A0A096N601_PAPAN Loading...

Protein S100-A3

Binds both calcium and zinc. May be involved in calcium-dependent cuticle cell differentiation, hair shaft and hair cuticular barrier formation.

AlphaFold DB (A0A2K5ZH06), UniProt , Accession A0A096N601, Species PAPAN (Papio anubis, Olive baboon), Gene S100A3, Length 101 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
1M71.6Confident91.9Very high238 Ų238105.3 Ų105.3100%1.17258%0.583SS**  0130.90-75.6-177.117200107.3
2A83.6Confident92.2Very high54 Ų54101 Ų10145%0.44656%0.557SS.*  trans-66.2145.2174.900000109.9E6 Q7A2-E6 WeakPolarHBondContact CA-OE2 3.05Å; A2-Q7 HydrophobicContact CB-CG 3.79Å
3R96.6Very high92.4Very high176 Ų17697.9 Ų97.966%0.66454%0.543SS*.  trans-75.7152.3178-60.7-68.5-179.7159.3-1.5110L5 E6 Q7R3-L5 PolarHBondContact O-N 3.01Å; R3-E6 HydrophobicContact CB-CB 4.42Å; R3-E6 HydrophobicContact CB-CG 4.02Å; R3-E6 PolarHBondContact N-OE2 3.12Å; R3-E6 WeakPolarHBondContact O-CB 3.41Å; R3-E6 PolarHBondContact O-N 2.94Å; R3-Q7 PolarHBondContact O-N 2.7Å
4P95.3Very high92.5Very high102 Ų10296.4 Ų96.466%0.66254%0.541SS*.Hα-helixtrans-54.8-39.1-179.8-2734.8000113.4Q7 A8P4-Q7 PolarHBondContact O-N 3.29Å; P4-A8 PolarHBondContact O-N 2.75Å
5L94.8Very high92.7Very high131 Ų13191.7 Ų91.769%0.68652%0.516SS*.Hα-helixtrans-69.3-38.6177.9-17560.7000112.6R3 Q7 A8 V9R3-L5 PolarHBondContact O-N 3.01Å; L5-Q7 VanDerWaalsContact C-N 3.28Å; L5-Q7 PolarHBondContact O-N 2.8Å; L5-A8 PolarHBondContact O-N 3.28Å; L5-V9 HydrophobicContact CD1-CG2 4.28Å; L5-V9 HydrophobicContact CG-CG2 4.49Å; L5-V9 WeakPolarHBondContact O-CG2 3.44Å; L5-V9 PolarHBondContact O-N 3.25Å
6E93.9Very high92.7Very high115 Ų11586.8 Ų86.854%0.53749%0.487SS..Hα-helixtrans-61.2-41.1175.1-66.6167.9174.800110.6A2 R3 A10A2-E6 WeakPolarHBondContact CA-OE2 3.05Å; R3-E6 HydrophobicContact CB-CB 4.42Å; R3-E6 HydrophobicContact CB-CG 4.02Å; R3-E6 PolarHBondContact N-OE2 3.12Å; R3-E6 WeakPolarHBondContact O-CB 3.41Å; R3-E6 PolarHBondContact O-N 2.94Å; E6-A10 VanDerWaalsContact O-CB 3.31Å; E6-A10 WeakPolarHBondContact O-CB 3.47Å; E6-A10 PolarHBondContact O-N 3.47Å
7Q95.9Very high92.7Very high115 Ų11590 Ų9054%0.53750%0.497SS..Hα-helixtrans-67.1-41.5177.2-66.7175.7-41.300112.1A2 R3 P4 L5 A10 A11A2-Q7 HydrophobicContact CB-CG 3.79Å; R3-Q7 PolarHBondContact O-N 2.7Å; P4-Q7 PolarHBondContact O-N 3.29Å; L5-Q7 VanDerWaalsContact C-N 3.28Å; L5-Q7 PolarHBondContact O-N 2.8Å; Q7-A10 PolarHBondContact O-N 2.87Å; Q7-A11 WeakPolarHBondContact O-CB 3.4Å; Q7-A11 PolarHBondContact O-N 2.97Å
8A94.4Very high92.7Very high47 Ų4791 Ų9139%0.38850%0.498SS..Hα-helixtrans-64.7-45.3177.800000112P4 L5 A10 A11 I12P4-A8 PolarHBondContact O-N 2.75Å; L5-A8 PolarHBondContact O-N 3.28Å; A8-A10 VanDerWaalsContact C-N 3.35Å; A8-A11 WeakPolarHBondContact O-CB 3.31Å; A8-A11 PolarHBondContact O-N 3Å; A8-I12 WeakPolarHBondContact O-CG1 3.34Å; A8-I12 PolarHBondContact O-N 2.81Å
9V94.8Very high92.7Very high78 Ų7886.3 Ų86.347%0.47347%0.472SS..Hα-helixtrans-64.5-41.8177.2175.20000110.8L5 A11 I12 V13L5-V9 HydrophobicContact CD1-CG2 4.28Å; L5-V9 HydrophobicContact CG-CG2 4.49Å; L5-V9 WeakPolarHBondContact O-CG2 3.44Å; L5-V9 PolarHBondContact O-N 3.25Å; V9-A11 VanDerWaalsContact C-N 3.31Å; V9-A11 PolarHBondContact O-N 3.29Å; V9-I12 PolarHBondContact O-N 3.36Å; V9-V13 WeakPolarHBondContact O-CG2 3.48Å; V9-V13 PolarHBondContact O-N 2.8Å; V9-V13 VanDerWaalsContact O-N 3.1Å
10A94.6Very high92.5Very high51 Ų5182.3 Ų82.342%0.42145%0.451SS..Hα-helixtrans-60.3-41.5174.400000111.8E6 Q7 A8 V13 C14E6-A10 VanDerWaalsContact O-CB 3.31Å; E6-A10 WeakPolarHBondContact O-CB 3.47Å; E6-A10 PolarHBondContact O-N 3.47Å; Q7-A10 PolarHBondContact O-N 2.87Å; A8-A10 VanDerWaalsContact C-N 3.35Å; A10-V13 PolarHBondContact O-N 3.01Å; A10-C14 WeakPolarHBondContact O-CB 3.13Å; A10-C14 PolarHBondContact O-N 2.74Å; A10-C14 PolarHBondContact O-SG 2.94Å
11A95.9Very high91.9Very high51 Ų5180.5 Ų80.542%0.42145%0.451SS..Hα-helixtrans-62.3-45.2176.800000112.1Q7 A8 V9 V13 C14 T15Q7-A11 WeakPolarHBondContact O-CB 3.4Å; Q7-A11 PolarHBondContact O-N 2.97Å; A8-A11 WeakPolarHBondContact O-CB 3.31Å; A8-A11 PolarHBondContact O-N 3Å; V9-A11 VanDerWaalsContact C-N 3.31Å; V9-A11 PolarHBondContact O-N 3.29Å; A11-V13 VanDerWaalsContact C-N 3.29Å; A11-V13 PolarHBondContact O-N 2.9Å; A11-C14 PolarHBondContact O-N 3.13Å; A11-C14 VanDerWaalsContact O-N 3.17Å; A11-T15 PolarHBondContact O-N 2.84Å; A11-T15 PolarHBondContact O-OG1 3.33Å; A11-T15 VanDerWaalsContact O-OG1 3.1Å
12I94.7Very high92.4Very high54 Ų5474.8 Ų74.828%0.27742%0.417SS..Hα-helixtrans-57.2-43.6176.2-67.6166.7000111A8 V9 F16 F72 Y75 V76 L79A8-I12 WeakPolarHBondContact O-CG1 3.34Å; A8-I12 PolarHBondContact O-N 2.81Å; V9-I12 PolarHBondContact O-N 3.36Å; I12-F16 PolarHBondContact O-N 2.95Å; I12-F72 HydrophobicContact CG2-CE2 4.31Å; I12-F72 HydrophobicContact CG2-CZ 4.33Å; I12-Y75 HydrophobicContact CG2-CE1 3.82Å; I12-V76 HydrophobicContact CG2-CG2 4.01Å; I12-L79 HydrophobicContact CD1-CD1 4.43Å; I12-L79 HydrophobicContact CG1-CD1 4.22Å; I12-L79 HydrophobicContact CG2-CD1 3.81Å
13V94.9Very high91.8Very high61 Ų6176.2 Ų76.237%0.3742%0.423SS..Hα-helixtrans-67-43.7177.1175.60000111.4V9 A10 A11 F16 Q17 F72V9-V13 WeakPolarHBondContact O-CG2 3.48Å; V9-V13 PolarHBondContact O-N 2.8Å; V9-V13 VanDerWaalsContact O-N 3.1Å; A10-V13 PolarHBondContact O-N 3.01Å; A11-V13 VanDerWaalsContact C-N 3.29Å; A11-V13 PolarHBondContact O-N 2.9Å; V13-F16 PolarHBondContact O-N 2.84Å; V13-Q17 WeakPolarHBondContact O-CB 3.41Å; V13-Q17 PolarHBondContact O-N 3Å; V13-F72 HydrophobicContact CG2-CE1 4.47Å; V13-F72 HydrophobicContact CG2-CE2 4.08Å; V13-F72 HydrophobicContact CG2-CZ 3.62Å
14C94.6Very high90.8Very high76 Ų7671.5 Ų71.551%0.51443%0.428SS..Hα-helixtrans-61.3-44.9178.5-73.90000111.7A10 A11 Q17 E18A10-C14 WeakPolarHBondContact O-CB 3.13Å; A10-C14 PolarHBondContact O-N 2.74Å; A10-C14 PolarHBondContact O-SG 2.94Å; A11-C14 PolarHBondContact O-N 3.13Å; A11-C14 VanDerWaalsContact O-N 3.17Å; C14-Q17 PolarHBondContact O-N 3.44Å; C14-E18 PolarHBondContact O-N 2.78Å
15T94.4Very high90.4Very high27 Ų2770.1 Ų70.117%0.16642%0.415CS..Hα-helixtrans-61.2-47.9175.1-57.20000110.4A11 Q17 E18 Y19 L37 E41A11-T15 PolarHBondContact O-N 2.84Å; A11-T15 PolarHBondContact O-OG1 3.33Å; A11-T15 VanDerWaalsContact O-OG1 3.1Å; T15-Q17 VanDerWaalsContact C-N 3.31Å; T15-Q17 PolarHBondContact O-N 3.23Å; T15-E18 PolarHBondContact O-N 3.1Å; T15-Y19 HydrophobicContact CG2-CD2 4.34Å; T15-Y19 HydrophobicContact CG2-CE2 4.26Å; T15-Y19 VanDerWaalsContact O-CD2 3.3Å; T15-Y19 WeakPolarHBondContact O-CD2 3.31Å; T15-Y19 PolarHBondContact O-N 2.86Å; T15-L37 HydrophobicContact CG2-CD1 4.11Å; T15-L37 HydrophobicContact CG2-CG 4.12Å; T15-E41 HydrophobicContact CG2-CB 4.43Å; T15-E41 HydrophobicContact CG2-CG 3.72Å
