A0A5K4FEX6_SCHMA Loading...

UPF0506 domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FEX6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 103 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
1M52.9Low65.5Low206 Ų206124.2 Ų124.2100%1.01565%0.651SS**  0-27.40-150.1174.5-8000112.9H5M1-H5 PolarHBondContact O-CD2 3.32Å
2I58.5Low66.3Low153 Ų153129 Ų12979%0.78565%0.654SS**Hα-helixtrans-68.8-34.9-176-68.8140.8000114.7S4 H5I2-S4 VanDerWaalsContact C-N 3.32Å; I2-S4 PolarHBondContact O-N 3.39Å; I2-H5 PolarHBondContact O-N 3.26Å
3E57.7Low67.3Low176 Ų176127.6 Ų127.682%0.82265%0.648SS**Hα-helixtrans-63.2-33.6-178.2-77.7-179.292.300114H5 C6E3-H5 VanDerWaalsContact C-N 3.33Å; E3-H5 PolarHBondContact O-N 3.43Å; E3-C6 PolarHBondContact O-N 3.38Å
4S61.5Low68.1Low81 Ų81129.6 Ų129.657%0.56665%0.645SS**Hα-helixtrans-66.3-36-177.6-1630000112.3I2 C6 I8I2-S4 VanDerWaalsContact C-N 3.32Å; I2-S4 PolarHBondContact O-N 3.39Å; S4-C6 VanDerWaalsContact C-N 3.31Å; S4-C6 PolarHBondContact O-N 3Å; S4-I8 WeakPolarHBondContact O-CD1 3.35Å; S4-I8 WeakPolarHBondContact O-CG1 3.37Å; S4-I8 PolarHBondContact O-N 3.41Å
5H63.3Low68.9Low119 Ų119123.7 Ų123.755%0.55163%0.63SS**Hα-helixtrans-68.4-32.2178.7-70.8-98.1000112.1M1 I2 E3 I8 L9M1-H5 PolarHBondContact O-CD2 3.32Å; I2-H5 PolarHBondContact O-N 3.26Å; E3-H5 VanDerWaalsContact C-N 3.33Å; E3-H5 PolarHBondContact O-N 3.43Å; H5-I8 PolarHBondContact O-N 3.38Å; H5-L9 VanDerWaalsContact O-CG 3.32Å; H5-L9 WeakPolarHBondContact O-CG 3.32Å; H5-L9 PolarHBondContact O-N 2.99Å
6C65.6Low69.7Low87 Ų87120.3 Ų120.359%0.58862%0.62SS**Hα-helixtrans-67.4-44.8-178.6-159.80000111.7E3 S4 I8 L9 L10E3-C6 PolarHBondContact O-N 3.38Å; S4-C6 VanDerWaalsContact C-N 3.31Å; S4-C6 PolarHBondContact O-N 3Å; C6-I8 VanDerWaalsContact C-N 3.32Å; C6-I8 PolarHBondContact O-N 3.39Å; C6-L9 PolarHBondContact O-N 3.38Å; C6-L10 WeakPolarHBondContact O-CB 3.41Å; C6-L10 PolarHBondContact O-N 3.31Å
7S68.2Low70.4Confident83 Ų83119 Ų11958%0.5861%0.614SS**Hα-helixtrans-65.7-32.1176-72.40000113.5K11S7-K11 PolarHBondContact O-N 3.4Å
8I71Confident71.1Confident86 Ų86118.4 Ų118.444%0.44161%0.612SS.*Hα-helixtrans-68.8-50.3176-65.5162.2000109.6S4 H5 C6 L10 K11 W12S4-I8 WeakPolarHBondContact O-CD1 3.35Å; S4-I8 WeakPolarHBondContact O-CG1 3.37Å; S4-I8 PolarHBondContact O-N 3.41Å; H5-I8 PolarHBondContact O-N 3.38Å; C6-I8 VanDerWaalsContact C-N 3.32Å; C6-I8 PolarHBondContact O-N 3.39Å; I8-L10 VanDerWaalsContact C-N 3.32Å; I8-L10 PolarHBondContact O-N 3.05Å; I8-K11 WeakPolarHBondContact O-CB 3.37Å; I8-K11 PolarHBondContact O-N 3.46Å; I8-W12 PolarHBondContact O-N 3.42Å; I8-W12 VanDerWaalsContact O-N 3.13Å
9L71.3Confident71.8Confident109 Ų109119.3 Ų119.357%0.57161%0.611SS**Hα-helixtrans-60.2-41.4179.5-71.8167.3000112.2H5 C6 K11 W12 I13H5-L9 VanDerWaalsContact O-CG 3.32Å; H5-L9 WeakPolarHBondContact O-CG 3.32Å; H5-L9 PolarHBondContact O-N 2.99Å; C6-L9 PolarHBondContact O-N 3.38Å; L9-K11 PolarHBondContact O-N 3.4Å; L9-W12 PolarHBondContact O-N 3.23Å; L9-I13 WeakPolarHBondContact O-CG1 3.34Å; L9-I13 PolarHBondContact O-N 2.93Å
