G4VA21_SCHMA Loading...

TRAUB domain-containing protein

AlphaFold DB , UniProt , Accession G4VA21, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 100 aa.

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(Predicted Aligned Error values between residue pairs)
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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
1M48.9Very low57.2Low217 Ų217143.4 Ų143.4100%1.06975%0.746SS**  0108.90-64.8-58.1-142.200107.8Y3M1-Y3 PolarHBondContact O-N 3.49Å
2P59.9Low57.2Low122 Ų122143.3 Ų143.379%0.79275%0.748SS**  trans-71126170.129.1-29.3000108.6L4P2-L4 PolarHBondContact O-N 3.31Å
3Y56.9Low57.2Low209 Ų209143.6 Ų143.682%0.8274%0.743SS**  trans-70.1106.8173-70.6-88.9000108.3M1 M5M1-Y3 PolarHBondContact O-N 3.49Å; Y3-M5 PolarHBondContact O-N 3.19Å
4L57.8Low57.6Low149 Ų149137.9 Ų137.978%0.7872%0.721SS**  trans-66.5115.6160.9-106.594.1000106.9P2P2-L4 PolarHBondContact O-N 3.31Å
5M61.2Low57.9Low140 Ų140131.2 Ų131.269%0.6969%0.689SS**  trans-85.9106.2164.3-71.3-83.315900106.1Y3 E7Y3-M5 PolarHBondContact O-N 3.19Å; M5-E7 PolarHBondContact O-N 3.07Å
6D58.1Low58.4Low129 Ų129131 Ų13169%0.6968%0.683SS**  trans-71.995.5166.1-68.7-31.4000107.3E8D6-E8 HydrophobicContact CB-CG 4.49Å; D6-E8 PolarHBondContact O-N 2.98Å
7E60.5Low58.5Low173 Ų173127.1 Ų127.181%0.80867%0.668SS**  trans-75.570.3168.2-96.5-175.715800109.3M5 V9M5-E7 PolarHBondContact O-N 3.07Å; E7-V9 HydrophobicContact CB-CG2 4.26Å; E7-V9 HydrophobicContact CG-CG2 4.46Å; E7-V9 PolarHBondContact O-N 2.93Å
8E57.3Low59.1Low180 Ų180129.6 Ų129.684%0.84168%0.676SS**  trans-73.273.7161.8-65.8-91.1163.100107.4D6 S10D6-E8 HydrophobicContact CB-CG 4.49Å; D6-E8 PolarHBondContact O-N 2.98Å; E8-S10 VanDerWaalsContact C-N 3.35Å; E8-S10 PolarHBondContact O-N 3.08Å
9V55.4Low59.5Low95 Ų95124.6 Ų124.658%0.57665%0.65SS**  trans-74.295.1169.7-170.70000106.6E7 S11 L66E7-V9 HydrophobicContact CB-CG2 4.26Å; E7-V9 HydrophobicContact CG-CG2 4.46Å; E7-V9 PolarHBondContact O-N 2.93Å; V9-S11 PolarHBondContact O-N 3.05Å; V9-S11 VanDerWaalsContact O-N 3.08Å; V9-L66 HydrophobicContact CG1-CD2 3.67Å
10S56.1Low59.6Low66 Ų66120.4 Ų120.446%0.46263%0.63SS.*  trans-50.7114.3176.6-1790000110.4E8 D12E8-S10 VanDerWaalsContact C-N 3.35Å; E8-S10 PolarHBondContact O-N 3.08Å; S10-D12 PolarHBondContact O-N 2.88Å
11S57Low60Low97 Ų97120.7 Ų120.768%0.67863%0.628SS**G310 helixtrans-71.3-9.1177.350.80000113.5V9 E13V9-S11 PolarHBondContact O-N 3.05Å; V9-S11 VanDerWaalsContact O-N 3.08Å; S11-E13 VanDerWaalsContact C-N 3.32Å; S11-E13 PolarHBondContact O-N 3.34Å
12D57.6Low60.8Low143 Ų143114.2 Ų114.277%0.76560%0.597SS**G310 helixtrans-86.7-2.5-167.1-64.6-12.9000113.4S10S10-D12 PolarHBondContact O-N 2.88Å
13E57.5Low61.3Low147 Ų147111.3 Ų111.369%0.68758%0.575SS**G310 helixtrans-121.218.5179.1-101.5175144.300113.8S11 V15 L66S11-E13 VanDerWaalsContact C-N 3.32Å; S11-E13 PolarHBondContact O-N 3.34Å; E13-V15 PolarHBondContact O-N 3.28Å; E13-L66 HydrophobicContact CB-CD1 3.93Å; E13-L66 VanDerWaalsContact O-CD1 3.31Å; E13-L66 WeakPolarHBondContact O-CD1 3.47Å
14S61.9Low61.6Low63 Ų63109.1 Ų109.144%0.44157%0.566SS.*  trans-77.4115.3177.8-170.20000111.2
15V63.2Low62Low38 Ų38109.9 Ų109.923%0.2356%0.563CS.*BIsolated β-bridgetrans-87.7131.1172.3-175.60000109.4E13 D19 V20E13-V15 PolarHBondContact O-N 3.28Å; V15-D19 HydrophobicContact CG1-CB 4.04Å; V15-V20 HydrophobicContact CG1-CG2 3.6Å