16F93.2Very high90.1Very high13 Ų1370 Ų706%0.05741%0.409CS..Hα-helixtrans-56.7-46.2176.3-176.1-92.2000111.9I12 V13 E18 Y19 A20 Y27 L29 F72 Y75I12-F16 PolarHBondContact O-N 2.95Å; V13-F16 PolarHBondContact O-N 2.84Å; F16-E18 VanDerWaalsContact C-N 3.31Å; F16-E18 PolarHBondContact O-N 3.26Å; F16-Y19 PolarHBondContact O-N 3.48Å; F16-A20 HydrophobicContact CD1-CB 3.75Å; F16-A20 HydrophobicContact CE1-CB 3.46Å; F16-A20 VanDerWaalsContact CE1-CB 3.46Å; F16-A20 HydrophobicContact CG-CB 4.41Å; F16-A20 HydrophobicContact CZ-CB 3.92Å; F16-A20 WeakPolarHBondContact O-CB 3.34Å; F16-A20 PolarHBondContact O-N 2.82Å; F16-Y27 WeakPolarHBondContact CZ-O 3.23Å; F16-L29 HydrophobicContact CD2-CD1 3.61Å; F16-L29 HydrophobicContact CD2-CG 4.01Å; F16-L29 HydrophobicContact CE2-CD1 3.5Å; F16-L29 HydrophobicContact CE2-CG 3.57Å; F16-L29 HydrophobicContact CZ-CG 4.12Å; F16-F72 HydrophobicContact CB-CD2 3.94Å; F16-F72 HydrophobicContact CB-CE2 4Å; F16-F72 AromaticContact CD1-CD2 3.83Å; F16-F72 HydrophobicContact CD1-CD2 3.83Å; F16-F72 AromaticContact CD2-CD2 3.88Å; F16-F72 HydrophobicContact CD2-CD2 3.88Å; F16-F72 HydrophobicContact CE1-CB 4.23Å; F16-F72 HydrophobicContact CE1-CD2 4.28Å; F16-F72 HydrophobicContact CE2-CB 4.36Å; F16-F72 HydrophobicContact CE2-CD2 4.3Å; F16-F72 AromaticContact CG-CD2 3.61Å; F16-F72 HydrophobicContact CG-CD2 3.61Å; F16-F72 HydrophobicContact CG-CE2 4.19Å; F16-F72 HydrophobicContact CZ-CB 4.09Å; F16-F72 HydrophobicContact CZ-CD2 4.49Å; F16-Y75 HydrophobicContact CB-CD1 4.17Å; F16-Y75 HydrophobicContact CB-CE1 3.96Å; F16-Y75 AromaticContact CD2-CD1 3.55Å; F16-Y75 HydrophobicContact CD2-CD1 3.55Å; F16-Y75 HydrophobicContact CD2-CD2 4.33Å; F16-Y75 HydrophobicContact CD2-CE1 4.1Å; F16-Y75 AromaticContact CD2-CG 3.68Å; F16-Y75 HydrophobicContact CD2-CG 3.68Å; F16-Y75 HydrophobicContact CE2-CD1 4.38Å; F16-Y75 HydrophobicContact CE2-CG 4.18Å; F16-Y75 HydrophobicContact CG-CD1 4.26Å
17Q92.7Very high90Very high141 Ų14171.5 Ų71.566%0.65941%0.411SS*.Hα-helixtrans-65.8-29.8-179.8-174.5-179.5-5.500113.6V13 C14 T15 Y19V13-Q17 WeakPolarHBondContact O-CB 3.41Å; V13-Q17 PolarHBondContact O-N 3Å; C14-Q17 PolarHBondContact O-N 3.44Å; T15-Q17 VanDerWaalsContact C-N 3.31Å; T15-Q17 PolarHBondContact O-N 3.23Å; Q17-Y19 VanDerWaalsContact C-N 3.27Å; Q17-Y19 PolarHBondContact O-N 3.33Å
18E92.9Very high89.8Confident108 Ų10868.3 Ų68.351%0.50540%0.395SS..Hα-helixtrans-66.3-32.3177.4177.4172.3175.600112.3C14 T15 F16 R22C14-E18 PolarHBondContact O-N 2.78Å; T15-E18 PolarHBondContact O-N 3.1Å; F16-E18 VanDerWaalsContact C-N 3.31Å; F16-E18 PolarHBondContact O-N 3.26Å; E18-R22 PolarHBondContact O-NE 2.87Å; E18-R22 PolarHBondContact O-NH2 3.32Å; E18-R22 IonicContact OE1-NH2 2.96Å
19Y93Very high89.6Confident2 Ų266 Ų661%0.00838%0.377CS..Hα-helixtrans-96.5-43.2-179.8-71.7-92.4000111.9T15 F16 Q17 G21 R22 E33 E36 L37 N40 E41T15-Y19 HydrophobicContact CG2-CD2 4.34Å; T15-Y19 HydrophobicContact CG2-CE2 4.26Å; T15-Y19 VanDerWaalsContact O-CD2 3.3Å; T15-Y19 WeakPolarHBondContact O-CD2 3.31Å; T15-Y19 PolarHBondContact O-N 2.86Å; F16-Y19 PolarHBondContact O-N 3.48Å; Q17-Y19 VanDerWaalsContact C-N 3.27Å; Q17-Y19 PolarHBondContact O-N 3.33Å; Y19-G21 PolarHBondContact O-N 3.3Å; Y19-R22 WeakPolarHBondContact O-CG 3.47Å; Y19-R22 PolarHBondContact O-N 3.34Å; Y19-E33 WeakPolarHBondContact CD1-O 3.23Å; Y19-E36 HydrophobicContact CD1-CB 4.23Å; Y19-E36 HydrophobicContact CE1-CB 3.84Å; Y19-E36 HydrophobicContact CE1-CG 3.85Å; Y19-L37 HydrophobicContact CD1-CB 3.81Å; Y19-L37 HydrophobicContact CD2-CB 3.98Å; Y19-L37 HydrophobicContact CD2-CD1 3.87Å; Y19-L37 HydrophobicContact CD2-CG 3.88Å; Y19-L37 VanDerWaalsContact CE1-CA 3.45Å; Y19-L37 HydrophobicContact CE1-CB 3.92Å; Y19-L37 VanDerWaalsContact CE1-N 3.29Å; Y19-L37 HydrophobicContact CE2-CB 4.11Å; Y19-L37 HydrophobicContact CE2-CD1 4.48Å; Y19-L37 HydrophobicContact CE2-CG 4.02Å; Y19-L37 HydrophobicContact CG-CB 3.83Å; Y19-L37 HydrophobicContact CG-CD1 4.06Å; Y19-L37 HydrophobicContact CG-CG 4.18Å; Y19-N40 VanDerWaalsContact OH-CB 3.3Å; Y19-N40 WeakPolarHBondContact OH-CB 3.08Å; Y19-N40 PolarHBondContact OH-ND2 3.04Å; Y19-E41 HydrophobicContact CE2-CG 3.94Å; Y19-E41 PolarHBondContact OH-OE1 3.19Å
20A87.3Confident89.2Confident6 Ų663.9 Ų63.95%0.0537%0.365CS..THydrogen-bonded Turntrans-70.4113.7179.600000110.1F16 K26 L29F16-A20 HydrophobicContact CD1-CB 3.75Å; F16-A20 HydrophobicContact CE1-CB 3.46Å; F16-A20 VanDerWaalsContact CE1-CB 3.46Å; F16-A20 HydrophobicContact CG-CB 4.41Å; F16-A20 HydrophobicContact CZ-CB 3.92Å; F16-A20 WeakPolarHBondContact O-CB 3.34Å; F16-A20 PolarHBondContact O-N 2.82Å; A20-K26 WeakPolarHBondContact CB-O 3.36Å; A20-L29 HydrophobicContact CB-CD2 3.79Å; A20-L29 HydrophobicContact CB-CG 4.29Å; A20-L29 VanDerWaalsContact N-CD2 3.34Å
21G80.6Confident88.5Confident45 Ų4565.5 Ų65.546%0.46436%0.364SS..THydrogen-bonded Turntrans1115.5-178.500000114.3Y19 C23Y19-G21 PolarHBondContact O-N 3.3Å; G21-C23 VanDerWaalsContact C-N 3.3Å
22R82.9Confident87.9Confident117 Ų11766.5 Ų66.544%0.44237%0.372SS..SBendtrans-73.1-29.8164.3-62.7176.6-178.4-161.80.6110.4E18 Y19 E33 E36E18-R22 PolarHBondContact O-NE 2.87Å; E18-R22 PolarHBondContact O-NH2 3.32Å; E18-R22 IonicContact OE1-NH2 2.96Å; Y19-R22 WeakPolarHBondContact O-CG 3.47Å; Y19-R22 PolarHBondContact O-N 3.34Å; R22-E33 WeakPolarHBondContact CA-OE1 3.5Å; R22-E33 HydrophobicContact CB-CG 4.25Å; R22-E33 WeakPolarHBondContact CB-OE1 3.44Å; R22-E33 PolarHBondContact N-OE1 2.9Å; R22-E36 IonicContact CZ-OE1 2.75Å; R22-E36 IonicContact NH1-OE1 3.68Å; R22-E36 PolarHBondContact NH1-OE1 3.32Å; R22-E36 IonicContact NH1-OE2 3.9Å; R22-E36 PolarHBondContact NH1-OE2 3.3Å
23C69.8Low87.6Confident85 Ų8564.2 Ų64.257%0.57436%0.36SS*.SBendtrans-143.4126.3175.1-1500000111.2G21 E33G21-C23 VanDerWaalsContact C-N 3.3Å; C23-E33 PolarHBondContact N-OE1 2.87Å
24G76.4Confident87.1Confident76 Ų7661.6 Ų61.678%0.78434%0.344SS*.SBendtrans78.9-130.9171.500000114.9
25D85.6Confident86.4Confident73 Ų7361.1 Ų61.139%0.3933%0.333SS..  trans-82.8122.3-176.2-169.9-21.4000111.3Y27 K28D25-Y27 PolarHBondContact O-N 2.94Å; D25-Y27 WeakPolarHBondContact OD1-CD2 3.39Å; D25-Y27 PolarHBondContact OD1-N 3.17Å; D25-K28 HydrophobicContact CB-CB 4.46Å; D25-K28 PolarHBondContact O-N 3.39Å
26K89.9Confident86Confident128 Ų12863.3 Ų63.356%0.55734%0.341SS*.THydrogen-bonded Turntrans-62.3-9178.563.3170.8174.4162.40115.3A20A20-K26 WeakPolarHBondContact CB-O 3.36Å
27Y91.8Very high85.8Confident148 Ų14862.7 Ų62.758%0.5834%0.339SS*.THydrogen-bonded Turntrans-101.93.5176.4-58.3-62.7000113.4F16 D25F16-Y27 WeakPolarHBondContact CZ-O 3.23Å; D25-Y27 PolarHBondContact O-N 2.94Å; D25-Y27 WeakPolarHBondContact OD1-CD2 3.39Å; D25-Y27 PolarHBondContact OD1-N 3.17Å
