A0A096MV22_PAPAN Loading...

Beta-defensin

Has antibacterial activity.

AlphaFold DB , UniProt , Accession A0A096MV22, Species PAPAN (Papio anubis, Olive baboon), Gene DEFB135, Length 76 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
1M52.6Low78.9Confident232 Ų232112.4 Ų112.4100%1.14363%0.626SS**  0-6.70-71.4-175.6-112.200114.3
2A58.6Low79.8Confident74 Ų74109.9 Ų109.961%0.61262%0.616SS**Hα-helixtrans-81.7-25.9-179.800000115R4 S5 V6A2-R4 PolarHBondContact O-N 2.99Å; A2-S5 PolarHBondContact O-N 3.14Å; A2-V6 VanDerWaalsContact O-CG2 3.31Å; A2-V6 WeakPolarHBondContact O-CG2 3.3Å; A2-V6 PolarHBondContact O-N 2.84Å; A2-V6 VanDerWaalsContact O-N 3.16Å
3T70.8Confident80.2Confident107 Ų107108.4 Ų108.466%0.65661%0.605SS**Hα-helixtrans-68.7-37.8-172.251.60000113.9L7T3-L7 WeakPolarHBondContact O-CB 3.45Å; T3-L7 WeakPolarHBondContact O-CD1 3.13Å; T3-L7 WeakPolarHBondContact O-CG 2.98Å; T3-L7 PolarHBondContact O-N 3.01Å
4R75.6Confident80.5Confident202 Ų202108.7 Ų108.776%0.76261%0.605SS**Hα-helixtrans-69-37.5177.1-81-174.3148-168.9-6.3112.9A2 L7 L8A2-R4 PolarHBondContact O-N 2.99Å; R4-L7 PolarHBondContact O-N 2.81Å; R4-L8 VanDerWaalsContact O-CG 3.31Å; R4-L8 WeakPolarHBondContact O-CG 3.26Å; R4-L8 PolarHBondContact O-N 3.49Å
5S81.6Confident80.7Confident82 Ų82109.3 Ų109.357%0.57361%0.606SS**Hα-helixtrans-69-39.4178-178.30000111.3A2 L8 A9A2-S5 PolarHBondContact O-N 3.14Å; S5-L8 PolarHBondContact O-N 2.88Å; S5-A9 PolarHBondContact O-N 3.02Å
6V85.9Confident80.5Confident84 Ų84109.9 Ų109.951%0.50961%0.606SS.*Hα-helixtrans-64.6-44.6174.1174.20000111.3A2 L8 A9 L10A2-V6 VanDerWaalsContact O-CG2 3.31Å; A2-V6 WeakPolarHBondContact O-CG2 3.3Å; A2-V6 PolarHBondContact O-N 2.84Å; A2-V6 VanDerWaalsContact O-N 3.16Å; V6-L8 VanDerWaalsContact C-N 3.33Å; V6-L8 PolarHBondContact O-N 3.13Å; V6-A9 PolarHBondContact O-N 3.47Å; V6-L10 HydrophobicContact CG1-CD1 4.2Å; V6-L10 WeakPolarHBondContact O-CG 3.17Å; V6-L10 PolarHBondContact O-N 3.13Å
7L86.1Confident80.3Confident107 Ų107113.1 Ų113.156%0.5661%0.613SS**Hα-helixtrans-59-42.4175.6-84.1160000112.4T3 R4 L10 V11T3-L7 WeakPolarHBondContact O-CB 3.45Å; T3-L7 WeakPolarHBondContact O-CD1 3.13Å; T3-L7 WeakPolarHBondContact O-CG 2.98Å; T3-L7 PolarHBondContact O-N 3.01Å; R4-L7 PolarHBondContact O-N 2.81Å; L7-L10 PolarHBondContact O-N 2.92Å; L7-V11 VanDerWaalsContact O-CG2 3.31Å; L7-V11 WeakPolarHBondContact O-CG2 3.47Å; L7-V11 PolarHBondContact O-N 2.95Å
8L88.4Confident79.9Confident118 Ų118117.4 Ų117.462%0.61862%0.621SS**Hα-helixtrans-65.4-41.1176.4-72.6170.2000112R4 S5 V6 L10 V11 V12R4-L8 VanDerWaalsContact O-CG 3.31Å; R4-L8 WeakPolarHBondContact O-CG 3.26Å; R4-L8 PolarHBondContact O-N 3.49Å; S5-L8 PolarHBondContact O-N 2.88Å; V6-L8 VanDerWaalsContact C-N 3.33Å; V6-L8 PolarHBondContact O-N 3.13Å; L8-L10 VanDerWaalsContact C-N 3.33Å; L8-L10 PolarHBondContact O-N 3.16Å; L8-V11 PolarHBondContact O-N 3.05Å; L8-V12 VanDerWaalsContact O-CG2 3.27Å; L8-V12 WeakPolarHBondContact O-CG2 3.48Å; L8-V12 PolarHBondContact O-N 3.2Å
9A90.8Very high79Confident61 Ų61116.7 Ų116.750%0.50462%0.621SS.*Hα-helixtrans-62.4-40.2176.700000112S5 V6 V12 L13S5-A9 PolarHBondContact O-N 3.02Å; V6-A9 PolarHBondContact O-N 3.47Å; A9-V12 PolarHBondContact O-N 2.82Å; A9-L13 WeakPolarHBondContact O-CB 3.47Å; A9-L13 PolarHBondContact O-N 2.85Å
10L87.3Confident78.1Confident91 Ų91115.5 Ų115.548%0.47662%0.62SS.*Hα-helixtrans-64.7-45.6175.4-69.1172.3000111.8V6 L7 L8 V12 L13 D14V6-L10 HydrophobicContact CG1-CD1 4.2Å; V6-L10 WeakPolarHBondContact O-CG 3.17Å; V6-L10 PolarHBondContact O-N 3.13Å; L7-L10 PolarHBondContact O-N 2.92Å; L8-L10 VanDerWaalsContact C-N 3.33Å; L8-L10 PolarHBondContact O-N 3.16Å; L10-V12 VanDerWaalsContact C-N 3.3Å; L10-V12 PolarHBondContact O-N 2.72Å; L10-L13 WeakPolarHBondContact O-CB 3.46Å; L10-L13 PolarHBondContact O-N 2.72Å; L10-L13 VanDerWaalsContact O-N 3.1Å; L10-D14 PolarHBondContact O-N 2.96Å