10L72.9Confident72.4Confident97 Ų97116.8 Ų116.851%0.50860%0.601SS.*Hα-helixtrans-62.8-42.5178.4-159.370.5000111.5C6 I8 W12 I13 Y14C6-L10 WeakPolarHBondContact O-CB 3.41Å; C6-L10 PolarHBondContact O-N 3.31Å; I8-L10 VanDerWaalsContact C-N 3.32Å; I8-L10 PolarHBondContact O-N 3.05Å; L10-W12 VanDerWaalsContact C-N 3.33Å; L10-W12 PolarHBondContact O-N 3.23Å; L10-I13 PolarHBondContact O-N 3.22Å; L10-Y14 HydrophobicContact CD1-CD2 4.37Å; L10-Y14 HydrophobicContact CD1-CE2 4.03Å; L10-Y14 HydrophobicContact CD2-CE2 4.37Å; L10-Y14 HydrophobicContact CG-CD2 3.97Å; L10-Y14 HydrophobicContact CG-CE2 3.89Å; L10-Y14 WeakPolarHBondContact O-CD2 3.37Å; L10-Y14 PolarHBondContact O-N 3.4Å
11K77.6Confident72.8Confident169 Ų169115.7 Ų115.774%0.73560%0.596SS**Hα-helixtrans-59.5-41174.5-89173.9158.9178.80112.8S7 I8 L9 G15S7-K11 PolarHBondContact O-N 3.4Å; I8-K11 WeakPolarHBondContact O-CB 3.37Å; I8-K11 PolarHBondContact O-N 3.46Å; L9-K11 PolarHBondContact O-N 3.4Å; K11-G15 PolarHBondContact O-N 3.03Å
12W74.8Confident74.1Confident182 Ų182110.2 Ų110.269%0.68957%0.57SS**Hα-helixtrans-64.7-44.7177.4-82.199.6000111.9I8 L9 L10 G15 S16I8-W12 PolarHBondContact O-N 3.42Å; I8-W12 VanDerWaalsContact O-N 3.13Å; L9-W12 PolarHBondContact O-N 3.23Å; L10-W12 VanDerWaalsContact C-N 3.33Å; L10-W12 PolarHBondContact O-N 3.23Å; W12-G15 PolarHBondContact O-N 3.13Å; W12-S16 PolarHBondContact O-N 3.41Å; W12-S16 PolarHBondContact O-OG 3.49Å
13I79.9Confident75.1Confident111 Ų111106.3 Ų106.357%0.56955%0.55SS**Hα-helixtrans-63.1-47.2179.3-64.7164.1000111L9 L10 G15 S16 L17L9-I13 WeakPolarHBondContact O-CG1 3.34Å; L9-I13 PolarHBondContact O-N 2.93Å; L10-I13 PolarHBondContact O-N 3.22Å; I13-G15 PolarHBondContact O-N 3.24Å; I13-S16 PolarHBondContact O-N 2.92Å; I13-L17 WeakPolarHBondContact O-CB 3.27Å; I13-L17 PolarHBondContact O-N 2.86Å
14Y78.1Confident75.8Confident156 Ų156103 Ų10361%0.61254%0.538SS*.Hα-helixtrans-64.7-39.3177.2-87.3-81.7000112.4L10 L17 L18L10-Y14 HydrophobicContact CD1-CD2 4.37Å; L10-Y14 HydrophobicContact CD1-CE2 4.03Å; L10-Y14 HydrophobicContact CD2-CE2 4.37Å; L10-Y14 HydrophobicContact CG-CD2 3.97Å; L10-Y14 HydrophobicContact CG-CE2 3.89Å; L10-Y14 WeakPolarHBondContact O-CD2 3.37Å; L10-Y14 PolarHBondContact O-N 3.4Å; Y14-L17 PolarHBondContact O-N 2.95Å; Y14-L18 VanDerWaalsContact O-CB 3.27Å; Y14-L18 WeakPolarHBondContact O-CB 3.48Å; Y14-L18 PolarHBondContact O-N 2.91Å
15G79.7Confident76.2Confident40 Ų40103.2 Ų103.241%0.41254%0.536SS..Hα-helixtrans-61.9-46.3175.800000112.2K11 W12 I13 L18 F19K11-G15 PolarHBondContact O-N 3.03Å; W12-G15 PolarHBondContact O-N 3.13Å; I13-G15 PolarHBondContact O-N 3.24Å; G15-L18 PolarHBondContact O-N 3.34Å; G15-F19 WeakPolarHBondContact O-CB 3.33Å; G15-F19 PolarHBondContact O-N 3.46Å