28K90.9Very high85.2Confident47 Ų4756.2 Ų56.220%0.20431%0.308CS..EExtended strand (participates in β ladder)trans-134.4155.7179.1-60.6-171.1175.7-167.50110.7D25 D67 E69 V70D25-K28 HydrophobicContact CB-CB 4.46Å; D25-K28 PolarHBondContact O-N 3.39Å; K28-D67 IonicContact NZ-OD2 2.71Å; K28-D67 PolarHBondContact NZ-OD2 2.82Å; K28-E69 HydrophobicContact CB-CB 4.12Å; K28-E69 HydrophobicContact CD-CB 3.62Å; K28-E69 HydrophobicContact CD-CG 4.21Å; K28-E69 WeakPolarHBondContact CD-OE2 3.19Å; K28-E69 WeakPolarHBondContact CE-OE2 3.44Å; K28-E69 HydrophobicContact CG-CB 4.48Å; K28-E69 IonicContact NZ-OE2 2.7Å; K28-E69 PolarHBondContact NZ-OE2 3.19Å; K28-V70 CarbonylContact C-O 3.52Å; K28-V70 VanDerWaalsContact CA-O 3.31Å; K28-V70 WeakPolarHBondContact CA-O 3.39Å
29L90.1Very high84.6Confident0 Ų054.8 Ų54.80%030%0.302CS..EExtended strand (participates in β ladder)trans-105.2130169.9-66.1168000108.8F16 A20 E33 L37 E69 V70 Y75F16-L29 HydrophobicContact CD2-CD1 3.61Å; F16-L29 HydrophobicContact CD2-CG 4.01Å; F16-L29 HydrophobicContact CE2-CD1 3.5Å; F16-L29 HydrophobicContact CE2-CG 3.57Å; F16-L29 HydrophobicContact CZ-CG 4.12Å; A20-L29 HydrophobicContact CB-CD2 3.79Å; A20-L29 HydrophobicContact CB-CG 4.29Å; A20-L29 VanDerWaalsContact N-CD2 3.34Å; L29-E33 WeakPolarHBondContact CA-OE2 3.31Å; L29-E33 HydrophobicContact CB-CB 4.48Å; L29-E33 HydrophobicContact CD2-CB 3.83Å; L29-L37 HydrophobicContact CD1-CD1 4.09Å; L29-E69 CarbonylContact O-C 3.57Å; L29-E69 WeakPolarHBondContact O-CA 3.5Å; L29-V70 HydrophobicContact CB-CB 4.29Å; L29-V70 PolarHBondContact N-O 3.24Å; L29-V70 PolarHBondContact O-N 3.27Å; L29-Y75 HydrophobicContact CD1-CD2 4.11Å
30C87.1Confident84.2Confident33 Ų3359.1 Ų59.122%0.22333%0.325CS..EExtended strand (participates in β ladder)trans-78167.1163.772.70000110.5A32 E33 L34C30-A32 PolarHBondContact O-N 2.89Å; C30-E33 PolarHBondContact N-OE2 3.35Å; C30-E33 PolarHBondContact O-N 3.47Å; C30-E33 VanDerWaalsContact O-N 3.17Å; C30-E33 VanDerWaalsContact SG-CD 3.59Å; C30-E33 VanDerWaalsContact SG-CG 3.57Å; C30-E33 PolarHBondContact SG-OE2 3.04Å; C30-L34 PolarHBondContact O-N 3.47Å
31Q79.5Confident84.3Confident85 Ų8563.2 Ų63.240%0.39734%0.343SS..Hα-helixtrans-56.5-35.5-179.5-169.6178.125.700113.7K35 N56 M59Q31-K35 WeakPolarHBondContact O-CB 3.41Å; Q31-K35 PolarHBondContact O-N 3.32Å; Q31-N56 PolarHBondContact NE2-OD1 3.06Å; Q31-M59 HydrophobicContact CB-CE 4.2Å; Q31-M59 HydrophobicContact CB-SD 4.06Å; Q31-M59 HydrophobicContact CG-CG 4.21Å; Q31-M59 HydrophobicContact CG-SD 4.11Å
32A83.2Confident84.2Confident71 Ų7162.6 Ų62.659%0.58733%0.329SS*.Hα-helixtrans-69.3-45.1178.900000111.9C30 L34 K35 E36C30-A32 PolarHBondContact O-N 2.89Å; A32-L34 VanDerWaalsContact C-N 3.35Å; A32-K35 PolarHBondContact O-N 3.48Å; A32-E36 PolarHBondContact O-N 3.28Å; A32-E36 VanDerWaalsContact O-N 3.07Å
33E88.7Confident83.8Confident6 Ų659.6 Ų59.63%0.02833%0.329CS..Hα-helixtrans-63.5-43177.6-70.7164.5147.500111Y19 R22 C23 L29 C30 K35 E36 L37Y19-E33 WeakPolarHBondContact CD1-O 3.23Å; R22-E33 WeakPolarHBondContact CA-OE1 3.5Å; R22-E33 HydrophobicContact CB-CG 4.25Å; R22-E33 WeakPolarHBondContact CB-OE1 3.44Å; R22-E33 PolarHBondContact N-OE1 2.9Å; C23-E33 PolarHBondContact N-OE1 2.87Å; L29-E33 WeakPolarHBondContact CA-OE2 3.31Å; L29-E33 HydrophobicContact CB-CB 4.48Å; L29-E33 HydrophobicContact CD2-CB 3.83Å; C30-E33 PolarHBondContact N-OE2 3.35Å; C30-E33 PolarHBondContact O-N 3.47Å; C30-E33 VanDerWaalsContact O-N 3.17Å; C30-E33 VanDerWaalsContact SG-CD 3.59Å; C30-E33 VanDerWaalsContact SG-CG 3.57Å; C30-E33 PolarHBondContact SG-OE2 3.04Å; E33-K35 PolarHBondContact O-N 2.89Å; E33-E36 PolarHBondContact O-N 2.7Å; E33-L37 WeakPolarHBondContact O-CB 3.3Å; E33-L37 PolarHBondContact O-N 3.2Å
34L83.9Confident84Confident6 Ų661.7 Ų61.73%0.03134%0.34CS..Hα-helixtrans-60-47175.9174.970.9000112C30 A32 E36 L37 L38 M59 L62C30-L34 PolarHBondContact O-N 3.47Å; A32-L34 VanDerWaalsContact C-N 3.35Å; L34-E36 VanDerWaalsContact C-N 3.26Å; L34-E36 PolarHBondContact O-N 2.76Å; L34-L37 PolarHBondContact O-N 3.27Å; L34-L38 HydrophobicContact CD1-CD1 4.15Å; L34-L38 HydrophobicContact CD1-CG 4.15Å; L34-L38 HydrophobicContact CG-CD1 4.12Å; L34-L38 HydrophobicContact CG-CG 4.42Å; L34-L38 WeakPolarHBondContact O-CG 3.32Å; L34-L38 PolarHBondContact O-N 3.43Å; L34-M59 HydrophobicContact CD2-CB 4.42Å; L34-M59 HydrophobicContact CD2-SD 3.54Å; L34-M59 VanDerWaalsContact CD2-SD 3.54Å; L34-L62 HydrophobicContact CD1-CD1 3.19Å; L34-L62 HydrophobicContact CD2-CD1 3.23Å; L34-L62 HydrophobicContact CD2-CG 4.18Å; L34-L62 HydrophobicContact CG-CD1 3.73Å
35K79.6Confident83.6Confident67 Ų6763 Ų6329%0.29132%0.321SS..Hα-helixtrans-57.1-45.5178.2177.9178.7178.4-177.90110.4Q31 A32 E33 Q39 Y55Q31-K35 WeakPolarHBondContact O-CB 3.41Å; Q31-K35 PolarHBondContact O-N 3.32Å; A32-K35 PolarHBondContact O-N 3.48Å; E33-K35 PolarHBondContact O-N 2.89Å; K35-Q39 WeakPolarHBondContact O-CB 3.31Å; K35-Q39 WeakPolarHBondContact O-CG 3.42Å; K35-Q39 PolarHBondContact O-N 2.78Å; K35-Y55 HydrophobicContact CB-CD1 4.27Å; K35-Y55 HydrophobicContact CD-CD2 4.43Å; K35-Y55 HydrophobicContact CD-CG 4.45Å; K35-Y55 HydrophobicContact CG-CD1 3.87Å; K35-Y55 HydrophobicContact CG-CD2 4.47Å; K35-Y55 HydrophobicContact CG-CE1 3.87Å; K35-Y55 HydrophobicContact CG-CE2 4.45Å; K35-Y55 HydrophobicContact CG-CG 4.2Å
36E86.3Confident82.2Confident72 Ų7260.5 Ų60.534%0.33631%0.309SS..Hα-helixtrans-64.9-41.8178.8-160-168158.200112.1Y19 R22 A32 E33 L34 Q39 N40Y19-E36 HydrophobicContact CD1-CB 4.23Å; Y19-E36 HydrophobicContact CE1-CB 3.84Å; Y19-E36 HydrophobicContact CE1-CG 3.85Å; R22-E36 IonicContact CZ-OE1 2.75Å; R22-E36 IonicContact NH1-OE1 3.68Å; R22-E36 PolarHBondContact NH1-OE1 3.32Å; R22-E36 IonicContact NH1-OE2 3.9Å; R22-E36 PolarHBondContact NH1-OE2 3.3Å; A32-E36 PolarHBondContact O-N 3.28Å; A32-E36 VanDerWaalsContact O-N 3.07Å; E33-E36 PolarHBondContact O-N 2.7Å; L34-E36 VanDerWaalsContact C-N 3.26Å; L34-E36 PolarHBondContact O-N 2.76Å; E36-Q39 PolarHBondContact O-N 2.97Å; E36-N40 WeakPolarHBondContact O-CB 3.33Å; E36-N40 PolarHBondContact O-N 2.89Å; E36-N40 PolarHBondContact O-ND2 2.77Å
