A0A096NV15_PAPAN Loading...

Beta-defensin 119

Has antibacterial activity.

AlphaFold DB , UniProt , Accession A0A096NV15, Species PAPAN (Papio anubis, Olive baboon), Gene DEFB119, Length 84 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
1M58.8Low65.9Low204 Ų204122.8 Ų122.8100%1.00563%0.626SS**  018.70-57.1-142.4-83.700114.5F5M1-F5 WeakPolarHBondContact O-CD2 3.23Å; M1-F5 VanDerWaalsContact O-CE2 3.25Å; M1-F5 WeakPolarHBondContact O-CE2 3.28Å
2K59.5Low65.4Low178 Ų178121.5 Ų121.577%0.77462%0.62SS**  trans-103.1-26.2178.2-96.7170.2161.1-179.70113.8F5 L6K2-F5 PolarHBondContact O-N 3.03Å; K2-L6 PolarHBondContact O-N 3.11Å
3S60.8Low65.1Low71 Ų71118.8 Ų118.850%0.49763%0.627SS.*Hα-helixtrans-65.5-38.6-179.946.40000112.8F5 L6 F7S3-F5 VanDerWaalsContact C-N 3.26Å; S3-F5 PolarHBondContact O-N 3.31Å; S3-L6 PolarHBondContact O-N 3.38Å; S3-L6 VanDerWaalsContact O-N 3.11Å; S3-F7 VanDerWaalsContact O-CD2 3.28Å; S3-F7 WeakPolarHBondContact O-CD2 3.44Å; S3-F7 PolarHBondContact O-N 3.48Å
4L67.8Low64.5Low121 Ų121116.4 Ų116.463%0.63462%0.62SS**Hα-helixtrans-58.8-38177.7-70.5167.5000112.3F7 L8L4-F7 PolarHBondContact O-N 3.14Å; L4-L8 PolarHBondContact O-N 2.84Å
5F69.4Low63.8Low151 Ų151117.7 Ų117.766%0.66262%0.621SS**Hα-helixtrans-68.6-35.3177.2-69.2-78.4000112.7M1 K2 S3 L8 A9M1-F5 WeakPolarHBondContact O-CD2 3.23Å; M1-F5 VanDerWaalsContact O-CE2 3.25Å; M1-F5 WeakPolarHBondContact O-CE2 3.28Å; K2-F5 PolarHBondContact O-N 3.03Å; S3-F5 VanDerWaalsContact C-N 3.26Å; S3-F5 PolarHBondContact O-N 3.31Å; F5-L8 PolarHBondContact O-N 3.39Å; F5-A9 WeakPolarHBondContact O-CB 3.36Å; F5-A9 PolarHBondContact O-N 2.98Å
6L72Confident62.8Low117 Ų117116.9 Ų116.961%0.61362%0.622SS**Hα-helixtrans-68.2-42175.5-68.6170.5000111.1K2 S3 A9 I10K2-L6 PolarHBondContact O-N 3.11Å; S3-L6 PolarHBondContact O-N 3.38Å; S3-L6 VanDerWaalsContact O-N 3.11Å; L6-A9 PolarHBondContact O-N 2.98Å; L6-I10 WeakPolarHBondContact O-CD1 3.35Å; L6-I10 VanDerWaalsContact O-CG1 3.23Å; L6-I10 WeakPolarHBondContact O-CG1 3.41Å; L6-I10 PolarHBondContact O-N 3.32Å
7F66.4Low61.9Low138 Ų138115.7 Ų115.761%0.60562%0.622SS**Hα-helixtrans-63.2-41.2173.8-82.6-73.5000112.2S3 L4 I10 L11S3-F7 VanDerWaalsContact O-CD2 3.28Å; S3-F7 WeakPolarHBondContact O-CD2 3.44Å; S3-F7 PolarHBondContact O-N 3.48Å; L4-F7 PolarHBondContact O-N 3.14Å; F7-I10 PolarHBondContact O-N 2.94Å; F7-L11 WeakPolarHBondContact O-CB 3.31Å; F7-L11 WeakPolarHBondContact O-CG 3.45Å; F7-L11 PolarHBondContact O-N 3.45Å
8L66.6Low61.2Low105 Ų105116.6 Ų116.655%0.5563%0.632SS.*Hα-helixtrans-62.1-42.8174.6-121.996.8000112.1L4 F5 I10 L11 L12L4-L8 PolarHBondContact O-N 2.84Å; F5-L8 PolarHBondContact O-N 3.39Å; L8-I10 VanDerWaalsContact C-N 3.34Å; L8-L11 PolarHBondContact O-N 2.93Å; L8-L12 WeakPolarHBondContact O-CB 3.34Å; L8-L12 WeakPolarHBondContact O-CG 3.45Å; L8-L12 PolarHBondContact O-N 3.38Å
9A69.1Low60.5Low54 Ų54118 Ų11845%0.44664%0.637SS.*Hα-helixtrans-65.5-37.6179.100000112.2F5 L6 A13F5-A9 WeakPolarHBondContact O-CB 3.36Å; F5-A9 PolarHBondContact O-N 2.98Å; L6-A9 PolarHBondContact O-N 2.98Å; A9-A13 VanDerWaalsContact O-CB 3.31Å; A9-A13 WeakPolarHBondContact O-CB 3.25Å; A9-A13 PolarHBondContact O-N 2.94Å
10I69.6Low60.1Low101 Ų101115.5 Ų115.552%0.51863%0.629SS.*Hα-helixtrans-68.9-45.5175.2-64.9161.8000110.1L6 F7 L8 L12 A13 T14L6-I10 WeakPolarHBondContact O-CD1 3.35Å; L6-I10 VanDerWaalsContact O-CG1 3.23Å; L6-I10 WeakPolarHBondContact O-CG1 3.41Å; L6-I10 PolarHBondContact O-N 3.32Å; F7-I10 PolarHBondContact O-N 2.94Å; L8-I10 VanDerWaalsContact C-N 3.34Å; I10-L12 PolarHBondContact O-N 2.97Å; I10-A13 PolarHBondContact O-N 3.44Å; I10-T14 HydrophobicContact CG2-CG2 4.28Å; I10-T14 WeakPolarHBondContact O-CB 3.2Å; I10-T14 WeakPolarHBondContact O-CG2 3.4Å; I10-T14 PolarHBondContact O-N 3.42Å; I10-T14 PolarHBondContact O-OG1 3.45Å
