophobicContact CE1-CB 3.69Å; F24-Q31 HydrophobicContact CE1-CG 4.35Å; F24-Q31 HydrophobicContact CG-CB 4.23Å; F24-Q31 HydrophobicContact CG-CG 4.09Å; F24-Q31 HydrophobicContact CZ-CB 4.22Å; N27-Q31 PolarHBondContact O-N 2.87Å; Q31-K33 VanDerWaalsContact C-N 3.34Å; Q31-K33 PolarHBondContact O-N 2.87Å; Q31-L34 PolarHBondContact O-N 3.38Å; Q31-L35 HydrophobicContact CG-CD1 4.14Å; Q31-L35 VanDerWaalsContact O-CG 3.25Å; Q31-L35 WeakPolarHBondContact O-CG 3.3Å; Q31-L35 PolarHBondContact O-N 3.2Å; Q31-A116 HydrophobicContact CG-CB 4.32Å
32E97.4Very high97.4Very high59 Ų5981 Ų8128%0.27637%0.373SS..Hα-helixtrans-64.6-38.7178.3-174.7167.414700112.4R20 R28 Y29 E30 L34 L35 K36R20-E32 IonicContact NH2-OE2 2.65Å; R20-E32 PolarHBondContact NH2-OE2 3.47Å; R28-E32 WeakPolarHBondContact O-CB 3.4Å; R28-E32 PolarHBondContact O-N 3.47Å; Y29-E32 PolarHBondContact O-N 3.26Å; E30-E32 VanDerWaalsContact C-N 3.34Å; E30-E32 PolarHBondContact O-N 2.82Å; E32-L34 VanDerWaalsContact C-N 3.33Å; E32-L34 PolarHBondContact O-N 2.94Å; E32-L35 PolarHBondContact O-N 2.86Å; E32-K36 HydrophobicContact CG-CD 4.38Å; E32-K36 WeakPolarHBondContact O-CG 3.35Å; E32-K36 PolarHBondContact O-N 3.5Å; E32-K36 WeakPolarHBondContact OE1-CE 3.49Å; E32-K36 IonicContact OE1-NZ 3.77Å; E32-K36 PolarHBondContact OE1-NZ 2.79Å
33K97.9Very high97.5Very high116 Ų11673 Ų7350%0.50434%0.336SS..Hα-helixtrans-58.5-46.2172.8-176.3-177.1175.9-175.30111.1Y29 E30 Q31 K36 Q37Y29-K33 WeakPolarHBondContact O-CB 3.34Å; Y29-K33 PolarHBondContact O-N 3.24Å; E30-K33 WeakPolarHBondContact O-CB 3.34Å; E30-K33 PolarHBondContact O-N 2.88Å; Q31-K33 VanDerWaalsContact C-N 3.34Å; Q31-K33 PolarHBondContact O-N 2.87Å; K33-K36 PolarHBondContact O-N 3.16Å; K33-Q37 PolarHBondContact O-N 3.15Å
34L98.3Very high97.6Very high71 Ų7167.1 Ų67.137%0.37231%0.31SS..Hα-helixtrans-63.3-44.1177-68.3176.6000111.9F24 E30 Q31 E32 K36 Q37 A38 A116F24-L34 HydrophobicContact CE2-CD1 3.62Å; F24-L34 HydrophobicContact CZ-CD1 3.52Å; E30-L34 WeakPolarHBondContact O-CG 3.33Å; E30-L34 PolarHBondContact O-N 3.15Å; Q31-L34 PolarHBondContact O-N 3.38Å; E32-L34 VanDerWaalsContact C-N 3.33Å; E32-L34 PolarHBondContact O-N 2.94Å; L34-K36 VanDerWaalsContact C-N 3.3Å; L34-K36 PolarHBondContact O-N 2.92Å; L34-Q37 CarbonylContact O-C 3.59Å; L34-Q37 PolarHBondContact O-N 3.44Å; L34-A38 VanDerWaalsContact O-CB 3.32Å; L34-A38 WeakPolarHBondContact O-CB 3.43Å; L34-A38 PolarHBondContact O-N 2.8Å; L34-A116 HydrophobicContact CB-CB 3.94Å; L34-A116 HydrophobicContact CD1-CB 4.27Å
35L98.3Very high97.6Very high8 Ų867.3 Ų67.34%0.04231%0.312CS..Hα-helixtrans-59.9-38.5178.7-69.6168.3000112.6V16 Q31 E32 Q37 R90 W114 A116V16-L35 HydrophobicContact CG1-CB 3.94Å; V16-L35 HydrophobicContact CG1-CD1 3.77Å; V16-L35 HydrophobicContact CG1-CG 4.43Å; V16-L35 HydrophobicContact CG2-CB 4.09Å; Q31-L35 HydrophobicContact CG-CD1 4.14Å; Q31-L35 VanDerWaalsContact O-CG 3.25Å; Q31-L35 WeakPolarHBondContact O-CG 3.3Å; Q31-L35 PolarHBondContact O-N 3.2Å; E32-L35 PolarHBondContact O-N 2.86Å; L35-Q37 PolarHBondContact O-N 3.07Å; L35-R90 PolarHBondContact O-NH1 2.75Å; L35-W114 HydrophobicContact CB-CB 4.36Å; L35-W114 VanDerWaalsContact CD2-C 3.48Å; L35-W114 HydrophobicContact CD2-CB 3.85Å; L35-W114 WeakPolarHBondContact CD2-O 3.37Å; L35-A116 HydrophobicContact CD2-CB 4.2Å; L35-A116 HydrophobicContact CG-CB 4.37Å
36K97.5Very high97.8Very high119 Ų11958.7 Ų58.752%0.51728%0.275SS..Hα-helixtrans-68.8-19.7176.7-72.4176.3-176.5168.40113.6V16 E32 K33 L34V16-K36 HydrophobicContact CG2-CG 3.97Å; E32-K36 HydrophobicContact CG-CD 4.38Å; E32-K36 WeakPolarHBondContact O-CG 3.35Å; E32-K36 PolarHBondContact O-N 3.5Å; E32-K36 WeakPolarHBondContact OE1-CE 3.49Å; E32-K36 IonicContact OE1-NZ 3.77Å; E32-K36 PolarHBondContact OE1-NZ 2.79Å; K33-K36 PolarHBondContact O-N 3.16Å; L34-K36 VanDerWaalsContact C-N 3.3Å; L34-K36 PolarHBondContact O-N 2.92Å
37Q97.5Very high98Very high136 Ų13657.4 Ų57.464%0.63626%0.26SS*.Hα-helixtrans-113.1-1.6-177.4-62.5-177.5-40.500113.1K33 L34 L35K33-Q37 PolarHBondContact O-N 3.15Å; L34-Q37 CarbonylContact O-C 3.59Å; L34-Q37 PolarHBondContact O-N 3.44Å; L35-Q37 PolarHBondContact O-N 3.07Å
38A97.8Very high98Very high9 Ų956.1 Ų56.17%0.07425%0.251CS..  trans-73142.1-171.100000113.5L34 R90 W114 D115L34-A38 VanDerWaalsContact O-CB 3.32Å; L34-A38 WeakPolarHBondContact O-CB 3.43Å; L34-A38 PolarHBondContact O-N 2.8Å; A38-R90 WeakPolarHBondContact O-CD 3.16Å; A38-R90 PolarHBondContact O-NH1 2.88Å; A38-W114 HydrophobicContact CB-CE3 4.39Å; A38-W114 WeakPolarHBondContact O-CZ3 3.32Å; A38-D115 WeakPolarHBondContact CB-O 3.47Å
39N98.6Very high98.2Very high41 Ų4156 Ų5622%0.21925%0.252CS..  trans-104.513.5166.159.7-11.5000111.9Y87N39-Y87 PolarHBondContact ND2-O 3.48Å; N39-Y87 PolarHBondContact O-N 3.36Å
40T98.8Very high98.3Very high4 Ų447.9 Ų47.93%0.02522%0.221CC..EExtended strand (participates in β ladder)trans-108.7133.6178.8-50.30000110F84 V85 E86 D115T40-F84 HydrophobicContact CG2-CB 4.28Å; T40-V85 CarbonylContact C-O 3.58Å; T40-V85 WeakPolarHBondContact CA-O 3.25Å; T40-E86 HydrophobicContact CG2-CB 4.49Å; T40-D115 HydrophobicContact CG2-CB 4.07Å; T40-D115 PolarHBondContact O-N 2.71Å
41L98.9Very high98.3Very high0 Ų046.2 Ų46.20%022%0.217CC..EExtended strand (participates in β ladder)trans-112.6135.7174.4-57.7-176.2000110.2F59 F84 V85 Y87 A93 A96 M97 D113 W114L41-F59 HydrophobicContact CD1-CE1 4.4Å; L41-F84 CarbonylContact O-C 3.58Å; L41-F84 VanDerWaalsContact O-CA 3.24Å; L41-F84 WeakPolarHBondContact O-CA 3.46Å; L41-V85 PolarHBondContact N-O 2.73Å; L41-V85 PolarHBondContact O-N 3.42Å; L41-Y87 HydrophobicContact CD1-CE2 4.14Å; L41-A93 HydrophobicContact CD1-CB 4.48Å; L41-A93 HydrophobicContact CD2-CB 4.35Å; L41-A93 HydrophobicContact CG-CB 4.29Å; L41-A96 HydrophobicContact CD1-CB 3.74Å; L41-M97 HydrophobicContact CD1-CG 4.14Å; L41-M97 HydrophobicContact CD1-SD 4.32Å; L41-M97 HydrophobicContact CD2-CG 3.72Å; L41-M97 HydrophobicContact CD2-SD 3.72Å; L41-D113 CarbonylContact C-O 3.47Å; L41-D113 VanDerWaalsContact CA-O 3.29Å; L41-D113 WeakPolarHBondContact CA-O 3.46Å; L41-W114 HydrophobicContact CD2-CD2 4.02Å; L41-W114 HydrophobicContact CD2-CE3 3.38Å; L41-W114 HydrophobicContact CD2-CH2 4.14Å; L41-W114 HydrophobicContact CD2-CZ3 3.46Å; L41-W114 VanDerWaalsContact CD2-CZ3 3.46Å
42Y98.9Very high98.3Very high42 Ų4249.9 Ų49.917%0.16523%0.234CC..EExtended strand (participates in β ladder)trans-79.2131.8157.7167.9-90.5000108.4F82 F84 T112 D113 Q132Y42-F82 AromaticContact CD2-CD2 3.95Å; Y42-F82 HydrophobicContact CD2-CD2 3.95Å; Y42-F82 HydrophobicContact CE2-CB 3.69Å; Y42-F82 AromaticContact CE2-CD2 3.44Å; Y42-F82 HydrophobicContact CE2-CD2 3.44Å; Y42-F82 VanDerWaalsContact CE2-CD2 3.44Å; Y42-F82 HydrophobicContact CE2-CE2 4.24Å; Y42-F82 AromaticContact CE2-CG 3.77Å; Y42-F82 HydrophobicContact CE2-CG 3.77Å; Y42-F84 HydrophobicContact CD2-CE1 4.1Å; Y42-F84 HydrophobicContact CD2-CZ 4.47Å; Y42-T112 CarbonylContact O-C 3.48Å; Y42-T112 VanDerWaalsContact O-CA 3.24Å; Y42-T112 WeakPolarHBondContact O-CA 3.42Å; Y42-D113 HydrophobicContact CD1-CB 4.38Å; Y42-D113 PolarHBondContact N-O 3.26Å; Y42-D113 PolarHBondContact O-N 2.87Å; Y42-Q132 PolarHBondContact OH-NE2 3.3Å
43V98.9Very high98.4Very high0 Ų053.5 Ų53.50%025%0.251CS..EExtended strand (participates in β ladder)trans-116.3113.4175.9-170.40000108.8L46 F59 F82 C83 V85 I110 T112V43-L46 HydrophobicContact CG1-CD1 4.46Å; V43-L46 HydrophobicContact CG1-CD2 3.91Å; V43-L46 HydrophobicContact CG1-CG 4.27Å; V43-F59 HydrophobicContact CB-CZ 4.18Å; V43-F59 HydrophobicContact CG1-CE2 4.1Å; V43-F59 HydrophobicContact CG1-CZ 3.69Å; V43-F59 HydrophobicContact CG2-CE1 3.66Å; V43-F59 HydrophobicContact CG2-CE2 4.15Å; V43-F59 HydrophobicContact CG2-CZ 3.36Å; V43-F82 CarbonylContact O-C 3.59Å; V43-F82 WeakPolarHBondContact O-CA 3.29Å; V43-F82 VanDerWaalsContact O-CB 3.29Å; V43-F82 WeakPolarHBondContact O-CB 3.37Å; V43-C83 PolarHBondContact N-O 3.48Å; V43-C83 PolarHBondContact O-N 2.9Å; V43-V85 HydrophobicContact CG2-CB 4.46Å; V43-V85 HydrophobicContact CG2-CG2 3.77Å; V43-I110 HydrophobicContact CG1-CB 4.41Å; V43-I110 HydrophobicContact CG1-CD1 4.3Å; V43-T112 HydrophobicContact CG1-CG2 4.45Å; V43-T112 HydrophobicContact CG2-CG2 4.28Å
44G98.6Very high98.4Very high3 Ų350.7 Ų50.73%0.03124%0.24CC..EExtended strand (participates in β ladder)trans-106.8170.8179.600000113L46 R111G44-L46 VanDerWaalsContact C-N 3.28Å; G44-L46 PolarHBondContact O-N 2.94Å; G44-R111 PolarHBondContact N-O 3.36Å; G44-R111 PolarHBondContact O-N 2.98Å; G44-R111 VanDerWaalsContact O-N 3.1Å
45N98.4Very high98.5Very high42 Ų4247.3 Ų47.323%0.22522%0.222CC..SBendtrans66.818.1178.7-153.239.3000116.5R108 I109 R134N45-R108 WeakPolarHBondContact O-CD 3.47Å; N45-R108 PolarHBondContact O-NE 3.49Å; N45-R108 PolarHBondContact OD1-NH2 2.92Å; N45-I109 PolarHBondContact ND2-O 3.33Å; N45-R134 PolarHBondContact OD1-NH2 2.65Å
46L98.7Very high98.5Very high6 Ų652.9 Ų52.93%0.03124%0.244CC..  trans-62.6160.5171.7-57.8179.7000112.9V43 G44 T50 V55 G81 C83 L105 I110 R145V43-L46 HydrophobicContact CG1-CD1 4.46Å; V43-L46 HydrophobicContact CG1-CD2 3.91Å; V43-L46 HydrophobicContact CG1-CG 4.27Å; G44-L46 VanDerWaalsContact C-N 3.28Å; G44-L46 PolarHBondContact O-N 2.94Å; L46-T50 HydrophobicContact CD2-CG2 4.45Å; L46-V55 HydrophobicContact CD1-CG2 4.27Å; L46-G81 PolarHBondContact N-O 2.92Å; L46-C83 HydrophobicContact CD1-CB 4.15Å; L46-L105 HydrophobicContact CD2-CD2 3.89Å; L46-I110 HydrophobicContact CD2-CG2 3.68Å; L46-R145 PolarHBondContact O-NE 2.97Å; L46-R145 PolarHBondContact O-NH2 2.78Å