37L89.2Confident80.3Confident0 Ų058.6 Ų58.60%031%0.309CS..Hα-helixtrans-58.7-52.8176-173.6161.8000110.8T15 Y19 L29 E33 L34 Q39 N40 E41 Y75T15-L37 HydrophobicContact CG2-CD1 4.11Å; T15-L37 HydrophobicContact CG2-CG 4.12Å; Y19-L37 HydrophobicContact CD1-CB 3.81Å; Y19-L37 HydrophobicContact CD2-CB 3.98Å; Y19-L37 HydrophobicContact CD2-CD1 3.87Å; Y19-L37 HydrophobicContact CD2-CG 3.88Å; Y19-L37 VanDerWaalsContact CE1-CA 3.45Å; Y19-L37 HydrophobicContact CE1-CB 3.92Å; Y19-L37 VanDerWaalsContact CE1-N 3.29Å; Y19-L37 HydrophobicContact CE2-CB 4.11Å; Y19-L37 HydrophobicContact CE2-CD1 4.48Å; Y19-L37 HydrophobicContact CE2-CG 4.02Å; Y19-L37 HydrophobicContact CG-CB 3.83Å; Y19-L37 HydrophobicContact CG-CD1 4.06Å; Y19-L37 HydrophobicContact CG-CG 4.18Å; L29-L37 HydrophobicContact CD1-CD1 4.09Å; E33-L37 WeakPolarHBondContact O-CB 3.3Å; E33-L37 PolarHBondContact O-N 3.2Å; L34-L37 PolarHBondContact O-N 3.27Å; L37-Q39 VanDerWaalsContact C-N 3.32Å; L37-Q39 PolarHBondContact O-N 2.8Å; L37-N40 PolarHBondContact O-N 3.42Å; L37-E41 HydrophobicContact CD2-CB 4.43Å; L37-E41 HydrophobicContact CG-CG 4.34Å; L37-E41 VanDerWaalsContact O-CB 3.26Å; L37-E41 WeakPolarHBondContact O-CB 3.42Å; L37-E41 WeakPolarHBondContact O-CG 3.31Å; L37-E41 PolarHBondContact O-N 3.09Å; L37-Y75 HydrophobicContact CD1-CD2 4.46Å; L37-Y75 HydrophobicContact CD1-CE2 3.64Å; L37-Y75 HydrophobicContact CD2-CE2 3.81Å; L37-Y75 HydrophobicContact CG-CE2 4.43Å
38L80.4Confident78Confident5 Ų558.8 Ų58.83%0.02633%0.326CS..Hα-helixtrans-63.7-39.1-177.8-64.5178.6000111.8L34 L42 A43 T46 F58L34-L38 HydrophobicContact CD1-CD1 4.15Å; L34-L38 HydrophobicContact CD1-CG 4.15Å; L34-L38 HydrophobicContact CG-CD1 4.12Å; L34-L38 HydrophobicContact CG-CG 4.42Å; L34-L38 WeakPolarHBondContact O-CG 3.32Å; L34-L38 PolarHBondContact O-N 3.43Å; L38-L42 HydrophobicContact CD2-CD1 3.78Å; L38-L42 CarbonylContact O-C 3.24Å; L38-L42 VanDerWaalsContact O-C 3.24Å; L38-L42 WeakPolarHBondContact O-CA 3.46Å; L38-L42 WeakPolarHBondContact O-CB 3.38Å; L38-L42 PolarHBondContact O-N 3.17Å; L38-A43 PolarHBondContact O-N 3.18Å; L38-T46 HydrophobicContact CB-CG2 4.4Å; L38-F58 HydrophobicContact CD1-CD1 3.69Å; L38-F58 HydrophobicContact CD1-CE1 4.02Å; L38-F58 HydrophobicContact CD1-CG 4.28Å; L38-F58 HydrophobicContact CD2-CE1 4.48Å
39Q79.6Confident75.8Confident79 Ų7963.4 Ų63.437%0.36935%0.348SS..Hα-helixtrans-68.7-36179.7-75.5-179.2-17.900113.4K35 E36 L37 A43 Y55K35-Q39 WeakPolarHBondContact O-CB 3.31Å; K35-Q39 WeakPolarHBondContact O-CG 3.42Å; K35-Q39 PolarHBondContact O-N 2.78Å; E36-Q39 PolarHBondContact O-N 2.97Å; L37-Q39 VanDerWaalsContact C-N 3.32Å; L37-Q39 PolarHBondContact O-N 2.8Å; Q39-A43 WeakPolarHBondContact O-CB 3.2Å; Q39-Y55 HydrophobicContact CG-CE1 4.13Å; Q39-Y55 WeakPolarHBondContact CG-OH 3.43Å; Q39-Y55 PolarHBondContact NE2-OH 2.98Å
40N85.8Confident73.8Confident92 Ų9265.4 Ų65.449%0.49236%0.357SS..Hα-helixtrans-90.8-47-175.9-68.3-15.2000112Y19 E36 L37Y19-N40 VanDerWaalsContact OH-CB 3.3Å; Y19-N40 WeakPolarHBondContact OH-CB 3.08Å; Y19-N40 PolarHBondContact OH-ND2 3.04Å; E36-N40 WeakPolarHBondContact O-CB 3.33Å; E36-N40 PolarHBondContact O-N 2.89Å; E36-N40 PolarHBondContact O-ND2 2.77Å; L37-N40 PolarHBondContact O-N 3.42Å
41E88Confident72.2Confident92 Ų9272.2 Ų72.243%0.4338%0.378SS..Hα-helixtrans-86.6-29.5-171.9-57.1-60.7138.800112.3T15 Y19 L37T15-E41 HydrophobicContact CG2-CB 4.43Å; T15-E41 HydrophobicContact CG2-CG 3.72Å; Y19-E41 HydrophobicContact CE2-CG 3.94Å; Y19-E41 PolarHBondContact OH-OE1 3.19Å; L37-E41 HydrophobicContact CD2-CB 4.43Å; L37-E41 HydrophobicContact CG-CG 4.34Å; L37-E41 VanDerWaalsContact O-CB 3.26Å; L37-E41 WeakPolarHBondContact O-CB 3.42Å; L37-E41 WeakPolarHBondContact O-CG 3.31Å; L37-E41 PolarHBondContact O-N 3.09Å
42L80.3Confident70.9Confident32 Ų3275 Ų7517%0.16839%0.391CS..SBendtrans-120.125.3-176.6-64176.8000113L38 T44 W45 T46 L79 L82L38-L42 HydrophobicContact CD2-CD1 3.78Å; L38-L42 CarbonylContact O-C 3.24Å; L38-L42 VanDerWaalsContact O-C 3.24Å; L38-L42 WeakPolarHBondContact O-CA 3.46Å; L38-L42 WeakPolarHBondContact O-CB 3.38Å; L38-L42 PolarHBondContact O-N 3.17Å; L42-T44 PolarHBondContact O-N 2.96Å; L42-W45 HydrophobicContact CB-CB 4.42Å; L42-W45 PolarHBondContact O-N 3.31Å; L42-T46 PolarHBondContact O-N 3.17Å; L42-T46 PolarHBondContact O-OG1 3.05Å; L42-L79 HydrophobicContact CD1-CD2 3.97Å; L42-L82 HydrophobicContact CD1-CD1 3.76Å
43A74.7Confident69.4Low54 Ų5475.8 Ų75.845%0.44639%0.391SS..THydrogen-bonded Turntrans-50.1-33.7-175.800000115L38 Q39 T46L38-A43 PolarHBondContact O-N 3.18Å; Q39-A43 WeakPolarHBondContact O-CB 3.2Å; A43-T46 PolarHBondContact O-OG1 3.03Å
44T73.7Confident68.3Low130 Ų13078 Ų7880%0.79840%0.403SS*.THydrogen-bonded Turntrans-90-14.9-178.454.50000113.5L42L42-T44 PolarHBondContact O-N 2.96Å
45W66.7Low67.3Low104 Ų10478.7 Ų78.739%0.39441%0.406SS..THydrogen-bonded Turntrans-99-20.1179-73.848.8000111.5L42 C86L42-W45 HydrophobicContact CB-CB 4.42Å; L42-W45 PolarHBondContact O-N 3.31Å; W45-C86 HydrophobicContact CE3-CB 3.85Å; W45-C86 HydrophobicContact CZ3-CB 4.15Å
46T56.2Low66.7Low20 Ų2079.6 Ų79.612%0.12341%0.413CS..SBendtrans-84.3121.1166.653.20000109.7L38 L42 A43 T48 F50L38-T46 HydrophobicContact CB-CG2 4.4Å; L42-T46 PolarHBondContact O-N 3.17Å; L42-T46 PolarHBondContact O-OG1 3.05Å; A43-T46 PolarHBondContact O-OG1 3.03Å; T46-T48 PolarHBondContact O-N 3.43Å; T46-F50 HydrophobicContact CG2-CD2 4.16Å; T46-F50 HydrophobicContact CG2-CE2 4.04Å
47P51.4Low65.9Low87 Ų8782.4 Ų82.457%0.56542%0.424SS*.  trans-44.9136.2166.59.1-28.4000111.8E49 F50P47-E49 PolarHBondContact O-N 2.97Å; P47-F50 HydrophobicContact CG-CD2 3.69Å; P47-F50 HydrophobicContact CG-CE2 3.61Å; P47-F50 PolarHBondContact O-N 2.92Å; P47-F50 VanDerWaalsContact O-N 3.07Å
48T43.7Very low65.1Low153 Ų15384.2 Ų84.294%0.93943%0.433SS*.THydrogen-bonded Turntrans-56.9-8.9-175.2-4.40000114.4T46T46-T48 PolarHBondContact O-N 3.43Å
49E43Very low64.7Low144 Ų14484.6 Ų84.667%0.67343%0.434SS*.THydrogen-bonded Turntrans-118.534.3178.6-65-161.8101.800113.5P47 R51P47-E49 PolarHBondContact O-N 2.97Å; E49-R51 VanDerWaalsContact C-N 3.31Å; E49-R51 PolarHBondContact O-N 3.39Å
50F49Very low64.4Low41 Ų4185 Ų8518%0.1845%0.445CS..  trans-59.997.1166-105.3-90.1000109T46 P47 D54 Y55 F58T46-F50 HydrophobicContact CG2-CD2 4.16Å; T46-F50 HydrophobicContact CG2-CE2 4.04Å; P47-F50 HydrophobicContact CG-CD2 3.69Å; P47-F50 HydrophobicContact CG-CE2 3.61Å; P47-F50 PolarHBondContact O-N 2.92Å; P47-F50 VanDerWaalsContact O-N 3.07Å; F50-D54 HydrophobicContact CD1-CB 3.32Å; F50-D54 HydrophobicContact CE1-CB 3.53Å; F50-D54 HydrophobicContact CG-CB 4.17Å; F50-Y55 HydrophobicContact CB-CE1 4.2Å; F50-Y55 HydrophobicContact CB-CE2 3.83Å; F50-Y55 WeakPolarHBondContact CB-OH 3.43Å; F50-Y55 HydrophobicContact CD1-CD1 4.26Å; F50-Y55 HydrophobicContact CD1-CE1 4.17Å; F50-Y55 HydrophobicContact CD1-CE2 4.5Å; F50-Y55 HydrophobicContact CD1-CG 4.43Å; F50-Y55 HydrophobicContact CG-CE1 4.42Å; F50-Y55 WeakPolarHBondContact O-CE2 3.34Å; F50-F58 HydrophobicContact CE1-CD2 4.13Å; F50-F58 HydrophobicContact CZ-CD2 4.01Å; F50-F58 HydrophobicContact CZ-CE2 4.36Å
51R52.7Low63.7Low177 Ų17783.4 Ų83.467%0.66844%0.439SS*.  trans-76.2162.8172.3-66.5-170.9-176.2-171.52.5108.5E49 C53 D54 Y55E49-R51 VanDerWaalsContact C-N 3.31Å; E49-R51 PolarHBondContact O-N 3.39Å; R51-C53 PolarHBondContact O-N 3Å; R51-D54 PolarHBondContact O-N 3.1Å; R51-Y55 WeakPolarHBondContact O-CD2 3.43Å
