A0A096MUP8_PAPAN Loading...

Protein S100-A13

Plays a role in the export of proteins that lack a signal peptide and are secreted by an alternative pathway. Binds two calcium ions per subunit. Binds one copper ion. Binding of one copper ion does not interfere with calcium binding. Required for the copper-dependent stress-induced export of IL1A and FGF1. The calcium-free protein binds to lipid vesicles containing phosphatidylserine, but not to vesicles containing phosphatidylcholine.

AlphaFold DB (A0A2K5XBW6), UniProt , Accession A0A096MUP8, Species PAPAN (Papio anubis, Olive baboon), Gene S100A13, Length 98 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
1M39.5Very low72.5Confident248 Ų248124.8 Ų124.8100%1.22269%0.694SS**  0103.90-70.2165174.800105.6A3M1-A3 PolarHBondContact O-N 2.74Å
2A46.7Very low73.8Confident101 Ų101119.8 Ų119.884%0.83567%0.674SS**  trans-77.9110.3173.700000105.8E4A2-E4 PolarHBondContact O-N 3.07Å
3A56.7Low74.8Confident93 Ų93116.3 Ų116.377%0.76965%0.651SS**  trans-60.6120.3168.600000106.6M1M1-A3 PolarHBondContact O-N 2.74Å
4E65.4Low75.7Confident169 Ų169115.4 Ų115.479%0.7964%0.64SS**  trans-54.9146.5169.4-68.5175.3102.700108.6A2 L6A2-E4 PolarHBondContact O-N 3.07Å; E4-L6 PolarHBondContact O-N 3.21Å
5P74.9Confident76.6Confident132 Ų132113.3 Ų113.386%0.85763%0.631SS**  trans-59.3115.2-179.524.6-32.2000108.5
6L79.2Confident77.3Confident59 Ų59108.3 Ų108.331%0.30960%0.604SS.*  trans-59.6144.3177.1-66.3167.6000108.9E4 E10 E11 E14E4-L6 PolarHBondContact O-N 3.21Å; L6-E10 HydrophobicContact CB-CB 3.84Å; L6-E10 HydrophobicContact CD2-CB 3.92Å; L6-E10 HydrophobicContact CG-CB 4.39Å; L6-E11 HydrophobicContact CB-CG 3.65Å; L6-E11 HydrophobicContact CD1-CG 4.5Å; L6-E14 HydrophobicContact CD1-CB 4.31Å; L6-E14 WeakPolarHBondContact CD1-OE2 3.39Å
7T88.2Confident77.9Confident81 Ų81104.2 Ų104.250%0.49758%0.583SS.*  trans-68.9159.3170.760.60000110.6L9 E10 E11T7-L9 PolarHBondContact O-N 2.82Å; T7-E10 WeakPolarHBondContact CB-OE2 3.17Å; T7-E10 WeakPolarHBondContact CG2-OE2 3.38Å; T7-E10 PolarHBondContact N-OE2 3.26Å; T7-E10 CarbonylContact O-C 3.57Å; T7-E10 WeakPolarHBondContact O-CA 3.38Å; T7-E10 WeakPolarHBondContact O-CB 3.43Å; T7-E10 PolarHBondContact O-N 3.02Å; T7-E10 VanDerWaalsContact OG1-CG 3.32Å; T7-E10 WeakPolarHBondContact OG1-CG 3.34Å; T7-E10 PolarHBondContact OG1-OE2 3.04Å; T7-E11 PolarHBondContact O-N 2.83Å
8E87.2Confident78.5Confident167 Ų167102.4 Ų102.478%0.7858%0.575SS**Hα-helixtrans-52.2-34.1-177.6-171.4-17996.400113.1S12E8-S12 WeakPolarHBondContact O-CB 3.26Å; E8-S12 PolarHBondContact O-N 3.35Å; E8-S12 VanDerWaalsContact O-N 3.12Å; E8-S12 PolarHBondContact O-OG 3.11Å
9L86.4Confident79Confident124 Ų12498.3 Ų98.365%0.64955%0.552SS**Hα-helixtrans-72.6-42.2175.2-178.860.7000112.2T7 S12 I13T7-L9 PolarHBondContact O-N 2.82Å; L9-S12 WeakPolarHBondContact O-CB 3.38Å; L9-S12 PolarHBondContact O-N 2.78Å; L9-I13 HydrophobicContact CD1-CD1 4.38Å; L9-I13 HydrophobicContact CG-CD1 4.1Å; L9-I13 VanDerWaalsContact O-CG1 3.3Å; L9-I13 WeakPolarHBondContact O-CG1 3.2Å; L9-I13 PolarHBondContact O-N 3.34Å
10E85.9Confident79.4Confident93 Ų9393.4 Ų93.444%0.43552%0.524SS..Hα-helixtrans-65.3-41.2176.9-70.6172.3117.600111.5L6 T7 S12 I13 E14L6-E10 HydrophobicContact CB-CB 3.84Å; L6-E10 HydrophobicContact CD2-CB 3.92Å; L6-E10 HydrophobicContact CG-CB 4.39Å; T7-E10 WeakPolarHBondContact CB-OE2 3.17Å; T7-E10 WeakPolarHBondContact CG2-OE2 3.38Å; T7-E10 PolarHBondContact N-OE2 3.26Å; T7-E10 CarbonylContact O-C 3.57Å; T7-E10 WeakPolarHBondContact O-CA 3.38Å; T7-E10 WeakPolarHBondContact O-CB 3.43Å; T7-E10 PolarHBondContact O-N 3.02Å; T7-E10 VanDerWaalsContact OG1-CG 3.32Å; T7-E10 WeakPolarHBondContact OG1-CG 3.34Å; T7-E10 PolarHBondContact OG1-OE2 3.04Å; E10-S12 VanDerWaalsContact C-N 3.29Å; E10-S12 PolarHBondContact O-N 3.26Å; E10-I13 PolarHBondContact O-N 3.06Å; E10-E14 WeakPolarHBondContact O-CB 3.35Å; E10-E14 PolarHBondContact O-N 3.45Å
11E87.9Confident79.6Confident106 Ų10693.2 Ų93.250%0.49552%0.519SS..Hα-helixtrans-60.4-39.2172.3-71.7-1728600111.7L6 T7 E14 T15L6-E11 HydrophobicContact CB-CG 3.65Å; L6-E11 HydrophobicContact CD1-CG 4.5Å; T7-E11 PolarHBondContact O-N 2.83Å; E11-E14 PolarHBondContact O-N 3.02Å; E11-T15 WeakPolarHBondContact O-CB 3.43Å; E11-T15 PolarHBondContact O-N 2.75Å; E11-T15 PolarHBondContact O-OG1 2.86Å
12S87Confident81.9Confident64 Ų6485.5 Ų85.545%0.44849%0.485SS..Hα-helixtrans-65.2-42.1176.8-62.60000111.7E8 L9 E10 T15 V16E8-S12 WeakPolarHBondContact O-CB 3.26Å; E8-S12 PolarHBondContact O-N 3.35Å; E8-S12 VanDerWaalsContact O-N 3.12Å; E8-S12 PolarHBondContact O-OG 3.11Å; L9-S12 WeakPolarHBondContact O-CB 3.38Å; L9-S12 PolarHBondContact O-N 2.78Å; E10-S12 VanDerWaalsContact C-N 3.29Å; E10-S12 PolarHBondContact O-N 3.26Å; S12-T15 PolarHBondContact O-N 2.84Å; S12-V16 WeakPolarHBondContact O-CG2 3.46Å; S12-V16 PolarHBondContact O-N 3.39Å; S12-V16 VanDerWaalsContact O-N 3.1Å
13I87.5Confident83.7Confident75 Ų7581.3 Ų81.339%0.38545%0.448SS..Hα-helixtrans-67.3-45.2176.7-64.1162.5000110L9 E10 T15 V16 V17 W77L9-I13 HydrophobicContact CD1-CD1 4.38Å; L9-I13 HydrophobicContact CG-CD1 4.1Å; L9-I13 VanDerWaalsContact O-CG1 3.3Å; L9-I13 WeakPolarHBondContact O-CG1 3.2Å; L9-I13 PolarHBondContact O-N 3.34Å; E10-I13 PolarHBondContact O-N 3.06Å; I13-T15 VanDerWaalsContact C-N 3.26Å; I13-T15 PolarHBondContact O-N 2.86Å; I13-V16 WeakPolarHBondContact O-CB 3.36Å; I13-V16 PolarHBondContact O-N 2.91Å; I13-V16 VanDerWaalsContact O-N 3.12Å; I13-V17 HydrophobicContact CG2-CG2 4.38Å; I13-V17 VanDerWaalsContact O-CG2 3.31Å; I13-V17 WeakPolarHBondContact O-CG2 3.15Å; I13-V17 PolarHBondContact O-N 3.22Å; I13-W77 HydrophobicContact CG2-CH2 4.3Å
14E87.4Confident85Confident104 Ų10476.9 Ų76.949%0.48641%0.412SS..Hα-helixtrans-58.2-41175.4-175.9-179.676.200111L6 E10 E11 V16 V17 T18L6-E14 HydrophobicContact CD1-CB 4.31Å; L6-E14 WeakPolarHBondContact CD1-OE2 3.39Å; E10-E14 WeakPolarHBondContact O-CB 3.35Å; E10-E14 PolarHBondContact O-N 3.45Å; E11-E14 PolarHBondContact O-N 3.02Å; E14-V16 VanDerWaalsContact C-N 3.34Å; E14-V16 PolarHBondContact O-N 2.7Å; E14-V17 PolarHBondContact O-N 3.05Å; E14-T18 WeakPolarHBondContact O-CB 3.46Å; E14-T18 PolarHBondContact O-N 2.8Å; E14-T18 PolarHBondContact O-OG1 2.81Å
15T88.4Confident85.6Confident83 Ų8377.8 Ų77.851%0.50941%0.408SS..Hα-helixtrans-61.1-43.7176.1-61.30000111.2E11 S12 I13 T19E11-T15 WeakPolarHBondContact O-CB 3.43Å; E11-T15 PolarHBondContact O-N 2.75Å; E11-T15 PolarHBondContact O-OG1 2.86Å; S12-T15 PolarHBondContact O-N 2.84Å; I13-T15 VanDerWaalsContact C-N 3.26Å; I13-T15 PolarHBondContact O-N 2.86Å; T15-T19 VanDerWaalsContact O-CB 3.23Å; T15-T19 WeakPolarHBondContact O-CB 3.14Å; T15-T19 PolarHBondContact O-N 3.16Å; T15-T19 PolarHBondContact O-OG1 3.19Å
16V88.2Confident85.4Confident33 Ų3376.7 Ų76.720%0.239%0.391CS..Hα-helixtrans-62.1-45.7176.7171.90000110.9S12 I13 E14 T19 F20 Y76 W77 I80S12-V16 WeakPolarHBondContact O-CG2 3.46Å; S12-V16 PolarHBondContact O-N 3.39Å; S12-V16 VanDerWaalsContact O-N 3.1Å; I13-V16 WeakPolarHBondContact O-CB 3.36Å; I13-V16 PolarHBondContact O-N 2.91Å; I13-V16 VanDerWaalsContact O-N 3.12Å; E14-V16 VanDerWaalsContact C-N 3.34Å; E14-V16 PolarHBondContact O-N 2.7Å; V16-T19 PolarHBondContact O-N 2.95Å; V16-F20 PolarHBondContact O-N 3.49Å; V16-Y76 HydrophobicContact CG1-CE1 3.73Å; V16-W77 HydrophobicContact CB-CZ3 4.45Å; V16-W77 HydrophobicContact CG1-CE3 4.18Å; V16-W77 HydrophobicContact CG1-CZ3 3.8Å; V16-I80 HydrophobicContact CG1-CG1 4.04Å; V16-I80 HydrophobicContact CG1-CG2 4.39Å