16E65.5Low61.8Low128 Ų128107.1 Ų107.160%0.59855%0.551SS**  trans-76147.4174.6-64.5-172.8177.700110.7E18 D19E16-E18 PolarHBondContact O-N 3.45Å; E16-E18 VanDerWaalsContact O-N 3.08Å; E16-D19 PolarHBondContact O-N 3.39Å
17C60.5Low61.8Low64 Ų64104.9 Ų104.943%0.43254%0.539SS..G310 helixtrans-56.8-27.7179.5-570000113.4D19 L63 Y65C17-D19 VanDerWaalsContact C-N 3.32Å; C17-L63 PolarHBondContact SG-O 3.35Å; C17-Y65 HydrophobicContact CB-CD2 4.29Å; C17-Y65 HydrophobicContact CB-CE2 3.73Å; C17-Y65 WeakPolarHBondContact SG-CE2 3.5Å
18E69.3Low61.4Low173 Ų173100.9 Ų100.981%0.80853%0.53SS*.G310 helixtrans-78.6-17.2-179-61.2-176-177.300112.8E16E16-E18 PolarHBondContact O-N 3.45Å; E16-E18 VanDerWaalsContact O-N 3.08Å
19D65.3Low61.2Low35 Ų35100.1 Ų100.119%0.18752%0.524CS..G310 helixtrans-89.9-6179.5-68.1-27.9000113V15 E16 C17 S45V15-D19 HydrophobicContact CG1-CB 4.04Å; E16-D19 PolarHBondContact O-N 3.39Å; C17-D19 VanDerWaalsContact C-N 3.32Å; D19-S45 WeakPolarHBondContact OD1-CB 3.27Å; D19-S45 PolarHBondContact OD2-OG 2.91Å
20V63.1Low61Low39 Ų3998.4 Ų98.424%0.23652%0.516CS..EExtended strand (participates in β ladder)trans-102.6105.2179.8-1780000109.6V15 I22 V40 Y65V15-V20 HydrophobicContact CG1-CG2 3.6Å; V20-I22 HydrophobicContact CG1-CG1 4.32Å; V20-V40 HydrophobicContact CG1-CG1 4.04Å; V20-Y65 HydrophobicContact CG2-CD2 4.42Å
21E66.3Low60.7Low128 Ų12898.7 Ų98.760%0.59852%0.515SS*.EExtended strand (participates in β ladder)trans-98.3116.4170.8-166.7166.1174.500109.8K43E21-K43 IonicContact OE2-NZ 3.99Å
22I66.2Low60.2Low80 Ų80101 Ų10141%0.4153%0.525SS..EExtended strand (participates in β ladder)trans-89.2108.5174.9-58175.1000108.2V20 Y24V20-I22 HydrophobicContact CG1-CG1 4.32Å; I22-Y24 HydrophobicContact CB-CE2 4.15Å; I22-Y24 HydrophobicContact CG2-CD1 4.22Å; I22-Y24 HydrophobicContact CG2-CE1 3.97Å; I22-Y24 HydrophobicContact CG2-CE2 4.27Å; I22-Y24 HydrophobicContact CG2-CG 4.49Å; I22-Y24 WeakPolarHBondContact O-CD2 3.44Å; I22-Y24 WeakPolarHBondContact O-CE2 3.31Å; I22-Y24 PolarHBondContact O-N 3.15Å
23D70.2Confident59.7Low62 Ų6295.9 Ų95.933%0.33251%0.506SS..  trans-77.991.5173.5-171.2-3.6000111.5K25 N26 L27D23-K25 PolarHBondContact O-N 3.37Å; D23-K25 VanDerWaalsContact O-N 3.14Å; D23-K25 VanDerWaalsContact OD1-CB 3.31Å; D23-K25 WeakPolarHBondContact OD1-CB 3.48Å; D23-K25 PolarHBondContact OD1-N 3.3Å; D23-N26 PolarHBondContact O-N 2.67Å; D23-N26 VanDerWaalsContact O-N 3.13Å; D23-N26 PolarHBondContact OD2-ND2 2.8Å; D23-L27 PolarHBondContact O-N 3.5Å
24Y64.5Low59.2Low162 Ų16292.6 Ų92.664%0.63550%0.497SS*.Hα-helixtrans-60.3-20.4177.2-63.3-80000113.8I22 N26 S28I22-Y24 HydrophobicContact CB-CE2 4.15Å; I22-Y24 HydrophobicContact CG2-CD1 4.22Å; I22-Y24 HydrophobicContact CG2-CE1 3.97Å; I22-Y24 HydrophobicContact CG2-CE2 4.27Å; I22-Y24 HydrophobicContact CG2-CG 4.49Å; I22-Y24 WeakPolarHBondContact O-CD2 3.44Å; I22-Y24 WeakPolarHBondContact O-CE2 3.31Å; I22-Y24 PolarHBondContact O-N 3.15Å; Y24-N26 VanDerWaalsContact C-N 3.32Å; Y24-S28 PolarHBondContact O-OG 2.92Å
25K64.9Low58.8Low166 Ų16693.6 Ų93.672%0.72250%0.502SS*.Hα-helixtrans-73.8-26.7178-64.5-179.2178.8175.70112.3D23 S28D23-K25 PolarHBondContact O-N 3.37Å; D23-K25 VanDerWaalsContact O-N 3.14Å; D23-K25 VanDerWaalsContact OD1-CB 3.31Å; D23-K25 WeakPolarHBondContact OD1-CB 3.48Å; D23-K25 PolarHBondContact OD1-N 3.3Å; K25-S28 PolarHBondContact O-OG 3.26Å