52E51.9Low63.1Low144 Ų14479.1 Ų79.167%0.67342%0.419SS*.Hα-helixtrans-48.1-33177.2-69.9-175.1121.500113.6D54 Y55 N56E52-D54 VanDerWaalsContact C-N 3.34Å; E52-D54 PolarHBondContact O-N 2.97Å; E52-Y55 PolarHBondContact O-N 3.34Å; E52-N56 PolarHBondContact O-N 3.47Å; E52-N56 PolarHBondContact O-ND2 3.44Å
53C53.4Low63.2Low86 Ų8678.2 Ų78.258%0.58141%0.414SS*.Hα-helixtrans-61.9-32.5174.4-77.50000114.9R51 K57R51-C53 PolarHBondContact O-N 3Å; C53-K57 WeakPolarHBondContact O-CG 3.36Å; C53-K57 PolarHBondContact O-N 3.29Å
54D63.9Low63.2Low52 Ų5279.2 Ų79.228%0.27842%0.415SS..Hα-helixtrans-84.7-27-177-61.8-51.1000111.6F50 R51 E52 K57 F58F50-D54 HydrophobicContact CD1-CB 3.32Å; F50-D54 HydrophobicContact CE1-CB 3.53Å; F50-D54 HydrophobicContact CG-CB 4.17Å; R51-D54 PolarHBondContact O-N 3.1Å; E52-D54 VanDerWaalsContact C-N 3.34Å; E52-D54 PolarHBondContact O-N 2.97Å; D54-K57 PolarHBondContact O-N 3.27Å; D54-K57 IonicContact OD1-NZ 2.86Å; D54-K57 PolarHBondContact OD1-NZ 2.87Å; D54-F58 WeakPolarHBondContact O-CB 3.49Å; D54-F58 PolarHBondContact O-N 3.12Å
55Y64.3Low63.7Low22 Ų2277.1 Ų77.19%0.08640%0.399CS..Hα-helixtrans-68.1-37.7167.2-60.4-77.3000111.9K35 Q39 F50 R51 E52 K57 F58 M59K35-Y55 HydrophobicContact CB-CD1 4.27Å; K35-Y55 HydrophobicContact CD-CD2 4.43Å; K35-Y55 HydrophobicContact CD-CG 4.45Å; K35-Y55 HydrophobicContact CG-CD1 3.87Å; K35-Y55 HydrophobicContact CG-CD2 4.47Å; K35-Y55 HydrophobicContact CG-CE1 3.87Å; K35-Y55 HydrophobicContact CG-CE2 4.45Å; K35-Y55 HydrophobicContact CG-CG 4.2Å; Q39-Y55 HydrophobicContact CG-CE1 4.13Å; Q39-Y55 WeakPolarHBondContact CG-OH 3.43Å; Q39-Y55 PolarHBondContact NE2-OH 2.98Å; F50-Y55 HydrophobicContact CB-CE1 4.2Å; F50-Y55 HydrophobicContact CB-CE2 3.83Å; F50-Y55 WeakPolarHBondContact CB-OH 3.43Å; F50-Y55 HydrophobicContact CD1-CD1 4.26Å; F50-Y55 HydrophobicContact CD1-CE1 4.17Å; F50-Y55 HydrophobicContact CD1-CE2 4.5Å; F50-Y55 HydrophobicContact CD1-CG 4.43Å; F50-Y55 HydrophobicContact CG-CE1 4.42Å; F50-Y55 WeakPolarHBondContact O-CE2 3.34Å; R51-Y55 WeakPolarHBondContact O-CD2 3.43Å; E52-Y55 PolarHBondContact O-N 3.34Å; Y55-K57 VanDerWaalsContact C-N 3.33Å; Y55-F58 PolarHBondContact O-N 3.33Å; Y55-M59 VanDerWaalsContact O-CB 3.28Å; Y55-M59 WeakPolarHBondContact O-CB 3.36Å; Y55-M59 PolarHBondContact O-N 3.27Å
56N66.4Low64.4Low85 Ų8580.2 Ų80.246%0.45542%0.415SS..Hα-helixtrans-63-40.6173.9-71.8-24.5000111.5Q31 E52 S60Q31-N56 PolarHBondContact NE2-OD1 3.06Å; E52-N56 PolarHBondContact O-N 3.47Å; E52-N56 PolarHBondContact O-ND2 3.44Å; N56-S60 VanDerWaalsContact O-CB 3.3Å; N56-S60 WeakPolarHBondContact O-CB 3.48Å; N56-S60 PolarHBondContact O-N 2.71Å
57K70.5Confident65.7Low131 Ų13182.1 Ų82.157%0.5743%0.425SS*.Hα-helixtrans-65.1-43.3172.6-71.8174.1-167.1158.40111.6C53 D54 Y55 S60 V61C53-K57 WeakPolarHBondContact O-CG 3.36Å; C53-K57 PolarHBondContact O-N 3.29Å; D54-K57 PolarHBondContact O-N 3.27Å; D54-K57 IonicContact OD1-NZ 2.86Å; D54-K57 PolarHBondContact OD1-NZ 2.87Å; Y55-K57 VanDerWaalsContact C-N 3.33Å; K57-S60 CarbonylContact O-C 3.59Å; K57-S60 WeakPolarHBondContact O-CB 3.47Å; K57-S60 PolarHBondContact O-N 3.13Å; K57-V61 WeakPolarHBondContact O-CG2 3.5Å; K57-V61 PolarHBondContact O-N 3.04Å
58F71.4Confident67.2Low39 Ų3982.5 Ų82.517%0.17143%0.429CS..Hα-helixtrans-61.9-50.5178.6-139.1-92.4000110.3L38 F50 D54 Y55 S60 V61 L62 L82L38-F58 HydrophobicContact CD1-CD1 3.69Å; L38-F58 HydrophobicContact CD1-CE1 4.02Å; L38-F58 HydrophobicContact CD1-CG 4.28Å; L38-F58 HydrophobicContact CD2-CE1 4.48Å; F50-F58 HydrophobicContact CE1-CD2 4.13Å; F50-F58 HydrophobicContact CZ-CD2 4.01Å; F50-F58 HydrophobicContact CZ-CE2 4.36Å; D54-F58 WeakPolarHBondContact O-CB 3.49Å; D54-F58 PolarHBondContact O-N 3.12Å; Y55-F58 PolarHBondContact O-N 3.33Å; F58-S60 VanDerWaalsContact C-N 3.28Å; F58-S60 PolarHBondContact O-N 3.08Å; F58-V61 CarbonylContact O-C 3.52Å; F58-V61 WeakPolarHBondContact O-CA 3.44Å; F58-V61 WeakPolarHBondContact O-CB 3.3Å; F58-V61 PolarHBondContact O-N 3.34Å; F58-L62 HydrophobicContact CD1-CD1 4.15Å; F58-L62 HydrophobicContact CD1-CD2 3.68Å; F58-L62 HydrophobicContact CD1-CG 3.94Å; F58-L62 HydrophobicContact CE1-CD2 3.71Å; F58-L62 HydrophobicContact CE1-CG 4.44Å; F58-L62 VanDerWaalsContact O-CG 3.23Å; F58-L62 WeakPolarHBondContact O-CG 2.83Å; F58-L62 PolarHBondContact O-N 3.49Å; F58-L82 HydrophobicContact CE1-CD1 4.4Å; F58-L82 HydrophobicContact CE2-CD2 4.15Å; F58-L82 HydrophobicContact CZ-CD1 3.91Å; F58-L82 HydrophobicContact CZ-CD2 3.75Å; F58-L82 HydrophobicContact CZ-CG 3.78Å
59M71.7Confident69.2Low13 Ų1378.3 Ų78.36%0.06440%0.398CS..Hα-helixtrans-52.8-46.5172.9-170.474.3-176.600110.9Q31 L34 Y55 V61 L62 D63 C68 V70Q31-M59 HydrophobicContact CB-CE 4.2Å; Q31-M59 HydrophobicContact CB-SD 4.06Å; Q31-M59 HydrophobicContact CG-CG 4.21Å; Q31-M59 HydrophobicContact CG-SD 4.11Å; L34-M59 HydrophobicContact CD2-CB 4.42Å; L34-M59 HydrophobicContact CD2-SD 3.54Å; L34-M59 VanDerWaalsContact CD2-SD 3.54Å; Y55-M59 VanDerWaalsContact O-CB 3.28Å; Y55-M59 WeakPolarHBondContact O-CB 3.36Å; Y55-M59 PolarHBondContact O-N 3.27Å; M59-V61 PolarHBondContact O-N 3.28Å; M59-L62 PolarHBondContact O-N 2.86Å; M59-L62 VanDerWaalsContact O-N 3.09Å; M59-D63 HydrophobicContact CE-CB 4.32Å; M59-D63 WeakPolarHBondContact O-CB 3.23Å; M59-D63 PolarHBondContact O-N 2.96Å; M59-C68 VanDerWaalsContact CE-O 3.23Å; M59-C68 WeakPolarHBondContact CE-O 3.37Å; M59-V70 HydrophobicContact CE-CG2 3.65Å; M59-V70 HydrophobicContact SD-CG2 3.71Å
60S73.6Confident71.5Confident86 Ų8671.5 Ų71.560%0.60137%0.366SS*.Hα-helixtrans-64.5-19.5176.4-177.10000114.3N56 K57 F58N56-S60 VanDerWaalsContact O-CB 3.3Å; N56-S60 WeakPolarHBondContact O-CB 3.48Å; N56-S60 PolarHBondContact O-N 2.71Å; K57-S60 CarbonylContact O-C 3.59Å; K57-S60 WeakPolarHBondContact O-CB 3.47Å; K57-S60 PolarHBondContact O-N 3.13Å; F58-S60 VanDerWaalsContact C-N 3.28Å; F58-S60 PolarHBondContact O-N 3.08Å
61V71Confident73.5Confident60 Ų6072 Ų7236%0.36437%0.371SS..Hα-helixtrans-87.4-36.7172173.10000110.6K57 F58 M59 R77K57-V61 WeakPolarHBondContact O-CG2 3.5Å; K57-V61 PolarHBondContact O-N 3.04Å; F58-V61 CarbonylContact O-C 3.52Å; F58-V61 WeakPolarHBondContact O-CA 3.44Å; F58-V61 WeakPolarHBondContact O-CB 3.3Å; F58-V61 PolarHBondContact O-N 3.34Å; M59-V61 PolarHBondContact O-N 3.28Å; V61-R77 PolarHBondContact O-NH2 3.48Å