16S81.9Confident76.5Confident69 Ų69103.7 Ų103.748%0.48354%0.541SS..Hα-helixtrans-64.2-42.2175.6-66.70000112.1W12 I13 F19 V20W12-S16 PolarHBondContact O-N 3.41Å; W12-S16 PolarHBondContact O-OG 3.49Å; I13-S16 PolarHBondContact O-N 2.92Å; S16-F19 PolarHBondContact O-N 3.33Å; S16-V20 VanDerWaalsContact O-CG2 3.3Å; S16-V20 WeakPolarHBondContact O-CG2 3.41Å; S16-V20 PolarHBondContact O-N 3.3Å
17L82.5Confident76.3Confident99 Ų99105.6 Ų105.652%0.51854%0.544SS..Hα-helixtrans-64-45.1177.5-166.976.1000111.5I13 Y14 F19 V20 I21I13-L17 WeakPolarHBondContact O-CB 3.27Å; I13-L17 PolarHBondContact O-N 2.86Å; Y14-L17 PolarHBondContact O-N 2.95Å; L17-F19 VanDerWaalsContact C-N 3.31Å; L17-F19 PolarHBondContact O-N 3.25Å; L17-V20 PolarHBondContact O-N 3.44Å; L17-I21 HydrophobicContact CG-CD1 4.21Å; L17-I21 WeakPolarHBondContact O-CG1 3.45Å; L17-I21 PolarHBondContact O-N 2.93Å
18L82.8Confident75.9Confident108 Ų108107.1 Ų107.157%0.56554%0.544SS*.Hα-helixtrans-61.6-41.4176.7-167.381.8000111Y14 G15 I21 L22Y14-L18 VanDerWaalsContact O-CB 3.27Å; Y14-L18 WeakPolarHBondContact O-CB 3.48Å; Y14-L18 PolarHBondContact O-N 2.91Å; G15-L18 PolarHBondContact O-N 3.34Å; L18-I21 PolarHBondContact O-N 2.89Å; L18-L22 HydrophobicContact CD2-CD1 4.34Å; L18-L22 HydrophobicContact CG-CD1 4.16Å; L18-L22 WeakPolarHBondContact O-CB 3.3Å; L18-L22 PolarHBondContact O-N 2.96Å
19F83.8Confident75.2Confident135 Ų135106.7 Ų106.759%0.59255%0.548SS*.Hα-helixtrans-61.8-44.7176.1-171.1-97000111.4G15 S16 L17 I21 L22 I23G15-F19 WeakPolarHBondContact O-CB 3.33Å; G15-F19 PolarHBondContact O-N 3.46Å; S16-F19 PolarHBondContact O-N 3.33Å; L17-F19 VanDerWaalsContact C-N 3.31Å; L17-F19 PolarHBondContact O-N 3.25Å; F19-I21 VanDerWaalsContact C-N 3.35Å; F19-I21 PolarHBondContact O-N 3.46Å; F19-L22 PolarHBondContact O-N 2.78Å; F19-I23 HydrophobicContact CD1-CD1 4.45Å; F19-I23 HydrophobicContact CD1-CG2 4.23Å; F19-I23 HydrophobicContact CE1-CD1 4.43Å; F19-I23 HydrophobicContact CE1-CG2 3.86Å; F19-I23 HydrophobicContact CZ-CG2 4.06Å; F19-I23 WeakPolarHBondContact O-CG1 3.41Å; F19-I23 WeakPolarHBondContact O-CG2 3.44Å; F19-I23 PolarHBondContact O-N 3.45Å
20V83.7Confident74.6Confident70 Ų70107.8 Ų107.842%0.42456%0.559SS.*Hα-helixtrans-61.8-40.7175.8173.60000111.7S16 L17 I23 N24S16-V20 VanDerWaalsContact O-CG2 3.3Å; S16-V20 WeakPolarHBondContact O-CG2 3.41Å; S16-V20 PolarHBondContact O-N 3.3Å; L17-V20 PolarHBondContact O-N 3.44Å; V20-I23 WeakPolarHBondContact O-CG1 3.32Å; V20-N24 WeakPolarHBondContact O-CB 3.22Å; V20-N24 PolarHBondContact O-N 2.9Å; V20-N24 PolarHBondContact O-ND2 2.94Å
21I81.5Confident73.8Confident94 Ų94113.9 Ų113.948%0.48258%0.575SS.*Hα-helixtrans-67.1-43.3177.2-65.6164.7000110.5L17 L18 F19 N24 T25L17-I21 HydrophobicContact CG-CD1 4.21Å; L17-I21 WeakPolarHBondContact O-CG1 3.45Å; L17-I21 PolarHBondContact O-N 2.93Å; L18-I21 PolarHBondContact O-N 2.89Å; F19-I21 VanDerWaalsContact C-N 3.35Å; F19-I21 PolarHBondContact O-N 3.46Å; I21-N24 PolarHBondContact O-N 2.93Å; I21-T25 WeakPolarHBondContact O-CB 3.48Å; I21-T25 PolarHBondContact O-N 2.88Å; I21-T25 PolarHBondContact O-OG1 3.38Å