17V88.3Confident84.5Confident40 Ų4079 Ų7924%0.24240%0.401CS..Hα-helixtrans-64.7-48.5179.2175.70000111I13 E14 T19 F20 F21 F73I13-V17 HydrophobicContact CG2-CG2 4.38Å; I13-V17 VanDerWaalsContact O-CG2 3.31Å; I13-V17 WeakPolarHBondContact O-CG2 3.15Å; I13-V17 PolarHBondContact O-N 3.22Å; E14-V17 PolarHBondContact O-N 3.05Å; V17-T19 VanDerWaalsContact C-N 3.31Å; V17-T19 PolarHBondContact O-N 3.22Å; V17-F20 WeakPolarHBondContact O-CB 3.33Å; V17-F20 PolarHBondContact O-N 2.91Å; V17-F21 HydrophobicContact CG1-CD2 3.63Å; V17-F21 HydrophobicContact CG1-CE2 3.52Å; V17-F21 VanDerWaalsContact O-CD2 3.22Å; V17-F21 WeakPolarHBondContact O-CD2 3.49Å; V17-F21 PolarHBondContact O-N 2.93Å; V17-F73 HydrophobicContact CB-CE2 4.47Å; V17-F73 HydrophobicContact CG2-CE2 3.92Å; V17-F73 HydrophobicContact CG2-CZ 3.77Å
18T87.8Confident83.3Confident71 Ų7178.9 Ų78.944%0.43642%0.415SS..Hα-helixtrans-62.8-40.1179.8-590000111.1E14 F21 T22E14-T18 WeakPolarHBondContact O-CB 3.46Å; E14-T18 PolarHBondContact O-N 2.8Å; E14-T18 PolarHBondContact O-OG1 2.81Å; T18-F21 PolarHBondContact O-N 3.07Å; T18-T22 VanDerWaalsContact O-CB 3.28Å; T18-T22 WeakPolarHBondContact O-CB 3.49Å; T18-T22 PolarHBondContact O-N 3.31Å; T18-T22 PolarHBondContact O-OG1 2.69Å
19T88Confident82.2Confident24 Ų2477.6 Ų77.615%0.14740%0.403CS..Hα-helixtrans-59.8-50.6174.1-59.30000109.9T15 V16 V17 F21 T22 F23 L41 Q45T15-T19 VanDerWaalsContact O-CB 3.23Å; T15-T19 WeakPolarHBondContact O-CB 3.14Å; T15-T19 PolarHBondContact O-N 3.16Å; T15-T19 PolarHBondContact O-OG1 3.19Å; V16-T19 PolarHBondContact O-N 2.95Å; V17-T19 VanDerWaalsContact C-N 3.31Å; V17-T19 PolarHBondContact O-N 3.22Å; T19-F21 PolarHBondContact O-N 3.02Å; T19-T22 WeakPolarHBondContact O-CB 3.38Å; T19-T22 PolarHBondContact O-N 2.93Å; T19-T22 VanDerWaalsContact O-N 3.15Å; T19-F23 HydrophobicContact CG2-CD2 3.81Å; T19-F23 HydrophobicContact CG2-CE2 3.73Å; T19-F23 VanDerWaalsContact O-CD2 3.24Å; T19-F23 WeakPolarHBondContact O-CD2 3.43Å; T19-F23 PolarHBondContact O-N 3.42Å; T19-F23 VanDerWaalsContact O-N 3.11Å; T19-L41 HydrophobicContact CG2-CD1 4.14Å; T19-L41 HydrophobicContact CG2-CG 4.26Å; T19-Q45 HydrophobicContact CG2-CG 3.95Å
20F86.5Confident81.5Confident0 Ų077.9 Ų77.90%040%0.399CS..Hα-helixtrans-53-52.9176.7177.4-93.6000112.1V16 V17 T22 F23 A24 L33 F73 Y76V16-F20 PolarHBondContact O-N 3.49Å; V17-F20 WeakPolarHBondContact O-CB 3.33Å; V17-F20 PolarHBondContact O-N 2.91Å; F20-T22 VanDerWaalsContact C-N 3.3Å; F20-T22 PolarHBondContact O-N 2.84Å; F20-F23 PolarHBondContact O-N 2.67Å; F20-A24 HydrophobicContact CD1-CB 4.42Å; F20-A24 HydrophobicContact CE1-CB 4.14Å; F20-A24 HydrophobicContact CZ-CB 4.38Å; F20-A24 WeakPolarHBondContact O-CB 3.29Å; F20-A24 PolarHBondContact O-N 2.8Å; F20-L33 HydrophobicContact CD2-CD1 3.39Å; F20-L33 HydrophobicContact CD2-CG 3.87Å; F20-L33 HydrophobicContact CE2-CB 4.33Å; F20-L33 HydrophobicContact CE2-CD1 3.45Å; F20-L33 VanDerWaalsContact CE2-CD1 3.45Å; F20-L33 HydrophobicContact CE2-CG 3.58Å; F20-L33 HydrophobicContact CG-CD1 4.46Å; F20-L33 HydrophobicContact CZ-CG 4.25Å; F20-F73 HydrophobicContact CB-CD2 4.39Å; F20-F73 AromaticContact CD1-CD2 3.79Å; F20-F73 HydrophobicContact CD1-CD2 3.79Å; F20-F73 HydrophobicContact CD2-CD2 4.43Å; F20-F73 HydrophobicContact CE1-CB 4.06Å; F20-F73 HydrophobicContact CE1-CD2 4.16Å; F20-F73 AromaticContact CG-CD2 3.94Å; F20-F73 HydrophobicContact CG-CD2 3.94Å; F20-F73 HydrophobicContact CZ-CB 4.16Å; F20-Y76 HydrophobicContact CB-CD1 4.01Å; F20-Y76 HydrophobicContact CB-CE1 3.75Å; F20-Y76 AromaticContact CD2-CD1 3.47Å; F20-Y76 HydrophobicContact CD2-CD1 3.47Å; F20-Y76 VanDerWaalsContact CD2-CD1 3.47Å; F20-Y76 AromaticContact CD2-CD2 3.82Å; F20-Y76 HydrophobicContact CD2-CD2 3.82Å; F20-Y76 HydrophobicContact CD2-CE1 4Å; F20-Y76 HydrophobicContact CD2-CE2 4.3Å; F20-Y76 AromaticContact CD2-CG 3.36Å; F20-Y76 HydrophobicContact CD2-CG 3.36Å; F20-Y76 HydrophobicContact CE2-CD1 4.28Å; F20-Y76 HydrophobicContact CE2-CD2 4.41Å; F20-Y76 AromaticContact CE2-CG 3.86Å; F20-Y76 HydrophobicContact CE2-CG 3.86Å; F20-Y76 HydrophobicContact CG-CD1 4.03Å; F20-Y76 HydrophobicContact CG-CE1 4.27Å; F20-Y76 HydrophobicContact CG-CG 4.34Å
21F84.9Confident81.1Confident91 Ų9178.8 Ų78.840%0.39941%0.407SS..Hα-helixtrans-67.8-27.4-179.4-76.2-67.8000113.9V17 T18 T19 R25V17-F21 HydrophobicContact CG1-CD2 3.63Å; V17-F21 HydrophobicContact CG1-CE2 3.52Å; V17-F21 VanDerWaalsContact O-CD2 3.22Å; V17-F21 WeakPolarHBondContact O-CD2 3.49Å; V17-F21 PolarHBondContact O-N 2.93Å; T18-F21 PolarHBondContact O-N 3.07Å; T19-F21 PolarHBondContact O-N 3.02Å; F21-R25 WeakPolarHBondContact O-CB 3.3Å; F21-R25 PolarHBondContact O-N 3.48Å
22T86.9Confident80.9Confident86 Ų8674 Ų7453%0.52839%0.386SS..Hα-helixtrans-66.5-44.8176-62.20000110.4T18 T19 F20T18-T22 VanDerWaalsContact O-CB 3.28Å; T18-T22 WeakPolarHBondContact O-CB 3.49Å; T18-T22 PolarHBondContact O-N 3.31Å; T18-T22 PolarHBondContact O-OG1 2.69Å; T19-T22 WeakPolarHBondContact O-CB 3.38Å; T19-T22 PolarHBondContact O-N 2.93Å; T19-T22 VanDerWaalsContact O-N 3.15Å; F20-T22 VanDerWaalsContact C-N 3.3Å; F20-T22 PolarHBondContact O-N 2.84Å
23F85.6Confident80.8Confident12 Ų1271 Ų715%0.05336%0.364CS..Hα-helixtrans-76-44.1177.9-73.7-81.7000111.6T19 F20 R25 Q26 L33 E40 L41 Q44 Q45T19-F23 HydrophobicContact CG2-CD2 3.81Å; T19-F23 HydrophobicContact CG2-CE2 3.73Å; T19-F23 VanDerWaalsContact O-CD2 3.24Å; T19-F23 WeakPolarHBondContact O-CD2 3.43Å; T19-F23 PolarHBondContact O-N 3.42Å; T19-F23 VanDerWaalsContact O-N 3.11Å; F20-F23 PolarHBondContact O-N 2.67Å; F23-R25 PolarHBondContact O-N 2.83Å; F23-Q26 WeakPolarHBondContact O-CB 3.31Å; F23-Q26 PolarHBondContact O-N 3.37Å; F23-L33 HydrophobicContact CB-CD2 3.52Å; F23-E40 HydrophobicContact CD1-CB 4.45Å; F23-E40 HydrophobicContact CE1-CB 4.36Å; F23-L41 HydrophobicContact CB-CB 4.28Å; F23-L41 HydrophobicContact CB-CD1 4.02Å; F23-L41 HydrophobicContact CD1-CB 3.95Å; F23-L41 HydrophobicContact CD2-CB 3.84Å; F23-L41 HydrophobicContact CD2-CD1 3.62Å; F23-L41 HydrophobicContact CD2-CG 3.64Å; F23-L41 HydrophobicContact CE1-CB 4.24Å; F23-L41 HydrophobicContact CE2-CB 4.17Å; F23-L41 HydrophobicContact CE2-CD1 4.38Å; F23-L41 HydrophobicContact CE2-CG 3.95Å; F23-L41 HydrophobicContact CG-CB 3.75Å; F23-L41 HydrophobicContact CG-CD1 3.96Å; F23-L41 HydrophobicContact CG-CG 4.05Å; F23-L41 HydrophobicContact CZ-CB 4.36Å; F23-Q44 HydrophobicContact CZ-CB 4.4Å; F23-Q45 HydrophobicContact CE2-CG 3.87Å; F23-Q45 HydrophobicContact CZ-CG 4.15Å
24A83.3Confident80.6Confident0 Ų068.5 Ų68.50%035%0.354CS..Hα-helixtrans-65.4-11.1-179.500000114.6F20 S32 L33F20-A24 HydrophobicContact CD1-CB 4.42Å; F20-A24 HydrophobicContact CE1-CB 4.14Å; F20-A24 HydrophobicContact CZ-CB 4.38Å; F20-A24 WeakPolarHBondContact O-CB 3.29Å; F20-A24 PolarHBondContact O-N 2.8Å; A24-S32 WeakPolarHBondContact CB-O 3.5Å; A24-L33 HydrophobicContact CB-CD2 3.87Å; A24-L33 HydrophobicContact CB-CG 4.07Å; A24-L33 VanDerWaalsContact N-CD2 3.26Å