62L76.2Confident75.3Confident2 Ų267.2 Ų67.21%0.0136%0.355CS..Hα-helixtrans-69-58.4177.8-53.8-160000111L34 F58 M59 T64 V70 E74 S78L34-L62 HydrophobicContact CD1-CD1 3.19Å; L34-L62 HydrophobicContact CD2-CD1 3.23Å; L34-L62 HydrophobicContact CD2-CG 4.18Å; L34-L62 HydrophobicContact CG-CD1 3.73Å; F58-L62 HydrophobicContact CD1-CD1 4.15Å; F58-L62 HydrophobicContact CD1-CD2 3.68Å; F58-L62 HydrophobicContact CD1-CG 3.94Å; F58-L62 HydrophobicContact CE1-CD2 3.71Å; F58-L62 HydrophobicContact CE1-CG 4.44Å; F58-L62 VanDerWaalsContact O-CG 3.23Å; F58-L62 WeakPolarHBondContact O-CG 2.83Å; F58-L62 PolarHBondContact O-N 3.49Å; M59-L62 PolarHBondContact O-N 2.86Å; M59-L62 VanDerWaalsContact O-N 3.09Å; L62-T64 VanDerWaalsContact C-N 3.27Å; L62-T64 PolarHBondContact O-N 2.97Å; L62-T64 PolarHBondContact O-OG1 2.88Å; L62-V70 HydrophobicContact CB-CG1 4.04Å; L62-V70 HydrophobicContact CB-CG2 3.68Å; L62-V70 HydrophobicContact CD1-CG1 4.17Å; L62-V70 HydrophobicContact CD1-CG2 4.16Å; L62-E74 VanDerWaalsContact O-CB 3.31Å; L62-E74 WeakPolarHBondContact O-CB 3.38Å; L62-E74 WeakPolarHBondContact O-CG 3.26Å; L62-S78 WeakPolarHBondContact CD2-OG 3.41Å
63D80.9Confident77.2Confident12 Ų1265.4 Ų65.46%0.06435%0.354CS..  trans-72.280-177.8178.513.5000109.4M59 N65 K66 D67 C68 V70M59-D63 HydrophobicContact CE-CB 4.32Å; M59-D63 WeakPolarHBondContact O-CB 3.23Å; M59-D63 PolarHBondContact O-N 2.96Å; D63-N65 PolarHBondContact OD1-OD1 3.29Å; D63-K66 WeakPolarHBondContact OD1-CA 3.36Å; D63-K66 PolarHBondContact OD1-N 3.25Å; D63-K66 WeakPolarHBondContact OD2-CA 3.37Å; D63-D67 PolarHBondContact OD1-N 3.39Å; D63-D67 PolarHBondContact OD2-N 2.8Å; D63-C68 WeakPolarHBondContact OD2-CA 3.28Å; D63-C68 PolarHBondContact OD2-N 2.87Å; D63-V70 HydrophobicContact CB-CG2 4.37Å
64T76.4Confident78.9Confident76 Ų7662 Ų6247%0.46633%0.329SS..SBendtrans-77.8-31.6-173.4-52.50000109.9L62 E74 R77L62-T64 VanDerWaalsContact C-N 3.27Å; L62-T64 PolarHBondContact O-N 2.97Å; L62-T64 PolarHBondContact O-OG1 2.88Å; T64-E74 WeakPolarHBondContact CB-OE1 3.37Å; T64-E74 PolarHBondContact N-OE1 2.97Å; T64-R77 PolarHBondContact OG1-NH2 3.01Å
65N82.9Confident80.1Confident86 Ų8660 Ų6046%0.4632%0.318SS..SBendtrans-83.7-11.1177.872.523000113.3D63 D67 E74D63-N65 PolarHBondContact OD1-OD1 3.29Å; N65-D67 PolarHBondContact ND2-OD2 2.99Å; N65-D67 VanDerWaalsContact OD1-CB 3.23Å; N65-D67 WeakPolarHBondContact OD1-CB 3.33Å; N65-D67 PolarHBondContact OD1-N 3.07Å; N65-D67 PolarHBondContact OD1-OD1 3.45Å; N65-D67 VanDerWaalsContact OD1-OD1 3.13Å; N65-E74 PolarHBondContact N-OE1 3.41Å
66K81.6Confident81.3Confident168 Ų16861.4 Ų61.473%0.7333%0.329SS*.  trans63.336179.1-56.1-178.9-178.5177.30113.5D63 C68D63-K66 WeakPolarHBondContact OD1-CA 3.36Å; D63-K66 PolarHBondContact OD1-N 3.25Å; D63-K66 WeakPolarHBondContact OD2-CA 3.37Å; K66-C68 VanDerWaalsContact C-N 3.33Å
67D84.3Confident82.2Confident61 Ų6160.7 Ų60.733%0.32632%0.32SS..SBendtrans-90.43.1176.677.42.9000113.4K28 D63 N65 E69K28-D67 IonicContact NZ-OD2 2.71Å; K28-D67 PolarHBondContact NZ-OD2 2.82Å; D63-D67 PolarHBondContact OD1-N 3.39Å; D63-D67 PolarHBondContact OD2-N 2.8Å; N65-D67 PolarHBondContact ND2-OD2 2.99Å; N65-D67 VanDerWaalsContact OD1-CB 3.23Å; N65-D67 WeakPolarHBondContact OD1-CB 3.33Å; N65-D67 PolarHBondContact OD1-N 3.07Å; N65-D67 PolarHBondContact OD1-OD1 3.45Å; N65-D67 VanDerWaalsContact OD1-OD1 3.13Å; D67-E69 PolarHBondContact O-N 2.78Å; D67-E69 WeakPolarHBondContact OD1-CA 3.3Å; D67-E69 WeakPolarHBondContact OD1-CB 3.37Å; D67-E69 PolarHBondContact OD1-N 3.32Å
68C82.3Confident82.7Confident95 Ų9554.7 Ų54.764%0.64229%0.294SS*.SBendtrans64.414.2-176.3-62.10000114.1M59 D63 K66M59-C68 VanDerWaalsContact CE-O 3.23Å; M59-C68 WeakPolarHBondContact CE-O 3.37Å; D63-C68 WeakPolarHBondContact OD2-CA 3.28Å; D63-C68 PolarHBondContact OD2-N 2.87Å; K66-C68 VanDerWaalsContact C-N 3.33Å
69E86.7Confident83.3Confident65 Ų6554.5 Ų54.530%0.30430%0.295SS..EExtended strand (participates in β ladder)trans-126.2162.6173.6-55.8-176.3123.400108.6K28 L29 D67K28-E69 HydrophobicContact CB-CB 4.12Å; K28-E69 HydrophobicContact CD-CB 3.62Å; K28-E69 HydrophobicContact CD-CG 4.21Å; K28-E69 WeakPolarHBondContact CD-OE2 3.19Å; K28-E69 WeakPolarHBondContact CE-OE2 3.44Å; K28-E69 HydrophobicContact CG-CB 4.48Å; K28-E69 IonicContact NZ-OE2 2.7Å; K28-E69 PolarHBondContact NZ-OE2 3.19Å; L29-E69 CarbonylContact O-C 3.57Å; L29-E69 WeakPolarHBondContact O-CA 3.5Å; D67-E69 PolarHBondContact O-N 2.78Å; D67-E69 WeakPolarHBondContact OD1-CA 3.3Å; D67-E69 WeakPolarHBondContact OD1-CB 3.37Å; D67-E69 PolarHBondContact OD1-N 3.32Å
70V89.5Confident84Confident0 Ų056.5 Ų56.50%031%0.314CS..EExtended strand (participates in β ladder)trans-125.9113.6179.9176.10000108.3K28 L29 M59 L62 D63 E74K28-V70 CarbonylContact C-O 3.52Å; K28-V70 VanDerWaalsContact CA-O 3.31Å; K28-V70 WeakPolarHBondContact CA-O 3.39Å; L29-V70 HydrophobicContact CB-CB 4.29Å; L29-V70 PolarHBondContact N-O 3.24Å; L29-V70 PolarHBondContact O-N 3.27Å; M59-V70 HydrophobicContact CE-CG2 3.65Å; M59-V70 HydrophobicContact SD-CG2 3.71Å; L62-V70 HydrophobicContact CB-CG1 4.04Å; L62-V70 HydrophobicContact CB-CG2 3.68Å; L62-V70 HydrophobicContact CD1-CG1 4.17Å; L62-V70 HydrophobicContact CD1-CG2 4.16Å; D63-V70 HydrophobicContact CB-CG2 4.37Å; V70-E74 HydrophobicContact CG1-CB 3.79Å
71D91.8Very high84.1Confident53 Ų5353 Ų5328%0.28329%0.289SS..EExtended strand (participates in β ladder)trans-77172.7175.577.527.6000112.1V73 E74 Y75D71-V73 PolarHBondContact O-N 3.45Å; D71-V73 WeakPolarHBondContact OD1-CA 3.43Å; D71-V73 VanDerWaalsContact OD1-CB 3.31Å; D71-V73 WeakPolarHBondContact OD1-CB 3.04Å; D71-V73 PolarHBondContact OD1-N 3.07Å; D71-E74 PolarHBondContact N-OE2 3.23Å; D71-E74 VanDerWaalsContact N-OE2 3.12Å; D71-E74 PolarHBondContact O-N 2.9Å; D71-E74 PolarHBondContact OD1-N 3.32Å; D71-Y75 WeakPolarHBondContact O-CB 3.41Å; D71-Y75 PolarHBondContact O-N 2.69Å
72F91.8Very high84.4Confident76 Ų7651 Ų5133%0.33328%0.276SS..Hα-helixtrans-61.2-32.4-179.2-175.8-108.3000113.2I12 V13 F16 Y75 V76I12-F72 HydrophobicContact CG2-CE2 4.31Å; I12-F72 HydrophobicContact CG2-CZ 4.33Å; V13-F72 HydrophobicContact CG2-CE1 4.47Å; V13-F72 HydrophobicContact CG2-CE2 4.08Å; V13-F72 HydrophobicContact CG2-CZ 3.62Å; F16-F72 HydrophobicContact CB-CD2 3.94Å; F16-F72 HydrophobicContact CB-CE2 4Å; F16-F72 AromaticContact CD1-CD2 3.83Å; F16-F72 HydrophobicContact CD1-CD2 3.83Å; F16-F72 AromaticContact CD2-CD2 3.88Å; F16-F72 HydrophobicContact CD2-CD2 3.88Å; F16-F72 HydrophobicContact CE1-CB 4.23Å; F16-F72 HydrophobicContact CE1-CD2 4.28Å; F16-F72 HydrophobicContact CE2-CB 4.36Å; F16-F72 HydrophobicContact CE2-CD2 4.3Å; F16-F72 AromaticContact CG-CD2 3.61Å; F16-F72 HydrophobicContact CG-CD2 3.61Å; F16-F72 HydrophobicContact CG-CE2 4.19Å; F16-F72 HydrophobicContact CZ-CB 4.09Å; F16-F72 HydrophobicContact CZ-CD2 4.49Å; F72-Y75 HydrophobicContact CD2-CD1 4.19Å; F72-Y75 HydrophobicContact CE2-CD1 4.21Å; F72-V76 HydrophobicContact CD1-CG2 4.25Å; F72-V76 HydrophobicContact CD2-CG2 4.32Å; F72-V76 HydrophobicContact CE1-CG2 3.77Å; F72-V76 HydrophobicContact CE2-CG2 3.85Å; F72-V76 HydrophobicContact CZ-CG2 3.54Å; F72-V76 WeakPolarHBondContact O-CG2 3.36Å; F72-V76 PolarHBondContact O-N 3.5Å