11L64.5Low59.4Low111 Ų111112.6 Ų112.658%0.58163%0.627SS**Hα-helixtrans-57.4-48.4176.8-76.5165.8000111.2F7 L8 A13 T14 E15F7-L11 WeakPolarHBondContact O-CB 3.31Å; F7-L11 WeakPolarHBondContact O-CG 3.45Å; F7-L11 PolarHBondContact O-N 3.45Å; L8-L11 PolarHBondContact O-N 2.93Å; L11-A13 PolarHBondContact O-N 2.95Å; L11-T14 WeakPolarHBondContact CA-OG1 3.35Å; L11-T14 CarbonylContact O-C 3.32Å; L11-T14 VanDerWaalsContact O-C 3.32Å; L11-T14 PolarHBondContact O-N 2.71Å; L11-T14 VanDerWaalsContact O-N 3.14Å; L11-T14 PolarHBondContact O-OG1 2.91Å; L11-E15 WeakPolarHBondContact O-CG 3.43Å; L11-E15 PolarHBondContact O-N 3.45Å
12L60.2Low58.9Low107 Ų107111.4 Ų111.456%0.5662%0.616SS**Hα-helixtrans-61.2-37.7175.4-77.8163.9000113.3L8 I10 T14 E15L8-L12 WeakPolarHBondContact O-CB 3.34Å; L8-L12 WeakPolarHBondContact O-CG 3.45Å; L8-L12 PolarHBondContact O-N 3.38Å; I10-L12 PolarHBondContact O-N 2.97Å; L12-T14 VanDerWaalsContact C-N 3.34Å; L12-E15 PolarHBondContact O-N 3.18Å
13A61.8Low58.9Low86 Ų86112.5 Ų112.571%0.71162%0.615SS**Hα-helixtrans-73.7-27.5175.700000112.6A9 I10 L11A9-A13 VanDerWaalsContact O-CB 3.31Å; A9-A13 WeakPolarHBondContact O-CB 3.25Å; A9-A13 PolarHBondContact O-N 2.94Å; I10-A13 PolarHBondContact O-N 3.44Å; L11-A13 PolarHBondContact O-N 2.95Å
14T57Low59Low85 Ų85116.9 Ų116.952%0.52163%0.627SS.*THydrogen-bonded Turntrans-93.36.8174.761.60000113.6I10 L11 L12 V16I10-T14 HydrophobicContact CG2-CG2 4.28Å; I10-T14 WeakPolarHBondContact O-CB 3.2Å; I10-T14 WeakPolarHBondContact O-CG2 3.4Å; I10-T14 PolarHBondContact O-N 3.42Å; I10-T14 PolarHBondContact O-OG1 3.45Å; L11-T14 WeakPolarHBondContact CA-OG1 3.35Å; L11-T14 CarbonylContact O-C 3.32Å; L11-T14 VanDerWaalsContact O-C 3.32Å; L11-T14 PolarHBondContact O-N 2.71Å; L11-T14 VanDerWaalsContact O-N 3.14Å; L11-T14 PolarHBondContact O-OG1 2.91Å; L12-T14 VanDerWaalsContact C-N 3.34Å; T14-V16 PolarHBondContact O-N 2.93Å
15E53.7Low59.3Low136 Ų136116.2 Ų116.264%0.63662%0.623SS**  trans-67.466.3154.7-62.6-166.3-167.600107.6L11 L12 P17L11-E15 WeakPolarHBondContact O-CG 3.43Å; L11-E15 PolarHBondContact O-N 3.45Å; L12-E15 PolarHBondContact O-N 3.18Å; E15-P17 WeakPolarHBondContact O-CD 3.38Å
16V48.2Very low60Low105 Ų105113.3 Ų113.364%0.63661%0.614SS**  trans-40.7118148.2177.60000103.7T14 V18T14-V16 PolarHBondContact O-N 2.93Å; V16-V18 PolarHBondContact O-N 2.9Å
17P47.9Very low60.8Low97 Ų97115.1 Ų115.163%0.6361%0.613SS**  trans-66.792.8-17827-31.6000106.1E15 I19E15-P17 WeakPolarHBondContact O-CD 3.38Å; P17-I19 HydrophobicContact CB-CB 4.22Å; P17-I19 HydrophobicContact CB-CD1 4.37Å; P17-I19 HydrophobicContact CB-CG1 4.16Å; P17-I19 PolarHBondContact O-N 2.96Å; P17-I19 VanDerWaalsContact O-N 3.07Å
18V48.7Very low61.7Low132 Ų132109.1 Ų109.180%0.859%0.588SS**  trans-73.624.9153.3-163.40000108.3V16 S20V16-V18 PolarHBondContact O-N 2.9Å; V18-S20 PolarHBondContact O-N 2.78Å
19I48.1Very low62.6Low143 Ų143107.8 Ų107.873%0.73358%0.58SS**  trans-70.966.2152.5-45.9175.3000106.8P17 G21P17-I19 HydrophobicContact CB-CB 4.22Å; P17-I19 HydrophobicContact CB-CD1 4.37Å; P17-I19 HydrophobicContact CB-CG1 4.16Å; P17-I19 PolarHBondContact O-N 2.96Å; P17-I19 VanDerWaalsContact O-N 3.07Å; I19-G21 PolarHBondContact O-N 2.98Å
20S51.8Low63.2Low67 Ų67108.9 Ų108.947%0.46960%0.596SS.*  trans-76.348.8148.8-159.70000107.6V18 K22 R23V18-S20 PolarHBondContact O-N 2.78Å; S20-K22 PolarHBondContact O-N 2.79Å; S20-R23 WeakPolarHBondContact OG-CG 3.45Å
21G46.2Very low63.8Low56 Ų56109.1 Ų109.158%0.57760%0.599SS**THydrogen-bonded Turntrans-68.5115.6173.600000106.8I19I19-G21 PolarHBondContact O-N 2.98Å