26N58.1Low58Low81 Ų8195.1 Ų95.143%0.43351%0.514SS..Hα-helixtrans-92.2-26.7176.4-71.7-34.4000112.2D23 Y24 S28 K29D23-N26 PolarHBondContact O-N 2.67Å; D23-N26 VanDerWaalsContact O-N 3.13Å; D23-N26 PolarHBondContact OD2-ND2 2.8Å; Y24-N26 VanDerWaalsContact C-N 3.32Å; N26-S28 VanDerWaalsContact C-N 3.28Å; N26-S28 PolarHBondContact O-N 3.44Å; N26-K29 PolarHBondContact O-N 3.43Å
27L56.8Low57.5Low82 Ų8298.6 Ų98.643%0.42952%0.523SS..Hα-helixtrans-64.1-32176.4-15173.9000113D23 K29D23-L27 PolarHBondContact O-N 3.5Å; L27-K29 VanDerWaalsContact C-N 3.28Å; L27-K29 PolarHBondContact O-N 3.37Å
28S52.6Low57Low89 Ų8999.7 Ų99.762%0.62254%0.538SS*.THydrogen-bonded Turntrans-77.8-5.1179.355.30000115Y24 K25 N26Y24-S28 PolarHBondContact O-OG 2.92Å; K25-S28 PolarHBondContact O-OG 3.26Å; N26-S28 VanDerWaalsContact C-N 3.28Å; N26-S28 PolarHBondContact O-N 3.44Å
29K53.8Low56.1Low165 Ų16593.5 Ų93.572%0.71751%0.513SS*.THydrogen-bonded Turntrans-101.8-6.7179.4-66.3-179.4-178.2175.30113.9N26 L27 T31N26-K29 PolarHBondContact O-N 3.43Å; L27-K29 VanDerWaalsContact C-N 3.28Å; L27-K29 PolarHBondContact O-N 3.37Å; K29-T31 PolarHBondContact O-N 3.48Å
30S50.8Low55.5Low58 Ų5895 Ų9541%0.40652%0.523SS..  trans-95.274.6179.7176.20000110.2
31T50.1Low55Low72 Ų7296.3 Ų96.344%0.44254%0.538SS..  trans-97.118.1-174.1-43.10000113.5K29 E85K29-T31 PolarHBondContact O-N 3.48Å; T31-E85 HydrophobicContact CG2-CG 4.46Å; T31-E85 WeakPolarHBondContact CG2-OE1 2.95Å; T31-E85 WeakPolarHBondContact CG2-OE2 2.99Å
32T46.2Very low54.4Low147 Ų14797.4 Ų97.490%0.90254%0.543SS*.SBendtrans-152.743-177.9-31.10000113.6
33G46.2Very low53.7Low34 Ų34100 Ų10035%0.35155%0.551SS.*SBendtrans-179.7165.5176.300000112.8
34P47.9Very low52.8Low78 Ų78104.9 Ų104.951%0.50658%0.578SS.*SBendtrans-54.1145.6172.323.1-30.7000109.7S36 P77P34-S36 PolarHBondContact O-N 2.7Å; P34-P77 HydrophobicContact CB-CG 4.07Å; P34-P77 HydrophobicContact CG-CG 4.31Å
35P53.6Low52.2Low84 Ų84101 Ų10155%0.54557%0.574SS.*  trans-51.7111.5-178.921.4-32.4000109Y37P35-Y37 PolarHBondContact O-N 3Å; P35-Y37 VanDerWaalsContact O-N 3.08Å
36S46.7Very low51.3Low70 Ų7097.5 Ų97.549%0.4958%0.577SS.*  trans-67.9111.9179.7-178.60000107.9P34 A38P34-S36 PolarHBondContact O-N 2.7Å; S36-A38 PolarHBondContact O-N 3.09Å; S36-A38 WeakPolarHBondContact OG-CB 3.48Å; S36-A38 PolarHBondContact OG-N 2.93Å
37Y54.8Low50.8Low201 Ų201103 Ų10379%0.78860%0.597SS**G310 helixtrans-60.4-2.8171.3-62.1-83.2000112.9P35 S39 V40P35-Y37 PolarHBondContact O-N 3Å; P35-Y37 VanDerWaalsContact O-N 3.08Å; Y37-S39 PolarHBondContact O-N 3.08Å; Y37-V40 WeakPolarHBondContact O-CG2 3.27Å; Y37-V40 PolarHBondContact O-N 3.45Å
38A48.8Very low50.7Low88 Ų88109 Ų10973%0.72762%0.619SS**G310 helixtrans-64.7-15.6177.800000114.3S36 V40S36-A38 PolarHBondContact O-N 3.09Å; S36-A38 WeakPolarHBondContact OG-CB 3.48Å; S36-A38 PolarHBondContact OG-N 2.93Å; A38-V40 VanDerWaalsContact C-N 3.34Å
39S51.1Low50.2Low42 Ų42110.5 Ų110.529%0.29463%0.627SS.*G310 helixtrans-89.66.1177.256.60000114.3Y37 A41Y37-S39 PolarHBondContact O-N 3.08Å; S39-A41 PolarHBondContact O-N 2.88Å
40V52.3Low49.9Very low67 Ų67111.9 Ų111.941%0.40663%0.633SS.*EExtended strand (participates in β ladder)trans-80.696.8171.8-173.80000108.3V20 Y37 A38 Q42V20-V40 HydrophobicContact CG1-CG1 4.04Å; Y37-V40 WeakPolarHBondContact O-CG2 3.27Å; Y37-V40 PolarHBondContact O-N 3.45Å; A38-V40 VanDerWaalsContact C-N 3.34Å; V40-Q42 PolarHBondContact O-N 3.39Å