11V90.2Very high77.2Confident78 Ų78115.9 Ų115.947%0.47363%0.629SS.*Hα-helixtrans-60.4-40.4176.3171.30000111.8L7 L8 D14 L15L7-V11 VanDerWaalsContact O-CG2 3.31Å; L7-V11 WeakPolarHBondContact O-CG2 3.47Å; L7-V11 PolarHBondContact O-N 2.95Å; L8-V11 PolarHBondContact O-N 3.05Å; V11-D14 PolarHBondContact O-N 2.02Å; V11-L15 HydrophobicContact CG1-CD1 4.1Å; V11-L15 VanDerWaalsContact O-CG 3.31Å; V11-L15 WeakPolarHBondContact O-CG 3.14Å; V11-L15 PolarHBondContact O-N 3.39Å
12V89.3Confident77.3Confident83 Ų83107.2 Ų107.250%0.50360%0.599SS.*Hα-helixtrans-65.5-40.2175.5171.60000111L8 A9 L10 L15 L16L8-V12 VanDerWaalsContact O-CG2 3.27Å; L8-V12 WeakPolarHBondContact O-CG2 3.48Å; L8-V12 PolarHBondContact O-N 3.2Å; A9-V12 PolarHBondContact O-N 2.82Å; L10-V12 VanDerWaalsContact C-N 3.3Å; L10-V12 PolarHBondContact O-N 2.72Å; V12-L15 PolarHBondContact O-N 2.95Å; V12-L16 HydrophobicContact CG1-CD1 4.12Å; V12-L16 VanDerWaalsContact O-CG 3.32Å; V12-L16 WeakPolarHBondContact O-CG 3.4Å; V12-L16 PolarHBondContact O-N 3.45Å
13L85.8Confident77.4Confident90 Ų90116.1 Ų116.147%0.47162%0.617SS.*Hα-helixtrans-63.6-46.2176.7-170.268.2000111.4A9 L10 L15 L16 F17A9-L13 WeakPolarHBondContact O-CB 3.47Å; A9-L13 PolarHBondContact O-N 2.85Å; L10-L13 WeakPolarHBondContact O-CB 3.46Å; L10-L13 PolarHBondContact O-N 2.72Å; L10-L13 VanDerWaalsContact O-N 3.1Å; L13-L15 VanDerWaalsContact C-N 3.33Å; L13-L15 PolarHBondContact O-N 3.37Å; L13-L16 PolarHBondContact O-N 2.04Å; L13-F17 HydrophobicContact CD1-CD2 4.13Å; L13-F17 HydrophobicContact CD1-CE2 3.88Å; L13-F17 HydrophobicContact CG-CD2 4.05Å; L13-F17 HydrophobicContact CG-CE2 4.1Å; L13-F17 WeakPolarHBondContact O-CD2 3.45Å; L13-F17 PolarHBondContact O-N 3Å
14D84.9Confident76.9Confident113 Ų113116.3 Ų116.360%0.60462%0.622SS**Hα-helixtrans-58.5-43.7175.5-82.3-58.3000111.6L10 V11 L16 F17 Y18L10-D14 PolarHBondContact O-N 2.96Å; V11-D14 PolarHBondContact O-N 2.02Å; D14-L16 VanDerWaalsContact C-N 3.33Å; D14-L16 PolarHBondContact O-N 2.97Å; D14-F17 PolarHBondContact O-N 3.3Å; D14-Y18 VanDerWaalsContact O-CB 3.3Å; D14-Y18 WeakPolarHBondContact O-CB 3.32Å; D14-Y18 PolarHBondContact O-N 3.35Å
15L82.7Confident76.7Confident118 Ų118109.1 Ų109.162%0.61861%0.612SS**Hα-helixtrans-64.2-34.5176.6-74.1167.3000113.1V11 V12 L13V11-L15 HydrophobicContact CG1-CD1 4.1Å; V11-L15 VanDerWaalsContact O-CG 3.31Å; V11-L15 WeakPolarHBondContact O-CG 3.14Å; V11-L15 PolarHBondContact O-N 3.39Å; V12-L15 PolarHBondContact O-N 2.95Å; L13-L15 VanDerWaalsContact C-N 3.33Å; L13-L15 PolarHBondContact O-N 3.37Å
16L77.2Confident76.3Confident118 Ų118109.1 Ų109.162%0.61861%0.609SS**Hα-helixtrans-73.2-32.1175.6-72.2169.9000112.6V12 L13 D14 V19V12-L16 HydrophobicContact CG1-CD1 4.12Å; V12-L16 VanDerWaalsContact O-CG 3.32Å; V12-L16 WeakPolarHBondContact O-CG 3.4Å; V12-L16 PolarHBondContact O-N 3.45Å; L13-L16 PolarHBondContact O-N 2.04Å; D14-L16 VanDerWaalsContact C-N 3.33Å; D14-L16 PolarHBondContact O-N 2.97Å; L16-V19 VanDerWaalsContact O-CG2 3.32Å; L16-V19 WeakPolarHBondContact O-CG2 3.02Å
17F77.2Confident76Confident164 Ų164109.3 Ų109.372%0.71961%0.608SS**Hα-helixtrans-77.8-28.4172.6-89.7-82.9000112.4L13 D14 V19L13-F17 HydrophobicContact CD1-CD2 4.13Å; L13-F17 HydrophobicContact CD1-CE2 3.88Å; L13-F17 HydrophobicContact CG-CD2 4.05Å; L13-F17 HydrophobicContact CG-CE2 4.1Å; L13-F17 WeakPolarHBondContact O-CD2 3.45Å; L13-F17 PolarHBondContact O-N 3Å; D14-F17 PolarHBondContact O-N 3.3Å; F17-V19 PolarHBondContact O-N 3.48Å