47S98.6Very high98.5Very high9 Ų953.5 Ų53.56%0.06325%0.248CC..  trans-71.2155.3165.5-179.10000109.5Y49 T50S47-Y49 PolarHBondContact O-N 3.29Å; S47-Y49 WeakPolarHBondContact OG-CD2 3.47Å; S47-Y49 PolarHBondContact OG-N 3.06Å; S47-Y49 VanDerWaalsContact OG-N 3.16Å; S47-T50 VanDerWaalsContact CB-OG1 3.25Å; S47-T50 WeakPolarHBondContact CB-OG1 3.3Å; S47-T50 PolarHBondContact N-OG1 2.95Å; S47-T50 VanDerWaalsContact N-OG1 3.12Å; S47-T50 PolarHBondContact O-N 3.38Å
48F98.3Very high98.6Very high55 Ų5548.2 Ų48.224%0.24122%0.224CC..THydrogen-bonded Turntrans-67.6-15.6166.8-72.90.6000112.2C80 A144 R145F48-C80 HydrophobicContact CE1-CB 4.46Å; F48-C80 WeakPolarHBondContact CE1-O 3.38Å; F48-A144 WeakPolarHBondContact CB-O 3.35Å; F48-A144 PolarHBondContact N-O 3.16Å; F48-R145 HydrophobicContact CE1-CB 4.4Å; F48-R145 HydrophobicContact CE1-CG 4.48Å; F48-R145 HydrophobicContact CE2-CB 4.49Å; F48-R145 VanDerWaalsContact CE2-O 3.23Å; F48-R145 WeakPolarHBondContact CE2-O 3.42Å; F48-R145 HydrophobicContact CZ-CB 4.25Å
49Y97.9Very high98.6Very high171 Ų17147.8 Ų47.867%0.67122%0.221SC*.THydrogen-bonded Turntrans-97.6-7.1178-51.7-69.5000113.4S47 T51S47-Y49 PolarHBondContact O-N 3.29Å; S47-Y49 WeakPolarHBondContact OG-CD2 3.47Å; S47-Y49 PolarHBondContact OG-N 3.06Å; S47-Y49 VanDerWaalsContact OG-N 3.16Å; Y49-T51 PolarHBondContact O-N 2.94Å
50T98.6Very high98.7Very high11 Ų1147.8 Ų47.87%0.06722%0.224CC..  trans-64.6127.1177.5-58.20000109.8L46 S47 Q54 V55 L105 D106L46-T50 HydrophobicContact CD2-CG2 4.45Å; S47-T50 VanDerWaalsContact CB-OG1 3.25Å; S47-T50 WeakPolarHBondContact CB-OG1 3.3Å; S47-T50 PolarHBondContact N-OG1 2.95Å; S47-T50 VanDerWaalsContact N-OG1 3.12Å; S47-T50 PolarHBondContact O-N 3.38Å; T50-Q54 HydrophobicContact CG2-CB 4.37Å; T50-V55 HydrophobicContact CG2-CG2 3.89Å; T50-L105 HydrophobicContact CG2-CD2 3.72Å; T50-L105 HydrophobicContact CG2-CG 4.03Å; T50-D106 VanDerWaalsContact CA-OD2 3.22Å; T50-D106 WeakPolarHBondContact CA-OD2 3.45Å; T50-D106 VanDerWaalsContact CB-OD2 3.25Å; T50-D106 WeakPolarHBondContact CB-OD2 3.3Å; T50-D106 PolarHBondContact OG1-OD2 3.36Å
51T98.6Very high98.6Very high57 Ų5754.9 Ų54.935%0.3525%0.254SS..  trans-88.9161.7-178.561.60000112.4Y49 E53 Q54 V55Y49-T51 PolarHBondContact O-N 2.94Å; T51-E53 VanDerWaalsContact C-N 3.26Å; T51-E53 WeakPolarHBondContact CB-OE2 3.49Å; T51-E53 PolarHBondContact O-N 2.93Å; T51-Q54 PolarHBondContact O-N 3.2Å; T51-Q54 WeakPolarHBondContact OG1-CB 3.44Å; T51-Q54 WeakPolarHBondContact OG1-CG 3.36Å; T51-Q54 PolarHBondContact OG1-N 3.21Å; T51-Q54 PolarHBondContact OG1-OE1 3.12Å; T51-V55 WeakPolarHBondContact O-CG2 3.47Å; T51-V55 PolarHBondContact O-N 3.4Å
52E98.6Very high98.6Very high89 Ų8955.5 Ų55.542%0.41626%0.259SS..Hα-helixtrans-63.6-36.7175.5-176.7170.8174.800111.3Q54 V55 Y56 I68 I70E52-Q54 PolarHBondContact O-N 3.45Å; E52-V55 PolarHBondContact O-N 2.82Å; E52-Y56 WeakPolarHBondContact O-CB 3.43Å; E52-Y56 PolarHBondContact O-N 2.97Å; E52-I68 HydrophobicContact CG-CB 4.02Å; E52-I68 HydrophobicContact CG-CD1 4.19Å; E52-I68 HydrophobicContact CG-CG2 3.92Å; E52-I70 HydrophobicContact CB-CD1 3.96Å; E52-I70 HydrophobicContact CB-CG1 4.02Å; E52-I70 HydrophobicContact CG-CD1 4.28Å; E52-I70 HydrophobicContact CG-CG1 4.36Å
53E98.7Very high98.6Very high134 Ų13454.3 Ų54.363%0.62626%0.26SS*.Hα-helixtrans-62.8-43178.6-63.773.9-163.900111.6T51 Y56 E57T51-E53 VanDerWaalsContact C-N 3.26Å; T51-E53 WeakPolarHBondContact CB-OE2 3.49Å; T51-E53 PolarHBondContact O-N 2.93Å; E53-Y56 WeakPolarHBondContact O-CB 3.45Å; E53-Y56 PolarHBondContact O-N 2.77Å; E53-E57 PolarHBondContact O-N 3.43Å
54Q98.8Very high98.6Very high58 Ų5860 Ų6027%0.27129%0.29SS..Hα-helixtrans-65.7-39175.7-73.4171.1-60.700112.2T50 T51 E52 Y56 L58 L105 D106T50-Q54 HydrophobicContact CG2-CB 4.37Å; T51-Q54 PolarHBondContact O-N 3.2Å; T51-Q54 WeakPolarHBondContact OG1-CB 3.44Å; T51-Q54 WeakPolarHBondContact OG1-CG 3.36Å; T51-Q54 PolarHBondContact OG1-N 3.21Å; T51-Q54 PolarHBondContact OG1-OE1 3.12Å; E52-Q54 PolarHBondContact O-N 3.45Å; Q54-Y56 VanDerWaalsContact C-N 3.35Å; Q54-L58 PolarHBondContact O-N 3.46Å; Q54-L105 HydrophobicContact CB-CD1 4.26Å; Q54-D106 PolarHBondContact NE2-OD1 3.3Å
55V98.8Very high98.6Very high0 Ų060.5 Ų60.50%029%0.292CS..Hα-helixtrans-63.1-45.8172.8176.40000109.7L46 T50 T51 E52 E57 L58 F59 I68 V85 L105L46-V55 HydrophobicContact CD1-CG2 4.27Å; T50-V55 HydrophobicContact CG2-CG2 3.89Å; T51-V55 WeakPolarHBondContact O-CG2 3.47Å; T51-V55 PolarHBondContact O-N 3.4Å; E52-V55 PolarHBondContact O-N 2.82Å; V55-E57 PolarHBondContact O-N 3.5Å; V55-L58 PolarHBondContact O-N 3.22Å; V55-F59 HydrophobicContact CG1-CD2 3.8Å; V55-F59 HydrophobicContact CG1-CE2 4.17Å; V55-F59 HydrophobicContact CG1-CG 4.44Å; V55-F59 WeakPolarHBondContact O-CB 3.37Å; V55-F59 VanDerWaalsContact O-CD2 3.29Å; V55-F59 WeakPolarHBondContact O-CD2 3.45Å; V55-F59 PolarHBondContact O-N 3.04Å; V55-I68 HydrophobicContact CB-CD1 4.24Å; V55-I68 HydrophobicContact CG1-CD1 3.93Å; V55-I68 HydrophobicContact CG1-CG2 4.27Å; V55-V85 HydrophobicContact CG1-CG2 3.79Å; V55-L105 HydrophobicContact CG2-CD2 4.08Å
56Y98.8Very high98.6Very high124 Ų12463.2 Ų63.249%0.48630%0.302SS..Hα-helixtrans-59.2-47.5178.8-174.7-93.6000111.8E52 E53 Q54 L58 F59 S60 V65 I68E52-Y56 WeakPolarHBondContact O-CB 3.43Å; E52-Y56 PolarHBondContact O-N 2.97Å; E53-Y56 WeakPolarHBondContact O-CB 3.45Å; E53-Y56 PolarHBondContact O-N 2.77Å; Q54-Y56 VanDerWaalsContact C-N 3.35Å; Y56-L58 PolarHBondContact O-N 3.35Å; Y56-F59 PolarHBondContact O-N 2.83Å; Y56-S60 WeakPolarHBondContact CE1-OG 3.26Å; Y56-S60 WeakPolarHBondContact O-CB 3.48Å; Y56-S60 PolarHBondContact O-N 3.3Å; Y56-S60 PolarHBondContact O-OG 2.71Å; Y56-V65 HydrophobicContact CD2-CB 4.09Å; Y56-V65 HydrophobicContact CD2-CG1 4.15Å; Y56-V65 HydrophobicContact CE2-CB 3.87Å; Y56-V65 HydrophobicContact CE2-CG1 4.28Å; Y56-I68 HydrophobicContact CD2-CD1 3.96Å; Y56-I68 HydrophobicContact CG-CD1 4.3Å
57E98.7Very high98.6Very high132 Ų13268.5 Ų68.562%0.61732%0.322SS*.Hα-helixtrans-59.7-45180-172.3-173.8164.200112.1E53 V55E53-E57 PolarHBondContact O-N 3.43Å; V55-E57 PolarHBondContact O-N 3.5Å
58L98.8Very high98.6Very high26 Ų2668.7 Ų68.714%0.13632%0.322CS..Hα-helixtrans-68.9-48.2180179.260.8000111.9Q54 V55 Y56 K61 V100 L105 I110Q54-L58 PolarHBondContact O-N 3.46Å; V55-L58 PolarHBondContact O-N 3.22Å; Y56-L58 PolarHBondContact O-N 3.35Å; L58-K61 HydrophobicContact CD1-CD 4.4Å; L58-K61 WeakPolarHBondContact O-CB 3.42Å; L58-K61 WeakPolarHBondContact O-CG 3.33Å; L58-K61 PolarHBondContact O-N 3.25Å; L58-V100 HydrophobicContact CD1-CG1 4.42Å; L58-V100 HydrophobicContact CD2-CG1 3.97Å; L58-V100 HydrophobicContact CG-CG1 3.92Å; L58-L105 HydrophobicContact CD2-CB 3.98Å; L58-L105 HydrophobicContact CD2-CD1 4.17Å; L58-L105 HydrophobicContact CD2-CD2 4.08Å; L58-L105 HydrophobicContact CD2-CG 4.31Å; L58-I110 HydrophobicContact CD2-CD1 3.74Å
59F98.8Very high98.6Very high0 Ų066.7 Ų66.70%031%0.314CS..Hα-helixtrans-73.8-29.9-174.5-81.3-104.2000112L41 V43 V55 Y56 K61 S62 V65 V85 Y87 A96 V100 I110 T112L41-F59 HydrophobicContact CD1-CE1 4.4Å; V43-F59 HydrophobicContact CB-CZ 4.18Å; V43-F59 HydrophobicContact CG1-CE2 4.1Å; V43-F59 HydrophobicContact CG1-CZ 3.69Å; V43-F59 HydrophobicContact CG2-CE1 3.66Å; V43-F59 HydrophobicContact CG2-CE2 4.15Å; V43-F59 HydrophobicContact CG2-CZ 3.36Å; V55-F59 HydrophobicContact CG1-CD2 3.8Å; V55-F59 HydrophobicContact CG1-CE2 4.17Å; V55-F59 HydrophobicContact CG1-CG 4.44Å; V55-F59 WeakPolarHBondContact O-CB 3.37Å; V55-F59 VanDerWaalsContact O-CD2 3.29Å; V55-F59 WeakPolarHBondContact O-CD2 3.45Å; V55-F59 PolarHBondContact O-N 3.04Å; Y56-F59 PolarHBondContact O-N 2.83Å; F59-K61 PolarHBondContact O-N 2.93Å; F59-S62 PolarHBondContact O-N 2.87Å; F59-V65 HydrophobicContact CB-CG2 4.08Å; F59-V85 HydrophobicContact CB-CG1 4.1Å; F59-V85 HydrophobicContact CD1-CB 3.99Å; F59-V85 HydrophobicContact CD1-CG1 3.79Å; F59-V85 HydrophobicContact CD1-CG2 3.81Å; F59-V85 HydrophobicContact CD2-CG2 4.39Å; F59-V85 HydrophobicContact CE1-CB 4.37Å; F59-V85 HydrophobicContact CE1-CG2 4.07Å; F59-V85 HydrophobicContact CG-CG1 4.15Å; F59-V85 HydrophobicContact CG-CG2 4.01Å; F59-V85 HydrophobicContact CZ-CG2 4.47Å; F59-Y87 WeakPolarHBondContact CB-OH 3.43Å; F59-Y87 HydrophobicContact CD1-CE2 4.25Å; F59-Y87 VanDerWaalsContact CD1-OH 3.3Å; F59-Y87 WeakPolarHBondContact CD1-OH 3.24Å; F59-Y87 PolarHBondContact O-OH 2.82Å; F59-A96 HydrophobicContact CD1-CB 4.36Å; F59-A96 HydrophobicContact CE1-CB 4.5Å; F59-V100 HydrophobicContact CD2-CG1 4.39Å; F59-V100 HydrophobicContact CE1-CG1 4.23Å; F59-V100 HydrophobicContact CE2-CG1 4.01Å; F59-V100 HydrophobicContact CZ-CG1 3.9Å; F59-I110 HydrophobicContact CE2-CD1 3.88Å; F59-I110 HydrophobicContact CZ-CD1 4Å; F59-T112 HydrophobicContact CE1-CG2 3.95Å; F59-T112 HydrophobicContact CZ-CG2 3.85Å
60S98.7Very high98.6Very high41 Ų4160.3 Ų60.329%0.28729%0.291SS..THydrogen-bonded Turntrans-60.6-15.5173.1-62.70000113.9Y56 S62 G63Y56-S60 WeakPolarHBondContact CE1-OG 3.26Å; Y56-S60 WeakPolarHBondContact O-CB 3.48Å; Y56-S60 PolarHBondContact O-N 3.3Å; Y56-S60 PolarHBondContact O-OG 2.71Å; S60-S62 PolarHBondContact O-N 2.89Å; S60-G63 WeakPolarHBondContact CA-O 3.46Å
61K98.3Very high98.6Very high152 Ų15259.8 Ų59.866%0.66129%0.287SS*.THydrogen-bonded Turntrans-67.6-19.5173-61.2-177.4-170.4-66.30113.6L58 F59L58-K61 HydrophobicContact CD1-CD 4.4Å; L58-K61 WeakPolarHBondContact O-CB 3.42Å; L58-K61 WeakPolarHBondContact O-CG 3.33Å; L58-K61 PolarHBondContact O-N 3.25Å; F59-K61 PolarHBondContact O-N 2.93Å