25R78.1Confident80.2Confident188 Ų18866.2 Ų66.271%0.70934%0.344SS*.THydrogen-bonded Turntrans-93.1-6.1177.3-171.1172.1177.6-176.60.2112.3F21 F23F21-R25 WeakPolarHBondContact O-CB 3.3Å; F21-R25 PolarHBondContact O-N 3.48Å; F23-R25 PolarHBondContact O-N 2.83Å
26Q70.1Confident80Confident110 Ų11066.2 Ų66.251%0.51434%0.341SS..SBendtrans-74.3-37.8-177.1-71.6-176.7-6500111.8F23 E37F23-Q26 WeakPolarHBondContact O-CB 3.31Å; F23-Q26 PolarHBondContact O-N 3.37Å; Q26-E37 HydrophobicContact CB-CG 4.38Å; Q26-E37 PolarHBondContact N-OE1 2.98Å
27E59.8Low79.9Confident108 Ų10864.8 Ų64.851%0.50533%0.332SS..SBendtrans-143.5108.2-171.6-149.1172.7101.700111.7E37E27-E37 HydrophobicContact CB-CG 4.1Å; E27-E37 PolarHBondContact N-OE1 3.15Å
28G63.9Low79.7Confident78 Ų7862.9 Ų62.980%0.80432%0.321SS*.SBendtrans87.3-118.2169.700000115.9
29R64.1Low79.4Confident139 Ų13962.4 Ų62.453%0.52531%0.313SS..  trans-82.6116.7-172.9-74.3-175.6-175.4158.30.7110.2D31 S32 D68 E70R29-D31 PolarHBondContact O-N 3.38Å; R29-S32 PolarHBondContact O-N 3.31Å; R29-S32 VanDerWaalsContact O-O 3.08Å; R29-D68 IonicContact NH1-OD1 3.79Å; R29-D68 PolarHBondContact NH1-OD1 3Å; R29-E70 WeakPolarHBondContact CD-OE1 3.31Å; R29-E70 WeakPolarHBondContact CD-OE2 3.28Å; R29-E70 IonicContact CZ-OE2 3.84Å; R29-E70 IonicContact NE-OE1 3.87Å; R29-E70 IonicContact NE-OE2 3.84Å; R29-E70 IonicContact NH1-OE1 2.8Å; R29-E70 IonicContact NH1-OE2 3.73Å; R29-E70 PolarHBondContact NH1-OE2 2.82Å
30K71.1Confident79.2Confident130 Ų13065.4 Ų65.457%0.56533%0.325SS*.THydrogen-bonded Turntrans-59.2-4.3-177-62178.8-177.91740116
31D78.8Confident79.2Confident113 Ų11365.5 Ų65.560%0.60433%0.325SS*.THydrogen-bonded Turntrans-118.80.1-173.4-51.3-74.8000112.5R29R29-D31 PolarHBondContact O-N 3.38Å
32S82.5Confident79Confident6 Ų661.4 Ų61.44%0.04231%0.308CS..EExtended strand (participates in β ladder)trans-136.4144.4-176.4-63.20000111A24 R29 E70 L71A24-S32 WeakPolarHBondContact CB-O 3.5Å; R29-S32 PolarHBondContact O-N 3.31Å; R29-S32 VanDerWaalsContact O-O 3.08Å; S32-E70 PolarHBondContact OG-OE2 3.36Å; S32-L71 WeakPolarHBondContact CA-O 3.28Å
33L85.1Confident78.7Confident0 Ų061.9 Ų61.90%031%0.311CS..EExtended strand (participates in β ladder)trans-93.1124.5168.9-73.8168.4000110.5F20 F23 A24 E37 L41 L71 Y76F20-L33 HydrophobicContact CD2-CD1 3.39Å; F20-L33 HydrophobicContact CD2-CG 3.87Å; F20-L33 HydrophobicContact CE2-CB 4.33Å; F20-L33 HydrophobicContact CE2-CD1 3.45Å; F20-L33 VanDerWaalsContact CE2-CD1 3.45Å; F20-L33 HydrophobicContact CE2-CG 3.58Å; F20-L33 HydrophobicContact CG-CD1 4.46Å; F20-L33 HydrophobicContact CZ-CG 4.25Å; F23-L33 HydrophobicContact CB-CD2 3.52Å; A24-L33 HydrophobicContact CB-CD2 3.87Å; A24-L33 HydrophobicContact CB-CG 4.07Å; A24-L33 VanDerWaalsContact N-CD2 3.26Å; L33-E37 HydrophobicContact CD2-CB 3.69Å; L33-L41 HydrophobicContact CD1-CD1 3.92Å; L33-L71 HydrophobicContact CB-CB 4.2Å; L33-L71 PolarHBondContact N-O 3.11Å; L33-L71 PolarHBondContact O-N 3.41Å; L33-Y76 HydrophobicContact CD1-CD2 3.9Å; L33-Y76 HydrophobicContact CD1-CE2 4.32Å
34S84.4Confident78.6Confident23 Ų2366.6 Ų66.616%0.16133%0.333CS..EExtended strand (participates in β ladder)trans-71.8166.1167.8-56.30000111.1N36 E37 F38S34-N36 PolarHBondContact O-N 3.18Å; S34-E37 WeakPolarHBondContact CB-OE2 3.37Å; S34-E37 PolarHBondContact N-OE2 2.95Å; S34-E37 PolarHBondContact O-N 3.28Å; S34-E37 PolarHBondContact OG-OE2 3.04Å; S34-E37 VanDerWaalsContact OG-OE2 3.07Å; S34-F38 WeakPolarHBondContact O-CB 3.24Å; S34-F38 PolarHBondContact O-N 3.1Å
35I79.2Confident78.6Confident55 Ų5571.7 Ų71.728%0.28236%0.357SS..Hα-helixtrans-59.2-34.4-179.7-160.3142.1000113.2K39 M60I35-K39 WeakPolarHBondContact O-CB 3.4Å; I35-K39 WeakPolarHBondContact O-CD 3.32Å; I35-K39 WeakPolarHBondContact O-CG 3.23Å; I35-K39 PolarHBondContact O-N 2.9Å; I35-K39 VanDerWaalsContact O-N 3.07Å; I35-M60 WeakPolarHBondContact CA-SD 3.22Å; I35-M60 HydrophobicContact CB-CE 3.59Å; I35-M60 HydrophobicContact CB-SD 3.53Å; I35-M60 VanDerWaalsContact CB-SD 3.53Å; I35-M60 HydrophobicContact CD1-CB 4.41Å; I35-M60 HydrophobicContact CD1-CE 4.03Å; I35-M60 HydrophobicContact CD1-CG 4.07Å; I35-M60 HydrophobicContact CD1-SD 3.56Å; I35-M60 VanDerWaalsContact CD1-SD 3.56Å; I35-M60 HydrophobicContact CG1-CE 3.97Å; I35-M60 HydrophobicContact CG1-CG 4.37Å; I35-M60 HydrophobicContact CG1-SD 3.29Å; I35-M60 WeakPolarHBondContact CG1-SD 3.4Å
36N82.9Confident78.5Confident84 Ų8464 Ų6445%0.44933%0.33SS..Hα-helixtrans-72.1-48178.4-64.8-29.4000111S34 F38 K39 E40S34-N36 PolarHBondContact O-N 3.18Å; N36-F38 VanDerWaalsContact C-N 3.3Å; N36-F38 PolarHBondContact O-N 3.41Å; N36-K39 WeakPolarHBondContact O-CB 3.21Å; N36-K39 PolarHBondContact O-N 3.47Å; N36-K39 VanDerWaalsContact O-N 3.11Å; N36-E40 PolarHBondContact O-N 3.09Å
37E86.1Confident78.7Confident3 Ų361.3 Ų61.31%0.01432%0.322CS..Hα-helixtrans-62.1-39.7178.2-62.4170.6118.900111.3Q26 E27 L33 S34 E40 L41Q26-E37 HydrophobicContact CB-CG 4.38Å; Q26-E37 PolarHBondContact N-OE1 2.98Å; E27-E37 HydrophobicContact CB-CG 4.1Å; E27-E37 PolarHBondContact N-OE1 3.15Å; L33-E37 HydrophobicContact CD2-CB 3.69Å; S34-E37 WeakPolarHBondContact CB-OE2 3.37Å; S34-E37 PolarHBondContact N-OE2 2.95Å; S34-E37 PolarHBondContact O-N 3.28Å; S34-E37 PolarHBondContact OG-OE2 3.04Å; S34-E37 VanDerWaalsContact OG-OE2 3.07Å; E37-E40 PolarHBondContact O-N 2.99Å; E37-L41 WeakPolarHBondContact O-CB 3.4Å; E37-L41 PolarHBondContact O-N 3.32Å
38F83.9Confident79.2Confident0 Ų062.5 Ų62.50%033%0.327CS..Hα-helixtrans-61.2-45.9173.5176.8-118.2000111.8S34 N36 E40 L41 V42 L56 M60 L63 L71 L79S34-F38 WeakPolarHBondContact O-CB 3.24Å; S34-F38 PolarHBondContact O-N 3.1Å; N36-F38 VanDerWaalsContact C-N 3.3Å; N36-F38 PolarHBondContact O-N 3.41Å; F38-E40 VanDerWaalsContact C-N 3.32Å; F38-E40 PolarHBondContact O-N 3.17Å; F38-L41 PolarHBondContact O-N 2.98Å; F38-V42 HydrophobicContact CD2-CG2 3.99Å; F38-V42 HydrophobicContact CE1-CG2 4.31Å; F38-V42 HydrophobicContact CE2-CG2 3.4Å; F38-V42 VanDerWaalsContact CE2-CG2 3.4Å; F38-V42 HydrophobicContact CZ-CG2 3.61Å; F38-V42 WeakPolarHBondContact O-CB 3.39Å; F38-V42 VanDerWaalsContact O-CG2 3.28Å; F38-V42 WeakPolarHBondContact O-CG2 3.37Å; F38-V42 PolarHBondContact O-N 3.46Å; F38-L56 HydrophobicContact CD1-CD1 4.28Å; F38-L56 HydrophobicContact CD1-CG 4.16Å; F38-L56 HydrophobicContact CE1-CD1 3.37Å; F38-L56 HydrophobicContact CE1-CD2 4.43Å; F38-L56 HydrophobicContact CE1-CG 3.7Å; F38-L56 HydrophobicContact CZ-CD1 3.73Å; F38-L56 HydrophobicContact CZ-CG 4.48Å; F38-M60 HydrophobicContact CB-SD 4.22Å; F38-M60 HydrophobicContact CD1-CB 4.04Å; F38-M60 HydrophobicContact CD1-CG 4.41Å; F38-M60 HydrophobicContact CD1-SD 3.83Å; F38-M60 HydrophobicContact CE1-CB 4.06Å; F38-M60 HydrophobicContact CG-SD 4.31Å; F38-L63 HydrophobicContact CZ-CD1 4.31Å; F38-L71 HydrophobicContact CB-CD1 4.07Å; F38-L71 HydrophobicContact CD1-CD1 4.01Å; F38-L71 HydrophobicContact CD2-CD1 3.65Å; F38-L71 HydrophobicContact CE1-CD1 4.4Å; F38-L71 HydrophobicContact CE2-CD1 4.12Å; F38-L71 HydrophobicContact CG-CD1 3.6Å; F38-L71 HydrophobicContact CZ-CD1 4.46Å; F38-L79 HydrophobicContact CD2-CD2 4.36Å; F38-L79 HydrophobicContact CE2-CD2 3.16Å; F38-L79 HydrophobicContact CZ-CD2 3.46Å; F38-L79 VanDerWaalsContact CZ-CD2 3.46Å