22K48.1Very low64.8Low178 Ų178105.9 Ų105.977%0.77459%0.585SS**THydrogen-bonded Turntrans55.784.8-166.7-83.5174.8169.5173.40112.4S20 H24S20-K22 PolarHBondContact O-N 2.79Å; K22-H24 PolarHBondContact O-N 2.66Å
23R58.7Low66.1Low201 Ų201100.9 Ų100.976%0.75856%0.56SS**  trans-5893.2153.3-70.2178.7-171.71480.7107.5S20 I25S20-R23 WeakPolarHBondContact OG-CG 3.45Å; R23-I25 PolarHBondContact O-N 3.07Å
24H63Low67.5Low164 Ų16499.1 Ų99.176%0.75954%0.538SS*.  trans-53.8117.6164.1-81-90.3000105.9K22 L26K22-H24 PolarHBondContact O-N 2.66Å; H24-L26 PolarHBondContact O-N 2.9Å
25I73.8Confident69.1Low106 Ų10695.7 Ų95.754%0.54452%0.517SS..  trans-66.694.2-179.8-62.8177.4000105.6R23 R27 I34R23-I25 PolarHBondContact O-N 3.07Å; I25-R27 HydrophobicContact CG2-CG 4.27Å; I25-R27 PolarHBondContact O-N 3.44Å; I25-R27 VanDerWaalsContact O-N 3.13Å; I25-I34 HydrophobicContact CG2-CB 4.34Å; I25-I34 HydrophobicContact CG2-CD1 3.94Å; I25-I34 HydrophobicContact CG2-CG1 3.85Å; I25-I34 HydrophobicContact CG2-CG2 3.62Å
26L85.7Confident70.8Confident90 Ų9093.1 Ų93.147%0.47150%0.501SS..  trans-72.1110.1175.1-170.874.5000106.4H24 C35 C49H24-L26 PolarHBondContact O-N 2.9Å; L26-C35 HydrophobicContact CB-CB 4.02Å; L26-C35 HydrophobicContact CD2-CB 4.15Å; L26-C35 HydrophobicContact CG-CB 4.39Å; L26-C35 WeakPolarHBondContact O-CB 3.41Å; L26-C35 PolarHBondContact O-N 2.05Å; L26-C35 PolarHBondContact O-SG 2.88Å; L26-C35 VanDerWaalsContact O-SG 3.4Å; L26-C49 HydrophobicContact CD2-CB 4.43Å
27R88Confident72.8Confident155 Ų15592.5 Ų92.559%0.58551%0.508SS*.EExtended strand (participates in β ladder)trans-82.1148.3178.8-67.8-176.9179.9-175.3-2.2109.6I25 N31 G33I25-R27 HydrophobicContact CG2-CG 4.27Å; I25-R27 PolarHBondContact O-N 3.44Å; I25-R27 VanDerWaalsContact O-N 3.13Å; R27-N31 VanDerWaalsContact CB-OD1 3.31Å; R27-N31 WeakPolarHBondContact CB-OD1 3.4Å; R27-N31 WeakPolarHBondContact CD-OD1 3.28Å; R27-G33 WeakPolarHBondContact CA-O 3.01Å
28C86.1Confident74.7Confident13 Ų1392.4 Ų92.49%0.08851%0.509CS..EExtended strand (participates in β ladder)trans-129.9165.9176.851.50000109.5G30 N31 S32 G33 I34 C55C28-G30 PolarHBondContact O-N 3.4Å; C28-N31 PolarHBondContact O-N 3.01Å; C28-N31 VanDerWaalsContact O-N 3.16Å; C28-S32 PolarHBondContact O-N 3.35Å; C28-G33 PolarHBondContact N-O 3.22Å; C28-G33 PolarHBondContact O-N 2.92Å; C28-I34 PolarHBondContact SG-N 2.02Å; C28-C55 HydrophobicContact CB-CB 3.83Å; C28-C55 WeakPolarHBondContact CB-SG 3.31Å; C28-C55 VanDerWaalsContact SG-CA 3.53Å; C28-C55 WeakPolarHBondContact SG-CB 3.45Å; C28-C55 CovalentContact SG-SG 2.02Å; C28-C55 PolarHBondContact SG-SG 2.8Å
29M84.1Confident76.7Confident76 Ų7687.5 Ų87.537%0.37448%0.48SS..THydrogen-bonded Turntrans55.349.9171.6-161.2137.1-171.700113.5N31 S32 L47 L57 I63M29-N31 VanDerWaalsContact C-N 3.34Å; M29-N31 PolarHBondContact O-N 3.3Å; M29-S32 WeakPolarHBondContact CB-OG 3.49Å; M29-S32 PolarHBondContact O-N 2.02Å; M29-S32 PolarHBondContact O-OG 2.86Å; M29-L47 HydrophobicContact SD-CD2 3.82Å; M29-L57 HydrophobicContact CB-CD1 4.43Å; M29-L57 HydrophobicContact CG-CD1 4.29Å; M29-L57 HydrophobicContact SD-CD1 3.55Å; M29-L57 VanDerWaalsContact SD-CD1 3.55Å; M29-I63 HydrophobicContact CE-CB 4.09Å; M29-I63 HydrophobicContact CE-CD1 3.79Å; M29-I63 HydrophobicContact CE-CG1 3.95Å; M29-I63 HydrophobicContact CE-CG2 3.15Å; M29-I63 HydrophobicContact SD-CD1 3.97Å
30G82.1Confident78.7Confident77 Ų7786.6 Ų86.679%0.79447%0.471SS*.THydrogen-bonded Turntrans66.431.2179.700000114.3C28 S32C28-G30 PolarHBondContact O-N 3.4Å; G30-S32 VanDerWaalsContact C-N 3.29Å; G30-S32 PolarHBondContact O-N 2.84Å