22L79.7Confident72.7Confident91 Ų91109.1 Ų109.148%0.47657%0.574SS.*Hα-helixtrans-60.7-48.8177.8-86.5159.8000111.7L18 F19 N24 T25 I26L18-L22 HydrophobicContact CD2-CD1 4.34Å; L18-L22 HydrophobicContact CG-CD1 4.16Å; L18-L22 WeakPolarHBondContact O-CB 3.3Å; L18-L22 PolarHBondContact O-N 2.96Å; F19-L22 PolarHBondContact O-N 2.78Å; L22-N24 PolarHBondContact O-N 3.3Å; L22-T25 PolarHBondContact O-N 3.39Å; L22-I26 WeakPolarHBondContact O-CB 3.15Å; L22-I26 WeakPolarHBondContact O-CD1 3.4Å; L22-I26 WeakPolarHBondContact O-CG1 3.49Å; L22-I26 PolarHBondContact O-N 3.06Å
23I78.7Confident71.6Confident71 Ų71103 Ų10336%0.36457%0.567SS.*Hα-helixtrans-62.8-41.8177.463.7-176.7000111.2F19 V20 T25 I26 I27F19-I23 HydrophobicContact CD1-CD1 4.45Å; F19-I23 HydrophobicContact CD1-CG2 4.23Å; F19-I23 HydrophobicContact CE1-CD1 4.43Å; F19-I23 HydrophobicContact CE1-CG2 3.86Å; F19-I23 HydrophobicContact CZ-CG2 4.06Å; F19-I23 WeakPolarHBondContact O-CG1 3.41Å; F19-I23 WeakPolarHBondContact O-CG2 3.44Å; F19-I23 PolarHBondContact O-N 3.45Å; V20-I23 WeakPolarHBondContact O-CG1 3.32Å; I23-T25 VanDerWaalsContact C-N 3.3Å; I23-T25 PolarHBondContact O-N 3.33Å; I23-I26 PolarHBondContact O-N 2.69Å; I23-I27 VanDerWaalsContact O-CB 3.28Å; I23-I27 WeakPolarHBondContact O-CB 2.94Å; I23-I27 WeakPolarHBondContact O-CG1 3.28Å; I23-I27 PolarHBondContact O-N 3.26Å
24N72.4Confident70.6Confident106 Ų106105.4 Ų105.457%0.56758%0.58SS**Hα-helixtrans-67.8-31.2179-80.6-79.6000112.5V20 I21 L22 I27 I28V20-N24 WeakPolarHBondContact O-CB 3.22Å; V20-N24 PolarHBondContact O-N 2.9Å; V20-N24 PolarHBondContact O-ND2 2.94Å; I21-N24 PolarHBondContact O-N 2.93Å; L22-N24 PolarHBondContact O-N 3.3Å; N24-I27 CarbonylContact O-C 3.55Å; N24-I28 WeakPolarHBondContact O-CG1 3.36Å; N24-I28 PolarHBondContact O-N 3.38Å
25T71.2Confident69.6Low85 Ų85101.2 Ų101.252%0.52158%0.577SS.*Hα-helixtrans-75.3-38.1177.3-48.60000111.7I21 L22 I23 I28I21-T25 WeakPolarHBondContact O-CB 3.48Å; I21-T25 PolarHBondContact O-N 2.88Å; I21-T25 PolarHBondContact O-OG1 3.38Å; L22-T25 PolarHBondContact O-N 3.39Å; I23-T25 VanDerWaalsContact C-N 3.3Å; I23-T25 PolarHBondContact O-N 3.33Å; T25-I28 HydrophobicContact CG2-CD1 4.32Å; T25-I28 WeakPolarHBondContact O-CG1 3.48Å; T25-I28 PolarHBondContact O-N 3.4Å
26I68.4Low69Low129 Ų129102.6 Ų102.666%0.66258%0.581SS**Hα-helixtrans-73.2-35.8177.5-63.9163.2000110.8L22 I23 I28L22-I26 WeakPolarHBondContact O-CB 3.15Å; L22-I26 WeakPolarHBondContact O-CD1 3.4Å; L22-I26 WeakPolarHBondContact O-CG1 3.49Å; L22-I26 PolarHBondContact O-N 3.06Å; I23-I26 PolarHBondContact O-N 2.69Å; I26-I28 PolarHBondContact O-N 3.28Å
27I62.6Low69Low127 Ų127108 Ų10865%0.65160%0.596SS**THydrogen-bonded Turntrans-86.427.1175-48.7-73.5000110.3I23 N24 P29I23-I27 VanDerWaalsContact O-CB 3.28Å; I23-I27 WeakPolarHBondContact O-CB 2.94Å; I23-I27 WeakPolarHBondContact O-CG1 3.28Å; I23-I27 PolarHBondContact O-N 3.26Å; N24-I27 CarbonylContact O-C 3.55Å; I27-P29 WeakPolarHBondContact O-CD 3.07Å; I27-P29 VanDerWaalsContact O-N 3.15Å