41A52.7Low49.6Very low66 Ų66116 Ų11655%0.54565%0.651SS.*EExtended strand (participates in β ladder)trans-77114.8170.100000108.5S39 K43S39-A41 PolarHBondContact O-N 2.88Å; A41-K43 PolarHBondContact O-N 3.21Å
42Q53.7Low49.3Very low152 Ų152117.9 Ų117.971%0.7166%0.664SS**EExtended strand (participates in β ladder)trans-70119.8166.5-72.5-178.4-85.100107.9V40 D44V40-Q42 PolarHBondContact O-N 3.39Å; Q42-D44 PolarHBondContact O-N 2.94Å
43K51.9Low49.2Very low133 Ų133116.2 Ų116.258%0.57866%0.658SS**  trans-75.4123.8170.6-148168-173160.30107.3E21 A41 S45E21-K43 IonicContact OE2-NZ 3.99Å; A41-K43 PolarHBondContact O-N 3.21Å; K43-S45 VanDerWaalsContact C-N 3.29Å; K43-S45 PolarHBondContact O-N 3.08Å
44D50.9Low49.2Very low166 Ų166120.8 Ų120.889%0.88867%0.674SS**  trans-63.292.1172.2-77.8-43.1000108.8Q42 A46Q42-D44 PolarHBondContact O-N 2.94Å; D44-A46 PolarHBondContact O-N 3.27Å
45S51.9Low49.4Very low80 Ų80123.4 Ų123.456%0.55968%0.683SS**  trans-76.193.6-179.457.20000109.6D19 K43 K47D19-S45 WeakPolarHBondContact OD1-CB 3.27Å; D19-S45 PolarHBondContact OD2-OG 2.91Å; K43-S45 VanDerWaalsContact C-N 3.29Å; K43-S45 PolarHBondContact O-N 3.08Å; S45-K47 PolarHBondContact O-N 3.41Å
46A46.3Very low49.1Very low93 Ų93130.6 Ų130.677%0.76970%0.7SS**  trans-65.2104.417000000110.6D44D44-A46 PolarHBondContact O-N 3.27Å
47K47.1Very low49.6Very low196 Ų196131.3 Ų131.385%0.85270%0.696SS**  trans36.9106.4149.6-64.2-178.6179.5177.80116.9S45S45-K47 PolarHBondContact O-N 3.41Å
48K54.4Low49.7Very low207 Ų207126.9 Ų126.990%0.970%0.695SS**  trans-156.9155.2144.2-109.3159.2-171.6-174.50113
49P43.9Very low50.7Low121 Ų121130.8 Ų130.879%0.78670%0.696SS**  trans-87.7156.4-139.833.4-37.8000116
50K46.4Very low51.8Low194 Ų194132.4 Ų132.484%0.84372%0.719SS**  trans-63.5137.4176.3-81.9175.7172.8172.40114.1
51N43.7Very low53.1Low146 Ų146137.4 Ų137.478%0.78174%0.735SS**  trans97.4123.9149-54.8-30.4000118.9
52P45.4Very low54.3Low111 Ų111137.1 Ų137.172%0.72173%0.727SS**  -123131.5122.935.2-25.4000110.3D54P52-D54 VanDerWaalsContact C-N 3.27Å; P52-D54 PolarHBondContact O-N 3.35Å
53S44Very low55.7Low112 Ų112136.2 Ų136.278%0.78373%0.726SS**SBendtrans-25.91.4167.938.80000124.1
54D46.5Very low57.1Low129 Ų129135 Ų13569%0.6973%0.726SS**  trans-135.512.1-143-87.4-59.6000122P52P52-D54 VanDerWaalsContact C-N 3.27Å; P52-D54 PolarHBondContact O-N 3.35Å
55L51.5Low58.8Low133 Ų133133 Ų13370%0.69671%0.706SS**  trans-111.1113.3175.3-71140.2000111.3M57L55-M57 HydrophobicContact CB-CE 4.24Å; L55-M57 HydrophobicContact CB-CG 3.19Å; L55-M57 HydrophobicContact CB-SD 3.78Å; L55-M57 HydrophobicContact CD1-CE 4.2Å; L55-M57 HydrophobicContact CD1-SD 4.32Å; L55-M57 HydrophobicContact CD2-CG 4.41Å; L55-M57 HydrophobicContact CD2-SD 4.08Å; L55-M57 HydrophobicContact CG-CG 4.3Å; L55-M57 HydrophobicContact CG-SD 4.29Å; L55-M57 WeakPolarHBondContact O-CG 3.3Å; L55-M57 PolarHBondContact O-N 3.48Å
56R46.9Very low60.3Low235 Ų235131.8 Ų131.889%0.88769%0.693SS**  trans-58.164.3162.6-174.5-171.4174.7-1700110.1