73V90.8Very high84.5Confident106 Ų10653.1 Ų53.164%0.64229%0.291SS*.Hα-helixtrans-70.5-46-179.7177.70000109.9D71 Y75 V76 R77D71-V73 PolarHBondContact O-N 3.45Å; D71-V73 WeakPolarHBondContact OD1-CA 3.43Å; D71-V73 VanDerWaalsContact OD1-CB 3.31Å; D71-V73 WeakPolarHBondContact OD1-CB 3.04Å; D71-V73 PolarHBondContact OD1-N 3.07Å; V73-Y75 VanDerWaalsContact C-N 3.32Å; V73-Y75 PolarHBondContact O-N 3.09Å; V73-V76 PolarHBondContact O-N 3Å; V73-R77 VanDerWaalsContact O-CB 3.31Å; V73-R77 WeakPolarHBondContact O-CB 3.45Å; V73-R77 PolarHBondContact O-N 3.32Å
74E88.9Confident84.1Confident13 Ų1355.7 Ų55.76%0.06130%0.304CS..Hα-helixtrans-62.2-39.3176.2-72.6176.8141.500112.1L62 T64 N65 V70 D71 S78L62-E74 VanDerWaalsContact O-CB 3.31Å; L62-E74 WeakPolarHBondContact O-CB 3.38Å; L62-E74 WeakPolarHBondContact O-CG 3.26Å; T64-E74 WeakPolarHBondContact CB-OE1 3.37Å; T64-E74 PolarHBondContact N-OE1 2.97Å; N65-E74 PolarHBondContact N-OE1 3.41Å; V70-E74 HydrophobicContact CG1-CB 3.79Å; D71-E74 PolarHBondContact N-OE2 3.23Å; D71-E74 VanDerWaalsContact N-OE2 3.12Å; D71-E74 PolarHBondContact O-N 2.9Å; D71-E74 PolarHBondContact OD1-N 3.32Å; E74-S78 WeakPolarHBondContact O-CB 3.48Å; E74-S78 PolarHBondContact O-N 3.43Å; E74-S78 PolarHBondContact O-OG 3.44Å
75Y88.7Confident83.7Confident11 Ų1159.4 Ų59.44%0.04331%0.31CS..Hα-helixtrans-60-53.2173170.7-109.9000112.1I12 F16 L29 L37 D71 F72 V73 R77 S78 L79I12-Y75 HydrophobicContact CG2-CE1 3.82Å; F16-Y75 HydrophobicContact CB-CD1 4.17Å; F16-Y75 HydrophobicContact CB-CE1 3.96Å; F16-Y75 AromaticContact CD2-CD1 3.55Å; F16-Y75 HydrophobicContact CD2-CD1 3.55Å; F16-Y75 HydrophobicContact CD2-CD2 4.33Å; F16-Y75 HydrophobicContact CD2-CE1 4.1Å; F16-Y75 AromaticContact CD2-CG 3.68Å; F16-Y75 HydrophobicContact CD2-CG 3.68Å; F16-Y75 HydrophobicContact CE2-CD1 4.38Å; F16-Y75 HydrophobicContact CE2-CG 4.18Å; F16-Y75 HydrophobicContact CG-CD1 4.26Å; L29-Y75 HydrophobicContact CD1-CD2 4.11Å; L37-Y75 HydrophobicContact CD1-CD2 4.46Å; L37-Y75 HydrophobicContact CD1-CE2 3.64Å; L37-Y75 HydrophobicContact CD2-CE2 3.81Å; L37-Y75 HydrophobicContact CG-CE2 4.43Å; D71-Y75 WeakPolarHBondContact O-CB 3.41Å; D71-Y75 PolarHBondContact O-N 2.69Å; F72-Y75 HydrophobicContact CD2-CD1 4.19Å; F72-Y75 HydrophobicContact CE2-CD1 4.21Å; V73-Y75 VanDerWaalsContact C-N 3.32Å; V73-Y75 PolarHBondContact O-N 3.09Å; Y75-R77 PolarHBondContact O-N 3.17Å; Y75-S78 WeakPolarHBondContact O-CB 3.2Å; Y75-S78 PolarHBondContact O-N 2.85Å; Y75-S78 VanDerWaalsContact O-N 3.08Å; Y75-L79 HydrophobicContact CD1-CD1 4.45Å; Y75-L79 HydrophobicContact CE1-CD1 3.81Å; Y75-L79 HydrophobicContact CE2-CD1 4.45Å; Y75-L79 HydrophobicContact CE2-CD2 4.39Å; Y75-L79 HydrophobicContact CE2-CG 4.41Å; Y75-L79 PolarHBondContact O-N 3.19Å; Y75-L79 VanDerWaalsContact O-N 3.13Å
76V90.4Very high83.1Confident52 Ų5258.4 Ų58.432%0.31531%0.309SS..Hα-helixtrans-66.4-38.5-178.5174.70000111.8I12 F72 V73 S78 L79 A80I12-V76 HydrophobicContact CG2-CG2 4.01Å; F72-V76 HydrophobicContact CD1-CG2 4.25Å; F72-V76 HydrophobicContact CD2-CG2 4.32Å; F72-V76 HydrophobicContact CE1-CG2 3.77Å; F72-V76 HydrophobicContact CE2-CG2 3.85Å; F72-V76 HydrophobicContact CZ-CG2 3.54Å; F72-V76 WeakPolarHBondContact O-CG2 3.36Å; F72-V76 PolarHBondContact O-N 3.5Å; V73-V76 PolarHBondContact O-N 3Å; V76-S78 PolarHBondContact O-N 3.41Å; V76-S78 VanDerWaalsContact O-N 3.12Å; V76-L79 PolarHBondContact O-N 3.19Å; V76-A80 PolarHBondContact O-N 3.46Å
77R85.4Confident82.7Confident69 Ų6954.7 Ų54.726%0.2630%0.295SS..Hα-helixtrans-53.1-34.6173.6-173177.488.1102.1-0.9111.1V61 T64 V73 Y75 A80 C81 C99V61-R77 PolarHBondContact O-NH2 3.48Å; T64-R77 PolarHBondContact OG1-NH2 3.01Å; V73-R77 VanDerWaalsContact O-CB 3.31Å; V73-R77 WeakPolarHBondContact O-CB 3.45Å; V73-R77 PolarHBondContact O-N 3.32Å; Y75-R77 PolarHBondContact O-N 3.17Å; R77-A80 WeakPolarHBondContact O-CB 3.15Å; R77-A80 PolarHBondContact O-N 2.86Å; R77-C81 PolarHBondContact O-N 3.4Å; R77-C81 PolarHBondContact O-SG 3.4Å; R77-C81 VanDerWaalsContact O-SG 3.34Å; R77-C99 PolarHBondContact NH1-SG 3.37Å; R77-C99 PolarHBondContact NH2-SG 3.05Å; R77-C99 VanDerWaalsContact NH2-SG 3.42Å
78S80.1Confident82.1Confident5 Ų559.5 Ų59.54%0.03532%0.315CS..Hα-helixtrans-88.7-29.5-172.2-56.10000113.4L62 E74 Y75 V76 A80 C81 L82L62-S78 WeakPolarHBondContact CD2-OG 3.41Å; E74-S78 WeakPolarHBondContact O-CB 3.48Å; E74-S78 PolarHBondContact O-N 3.43Å; E74-S78 PolarHBondContact O-OG 3.44Å; Y75-S78 WeakPolarHBondContact O-CB 3.2Å; Y75-S78 PolarHBondContact O-N 2.85Å; Y75-S78 VanDerWaalsContact O-N 3.08Å; V76-S78 PolarHBondContact O-N 3.41Å; V76-S78 VanDerWaalsContact O-N 3.12Å; S78-A80 PolarHBondContact O-N 2.83Å; S78-C81 PolarHBondContact O-N 3.18Å; S78-L82 WeakPolarHBondContact O-CG 3.4Å; S78-L82 PolarHBondContact O-N 2.85Å
79L84.8Confident82Confident36 Ų3664 Ų6419%0.18832%0.32CS..Hα-helixtrans-57.8-41.3160.7-63.6-180000110.6I12 L42 Y75 V76 L82 C83I12-L79 HydrophobicContact CD1-CD1 4.43Å; I12-L79 HydrophobicContact CG1-CD1 4.22Å; I12-L79 HydrophobicContact CG2-CD1 3.81Å; L42-L79 HydrophobicContact CD1-CD2 3.97Å; Y75-L79 HydrophobicContact CD1-CD1 4.45Å; Y75-L79 HydrophobicContact CE1-CD1 3.81Å; Y75-L79 HydrophobicContact CE2-CD1 4.45Å; Y75-L79 HydrophobicContact CE2-CD2 4.39Å; Y75-L79 HydrophobicContact CE2-CG 4.41Å; Y75-L79 PolarHBondContact O-N 3.19Å; Y75-L79 VanDerWaalsContact O-N 3.13Å; V76-L79 PolarHBondContact O-N 3.19Å; L79-L82 HydrophobicContact CD2-CD1 4.5Å; L79-L82 PolarHBondContact O-N 3Å; L79-C83 PolarHBondContact O-N 2.88Å; L79-C83 PolarHBondContact O-SG 3.03Å
80A85.6Confident81.4Confident55 Ų5564 Ų6446%0.45532%0.319SS..Hα-helixtrans-64.5-41.8175.300000112.1V76 R77 S78 L82 C83 L84V76-A80 PolarHBondContact O-N 3.46Å; R77-A80 WeakPolarHBondContact O-CB 3.15Å; R77-A80 PolarHBondContact O-N 2.86Å; S78-A80 PolarHBondContact O-N 2.83Å; A80-L82 PolarHBondContact O-N 3.39Å; A80-C83 WeakPolarHBondContact O-CB 3.43Å; A80-C83 PolarHBondContact O-N 2.97Å; A80-L84 PolarHBondContact O-N 2.98Å; A80-L84 VanDerWaalsContact O-N 3.09Å
81C77.3Confident80.5Confident12 Ų1271.7 Ų71.78%0.08135%0.352CS..Hα-helixtrans-60.6-43173.1-69.20000112.2R77 S78 C83 L84 Y85R77-C81 PolarHBondContact O-N 3.4Å; R77-C81 PolarHBondContact O-SG 3.4Å; R77-C81 VanDerWaalsContact O-SG 3.34Å; S78-C81 PolarHBondContact O-N 3.18Å; C81-C83 VanDerWaalsContact C-N 3.3Å; C81-C83 PolarHBondContact O-N 2.96Å; C81-L84 WeakPolarHBondContact O-CB 3.35Å; C81-L84 PolarHBondContact O-N 3.21Å; C81-L84 VanDerWaalsContact O-N 3.07Å; C81-Y85 HydrophobicContact CB-CD2 4.34Å; C81-Y85 HydrophobicContact CB-CE2 4Å; C81-Y85 WeakPolarHBondContact O-CD2 3.36Å; C81-Y85 PolarHBondContact O-N 3.25Å