62S98.4Very high98.7Very high13 Ų1359.2 Ų59.29%0.09128%0.282CS..SBendtrans-100.3-11.4-178.3-65.10000113.8F59 S60 D92 A96 V100F59-S62 PolarHBondContact O-N 2.87Å; S60-S62 PolarHBondContact O-N 2.89Å; S62-D92 WeakPolarHBondContact O-CA 3.35Å; S62-A96 WeakPolarHBondContact OG-CA 3.32Å; S62-A96 PolarHBondContact OG-N 3.37Å; S62-V100 WeakPolarHBondContact OG-CG2 3.28Å
63G98.4Very high98.7Very high18 Ų1855.7 Ų55.719%0.18627%0.266CS..SBendtrans148.4-170.9175.800000112.3S60 V65S60-G63 WeakPolarHBondContact CA-O 3.46Å; G63-V65 PolarHBondContact O-N 3.38Å
64D98.6Very high98.6Very high119 Ų11955.4 Ų55.464%0.63626%0.263SS*.  trans-76113.7-172.3-66.5-37.1000111.9K66 Y87 Y88D64-K66 PolarHBondContact O-N 3.05Å; D64-Y87 WeakPolarHBondContact O-CD1 3.14Å; D64-Y88 HydrophobicContact CB-CD2 3.78Å; D64-Y88 HydrophobicContact CB-CE2 4.42Å; D64-Y88 WeakPolarHBondContact O-CD2 3.41Å; D64-Y88 PolarHBondContact O-N 3.32Å; D64-Y88 VanDerWaalsContact O-N 3.16Å
65V98.8Very high98.5Very high13 Ų1357.9 Ų57.98%0.07928%0.281CS..EExtended strand (participates in β ladder)trans-76.8119.9175.9177.70000109.4Y56 F59 G63 I68 V85 Y87Y56-V65 HydrophobicContact CD2-CB 4.09Å; Y56-V65 HydrophobicContact CD2-CG1 4.15Å; Y56-V65 HydrophobicContact CE2-CB 3.87Å; Y56-V65 HydrophobicContact CE2-CG1 4.28Å; F59-V65 HydrophobicContact CB-CG2 4.08Å; G63-V65 PolarHBondContact O-N 3.38Å; V65-I68 HydrophobicContact CG1-CD1 4.21Å; V65-I68 HydrophobicContact CG1-CG1 3.74Å; V65-V85 HydrophobicContact CG1-CG1 4.02Å; V65-V85 HydrophobicContact CG2-CG1 4.17Å; V65-Y87 HydrophobicContact CG2-CD1 4.28Å; V65-Y87 HydrophobicContact CG2-CE1 3.81Å
66K98.6Very high98.5Very high100 Ų10064.8 Ų64.844%0.43531%0.311SS..EExtended strand (participates in β ladder)trans-78.8-42.1177.1177178.5170.1-161.80111.9D64 E86 Y88D64-K66 PolarHBondContact O-N 3.05Å; K66-E86 WeakPolarHBondContact CA-O 3.43Å; K66-E86 HydrophobicContact CB-CG 4.5Å; K66-E86 WeakPolarHBondContact CB-O 3.24Å; K66-E86 HydrophobicContact CD-CG 4.24Å; K66-E86 WeakPolarHBondContact CD-OE1 3.16Å; K66-E86 WeakPolarHBondContact CE-OE1 3.1Å; K66-E86 PolarHBondContact N-O 3.41Å; K66-E86 IonicContact NZ-OE1 3.12Å; K66-E86 PolarHBondContact NZ-OE1 2.91Å; K66-Y88 VanDerWaalsContact CA-CE2 3.5Å; K66-Y88 HydrophobicContact CB-CD1 4.1Å; K66-Y88 HydrophobicContact CB-CD2 3.82Å; K66-Y88 HydrophobicContact CB-CE1 4.03Å; K66-Y88 HydrophobicContact CB-CE2 3.75Å; K66-Y88 HydrophobicContact CB-CG 4Å; K66-Y88 HydrophobicContact CD-CD1 4.03Å; K66-Y88 HydrophobicContact CD-CE1 4Å; K66-Y88 HydrophobicContact CG-CD1 4.13Å; K66-Y88 HydrophobicContact CG-CE1 3.76Å; K66-Y88 HydrophobicContact CG-CE2 4.27Å
67R98.3Very high98.4Very high117 Ų11763.7 Ų63.744%0.44231%0.309SS..EExtended strand (participates in β ladder)trans-161.1144.4-177.6-179.5177.6171-163.4-3.7111.4I69 E86R67-I69 HydrophobicContact CG-CD1 3.88Å; R67-I69 HydrophobicContact CG-CG1 4.26Å; R67-E86 HydrophobicContact CB-CB 4.41Å; R67-E86 PolarHBondContact N-O 3.04Å; R67-E86 VanDerWaalsContact N-O 3.15Å; R67-E86 PolarHBondContact O-N 3.04Å
68I98.8Very high98.4Very high13 Ų1361.1 Ų61.17%0.06730%0.303CS..EExtended strand (participates in β ladder)trans-112143.1166.2-58.9172.6000108.9E52 V55 Y56 V65 I70 C83 F84 V85E52-I68 HydrophobicContact CG-CB 4.02Å; E52-I68 HydrophobicContact CG-CD1 4.19Å; E52-I68 HydrophobicContact CG-CG2 3.92Å; V55-I68 HydrophobicContact CB-CD1 4.24Å; V55-I68 HydrophobicContact CG1-CD1 3.93Å; V55-I68 HydrophobicContact CG1-CG2 4.27Å; Y56-I68 HydrophobicContact CD2-CD1 3.96Å; Y56-I68 HydrophobicContact CG-CD1 4.3Å; V65-I68 HydrophobicContact CG1-CD1 4.21Å; V65-I68 HydrophobicContact CG1-CG1 3.74Å; I68-I70 HydrophobicContact CG2-CD1 3.87Å; I68-C83 HydrophobicContact CG2-CB 4.45Å; I68-F84 CarbonylContact C-O 3.5Å; I68-F84 WeakPolarHBondContact CA-O 3.36Å; I68-V85 HydrophobicContact CG1-CG2 4.45Å
69I98.8Very high98.4Very high13 Ų1361.2 Ų61.27%0.06731%0.307CS..EExtended strand (participates in β ladder)trans-127.9106.5171.4-53.792.1000108.7R67 G71 C83 F84 F118 Q123R67-I69 HydrophobicContact CG-CD1 3.88Å; R67-I69 HydrophobicContact CG-CG1 4.26Å; I69-G71 PolarHBondContact O-N 3.03Å; I69-C83 CarbonylContact O-C 3.47Å; I69-C83 WeakPolarHBondContact O-CA 3.47Å; I69-C83 VanDerWaalsContact O-CB 3.26Å; I69-C83 WeakPolarHBondContact O-CB 3.25Å; I69-F84 HydrophobicContact CB-CB 4.26Å; I69-F84 HydrophobicContact CB-CD2 4.23Å; I69-F84 HydrophobicContact CD1-CB 4.03Å; I69-F84 HydrophobicContact CG2-CD2 4.5Å; I69-F84 PolarHBondContact N-O 3.34Å; I69-F84 PolarHBondContact O-N 2.94Å; I69-F118 HydrophobicContact CB-CD2 4.32Å; I69-F118 HydrophobicContact CB-CE2 4.22Å; I69-F118 HydrophobicContact CD1-CB 4.27Å; I69-F118 HydrophobicContact CD1-CD2 4.16Å; I69-F118 HydrophobicContact CD1-CG 4.04Å; I69-F118 HydrophobicContact CG1-CD1 4.46Å; I69-F118 HydrophobicContact CG1-CD2 4.1Å; I69-F118 HydrophobicContact CG1-CE2 4.21Å; I69-F118 HydrophobicContact CG1-CG 4.24Å; I69-F118 HydrophobicContact CG1-CZ 4.44Å; I69-F118 HydrophobicContact CG2-CD2 4.24Å; I69-F118 HydrophobicContact CG2-CE2 3.64Å; I69-F118 HydrophobicContact CG2-CZ 3.95Å; I69-Q123 HydrophobicContact CG2-CB 3.74Å
70I98.8Very high98.3Very high36 Ų3661.3 Ų61.319%0.18531%0.308CS..EExtended strand (participates in β ladder)trans-68131.5176.4-56.7-57.8000110.4E52 I68 L72 A79 C83E52-I70 HydrophobicContact CB-CD1 3.96Å; E52-I70 HydrophobicContact CB-CG1 4.02Å; E52-I70 HydrophobicContact CG-CD1 4.28Å; E52-I70 HydrophobicContact CG-CG1 4.36Å; I68-I70 HydrophobicContact CG2-CD1 3.87Å; I70-L72 HydrophobicContact CG2-CD2 4.07Å; I70-A79 HydrophobicContact CG2-CB 4.02Å; I70-C83 HydrophobicContact CD1-CB 3.96Å
71G98.8Very high98.3Very high0 Ų059.5 Ų59.50%030%0.295CS..EExtended strand (participates in β ladder)trans-74.7122.9173.700000110.5I69 A79 C80 F82 Q123I69-G71 PolarHBondContact O-N 3.03Å; G71-A79 WeakPolarHBondContact O-CA 3.37Å; G71-C80 PolarHBondContact O-N 3.37Å; G71-F82 WeakPolarHBondContact CA-O 3.47Å; G71-F82 PolarHBondContact N-O 2.81Å; G71-Q123 CarbonylContact C-O 3.32Å; G71-Q123 VanDerWaalsContact CA-O 3.29Å; G71-Q123 WeakPolarHBondContact CA-O 3.5Å
72L98.8Very high98.3Very high45 Ų4552.8 Ų52.824%0.23627%0.266CS..EExtended strand (participates in β ladder)trans-112.5147.5-173.5-57.9178.7000111.7I70 K74 T78 C80 Q123 Y124 G125I70-L72 HydrophobicContact CG2-CD2 4.07Å; L72-K74 PolarHBondContact O-N 2.78Å; L72-T78 CarbonylContact C-O 3.52Å; L72-T78 VanDerWaalsContact CA-O 3.28Å; L72-T78 WeakPolarHBondContact CA-O 2.89Å; L72-C80 PolarHBondContact O-SG 2.86Å; L72-C80 VanDerWaalsContact O-SG 3.39Å; L72-Q123 PolarHBondContact N-O 3.13Å; L72-Y124 HydrophobicContact CB-CD1 4.13Å; L72-Y124 HydrophobicContact CB-CE1 4.29Å; L72-Y124 HydrophobicContact CD1-CE1 4.42Å; L72-Y124 CarbonylContact O-C 3.52Å; L72-Y124 WeakPolarHBondContact O-CA 3.26Å; L72-G125 PolarHBondContact O-N 2.91Å
73D98.5Very high98.4Very high15 Ų1552.1 Ų52.18%0.0826%0.262CS..  trans-60129.3162.8-175.7-66.8000109.3V75 K76 K77 T78 C80 G130 G131D73-V75 PolarHBondContact O-N 3.32Å; D73-V75 WeakPolarHBondContact OD1-CA 3.18Å; D73-V75 WeakPolarHBondContact OD1-CB 3.49Å; D73-V75 PolarHBondContact OD1-N 3.42Å; D73-K76 HydrophobicContact CB-CB 4.15Å; D73-K76 PolarHBondContact OD1-N 2.59Å; D73-K77 VanDerWaalsContact O-CA 3.29Å; D73-K77 WeakPolarHBondContact O-CA 3.16Å; D73-K77 PolarHBondContact O-N 3.1Å; D73-T78 PolarHBondContact N-O 2.91Å; D73-C80 HydrophobicContact CB-CB 4.36Å; D73-G130 WeakPolarHBondContact CA-O 3.39Å; D73-G131 PolarHBondContact OD2-N 3.12Å
74K98.1Very high98.4Very high129 Ų12951.5 Ų51.556%0.56125%0.254SS*.THydrogen-bonded Turntrans-60.6-31.8-175.8-169.7177.3177-177.60113.1L72 K77 Y124 G130L72-K74 PolarHBondContact O-N 2.78Å; K74-K77 VanDerWaalsContact O-CE 3.3Å; K74-K77 WeakPolarHBondContact O-CE 3.46Å; K74-K77 PolarHBondContact O-NZ 3.16Å; K74-Y124 HydrophobicContact CB-CG 4.46Å; K74-Y124 HydrophobicContact CG-CG 4.29Å; K74-G130 PolarHBondContact N-O 2.65Å
75V97.1Very high98.4Very high109 Ų10945.8 Ų45.866%0.66122%0.224SC*.THydrogen-bonded Turntrans-94.3-56.4-176.7-1780000110.1D73 K77D73-V75 PolarHBondContact O-N 3.32Å; D73-V75 WeakPolarHBondContact OD1-CA 3.18Å; D73-V75 WeakPolarHBondContact OD1-CB 3.49Å; D73-V75 PolarHBondContact OD1-N 3.42Å; V75-K77 VanDerWaalsContact C-N 3.34Å; V75-K77 PolarHBondContact O-N 3.39Å
76K96.9Very high98.4Very high145 Ų14546.6 Ų46.663%0.6323%0.227SC*.THydrogen-bonded Turntrans-79.4-16.2-172.5-61.3-176-179.8-174.60113.9D73 T78D73-K76 HydrophobicContact CB-CB 4.15Å; D73-K76 PolarHBondContact OD1-N 2.59Å; K76-T78 WeakPolarHBondContact CB-OG1 3.34Å; K76-T78 PolarHBondContact O-N 2.79Å
77K97.8Very high98.4Very high101 Ų10141.9 Ų41.944%0.43921%0.206SC..  trans5628.6-176.4-51.6-55.9-171.6-170.50113.9D73 K74 V75 Y124D73-K77 VanDerWaalsContact O-CA 3.29Å; D73-K77 WeakPolarHBondContact O-CA 3.16Å; D73-K77 PolarHBondContact O-N 3.1Å; K74-K77 VanDerWaalsContact O-CE 3.3Å; K74-K77 WeakPolarHBondContact O-CE 3.46Å; K74-K77 PolarHBondContact O-NZ 3.16Å; V75-K77 VanDerWaalsContact C-N 3.34Å; V75-K77 PolarHBondContact O-N 3.39Å; K77-Y124 HydrophobicContact CD-CD1 4.47Å; K77-Y124 HydrophobicContact CD-CE1 3.73Å; K77-Y124 VanDerWaalsContact NZ-CZ 3.3Å; K77-Y124 PolarHBondContact NZ-OH 3.13Å