57M57.1Low62.2Low85 Ų85136.6 Ų136.642%0.41969%0.692SS.*  trans-101.31.8-175.5-53.3-127.6-78.800112.6L55 K59 V62L55-M57 HydrophobicContact CB-CE 4.24Å; L55-M57 HydrophobicContact CB-CG 3.19Å; L55-M57 HydrophobicContact CB-SD 3.78Å; L55-M57 HydrophobicContact CD1-CE 4.2Å; L55-M57 HydrophobicContact CD1-SD 4.32Å; L55-M57 HydrophobicContact CD2-CG 4.41Å; L55-M57 HydrophobicContact CD2-SD 4.08Å; L55-M57 HydrophobicContact CG-CG 4.3Å; L55-M57 HydrophobicContact CG-SD 4.29Å; L55-M57 WeakPolarHBondContact O-CG 3.3Å; L55-M57 PolarHBondContact O-N 3.48Å; M57-K59 PolarHBondContact O-N 2.81Å; M57-V62 HydrophobicContact CB-CG2 4.38Å; M57-V62 HydrophobicContact CE-CG2 3.54Å; M57-V62 HydrophobicContact CG-CG2 4.41Å; M57-V62 HydrophobicContact SD-CG2 3.27Å; M57-V62 WeakPolarHBondContact SD-CG2 3.18Å
58S57.8Low64.1Low109 Ų109132.2 Ų132.276%0.76268%0.677SS**THydrogen-bonded Turntrans-71.719.4-171.155.90000116.1
59K69.4Low65.7Low170 Ų170127.4 Ų127.474%0.73967%0.667SS**THydrogen-bonded Turntrans-141.349.5-177.8-63.1-165.4177.4-168.30113.5M57 K61M57-K59 PolarHBondContact O-N 2.81Å; K59-K61 VanDerWaalsContact C-N 3.28Å; K59-K61 PolarHBondContact O-N 3.07Å
60G73.7Confident67.9Low76 Ų76130 Ų13078%0.78467%0.665SS**THydrogen-bonded Turntrans62.432.2174.400000114.2
61K79Confident69.8Low172 Ų172123.6 Ų123.675%0.74865%0.649SS**  trans-87.5-12.1179.2-63.1-56.5-175.7-176.70113.5K59K59-K61 VanDerWaalsContact C-N 3.28Å; K59-K61 PolarHBondContact O-N 3.07Å
62V78.4Confident71.8Confident60 Ų60119.5 Ų119.536%0.36463%0.629SS.*SBendtrans-122.1136.3177.1-179.50000108.1M57 N64M57-V62 HydrophobicContact CB-CG2 4.38Å; M57-V62 HydrophobicContact CE-CG2 3.54Å; M57-V62 HydrophobicContact CG-CG2 4.41Å; M57-V62 HydrophobicContact SD-CG2 3.27Å; M57-V62 WeakPolarHBondContact SD-CG2 3.18Å; V62-N64 PolarHBondContact O-N 3.47Å
63L83.1Confident73.8Confident132 Ų132121.2 Ų121.269%0.69163%0.632SS**  trans-76.6113.6170.6-68173.1000108C17C17-L63 PolarHBondContact SG-O 3.35Å
64N82.4Confident75.9Confident109 Ų109123.9 Ų123.958%0.58363%0.63SS**  trans-96.6121.7171.1-64.3-14000107.8V62 L66V62-N64 PolarHBondContact O-N 3.47Å; N64-L66 PolarHBondContact O-N 3.27Å
65Y86.3Confident78Confident122 Ų122125.2 Ų125.248%0.47863%0.634SS.*BIsolated β-bridgetrans-80.964.8178.2-63.3-70.4000110.7C17 V20C17-Y65 HydrophobicContact CB-CD2 4.29Å; C17-Y65 HydrophobicContact CB-CE2 3.73Å; C17-Y65 WeakPolarHBondContact SG-CE2 3.5Å; V20-Y65 HydrophobicContact CG2-CD2 4.42Å
66L82.1Confident79.7Confident55 Ų55123.9 Ų123.929%0.28864%0.636SS.*  trans-99135.3176.9-177.565.2000110.6V9 E13 N64 I68V9-L66 HydrophobicContact CG1-CD2 3.67Å; E13-L66 HydrophobicContact CB-CD1 3.93Å; E13-L66 VanDerWaalsContact O-CD1 3.31Å; E13-L66 WeakPolarHBondContact O-CD1 3.47Å; N64-L66 PolarHBondContact O-N 3.27Å; L66-I68 PolarHBondContact O-N 3.39Å
67R86.2Confident81.9Confident194 Ų194116.6 Ų116.673%0.73262%0.619SS**  trans-70.7122.1172-175.8178.7-178.6167.90.4109.6P69 V72R67-P69 WeakPolarHBondContact O-CD 3.41Å; R67-V72 HydrophobicContact CG-CG2 4.14Å
68I87.6Confident83.6Confident104 Ų104118.8 Ų118.853%0.53363%0.632SS.*  trans-102.4107.8176.2-59.4172.8000108.6L66 K70 A71 V72L66-I68 PolarHBondContact O-N 3.39Å; I68-K70 VanDerWaalsContact C-N 3.25Å; I68-K70 PolarHBondContact O-N 3.04Å; I68-K70 VanDerWaalsContact O-N 3.15Å; I68-A71 HydrophobicContact CB-CB 4.05Å; I68-A71 HydrophobicContact CG2-CB 4.06Å; I68-A71 PolarHBondContact O-N 2.99Å; I68-V72 WeakPolarHBondContact O-CG2 3.15Å; I68-V72 PolarHBondContact O-N 3.3Å
69P87.9Confident85.2Confident107 Ų107119.7 Ų119.770%0.69563%0.628SS**Hα-helixtrans-55.4-37.6-173.9-28.435.7000114R67 A71 V72R67-P69 WeakPolarHBondContact O-CD 3.41Å; P69-A71 PolarHBondContact O-N 3.2Å; P69-V72 PolarHBondContact O-N 2.99Å