39K81.4Confident79.3Confident61 Ų6160.4 Ų60.427%0.26530%0.297SS..Hα-helixtrans-60.4-41.7176.5-74.9172.2178.1-176.80111.9I35 N36 T43 L56 D57I35-K39 WeakPolarHBondContact O-CB 3.4Å; I35-K39 WeakPolarHBondContact O-CD 3.32Å; I35-K39 WeakPolarHBondContact O-CG 3.23Å; I35-K39 PolarHBondContact O-N 2.9Å; I35-K39 VanDerWaalsContact O-N 3.07Å; N36-K39 WeakPolarHBondContact O-CB 3.21Å; N36-K39 PolarHBondContact O-N 3.47Å; N36-K39 VanDerWaalsContact O-N 3.11Å; K39-T43 VanDerWaalsContact O-CB 3.26Å; K39-T43 WeakPolarHBondContact O-CB 3.33Å; K39-T43 PolarHBondContact O-N 2.85Å; K39-T43 PolarHBondContact O-OG1 3.08Å; K39-L56 HydrophobicContact CB-CD2 4.09Å; K39-L56 HydrophobicContact CG-CD2 3.73Å; K39-L56 HydrophobicContact CG-CG 4.15Å; K39-D57 WeakPolarHBondContact CE-OD1 3.28Å; K39-D57 WeakPolarHBondContact CE-OD2 3.42Å; K39-D57 IonicContact NZ-OD1 2.78Å; K39-D57 PolarHBondContact NZ-OD1 3.23Å; K39-D57 IonicContact NZ-OD2 2.82Å; K39-D57 PolarHBondContact NZ-OD2 3.37Å
40E85.4Confident79.2Confident87 Ų8754.7 Ų54.741%0.40728%0.277SS..Hα-helixtrans-65.5-51.1175.8-79.9-155.874.400112.3F23 N36 E37 F38 V42 T43 Q44F23-E40 HydrophobicContact CD1-CB 4.45Å; F23-E40 HydrophobicContact CE1-CB 4.36Å; N36-E40 PolarHBondContact O-N 3.09Å; E37-E40 PolarHBondContact O-N 2.99Å; F38-E40 VanDerWaalsContact C-N 3.32Å; F38-E40 PolarHBondContact O-N 3.17Å; E40-V42 VanDerWaalsContact C-N 3.26Å; E40-V42 PolarHBondContact O-N 2.94Å; E40-T43 PolarHBondContact O-N 3.01Å; E40-T43 VanDerWaalsContact O-N 3.09Å; E40-Q44 WeakPolarHBondContact O-CB 3.48Å; E40-Q44 WeakPolarHBondContact O-CG 3.42Å; E40-Q44 PolarHBondContact O-N 3.27Å; E40-Q44 PolarHBondContact OE1-NE2 2.97Å
41L85.9Confident78.7Confident1 Ų156 Ų561%0.00528%0.283CS..Hα-helixtrans-53.4-48.4178.5-176160.6000110.4T19 F23 L33 E37 F38 T43 Q44 Q45 L46 Y76T19-L41 HydrophobicContact CG2-CD1 4.14Å; T19-L41 HydrophobicContact CG2-CG 4.26Å; F23-L41 HydrophobicContact CB-CB 4.28Å; F23-L41 HydrophobicContact CB-CD1 4.02Å; F23-L41 HydrophobicContact CD1-CB 3.95Å; F23-L41 HydrophobicContact CD2-CB 3.84Å; F23-L41 HydrophobicContact CD2-CD1 3.62Å; F23-L41 HydrophobicContact CD2-CG 3.64Å; F23-L41 HydrophobicContact CE1-CB 4.24Å; F23-L41 HydrophobicContact CE2-CB 4.17Å; F23-L41 HydrophobicContact CE2-CD1 4.38Å; F23-L41 HydrophobicContact CE2-CG 3.95Å; F23-L41 HydrophobicContact CG-CB 3.75Å; F23-L41 HydrophobicContact CG-CD1 3.96Å; F23-L41 HydrophobicContact CG-CG 4.05Å; F23-L41 HydrophobicContact CZ-CB 4.36Å; L33-L41 HydrophobicContact CD1-CD1 3.92Å; E37-L41 WeakPolarHBondContact O-CB 3.4Å; E37-L41 PolarHBondContact O-N 3.32Å; F38-L41 PolarHBondContact O-N 2.98Å; L41-T43 PolarHBondContact O-N 2.97Å; L41-Q44 PolarHBondContact O-N 2.81Å; L41-Q45 HydrophobicContact CD2-CB 4.49Å; L41-Q45 WeakPolarHBondContact O-CA 3.22Å; L41-Q45 VanDerWaalsContact O-CB 3.23Å; L41-Q45 WeakPolarHBondContact O-CB 3.23Å; L41-Q45 PolarHBondContact O-N 2.85Å; L41-L46 HydrophobicContact CD2-CD1 4Å; L41-Y76 HydrophobicContact CD1-CE2 3.74Å; L41-Y76 HydrophobicContact CD2-CE2 4.05Å
42V80.6Confident77.6Confident6 Ų656.4 Ų56.44%0.03629%0.285CS..Hα-helixtrans-62-43.8179.4154.10000112.3F38 E40 L46 L50 L56F38-V42 HydrophobicContact CD2-CG2 3.99Å; F38-V42 HydrophobicContact CE1-CG2 4.31Å; F38-V42 HydrophobicContact CE2-CG2 3.4Å; F38-V42 VanDerWaalsContact CE2-CG2 3.4Å; F38-V42 HydrophobicContact CZ-CG2 3.61Å; F38-V42 WeakPolarHBondContact O-CB 3.39Å; F38-V42 VanDerWaalsContact O-CG2 3.28Å; F38-V42 WeakPolarHBondContact O-CG2 3.37Å; F38-V42 PolarHBondContact O-N 3.46Å; E40-V42 VanDerWaalsContact C-N 3.26Å; E40-V42 PolarHBondContact O-N 2.94Å; V42-L46 HydrophobicContact CG2-CD1 4.36Å; V42-L46 CarbonylContact O-C 3.09Å; V42-L46 VanDerWaalsContact O-CA 3.23Å; V42-L46 WeakPolarHBondContact O-CA 3.22Å; V42-L46 WeakPolarHBondContact O-CB 3.49Å; V42-L46 PolarHBondContact O-N 3.21Å; V42-L50 HydrophobicContact CB-CD1 3.64Å; V42-L50 HydrophobicContact CG1-CB 3.73Å; V42-L50 HydrophobicContact CG1-CD1 3.12Å; V42-L50 HydrophobicContact CG1-CG 3.93Å; V42-L50 HydrophobicContact CG2-CD1 3.3Å; V42-L56 HydrophobicContact CB-CD1 4.39Å; V42-L56 HydrophobicContact CB-CD2 3.78Å; V42-L56 HydrophobicContact CG1-CD1 3.92Å; V42-L56 HydrophobicContact CG1-CD2 3.4Å; V42-L56 HydrophobicContact CG1-CG 4.37Å; V42-L56 HydrophobicContact CG2-CD1 4.17Å; V42-L56 HydrophobicContact CG2-CD2 4.29Å
43T80.3Confident76.4Confident95 Ų9557.6 Ų57.658%0.58329%0.291SS*.Hα-helixtrans-71.9-36.9-176.6-58.90000111.3K39 E40 L41K39-T43 VanDerWaalsContact O-CB 3.26Å; K39-T43 WeakPolarHBondContact O-CB 3.33Å; K39-T43 PolarHBondContact O-N 2.85Å; K39-T43 PolarHBondContact O-OG1 3.08Å; E40-T43 PolarHBondContact O-N 3.01Å; E40-T43 VanDerWaalsContact O-N 3.09Å; L41-T43 PolarHBondContact O-N 2.97Å
44Q83.1Confident75.4Confident111 Ų11160.7 Ų60.752%0.51932%0.323SS..Hα-helixtrans-82.4-48.6-178.7-66-16941.100112.5F23 E40 L41F23-Q44 HydrophobicContact CZ-CB 4.4Å; E40-Q44 WeakPolarHBondContact O-CB 3.48Å; E40-Q44 WeakPolarHBondContact O-CG 3.42Å; E40-Q44 PolarHBondContact O-N 3.27Å; E40-Q44 PolarHBondContact OE1-NE2 2.97Å; L41-Q44 PolarHBondContact O-N 2.81Å
45Q83.4Confident75Confident107 Ų10762.5 Ų62.550%0.534%0.336SS..Hα-helixtrans-91.9-29.3-173.3-62.2-65.8-24.900113.2T19 F23 L41T19-Q45 HydrophobicContact CG2-CG 3.95Å; F23-Q45 HydrophobicContact CE2-CG 3.87Å; F23-Q45 HydrophobicContact CZ-CG 4.15Å; L41-Q45 HydrophobicContact CD2-CB 4.49Å; L41-Q45 WeakPolarHBondContact O-CA 3.22Å; L41-Q45 VanDerWaalsContact O-CB 3.23Å; L41-Q45 WeakPolarHBondContact O-CB 3.23Å; L41-Q45 PolarHBondContact O-N 2.85Å
46L77.4Confident74.8Confident28 Ų2861.2 Ų61.215%0.14733%0.33CS..  trans-124.236.8-170.7-55.1164.8000114.5L41 V42 H48 L49 L50 L83L41-L46 HydrophobicContact CD2-CD1 4Å; V42-L46 HydrophobicContact CG2-CD1 4.36Å; V42-L46 CarbonylContact O-C 3.09Å; V42-L46 VanDerWaalsContact O-CA 3.23Å; V42-L46 WeakPolarHBondContact O-CA 3.22Å; V42-L46 WeakPolarHBondContact O-CB 3.49Å; V42-L46 PolarHBondContact O-N 3.21Å; L46-H48 PolarHBondContact O-N 2.92Å; L46-H48 VanDerWaalsContact O-N 3.11Å; L46-L49 HydrophobicContact CB-CB 4.48Å; L46-L49 HydrophobicContact CD2-CD1 3.68Å; L46-L49 PolarHBondContact O-N 2.79Å; L46-L49 VanDerWaalsContact O-N 3.13Å; L46-L50 HydrophobicContact CB-CD1 3.89Å; L46-L50 HydrophobicContact CD1-CD1 3.99Å; L46-L50 PolarHBondContact O-N 2.75Å; L46-L83 HydrophobicContact CD1-CD1 3.43Å; L46-L83 VanDerWaalsContact CD1-CD1 3.43Å; L46-L83 HydrophobicContact CD2-CD1 4.3Å; L46-L83 HydrophobicContact CG-CD1 4.44Å
47P72.6Confident74.5Confident53 Ų5360.3 Ų60.334%0.34433%0.325SS..THydrogen-bonded Turntrans-64.1-25.1-172.126.4-35.6000113.7K51P47-K51 WeakPolarHBondContact O-CD 3.48Å; P47-K51 WeakPolarHBondContact O-CG 3.23Å
48H70.5Confident74.2Confident133 Ų13366.6 Ų66.662%0.61635%0.354SS*.THydrogen-bonded Turntrans-90.4-19.5-179.3-63.1137.9000114L46 K90L46-H48 PolarHBondContact O-N 2.92Å; L46-H48 VanDerWaalsContact O-N 3.11Å; H48-K90 PolarHBondContact O-NZ 3.37Å
49L65.6Low74Confident33 Ų3368.6 Ų68.617%0.17336%0.363CS..THydrogen-bonded Turntrans-90-40.5-176.2-61.8175.9000110.6L46 L83 I87L46-L49 HydrophobicContact CB-CB 4.48Å; L46-L49 HydrophobicContact CD2-CD1 3.68Å; L46-L49 PolarHBondContact O-N 2.79Å; L46-L49 VanDerWaalsContact O-N 3.13Å; L49-L83 HydrophobicContact CB-CD2 3.92Å; L49-I87 HydrophobicContact CD1-CD1 3.67Å; L49-I87 HydrophobicContact CD1-CG1 3.77Å; L49-I87 HydrophobicContact CD2-CB 4.49Å; L49-I87 HydrophobicContact CD2-CD1 4.19Å; L49-I87 HydrophobicContact CD2-CG1 3.33Å; L49-I87 HydrophobicContact CG-CG1 4.2Å