31N82.8Confident80.4Confident106 Ų10693.3 Ų93.357%0.56749%0.492SS*.THydrogen-bonded Turntrans75.81.5-176.7-55.1-51.3000116.7R27 C28 M29 G33R27-N31 VanDerWaalsContact CB-OD1 3.31Å; R27-N31 WeakPolarHBondContact CB-OD1 3.4Å; R27-N31 WeakPolarHBondContact CD-OD1 3.28Å; C28-N31 PolarHBondContact O-N 3.01Å; C28-N31 VanDerWaalsContact O-N 3.16Å; M29-N31 VanDerWaalsContact C-N 3.34Å; M29-N31 PolarHBondContact O-N 3.3Å; N31-G33 VanDerWaalsContact C-N 3.28Å; N31-G33 PolarHBondContact O-N 3.35Å
32S84.6Confident82.2Confident44 Ų4496.1 Ų96.131%0.30849%0.494SS..THydrogen-bonded Turntrans-71-24.517460.20000113.2C28 M29 G30 L57C28-S32 PolarHBondContact O-N 3.35Å; M29-S32 WeakPolarHBondContact CB-OG 3.49Å; M29-S32 PolarHBondContact O-N 2.02Å; M29-S32 PolarHBondContact O-OG 2.86Å; G30-S32 VanDerWaalsContact C-N 3.29Å; G30-S32 PolarHBondContact O-N 2.84Å; S32-L57 VanDerWaalsContact O-CD2 3.28Å; S32-L57 WeakPolarHBondContact O-CD2 2.97Å; S32-L57 VanDerWaalsContact OG-CD2 3.25Å; S32-L57 WeakPolarHBondContact OG-CD2 3.02Å
33G88.9Confident84.2Confident2 Ų289.5 Ų89.52%0.02147%0.466CS..EExtended strand (participates in β ladder)trans-125.7168.8-174.600000114.4R27 C28 N31 C56 L57R27-G33 WeakPolarHBondContact CA-O 3.01Å; C28-G33 PolarHBondContact N-O 3.22Å; C28-G33 PolarHBondContact O-N 2.92Å; N31-G33 VanDerWaalsContact C-N 3.28Å; N31-G33 PolarHBondContact O-N 3.35Å; G33-C56 WeakPolarHBondContact CA-O 3.03Å; G33-L57 VanDerWaalsContact N-CD2 3.32Å
34I90.9Very high85.6Confident48 Ų4884.4 Ų84.425%0.24645%0.45CS..EExtended strand (participates in β ladder)trans-127.5129.8178.5-57.9173.8000109.9I25 C28 R36 C56I25-I34 HydrophobicContact CG2-CB 4.34Å; I25-I34 HydrophobicContact CG2-CD1 3.94Å; I25-I34 HydrophobicContact CG2-CG1 3.85Å; I25-I34 HydrophobicContact CG2-CG2 3.62Å; C28-I34 PolarHBondContact SG-N 2.02Å; I34-R36 HydrophobicContact CG2-CG 3.87Å; I34-R36 PolarHBondContact O-N 3.41Å; I34-C56 PolarHBondContact N-O 3.03Å; I34-C56 PolarHBondContact O-N 3.03Å
35C90.6Very high86.8Confident13 Ų1380.9 Ų80.99%0.08844%0.442CS..EExtended strand (participates in β ladder)trans-70.8121.1171.7-57.80000110.6L26 C49 Q53 A54L26-C35 HydrophobicContact CB-CB 4.02Å; L26-C35 HydrophobicContact CD2-CB 4.15Å; L26-C35 HydrophobicContact CG-CB 4.39Å; L26-C35 WeakPolarHBondContact O-CB 3.41Å; L26-C35 PolarHBondContact O-N 2.05Å; L26-C35 PolarHBondContact O-SG 2.88Å; L26-C35 VanDerWaalsContact O-SG 3.4Å; C35-C49 HydrophobicContact CB-CB 3.74Å; C35-C49 WeakPolarHBondContact CB-SG 3.36Å; C35-C49 WeakPolarHBondContact SG-CB 3.19Å; C35-C49 CovalentContact SG-SG 2.02Å; C35-C49 PolarHBondContact SG-SG 3.48Å; C35-Q53 HydrophobicContact CB-CB 4.46Å; C35-A54 WeakPolarHBondContact CA-O 3.02Å
36R89.4Confident87.3Confident82 Ų8280.2 Ų80.231%0.30943%0.433SS..EExtended strand (participates in β ladder)trans-142.9155.9178-57.6179.6-179.4-110.5-4.4109.6I34 S38 Q53 A54I34-R36 HydrophobicContact CG2-CG 3.87Å; I34-R36 PolarHBondContact O-N 3.41Å; R36-S38 VanDerWaalsContact C-N 3.26Å; R36-S38 WeakPolarHBondContact CB-O 3.4Å; R36-S38 PolarHBondContact O-N 2.79Å; R36-Q53 WeakPolarHBondContact O-CB 3.04Å; R36-A54 PolarHBondContact N-O 3.06Å; R36-A54 PolarHBondContact O-N 3.49Å; R36-A54 VanDerWaalsContact O-O 3.07Å
37A89Confident87.3Confident93 Ų9379.4 Ų79.477%0.76943%0.429SS*.SBendtrans-65.1-32.9173.200000112.3
38S88.9Confident87.3Confident95 Ų9580.5 Ų80.566%0.66444%0.435SS*.SBendtrans-142.4143.1175-176.10000110.2R36R36-S38 VanDerWaalsContact C-N 3.26Å; R36-S38 WeakPolarHBondContact CB-O 3.4Å; R36-S38 PolarHBondContact O-N 2.79Å
39C89.7Confident87.3Confident28 Ų2880.7 Ų80.719%0.18944%0.436CS..  trans-80.7153.7176.3-57.50000111.5E43 C56C39-E43 HydrophobicContact CB-CB 3.85Å; C39-C56 WeakPolarHBondContact CA-SG 3.35Å; C39-C56 HydrophobicContact CB-CB 3.74Å; C39-C56 WeakPolarHBondContact CB-SG 3.28Å; C39-C56 WeakPolarHBondContact SG-CA 3.35Å; C39-C56 WeakPolarHBondContact SG-CB 3.45Å; C39-C56 CovalentContact SG-SG 2.05Å; C39-C56 PolarHBondContact SG-SG 3.17Å