28I60.2Low69.4Low115 Ų115105.2 Ų105.259%0.5958%0.584SS**SBendtrans-73.3102155.8-61170.7000103.8N24 T25 I26 T30N24-I28 WeakPolarHBondContact O-CG1 3.36Å; N24-I28 PolarHBondContact O-N 3.38Å; T25-I28 HydrophobicContact CG2-CD1 4.32Å; T25-I28 WeakPolarHBondContact O-CG1 3.48Å; T25-I28 PolarHBondContact O-N 3.4Å; I26-I28 PolarHBondContact O-N 3.28Å; I28-T30 PolarHBondContact O-N 2.63Å; I28-T30 VanDerWaalsContact O-N 3.14Å
29P56.5Low69.6Low78 Ų78100.1 Ų100.151%0.50656%0.558SS.*  trans-56.4132.6176.627.3-34.8000105.7I27 R31I27-P29 WeakPolarHBondContact O-CD 3.07Å; I27-P29 VanDerWaalsContact O-N 3.15Å; P29-R31 HydrophobicContact CB-CG 4.04Å; P29-R31 HydrophobicContact CG-CG 3.84Å; P29-R31 PolarHBondContact O-N 3.14Å
30T58.5Low69.9Low132 Ų132100 Ų10081%0.8156%0.559SS**  trans-6162.6161.643.80000108.4I28 G32 G33I28-T30 PolarHBondContact O-N 2.63Å; I28-T30 VanDerWaalsContact O-N 3.14Å; T30-G32 CarbonylContact O-C 3.55Å; T30-G32 VanDerWaalsContact O-C 3.26Å; T30-G32 PolarHBondContact O-N 2.87Å; T30-G32 VanDerWaalsContact O-N 3.12Å; T30-G33 PolarHBondContact O-N 3.32Å
31R56.4Low70.1Confident224 Ų22499.5 Ų99.585%0.84556%0.557SS**  trans-68.84.8169-88.6-174.7-179-166.82.2111.1P29 G33P29-R31 HydrophobicContact CB-CG 4.04Å; P29-R31 HydrophobicContact CG-CG 3.84Å; P29-R31 PolarHBondContact O-N 3.14Å; R31-G33 PolarHBondContact O-N 3.12Å
32G52.7Low70.2Confident70 Ų70102.4 Ų102.472%0.72257%0.568SS**  trans-65.656.9141.200000109.5T30 I34T30-G32 CarbonylContact O-C 3.55Å; T30-G32 VanDerWaalsContact O-C 3.26Å; T30-G32 PolarHBondContact O-N 2.87Å; T30-G32 VanDerWaalsContact O-N 3.12Å; G32-I34 PolarHBondContact O-N 2.68Å
33G53Low70.7Confident52 Ų52100.6 Ų100.654%0.53656%0.562SS.*  trans-53.7115.1163.300000104.3T30 R31 A35T30-G33 PolarHBondContact O-N 3.32Å; R31-G33 PolarHBondContact O-N 3.12Å; G33-A35 VanDerWaalsContact C-N 3.25Å; G33-A35 WeakPolarHBondContact O-CA 3.39Å; G33-A35 PolarHBondContact O-N 2.95Å
34I57.5Low71.3Confident162 Ų162101.4 Ų101.483%0.83157%0.57SS**  trans-26.493.9170.413.4170000107.8G32 S36G32-I34 PolarHBondContact O-N 2.68Å; I34-S36 VanDerWaalsContact C-N 3.3Å; I34-S36 PolarHBondContact O-N 3.18Å
35A57.9Low72.2Confident68 Ų6896.4 Ų96.456%0.56254%0.543SS*.  trans-70.2102.5-174.800000103.1G33 F37G33-A35 VanDerWaalsContact C-N 3.25Å; G33-A35 WeakPolarHBondContact O-CA 3.39Å; G33-A35 PolarHBondContact O-N 2.95Å; A35-F37 PolarHBondContact O-N 3.32Å
36S67.9Low73.2Confident69 Ų6994.3 Ų94.348%0.48353%0.53SS..  trans-47.7120.9-178-640000107.4I34 C38 R49I34-S36 VanDerWaalsContact C-N 3.3Å; I34-S36 PolarHBondContact O-N 3.18Å; S36-C38 PolarHBondContact O-N 3.38Å; S36-R49 PolarHBondContact O-NH1 2.03Å; S36-R49 PolarHBondContact O-NH2 3.49Å
37F82.1Confident73.9Confident184 Ų18492.6 Ų92.681%0.80753%0.525SS*.SBendtrans-62.8-15.6-171.2-72.4-87000112.3A35 P50A35-F37 PolarHBondContact O-N 3.32Å; F37-P50 WeakPolarHBondContact O-CD 3.42Å