18Y73Confident75.8Confident191 Ų191109.9 Ų109.975%0.74961%0.61SS**THydrogen-bonded Turntrans-75.730173.5-151.1-93.7000112.3D14 P20D14-Y18 VanDerWaalsContact O-CB 3.3Å; D14-Y18 WeakPolarHBondContact O-CB 3.32Å; D14-Y18 PolarHBondContact O-N 3.35Å; Y18-P20 WeakPolarHBondContact O-CD 3.04Å; Y18-P20 VanDerWaalsContact O-N 3.13Å
19V63.7Low75.5Confident105 Ų105112.4 Ų112.464%0.63661%0.612SS**  trans-69.4103.5160.2175.10000105.4L16 F17L16-V19 VanDerWaalsContact O-CG2 3.32Å; L16-V19 WeakPolarHBondContact O-CG2 3.02Å; F17-V19 PolarHBondContact O-N 3.48Å
20P59.6Low75.1Confident91 Ų91113.3 Ų113.359%0.59161%0.608SS**  trans-60.9133.7175.528.3-30.4000106Y18 G22Y18-P20 WeakPolarHBondContact O-CD 3.04Å; Y18-P20 VanDerWaalsContact O-N 3.13Å; P20-G22 PolarHBondContact O-N 2.03Å
21P59.1Low74.8Confident124 Ų124114.2 Ų114.281%0.80561%0.61SS**  trans-53.1112.8172.122.9-31.6000105.8R23P21-R23 PolarHBondContact O-N 2.98Å
22G56.5Low74.4Confident51 Ų51118.3 Ų118.353%0.52662%0.621SS.*  trans-50.4134-178.900000107.4P20 S24P20-G22 PolarHBondContact O-N 2.03Å; G22-S24 PolarHBondContact O-N 2.82Å
23R59Low74.2Confident261 Ų261119.2 Ų119.299%0.98562%0.623SS**SBendtrans-56.42.7177.6-78.2-168179.8166.60.4114.3P21 G25P21-R23 PolarHBondContact O-N 2.98Å; R23-G25 PolarHBondContact O-N 3.29Å
24S61.6Low74Confident110 Ų110122.8 Ų122.877%0.76964%0.635SS**  trans-61.279.2163.2-31.60000109.6G22G22-S24 PolarHBondContact O-N 2.82Å
25G70.1Confident74.1Confident52 Ų52119.2 Ų119.254%0.53662%0.621SS.*PPolyproline II helixtrans-52.5159.6164.400000110.7R23 N27R23-G25 PolarHBondContact O-N 3.29Å; G25-N27 PolarHBondContact O-N 3.15Å
26P73.6Confident74.4Confident81 Ų81115 Ų11553%0.52660%0.602SS.*PPolyproline II helixtrans-52.6133.5-179.618.7-29.2000110.2I30 Q31P26-I30 HydrophobicContact CB-CB 4.47Å; P26-I30 HydrophobicContact CB-CG2 4.36Å; P26-Q31 HydrophobicContact CB-CG 4.26Å; P26-Q31 HydrophobicContact CG-CG 4.05Å; P26-Q31 PolarHBondContact O-NE2 3.08Å
27N80.9Confident75Confident89 Ų89110.1 Ų110.148%0.47658%0.577SS.*PPolyproline II helixtrans-50.9143.9179.5-172-12.6000110.2G25 Y29 I30 Q31G25-N27 PolarHBondContact O-N 3.15Å; N27-Y29 PolarHBondContact O-N 3.22Å; N27-Y29 VanDerWaalsContact OD1-CD2 3.27Å; N27-Y29 WeakPolarHBondContact OD1-CD2 2.98Å; N27-I30 HydrophobicContact CB-CD1 4.04Å; N27-I30 HydrophobicContact CB-CG1 4.21Å; N27-I30 WeakPolarHBondContact O-CA 3.19Å; N27-I30 WeakPolarHBondContact O-CB 3.46Å; N27-I30 PolarHBondContact O-N 3.35Å; N27-Q31 PolarHBondContact O-N 3.13Å; N27-Q31 VanDerWaalsContact O-N 3.08Å
28I81.2Confident75.6Confident118 Ų118106.6 Ų106.661%0.60556%0.559SS**Hα-helixtrans-51.4-32.5-179.362.9157.7000112.4Q31 K32I28-Q31 PolarHBondContact O-N 3.33Å; I28-K32 WeakPolarHBondContact O-CB 3.44Å; I28-K32 PolarHBondContact O-N 2.65Å
29Y81.6Confident76.2Confident171 Ų171108.8 Ų108.867%0.67157%0.566SS**Hα-helixtrans-66.6-40.1177.2-63.2-76.3000112N27 K32 L33N27-Y29 PolarHBondContact O-N 3.22Å; N27-Y29 VanDerWaalsContact OD1-CD2 3.27Å; N27-Y29 WeakPolarHBondContact OD1-CD2 2.98Å; Y29-K32 PolarHBondContact O-N 3.06Å; Y29-L33 PolarHBondContact O-N 3.08Å
30I82Confident77.3Confident80 Ų80109.6 Ų109.641%0.4157%0.566SS.*Hα-helixtrans-69.1-43.9178.3-59.6172.1000109.6P26 N27 K32 L33 F34P26-I30 HydrophobicContact CB-CB 4.47Å; P26-I30 HydrophobicContact CB-CG2 4.36Å; N27-I30 HydrophobicContact CB-CD1 4.04Å; N27-I30 HydrophobicContact CB-CG1 4.21Å; N27-I30 WeakPolarHBondContact O-CA 3.19Å; N27-I30 WeakPolarHBondContact O-CB 3.46Å; N27-I30 PolarHBondContact O-N 3.35Å; I30-K32 VanDerWaalsContact C-N 3.28Å; I30-K32 PolarHBondContact O-N 2.95Å; I30-L33 WeakPolarHBondContact O-CB 3.03Å; I30-L33 PolarHBondContact O-N 3.39Å; I30-F34 HydrophobicContact CG2-CD2 3.83Å; I30-F34 HydrophobicContact CG2-CE2 3.53Å; I30-F34 WeakPolarHBondContact O-CD2 3.18Å; I30-F34 PolarHBondContact O-N 3.49Å; I30-F34 VanDerWaalsContact O-N 3.13Å