70K89.8Confident86.3Confident174 Ų174115.4 Ų115.476%0.75762%0.616SS**Hα-helixtrans-68-17.8178.4-65.9-178.2179.7172.90113.9I68I68-K70 VanDerWaalsContact C-N 3.25Å; I68-K70 PolarHBondContact O-N 3.04Å; I68-K70 VanDerWaalsContact O-N 3.15Å
71A87.1Confident87.3Confident60 Ų60117.9 Ų117.950%0.49661%0.607SS.*Hα-helixtrans-102.9-9.2-177.200000113.5I68 P69I68-A71 HydrophobicContact CB-CB 4.05Å; I68-A71 HydrophobicContact CG2-CB 4.06Å; I68-A71 PolarHBondContact O-N 2.99Å; P69-A71 PolarHBondContact O-N 3.2Å
72V85.9Confident88Confident61 Ų61119.7 Ų119.737%0.3761%0.611SS.*Hα-helixtrans-61.8-47.3-175.2179.10000111.5R67 I68 P69R67-V72 HydrophobicContact CG-CG2 4.14Å; I68-V72 WeakPolarHBondContact O-CG2 3.15Å; I68-V72 PolarHBondContact O-N 3.3Å; P69-V72 PolarHBondContact O-N 2.99Å
73D87.3Confident88.7Confident146 Ų146120 Ų12078%0.78161%0.613SS**THydrogen-bonded Turntrans-116.826.8-173.3-58.9-45.6000112.1M75D73-M75 PolarHBondContact O-N 3.22Å
74F87.8Confident89.2Confident169 Ų169117.3 Ų117.374%0.74160%0.602SS**SBendtrans-64.2-33.5-176.7-170.8-102.7000112.1
75M90.6Very high89.8Confident157 Ų157117.3 Ų117.377%0.77360%0.599SS**  trans-143148.3175.8-67.5179.869.700109.6D73D73-M75 PolarHBondContact O-N 3.22Å
76S87.8Confident90.2Very high105 Ų105117.1 Ų117.173%0.73461%0.61SS**PPolyproline II helixtrans-96.4148.1168510000110.1D78S76-D78 PolarHBondContact O-N 3.26Å
77P92.3Very high90.8Very high82 Ų82120 Ų12053%0.53262%0.622SS.*PPolyproline II helixtrans-68131.5176.428.9-34.9000110.5P34P34-P77 HydrophobicContact CB-CG 4.07Å; P34-P77 HydrophobicContact CG-CG 4.31Å
78D92.6Very high91.3Very high131 Ų131116.1 Ų116.170%0.70161%0.607SS**PPolyproline II helixtrans-81.8124.1166.7-176.30.5000109.1S76 T80S76-D78 PolarHBondContact O-N 3.26Å; D78-T80 VanDerWaalsContact OD1-CB 3.27Å; D78-T80 WeakPolarHBondContact OD1-CB 3.41Å; D78-T80 PolarHBondContact OD1-N 3.21Å; D78-T80 PolarHBondContact OD1-OG1 3.32Å
79L92.1Very high91.7Very high127 Ų127113.9 Ų113.967%0.66560%0.604SS**  trans-94.97.4-177.7-58.9178.9000112.8E81L79-E81 PolarHBondContact O-N 3.36Å; L79-E81 VanDerWaalsContact O-N 3.09Å
80T93.5Very high92Very high80 Ų80110.3 Ų110.349%0.49159%0.587SS.*  trans-68.1108-179.2-54.40000110.9D78 Y82D78-T80 VanDerWaalsContact OD1-CB 3.27Å; D78-T80 WeakPolarHBondContact OD1-CB 3.41Å; D78-T80 PolarHBondContact OD1-N 3.21Å; D78-T80 PolarHBondContact OD1-OG1 3.32Å; T80-Y82 HydrophobicContact CG2-CE1 4.24Å; T80-Y82 HydrophobicContact CG2-CE2 4.02Å
81E92.8Very high92.2Very high128 Ų128106.9 Ų106.960%0.59858%0.576SS**  trans-106123.6173.1-66.2-164.1-161.700111.5L79 R88L79-E81 PolarHBondContact O-N 3.36Å; L79-E81 VanDerWaalsContact O-N 3.09Å; E81-R88 IonicContact OE2-NH2 3.27Å; E81-R88 PolarHBondContact OE2-NH2 2.75Å
82Y94Very high92.5Very high210 Ų210107.8 Ų107.882%0.82457%0.572SS**SBendtrans-89-14.5175.9-60.8-80.5000113.6T80T80-Y82 HydrophobicContact CG2-CE1 4.24Å; T80-Y82 HydrophobicContact CG2-CE2 4.02Å
83V93.8Very high92.9Very high66 Ų66107.3 Ų107.340%0.458%0.575SS.*SBendtrans-132128.5-176.4178.50000107.1Q87 R88V83-Q87 HydrophobicContact CG1-CB 3.53Å; V83-R88 PolarHBondContact O-NH2 3.13Å