38C89.2Confident75.1Confident40 Ų4095.7 Ų95.727%0.2753%0.534SS..SBendtrans-116.3159.3176.366.20000112.7S36 R49 P50 C52S36-C38 PolarHBondContact O-N 3.38Å; C38-R49 PolarHBondContact O-NE 3.02Å; C38-R49 PolarHBondContact O-NH2 2.61Å; C38-P50 CarbonylContact C-O 3.26Å; C38-P50 WeakPolarHBondContact CA-O 2.95Å; C38-P50 WeakPolarHBondContact CB-O 3.41Å; C38-C52 HydrophobicContact CB-CB 3.88Å; C38-C52 WeakPolarHBondContact CB-SG 3.39Å; C38-C52 VanDerWaalsContact SG-CA 3.55Å; C38-C52 WeakPolarHBondContact SG-CB 3.49Å; C38-C52 CovalentContact SG-SG 2.03Å; C38-C52 PolarHBondContact SG-SG 3.01Å
39S88.5Confident76.5Confident1 Ų194.1 Ų94.11%0.00752%0.521CS..BIsolated β-bridgetrans-96.8134177.9-50.30000109.2T43 V44 R49 P50 C51 C52S39-T43 WeakPolarHBondContact CB-OG1 3.42Å; S39-V44 WeakPolarHBondContact CB-O 3.18Å; S39-V44 PolarHBondContact OG-O 3.34Å; S39-R49 WeakPolarHBondContact OG-CD 3.06Å; S39-R49 WeakPolarHBondContact OG-CG 3.32Å; S39-R49 PolarHBondContact OG-NE 2.95Å; S39-R49 PolarHBondContact OG-O 3.11Å; S39-R49 VanDerWaalsContact OG-O 3.1Å; S39-P50 PolarHBondContact N-O 3.08Å; S39-C51 CarbonylContact O-C 3.57Å; S39-C51 WeakPolarHBondContact O-CA 3.3Å; S39-C52 VanDerWaalsContact C-SG 3.58Å; S39-C52 PolarHBondContact O-N 3.36Å; S39-C52 PolarHBondContact O-SG 3.21Å; S39-C52 VanDerWaalsContact O-SG 3.37Å
40E89.6Confident78Confident131 Ų13194 Ų9461%0.61252%0.52SS*.  trans-64.3159.9178.5-74.8167.188.600111.9E42 T43E40-E42 PolarHBondContact O-N 2.77Å; E40-T43 HydrophobicContact CB-CG2 3.82Å; E40-T43 PolarHBondContact N-OG1 2.76Å; E40-T43 VanDerWaalsContact N-OG1 3.08Å; E40-T43 WeakPolarHBondContact O-CB 3.48Å; E40-T43 PolarHBondContact O-N 3.3Å; E40-T43 VanDerWaalsContact O-N 3.11Å; E40-T43 PolarHBondContact O-OG1 3.31Å
41P86.9Confident79.6Confident61 Ų6188.4 Ų88.440%0.39649%0.486SS..THydrogen-bonded Turntrans-45.2138.3172.4-32.539.1000112.8T43 W56P41-T43 PolarHBondContact O-N 2.93Å; P41-W56 HydrophobicContact CB-CD2 4.18Å; P41-W56 HydrophobicContact CB-CE3 4.19Å; P41-W56 HydrophobicContact CB-CH2 3.67Å; P41-W56 HydrophobicContact CB-CZ2 3.62Å; P41-W56 HydrophobicContact CB-CZ3 3.94Å; P41-W56 HydrophobicContact CG-CD2 4.28Å; P41-W56 HydrophobicContact CG-CZ2 4Å
42E85.2Confident81.2Confident154 Ų15479.3 Ų79.372%0.7246%0.457SS*.THydrogen-bonded Turntrans63.40.6178.8-47.1-170.6131.400116.1E40 W56 C68E40-E42 PolarHBondContact O-N 2.77Å; E42-W56 HydrophobicContact CG-CH2 4.31Å; E42-W56 HydrophobicContact CG-CZ3 4.28Å; E42-C68 WeakPolarHBondContact CA-O 3.26Å; E42-C68 PolarHBondContact N-O 3.19Å; E42-C68 VanDerWaalsContact N-O 3.14Å
43T90.2Very high82.8Confident54 Ų5478.6 Ų78.633%0.33145%0.449SS..SBendtrans-87.1170175.172.40000112.3S39 E40 P41 C45 K67 C68S39-T43 WeakPolarHBondContact CB-OG1 3.42Å; E40-T43 HydrophobicContact CB-CG2 3.82Å; E40-T43 PolarHBondContact N-OG1 2.76Å; E40-T43 VanDerWaalsContact N-OG1 3.08Å; E40-T43 WeakPolarHBondContact O-CB 3.48Å; E40-T43 PolarHBondContact O-N 3.3Å; E40-T43 VanDerWaalsContact O-N 3.11Å; E40-T43 PolarHBondContact O-OG1 3.31Å; P41-T43 PolarHBondContact O-N 2.93Å; T43-C45 PolarHBondContact O-N 2.97Å; T43-K67 WeakPolarHBondContact O-CA 3.32Å; T43-C68 PolarHBondContact O-N 2.96Å