31Q80.9Confident78.7Confident110 Ų110112.2 Ų112.251%0.51456%0.564SS.*Hα-helixtrans-59.5-41.3175.1-66.9-171.2-0.400112P26 N27 I28 L33 F34 A35P26-Q31 HydrophobicContact CB-CG 4.26Å; P26-Q31 HydrophobicContact CG-CG 4.05Å; P26-Q31 PolarHBondContact O-NE2 3.08Å; N27-Q31 PolarHBondContact O-N 3.13Å; N27-Q31 VanDerWaalsContact O-N 3.08Å; I28-Q31 PolarHBondContact O-N 3.33Å; Q31-L33 VanDerWaalsContact C-N 3.3Å; Q31-L33 PolarHBondContact O-N 3.2Å; Q31-F34 PolarHBondContact O-N 3.18Å; Q31-A35 WeakPolarHBondContact O-CB 3.27Å; Q31-A35 PolarHBondContact O-N 3.37Å
32K82.6Confident80.2Confident165 Ų165106.5 Ų106.572%0.71753%0.528SS*.Hα-helixtrans-66.3-33.6179-151.5172.6-170.2176.20112.2I28 Y29 I30 A35 S36I28-K32 WeakPolarHBondContact O-CB 3.44Å; I28-K32 PolarHBondContact O-N 2.65Å; Y29-K32 PolarHBondContact O-N 3.06Å; I30-K32 VanDerWaalsContact C-N 3.28Å; I30-K32 PolarHBondContact O-N 2.95Å; K32-A35 PolarHBondContact O-N 2.99Å; K32-S36 PolarHBondContact O-N 3.44Å
33L84.2Confident81.9Confident101 Ų101106.6 Ų106.653%0.52952%0.52SS..Hα-helixtrans-63.8-48.8173.6-172.469.8000111.2Y29 I30 Q31 A35 S36 L40Y29-L33 PolarHBondContact O-N 3.08Å; I30-L33 WeakPolarHBondContact O-CB 3.03Å; I30-L33 PolarHBondContact O-N 3.39Å; Q31-L33 VanDerWaalsContact C-N 3.3Å; Q31-L33 PolarHBondContact O-N 3.2Å; L33-A35 VanDerWaalsContact C-N 3.25Å; L33-A35 PolarHBondContact O-N 3.4Å; L33-S36 PolarHBondContact O-N 3.43Å; L33-S36 VanDerWaalsContact O-N 3.08Å; L33-S36 PolarHBondContact O-OG 2.85Å; L33-L40 HydrophobicContact CD1-CD2 3.55Å
34F83.3Confident83.4Confident165 Ų16595.2 Ų95.272%0.72448%0.48SS*.Hα-helixtrans-68.1-24.1177-72.9-69.8000113.6I30 Q31 S36I30-F34 HydrophobicContact CG2-CD2 3.83Å; I30-F34 HydrophobicContact CG2-CE2 3.53Å; I30-F34 WeakPolarHBondContact O-CD2 3.18Å; I30-F34 PolarHBondContact O-N 3.49Å; I30-F34 VanDerWaalsContact O-N 3.13Å; Q31-F34 PolarHBondContact O-N 3.18Å; F34-S36 VanDerWaalsContact C-N 3.28Å
35A86.3Confident84.9Confident39 Ų3995.2 Ų95.232%0.32246%0.464SS..THydrogen-bonded Turntrans-83.2-2.9173.500000113.6Q31 K32 L33 C44Q31-A35 WeakPolarHBondContact O-CB 3.27Å; Q31-A35 PolarHBondContact O-N 3.37Å; K32-A35 PolarHBondContact O-N 2.99Å; L33-A35 VanDerWaalsContact C-N 3.25Å; L33-A35 PolarHBondContact O-N 3.4Å; A35-C44 WeakPolarHBondContact O-CB 3.42Å; A35-C44 PolarHBondContact O-N 3.49Å
36S89.7Confident85.9Confident30 Ų3099.5 Ų99.521%0.2147%0.47CS..EExtended strand (participates in β ladder)trans-100.5149.517871.40000111K32 L33 F34 L40 G42K32-S36 PolarHBondContact O-N 3.44Å; L33-S36 PolarHBondContact O-N 3.43Å; L33-S36 VanDerWaalsContact O-N 3.08Å; L33-S36 PolarHBondContact O-OG 2.85Å; F34-S36 VanDerWaalsContact C-N 3.28Å; S36-L40 WeakPolarHBondContact OG-CD2 3.29Å; S36-G42 WeakPolarHBondContact CA-O 3.03Å
37C89.1Confident86.7Confident15 Ų15104.1 Ų104.110%0.10148%0.482CS..EExtended strand (participates in β ladder)trans-136.6176.718064.80000110.1R39 L40 R41 G42 C64C37-R39 PolarHBondContact O-N 3.26Å; C37-L40 PolarHBondContact O-N 3.01Å; C37-L40 VanDerWaalsContact O-N 3.15Å; C37-R41 PolarHBondContact O-N 3.27Å; C37-G42 PolarHBondContact N-O 2.83Å; C37-G42 PolarHBondContact O-N 3.42Å; C37-C64 HydrophobicContact CB-CB 3.77Å; C37-C64 WeakPolarHBondContact CB-SG 3.27Å; C37-C64 WeakPolarHBondContact SG-CA 3.39Å; C37-C64 WeakPolarHBondContact SG-CB 3.31Å; C37-C64 CovalentContact SG-SG 2.02Å; C37-C64 PolarHBondContact SG-SG 2.95Å