40K90.1Very high87.1Confident124 Ų12488.3 Ų88.354%0.53946%0.46SS..  trans-71.4165.7172.5-64.2179.4-179.1175.80110.7N42 E43K40-N42 PolarHBondContact O-N 3.05Å; K40-E43 HydrophobicContact CB-CB 4.42Å; K40-E43 HydrophobicContact CB-CG 4.11Å; K40-E43 PolarHBondContact N-OE2 2.91Å; K40-E43 PolarHBondContact O-N 3.1Å
41K87.8Confident87.1Confident208 Ų20890.1 Ų90.190%0.90445%0.452SS*.THydrogen-bonded Turntrans-53.8-29.4-179.4-165.5178.2-179-177.20114.6
42N85.2Confident87.1Confident115 Ų11594.9 Ų94.962%0.61546%0.463SS*.THydrogen-bonded Turntrans-105.512.8-178.5-56.9-18.4000112.7K40 S59K40-N42 PolarHBondContact O-N 3.05Å; N42-S59 PolarHBondContact O-N 2.94Å; N42-S59 PolarHBondContact O-OG 2.71Å
43E90Very high87.2Confident40 Ų4096 Ų9619%0.18746%0.464CS..EExtended strand (participates in β ladder)trans-114150.4177.1-69.3168.8179.100109.3C39 K40 C56 L57C39-E43 HydrophobicContact CB-CB 3.85Å; K40-E43 HydrophobicContact CB-CB 4.42Å; K40-E43 HydrophobicContact CB-CG 4.11Å; K40-E43 PolarHBondContact N-OE2 2.91Å; K40-E43 PolarHBondContact O-N 3.1Å; E43-C56 HydrophobicContact CB-CB 4.16Å; E43-C56 HydrophobicContact CG-CB 4.5Å; E43-C56 WeakPolarHBondContact OE2-CB 3.25Å; E43-L57 CarbonylContact C-O 3.42Å; E43-L57 WeakPolarHBondContact CA-O 3.43Å; E43-L57 WeakPolarHBondContact CB-O 3.12Å
44Q87.1Confident87.2Confident94 Ų9496.6 Ų96.644%0.43947%0.468SS..EExtended strand (participates in β ladder)trans-116.2141.2172.9-76.1-178.6-14.200110.4Y46 L57Q44-Y46 HydrophobicContact CB-CD2 4.11Å; Q44-Y46 HydrophobicContact CB-CE2 3.6Å; Q44-Y46 VanDerWaalsContact O-CD2 3.29Å; Q44-Y46 WeakPolarHBondContact O-CD2 3.14Å; Q44-Y46 PolarHBondContact OE1-OH 3.35Å; Q44-L57 PolarHBondContact N-O 3.35Å; Q44-L57 PolarHBondContact O-N 3.13Å
45P89.1Confident87.2Confident90 Ų9094.3 Ų94.358%0.58446%0.456SS*.EExtended strand (participates in β ladder)trans-78.6128170.431.9-31.7000109.6A54P45-A54 HydrophobicContact CB-CB 3.98Å
46Y84Confident87.3Confident92 Ų9293.8 Ų93.836%0.36145%0.453SS..EExtended strand (participates in β ladder)trans-116.9-35.5-179.7-77.1-88.6000114.4Q44 C55 L57 I63Q44-Y46 HydrophobicContact CB-CD2 4.11Å; Q44-Y46 HydrophobicContact CB-CE2 3.6Å; Q44-Y46 VanDerWaalsContact O-CD2 3.29Å; Q44-Y46 WeakPolarHBondContact O-CD2 3.14Å; Q44-Y46 PolarHBondContact OE1-OH 3.35Å; Y46-C55 PolarHBondContact N-O 3.02Å; Y46-L57 HydrophobicContact CD2-CB 3.68Å; Y46-L57 HydrophobicContact CD2-CD1 3.59Å; Y46-L57 HydrophobicContact CD2-CG 4.12Å; Y46-L57 HydrophobicContact CE2-CB 3.74Å; Y46-L57 HydrophobicContact CE2-CD1 4.2Å; Y46-L57 HydrophobicContact CG-CD1 3.98Å; Y46-I63 HydrophobicContact CD1-CD1 3.12Å; Y46-I63 HydrophobicContact CD1-CG1 4.32Å; Y46-I63 HydrophobicContact CD2-CD1 3.67Å; Y46-I63 HydrophobicContact CE1-CD1 3.24Å; Y46-I63 HydrophobicContact CE1-CG1 4.03Å; Y46-I63 HydrophobicContact CE2-CD1 3.78Å; Y46-I63 HydrophobicContact CG-CD1 3.28Å
47L85.2Confident87.3Confident73 Ų7390 Ų9038%0.38244%0.439SS..EExtended strand (participates in β ladder)trans-150.2168.9179.761.788.2000110.8M29 C55M29-L47 HydrophobicContact SD-CD2 3.82Å; L47-C55 HydrophobicContact CD1-CB 3.5Å; L47-C55 HydrophobicContact CG-CB 3.7Å; L47-C55 VanDerWaalsContact O-CB 3.28Å; L47-C55 WeakPolarHBondContact O-CB 3.29Å; L47-C55 PolarHBondContact O-N 3.23Å
48Y87.2Confident87.1Confident178 Ų17890.2 Ų90.270%0.69842%0.424SS*.EExtended strand (participates in β ladder)trans-98.4136.4176.4-66-75.7000111.8Y52 Q53Y48-Y52 WeakPolarHBondContact CD1-O 3.04Å; Y48-Q53 CarbonylContact C-O 3.57Å; Y48-Q53 WeakPolarHBondContact CA-O 3.49Å