50L63.8Low73.8Confident19 Ų1965.8 Ų65.810%0.09935%0.351CS..G310 helixtrans-92.5-2.4-176-70.5159.7000113.4V42 L46 D52 V53 L83V42-L50 HydrophobicContact CB-CD1 3.64Å; V42-L50 HydrophobicContact CG1-CB 3.73Å; V42-L50 HydrophobicContact CG1-CD1 3.12Å; V42-L50 HydrophobicContact CG1-CG 3.93Å; V42-L50 HydrophobicContact CG2-CD1 3.3Å; L46-L50 HydrophobicContact CB-CD1 3.89Å; L46-L50 HydrophobicContact CD1-CD1 3.99Å; L46-L50 PolarHBondContact O-N 2.75Å; L50-D52 PolarHBondContact O-N 3.45Å; L50-D52 VanDerWaalsContact O-N 3.1Å; L50-V53 HydrophobicContact CB-CB 4.44Å; L50-V53 HydrophobicContact CD2-CB 3.42Å; L50-V53 VanDerWaalsContact CD2-CB 3.42Å; L50-V53 HydrophobicContact CD2-CG1 3.34Å; L50-V53 HydrophobicContact CD2-CG2 3.66Å; L50-V53 HydrophobicContact CG-CB 4.46Å; L50-V53 PolarHBondContact O-N 3.28Å; L50-L83 HydrophobicContact CD1-CD2 4.11Å; L50-L83 HydrophobicContact CD2-CD2 3.98Å; L50-L83 HydrophobicContact CG-CD2 3.92Å
51K59.8Low73.6Confident159 Ų15969.4 Ų69.469%0.69137%0.365SS*.G310 helixtrans-52.8-26.6167.5-101.9172.8-171.5-174.10114.4P47P47-K51 WeakPolarHBondContact O-CD 3.48Å; P47-K51 WeakPolarHBondContact O-CG 3.23Å
52D56.3Low73.4Confident120 Ų12073.6 Ų73.664%0.64239%0.394SS*.G310 helixtrans-102.8-7.5178.5-88.6-91.6000113.6L50 G54 K90L50-D52 PolarHBondContact O-N 3.45Å; L50-D52 VanDerWaalsContact O-N 3.1Å; D52-G54 VanDerWaalsContact C-N 3.28Å; D52-G54 PolarHBondContact O-N 2.66Å; D52-K90 VanDerWaalsContact OD2-CE 3.25Å; D52-K90 WeakPolarHBondContact OD2-CE 3.37Å; D52-K90 IonicContact OD2-NZ 3.57Å; D52-K90 PolarHBondContact OD2-NZ 3.31Å
53V56.4Low73.5Confident31 Ų3173.6 Ų73.619%0.18839%0.394CS..SBendtrans-86.14-166.81610000113.7L50 K59L50-V53 HydrophobicContact CB-CB 4.44Å; L50-V53 HydrophobicContact CD2-CB 3.42Å; L50-V53 VanDerWaalsContact CD2-CB 3.42Å; L50-V53 HydrophobicContact CD2-CG1 3.34Å; L50-V53 HydrophobicContact CD2-CG2 3.66Å; L50-V53 HydrophobicContact CG-CB 4.46Å; L50-V53 PolarHBondContact O-N 3.28Å; V53-K59 HydrophobicContact CG1-CB 4.2Å; V53-K59 HydrophobicContact CG1-CD 3.44Å; V53-K59 VanDerWaalsContact CG1-CD 3.44Å; V53-K59 HydrophobicContact CG1-CG 3.8Å
54G64.3Low73.6Confident65 Ų6569.7 Ų69.767%0.6737%0.37SS*.  trans70.1-139.6175.500000111.9D52 L56D52-G54 VanDerWaalsContact C-N 3.28Å; D52-G54 PolarHBondContact O-N 2.66Å; G54-L56 PolarHBondContact O-N 2.87Å
55S76Confident73.4Confident61 Ų6169 Ų6943%0.42737%0.373SS..  trans-75.9114.7-173.4-1530000111.2D57 E58 K59S55-D57 PolarHBondContact O-N 3.42Å; S55-E58 WeakPolarHBondContact O-CB 3.34Å; S55-E58 PolarHBondContact O-N 3.11Å; S55-K59 PolarHBondContact O-N 2.95Å; S55-K59 VanDerWaalsContact O-N 3.17Å
56L75.6Confident73.4Confident28 Ų2867.2 Ų67.215%0.14737%0.367CS..Hα-helixtrans-62.4-28.9-177.3-16552.9000112.3F38 K39 V42 G54 K59 M60F38-L56 HydrophobicContact CD1-CD1 4.28Å; F38-L56 HydrophobicContact CD1-CG 4.16Å; F38-L56 HydrophobicContact CE1-CD1 3.37Å; F38-L56 HydrophobicContact CE1-CD2 4.43Å; F38-L56 HydrophobicContact CE1-CG 3.7Å; F38-L56 HydrophobicContact CZ-CD1 3.73Å; F38-L56 HydrophobicContact CZ-CG 4.48Å; K39-L56 HydrophobicContact CB-CD2 4.09Å; K39-L56 HydrophobicContact CG-CD2 3.73Å; K39-L56 HydrophobicContact CG-CG 4.15Å; V42-L56 HydrophobicContact CB-CD1 4.39Å; V42-L56 HydrophobicContact CB-CD2 3.78Å; V42-L56 HydrophobicContact CG1-CD1 3.92Å; V42-L56 HydrophobicContact CG1-CD2 3.4Å; V42-L56 HydrophobicContact CG1-CG 4.37Å; V42-L56 HydrophobicContact CG2-CD1 4.17Å; V42-L56 HydrophobicContact CG2-CD2 4.29Å; G54-L56 PolarHBondContact O-N 2.87Å; L56-K59 HydrophobicContact CD1-CB 4.33Å; L56-K59 PolarHBondContact O-N 3.5Å; L56-M60 WeakPolarHBondContact O-CB 3.44Å; L56-M60 PolarHBondContact O-N 3.05Å
57D76.4Confident73.5Confident66 Ų6674 Ų7435%0.35340%0.398SS..Hα-helixtrans-62-39.1171.4-67.1-97.8000113K39 S55 K61K39-D57 WeakPolarHBondContact CE-OD1 3.28Å; K39-D57 WeakPolarHBondContact CE-OD2 3.42Å; K39-D57 IonicContact NZ-OD1 2.78Å; K39-D57 PolarHBondContact NZ-OD1 3.23Å; K39-D57 IonicContact NZ-OD2 2.82Å; K39-D57 PolarHBondContact NZ-OD2 3.37Å; S55-D57 PolarHBondContact O-N 3.42Å; D57-K61 WeakPolarHBondContact O-CB 3.16Å; D57-K61 WeakPolarHBondContact O-CG 3.49Å; D57-K61 PolarHBondContact O-N 2.97Å
58E80.4Confident73.9Confident134 Ų13474.8 Ų74.863%0.62640%0.399SS*.Hα-helixtrans-71.6-38.7175.9-71.2-168.5100.500111.6S55 M60 K61 S62S55-E58 WeakPolarHBondContact O-CB 3.34Å; S55-E58 PolarHBondContact O-N 3.11Å; E58-M60 VanDerWaalsContact C-N 3.32Å; E58-K61 PolarHBondContact O-N 3.33Å; E58-S62 WeakPolarHBondContact O-CB 3.32Å; E58-S62 PolarHBondContact O-N 3.01Å; E58-S62 PolarHBondContact O-OG 3.33Å
59K78.3Confident74.3Confident43 Ų4372.5 Ų72.519%0.18740%0.398CS..Hα-helixtrans-61.6-45.2174.6-160.573.5163.5-168.60110.2V53 S55 L56 S62 L63 E82V53-K59 HydrophobicContact CG1-CB 4.2Å; V53-K59 HydrophobicContact CG1-CD 3.44Å; V53-K59 VanDerWaalsContact CG1-CD 3.44Å; V53-K59 HydrophobicContact CG1-CG 3.8Å; S55-K59 PolarHBondContact O-N 2.95Å; S55-K59 VanDerWaalsContact O-N 3.17Å; L56-K59 HydrophobicContact CD1-CB 4.33Å; L56-K59 PolarHBondContact O-N 3.5Å; K59-S62 PolarHBondContact O-N 3.19Å; K59-L63 HydrophobicContact CG-CD1 4.22Å; K59-L63 WeakPolarHBondContact O-CD1 3.33Å; K59-L63 WeakPolarHBondContact O-CG 3.46Å; K59-L63 PolarHBondContact O-N 3.13Å; K59-L63 VanDerWaalsContact O-N 3.08Å; K59-E82 IonicContact NZ-OE2 3.34Å; K59-E82 PolarHBondContact NZ-OE2 2.92Å
60M77.9Confident75.2Confident2 Ų272.3 Ų72.31%0.0140%0.397CS..Hα-helixtrans-61.6-48.6175.6178.5148.6171.900111.6I35 F38 L56 E58 S62 L63 D64 S69 L71I35-M60 WeakPolarHBondContact CA-SD 3.22Å; I35-M60 HydrophobicContact CB-CE 3.59Å; I35-M60 HydrophobicContact CB-SD 3.53Å; I35-M60 VanDerWaalsContact CB-SD 3.53Å; I35-M60 HydrophobicContact CD1-CB 4.41Å; I35-M60 HydrophobicContact CD1-CE 4.03Å; I35-M60 HydrophobicContact CD1-CG 4.07Å; I35-M60 HydrophobicContact CD1-SD 3.56Å; I35-M60 VanDerWaalsContact CD1-SD 3.56Å; I35-M60 HydrophobicContact CG1-CE 3.97Å; I35-M60 HydrophobicContact CG1-CG 4.37Å; I35-M60 HydrophobicContact CG1-SD 3.29Å; I35-M60 WeakPolarHBondContact CG1-SD 3.4Å; F38-M60 HydrophobicContact CB-SD 4.22Å; F38-M60 HydrophobicContact CD1-CB 4.04Å; F38-M60 HydrophobicContact CD1-CG 4.41Å; F38-M60 HydrophobicContact CD1-SD 3.83Å; F38-M60 HydrophobicContact CE1-CB 4.06Å; F38-M60 HydrophobicContact CG-SD 4.31Å; L56-M60 WeakPolarHBondContact O-CB 3.44Å; L56-M60 PolarHBondContact O-N 3.05Å; E58-M60 VanDerWaalsContact C-N 3.32Å; M60-S62 PolarHBondContact O-N 3.1Å; M60-L63 PolarHBondContact O-N 3.47Å; M60-D64 WeakPolarHBondContact O-CB 3.32Å; M60-D64 PolarHBondContact O-N 2.81Å; M60-S69 WeakPolarHBondContact CE-O 3.39Å; M60-L71 HydrophobicContact CE-CD1 4.48Å; M60-L71 HydrophobicContact CE-CG 4.13Å; M60-L71 HydrophobicContact CG-CD1 4.25Å; M60-L71 HydrophobicContact CG-CG 4.4Å; M60-L71 HydrophobicContact SD-CD1 4.11Å; M60-L71 HydrophobicContact SD-CG 4.37Å
61K81.1Confident76.2Confident162 Ų16271.4 Ų71.470%0.70439%0.392SS*.Hα-helixtrans-59.1-31176-78.2-177.4177.7-173.70113.6D57 E58 L63D57-K61 WeakPolarHBondContact O-CB 3.16Å; D57-K61 WeakPolarHBondContact O-CG 3.49Å; D57-K61 PolarHBondContact O-N 2.97Å; E58-K61 PolarHBondContact O-N 3.33Å; K61-L63 VanDerWaalsContact C-N 3.33Å