82L75.9Confident79.8Confident18 Ų1876.5 Ų76.59%0.09438%0.378CS..Hα-helixtrans-59.8-40.3174.8-80166.3000111.9L42 F58 S78 L79 A80 L84 Y85 C86L42-L82 HydrophobicContact CD1-CD1 3.76Å; F58-L82 HydrophobicContact CE1-CD1 4.4Å; F58-L82 HydrophobicContact CE2-CD2 4.15Å; F58-L82 HydrophobicContact CZ-CD1 3.91Å; F58-L82 HydrophobicContact CZ-CD2 3.75Å; F58-L82 HydrophobicContact CZ-CG 3.78Å; S78-L82 WeakPolarHBondContact O-CG 3.4Å; S78-L82 PolarHBondContact O-N 2.85Å; L79-L82 HydrophobicContact CD2-CD1 4.5Å; L79-L82 PolarHBondContact O-N 3Å; A80-L82 PolarHBondContact O-N 3.39Å; L82-L84 VanDerWaalsContact C-N 3.32Å; L82-L84 PolarHBondContact O-N 3.03Å; L82-Y85 PolarHBondContact O-N 3.45Å; L82-C86 VanDerWaalsContact O-CB 3.23Å; L82-C86 WeakPolarHBondContact O-CB 3.16Å; L82-C86 PolarHBondContact O-N 2.8Å
83C79.7Confident78.7Confident47 Ų4775.6 Ų75.632%0.31838%0.38SS..Hα-helixtrans-59.1-43.8172.7-68.80000111.5L79 A80 C81 Y85 H87 F90L79-C83 PolarHBondContact O-N 2.88Å; L79-C83 PolarHBondContact O-SG 3.03Å; A80-C83 WeakPolarHBondContact O-CB 3.43Å; A80-C83 PolarHBondContact O-N 2.97Å; C81-C83 VanDerWaalsContact C-N 3.3Å; C81-C83 PolarHBondContact O-N 2.96Å; C83-Y85 VanDerWaalsContact C-N 3.34Å; C83-Y85 PolarHBondContact O-N 3.27Å; C83-H87 WeakPolarHBondContact O-CB 3.11Å; C83-H87 PolarHBondContact O-N 2.88Å; C83-F90 HydrophobicContact CB-CD2 4.43Å; C83-F90 HydrophobicContact CB-CE2 4.17Å; C83-F90 WeakPolarHBondContact O-CD2 3.23Å
84L72.4Confident77.3Confident65 Ų6576.6 Ų76.634%0.3439%0.389SS..Hα-helixtrans-63.3-38.2177.3-65.4176.1000112.8A80 C81 L82 F90A80-L84 PolarHBondContact O-N 2.98Å; A80-L84 VanDerWaalsContact O-N 3.09Å; C81-L84 WeakPolarHBondContact O-CB 3.35Å; C81-L84 PolarHBondContact O-N 3.21Å; C81-L84 VanDerWaalsContact O-N 3.07Å; L82-L84 VanDerWaalsContact C-N 3.32Å; L82-L84 PolarHBondContact O-N 3.03Å; L84-F90 HydrophobicContact CD2-CB 4.08Å; L84-F90 HydrophobicContact CD2-CD1 3.56Å; L84-F90 HydrophobicContact CD2-CD2 4.22Å; L84-F90 HydrophobicContact CD2-CE1 3.97Å; L84-F90 HydrophobicContact CD2-CG 3.7Å; L84-F90 HydrophobicContact CD2-CZ 4.46Å
85Y68Low75.6Confident154 Ų15480.5 Ų80.560%0.60442%0.418SS*.Hα-helixtrans-83.9-34.6-177-64.1-50.1000114.2C81 L82 C83C81-Y85 HydrophobicContact CB-CD2 4.34Å; C81-Y85 HydrophobicContact CB-CE2 4Å; C81-Y85 WeakPolarHBondContact O-CD2 3.36Å; C81-Y85 PolarHBondContact O-N 3.25Å; L82-Y85 PolarHBondContact O-N 3.45Å; C83-Y85 VanDerWaalsContact C-N 3.34Å; C83-Y85 PolarHBondContact O-N 3.27Å
86C69Low73.6Confident65 Ų6587.2 Ų87.244%0.43945%0.454SS..Hα-helixtrans-112.9-20.6-166.5-58.40000113.8W45 L82W45-C86 HydrophobicContact CE3-CB 3.85Å; W45-C86 HydrophobicContact CZ3-CB 4.15Å; L82-C86 VanDerWaalsContact O-CB 3.23Å; L82-C86 WeakPolarHBondContact O-CB 3.16Å; L82-C86 PolarHBondContact O-N 2.8Å
87H72.6Confident71.7Confident91 Ų9187.3 Ų87.342%0.42146%0.456SS..  trans-92.4125.4-176.4-164.9-77000111.2C83 Y89 F90C83-H87 WeakPolarHBondContact O-CB 3.11Å; C83-H87 PolarHBondContact O-N 2.88Å; H87-Y89 WeakPolarHBondContact ND1-CB 3.13Å; H87-Y89 PolarHBondContact ND1-N 3.23Å; H87-Y89 PolarHBondContact O-N 3Å; H87-F90 HydrophobicContact CB-CD2 4.33Å; H87-F90 PolarHBondContact O-N 3.15Å
88E73.5Confident69.9Low161 Ų16188.5 Ų88.575%0.75247%0.473SS*.G310 helixtrans-54.9-30-174.7-67.3-165.2106.500113.9F90 K91E88-F90 PolarHBondContact O-N 2.95Å; E88-K91 WeakPolarHBondContact O-CB 3.32Å; E88-K91 PolarHBondContact O-N 3.44Å; E88-K91 VanDerWaalsContact O-N 3.1Å
89Y79Confident68.1Low190 Ų19091.2 Ų91.275%0.74549%0.491SS*.G310 helixtrans-53.2-34.6175.4-173.6-97.8000113.8H87H87-Y89 WeakPolarHBondContact ND1-CB 3.13Å; H87-Y89 PolarHBondContact ND1-N 3.23Å; H87-Y89 PolarHBondContact O-N 3Å
90F74.1Confident65.9Low66 Ų6693.7 Ų93.729%0.28951%0.511SS..G310 helixtrans-986.1-177.5-63.9-73.4000113.6C83 L84 H87 E88 D92 C93C83-F90 HydrophobicContact CB-CD2 4.43Å; C83-F90 HydrophobicContact CB-CE2 4.17Å; C83-F90 WeakPolarHBondContact O-CD2 3.23Å; L84-F90 HydrophobicContact CD2-CB 4.08Å; L84-F90 HydrophobicContact CD2-CD1 3.56Å; L84-F90 HydrophobicContact CD2-CD2 4.22Å; L84-F90 HydrophobicContact CD2-CE1 3.97Å; L84-F90 HydrophobicContact CD2-CG 3.7Å; L84-F90 HydrophobicContact CD2-CZ 4.46Å; H87-F90 HydrophobicContact CB-CD2 4.33Å; H87-F90 PolarHBondContact O-N 3.15Å; E88-F90 PolarHBondContact O-N 2.95Å; F90-D92 VanDerWaalsContact C-N 3.26Å; F90-D92 PolarHBondContact O-N 3.37Å; F90-C93 HydrophobicContact CB-CB 4.22Å; F90-C93 HydrophobicContact CD1-CB 4.36Å; F90-C93 WeakPolarHBondContact O-CB 3.2Å; F90-C93 PolarHBondContact O-N 3.07Å
91K70.3Confident63.5Low161 Ų161103.8 Ų103.870%0.755%0.549SS*.THydrogen-bonded Turntrans-56.6-37-177-176.6179.3179179.60113.8E88E88-K91 WeakPolarHBondContact O-CB 3.32Å; E88-K91 PolarHBondContact O-N 3.44Å; E88-K91 VanDerWaalsContact O-N 3.1Å
92D76.8Confident62.8Low153 Ų153108.4 Ų108.482%0.81857%0.573SS**THydrogen-bonded Turntrans-100.710.6179.6-58.3-57.3000112.4F90 P94F90-D92 VanDerWaalsContact C-N 3.26Å; F90-D92 PolarHBondContact O-N 3.37Å; D92-P94 VanDerWaalsContact O-CD 3.32Å; D92-P94 WeakPolarHBondContact O-CD 3.32Å
93C69.8Low62.1Low57 Ų57113.1 Ų113.139%0.38560%0.598SS.*  trans-70.7117.3177.5-168.50000108.9F90 S95F90-C93 HydrophobicContact CB-CB 4.22Å; F90-C93 HydrophobicContact CD1-CB 4.36Å; F90-C93 WeakPolarHBondContact O-CB 3.2Å; F90-C93 PolarHBondContact O-N 3.07Å; C93-S95 PolarHBondContact O-N 2.96Å; C93-S95 PolarHBondContact O-OG 3.1Å
94P60.9Low61.1Low127 Ų127116.8 Ų116.883%0.82561%0.613SS**  trans-64.8102.5177.926.5-31.9000108.2D92D92-P94 VanDerWaalsContact O-CD 3.32Å; D92-P94 WeakPolarHBondContact O-CD 3.32Å
95S53.5Low60.5Low95 Ų95119.8 Ų119.866%0.66463%0.629SS**  trans-95.4103.3-173.34.50000109.2C93 P97C93-S95 PolarHBondContact O-N 2.96Å; C93-S95 PolarHBondContact O-OG 3.1Å; S95-P97 WeakPolarHBondContact O-CD 3.18Å
96D46.6Very low60Low152 Ų152117.7 Ų117.781%0.81363%0.631SS**  trans-76.6108.4132.9-95-63.9000104.9
97P50.3Low59.4Low54 Ų54121.2 Ų121.235%0.35164%0.644SS.*  trans-60135.4-179.923.4-31000109S95 C99 S100S95-P97 WeakPolarHBondContact O-CD 3.18Å; P97-C99 PolarHBondContact O-N 2.78Å; P97-S100 PolarHBondContact O-OG 2.83Å
98P48.5Very low58.5Low94 Ų94123.4 Ų123.461%0.6166%0.66SS**SBendtrans-70.221.1177.928.9-33.4000113.6
99C41.9Very low57.3Low63 Ų63120.5 Ų120.543%0.42665%0.653SS.*  trans-113.955169.9-108.40000109.5R77 P97R77-C99 PolarHBondContact NH1-SG 3.37Å; R77-C99 PolarHBondContact NH2-SG 3.05Å; R77-C99 VanDerWaalsContact NH2-SG 3.42Å; P97-C99 PolarHBondContact O-N 2.78Å
100S37.9Very low55.5Low87 Ų87114.7 Ų114.761%0.60865%0.645SS**  trans-123.765.7166-52.30000108.5P97P97-S100 PolarHBondContact O-OG 2.83Å
101Q35.4Very low53.8Low267 Ų267119.1 Ų119.1100%1.24868%0.677SS**  trans-161.70154.9-110.2175.60.300110.1

Retrieved 101 of 101 residues in 277 ms (Link to these results)

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