78T98.1Very high98.4Very high79 Ų7943.3 Ų43.349%0.48521%0.212SC..SBendtrans-105.8157.1175.344.50000110.2L72 D73 K76 C80L72-T78 CarbonylContact C-O 3.52Å; L72-T78 VanDerWaalsContact CA-O 3.28Å; L72-T78 WeakPolarHBondContact CA-O 2.89Å; D73-T78 PolarHBondContact N-O 2.91Å; K76-T78 WeakPolarHBondContact CB-OG1 3.34Å; K76-T78 PolarHBondContact O-N 2.79Å; T78-C80 PolarHBondContact O-N 3.3Å
79A98.4Very high98.4Very high28 Ų2845.5 Ų45.523%0.23123%0.227CC..EExtended strand (participates in β ladder)trans-55.5130.7179.300000111.4I70 G71I70-A79 HydrophobicContact CG2-CB 4.02Å; G71-A79 WeakPolarHBondContact O-CA 3.37Å
80C97.9Very high98.4Very high2 Ų247.3 Ų47.31%0.01423%0.232CC..EExtended strand (participates in β ladder)trans-117.228.5179.470.70000112.5F48 G71 L72 D73 T78 F82 Q132 R145F48-C80 HydrophobicContact CE1-CB 4.46Å; F48-C80 WeakPolarHBondContact CE1-O 3.38Å; G71-C80 PolarHBondContact O-N 3.37Å; L72-C80 PolarHBondContact O-SG 2.86Å; L72-C80 VanDerWaalsContact O-SG 3.39Å; D73-C80 HydrophobicContact CB-CB 4.36Å; T78-C80 PolarHBondContact O-N 3.3Å; C80-F82 WeakPolarHBondContact SG-CE1 3.47Å; C80-Q132 VanDerWaalsContact O-CG 3.32Å; C80-Q132 WeakPolarHBondContact O-CG 3.39Å; C80-Q132 PolarHBondContact O-OE1 3.09Å; C80-R145 PolarHBondContact O-NH1 3.21Å
81G98.4Very high98.4Very high2 Ų249.6 Ų49.62%0.02125%0.248CC..EExtended strand (participates in β ladder)trans76.930.9165.400000115L46 Q132 R145L46-G81 PolarHBondContact N-O 2.92Å; G81-Q132 PolarHBondContact O-OE1 2.98Å; G81-R145 PolarHBondContact O-NH1 2.85Å; G81-R145 PolarHBondContact O-NH2 3.19Å
82F98.9Very high98.4Very high11 Ų1151 Ų515%0.04826%0.256CS..EExtended strand (participates in β ladder)trans-145.2166.7162.375.9-83.1000109.7Y42 V43 G71 C80 F84 Q123 Q132Y42-F82 AromaticContact CD2-CD2 3.95Å; Y42-F82 HydrophobicContact CD2-CD2 3.95Å; Y42-F82 HydrophobicContact CE2-CB 3.69Å; Y42-F82 AromaticContact CE2-CD2 3.44Å; Y42-F82 HydrophobicContact CE2-CD2 3.44Å; Y42-F82 VanDerWaalsContact CE2-CD2 3.44Å; Y42-F82 HydrophobicContact CE2-CE2 4.24Å; Y42-F82 AromaticContact CE2-CG 3.77Å; Y42-F82 HydrophobicContact CE2-CG 3.77Å; V43-F82 CarbonylContact O-C 3.59Å; V43-F82 WeakPolarHBondContact O-CA 3.29Å; V43-F82 VanDerWaalsContact O-CB 3.29Å; V43-F82 WeakPolarHBondContact O-CB 3.37Å; G71-F82 WeakPolarHBondContact CA-O 3.47Å; G71-F82 PolarHBondContact N-O 2.81Å; C80-F82 WeakPolarHBondContact SG-CE1 3.47Å; F82-F84 HydrophobicContact CD2-CE2 4.33Å; F82-F84 HydrophobicContact CE2-CD2 4.4Å; F82-F84 AromaticContact CE2-CE2 3.64Å; F82-F84 HydrophobicContact CE2-CE2 3.64Å; F82-F84 AromaticContact CE2-CZ 3.98Å; F82-F84 HydrophobicContact CE2-CZ 3.98Å; F82-Q123 WeakPolarHBondContact CZ-O 3.32Å; F82-Q132 VanDerWaalsContact CD1-CD 3.5Å; F82-Q132 HydrophobicContact CD1-CG 3.72Å; F82-Q132 HydrophobicContact CE1-CG 4.13Å
83C98.9Very high98.4Very high0 Ų048.9 Ų48.90%025%0.245CC..EExtended strand (participates in β ladder)trans-150.2175.9168.170.40000110.7V43 L46 I68 I69 I70V43-C83 PolarHBondContact N-O 3.48Å; V43-C83 PolarHBondContact O-N 2.9Å; L46-C83 HydrophobicContact CD1-CB 4.15Å; I68-C83 HydrophobicContact CG2-CB 4.45Å; I69-C83 CarbonylContact O-C 3.47Å; I69-C83 WeakPolarHBondContact O-CA 3.47Å; I69-C83 VanDerWaalsContact O-CB 3.26Å; I69-C83 WeakPolarHBondContact O-CB 3.25Å; I70-C83 HydrophobicContact CD1-CB 3.96Å
84F98.9Very high98.4Very high4 Ų450.4 Ų50.42%0.01825%0.251CS..EExtended strand (participates in β ladder)trans-113.1138.7164.2-57.6-85.7000109.3T40 L41 Y42 I68 I69 F82 D115 F118 R122T40-F84 HydrophobicContact CG2-CB 4.28Å; L41-F84 CarbonylContact O-C 3.58Å; L41-F84 VanDerWaalsContact O-CA 3.24Å; L41-F84 WeakPolarHBondContact O-CA 3.46Å; Y42-F84 HydrophobicContact CD2-CE1 4.1Å; Y42-F84 HydrophobicContact CD2-CZ 4.47Å; I68-F84 CarbonylContact C-O 3.5Å; I68-F84 WeakPolarHBondContact CA-O 3.36Å; I69-F84 HydrophobicContact CB-CB 4.26Å; I69-F84 HydrophobicContact CB-CD2 4.23Å; I69-F84 HydrophobicContact CD1-CB 4.03Å; I69-F84 HydrophobicContact CG2-CD2 4.5Å; I69-F84 PolarHBondContact N-O 3.34Å; I69-F84 PolarHBondContact O-N 2.94Å; F82-F84 HydrophobicContact CD2-CE2 4.33Å; F82-F84 HydrophobicContact CE2-CD2 4.4Å; F82-F84 AromaticContact CE2-CE2 3.64Å; F82-F84 HydrophobicContact CE2-CE2 3.64Å; F82-F84 AromaticContact CE2-CZ 3.98Å; F82-F84 HydrophobicContact CE2-CZ 3.98Å; F84-D115 HydrophobicContact CD1-CB 4.33Å; F84-D115 WeakPolarHBondContact CE1-OD2 3.22Å; F84-F118 AromaticContact CD2-CD2 3.88Å; F84-F118 HydrophobicContact CD2-CD2 3.88Å; F84-F118 HydrophobicContact CD2-CE2 4.24Å; F84-F118 HydrophobicContact CE2-CD2 4.15Å; F84-F118 HydrophobicContact CE2-CE2 4.32Å; F84-F118 HydrophobicContact CG-CD2 4.34Å; F84-R122 HydrophobicContact CE2-CB 4.35Å; F84-R122 WeakPolarHBondContact CE2-O 3.33Å; F84-R122 HydrophobicContact CZ-CB 4.22Å
85V98.9Very high98.4Very high0 Ų046.2 Ų46.20%024%0.235CC..EExtended strand (participates in β ladder)trans-119.6116.2172.5-179.20000107.7T40 L41 V43 V55 F59 V65 I68 Y87T40-V85 CarbonylContact C-O 3.58Å; T40-V85 WeakPolarHBondContact CA-O 3.25Å; L41-V85 PolarHBondContact N-O 2.73Å; L41-V85 PolarHBondContact O-N 3.42Å; V43-V85 HydrophobicContact CG2-CB 4.46Å; V43-V85 HydrophobicContact CG2-CG2 3.77Å; V55-V85 HydrophobicContact CG1-CG2 3.79Å; F59-V85 HydrophobicContact CB-CG1 4.1Å; F59-V85 HydrophobicContact CD1-CB 3.99Å; F59-V85 HydrophobicContact CD1-CG1 3.79Å; F59-V85 HydrophobicContact CD1-CG2 3.81Å; F59-V85 HydrophobicContact CD2-CG2 4.39Å; F59-V85 HydrophobicContact CE1-CB 4.37Å; F59-V85 HydrophobicContact CE1-CG2 4.07Å; F59-V85 HydrophobicContact CG-CG1 4.15Å; F59-V85 HydrophobicContact CG-CG2 4.01Å; F59-V85 HydrophobicContact CZ-CG2 4.47Å; V65-V85 HydrophobicContact CG1-CG1 4.02Å; V65-V85 HydrophobicContact CG2-CG1 4.17Å; I68-V85 HydrophobicContact CG1-CG2 4.45Å; V85-Y87 HydrophobicContact CG1-CD2 4.18Å; V85-Y87 HydrophobicContact CG1-CE2 3.75Å
86E98.8Very high98.5Very high30 Ų3041 Ų4114%0.1420%0.204CC..EExtended strand (participates in β ladder)trans-101123173.7-172.6-176.4170.800108.7T40 K66 R67T40-E86 HydrophobicContact CG2-CB 4.49Å; K66-E86 WeakPolarHBondContact CA-O 3.43Å; K66-E86 HydrophobicContact CB-CG 4.5Å; K66-E86 WeakPolarHBondContact CB-O 3.24Å; K66-E86 HydrophobicContact CD-CG 4.24Å; K66-E86 WeakPolarHBondContact CD-OE1 3.16Å; K66-E86 WeakPolarHBondContact CE-OE1 3.1Å; K66-E86 PolarHBondContact N-O 3.41Å; K66-E86 IonicContact NZ-OE1 3.12Å; K66-E86 PolarHBondContact NZ-OE1 2.91Å; R67-E86 HydrophobicContact CB-CB 4.41Å; R67-E86 PolarHBondContact N-O 3.04Å; R67-E86 VanDerWaalsContact N-O 3.15Å; R67-E86 PolarHBondContact O-N 3.04Å
87Y98.9Very high98.6Very high0 Ų034.3 Ų34.30%018%0.175CC..EExtended strand (participates in β ladder)trans-91.7160.1172.1-74.2-86.8000111.1N39 L41 F59 D64 V65 V85 T89 D92 A93 A96N39-Y87 PolarHBondContact ND2-O 3.48Å; N39-Y87 PolarHBondContact O-N 3.36Å; L41-Y87 HydrophobicContact CD1-CE2 4.14Å; F59-Y87 WeakPolarHBondContact CB-OH 3.43Å; F59-Y87 HydrophobicContact CD1-CE2 4.25Å; F59-Y87 VanDerWaalsContact CD1-OH 3.3Å; F59-Y87 WeakPolarHBondContact CD1-OH 3.24Å; F59-Y87 PolarHBondContact O-OH 2.82Å; D64-Y87 WeakPolarHBondContact O-CD1 3.14Å; V65-Y87 HydrophobicContact CG2-CD1 4.28Å; V65-Y87 HydrophobicContact CG2-CE1 3.81Å; V85-Y87 HydrophobicContact CG1-CD2 4.18Å; V85-Y87 HydrophobicContact CG1-CE2 3.75Å; Y87-T89 VanDerWaalsContact C-N 3.34Å; Y87-T89 WeakPolarHBondContact CB-O 3.29Å; Y87-D92 HydrophobicContact CD1-CB 3.49Å; Y87-D92 VanDerWaalsContact CD1-CB 3.49Å; Y87-D92 HydrophobicContact CE1-CB 4.08Å; Y87-D92 HydrophobicContact CG-CB 3.92Å; Y87-A93 HydrophobicContact CD2-CB 3.62Å; Y87-A93 HydrophobicContact CE2-CB 4.27Å; Y87-A93 HydrophobicContact CG-CB 4.23Å; Y87-A96 HydrophobicContact CE2-CB 3.92Å; Y87-A96 VanDerWaalsContact OH-CB 3.3Å; Y87-A96 WeakPolarHBondContact OH-CB 3.48Å
88Y98.6Very high98.6Very high148 Ų14832.6 Ų32.658%0.5817%0.165SC*.SBendtrans-66.1-39.1168.8-77-78.5000112D64 K66D64-Y88 HydrophobicContact CB-CD2 3.78Å; D64-Y88 HydrophobicContact CB-CE2 4.42Å; D64-Y88 WeakPolarHBondContact O-CD2 3.41Å; D64-Y88 PolarHBondContact O-N 3.32Å; D64-Y88 VanDerWaalsContact O-N 3.16Å; K66-Y88 VanDerWaalsContact CA-CE2 3.5Å; K66-Y88 HydrophobicContact CB-CD1 4.1Å; K66-Y88 HydrophobicContact CB-CD2 3.82Å; K66-Y88 HydrophobicContact CB-CE1 4.03Å; K66-Y88 HydrophobicContact CB-CE2 3.75Å; K66-Y88 HydrophobicContact CB-CG 4Å; K66-Y88 HydrophobicContact CD-CD1 4.03Å; K66-Y88 HydrophobicContact CD-CE1 4Å; K66-Y88 HydrophobicContact CG-CD1 4.13Å; K66-Y88 HydrophobicContact CG-CE1 3.76Å; K66-Y88 HydrophobicContact CG-CE2 4.27Å
89T98.6Very high98.6Very high59 Ų5935.5 Ų35.536%0.36217%0.171SC..SBendtrans-118.1154.3-177.783.60000112.6Y87 T91 D92Y87-T89 VanDerWaalsContact C-N 3.34Å; Y87-T89 WeakPolarHBondContact CB-O 3.29Å; T89-T91 VanDerWaalsContact C-N 3.32Å; T89-T91 PolarHBondContact OG1-N 2.84Å; T89-D92 PolarHBondContact OG1-N 3.47Å; T89-D92 PolarHBondContact OG1-OD1 2.99Å; T89-D92 PolarHBondContact OG1-OD2 2.66Å
90R98.3Very high98.6Very high51 Ų5134.5 Ų34.519%0.19216%0.162CC..Hα-helixtrans-63.8-39.4171.9172.266.8-178.1-158.70.4111.3L35 A38 D92 A93 E94 W114L35-R90 PolarHBondContact O-NH1 2.75Å; A38-R90 WeakPolarHBondContact O-CD 3.16Å; A38-R90 PolarHBondContact O-NH1 2.88Å; R90-D92 VanDerWaalsContact C-N 3.3Å; R90-D92 PolarHBondContact O-N 2.99Å; R90-A93 WeakPolarHBondContact O-CB 3.29Å; R90-A93 PolarHBondContact O-N 2.93Å; R90-A93 VanDerWaalsContact O-N 3.15Å; R90-E94 HydrophobicContact CG-CG 4.29Å; R90-E94 WeakPolarHBondContact CG-OE1 3.2Å; R90-E94 IonicContact CZ-OE1 3.79Å; R90-E94 IonicContact NE-OE1 3.25Å; R90-E94 PolarHBondContact NE-OE1 3.14Å; R90-E94 IonicContact NH2-OE1 3.92Å; R90-E94 WeakPolarHBondContact O-CG 3.26Å; R90-E94 PolarHBondContact O-N 3.02Å; R90-W114 VanDerWaalsContact NE-CH2 3.34Å; R90-W114 VanDerWaalsContact NH1-CD2 3.33Å