84T93.9Very high93.2Very high76 Ų76106.2 Ų106.247%0.46657%0.565SS.*  trans-63150178.161.90000110.7T86 Q87 R88T84-T86 PolarHBondContact O-N 3.21Å; T84-Q87 WeakPolarHBondContact O-CB 3.48Å; T84-Q87 PolarHBondContact O-N 3.47Å; T84-Q87 VanDerWaalsContact O-N 3.09Å; T84-Q87 WeakPolarHBondContact OG1-CB 3.16Å; T84-Q87 WeakPolarHBondContact OG1-CG 3.41Å; T84-Q87 PolarHBondContact OG1-N 3.44Å; T84-Q87 PolarHBondContact OG1-OE1 2.83Å; T84-R88 PolarHBondContact O-N 3.48Å
85E93.9Very high93.5Very high110 Ų110103.2 Ų103.251%0.51456%0.556SS.*Hα-helixtrans-55.1-38.9176.1-168.5-169.3-178.700112.4T31 Q87 R88 A89T31-E85 HydrophobicContact CG2-CG 4.46Å; T31-E85 WeakPolarHBondContact CG2-OE1 2.95Å; T31-E85 WeakPolarHBondContact CG2-OE2 2.99Å; E85-Q87 PolarHBondContact O-N 3.09Å; E85-R88 WeakPolarHBondContact O-CB 3.41Å; E85-R88 PolarHBondContact O-N 2.96Å; E85-A89 WeakPolarHBondContact O-CB 3.28Å; E85-A89 PolarHBondContact O-N 3Å
86T95.1Very high93.5Very high118 Ų118102.9 Ų102.972%0.72455%0.55SS**Hα-helixtrans-61.7-43.8177-48.40000112.2T84 R88 A89 G90T84-T86 PolarHBondContact O-N 3.21Å; T86-R88 VanDerWaalsContact C-N 3.34Å; T86-A89 PolarHBondContact O-N 3.37Å; T86-G90 PolarHBondContact O-N 3.02Å
87Q95.6Very high93.6Very high114 Ų114103 Ų10353%0.53355%0.546SS..Hα-helixtrans-62.5-43175.2-75.2164.5-23.200111.1V83 T84 E85 G90 L91V83-Q87 HydrophobicContact CG1-CB 3.53Å; T84-Q87 WeakPolarHBondContact O-CB 3.48Å; T84-Q87 PolarHBondContact O-N 3.47Å; T84-Q87 VanDerWaalsContact O-N 3.09Å; T84-Q87 WeakPolarHBondContact OG1-CB 3.16Å; T84-Q87 WeakPolarHBondContact OG1-CG 3.41Å; T84-Q87 PolarHBondContact OG1-N 3.44Å; T84-Q87 PolarHBondContact OG1-OE1 2.83Å; E85-Q87 PolarHBondContact O-N 3.09Å; Q87-G90 PolarHBondContact O-N 2.98Å; Q87-L91 PolarHBondContact O-N 3.01Å
88R95.9Very high93.1Very high114 Ų114105 Ų10543%0.4355%0.552SS.*Hα-helixtrans-61.1-47.5177-168.5-167.7-48.1-85.9-0.4111.7E81 V83 T84 E85 T86 G90 L91 I92E81-R88 IonicContact OE2-NH2 3.27Å; E81-R88 PolarHBondContact OE2-NH2 2.75Å; V83-R88 PolarHBondContact O-NH2 3.13Å; T84-R88 PolarHBondContact O-N 3.48Å; E85-R88 WeakPolarHBondContact O-CB 3.41Å; E85-R88 PolarHBondContact O-N 2.96Å; T86-R88 VanDerWaalsContact C-N 3.34Å; R88-G90 PolarHBondContact O-N 3.14Å; R88-L91 PolarHBondContact O-N 3.5Å; R88-I92 HydrophobicContact CG-CD1 4.09Å; R88-I92 VanDerWaalsContact O-CG1 3.28Å; R88-I92 WeakPolarHBondContact O-CG1 3.31Å; R88-I92 PolarHBondContact O-N 2.99Å
89A95.5Very high92.4Very high56 Ų56107.1 Ų107.146%0.46356%0.555SS.*Hα-helixtrans-62.7-42.3178.700000111.9E85 T86 I92 A93E85-A89 WeakPolarHBondContact O-CB 3.28Å; E85-A89 PolarHBondContact O-N 3Å; T86-A89 PolarHBondContact O-N 3.37Å; A89-I92 PolarHBondContact O-N 3.45Å; A89-A93 WeakPolarHBondContact O-CB 3.47Å; A89-A93 PolarHBondContact O-N 3.25Å
90G94.7Very high90.7Very high33 Ų33111.3 Ų111.334%0.3458%0.578SS.*Hα-helixtrans-60.6-45.9175.300000112.7T86 Q87 R88 A93 Q94T86-G90 PolarHBondContact O-N 3.02Å; Q87-G90 PolarHBondContact O-N 2.98Å; R88-G90 PolarHBondContact O-N 3.14Å; G90-A93 PolarHBondContact O-N 3.1Å; G90-Q94 WeakPolarHBondContact O-CG 3.43Å; G90-Q94 PolarHBondContact O-N 3.36Å
91L93.3Very high90.5Very high101 Ų101112.9 Ų112.953%0.52958%0.583SS.*Hα-helixtrans-61.8-44.8176.5-177.166.6000111.9Q87 R88 A93 Q94 L95Q87-L91 PolarHBondContact O-N 3.01Å; R88-L91 PolarHBondContact O-N 3.5Å; L91-A93 VanDerWaalsContact C-N 3.3Å; L91-A93 PolarHBondContact O-N 3.27Å; L91-Q94 PolarHBondContact O-N 3.41Å; L91-L95 HydrophobicContact CG-CD1 4.48Å; L91-L95 WeakPolarHBondContact O-CG 3.47Å; L91-L95 PolarHBondContact O-N 3.35Å