38W89Confident87.1Confident89 Ų89101.7 Ų101.734%0.33747%0.471SS..THydrogen-bonded Turntrans50.656.1177.9-161-115.8000113.5L40 R41 H55 V66 H70W38-L40 VanDerWaalsContact C-N 3.32Å; W38-L40 PolarHBondContact O-N 2.73Å; W38-R41 VanDerWaalsContact O-CB 3.29Å; W38-R41 WeakPolarHBondContact O-CB 3.45Å; W38-R41 PolarHBondContact O-N 2.86Å; W38-H55 AromaticContact CD2-CD2 3.96Å; W38-H55 AromaticContact CE3-CD2 3.34Å; W38-H55 AromaticContact CE3-NE2 3.61Å; W38-H55 AromaticContact CH2-CD2 3.79Å; W38-H55 AromaticContact CH2-CE1 3.99Å; W38-H55 AromaticContact CH2-NE2 3.13Å; W38-H55 WeakPolarHBondContact CH2-NE2 3.46Å; W38-H55 AromaticContact CZ2-NE2 3.88Å; W38-H55 AromaticContact CZ3-CD2 3.26Å; W38-H55 WeakPolarHBondContact CZ3-CD2 2.96Å; W38-H55 AromaticContact CZ3-NE2 2.98Å; W38-H55 WeakPolarHBondContact CZ3-NE2 3.27Å; W38-V66 HydrophobicContact CB-CG2 3.65Å; W38-V66 HydrophobicContact CG-CG1 4.23Å; W38-V66 HydrophobicContact CG-CG2 3.9Å; W38-H70 PolarHBondContact NE1-O 3.03Å
39R87.2Confident87.5Confident237 Ų237100.6 Ų100.689%0.89447%0.466SS*.THydrogen-bonded Turntrans50.647-176.3-60.9-177.6176.6-178.3-0.7113.3C37 R41C37-R39 PolarHBondContact O-N 3.26Å; R39-R41 PolarHBondContact O-N 2.97Å
40L86.7Confident87.7Confident122 Ų122103.1 Ų103.164%0.63948%0.48SS*.THydrogen-bonded Turntrans686.1-178.5-44.3175.1000115.3L33 S36 C37 W38L33-L40 HydrophobicContact CD1-CD2 3.55Å; S36-L40 WeakPolarHBondContact OG-CD2 3.29Å; C37-L40 PolarHBondContact O-N 3.01Å; C37-L40 VanDerWaalsContact O-N 3.15Å; W38-L40 VanDerWaalsContact C-N 3.32Å; W38-L40 PolarHBondContact O-N 2.73Å
41R88.4Confident87.9Confident147 Ų147108 Ų10856%0.55550%0.499SS*.THydrogen-bonded Turntrans-90.9-9.3178.5-60.1178.8172.8-146.7-3.3113.1C37 W38 R39 H70C37-R41 PolarHBondContact O-N 3.27Å; W38-R41 VanDerWaalsContact O-CB 3.29Å; W38-R41 WeakPolarHBondContact O-CB 3.45Å; W38-R41 PolarHBondContact O-N 2.86Å; R39-R41 PolarHBondContact O-N 2.97Å; R41-H70 HydrophobicContact CB-CB 4.27Å
42G90.1Very high88.3Confident4 Ų4105.1 Ų105.14%0.04149%0.485CS..EExtended strand (participates in β ladder)trans-124.4167.5175.900000112.7S36 C37 C65S36-G42 WeakPolarHBondContact CA-O 3.03Å; C37-G42 PolarHBondContact N-O 2.83Å; C37-G42 PolarHBondContact O-N 3.42Å; G42-C65 CarbonylContact C-O 3.54Å; G42-C65 WeakPolarHBondContact CA-O 3.32Å
43S91.8Very high88.6Confident52 Ų52102.1 Ų102.136%0.36447%0.474SS..EExtended strand (participates in β ladder)trans-128.9140.5175-67.70000111R45 C65S43-R45 PolarHBondContact O-N 2.87Å; S43-C65 PolarHBondContact N-O 3.43Å; S43-C65 PolarHBondContact O-N 3.36Å
44C92.1Very high88.9Confident22 Ų22102.9 Ų102.915%0.14947%0.47CS..EExtended strand (participates in β ladder)trans-78.4117.1175.2-59.80000110A35 C58 L63A35-C44 WeakPolarHBondContact O-CB 3.42Å; A35-C44 PolarHBondContact O-N 3.49Å; C44-C58 VanDerWaalsContact CA-SG 3.58Å; C44-C58 HydrophobicContact CB-CB 3.65Å; C44-C58 WeakPolarHBondContact CB-SG 3.3Å; C44-C58 WeakPolarHBondContact SG-CB 3.41Å; C44-C58 CovalentContact SG-SG 2.03Å; C44-C58 PolarHBondContact SG-SG 3.4Å; C44-L63 CarbonylContact C-O 3.55Å; C44-L63 WeakPolarHBondContact CA-O 3.32Å
45R91.4Very high89Confident110 Ų11098.3 Ų98.342%0.41545%0.451SS..EExtended strand (participates in β ladder)trans-134159.4-179.6-60.7179.5-178.7-95.10.1109.9S43 K47 E52 R62 L63S43-R45 PolarHBondContact O-N 2.87Å; R45-K47 VanDerWaalsContact C-N 3.33Å; R45-K47 WeakPolarHBondContact CB-O 3.39Å; R45-E52 IonicContact NE-OE1 3.98Å; R45-E52 IonicContact NE-OE2 3.71Å; R45-R62 CarbonylContact O-C 3.57Å; R45-R62 WeakPolarHBondContact O-CA 3.02Å; R45-L63 PolarHBondContact N-O 2.99Å; R45-L63 PolarHBondContact O-N 3.22Å; R45-L63 VanDerWaalsContact O-O 3.14Å
46Q91.4Very high89.1Confident143 Ų143100.3 Ų100.367%0.66846%0.455SS*.SBendtrans-70-31.7172.7-75.7-161-15.700113.1L63Q46-L63 WeakPolarHBondContact O-CD1 3.45Å
47K90.6Very high89.1Confident178 Ų178103.5 Ų103.577%0.77447%0.47SS*.SBendtrans-140.2140.5173.2-74.3-174.8177.2178.80109.3R45R45-K47 VanDerWaalsContact C-N 3.33Å; R45-K47 WeakPolarHBondContact CB-O 3.39Å