91T98.4Very high98.6Very high84 Ų8436.4 Ų36.452%0.51517%0.172SC..Hα-helixtrans-59-41.5-177.8-51.80000111.8T89 E94 N95T89-T91 VanDerWaalsContact C-N 3.32Å; T89-T91 PolarHBondContact OG1-N 2.84Å; T91-E94 WeakPolarHBondContact O-CB 3.32Å; T91-E94 PolarHBondContact O-N 3.24Å; T91-N95 PolarHBondContact O-N 2.78Å; T91-N95 PolarHBondContact O-ND2 2.82Å
92D98.8Very high98.6Very high30 Ų3038.3 Ų38.316%0.1619%0.192CC..Hα-helixtrans-66.4-40.1177.6-56.5-32000111.6S62 Y87 T89 R90 E94 N95 A96S62-D92 WeakPolarHBondContact O-CA 3.35Å; Y87-D92 HydrophobicContact CD1-CB 3.49Å; Y87-D92 VanDerWaalsContact CD1-CB 3.49Å; Y87-D92 HydrophobicContact CE1-CB 4.08Å; Y87-D92 HydrophobicContact CG-CB 3.92Å; T89-D92 PolarHBondContact OG1-N 3.47Å; T89-D92 PolarHBondContact OG1-OD1 2.99Å; T89-D92 PolarHBondContact OG1-OD2 2.66Å; R90-D92 VanDerWaalsContact C-N 3.3Å; R90-D92 PolarHBondContact O-N 2.99Å; D92-E94 VanDerWaalsContact C-N 3.33Å; D92-E94 PolarHBondContact O-N 2.96Å; D92-N95 WeakPolarHBondContact O-CB 3.04Å; D92-N95 PolarHBondContact O-N 2.84Å; D92-A96 PolarHBondContact O-N 2.81Å
93A98.8Very high98.5Very high0 Ų040 Ų400%020%0.203CC..Hα-helixtrans-64.6-3717400000112.1L41 Y87 R90 A96 M97 W114L41-A93 HydrophobicContact CD1-CB 4.48Å; L41-A93 HydrophobicContact CD2-CB 4.35Å; L41-A93 HydrophobicContact CG-CB 4.29Å; Y87-A93 HydrophobicContact CD2-CB 3.62Å; Y87-A93 HydrophobicContact CE2-CB 4.27Å; Y87-A93 HydrophobicContact CG-CB 4.23Å; R90-A93 WeakPolarHBondContact O-CB 3.29Å; R90-A93 PolarHBondContact O-N 2.93Å; R90-A93 VanDerWaalsContact O-N 3.15Å; A93-A96 PolarHBondContact O-N 2.68Å; A93-M97 WeakPolarHBondContact O-CG 3.49Å; A93-M97 PolarHBondContact O-N 2.81Å; A93-W114 HydrophobicContact CB-CH2 3.89Å; A93-W114 HydrophobicContact CB-CZ3 3.64Å
94E98.6Very high98.5Very high46 Ų4647.4 Ų47.422%0.21523%0.231CC..Hα-helixtrans-65.3-40.5174-73.6-179.3-173.800111.8V14 R90 T91 D92 A96 M97 R98 W114V14-E94 HydrophobicContact CB-CG 4.39Å; V14-E94 HydrophobicContact CG1-CB 3.85Å; V14-E94 HydrophobicContact CG1-CG 3.96Å; R90-E94 HydrophobicContact CG-CG 4.29Å; R90-E94 WeakPolarHBondContact CG-OE1 3.2Å; R90-E94 IonicContact CZ-OE1 3.79Å; R90-E94 IonicContact NE-OE1 3.25Å; R90-E94 PolarHBondContact NE-OE1 3.14Å; R90-E94 IonicContact NH2-OE1 3.92Å; R90-E94 WeakPolarHBondContact O-CG 3.26Å; R90-E94 PolarHBondContact O-N 3.02Å; T91-E94 WeakPolarHBondContact O-CB 3.32Å; T91-E94 PolarHBondContact O-N 3.24Å; D92-E94 VanDerWaalsContact C-N 3.33Å; D92-E94 PolarHBondContact O-N 2.96Å; E94-A96 VanDerWaalsContact C-N 3.3Å; E94-A96 PolarHBondContact O-N 2.64Å; E94-M97 WeakPolarHBondContact O-CB 3.4Å; E94-M97 PolarHBondContact O-N 3.46Å; E94-M97 VanDerWaalsContact O-N 3.16Å; E94-R98 WeakPolarHBondContact O-CG 3.48Å; E94-R98 PolarHBondContact O-N 3.34Å; E94-R98 IonicContact OE2-CZ 3.11Å; E94-R98 IonicContact OE2-NH1 3.87Å; E94-R98 IonicContact OE2-NH2 2.72Å; E94-R98 PolarHBondContact OE2-NH2 2.87Å; E94-R98 VanDerWaalsContact OE2-NH2 3.12Å; E94-W114 HydrophobicContact CB-CH2 4.39Å; E94-W114 HydrophobicContact CG-CH2 3.63Å; E94-W114 HydrophobicContact CG-CZ2 3.77Å
95N98.6Very high98.5Very high42 Ų4248 Ų4823%0.22524%0.235CC..Hα-helixtrans-60.8-40.7173.7-69.5-24000111.5T91 D92 M97 R98 F99T91-N95 PolarHBondContact O-N 2.78Å; T91-N95 PolarHBondContact O-ND2 2.82Å; D92-N95 WeakPolarHBondContact O-CB 3.04Å; D92-N95 PolarHBondContact O-N 2.84Å; N95-M97 VanDerWaalsContact C-N 3.35Å; N95-M97 PolarHBondContact O-N 2.79Å; N95-R98 PolarHBondContact O-N 2.62Å; N95-R98 PolarHBondContact OD1-NH1 2.84Å; N95-F99 HydrophobicContact CB-CD2 4.12Å; N95-F99 HydrophobicContact CB-CE2 4.3Å; N95-F99 WeakPolarHBondContact O-CB 3.49Å; N95-F99 WeakPolarHBondContact O-CD2 3.25Å; N95-F99 PolarHBondContact O-N 2.68Å
96A98.8Very high98.4Very high0 Ų051 Ų510%025%0.251CS..Hα-helixtrans-64.1-40.4174.300000112.1L41 F59 S62 Y87 D92 A93 E94 R98 V100 N101L41-A96 HydrophobicContact CD1-CB 3.74Å; F59-A96 HydrophobicContact CD1-CB 4.36Å; F59-A96 HydrophobicContact CE1-CB 4.5Å; S62-A96 WeakPolarHBondContact OG-CA 3.32Å; S62-A96 PolarHBondContact OG-N 3.37Å; Y87-A96 HydrophobicContact CE2-CB 3.92Å; Y87-A96 VanDerWaalsContact OH-CB 3.3Å; Y87-A96 WeakPolarHBondContact OH-CB 3.48Å; D92-A96 PolarHBondContact O-N 2.81Å; A93-A96 PolarHBondContact O-N 2.68Å; E94-A96 VanDerWaalsContact C-N 3.3Å; E94-A96 PolarHBondContact O-N 2.64Å; A96-R98 VanDerWaalsContact C-N 3.29Å; A96-R98 PolarHBondContact O-N 2.74Å; A96-V100 HydrophobicContact CB-CB 4.41Å; A96-V100 CarbonylContact O-C 3.52Å; A96-V100 WeakPolarHBondContact O-CA 3.38Å; A96-V100 WeakPolarHBondContact O-CB 3.42Å; A96-V100 PolarHBondContact O-N 3.44Å; A96-N101 PolarHBondContact O-N 3.3Å
97M98.6Very high98.3Very high4 Ų456.1 Ų56.12%0.0228%0.279CS..Hα-helixtrans-62.2-33.7173.8-73.2-68.6-64.500112.9Y13 V14 L41 A93 E94 N95 N101 T112 W114Y13-M97 WeakPolarHBondContact O-CE 3.45Å; V14-M97 HydrophobicContact CG1-CB 4.25Å; L41-M97 HydrophobicContact CD1-CG 4.14Å; L41-M97 HydrophobicContact CD1-SD 4.32Å; L41-M97 HydrophobicContact CD2-CG 3.72Å; L41-M97 HydrophobicContact CD2-SD 3.72Å; A93-M97 WeakPolarHBondContact O-CG 3.49Å; A93-M97 PolarHBondContact O-N 2.81Å; E94-M97 WeakPolarHBondContact O-CB 3.4Å; E94-M97 PolarHBondContact O-N 3.46Å; E94-M97 VanDerWaalsContact O-N 3.16Å; N95-M97 VanDerWaalsContact C-N 3.35Å; N95-M97 PolarHBondContact O-N 2.79Å; M97-N101 WeakPolarHBondContact O-CB 3.2Å; M97-T112 PolarHBondContact SD-OG1 3.27Å; M97-W114 HydrophobicContact CB-CZ2 4.35Å; M97-W114 HydrophobicContact CG-CH2 4Å; M97-W114 HydrophobicContact CG-CZ2 3.64Å
98R97.9Very high98.3Very high65 Ų6557.8 Ų57.825%0.24529%0.285CS..Hα-helixtrans-78-46.3177.9-69.7170.5-173.212011.7113.4D11 V14 E94 N95 A96D11-R98 IonicContact OD1-NE 3.93Å; D11-R98 IonicContact OD2-CZ 3.45Å; D11-R98 IonicContact OD2-NE 2.67Å; D11-R98 PolarHBondContact OD2-NE 3.44Å; D11-R98 IonicContact OD2-NH2 2.98Å; D11-R98 PolarHBondContact OD2-NH2 2.66Å; V14-R98 HydrophobicContact CG1-CG 4.04Å; E94-R98 WeakPolarHBondContact O-CG 3.48Å; E94-R98 PolarHBondContact O-N 3.34Å; E94-R98 IonicContact OE2-CZ 3.11Å; E94-R98 IonicContact OE2-NH1 3.87Å; E94-R98 IonicContact OE2-NH2 2.72Å; E94-R98 PolarHBondContact OE2-NH2 2.87Å; E94-R98 VanDerWaalsContact OE2-NH2 3.12Å; N95-R98 PolarHBondContact O-N 2.62Å; N95-R98 PolarHBondContact OD1-NH1 2.84Å; A96-R98 VanDerWaalsContact C-N 3.29Å; A96-R98 PolarHBondContact O-N 2.74Å
99F98.1Very high98.3Very high140 Ų14054.6 Ų54.661%0.61428%0.277SS*.Hα-helixtrans-114.5-22.1-162.4-52.9-58.2000114.2N95 T103N95-F99 HydrophobicContact CB-CD2 4.12Å; N95-F99 HydrophobicContact CB-CE2 4.3Å; N95-F99 WeakPolarHBondContact O-CB 3.49Å; N95-F99 WeakPolarHBondContact O-CD2 3.25Å; N95-F99 PolarHBondContact O-N 2.68Å; F99-T103 WeakPolarHBondContact O-CG2 3.12Å
100V98.4Very high98.3Very high6 Ų651.8 Ų51.84%0.03626%0.26CS..THydrogen-bonded Turntrans-101.4-34.8179.4175.40000111.1L58 F59 S62 A96 G102 T103 I110L58-V100 HydrophobicContact CD1-CG1 4.42Å; L58-V100 HydrophobicContact CD2-CG1 3.97Å; L58-V100 HydrophobicContact CG-CG1 3.92Å; F59-V100 HydrophobicContact CD2-CG1 4.39Å; F59-V100 HydrophobicContact CE1-CG1 4.23Å; F59-V100 HydrophobicContact CE2-CG1 4.01Å; F59-V100 HydrophobicContact CZ-CG1 3.9Å; S62-V100 WeakPolarHBondContact OG-CG2 3.28Å; A96-V100 HydrophobicContact CB-CB 4.41Å; A96-V100 CarbonylContact O-C 3.52Å; A96-V100 WeakPolarHBondContact O-CA 3.38Å; A96-V100 WeakPolarHBondContact O-CB 3.42Å; A96-V100 PolarHBondContact O-N 3.44Å; V100-G102 PolarHBondContact O-N 2.74Å; V100-T103 WeakPolarHBondContact O-CB 3.38Å; V100-T103 WeakPolarHBondContact O-CG2 3.45Å; V100-T103 PolarHBondContact O-N 3.21Å; V100-T103 PolarHBondContact O-OG1 2.77Å; V100-I110 HydrophobicContact CG1-CD1 3.87Å
101N98.4Very high98.3Very high43 Ų4355 Ų5523%0.2327%0.272CS..THydrogen-bonded Turntrans-55132.9174.1-167.417000111.6A96 M97 T103 R111 T112A96-N101 PolarHBondContact O-N 3.3Å; M97-N101 WeakPolarHBondContact O-CB 3.2Å; N101-T103 PolarHBondContact O-N 2.76Å; N101-R111 WeakPolarHBondContact OD1-CA 3.44Å; N101-T112 WeakPolarHBondContact CB-OG1 3.29Å; N101-T112 PolarHBondContact OD1-N 3.35Å; N101-T112 PolarHBondContact OD1-OG1 3.43Å
102G97.9Very high98.3Very high41 Ų4151 Ų5142%0.42325%0.248SC..THydrogen-bonded Turntrans75.22.2-179.400000114.8V100 I109 I110V100-G102 PolarHBondContact O-N 2.74Å; G102-I109 WeakPolarHBondContact O-CG2 3.5Å; G102-I110 WeakPolarHBondContact CA-O 3.23Å; G102-I110 PolarHBondContact N-O 2.96Å
103T98.6Very high98.3Very high48 Ų4849.9 Ų49.929%0.29424%0.242SC..  trans-86.5-179.417171.80000111.7F99 V100 N101 I109 I110F99-T103 WeakPolarHBondContact O-CG2 3.12Å; V100-T103 WeakPolarHBondContact O-CB 3.38Å; V100-T103 WeakPolarHBondContact O-CG2 3.45Å; V100-T103 PolarHBondContact O-N 3.21Å; V100-T103 PolarHBondContact O-OG1 2.77Å; N101-T103 PolarHBondContact O-N 2.76Å; T103-I109 CarbonylContact O-C 3.58Å; T103-I109 WeakPolarHBondContact O-CA 3.37Å; T103-I110 PolarHBondContact O-N 3.33Å
104R98.4Very high98.3Very high154 Ų15450.2 Ų50.258%0.58124%0.243SC*.EExtended strand (participates in β ladder)trans-97.9139-176.6-69.7179.4179.7-97.30.6112.4D107 R108 I109R104-D107 PolarHBondContact NH1-O 2.89Å; R104-R108 CarbonylContact C-O 3.55Å; R104-R108 VanDerWaalsContact CA-O 3.26Å; R104-R108 WeakPolarHBondContact CA-O 3.32Å; R104-I109 HydrophobicContact CG-CD1 3.58Å