62S82.7Confident77.5Confident89 Ų8968.2 Ų68.262%0.62238%0.378SS*.Hα-helixtrans-75.5-25.1176.4-59.50000112.8E58 K59 M60E58-S62 WeakPolarHBondContact O-CB 3.32Å; E58-S62 PolarHBondContact O-N 3.01Å; E58-S62 PolarHBondContact O-OG 3.33Å; K59-S62 PolarHBondContact O-N 3.19Å; M60-S62 PolarHBondContact O-N 3.1Å
63L81.3Confident78.9Confident6 Ų665.5 Ų65.53%0.03136%0.36CS..Hα-helixtrans-91.5-34.1-179.7-69.1164.1000112.8F38 K59 M60 K61 V65 L71 E75 L79F38-L63 HydrophobicContact CZ-CD1 4.31Å; K59-L63 HydrophobicContact CG-CD1 4.22Å; K59-L63 WeakPolarHBondContact O-CD1 3.33Å; K59-L63 WeakPolarHBondContact O-CG 3.46Å; K59-L63 PolarHBondContact O-N 3.13Å; K59-L63 VanDerWaalsContact O-N 3.08Å; M60-L63 PolarHBondContact O-N 3.47Å; K61-L63 VanDerWaalsContact C-N 3.33Å; L63-V65 VanDerWaalsContact C-N 3.26Å; L63-V65 PolarHBondContact O-N 3.16Å; L63-L71 HydrophobicContact CB-CD2 3.69Å; L63-E75 WeakPolarHBondContact O-CG 3.38Å; L63-E75 VanDerWaalsContact O-OE1 3.09Å; L63-L79 HydrophobicContact CD1-CB 3.75Å; L63-L79 HydrophobicContact CD1-CD1 3.94Å; L63-L79 HydrophobicContact CD1-CD2 3.96Å; L63-L79 HydrophobicContact CD1-CG 4.08Å; L63-L79 HydrophobicContact CD2-CB 3.85Å; L63-L79 HydrophobicContact CG-CB 4.46Å
64D83.4Confident80.2Confident13 Ų1370.3 Ų70.37%0.0739%0.385CS..  trans-72.575.9174.4179.324.5000109.7M60 N66 Q67 D68 S69 L71 E75M60-D64 WeakPolarHBondContact O-CB 3.32Å; M60-D64 PolarHBondContact O-N 2.81Å; D64-N66 VanDerWaalsContact C-N 3.31Å; D64-N66 PolarHBondContact OD1-OD1 3.45Å; D64-Q67 PolarHBondContact O-N 3.46Å; D64-Q67 VanDerWaalsContact OD1-CA 3.28Å; D64-Q67 WeakPolarHBondContact OD1-CA 3.38Å; D64-Q67 PolarHBondContact OD1-N 3.13Å; D64-Q67 VanDerWaalsContact OD2-CA 3.31Å; D64-Q67 WeakPolarHBondContact OD2-CA 3.31Å; D64-D68 PolarHBondContact OD1-N 3.45Å; D64-D68 PolarHBondContact OD2-N 3.32Å; D64-S69 VanDerWaalsContact OD2-CA 3.31Å; D64-S69 WeakPolarHBondContact OD2-CA 3.25Å; D64-S69 PolarHBondContact OD2-N 3.21Å; D64-L71 HydrophobicContact CB-CD2 4.27Å; D64-E75 WeakPolarHBondContact CA-OE1 3.34Å
65V78.8Confident81.3Confident98 Ų9868.2 Ų68.259%0.59436%0.358SS*.THydrogen-bonded Turntrans-71.9-31.6-174.5176.30000110.7L63 Q67 E75L63-V65 VanDerWaalsContact C-N 3.26Å; L63-V65 PolarHBondContact O-N 3.16Å; V65-Q67 VanDerWaalsContact C-N 3.28Å; V65-E75 PolarHBondContact N-OE1 3.31Å
66N81.9Confident81.7Confident69 Ų6965.6 Ų65.637%0.36934%0.339SS..THydrogen-bonded Turntrans-82.3-4.917661-28.8000113.2D64 D68 K72 E75D64-N66 VanDerWaalsContact C-N 3.31Å; D64-N66 PolarHBondContact OD1-OD1 3.45Å; N66-D68 VanDerWaalsContact ND2-CB 3.3Å; N66-D68 WeakPolarHBondContact ND2-CB 3.47Å; N66-D68 PolarHBondContact O-N 3.49Å; N66-K72 PolarHBondContact ND2-NZ 3.12Å; N66-E75 PolarHBondContact OD1-OE1 2.95Å
67Q79.8Confident82.2Confident169 Ų16969.7 Ų69.779%0.7935%0.352SS*.  trans54.532.3179.4-52.5-171.6-75.700113D64 V65D64-Q67 PolarHBondContact O-N 3.46Å; D64-Q67 VanDerWaalsContact OD1-CA 3.28Å; D64-Q67 WeakPolarHBondContact OD1-CA 3.38Å; D64-Q67 PolarHBondContact OD1-N 3.13Å; D64-Q67 VanDerWaalsContact OD2-CA 3.31Å; D64-Q67 WeakPolarHBondContact OD2-CA 3.31Å; V65-Q67 VanDerWaalsContact C-N 3.28Å
68D81.3Confident82.7Confident71 Ų7174 Ų7438%0.3836%0.363SS..SBendtrans-86.30.9179.8-163.5-140.2000111.2R29 D64 N66 E70R29-D68 IonicContact NH1-OD1 3.79Å; R29-D68 PolarHBondContact NH1-OD1 3Å; D64-D68 PolarHBondContact OD1-N 3.45Å; D64-D68 PolarHBondContact OD2-N 3.32Å; N66-D68 VanDerWaalsContact ND2-CB 3.3Å; N66-D68 WeakPolarHBondContact ND2-CB 3.47Å; N66-D68 PolarHBondContact O-N 3.49Å; D68-E70 PolarHBondContact O-N 3.36Å; D68-E70 VanDerWaalsContact O-N 3.16Å
69S79.9Confident82.8Confident84 Ų8467.6 Ų67.659%0.58733%0.334SS*.SBendtrans59.417.5-173.3-54.10000113.7M60 D64M60-S69 WeakPolarHBondContact CE-O 3.39Å; D64-S69 VanDerWaalsContact OD2-CA 3.31Å; D64-S69 WeakPolarHBondContact OD2-CA 3.25Å; D64-S69 PolarHBondContact OD2-N 3.21Å
70E84.1Confident83.1Confident30 Ų3067.1 Ų67.114%0.1433%0.333CS..EExtended strand (participates in β ladder)trans-133.3130.8-177.7-74.6-167.415600109.1R29 S32 D68R29-E70 WeakPolarHBondContact CD-OE1 3.31Å; R29-E70 WeakPolarHBondContact CD-OE2 3.28Å; R29-E70 IonicContact CZ-OE2 3.84Å; R29-E70 IonicContact NE-OE1 3.87Å; R29-E70 IonicContact NE-OE2 3.84Å; R29-E70 IonicContact NH1-OE1 2.8Å; R29-E70 IonicContact NH1-OE2 3.73Å; R29-E70 PolarHBondContact NH1-OE2 2.82Å; S32-E70 PolarHBondContact OG-OE2 3.36Å; D68-E70 PolarHBondContact O-N 3.36Å; D68-E70 VanDerWaalsContact O-N 3.16Å
71L85.1Confident83.5Confident0 Ų068.6 Ų68.60%035%0.349CS..EExtended strand (participates in β ladder)trans-93.8110.9176.1-68.1173.8000110.4S32 L33 F38 M60 L63 D64 E75S32-L71 WeakPolarHBondContact CA-O 3.28Å; L33-L71 HydrophobicContact CB-CB 4.2Å; L33-L71 PolarHBondContact N-O 3.11Å; L33-L71 PolarHBondContact O-N 3.41Å; F38-L71 HydrophobicContact CB-CD1 4.07Å; F38-L71 HydrophobicContact CD1-CD1 4.01Å; F38-L71 HydrophobicContact CD2-CD1 3.65Å; F38-L71 HydrophobicContact CE1-CD1 4.4Å; F38-L71 HydrophobicContact CE2-CD1 4.12Å; F38-L71 HydrophobicContact CG-CD1 3.6Å; F38-L71 HydrophobicContact CZ-CD1 4.46Å; M60-L71 HydrophobicContact CE-CD1 4.48Å; M60-L71 HydrophobicContact CE-CG 4.13Å; M60-L71 HydrophobicContact CG-CD1 4.25Å; M60-L71 HydrophobicContact CG-CG 4.4Å; M60-L71 HydrophobicContact SD-CD1 4.11Å; M60-L71 HydrophobicContact SD-CG 4.37Å; L63-L71 HydrophobicContact CB-CD2 3.69Å; D64-L71 HydrophobicContact CB-CD2 4.27Å; L71-E75 HydrophobicContact CD2-CB 3.91Å
72K86.7Confident83.5Confident92 Ų9265 Ų6540%0.433%0.334SS..EExtended strand (participates in β ladder)trans-75.2165.3172.2-64.6174.4-171.6170.80110.4N66 N74 E75 Y76N66-K72 PolarHBondContact ND2-NZ 3.12Å; K72-N74 PolarHBondContact O-N 2.81Å; K72-N74 VanDerWaalsContact O-N 3.1Å; K72-E75 PolarHBondContact N-OE2 3.45Å; K72-E75 PolarHBondContact O-N 2.74Å; K72-Y76 PolarHBondContact O-N 3.1Å
73F84.6Confident83.3Confident62 Ų6261 Ų6127%0.27231%0.306SS..Hα-helixtrans-51.8-38.7179.4-175.6-101.6000113.4V17 F20 E75 Y76 W77V17-F73 HydrophobicContact CB-CE2 4.47Å; V17-F73 HydrophobicContact CG2-CE2 3.92Å; V17-F73 HydrophobicContact CG2-CZ 3.77Å; F20-F73 HydrophobicContact CB-CD2 4.39Å; F20-F73 AromaticContact CD1-CD2 3.79Å; F20-F73 HydrophobicContact CD1-CD2 3.79Å; F20-F73 HydrophobicContact CD2-CD2 4.43Å; F20-F73 HydrophobicContact CE1-CB 4.06Å; F20-F73 HydrophobicContact CE1-CD2 4.16Å; F20-F73 AromaticContact CG-CD2 3.94Å; F20-F73 HydrophobicContact CG-CD2 3.94Å; F20-F73 HydrophobicContact CZ-CB 4.16Å; F73-E75 PolarHBondContact O-N 2.8Å; F73-Y76 HydrophobicContact CD2-CD1 4.45Å; F73-Y76 HydrophobicContact CE2-CD1 4.46Å; F73-Y76 PolarHBondContact O-N 2.86Å; F73-W77 HydrophobicContact CE1-CE3 4.34Å; F73-W77 AromaticContact CZ-CE3 3.84Å; F73-W77 HydrophobicContact CZ-CE3 3.84Å; F73-W77 HydrophobicContact CZ-CZ3 4.32Å; F73-W77 WeakPolarHBondContact O-CB 3.43Å; F73-W77 PolarHBondContact O-N 2.83Å
74N84.8Confident83.4Confident132 Ų13263.4 Ų63.471%0.70633%0.326SS*.Hα-helixtrans-63.9-38.9177.8-71.9-9.4000113.1K72 W77 R78K72-N74 PolarHBondContact O-N 2.81Å; K72-N74 VanDerWaalsContact O-N 3.1Å; N74-W77 PolarHBondContact O-N 3.47Å; N74-R78 PolarHBondContact O-N 3.19Å; N74-R78 VanDerWaalsContact O-N 3.13Å