49C87.8Confident86.6Confident16 Ų1688.8 Ų88.811%0.10841%0.414CS..  trans-79.8171.5169.8-57.80000110.8L26 C35 N51 Y52 Q53L26-C49 HydrophobicContact CD2-CB 4.43Å; C35-C49 HydrophobicContact CB-CB 3.74Å; C35-C49 WeakPolarHBondContact CB-SG 3.36Å; C35-C49 WeakPolarHBondContact SG-CB 3.19Å; C35-C49 CovalentContact SG-SG 2.02Å; C35-C49 PolarHBondContact SG-SG 3.48Å; C49-N51 PolarHBondContact O-N 2.65Å; C49-Y52 PolarHBondContact O-N 3.18Å; C49-Q53 HydrophobicContact CB-CB 4.43Å; C49-Q53 PolarHBondContact N-O 3.5Å
50R79.6Confident85.9Confident236 Ų23695.1 Ų95.189%0.89144%0.435SS*.THydrogen-bonded Turntrans-55.1-23.2-175.6-164.5174.8-178.6-177.30.3115
51N81.8Confident84.8Confident115 Ų11591.8 Ų91.862%0.61542%0.422SS*.THydrogen-bonded Turntrans-101.224.4177.6-68.1-3.3000113.2C49 Q53C49-N51 PolarHBondContact O-N 2.65Å; N51-Q53 HydrophobicContact CB-CG 4.33Å; N51-Q53 PolarHBondContact O-N 3.33Å
52Y81.6Confident83.7Confident206 Ų20693.5 Ų93.581%0.80842%0.423SS*.SBendtrans57.714.4-174.8-57.5-84.5000114.7Y48 C49Y48-Y52 WeakPolarHBondContact CD1-O 3.04Å; C49-Y52 PolarHBondContact O-N 3.18Å
53Q87.3Confident82.6Confident68 Ų6890.3 Ų90.332%0.31841%0.405SS..  trans-74.8145.9172.4-70.6-178.2-9.100109.9C35 R36 Y48 C49 N51C35-Q53 HydrophobicContact CB-CB 4.46Å; R36-Q53 WeakPolarHBondContact O-CB 3.04Å; Y48-Q53 CarbonylContact C-O 3.57Å; Y48-Q53 WeakPolarHBondContact CA-O 3.49Å; C49-Q53 HydrophobicContact CB-CB 4.43Å; C49-Q53 PolarHBondContact N-O 3.5Å; N51-Q53 HydrophobicContact CB-CG 4.33Å; N51-Q53 PolarHBondContact O-N 3.33Å
54A89.5Confident81.1Confident14 Ų1492.4 Ų92.412%0.11642%0.424CS..EExtended strand (participates in β ladder)trans-70.6133.4174.300000110.4C35 R36 P45 C56C35-A54 WeakPolarHBondContact CA-O 3.02Å; R36-A54 PolarHBondContact N-O 3.06Å; R36-A54 PolarHBondContact O-N 3.49Å; R36-A54 VanDerWaalsContact O-O 3.07Å; P45-A54 HydrophobicContact CB-CB 3.98Å; A54-C56 PolarHBondContact O-N 2.76Å
55C90.9Very high79.6Confident0 Ų095.9 Ų95.90%045%0.445CS..EExtended strand (participates in β ladder)trans-77.7107.1163.5177.60000108.1C28 Y46 L47C28-C55 HydrophobicContact CB-CB 3.83Å; C28-C55 WeakPolarHBondContact CB-SG 3.31Å; C28-C55 VanDerWaalsContact SG-CA 3.53Å; C28-C55 WeakPolarHBondContact SG-CB 3.45Å; C28-C55 CovalentContact SG-SG 2.02Å; C28-C55 PolarHBondContact SG-SG 2.8Å; Y46-C55 PolarHBondContact N-O 3.02Å; L47-C55 HydrophobicContact CD1-CB 3.5Å; L47-C55 HydrophobicContact CG-CB 3.7Å; L47-C55 VanDerWaalsContact O-CB 3.28Å; L47-C55 WeakPolarHBondContact O-CB 3.29Å; L47-C55 PolarHBondContact O-N 3.23Å
56C91.6Very high77.8Confident3 Ų396 Ų962%0.0245%0.448CS..EExtended strand (participates in β ladder)trans-92.6123.1-177.9-58.60000109.8G33 I34 C39 E43 A54G33-C56 WeakPolarHBondContact CA-O 3.03Å; I34-C56 PolarHBondContact N-O 3.03Å; I34-C56 PolarHBondContact O-N 3.03Å; C39-C56 WeakPolarHBondContact CA-SG 3.35Å; C39-C56 HydrophobicContact CB-CB 3.74Å; C39-C56 WeakPolarHBondContact CB-SG 3.28Å; C39-C56 WeakPolarHBondContact SG-CA 3.35Å; C39-C56 WeakPolarHBondContact SG-CB 3.45Å; C39-C56 CovalentContact SG-SG 2.05Å; C39-C56 PolarHBondContact SG-SG 3.17Å; E43-C56 HydrophobicContact CB-CB 4.16Å; E43-C56 HydrophobicContact CG-CB 4.5Å; E43-C56 WeakPolarHBondContact OE2-CB 3.25Å; A54-C56 PolarHBondContact O-N 2.76Å