105L98.5Very high98.3Very high18 Ų1848.2 Ų48.29%0.09423%0.234CC..EExtended strand (participates in β ladder)trans-137.5126162.4-174.355.9000108.1L46 T50 Q54 V55 L58 D107 R108 I110L46-L105 HydrophobicContact CD2-CD2 3.89Å; T50-L105 HydrophobicContact CG2-CD2 3.72Å; T50-L105 HydrophobicContact CG2-CG 4.03Å; Q54-L105 HydrophobicContact CB-CD1 4.26Å; V55-L105 HydrophobicContact CG2-CD2 4.08Å; L58-L105 HydrophobicContact CD2-CB 3.98Å; L58-L105 HydrophobicContact CD2-CD1 4.17Å; L58-L105 HydrophobicContact CD2-CD2 4.08Å; L58-L105 HydrophobicContact CD2-CG 4.31Å; L105-D107 VanDerWaalsContact C-N 3.29Å; L105-D107 PolarHBondContact O-N 2.66Å; L105-R108 PolarHBondContact N-O 2.75Å; L105-R108 WeakPolarHBondContact O-CB 3.24Å; L105-R108 PolarHBondContact O-N 2.87Å; L105-I110 HydrophobicContact CB-CG2 3.72Å
106D97.4Very high98.2Very high63 Ų6347.2 Ų47.234%0.33723%0.232SC..THydrogen-bonded Turntrans48.149-169.7-64.5-37.9000113T50 Q54 R108T50-D106 VanDerWaalsContact CA-OD2 3.22Å; T50-D106 WeakPolarHBondContact CA-OD2 3.45Å; T50-D106 VanDerWaalsContact CB-OD2 3.25Å; T50-D106 WeakPolarHBondContact CB-OD2 3.3Å; T50-D106 PolarHBondContact OG1-OD2 3.36Å; Q54-D106 PolarHBondContact NE2-OD1 3.3Å; D106-R108 WeakPolarHBondContact O-CG 3.15Å; D106-R108 PolarHBondContact O-N 2.98Å
107D96.3Very high98.1Very high137 Ų13748.3 Ų48.373%0.73324%0.243SC*.THydrogen-bonded Turntrans59.311.5-176.6-71.9-33.1000116.4R104 L105R104-D107 PolarHBondContact NH1-O 2.89Å; L105-D107 VanDerWaalsContact C-N 3.29Å; L105-D107 PolarHBondContact O-N 2.66Å
108R97.9Very high97.9Very high34 Ų3450 Ų5013%0.12825%0.25CC..EExtended strand (participates in β ladder)trans-107134.4177.3-58.8-178.368.485.4-0.3111.2N45 R104 L105 D106 I110 D142N45-R108 WeakPolarHBondContact O-CD 3.47Å; N45-R108 PolarHBondContact O-NE 3.49Å; N45-R108 PolarHBondContact OD1-NH2 2.92Å; R104-R108 CarbonylContact C-O 3.55Å; R104-R108 VanDerWaalsContact CA-O 3.26Å; R104-R108 WeakPolarHBondContact CA-O 3.32Å; L105-R108 PolarHBondContact N-O 2.75Å; L105-R108 WeakPolarHBondContact O-CB 3.24Å; L105-R108 PolarHBondContact O-N 2.87Å; D106-R108 WeakPolarHBondContact O-CG 3.15Å; D106-R108 PolarHBondContact O-N 2.98Å; R108-I110 PolarHBondContact O-N 2.92Å; R108-I110 VanDerWaalsContact O-N 3.13Å; R108-D142 IonicContact CZ-OD2 3.94Å; R108-D142 VanDerWaalsContact CZ-OD2 3.23Å; R108-D142 VanDerWaalsContact NH1-CG 3.27Å; R108-D142 IonicContact NH1-OD1 2.92Å; R108-D142 PolarHBondContact NH1-OD1 3.4Å; R108-D142 IonicContact NH1-OD2 3.96Å; R108-D142 PolarHBondContact NH1-OD2 3.3Å; R108-D142 IonicContact NH2-OD2 3.07Å; R108-D142 PolarHBondContact NH2-OD2 3.46Å
109I98.4Very high97.9Very high81 Ų8152.3 Ų52.342%0.41526%0.262SS..EExtended strand (participates in β ladder)trans-69109.1170.7-59.2-65000108.7N45 G102 T103 R104N45-I109 PolarHBondContact ND2-O 3.33Å; G102-I109 WeakPolarHBondContact O-CG2 3.5Å; T103-I109 CarbonylContact O-C 3.58Å; T103-I109 WeakPolarHBondContact O-CA 3.37Å; R104-I109 HydrophobicContact CG-CD1 3.58Å
110I98.6Very high97.8Very high0 Ų052.6 Ų52.60%027%0.265CS..  trans-82.1153.3179.764.8172.1000110.5V43 L46 L58 F59 V100 G102 T103 L105 R108V43-I110 HydrophobicContact CG1-CB 4.41Å; V43-I110 HydrophobicContact CG1-CD1 4.3Å; L46-I110 HydrophobicContact CD2-CG2 3.68Å; L58-I110 HydrophobicContact CD2-CD1 3.74Å; F59-I110 HydrophobicContact CE2-CD1 3.88Å; F59-I110 HydrophobicContact CZ-CD1 4Å; V100-I110 HydrophobicContact CG1-CD1 3.87Å; G102-I110 WeakPolarHBondContact CA-O 3.23Å; G102-I110 PolarHBondContact N-O 2.96Å; T103-I110 PolarHBondContact O-N 3.33Å; L105-I110 HydrophobicContact CB-CG2 3.72Å; R108-I110 PolarHBondContact O-N 2.92Å; R108-I110 VanDerWaalsContact O-N 3.13Å
111R98.4Very high97.7Very high118 Ų11854 Ų5445%0.44528%0.281SS..EExtended strand (participates in β ladder)trans-125.9126.4176.6179.5176.1173.4-84.7-8.6109.8G44 N101 D113G44-R111 PolarHBondContact N-O 3.36Å; G44-R111 PolarHBondContact O-N 2.98Å; G44-R111 VanDerWaalsContact O-N 3.1Å; N101-R111 WeakPolarHBondContact OD1-CA 3.44Å; R111-D113 IonicContact CZ-OD1 2.75Å; R111-D113 IonicContact CZ-OD2 2.73Å; R111-D113 IonicContact NH1-OD1 2.66Å; R111-D113 IonicContact NH1-OD2 3.7Å; R111-D113 PolarHBondContact NH1-OD2 3.02Å; R111-D113 IonicContact NH2-OD1 3.86Å; R111-D113 PolarHBondContact NH2-OD1 3.02Å; R111-D113 IonicContact NH2-OD2 3.03Å; R111-D113 PolarHBondContact NH2-OD2 3.45Å
112T98.7Very high97.7Very high1 Ų153.4 Ų53.41%0.00628%0.275CS..EExtended strand (participates in β ladder)trans-101.7149.5173.761.60000110.9Y42 V43 F59 M97 N101Y42-T112 CarbonylContact O-C 3.48Å; Y42-T112 VanDerWaalsContact O-CA 3.24Å; Y42-T112 WeakPolarHBondContact O-CA 3.42Å; V43-T112 HydrophobicContact CG1-CG2 4.45Å; V43-T112 HydrophobicContact CG2-CG2 4.28Å; F59-T112 HydrophobicContact CE1-CG2 3.95Å; F59-T112 HydrophobicContact CZ-CG2 3.85Å; M97-T112 PolarHBondContact SD-OG1 3.27Å; N101-T112 WeakPolarHBondContact CB-OG1 3.29Å; N101-T112 PolarHBondContact OD1-N 3.35Å; N101-T112 PolarHBondContact OD1-OG1 3.43Å
113D98.6Very high97.8Very high6 Ų652.2 Ų52.23%0.03226%0.259CS..EExtended strand (participates in β ladder)trans-141150171.8-96.2-33.7000109.1S17 L41 Y42 R111 D115S17-D113 WeakPolarHBondContact CB-OD1 3.45Å; S17-D113 VanDerWaalsContact OG-CG 3.27Å; S17-D113 PolarHBondContact OG-OD1 3.42Å; S17-D113 PolarHBondContact OG-OD2 3.44Å; L41-D113 CarbonylContact C-O 3.47Å; L41-D113 VanDerWaalsContact CA-O 3.29Å; L41-D113 WeakPolarHBondContact CA-O 3.46Å; Y42-D113 HydrophobicContact CD1-CB 4.38Å; Y42-D113 PolarHBondContact N-O 3.26Å; Y42-D113 PolarHBondContact O-N 2.87Å; R111-D113 IonicContact CZ-OD1 2.75Å; R111-D113 IonicContact CZ-OD2 2.73Å; R111-D113 IonicContact NH1-OD1 2.66Å; R111-D113 IonicContact NH1-OD2 3.7Å; R111-D113 PolarHBondContact NH1-OD2 3.02Å; R111-D113 IonicContact NH2-OD1 3.86Å; R111-D113 PolarHBondContact NH2-OD1 3.02Å; R111-D113 IonicContact NH2-OD2 3.03Å; R111-D113 PolarHBondContact NH2-OD2 3.45Å; D113-D115 PolarHBondContact O-N 3.05Å
114W98.8Very high97.8Very high7 Ų752.9 Ų52.93%0.02726%0.256CS..EExtended strand (participates in β ladder)trans-58.7138167.1-65.7112.7000111.3V14 L35 A38 L41 R90 A93 E94 M97V14-W114 HydrophobicContact CB-CZ2 4.24Å; V14-W114 PolarHBondContact O-NE1 3.25Å; L35-W114 HydrophobicContact CB-CB 4.36Å; L35-W114 VanDerWaalsContact CD2-C 3.48Å; L35-W114 HydrophobicContact CD2-CB 3.85Å; L35-W114 WeakPolarHBondContact CD2-O 3.37Å; A38-W114 HydrophobicContact CB-CE3 4.39Å; A38-W114 WeakPolarHBondContact O-CZ3 3.32Å; L41-W114 HydrophobicContact CD2-CD2 4.02Å; L41-W114 HydrophobicContact CD2-CE3 3.38Å; L41-W114 HydrophobicContact CD2-CH2 4.14Å; L41-W114 HydrophobicContact CD2-CZ3 3.46Å; L41-W114 VanDerWaalsContact CD2-CZ3 3.46Å; R90-W114 VanDerWaalsContact NE-CH2 3.34Å; R90-W114 VanDerWaalsContact NH1-CD2 3.33Å; A93-W114 HydrophobicContact CB-CH2 3.89Å; A93-W114 HydrophobicContact CB-CZ3 3.64Å; E94-W114 HydrophobicContact CB-CH2 4.39Å; E94-W114 HydrophobicContact CG-CH2 3.63Å; E94-W114 HydrophobicContact CG-CZ2 3.77Å; M97-W114 HydrophobicContact CB-CZ2 4.35Å; M97-W114 HydrophobicContact CG-CH2 4Å; M97-W114 HydrophobicContact CG-CZ2 3.64Å
115D98.6Very high97.7Very high4 Ų445.7 Ų45.72%0.02123%0.231CC..EExtended strand (participates in β ladder)trans-122.1136.1176.3-172.2-91.6000110.7A38 T40 F84 D113 G117 R122A38-D115 WeakPolarHBondContact CB-O 3.47Å; T40-D115 HydrophobicContact CG2-CB 4.07Å; T40-D115 PolarHBondContact O-N 2.71Å; F84-D115 HydrophobicContact CD1-CB 4.33Å; F84-D115 WeakPolarHBondContact CE1-OD2 3.22Å; D113-D115 PolarHBondContact O-N 3.05Å; D115-G117 PolarHBondContact O-N 2.87Å; D115-G117 PolarHBondContact OD1-N 3.28Å; D115-R122 IonicContact OD1-CZ 2.8Å; D115-R122 IonicContact OD1-NH1 3.85Å; D115-R122 PolarHBondContact OD1-NH1 3.47Å; D115-R122 IonicContact OD1-NH2 3.28Å; D115-R122 IonicContact OD2-CZ 3.23Å; D115-R122 VanDerWaalsContact OD2-CZ 3.26Å; D115-R122 IonicContact OD2-NH1 3.03Å; D115-R122 PolarHBondContact OD2-NH1 2.74Å; D115-R122 IonicContact OD2-NH2 2.96Å; D115-R122 PolarHBondContact OD2-NH2 3.5Å
116A97.9Very high97.7Very high22 Ų2249.3 Ų49.318%0.18224%0.243CC..SBendtrans-70.51.6-174.400000114F24 Q31 L34 L35F24-A116 HydrophobicContact CD2-CB 4.48Å; F24-A116 HydrophobicContact CE2-CB 4.27Å; Q31-A116 HydrophobicContact CG-CB 4.32Å; L34-A116 HydrophobicContact CB-CB 3.94Å; L34-A116 HydrophobicContact CD1-CB 4.27Å; L35-A116 HydrophobicContact CD2-CB 4.2Å; L35-A116 HydrophobicContact CG-CB 4.37Å
117G94.9Very high97.7Very high23 Ų2346.9 Ų46.924%0.23723%0.233CC..  trans119.4140179.300000111.5D115 R122D115-G117 PolarHBondContact O-N 2.87Å; D115-G117 PolarHBondContact OD1-N 3.28Å; G117-R122 PolarHBondContact O-NH1 3.25Å
118F95.9Very high97.7Very high38 Ų3849.1 Ų49.117%0.16724%0.236CC..  trans-64.8137.6176.8-177.9-98.7000111.1I69 F84 R122 Q123I69-F118 HydrophobicContact CB-CD2 4.32Å; I69-F118 HydrophobicContact CB-CE2 4.22Å; I69-F118 HydrophobicContact CD1-CB 4.27Å; I69-F118 HydrophobicContact CD1-CD2 4.16Å; I69-F118 HydrophobicContact CD1-CG 4.04Å; I69-F118 HydrophobicContact CG1-CD1 4.46Å; I69-F118 HydrophobicContact CG1-CD2 4.1Å; I69-F118 HydrophobicContact CG1-CE2 4.21Å; I69-F118 HydrophobicContact CG1-CG 4.24Å; I69-F118 HydrophobicContact CG1-CZ 4.44Å; I69-F118 HydrophobicContact CG2-CD2 4.24Å; I69-F118 HydrophobicContact CG2-CE2 3.64Å; I69-F118 HydrophobicContact CG2-CZ 3.95Å; F84-F118 AromaticContact CD2-CD2 3.88Å; F84-F118 HydrophobicContact CD2-CD2 3.88Å; F84-F118 HydrophobicContact CD2-CE2 4.24Å; F84-F118 HydrophobicContact CE2-CD2 4.15Å; F84-F118 HydrophobicContact CE2-CE2 4.32Å; F84-F118 HydrophobicContact CG-CD2 4.34Å; F118-R122 HydrophobicContact CD2-CB 4.48Å; F118-R122 HydrophobicContact CE2-CB 4.29Å; F118-Q123 HydrophobicContact CE2-CB 4.08Å; F118-Q123 HydrophobicContact CZ-CB 4.32Å