44V90.8Very high84.3Confident88 Ų8884.9 Ų84.953%0.53346%0.457SS..EExtended strand (participates in β ladder)trans-71.5128.5178.6177.10000110S39 T65 G66S39-V44 WeakPolarHBondContact CB-O 3.18Å; S39-V44 PolarHBondContact OG-O 3.34Å; V44-T65 HydrophobicContact CG1-CG2 4.45Å; V44-G66 WeakPolarHBondContact CA-O 3.49Å
45C91.6Very high85.8Confident0 Ų080.5 Ų80.50%044%0.435CS..EExtended strand (participates in β ladder)trans-116.9157.917757.20000111.7T43 C58 T65 G66 C68T43-C45 PolarHBondContact O-N 2.97Å; C45-C58 HydrophobicContact CB-CB 3.82Å; C45-C58 WeakPolarHBondContact CB-SG 3.47Å; C45-C58 WeakPolarHBondContact SG-CA 3.22Å; C45-C58 WeakPolarHBondContact SG-CB 3.46Å; C45-C58 CovalentContact SG-SG 2.02Å; C45-C58 PolarHBondContact SG-SG 3.37Å; C45-T65 CarbonylContact O-C 3.41Å; C45-T65 WeakPolarHBondContact O-CA 2.98Å; C45-G66 PolarHBondContact N-O 3.25Å; C45-G66 PolarHBondContact O-N 3.34Å; C45-C68 VanDerWaalsContact CB-SG 3.58Å
46T90.9Very high87.4Confident42 Ų4280.6 Ų80.626%0.25842%0.421SS..EExtended strand (participates in β ladder)trans-139.2175.317973.80000110.4F48 R49 T65T46-F48 PolarHBondContact O-N 3.29Å; T46-F48 PolarHBondContact OG1-N 2.82Å; T46-R49 PolarHBondContact N-O 2.98Å; T46-R49 VanDerWaalsContact N-O 3.16Å; T46-R49 CarbonylContact O-C 3.31Å; T46-R49 VanDerWaalsContact O-C 3.31Å; T46-R49 PolarHBondContact O-N 2.96Å; T46-R49 PolarHBondContact OG1-N 3.18Å; T46-T65 HydrophobicContact CG2-CG2 4.06Å
47V83.7Confident88.4Confident92 Ų9278.8 Ų78.856%0.55841%0.407SS*.THydrogen-bonded Turntrans-55.2-39.2172.9-177.60000111.7
48F87.6Confident88.8Confident193 Ų19371.8 Ų71.885%0.84638%0.381SS*.THydrogen-bonded Turntrans-88.1-9.4-176.1-55.5-68.8000113T46T46-F48 PolarHBondContact O-N 3.29Å; T46-F48 PolarHBondContact OG1-N 2.82Å
49R89.2Confident88.8Confident82 Ų8272.1 Ų72.131%0.30938%0.379SS..BIsolated β-bridgetrans-13680.8-177.1-159.6-170.6172.5972.3110.1S36 C38 S39 T46S36-R49 PolarHBondContact O-NH1 2.03Å; S36-R49 PolarHBondContact O-NH2 3.49Å; C38-R49 PolarHBondContact O-NE 3.02Å; C38-R49 PolarHBondContact O-NH2 2.61Å; S39-R49 WeakPolarHBondContact OG-CD 3.06Å; S39-R49 WeakPolarHBondContact OG-CG 3.32Å; S39-R49 PolarHBondContact OG-NE 2.95Å; S39-R49 PolarHBondContact OG-O 3.11Å; S39-R49 VanDerWaalsContact OG-O 3.1Å; T46-R49 PolarHBondContact N-O 2.98Å; T46-R49 VanDerWaalsContact N-O 3.16Å; T46-R49 CarbonylContact O-C 3.31Å; T46-R49 VanDerWaalsContact O-C 3.31Å; T46-R49 PolarHBondContact O-N 2.96Å; T46-R49 PolarHBondContact OG1-N 3.18Å
50P88.5Confident88.7Confident74 Ų7476.2 Ų76.248%0.48140%0.395SS..PPolyproline II helixtrans-65.8170.4-18029.7-37000111.6F37 C38 S39F37-P50 WeakPolarHBondContact O-CD 3.42Å; C38-P50 CarbonylContact C-O 3.26Å; C38-P50 WeakPolarHBondContact CA-O 2.95Å; C38-P50 WeakPolarHBondContact CB-O 3.41Å; S39-P50 PolarHBondContact N-O 3.08Å