48C90.1Very high89.1Confident37 Ų37104.8 Ų104.825%0.2548%0.478CS..  trans-76.8149.7175-57.30000111.3E52 C65C48-E52 HydrophobicContact CB-CB 4.26Å; C48-C65 WeakPolarHBondContact CA-SG 3.07Å; C48-C65 HydrophobicContact CB-CB 3.7Å; C48-C65 WeakPolarHBondContact CB-SG 3.19Å; C48-C65 VanDerWaalsContact SG-CA 3.52Å; C48-C65 WeakPolarHBondContact SG-CB 3.37Å; C48-C65 CovalentContact SG-SG 2.04Å; C48-C65 PolarHBondContact SG-SG 3.43Å
49L89.1Confident88.9Confident95 Ų95105.1 Ų105.150%0.49749%0.487SS..  trans-71.7157.2172.8-73.8146.2000110K51 E52L49-K51 PolarHBondContact O-N 3.17Å; L49-E52 HydrophobicContact CB-CG 4.26Å; L49-E52 PolarHBondContact N-OE2 2.81Å; L49-E52 PolarHBondContact O-N 2.97Å; L49-E52 VanDerWaalsContact O-O 3.09Å
50K85Confident88.8Confident225 Ų225100.4 Ų100.498%0.97848%0.484SS*.THydrogen-bonded Turntrans-56.7-18.7179-69-174178.4-175.50114.8
51K86.4Confident88.8Confident183 Ų18398.6 Ų98.680%0.79648%0.479SS*.THydrogen-bonded Turntrans-101.2-1.3179.9-62-177.5179.6-178.30113.1L49 P68L49-K51 PolarHBondContact O-N 3.17Å; K51-P68 WeakPolarHBondContact O-CD 3.44Å
52E89.3Confident88.9Confident49 Ų4997.4 Ų97.423%0.22947%0.474CS..SBendtrans-110.9147.6177.4-66.4174.4156.500108.4R45 C48 L49 C65 V66R45-E52 IonicContact NE-OE1 3.98Å; R45-E52 IonicContact NE-OE2 3.71Å; C48-E52 HydrophobicContact CB-CB 4.26Å; L49-E52 HydrophobicContact CB-CG 4.26Å; L49-E52 PolarHBondContact N-OE2 2.81Å; L49-E52 PolarHBondContact O-N 2.97Å; L49-E52 VanDerWaalsContact O-O 3.09Å; E52-C65 HydrophobicContact CB-CB 4.04Å; E52-C65 VanDerWaalsContact OE2-CB 3.27Å; E52-C65 WeakPolarHBondContact OE2-CB 3.31Å; E52-V66 WeakPolarHBondContact CA-O 3.36Å
53E89.6Confident89Confident101 Ų10199.3 Ų99.347%0.47248%0.483SS..EExtended strand (participates in β ladder)trans-105.6141.9177.3-163164.2-169.600109.8V66 L71E53-V66 PolarHBondContact N-O 3.22Å; E53-V66 PolarHBondContact O-N 3.48Å; E53-L71 HydrophobicContact CB-CD1 3.91Å
54Y90.1Very high89.1Confident118 Ų11896.9 Ų96.946%0.46347%0.466SS..EExtended strand (participates in β ladder)trans-73.4129.4173.4164.4-103.8000109.2I56 L63Y54-I56 VanDerWaalsContact CE2-C 3.46Å; Y54-I56 VanDerWaalsContact CE2-O 3.3Å; Y54-I56 WeakPolarHBondContact CE2-O 3.4Å; Y54-L63 HydrophobicContact CD2-CB 3.96Å; Y54-L63 HydrophobicContact CD2-CD2 3.62Å; Y54-L63 HydrophobicContact CD2-CG 4.24Å; Y54-L63 HydrophobicContact CE2-CB 4.26Å; Y54-L63 HydrophobicContact CE2-CD2 3.35Å; Y54-L63 HydrophobicContact CE2-CG 4.35Å
55H85.1Confident89.1Confident68 Ų6895.8 Ų95.832%0.31546%0.459SS..EExtended strand (participates in β ladder)trans-114.3-55.9176.5-160.354.4000113.3W38 C64 V66 L71W38-H55 AromaticContact CD2-CD2 3.96Å; W38-H55 AromaticContact CE3-CD2 3.34Å; W38-H55 AromaticContact CE3-NE2 3.61Å; W38-H55 AromaticContact CH2-CD2 3.79Å; W38-H55 AromaticContact CH2-CE1 3.99Å; W38-H55 AromaticContact CH2-NE2 3.13Å; W38-H55 WeakPolarHBondContact CH2-NE2 3.46Å; W38-H55 AromaticContact CZ2-NE2 3.88Å; W38-H55 AromaticContact CZ3-CD2 3.26Å; W38-H55 WeakPolarHBondContact CZ3-CD2 2.96Å; W38-H55 AromaticContact CZ3-NE2 2.98Å; W38-H55 WeakPolarHBondContact CZ3-NE2 3.27Å; H55-C64 PolarHBondContact N-O 3.02Å; H55-C64 VanDerWaalsContact N-O 3.13Å; H55-V66 HydrophobicContact CB-CG2 4.21Å; H55-L71 WeakPolarHBondContact ND1-CD2 3.31Å
56I88.9Confident89.1Confident81 Ų8190.6 Ų90.642%0.41544%0.439SS..EExtended strand (participates in β ladder)trans-146.2167.2-177.460.9172.3000111Y54 C64Y54-I56 VanDerWaalsContact CE2-C 3.46Å; Y54-I56 VanDerWaalsContact CE2-O 3.3Å; Y54-I56 WeakPolarHBondContact CE2-O 3.4Å; I56-C64 HydrophobicContact CG1-CB 3.54Å; I56-C64 WeakPolarHBondContact O-CA 3.4Å; I56-C64 WeakPolarHBondContact O-CB 3.44Å; I56-C64 PolarHBondContact O-N 3.1Å