57L89.4Confident76.1Confident2 Ų295.9 Ų95.91%0.0147%0.474CS..EExtended strand (participates in β ladder)trans-121.1153.2178.6-70.5161.4000109.8M29 S32 G33 E43 Q44 Y46 I63M29-L57 HydrophobicContact CB-CD1 4.43Å; M29-L57 HydrophobicContact CG-CD1 4.29Å; M29-L57 HydrophobicContact SD-CD1 3.55Å; M29-L57 VanDerWaalsContact SD-CD1 3.55Å; S32-L57 VanDerWaalsContact O-CD2 3.28Å; S32-L57 WeakPolarHBondContact O-CD2 2.97Å; S32-L57 VanDerWaalsContact OG-CD2 3.25Å; S32-L57 WeakPolarHBondContact OG-CD2 3.02Å; G33-L57 VanDerWaalsContact N-CD2 3.32Å; E43-L57 CarbonylContact C-O 3.42Å; E43-L57 WeakPolarHBondContact CA-O 3.43Å; E43-L57 WeakPolarHBondContact CB-O 3.12Å; Q44-L57 PolarHBondContact N-O 3.35Å; Q44-L57 PolarHBondContact O-N 3.13Å; Y46-L57 HydrophobicContact CD2-CB 3.68Å; Y46-L57 HydrophobicContact CD2-CD1 3.59Å; Y46-L57 HydrophobicContact CD2-CG 4.12Å; Y46-L57 HydrophobicContact CE2-CB 3.74Å; Y46-L57 HydrophobicContact CE2-CD1 4.2Å; Y46-L57 HydrophobicContact CG-CD1 3.98Å; L57-I63 HydrophobicContact CD1-CD1 3.41Å; L57-I63 VanDerWaalsContact CD1-CD1 3.41Å; L57-I63 HydrophobicContact CD1-CG1 4.3Å
58Q85.1Confident74.2Confident97 Ų97101 Ų10145%0.45349%0.493SS..EExtended strand (participates in β ladder)trans-66.1140.9177.7-147153.8-16.500110.5Y60 M61Q58-Y60 HydrophobicContact CB-CD1 4.34Å; Q58-Y60 HydrophobicContact CB-CE1 4.06Å; Q58-Y60 HydrophobicContact CB-CE2 4.32Å; Q58-Y60 HydrophobicContact CG-CD1 3.75Å; Q58-Y60 HydrophobicContact CG-CE1 3.37Å; Q58-Y60 HydrophobicContact CG-CE2 4.49Å; Q58-Y60 PolarHBondContact NE2-OH 2.98Å; Q58-Y60 PolarHBondContact O-N 3.24Å; Q58-Y60 VanDerWaalsContact O-N 3.14Å; Q58-Y60 PolarHBondContact OE1-OH 3.14Å; Q58-M61 VanDerWaalsContact O-CB 3.22Å; Q58-M61 WeakPolarHBondContact O-CB 3.22Å; Q58-M61 PolarHBondContact O-N 3.18Å
59S79.2Confident72.3Confident66 Ų66101.3 Ų101.346%0.46250%0.501SS..THydrogen-bonded Turntrans-62.6-22.8-172.656.10000114.9N42 M61N42-S59 PolarHBondContact O-N 2.94Å; N42-S59 PolarHBondContact O-OG 2.71Å; S59-M61 VanDerWaalsContact C-N 3.31Å
60Y73.9Confident70.6Confident160 Ų160106.6 Ų106.663%0.62752%0.524SS*.THydrogen-bonded Turntrans-82.2-8.4176.162.1-113.8000113.7Q58 R62Q58-Y60 HydrophobicContact CB-CD1 4.34Å; Q58-Y60 HydrophobicContact CB-CE1 4.06Å; Q58-Y60 HydrophobicContact CB-CE2 4.32Å; Q58-Y60 HydrophobicContact CG-CD1 3.75Å; Q58-Y60 HydrophobicContact CG-CE1 3.37Å; Q58-Y60 HydrophobicContact CG-CE2 4.49Å; Q58-Y60 PolarHBondContact NE2-OH 2.98Å; Q58-Y60 PolarHBondContact O-N 3.24Å; Q58-Y60 VanDerWaalsContact O-N 3.14Å; Q58-Y60 PolarHBondContact OE1-OH 3.14Å; Y60-R62 PolarHBondContact O-N 3.46Å; Y60-R62 VanDerWaalsContact O-N 3.15Å
61M67.9Low68.9Low55 Ų55102 Ų10227%0.27152%0.517SS..  trans-69.9112.6-176.6-152.887.5178.400108.9Q58 S59 I63Q58-M61 VanDerWaalsContact O-CB 3.22Å; Q58-M61 WeakPolarHBondContact O-CB 3.22Å; Q58-M61 PolarHBondContact O-N 3.18Å; S59-M61 VanDerWaalsContact C-N 3.31Å; M61-I63 PolarHBondContact O-N 3.26Å
62R64.9Low67.5Low244 Ų244101.6 Ų101.692%0.92152%0.519SS*.  trans-80.997.4175.5-73.7-174.2171.1-179.7-1.7109Y60 S64Y60-R62 PolarHBondContact O-N 3.46Å; Y60-R62 VanDerWaalsContact O-N 3.15Å; R62-S64 PolarHBondContact O-N 2.8Å
63I62.7Low66Low47 Ų4798.3 Ų98.324%0.24152%0.515CS..  trans-75.7108.9175.2-58.9-177.3000108.9M29 Y46 L57 M61 I65M29-I63 HydrophobicContact CE-CB 4.09Å; M29-I63 HydrophobicContact CE-CD1 3.79Å; M29-I63 HydrophobicContact CE-CG1 3.95Å; M29-I63 HydrophobicContact CE-CG2 3.15Å; M29-I63 HydrophobicContact SD-CD1 3.97Å; Y46-I63 HydrophobicContact CD1-CD1 3.12Å; Y46-I63 HydrophobicContact CD1-CG1 4.32Å; Y46-I63 HydrophobicContact CD2-CD1 3.67Å; Y46-I63 HydrophobicContact CE1-CD1 3.24Å; Y46-I63 HydrophobicContact CE1-CG1 4.03Å; Y46-I63 HydrophobicContact CE2-CD1 3.78Å; Y46-I63 HydrophobicContact CG-CD1 3.28Å; L57-I63 HydrophobicContact CD1-CD1 3.41Å; L57-I63 VanDerWaalsContact CD1-CD1 3.41Å; L57-I63 HydrophobicContact CD1-CG1 4.3Å; M61-I63 PolarHBondContact O-N 3.26Å; I63-I65 PolarHBondContact O-N 3.39Å