92I94.8Very high90.4Very high80 Ų80112.1 Ų112.141%0.4158%0.582SS.*Hα-helixtrans-61.4-40.3177.2-68.7166000110.9R88 A89 L95 K96R88-I92 HydrophobicContact CG-CD1 4.09Å; R88-I92 VanDerWaalsContact O-CG1 3.28Å; R88-I92 WeakPolarHBondContact O-CG1 3.31Å; R88-I92 PolarHBondContact O-N 2.99Å; A89-I92 PolarHBondContact O-N 3.45Å; I92-L95 PolarHBondContact O-N 3.13Å; I92-K96 HydrophobicContact CG2-CD 4.41Å; I92-K96 WeakPolarHBondContact O-CG 3.38Å; I92-K96 PolarHBondContact O-N 3.42Å; I92-K96 VanDerWaalsContact O-N 3.1Å
93A93.9Very high90.2Very high51 Ų51106.6 Ų106.642%0.42157%0.568SS.*Hα-helixtrans-63.3-44.5176.500000111.6A89 G90 L91 L95 K96 V97A89-A93 WeakPolarHBondContact O-CB 3.47Å; A89-A93 PolarHBondContact O-N 3.25Å; G90-A93 PolarHBondContact O-N 3.1Å; L91-A93 VanDerWaalsContact C-N 3.3Å; L91-A93 PolarHBondContact O-N 3.27Å; A93-L95 PolarHBondContact O-N 3.14Å; A93-K96 WeakPolarHBondContact O-CB 3.41Å; A93-K96 PolarHBondContact O-N 2.95Å; A93-K96 VanDerWaalsContact O-N 3.14Å; A93-V97 WeakPolarHBondContact O-CG2 3.44Å; A93-V97 PolarHBondContact O-N 3.41Å; A93-V97 VanDerWaalsContact O-N 3.13Å
94Q92.8Very high90Very high122 Ų122109 Ų10957%0.5758%0.578SS**Hα-helixtrans-60.4-42.8175.9-70.3173.71.500112.2G90 L91 K96 V97 N98G90-Q94 WeakPolarHBondContact O-CG 3.43Å; G90-Q94 PolarHBondContact O-N 3.36Å; L91-Q94 PolarHBondContact O-N 3.41Å; Q94-K96 VanDerWaalsContact C-N 3.26Å; Q94-K96 PolarHBondContact O-N 3.02Å; Q94-V97 PolarHBondContact O-N 3.13Å; Q94-N98 PolarHBondContact O-N 3.22Å; Q94-N98 VanDerWaalsContact O-N 3.13Å; Q94-N98 PolarHBondContact O-ND2 3.46Å
95L93.6Very high89.8Confident106 Ų106111.1 Ų111.156%0.55559%0.585SS**Hα-helixtrans-63.6-30.7176-71.7173.2000113.1L91 I92 A93L91-L95 HydrophobicContact CG-CD1 4.48Å; L91-L95 WeakPolarHBondContact O-CG 3.47Å; L91-L95 PolarHBondContact O-N 3.35Å; I92-L95 PolarHBondContact O-N 3.13Å; A93-L95 PolarHBondContact O-N 3.14Å
96K91.5Very high89.5Confident151 Ų151111.1 Ų111.166%0.65759%0.59SS**Hα-helixtrans-72.4-35.8175.4-74175179.7-179.30112.3I92 A93 Q94I92-K96 HydrophobicContact CG2-CD 4.41Å; I92-K96 WeakPolarHBondContact O-CG 3.38Å; I92-K96 PolarHBondContact O-N 3.42Å; I92-K96 VanDerWaalsContact O-N 3.1Å; A93-K96 WeakPolarHBondContact O-CB 3.41Å; A93-K96 PolarHBondContact O-N 2.95Å; A93-K96 VanDerWaalsContact O-N 3.14Å; Q94-K96 VanDerWaalsContact C-N 3.26Å; Q94-K96 PolarHBondContact O-N 3.02Å
97V90.2Very high89.1Confident107 Ų107110.6 Ų110.665%0.64858%0.581SS**Hα-helixtrans-72-34.4179175.40000111.7A93 Q94 K99A93-V97 WeakPolarHBondContact O-CG2 3.44Å; A93-V97 PolarHBondContact O-N 3.41Å; A93-V97 VanDerWaalsContact O-N 3.13Å; Q94-V97 PolarHBondContact O-N 3.13Å; V97-K99 VanDerWaalsContact C-N 3.26Å; V97-K99 PolarHBondContact O-N 3.29Å
98N82.4Confident88.6Confident123 Ų123110.4 Ų110.466%0.65858%0.584SS**THydrogen-bonded Turntrans-86.116.1-176.7-63.3-17.7000114.4Q94Q94-N98 PolarHBondContact O-N 3.22Å; Q94-N98 VanDerWaalsContact O-N 3.13Å; Q94-N98 PolarHBondContact O-ND2 3.46Å
99K76.6Confident88Confident177 Ų177110.1 Ų110.177%0.7760%0.597SS**THydrogen-bonded Turntrans-90.5-5.8178.7-91.2-174.2173.3-1730114V97V97-K99 VanDerWaalsContact C-N 3.26Å; V97-K99 PolarHBondContact O-N 3.29Å
100D56.6Low87.3Confident214 Ų214115 Ų115100%1.14461%0.609SS**  trans-98.90171-60.6-34.6000110.4

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