57L89.7Confident89Confident98 Ų9886.5 Ų86.551%0.51342%0.422SS..EExtended strand (participates in β ladder)trans-83.2131.7168.7-75.3158.2000110L63L57-L63 HydrophobicContact CD2-CD2 3.49Å; L57-L63 VanDerWaalsContact CD2-CD2 3.49Å; L57-L63 HydrophobicContact CD2-CG 4.49Å; L57-L63 HydrophobicContact CG-CD2 4.33Å
58C88.2Confident88.8Confident42 Ų4281 Ų8128%0.28440%0.404SS..SBendtrans-82.3-31.6170.7-63.70000112.2C44 R62C44-C58 VanDerWaalsContact CA-SG 3.58Å; C44-C58 HydrophobicContact CB-CB 3.65Å; C44-C58 WeakPolarHBondContact CB-SG 3.3Å; C44-C58 WeakPolarHBondContact SG-CB 3.41Å; C44-C58 CovalentContact SG-SG 2.03Å; C44-C58 PolarHBondContact SG-SG 3.4Å; C58-R62 HydrophobicContact CB-CB 4.27Å; C58-R62 PolarHBondContact N-O 3.03Å
59D84.9Confident88.5Confident96 Ų9687 Ų8751%0.51343%0.429SS..SBendtrans-154.5-174-176.3-105.5-33.2000108.6T61 R62D59-T61 PolarHBondContact O-N 2.98Å; D59-R62 HydrophobicContact CB-CB 4.26Å; D59-R62 PolarHBondContact N-O 3.47Å
60T85.3Confident88.1Confident137 Ų13786.2 Ų86.284%0.8442%0.422SS*.SBendtrans-59.5-27.8177.653.70000114.5
61T87.6Confident88Confident85 Ų8576.7 Ų76.752%0.52138%0.382SS..SBendtrans-127.4-4.6-175.258.90000114.3D59D59-T61 PolarHBondContact O-N 2.98Å
62R90.9Very high87.6Confident121 Ų12172.2 Ų72.246%0.45737%0.372SS..  trans-112.4130.7-175.1-63.1177.9-179.9170.6-0.8110.3R45 C58 D59R45-R62 CarbonylContact O-C 3.57Å; R45-R62 WeakPolarHBondContact O-CA 3.02Å; C58-R62 HydrophobicContact CB-CB 4.27Å; C58-R62 PolarHBondContact N-O 3.03Å; D59-R62 HydrophobicContact CB-CB 4.26Å; D59-R62 PolarHBondContact N-O 3.47Å
63L92.1Very high86.9Confident45 Ų4577.1 Ų77.124%0.23640%0.398CS..EExtended strand (participates in β ladder)trans-95.9138.9177.9-57.8169.1000109.5C44 R45 Q46 Y54 L57 C65C44-L63 CarbonylContact C-O 3.55Å; C44-L63 WeakPolarHBondContact CA-O 3.32Å; R45-L63 PolarHBondContact N-O 2.99Å; R45-L63 PolarHBondContact O-N 3.22Å; R45-L63 VanDerWaalsContact O-O 3.14Å; Q46-L63 WeakPolarHBondContact O-CD1 3.45Å; Y54-L63 HydrophobicContact CD2-CB 3.96Å; Y54-L63 HydrophobicContact CD2-CD2 3.62Å; Y54-L63 HydrophobicContact CD2-CG 4.24Å; Y54-L63 HydrophobicContact CE2-CB 4.26Å; Y54-L63 HydrophobicContact CE2-CD2 3.35Å; Y54-L63 HydrophobicContact CE2-CG 4.35Å; L57-L63 HydrophobicContact CD2-CD2 3.49Å; L57-L63 VanDerWaalsContact CD2-CD2 3.49Å; L57-L63 HydrophobicContact CD2-CG 4.49Å; L57-L63 HydrophobicContact CG-CD2 4.33Å; L63-C65 PolarHBondContact O-N 3.41Å
64C92.4Very high85.7Confident0 Ų079.9 Ų79.90%042%0.415CS..EExtended strand (participates in β ladder)trans-79112.6166.7177.10000108.9C37 H55 I56C37-C64 HydrophobicContact CB-CB 3.77Å; C37-C64 WeakPolarHBondContact CB-SG 3.27Å; C37-C64 WeakPolarHBondContact SG-CA 3.39Å; C37-C64 WeakPolarHBondContact SG-CB 3.31Å; C37-C64 CovalentContact SG-SG 2.02Å; C37-C64 PolarHBondContact SG-SG 2.95Å; H55-C64 PolarHBondContact N-O 3.02Å; H55-C64 VanDerWaalsContact N-O 3.13Å; I56-C64 HydrophobicContact CG1-CB 3.54Å; I56-C64 WeakPolarHBondContact O-CA 3.4Å; I56-C64 WeakPolarHBondContact O-CB 3.44Å; I56-C64 PolarHBondContact O-N 3.1Å
65C92.8Very high83.8Confident0 Ų080.7 Ų80.70%043%0.432CS..EExtended strand (participates in β ladder)trans-104.6121.9179.5-53.40000108.9G42 S43 C48 E52 L63G42-C65 CarbonylContact C-O 3.54Å; G42-C65 WeakPolarHBondContact CA-O 3.32Å; S43-C65 PolarHBondContact N-O 3.43Å; S43-C65 PolarHBondContact O-N 3.36Å; C48-C65 WeakPolarHBondContact CA-SG 3.07Å; C48-C65 HydrophobicContact CB-CB 3.7Å; C48-C65 WeakPolarHBondContact CB-SG 3.19Å; C48-C65 VanDerWaalsContact SG-CA 3.52Å; C48-C65 WeakPolarHBondContact SG-CB 3.37Å; C48-C65 CovalentContact SG-SG 2.04Å; C48-C65 PolarHBondContact SG-SG 3.43Å; E52-C65 HydrophobicContact CB-CB 4.04Å; E52-C65 VanDerWaalsContact OE2-CB 3.27Å; E52-C65 WeakPolarHBondContact OE2-CB 3.31Å; L63-C65 PolarHBondContact O-N 3.41Å