75E86.4Confident83.4Confident21 Ų2169.9 Ų69.910%0.09835%0.354CS..Hα-helixtrans-74.2-40.7-179.7-64.8168.811700110.5L63 D64 V65 N66 L71 K72 F73 R78 L79L63-E75 WeakPolarHBondContact O-CG 3.38Å; L63-E75 VanDerWaalsContact O-OE1 3.09Å; D64-E75 WeakPolarHBondContact CA-OE1 3.34Å; V65-E75 PolarHBondContact N-OE1 3.31Å; N66-E75 PolarHBondContact OD1-OE1 2.95Å; L71-E75 HydrophobicContact CD2-CB 3.91Å; K72-E75 PolarHBondContact N-OE2 3.45Å; K72-E75 PolarHBondContact O-N 2.74Å; F73-E75 PolarHBondContact O-N 2.8Å; E75-R78 WeakPolarHBondContact O-CB 3.48Å; E75-R78 PolarHBondContact O-N 3.31Å; E75-L79 PolarHBondContact O-N 2.79Å; E75-L79 VanDerWaalsContact O-N 3.16Å
76Y85.4Confident83.3Confident6 Ų668.1 Ų68.12%0.02434%0.339CS..Hα-helixtrans-58.9-45.3169.2173.9-101.6000112.2V16 F20 L33 L41 K72 F73 R78 L79 I80V16-Y76 HydrophobicContact CG1-CE1 3.73Å; F20-Y76 HydrophobicContact CB-CD1 4.01Å; F20-Y76 HydrophobicContact CB-CE1 3.75Å; F20-Y76 AromaticContact CD2-CD1 3.47Å; F20-Y76 HydrophobicContact CD2-CD1 3.47Å; F20-Y76 VanDerWaalsContact CD2-CD1 3.47Å; F20-Y76 AromaticContact CD2-CD2 3.82Å; F20-Y76 HydrophobicContact CD2-CD2 3.82Å; F20-Y76 HydrophobicContact CD2-CE1 4Å; F20-Y76 HydrophobicContact CD2-CE2 4.3Å; F20-Y76 AromaticContact CD2-CG 3.36Å; F20-Y76 HydrophobicContact CD2-CG 3.36Å; F20-Y76 HydrophobicContact CE2-CD1 4.28Å; F20-Y76 HydrophobicContact CE2-CD2 4.41Å; F20-Y76 AromaticContact CE2-CG 3.86Å; F20-Y76 HydrophobicContact CE2-CG 3.86Å; F20-Y76 HydrophobicContact CG-CD1 4.03Å; F20-Y76 HydrophobicContact CG-CE1 4.27Å; F20-Y76 HydrophobicContact CG-CG 4.34Å; L33-Y76 HydrophobicContact CD1-CD2 3.9Å; L33-Y76 HydrophobicContact CD1-CE2 4.32Å; L41-Y76 HydrophobicContact CD1-CE2 3.74Å; L41-Y76 HydrophobicContact CD2-CE2 4.05Å; K72-Y76 PolarHBondContact O-N 3.1Å; F73-Y76 HydrophobicContact CD2-CD1 4.45Å; F73-Y76 HydrophobicContact CE2-CD1 4.46Å; F73-Y76 PolarHBondContact O-N 2.86Å; Y76-R78 VanDerWaalsContact C-N 3.27Å; Y76-R78 PolarHBondContact O-N 3.32Å; Y76-L79 WeakPolarHBondContact O-CA 3.42Å; Y76-L79 WeakPolarHBondContact O-CB 3.32Å; Y76-L79 PolarHBondContact O-N 3.21Å; Y76-I80 HydrophobicContact CD1-CG1 4.09Å; Y76-I80 HydrophobicContact CE1-CD1 4.09Å; Y76-I80 HydrophobicContact CE1-CG1 3.64Å; Y76-I80 HydrophobicContact CE2-CD1 4Å; Y76-I80 HydrophobicContact CE2-CG1 4.2Å; Y76-I80 WeakPolarHBondContact O-CG1 3.44Å; Y76-I80 PolarHBondContact O-N 3.02Å
77W86.6Confident83.2Confident115 Ų11568.6 Ų68.644%0.43634%0.341SS..Hα-helixtrans-61-38.6178.8-170.3-102.1000112.1I13 V16 F73 N74 L79 I80 G81I13-W77 HydrophobicContact CG2-CH2 4.3Å; V16-W77 HydrophobicContact CB-CZ3 4.45Å; V16-W77 HydrophobicContact CG1-CE3 4.18Å; V16-W77 HydrophobicContact CG1-CZ3 3.8Å; F73-W77 HydrophobicContact CE1-CE3 4.34Å; F73-W77 AromaticContact CZ-CE3 3.84Å; F73-W77 HydrophobicContact CZ-CE3 3.84Å; F73-W77 HydrophobicContact CZ-CZ3 4.32Å; F73-W77 WeakPolarHBondContact O-CB 3.43Å; F73-W77 PolarHBondContact O-N 2.83Å; N74-W77 PolarHBondContact O-N 3.47Å; W77-L79 VanDerWaalsContact C-N 3.31Å; W77-L79 PolarHBondContact O-N 3.17Å; W77-I80 PolarHBondContact O-N 3.02Å; W77-G81 PolarHBondContact O-N 3.23Å
78R85.3Confident83.1Confident155 Ų15570.1 Ų70.159%0.58534%0.339SS*.Hα-helixtrans-60.6-42174.1-168.4177-179.6-172.7-0.9111.5N74 E75 Y76 G81 E82N74-R78 PolarHBondContact O-N 3.19Å; N74-R78 VanDerWaalsContact O-N 3.13Å; E75-R78 WeakPolarHBondContact O-CB 3.48Å; E75-R78 PolarHBondContact O-N 3.31Å; Y76-R78 VanDerWaalsContact C-N 3.27Å; Y76-R78 PolarHBondContact O-N 3.32Å; R78-G81 PolarHBondContact O-N 3.41Å; R78-E82 PolarHBondContact O-N 3.39Å
79L82.7Confident82.9Confident0 Ų072.6 Ų72.60%035%0.347CS..Hα-helixtrans-62.8-45173.1170.667.1000112.1F38 L63 E75 Y76 W77 G81 E82 L83F38-L79 HydrophobicContact CD2-CD2 4.36Å; F38-L79 HydrophobicContact CE2-CD2 3.16Å; F38-L79 HydrophobicContact CZ-CD2 3.46Å; F38-L79 VanDerWaalsContact CZ-CD2 3.46Å; L63-L79 HydrophobicContact CD1-CB 3.75Å; L63-L79 HydrophobicContact CD1-CD1 3.94Å; L63-L79 HydrophobicContact CD1-CD2 3.96Å; L63-L79 HydrophobicContact CD1-CG 4.08Å; L63-L79 HydrophobicContact CD2-CB 3.85Å; L63-L79 HydrophobicContact CG-CB 4.46Å; E75-L79 PolarHBondContact O-N 2.79Å; E75-L79 VanDerWaalsContact O-N 3.16Å; Y76-L79 WeakPolarHBondContact O-CA 3.42Å; Y76-L79 WeakPolarHBondContact O-CB 3.32Å; Y76-L79 PolarHBondContact O-N 3.21Å; W77-L79 VanDerWaalsContact C-N 3.31Å; W77-L79 PolarHBondContact O-N 3.17Å; L79-G81 PolarHBondContact O-N 2.84Å; L79-E82 WeakPolarHBondContact O-CA 3.41Å; L79-E82 WeakPolarHBondContact O-CB 3.3Å; L79-E82 PolarHBondContact O-N 3.19Å; L79-L83 HydrophobicContact CD1-CD1 3.99Å; L79-L83 HydrophobicContact CD1-CD2 4.45Å; L79-L83 HydrophobicContact CD1-CG 3.93Å; L79-L83 HydrophobicContact CD2-CD1 4.32Å; L79-L83 HydrophobicContact CG-CD1 3.79Å; L79-L83 HydrophobicContact CG-CG 4.21Å; L79-L83 WeakPolarHBondContact O-CG 3.44Å; L79-L83 PolarHBondContact O-N 2.92Å
80I84.6Confident82.5Confident34 Ų3471.1 Ų71.117%0.17433%0.33CS..Hα-helixtrans-57.4-40.4176.3-64.1-59000110.6V16 Y76 W77 L83 A84V16-I80 HydrophobicContact CG1-CG1 4.04Å; V16-I80 HydrophobicContact CG1-CG2 4.39Å; Y76-I80 HydrophobicContact CD1-CG1 4.09Å; Y76-I80 HydrophobicContact CE1-CD1 4.09Å; Y76-I80 HydrophobicContact CE1-CG1 3.64Å; Y76-I80 HydrophobicContact CE2-CD1 4Å; Y76-I80 HydrophobicContact CE2-CG1 4.2Å; Y76-I80 WeakPolarHBondContact O-CG1 3.44Å; Y76-I80 PolarHBondContact O-N 3.02Å; W77-I80 PolarHBondContact O-N 3.02Å; I80-L83 HydrophobicContact CD1-CD1 4.17Å; I80-L83 PolarHBondContact O-N 2.97Å; I80-A84 WeakPolarHBondContact O-CB 3.46Å; I80-A84 PolarHBondContact O-N 2.86Å
81G86.1Confident81.9Confident33 Ų3376.6 Ų76.634%0.3435%0.353SS..Hα-helixtrans-61.1-41.4172.200000113.7W77 R78 L79 K85W77-G81 PolarHBondContact O-N 3.23Å; R78-G81 PolarHBondContact O-N 3.41Å; L79-G81 PolarHBondContact O-N 2.84Å; G81-K85 WeakPolarHBondContact O-CG 3.38Å; G81-K85 PolarHBondContact O-N 3.31Å; G81-K85 VanDerWaalsContact O-N 3.16Å
82E81.8Confident81.3Confident85 Ų8580.1 Ų80.140%0.39737%0.372SS..Hα-helixtrans-64.5-43.8173.7-68.7-138.5112.900112.2K59 R78 L79 A84 K85 E86K59-E82 IonicContact NZ-OE2 3.34Å; K59-E82 PolarHBondContact NZ-OE2 2.92Å; R78-E82 PolarHBondContact O-N 3.39Å; L79-E82 WeakPolarHBondContact O-CA 3.41Å; L79-E82 WeakPolarHBondContact O-CB 3.3Å; L79-E82 PolarHBondContact O-N 3.19Å; E82-A84 VanDerWaalsContact C-N 3.34Å; E82-A84 PolarHBondContact O-N 2.9Å; E82-K85 WeakPolarHBondContact O-CB 3.22Å; E82-K85 PolarHBondContact O-N 2.99Å; E82-E86 PolarHBondContact O-N 3.27Å
83L79.6Confident80.3Confident7 Ų780 Ų804%0.03738%0.375CS..Hα-helixtrans-62.9-41.9177.6-69.1166.7000111.1L46 L49 L50 L79 I80 K85 E86 I87L46-L83 HydrophobicContact CD1-CD1 3.43Å; L46-L83 VanDerWaalsContact CD1-CD1 3.43Å; L46-L83 HydrophobicContact CD2-CD1 4.3Å; L46-L83 HydrophobicContact CG-CD1 4.44Å; L49-L83 HydrophobicContact CB-CD2 3.92Å; L50-L83 HydrophobicContact CD1-CD2 4.11Å; L50-L83 HydrophobicContact CD2-CD2 3.98Å; L50-L83 HydrophobicContact CG-CD2 3.92Å; L79-L83 HydrophobicContact CD1-CD1 3.99Å; L79-L83 HydrophobicContact CD1-CD2 4.45Å; L79-L83 HydrophobicContact CD1-CG 3.93Å; L79-L83 HydrophobicContact CD2-CD1 4.32Å; L79-L83 HydrophobicContact CG-CD1 3.79Å; L79-L83 HydrophobicContact CG-CG 4.21Å; L79-L83 WeakPolarHBondContact O-CG 3.44Å; L79-L83 PolarHBondContact O-N 2.92Å; I80-L83 HydrophobicContact CD1-CD1 4.17Å; I80-L83 PolarHBondContact O-N 2.97Å; L83-K85 VanDerWaalsContact C-N 3.3Å; L83-K85 PolarHBondContact O-N 3Å; L83-E86 PolarHBondContact O-N 2.79Å; L83-I87 WeakPolarHBondContact O-CG1 3.41Å; L83-I87 PolarHBondContact O-N 3.12Å