119K96.6Very high97.5Very high114 Ų11449.3 Ų49.350%0.49624%0.243SC..  trans-135.9146.5169.2-67.5-173179.2-177.30108.2G121 R122K119-G121 PolarHBondContact O-N 3.11Å; K119-R122 HydrophobicContact CB-CG 4.29Å; K119-R122 VanDerWaalsContact O-CB 3.24Å; K119-R122 WeakPolarHBondContact O-CB 3.46Å; K119-R122 VanDerWaalsContact O-CG 3.3Å; K119-R122 WeakPolarHBondContact O-CG 3.24Å; K119-R122 PolarHBondContact O-N 3.33Å
120E96.7Very high97.5Very high146 Ų14645.6 Ų45.668%0.68222%0.224SC*.THydrogen-bonded Turntrans-54.3137.7179-171.853.8-14300111.4R122 Q123E120-R122 VanDerWaalsContact C-N 3.34Å; E120-Q123 PolarHBondContact OE1-NE2 3.48Å
121G97.3Very high97.4Very high36 Ų3646 Ų4637%0.37123%0.228SC..THydrogen-bonded Turntrans90.6-18.4-173.100000114.4K119 Q123 Y124K119-G121 PolarHBondContact O-N 3.11Å; G121-Q123 VanDerWaalsContact C-N 3.26Å; G121-Q123 VanDerWaalsContact C-OE1 3.25Å; G121-Q123 VanDerWaalsContact CA-OE1 3.22Å; G121-Q123 PolarHBondContact O-N 2.8Å; G121-Y124 PolarHBondContact O-N 3.2Å
122R98.1Very high97.4Very high30 Ų3041.2 Ų41.211%0.11321%0.211CC..THydrogen-bonded Turntrans-73.8-16.3177.7-63.2-172.272.3-125.3-13.1113.4D21 F84 D115 G117 F118 K119 E120 Y124D21-R122 IonicContact OD2-CZ 2.79Å; D21-R122 IonicContact OD2-NE 2.78Å; D21-R122 PolarHBondContact OD2-NE 2.96Å; D21-R122 IonicContact OD2-NH2 3.86Å; D21-R122 PolarHBondContact OD2-NH2 3.31Å; F84-R122 HydrophobicContact CE2-CB 4.35Å; F84-R122 WeakPolarHBondContact CE2-O 3.33Å; F84-R122 HydrophobicContact CZ-CB 4.22Å; D115-R122 IonicContact OD1-CZ 2.8Å; D115-R122 IonicContact OD1-NH1 3.85Å; D115-R122 PolarHBondContact OD1-NH1 3.47Å; D115-R122 IonicContact OD1-NH2 3.28Å; D115-R122 IonicContact OD2-CZ 3.23Å; D115-R122 VanDerWaalsContact OD2-CZ 3.26Å; D115-R122 IonicContact OD2-NH1 3.03Å; D115-R122 PolarHBondContact OD2-NH1 2.74Å; D115-R122 IonicContact OD2-NH2 2.96Å; D115-R122 PolarHBondContact OD2-NH2 3.5Å; G117-R122 PolarHBondContact O-NH1 3.25Å; F118-R122 HydrophobicContact CD2-CB 4.48Å; F118-R122 HydrophobicContact CE2-CB 4.29Å; K119-R122 HydrophobicContact CB-CG 4.29Å; K119-R122 VanDerWaalsContact O-CB 3.24Å; K119-R122 WeakPolarHBondContact O-CB 3.46Å; K119-R122 VanDerWaalsContact O-CG 3.3Å; K119-R122 WeakPolarHBondContact O-CG 3.24Å; K119-R122 PolarHBondContact O-N 3.33Å; E120-R122 VanDerWaalsContact C-N 3.34Å; R122-Y124 PolarHBondContact O-N 2.95Å
123Q98.4Very high97.3Very high17 Ų1744.8 Ų44.88%0.07923%0.233CC..THydrogen-bonded Turntrans-67.4-16.5172.673.8-84.130.500112.7I69 G71 L72 F82 F118 E120 G121I69-Q123 HydrophobicContact CG2-CB 3.74Å; G71-Q123 CarbonylContact C-O 3.32Å; G71-Q123 VanDerWaalsContact CA-O 3.29Å; G71-Q123 WeakPolarHBondContact CA-O 3.5Å; L72-Q123 PolarHBondContact N-O 3.13Å; F82-Q123 WeakPolarHBondContact CZ-O 3.32Å; F118-Q123 HydrophobicContact CE2-CB 4.08Å; F118-Q123 HydrophobicContact CZ-CB 4.32Å; E120-Q123 PolarHBondContact OE1-NE2 3.48Å; G121-Q123 VanDerWaalsContact C-N 3.26Å; G121-Q123 VanDerWaalsContact C-OE1 3.25Å; G121-Q123 VanDerWaalsContact CA-OE1 3.22Å; G121-Q123 PolarHBondContact O-N 2.8Å
124Y98.6Very high97.1Very high61 Ų6149.4 Ų49.424%0.23925%0.25CC..BIsolated β-bridgetrans-90.5136.4-178.2-60-59.5000112.9L72 K74 K77 G121 R122L72-Y124 HydrophobicContact CB-CD1 4.13Å; L72-Y124 HydrophobicContact CB-CE1 4.29Å; L72-Y124 HydrophobicContact CD1-CE1 4.42Å; L72-Y124 CarbonylContact O-C 3.52Å; L72-Y124 WeakPolarHBondContact O-CA 3.26Å; K74-Y124 HydrophobicContact CB-CG 4.46Å; K74-Y124 HydrophobicContact CG-CG 4.29Å; K77-Y124 HydrophobicContact CD-CD1 4.47Å; K77-Y124 HydrophobicContact CD-CE1 3.73Å; K77-Y124 VanDerWaalsContact NZ-CZ 3.3Å; K77-Y124 PolarHBondContact NZ-OH 3.13Å; G121-Y124 PolarHBondContact O-N 3.2Å; R122-Y124 PolarHBondContact O-N 2.95Å
125G97.9Very high97Very high4 Ų449.6 Ų49.64%0.04125%0.251CS..  trans-53.4142.7166.700000111.9L72 G130 G131L72-G125 PolarHBondContact O-N 2.91Å; G125-G130 CarbonylContact C-O 3.46Å; G125-G130 WeakPolarHBondContact CA-O 3.36Å; G125-G131 CarbonylContact C-O 3.23Å; G125-G131 VanDerWaalsContact C-O 3.23Å; G125-G131 VanDerWaalsContact CA-O 3.24Å; G125-G131 WeakPolarHBondContact CA-O 3.21Å
126R98.1Very high96.8Very high94 Ų9449.8 Ų49.836%0.35525%0.252SS..  trans-106.86.5-175.8-59.6-179.6-176.5172.2-5113.4D21 H23 G131 V133D21-R126 IonicContact OD1-CZ 3.21Å; D21-R126 VanDerWaalsContact OD1-CZ 3.28Å; D21-R126 IonicContact OD1-NH1 3.26Å; D21-R126 PolarHBondContact OD1-NH1 3.39Å; D21-R126 IonicContact OD1-NH2 2.66Å; D21-R126 PolarHBondContact OD1-NH2 2.84Å; D21-R126 IonicContact OD2-CZ 2.87Å; D21-R126 IonicContact OD2-NH1 2.87Å; D21-R126 IonicContact OD2-NH2 3.36Å; D21-R126 PolarHBondContact OD2-NH2 2.92Å; H23-R126 PolarHBondContact ND1-NH1 3.41Å; R126-G131 PolarHBondContact N-O 2.86Å; R126-V133 HydrophobicContact CB-CG2 4.03Å; R126-V133 WeakPolarHBondContact O-CG2 3.3Å
127G96.8Very high96.6Very high11 Ų1155.5 Ų55.511%0.11327%0.27CS..SBendtrans-66.3153.3170.900000111S129 G130 G131 E136G127-S129 PolarHBondContact O-N 3.03Å; G127-G130 PolarHBondContact O-N 3.28Å; G127-G131 WeakPolarHBondContact CA-O 3.45Å; G127-G131 PolarHBondContact N-O 3.18Å; G127-E136 VanDerWaalsContact C-OE1 3.23Å; G127-E136 WeakPolarHBondContact CA-OE1 3.19Å
128K96Very high96.6Very high184 Ų18455.7 Ų55.780%0.826%0.263SS*.THydrogen-bonded Turntrans-60.5-31.1-178.2-68.4-178178.1177.20112.5E136K128-E136 PolarHBondContact N-OE1 3.23Å
129S95.2Very high96.6Very high39 Ų3961.5 Ų61.527%0.27329%0.291SS..THydrogen-bonded Turntrans-85.2-5.6178.668.80000114.3G127 E136G127-S129 PolarHBondContact O-N 3.03Å; S129-E136 VanDerWaalsContact CB-OE1 3.25Å; S129-E136 WeakPolarHBondContact CB-OE1 3.41Å; S129-E136 PolarHBondContact N-OE1 3.32Å; S129-E136 PolarHBondContact OG-OE1 3.45Å
130G96.6Very high96.5Very high3 Ų360.8 Ų60.83%0.03129%0.293CS..SBendtrans109.7-29.3-17800000114.4D73 K74 G125 G127D73-G130 WeakPolarHBondContact CA-O 3.39Å; K74-G130 PolarHBondContact N-O 2.65Å; G125-G130 CarbonylContact C-O 3.46Å; G125-G130 WeakPolarHBondContact CA-O 3.36Å; G127-G130 PolarHBondContact O-N 3.28Å
131G97.4Very high96.5Very high8 Ų860.2 Ų60.28%0.08229%0.285CS..SBendtrans-75.6-162.5179.200000114.2D73 G125 R126 G127D73-G131 PolarHBondContact OD2-N 3.12Å; G125-G131 CarbonylContact C-O 3.23Å; G125-G131 VanDerWaalsContact C-O 3.23Å; G125-G131 VanDerWaalsContact CA-O 3.24Å; G125-G131 WeakPolarHBondContact CA-O 3.21Å; R126-G131 PolarHBondContact N-O 2.86Å; G127-G131 WeakPolarHBondContact CA-O 3.45Å; G127-G131 PolarHBondContact N-O 3.18Å
132Q97.9Very high96.4Very high18 Ų1859.5 Ų59.58%0.08427%0.273CS..  trans-73.4145.9174.7-57.3-164.1-82.700111.3Y42 C80 G81 F82 R134 D135Y42-Q132 PolarHBondContact OH-NE2 3.3Å; C80-Q132 VanDerWaalsContact O-CG 3.32Å; C80-Q132 WeakPolarHBondContact O-CG 3.39Å; C80-Q132 PolarHBondContact O-OE1 3.09Å; G81-Q132 PolarHBondContact O-OE1 2.98Å; F82-Q132 VanDerWaalsContact CD1-CD 3.5Å; F82-Q132 HydrophobicContact CD1-CG 3.72Å; F82-Q132 HydrophobicContact CE1-CG 4.13Å; Q132-R134 HydrophobicContact CB-CG 4.2Å; Q132-R134 PolarHBondContact O-N 3.34Å; Q132-R134 VanDerWaalsContact O-N 3.16Å; Q132-D135 PolarHBondContact O-N 3.01Å
133V96.7Very high96.4Very high76 Ų7661.8 Ų61.846%0.46129%0.291SS..Hα-helixtrans-55.3-36.1177.9178.10000112R126 D135 E136 Y137R126-V133 HydrophobicContact CB-CG2 4.03Å; R126-V133 WeakPolarHBondContact O-CG2 3.3Å; V133-D135 VanDerWaalsContact C-N 3.3Å; V133-D135 PolarHBondContact O-N 3.17Å; V133-E136 WeakPolarHBondContact O-CB 3.29Å; V133-E136 PolarHBondContact O-N 2.95Å; V133-Y137 HydrophobicContact CG1-CE2 4.21Å; V133-Y137 WeakPolarHBondContact O-CD2 3.38Å
134R94.9Very high96.3Very high102 Ų10262 Ų6239%0.38530%0.296SS..Hα-helixtrans-63.6-34.7178.482.9-172.7-162.7154.920.4112.9N45 Q132 E136 Y137 R138N45-R134 PolarHBondContact OD1-NH2 2.65Å; Q132-R134 HydrophobicContact CB-CG 4.2Å; Q132-R134 PolarHBondContact O-N 3.34Å; Q132-R134 VanDerWaalsContact O-N 3.16Å; R134-E136 PolarHBondContact O-N 2.82Å; R134-Y137 PolarHBondContact O-N 3.31Å; R134-R138 PolarHBondContact O-N 3.14Å
135D96.4Very high96.2Very high11 Ų1159.3 Ų59.36%0.05929%0.285CS..Hα-helixtrans-78.6-10.3-176.9-64.4-43.4000111.4Q132 V133 R138 R145 G149 K150Q132-D135 PolarHBondContact O-N 3.01Å; V133-D135 VanDerWaalsContact C-N 3.3Å; V133-D135 PolarHBondContact O-N 3.17Å; D135-R138 IonicContact OD1-CZ 3.61Å; D135-R138 IonicContact OD1-NH1 2.74Å; D135-R138 PolarHBondContact OD1-NH1 3.44Å; D135-R145 IonicContact OD1-NH1 2.62Å; D135-R145 IonicContact OD2-NH1 3.93Å; D135-R145 PolarHBondContact OD2-NH1 2.79Å; D135-G149 WeakPolarHBondContact O-CA 3.42Å; D135-K150 PolarHBondContact O-N 3.47Å
136E94.9Very high96Very high8 Ų861.6 Ų61.64%0.03731%0.309CS..Hα-helixtrans-69.2-44.5171.7-62.1-68.2168.900111.5G127 K128 S129 V133 R134 K150 V151G127-E136 VanDerWaalsContact C-OE1 3.23Å; G127-E136 WeakPolarHBondContact CA-OE1 3.19Å; K128-E136 PolarHBondContact N-OE1 3.23Å; S129-E136 VanDerWaalsContact CB-OE1 3.25Å; S129-E136 WeakPolarHBondContact CB-OE1 3.41Å; S129-E136 PolarHBondContact N-OE1 3.32Å; S129-E136 PolarHBondContact OG-OE1 3.45Å; V133-E136 WeakPolarHBondContact O-CB 3.29Å; V133-E136 PolarHBondContact O-N 2.95Å; R134-E136 PolarHBondContact O-N 2.82Å; E136-K150 PolarHBondContact O-N 3.24Å; E136-K150 VanDerWaalsContact OE2-CB 3.3Å; E136-K150 WeakPolarHBondContact OE2-CB 3.35Å; E136-V151 WeakPolarHBondContact O-CB 3.48Å; E136-V151 WeakPolarHBondContact O-CG2 3.45Å; E136-V151 PolarHBondContact O-N 2.87Å