66V92Very high81.8Confident0 Ų084.3 Ų84.30%049%0.488CS..EExtended strand (participates in β ladder)trans-123.9141.9-176.1-173.20000108.7W38 E52 E53 H55 H70 L71W38-V66 HydrophobicContact CB-CG2 3.65Å; W38-V66 HydrophobicContact CG-CG1 4.23Å; W38-V66 HydrophobicContact CG-CG2 3.9Å; E52-V66 WeakPolarHBondContact CA-O 3.36Å; E53-V66 PolarHBondContact N-O 3.22Å; E53-V66 PolarHBondContact O-N 3.48Å; H55-V66 HydrophobicContact CB-CG2 4.21Å; V66-H70 HydrophobicContact CG1-CB 4.17Å; V66-L71 HydrophobicContact CB-CD1 3.98Å; V66-L71 HydrophobicContact CB-CG 4.34Å; V66-L71 HydrophobicContact CG1-CD1 4.09Å; V66-L71 HydrophobicContact CG1-CG 4.05Å
67N89.3Confident81.4Confident58 Ų5884.5 Ų84.531%0.3149%0.492SS..  trans-69.5129.6172.6-177.6-34.9000109.4Q69 H70N67-Q69 PolarHBondContact O-N 2.96Å; N67-Q69 WeakPolarHBondContact OD1-CB 3.46Å; N67-Q69 WeakPolarHBondContact OD1-CG 3.31Å; N67-Q69 PolarHBondContact OD1-N 3.39Å; N67-H70 WeakPolarHBondContact O-CB 3.48Å; N67-H70 PolarHBondContact O-N 3.35Å
68P85.4Confident81Confident62 Ų6283.8 Ų83.840%0.40349%0.491SS..G310 helixtrans-54-27.2-177.921.3-34000113.9K51 H70 L71K51-P68 WeakPolarHBondContact O-CD 3.44Å; P68-H70 PolarHBondContact O-N 3.03Å; P68-H70 VanDerWaalsContact O-N 3.16Å; P68-L71 PolarHBondContact O-N 3.49Å; P68-L71 VanDerWaalsContact O-N 3.13Å
69Q83.8Confident80.6Confident162 Ų16286.1 Ų86.176%0.75750%0.503SS*.G310 helixtrans-62.4-21.9175.4-63.7174.62.900113.9N67N67-Q69 PolarHBondContact O-N 2.96Å; N67-Q69 WeakPolarHBondContact OD1-CB 3.46Å; N67-Q69 WeakPolarHBondContact OD1-CG 3.31Å; N67-Q69 PolarHBondContact OD1-N 3.39Å
70H82.4Confident80.3Confident79 Ų7985.5 Ų85.537%0.36650%0.502SS..G310 helixtrans-101-4.9-179.4-62.279.4000112.6W38 R41 V66 N67 P68W38-H70 PolarHBondContact NE1-O 3.03Å; R41-H70 HydrophobicContact CB-CB 4.27Å; V66-H70 HydrophobicContact CG1-CB 4.17Å; N67-H70 WeakPolarHBondContact O-CB 3.48Å; N67-H70 PolarHBondContact O-N 3.35Å; P68-H70 PolarHBondContact O-N 3.03Å; P68-H70 VanDerWaalsContact O-N 3.16Å
71L81.2Confident80Confident25 Ų2582.3 Ų82.313%0.13148%0.481CS..SBendtrans-86.5144172.4-78.2143.3000108.4E53 H55 V66 P68 I73E53-L71 HydrophobicContact CB-CD1 3.91Å; H55-L71 WeakPolarHBondContact ND1-CD2 3.31Å; V66-L71 HydrophobicContact CB-CD1 3.98Å; V66-L71 HydrophobicContact CB-CG 4.34Å; V66-L71 HydrophobicContact CG1-CD1 4.09Å; V66-L71 HydrophobicContact CG1-CG 4.05Å; P68-L71 PolarHBondContact O-N 3.49Å; P68-L71 VanDerWaalsContact O-N 3.13Å; L71-I73 PolarHBondContact O-N 3.42Å
72P79.7Confident79.5Confident89 Ų8982.1 Ų82.158%0.57848%0.478SS*.  trans-60.4140.4170.126.8-32000108.8L74P72-L74 PolarHBondContact O-N 3.16Å
73I73.2Confident78.7Confident153 Ų15379.4 Ų79.479%0.78548%0.48SS*.  trans-60.7112.1172.3-53.7165.7000105.9L71 T75L71-I73 PolarHBondContact O-N 3.42Å; I73-T75 HydrophobicContact CG2-CG2 4.29Å; I73-T75 PolarHBondContact O-N 3.03Å
74L65.4Low77.6Confident159 Ų15982 Ų8283%0.83250%0.498SS*.  trans-68.585.8171.5-74.7161000107.3P72 G76P72-L74 PolarHBondContact O-N 3.16Å; L74-G76 VanDerWaalsContact C-N 3.35Å; L74-G76 PolarHBondContact O-N 3.39Å; L74-G76 VanDerWaalsContact O-N 3.14Å
75T50.3Low76.4Confident134 Ų13488.8 Ų88.882%0.82254%0.54SS*.  trans-73.293.3163.446.50000107.5I73I73-T75 HydrophobicContact CG2-CG2 4.29Å; I73-T75 PolarHBondContact O-N 3.03Å
76G41.3Very low74.9Confident145 Ų14596.9 Ų96.9100%1.49559%0.589SS**  trans-122.30171.500000109.9L74L74-G76 VanDerWaalsContact C-N 3.35Å; L74-G76 PolarHBondContact O-N 3.39Å; L74-G76 VanDerWaalsContact O-N 3.14Å

Retrieved 76 of 76 residues in 41.7 ms (Link to these results)