64S56.9Low64.2Low84 Ų84104.9 Ų104.959%0.58754%0.537SS*.  trans-75.3112.5164.258.40000108.7R62 S66R62-S64 PolarHBondContact O-N 2.8Å; S64-S66 PolarHBondContact O-N 3.42Å; S64-S66 VanDerWaalsContact O-N 3.1Å
65I55.3Low62.4Low168 Ų168107.4 Ų107.486%0.86255%0.554SS**SBendtrans-64-13.5177-61.4170.3000111.7I63 G67I63-I65 PolarHBondContact O-N 3.39Å; I65-G67 PolarHBondContact O-N 3.16Å
66S51.4Low60.5Low93 Ų93118 Ų11865%0.6560%0.595SS**SBendtrans-77.5109.1168.5-175.40000109.4S64 K68S64-S66 PolarHBondContact O-N 3.42Å; S64-S66 VanDerWaalsContact O-N 3.1Å; S66-K68 PolarHBondContact O-N 3.15Å
67G48.3Very low58.8Low88 Ų88126.2 Ų126.291%0.90763%0.634SS**  trans-64.463.1-177.200000114.9I65I65-G67 PolarHBondContact O-N 3.16Å
68K45.4Very low57Low181 Ų181134.7 Ų134.779%0.78767%0.671SS**  trans-99.5113.6164.8-128.1177.4-179.5174.10106.9S66 E70S66-K68 PolarHBondContact O-N 3.15Å; K68-E70 PolarHBondContact O-N 3.4Å
69E48.7Very low55.4Low184 Ų184138 Ų13886%0.8669%0.686SS**  trans-36.4123.7164.3-169.1161.6-16900109.6N71E69-N71 PolarHBondContact O-N 2.97Å
70E50.5Low53.6Low127 Ų127144.4 Ų144.459%0.59370%0.7SS**  trans-62.992.1176.7-175.9-179-176.900107.2K68 T72K68-E70 PolarHBondContact O-N 3.4Å; E70-T72 HydrophobicContact CG-CG2 4.49Å; E70-T72 PolarHBondContact O-N 2.82Å
71N45.5Very low52.6Low139 Ų139141.2 Ų141.274%0.74370%0.699SS**  trans-67.5101.8171.2-144.2-18.2000105.4E69 D73E69-N71 PolarHBondContact O-N 2.97Å; N71-D73 PolarHBondContact O-N 2.99Å
72T51.4Low52Low107 Ų107148.4 Ų148.466%0.65672%0.723SS**  trans-68.426.3179.450.10000113E70 W74E70-T72 HydrophobicContact CG-CG2 4.49Å; E70-T72 PolarHBondContact O-N 2.82Å; T72-W74 VanDerWaalsContact C-N 3.29Å; T72-W74 PolarHBondContact O-N 2.81Å
73D49.4Very low51.4Low138 Ų138143.7 Ų143.774%0.73872%0.716SS**  trans-87.577.7172.2-138.312000107.1N71 S75N71-D73 PolarHBondContact O-N 2.99Å; D73-S75 PolarHBondContact O-N 3.17Å
74W50Low50.9Low206 Ų206151 Ų15178%0.7877%0.766SS**  trans-66.481.7172.7-75.497.2000109.2T72 Y76T72-W74 VanDerWaalsContact C-N 3.29Å; T72-W74 PolarHBondContact O-N 2.81Å; W74-Y76 PolarHBondContact O-N 3.1Å
75S51.8Low50.6Low66 Ų66154.4 Ų154.446%0.46278%0.775SS.*  trans-68.4117.4162.566.50000107.5D73 E77D73-S75 PolarHBondContact O-N 3.17Å; S75-E77 PolarHBondContact O-N 2.79Å
76Y51.8Low50.4Low222 Ų222153.6 Ų153.687%0.87177%0.77SS**G310 helixtrans-57.36.4174.5-81.4-92.6000114.7W74W74-Y76 PolarHBondContact O-N 3.1Å
77E54.6Low50.3Low176 Ų176157 Ų15782%0.82278%0.777SS**G310 helixtrans-86-6-169.6-119.8179.2163.800115.3S75S75-E77 PolarHBondContact O-N 2.79Å
78K51.6Low50.5Low181 Ų181161.1 Ų161.179%0.78777%0.769SS**G310 helixtrans-11420.4-176-59.6-167.6-170.8178.40115.1W80K78-W80 PolarHBondContact O-N 3.13Å; K78-W80 VanDerWaalsContact O-N 3.1Å
79Q51.4Low50.8Low167 Ų167159.8 Ų159.878%0.7877%0.768SS**  trans-74.5101.1174.2-164.6107.7-12.100110.3
80W42.2Very low50.9Low200 Ų200158.2 Ų158.276%0.75876%0.762SS**  trans-96.1151.2155.4-84.292.7000109.2K78 R82K78-W80 PolarHBondContact O-N 3.13Å; K78-W80 VanDerWaalsContact O-N 3.1Å; W80-R82 HydrophobicContact CZ3-CB 4.48Å
81P52.6Low50.9Low93 Ų93160.4 Ų160.460%0.60477%0.774SS**  cis-89.5148.5333.2-31.2000113.5L83P81-L83 PolarHBondContact O-N 3.29Å; P81-L83 VanDerWaalsContact O-N 3.13Å
82R56.3Low51.3Low205 Ų205162.1 Ų162.177%0.77478%0.777SS**  trans-72101.2160.3-60.7-169.6-169.2-172.32.7107W80W80-R82 HydrophobicContact CZ3-CB 4.48Å
83L50.7Low51.3Low146 Ų146166.7 Ų166.776%0.76479%0.787SS**  trans-69.2143.2165-66.1168000107.6P81P81-L83 PolarHBondContact O-N 3.29Å; P81-L83 VanDerWaalsContact O-N 3.13Å
84P53.7Low51.5Low200 Ų200169.3 Ų169.3100%1.29979%0.791SS**  trans-60.10-171.525.3-34.5000113.7

Retrieved 84 of 84 residues in 203.7 ms (Link to these results)