137Y94.3Very high95.9Very high143 Ų14357.3 Ų57.356%0.56129%0.294SS*.Hα-helixtrans-104.52.7-168.9-55.6-75.2000113.7V133 R134 Q139 V151V133-Y137 HydrophobicContact CG1-CE2 4.21Å; V133-Y137 WeakPolarHBondContact O-CD2 3.38Å; R134-Y137 PolarHBondContact O-N 3.31Å; Y137-Q139 PolarHBondContact O-N 3.39Å; Y137-V151 HydrophobicContact CD1-CG2 4.05Å; Y137-V151 HydrophobicContact CE1-CG2 4.19Å
138R95Very high95.8Very high26 Ų2662.7 Ų62.710%0.09831%0.312CS..  trans-60.8129.8178.1-171.5175.463.6-129.3-6.5110.7R134 D135 D140 R145 G147 G149R134-R138 PolarHBondContact O-N 3.14Å; D135-R138 IonicContact OD1-CZ 3.61Å; D135-R138 IonicContact OD1-NH1 2.74Å; D135-R138 PolarHBondContact OD1-NH1 3.44Å; R138-D140 WeakPolarHBondContact CD-OD1 3.16Å; R138-D140 WeakPolarHBondContact CD-OD2 3.25Å; R138-D140 WeakPolarHBondContact CG-OD1 3.2Å; R138-D140 PolarHBondContact NE-O 3.16Å; R138-R145 VanDerWaalsContact CZ-CB 3.47Å; R138-R145 PolarHBondContact NH2-O 2.76Å; R138-G147 PolarHBondContact NH2-O 3.2Å; R138-G149 WeakPolarHBondContact O-CA 2.91Å; R138-G149 PolarHBondContact O-N 2.87Å; R138-G149 VanDerWaalsContact O-N 3.16Å
139Q94.9Very high95.6Very high160 Ų16053.9 Ų53.975%0.74827%0.274SS*.  trans-94.2-32.3178.4-64.8-176.52.300112.6Y137 Y148 V152Y137-Q139 PolarHBondContact O-N 3.39Å; Q139-Y148 WeakPolarHBondContact O-CD1 3.33Å; Q139-V152 HydrophobicContact CG-CG2 4.46Å
140D95Very high95.4Very high99 Ų9955.4 Ų55.453%0.52928%0.275SS..SBendtrans-74.6149.3177.856.1-61.8000112.6R138R138-D140 WeakPolarHBondContact CD-OD1 3.16Å; R138-D140 WeakPolarHBondContact CD-OD2 3.25Å; R138-D140 WeakPolarHBondContact CG-OD1 3.2Å; R138-D140 PolarHBondContact NE-O 3.16Å
141Y95.3Very high95Very high134 Ų13459.1 Ų59.153%0.52530%0.297SS..  trans-81.1121.1172-176.2-95.5000109.6P143 Y148Y141-P143 HydrophobicContact CE1-CB 3.95Å; Y141-P143 HydrophobicContact CE1-CG 4.25Å; Y141-Y148 HydrophobicContact CD2-CD1 4.46Å; Y141-Y148 AromaticContact CD2-CD2 3.58Å; Y141-Y148 HydrophobicContact CD2-CD2 3.58Å; Y141-Y148 HydrophobicContact CD2-CE1 4.44Å; Y141-Y148 AromaticContact CD2-CE2 3.52Å; Y141-Y148 HydrophobicContact CD2-CE2 3.52Å; Y141-Y148 HydrophobicContact CD2-CG 4.05Å; Y141-Y148 AromaticContact CD2-CZ 3.98Å; Y141-Y148 HydrophobicContact CE2-CD2 4.32Å; Y141-Y148 HydrophobicContact CE2-CE2 4.33Å; Y141-Y148 HydrophobicContact CG-CE2 4.26Å
142D96.7Very high94.5Very high21 Ų2162.2 Ų62.211%0.11231%0.314CS..BIsolated β-bridgetrans-128.7104.7176.1-178-14.5000109.2R108 A144 R145 G146 G147R108-D142 IonicContact CZ-OD2 3.94Å; R108-D142 VanDerWaalsContact CZ-OD2 3.23Å; R108-D142 VanDerWaalsContact NH1-CG 3.27Å; R108-D142 IonicContact NH1-OD1 2.92Å; R108-D142 PolarHBondContact NH1-OD1 3.4Å; R108-D142 IonicContact NH1-OD2 3.96Å; R108-D142 PolarHBondContact NH1-OD2 3.3Å; R108-D142 IonicContact NH2-OD2 3.07Å; R108-D142 PolarHBondContact NH2-OD2 3.46Å; D142-A144 VanDerWaalsContact C-N 3.29Å; D142-A144 PolarHBondContact O-N 3.48Å; D142-A144 PolarHBondContact OD1-N 3.26Å; D142-A144 VanDerWaalsContact OD1-N 3.14Å; D142-R145 HydrophobicContact CB-CB 3.92Å; D142-R145 HydrophobicContact CB-CG 4.26Å; D142-R145 CarbonylContact O-C 3.55Å; D142-R145 WeakPolarHBondContact O-CA 3.5Å; D142-R145 PolarHBondContact O-N 2.57Å; D142-R145 PolarHBondContact OD1-N 3.18Å; D142-R145 WeakPolarHBondContact OD2-CG 3.47Å; D142-G146 PolarHBondContact O-N 2.92Å; D142-G147 PolarHBondContact N-O 3.33Å; D142-G147 WeakPolarHBondContact O-CA 3.37Å; D142-G147 PolarHBondContact O-N 3.06Å
143P96.5Very high93.5Very high78 Ų7864.5 Ų64.551%0.50633%0.332SS..G310 helixtrans-64.7-33.7-175.724.8-32.7000112.3Y141 R145 G146Y141-P143 HydrophobicContact CE1-CB 3.95Å; Y141-P143 HydrophobicContact CE1-CG 4.25Å; P143-R145 PolarHBondContact O-N 2.99Å; P143-R145 VanDerWaalsContact O-N 3.11Å; P143-G146 PolarHBondContact O-N 3.4Å
144A96.5Very high92.4Very high21 Ų2168.9 Ų68.917%0.17434%0.341CS..G310 helixtrans-70.7-3.6174.800000112.7F48 D142F48-A144 WeakPolarHBondContact CB-O 3.35Å; F48-A144 PolarHBondContact N-O 3.16Å; D142-A144 VanDerWaalsContact C-N 3.29Å; D142-A144 PolarHBondContact O-N 3.48Å; D142-A144 PolarHBondContact OD1-N 3.26Å; D142-A144 VanDerWaalsContact OD1-N 3.14Å
145R96.7Very high90.6Very high5 Ų573.5 Ų73.52%0.01938%0.384CS..G310 helixtrans-127.626.8177.8-65.9-68.2-167.7147.2-16.8112.8L46 F48 C80 G81 D135 R138 D142 P143 G147L46-R145 PolarHBondContact O-NE 2.97Å; L46-R145 PolarHBondContact O-NH2 2.78Å; F48-R145 HydrophobicContact CE1-CB 4.4Å; F48-R145 HydrophobicContact CE1-CG 4.48Å; F48-R145 HydrophobicContact CE2-CB 4.49Å; F48-R145 VanDerWaalsContact CE2-O 3.23Å; F48-R145 WeakPolarHBondContact CE2-O 3.42Å; F48-R145 HydrophobicContact CZ-CB 4.25Å; C80-R145 PolarHBondContact O-NH1 3.21Å; G81-R145 PolarHBondContact O-NH1 2.85Å; G81-R145 PolarHBondContact O-NH2 3.19Å; D135-R145 IonicContact OD1-NH1 2.62Å; D135-R145 IonicContact OD2-NH1 3.93Å; D135-R145 PolarHBondContact OD2-NH1 2.79Å; R138-R145 VanDerWaalsContact CZ-CB 3.47Å; R138-R145 PolarHBondContact NH2-O 2.76Å; D142-R145 HydrophobicContact CB-CB 3.92Å; D142-R145 HydrophobicContact CB-CG 4.26Å; D142-R145 CarbonylContact O-C 3.55Å; D142-R145 WeakPolarHBondContact O-CA 3.5Å; D142-R145 PolarHBondContact O-N 2.57Å; D142-R145 PolarHBondContact OD1-N 3.18Å; D142-R145 WeakPolarHBondContact OD2-CG 3.47Å; P143-R145 PolarHBondContact O-N 2.99Å; P143-R145 VanDerWaalsContact O-N 3.11Å; R145-G147 PolarHBondContact O-N 3.25Å
146G94.3Very high90.3Very high52 Ų5276.6 Ų76.654%0.53640%0.4SS..THydrogen-bonded Turntrans76.215.3174.700000115.6D142 P143D142-G146 PolarHBondContact O-N 2.92Å; P143-G146 PolarHBondContact O-N 3.4Å
147G95.4Very high90Very high4 Ų480.2 Ų80.24%0.04142%0.419CS..BIsolated β-bridgetrans100.9-134.8174.500000114R138 D142 R145R138-G147 PolarHBondContact NH2-O 3.2Å; D142-G147 PolarHBondContact N-O 3.33Å; D142-G147 WeakPolarHBondContact O-CA 3.37Å; D142-G147 PolarHBondContact O-N 3.06Å; R145-G147 PolarHBondContact O-N 3.25Å
148Y95.2Very high89.8Confident124 Ų12476.7 Ų76.749%0.48641%0.411SS..SBendtrans-70.4157.2175.4-69.5-75.2000112.1Q139 Y141 V152Q139-Y148 WeakPolarHBondContact O-CD1 3.33Å; Y141-Y148 HydrophobicContact CD2-CD1 4.46Å; Y141-Y148 AromaticContact CD2-CD2 3.58Å; Y141-Y148 HydrophobicContact CD2-CD2 3.58Å; Y141-Y148 HydrophobicContact CD2-CE1 4.44Å; Y141-Y148 AromaticContact CD2-CE2 3.52Å; Y141-Y148 HydrophobicContact CD2-CE2 3.52Å; Y141-Y148 HydrophobicContact CD2-CG 4.05Å; Y141-Y148 AromaticContact CD2-CZ 3.98Å; Y141-Y148 HydrophobicContact CE2-CD2 4.32Å; Y141-Y148 HydrophobicContact CE2-CE2 4.33Å; Y141-Y148 HydrophobicContact CG-CE2 4.26Å; Y148-V152 HydrophobicContact CD1-CG1 4.17Å; Y148-V152 HydrophobicContact CG-CG1 4.38Å
149G92.3Very high89.5Confident0 Ų079.7 Ų79.70%043%0.429CS..  trans-64.5156.6171.300000112.5D135 R138 V151 V152 S153D135-G149 WeakPolarHBondContact O-CA 3.42Å; R138-G149 WeakPolarHBondContact O-CA 2.91Å; R138-G149 PolarHBondContact O-N 2.87Å; R138-G149 VanDerWaalsContact O-N 3.16Å; G149-V151 VanDerWaalsContact C-N 3.34Å; G149-V151 PolarHBondContact O-N 3.36Å; G149-V152 PolarHBondContact O-N 3.1Å; G149-V152 VanDerWaalsContact O-N 3.1Å; G149-S153 PolarHBondContact O-N 2.94Å; G149-S153 PolarHBondContact O-OG 3.47Å
150K90.5Very high89.2Confident71 Ų7174.7 Ų74.731%0.30941%0.41SS..THydrogen-bonded Turntrans-65.1-31.9-168.6-60.6-58.7-178.7-159.40115D135 E136 S153 R154D135-K150 PolarHBondContact O-N 3.47Å; E136-K150 PolarHBondContact O-N 3.24Å; E136-K150 VanDerWaalsContact OE2-CB 3.3Å; E136-K150 WeakPolarHBondContact OE2-CB 3.35Å; K150-S153 WeakPolarHBondContact CA-OG 3.3Å; K150-S153 PolarHBondContact O-OG 3.17Å; K150-R154 WeakPolarHBondContact O-CG 3.36Å; K150-R154 PolarHBondContact O-N 3.44Å
151V88.1Confident88.8Confident81 Ų8173.1 Ų73.149%0.49140%0.402SS..THydrogen-bonded Turntrans-69.3-38.5175.91740000110.5E136 Y137 G149E136-V151 WeakPolarHBondContact O-CB 3.48Å; E136-V151 WeakPolarHBondContact O-CG2 3.45Å; E136-V151 PolarHBondContact O-N 2.87Å; Y137-V151 HydrophobicContact CD1-CG2 4.05Å; Y137-V151 HydrophobicContact CE1-CG2 4.19Å; G149-V151 VanDerWaalsContact C-N 3.34Å; G149-V151 PolarHBondContact O-N 3.36Å
152V86.3Confident88.3Confident73 Ų7368.7 Ų68.744%0.44239%0.393SS..THydrogen-bonded Turntrans-76.7-32.7179.5179.70000111.9Q139 Y148 G149 R154Q139-V152 HydrophobicContact CG-CG2 4.46Å; Y148-V152 HydrophobicContact CD1-CG1 4.17Å; Y148-V152 HydrophobicContact CG-CG1 4.38Å; G149-V152 PolarHBondContact O-N 3.1Å; G149-V152 VanDerWaalsContact O-N 3.1Å; V152-R154 PolarHBondContact O-N 3.3Å
153S78.1Confident87.7Confident66 Ų6672.4 Ų72.446%0.46241%0.414SS..THydrogen-bonded Turntrans-77.4-4.5178.4730000114.1G149 K150G149-S153 PolarHBondContact O-N 2.94Å; G149-S153 PolarHBondContact O-OG 3.47Å; K150-S153 WeakPolarHBondContact CA-OG 3.3Å; K150-S153 PolarHBondContact O-OG 3.17Å
154R73.7Confident86.9Confident168 Ų16871.9 Ų71.963%0.63441%0.407SS*.  trans-79.5127.1174.4-79.8171.6-170.8-151.80.1108K150 V152K150-R154 WeakPolarHBondContact O-CG 3.36Å; K150-R154 PolarHBondContact O-N 3.44Å; V152-R154 PolarHBondContact O-N 3.3Å
155P56.3Low86.1Confident198 Ų19876.5 Ų76.5100%1.28643%0.428SS*.  trans-61.50173.227.5-33.3000111.7

Retrieved 155 of 155 residues in 109.4 ms (Link to these results)