84A83.2Confident79.1Confident55 Ų5584.7 Ų84.746%0.45540%0.396SS..Hα-helixtrans-58.9-40.7174.500000112.1I80 E82 R88I80-A84 WeakPolarHBondContact O-CB 3.46Å; I80-A84 PolarHBondContact O-N 2.86Å; E82-A84 VanDerWaalsContact C-N 3.34Å; E82-A84 PolarHBondContact O-N 2.9Å; A84-R88 PolarHBondContact O-N 3.25Å; A84-R88 VanDerWaalsContact O-N 3.09Å
85K81.7Confident78.2Confident150 Ų15083.5 Ų83.565%0.65239%0.388SS*.Hα-helixtrans-64.5-44.8173.7-71174.2-177.5176.70111.8G81 E82 L83 R88 K89G81-K85 WeakPolarHBondContact O-CG 3.38Å; G81-K85 PolarHBondContact O-N 3.31Å; G81-K85 VanDerWaalsContact O-N 3.16Å; E82-K85 WeakPolarHBondContact O-CB 3.22Å; E82-K85 PolarHBondContact O-N 2.99Å; L83-K85 VanDerWaalsContact C-N 3.3Å; L83-K85 PolarHBondContact O-N 3Å; K85-R88 PolarHBondContact O-N 3.09Å; K85-K89 WeakPolarHBondContact O-CB 3.41Å; K85-K89 PolarHBondContact O-N 3.43Å
86E77.9Confident77.1Confident60 Ų6091.9 Ų91.928%0.2842%0.419SS..Hα-helixtrans-66.1-37.2178.3-76.2-64.7103.200112.4E82 L83 R88 K89 K90E82-E86 PolarHBondContact O-N 3.27Å; L83-E86 PolarHBondContact O-N 2.79Å; E86-R88 PolarHBondContact O-N 3.38Å; E86-K89 PolarHBondContact O-N 3.05Å; E86-K89 WeakPolarHBondContact OE1-CD 3.35Å; E86-K89 IonicContact OE1-NZ 3.2Å; E86-K90 WeakPolarHBondContact O-CB 3.38Å; E86-K90 PolarHBondContact O-N 3.16Å
87I79.3Confident75.7Confident79 Ų79100.7 Ų100.741%0.40546%0.457SS..Hα-helixtrans-56.9-51.3171-70.1164.3000109.7L49 L83 K89 K90 K91L49-I87 HydrophobicContact CD1-CD1 3.67Å; L49-I87 HydrophobicContact CD1-CG1 3.77Å; L49-I87 HydrophobicContact CD2-CB 4.49Å; L49-I87 HydrophobicContact CD2-CD1 4.19Å; L49-I87 HydrophobicContact CD2-CG1 3.33Å; L49-I87 HydrophobicContact CG-CG1 4.2Å; L83-I87 WeakPolarHBondContact O-CG1 3.41Å; L83-I87 PolarHBondContact O-N 3.12Å; I87-K89 VanDerWaalsContact C-N 3.32Å; I87-K89 PolarHBondContact O-N 3.44Å; I87-K90 PolarHBondContact O-N 3.5Å; I87-K91 WeakPolarHBondContact O-CB 3.4Å; I87-K91 PolarHBondContact O-N 2.9Å
88R78.8Confident73.9Confident201 Ų201107 Ų10776%0.75849%0.488SS*.Hα-helixtrans-60-43.9179.6-176.3179.6175.2-175.3-0.7111A84 K85 E86 K91 D92A84-R88 PolarHBondContact O-N 3.25Å; A84-R88 VanDerWaalsContact O-N 3.09Å; K85-R88 PolarHBondContact O-N 3.09Å; E86-R88 PolarHBondContact O-N 3.38Å; R88-K91 PolarHBondContact O-N 2.91Å; R88-D92 WeakPolarHBondContact O-CB 3.44Å; R88-D92 PolarHBondContact O-N 2.89Å
89K76.6Confident73.3Confident123 Ų123104.6 Ų104.654%0.53548%0.483SS..Hα-helixtrans-65.3-44.7178.5-170.3-177.4177.3-172.70112.4K85 E86 I87 K91 D92 L93K85-K89 WeakPolarHBondContact O-CB 3.41Å; K85-K89 PolarHBondContact O-N 3.43Å; E86-K89 PolarHBondContact O-N 3.05Å; E86-K89 WeakPolarHBondContact OE1-CD 3.35Å; E86-K89 IonicContact OE1-NZ 3.2Å; I87-K89 VanDerWaalsContact C-N 3.32Å; I87-K89 PolarHBondContact O-N 3.44Å; K89-K91 VanDerWaalsContact C-N 3.3Å; K89-K91 PolarHBondContact O-N 2.68Å; K89-D92 PolarHBondContact O-N 3.3Å; K89-L93 HydrophobicContact CG-CD1 4.18Å; K89-L93 WeakPolarHBondContact O-CB 3.42Å; K89-L93 WeakPolarHBondContact O-CG 3.48Å; K89-L93 PolarHBondContact O-N 2.98Å
90K71.2Confident72.9Confident53 Ų53110.1 Ų110.123%0.2351%0.508CS..Hα-helixtrans-61.4-38.4173.7-86.4-177.6170.6174.20111.4H48 D52 E86 I87 K94H48-K90 PolarHBondContact O-NZ 3.37Å; D52-K90 VanDerWaalsContact OD2-CE 3.25Å; D52-K90 WeakPolarHBondContact OD2-CE 3.37Å; D52-K90 IonicContact OD2-NZ 3.57Å; D52-K90 PolarHBondContact OD2-NZ 3.31Å; E86-K90 WeakPolarHBondContact O-CB 3.38Å; E86-K90 PolarHBondContact O-N 3.16Å; I87-K90 PolarHBondContact O-N 3.5Å; K90-K94 WeakPolarHBondContact O-CB 3.42Å; K90-K94 WeakPolarHBondContact O-CG 3.45Å; K90-K94 PolarHBondContact O-N 2.81Å
91K71.2Confident72.2Confident145 Ų145114.3 Ų114.363%0.6353%0.527SS*.Hα-helixtrans-66.1-45.3175.8-160.1173.5-177.3177.50111I87 R88 K89 K94 I95I87-K91 WeakPolarHBondContact O-CB 3.4Å; I87-K91 PolarHBondContact O-N 2.9Å; R88-K91 PolarHBondContact O-N 2.91Å; K89-K91 VanDerWaalsContact C-N 3.3Å; K89-K91 PolarHBondContact O-N 2.68Å; K91-K94 PolarHBondContact O-N 3.42Å; K91-I95 HydrophobicContact CG-CD1 4.21Å; K91-I95 WeakPolarHBondContact O-CD1 3.48Å; K91-I95 VanDerWaalsContact O-CG1 3.23Å; K91-I95 WeakPolarHBondContact O-CG1 3.5Å; K91-I95 PolarHBondContact O-N 2.9Å
92D73.9Confident71.4Confident75 Ų75119.1 Ų119.140%0.40154%0.538SS..Hα-helixtrans-61.8-43.9176.5-162.5-93.1000112.4R88 K89 K94 I95 R96R88-D92 WeakPolarHBondContact O-CB 3.44Å; R88-D92 PolarHBondContact O-N 2.89Å; K89-D92 PolarHBondContact O-N 3.3Å; D92-K94 VanDerWaalsContact C-N 3.33Å; D92-K94 PolarHBondContact O-N 3.26Å; D92-I95 PolarHBondContact O-N 2.9Å; D92-R96 WeakPolarHBondContact O-CG 3.45Å; D92-R96 PolarHBondContact O-N 3.19Å; D92-R96 WeakPolarHBondContact OD1-CD 3.34Å; D92-R96 IonicContact OD1-CZ 2.69Å; D92-R96 IonicContact OD1-NE 3.49Å; D92-R96 PolarHBondContact OD1-NE 3.28Å
93L63.9Low70.7Confident89 Ų89121.2 Ų121.247%0.46655%0.546SS..Hα-helixtrans-63.5-36.1175.5-76.5164000113K89 K97K89-L93 HydrophobicContact CG-CD1 4.18Å; K89-L93 WeakPolarHBondContact O-CB 3.42Å; K89-L93 WeakPolarHBondContact O-CG 3.48Å; K89-L93 PolarHBondContact O-N 2.98Å; L93-K97 WeakPolarHBondContact O-CB 3.23Å; L93-K97 WeakPolarHBondContact O-CG 3.46Å; L93-K97 PolarHBondContact O-N 3.39Å
94K60.8Low70.1Confident160 Ų160128.8 Ų128.870%0.69658%0.58SS**Hα-helixtrans-71.6-33.3174.6-79.1-178.3177.5-175.50112.3K90 K91 D92K90-K94 WeakPolarHBondContact O-CB 3.42Å; K90-K94 WeakPolarHBondContact O-CG 3.45Å; K90-K94 PolarHBondContact O-N 2.81Å; K91-K94 PolarHBondContact O-N 3.42Å; D92-K94 VanDerWaalsContact C-N 3.33Å; D92-K94 PolarHBondContact O-N 3.26Å
95I66.3Low69.2Low107 Ų107134.1 Ų134.155%0.54959%0.589SS.*Hα-helixtrans-70.6-42175.8-68161.5000110.4K91 D92 K97 K98K91-I95 HydrophobicContact CG-CD1 4.21Å; K91-I95 WeakPolarHBondContact O-CD1 3.48Å; K91-I95 VanDerWaalsContact O-CG1 3.23Å; K91-I95 WeakPolarHBondContact O-CG1 3.5Å; K91-I95 PolarHBondContact O-N 2.9Å; D92-I95 PolarHBondContact O-N 2.9Å; I95-K97 VanDerWaalsContact C-N 3.31Å; I95-K97 PolarHBondContact O-N 3.38Å; I95-K98 PolarHBondContact O-N 3.2Å
96R61.5Low68.3Low198 Ų198132.8 Ų132.875%0.74758%0.584SS**Hα-helixtrans-71.4-18179.1-75178.2170.7-161.3-4.3115.1D92D92-R96 WeakPolarHBondContact O-CG 3.45Å; D92-R96 PolarHBondContact O-N 3.19Å; D92-R96 WeakPolarHBondContact OD1-CD 3.34Å; D92-R96 IonicContact OD1-CZ 2.69Å; D92-R96 IonicContact OD1-NE 3.49Å; D92-R96 PolarHBondContact OD1-NE 3.28Å
97K57.7Low67.5Low191 Ų191138.9 Ų138.983%0.8361%0.61SS**THydrogen-bonded Turntrans-94.72.2177.2-78.4-172.2174.8-175.60113.5L93 I95L93-K97 WeakPolarHBondContact O-CB 3.23Å; L93-K97 WeakPolarHBondContact O-CG 3.46Å; L93-K97 PolarHBondContact O-N 3.39Å; I95-K97 VanDerWaalsContact C-N 3.31Å; I95-K97 PolarHBondContact O-N 3.38Å
98K48.4Very low66.4Low246 Ų246144.4 Ų144.4100%1.0763%0.628SS**  trans-107.70178.2-127-175.3-180-170.90109.5I95I95-K98 PolarHBondContact O-N 3.2Å

Retrieved 98 of 98 residues in 77.5 ms (Link to these results)

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