51C92Very high88.4Confident16 Ų1678.4 Ų78.411%0.10840%0.402CS..BIsolated β-bridgetrans-74.8142.8177.5-59.70000111.8S39 W56 C68S39-C51 CarbonylContact O-C 3.57Å; S39-C51 WeakPolarHBondContact O-CA 3.3Å; C51-W56 HydrophobicContact CB-CB 3.64Å; C51-C68 WeakPolarHBondContact CA-SG 3.26Å; C51-C68 HydrophobicContact CB-CB 3.77Å; C51-C68 WeakPolarHBondContact CB-SG 3.38Å; C51-C68 WeakPolarHBondContact SG-CA 3.33Å; C51-C68 WeakPolarHBondContact SG-CB 3.44Å; C51-C68 CovalentContact SG-SG 2.03Å; C51-C68 PolarHBondContact SG-SG 3.29Å
52C90.4Very high88.2Confident33 Ų3381.8 Ų81.822%0.22343%0.428CS..SBendtrans-74.3132.7173-57.40000109.2C38 S39C38-C52 HydrophobicContact CB-CB 3.88Å; C38-C52 WeakPolarHBondContact CB-SG 3.39Å; C38-C52 VanDerWaalsContact SG-CA 3.55Å; C38-C52 WeakPolarHBondContact SG-CB 3.49Å; C38-C52 CovalentContact SG-SG 2.03Å; C38-C52 PolarHBondContact SG-SG 3.01Å; S39-C52 VanDerWaalsContact C-SG 3.58Å; S39-C52 PolarHBondContact O-N 3.36Å; S39-C52 PolarHBondContact O-SG 3.21Å; S39-C52 VanDerWaalsContact O-SG 3.37Å
53G87Confident88.3Confident55 Ų5577.3 Ų77.357%0.56741%0.413SS*.SBendtrans100.7151.5177.700000113.2D55G53-D55 VanDerWaalsContact C-N 3.31Å
54R83.3Confident88.1Confident183 Ų18378.1 Ų78.169%0.69143%0.425SS*.THydrogen-bonded Turntrans-74.3-24.6-175.4-165.6-176.7-66.1-130.62.8112.7
55D88.9Confident88.2Confident71 Ų7177.3 Ų77.338%0.3842%0.421SS..THydrogen-bonded Turntrans-99.919.7-175.2-52.1-55.4000112.9G53 Q70 C71G53-D55 VanDerWaalsContact C-N 3.31Å; D55-Q70 WeakPolarHBondContact O-CA 3.41Å; D55-C71 WeakPolarHBondContact CA-SG 3.44Å; D55-C71 PolarHBondContact O-N 2.91Å; D55-C71 PolarHBondContact O-SG 2.77Å
56W91.1Very high88.2Confident70 Ų7077.7 Ų77.727%0.26543%0.425SS..EExtended strand (participates in β ladder)trans-125.4132.1-178.3-67.288.4000111.7P41 E42 C51 C68 V69P41-W56 HydrophobicContact CB-CD2 4.18Å; P41-W56 HydrophobicContact CB-CE3 4.19Å; P41-W56 HydrophobicContact CB-CH2 3.67Å; P41-W56 HydrophobicContact CB-CZ2 3.62Å; P41-W56 HydrophobicContact CB-CZ3 3.94Å; P41-W56 HydrophobicContact CG-CD2 4.28Å; P41-W56 HydrophobicContact CG-CZ2 4Å; E42-W56 HydrophobicContact CG-CH2 4.31Å; E42-W56 HydrophobicContact CG-CZ3 4.28Å; C51-W56 HydrophobicContact CB-CB 3.64Å; W56-C68 HydrophobicContact CE3-CB 4.12Å; W56-C68 WeakPolarHBondContact CZ3-O 2.96Å; W56-V69 WeakPolarHBondContact CA-O 3.4Å
57V90.1Very high88.2Confident30 Ų3082.1 Ų82.118%0.18244%0.44CS..EExtended strand (participates in β ladder)trans-125.2149.5178.5-68.70000110.7N59 V69 C71 N82V57-N59 PolarHBondContact O-N 3.47Å; V57-V69 HydrophobicContact CG2-CG2 4.1Å; V57-V69 PolarHBondContact N-O 2.95Å; V57-V69 PolarHBondContact O-N 3.3Å; V57-C71 HydrophobicContact CB-CB 4.32Å; V57-C71 HydrophobicContact CG1-CB 3.7Å; V57-C71 HydrophobicContact CG2-CB 3.78Å; V57-N82 WeakPolarHBondContact CB-O 3.34Å; V57-N82 WeakPolarHBondContact CG1-O 3.28Å
58C90.4Very high88.6Confident38 Ų3877.8 Ų77.826%0.25741%0.414SS..EExtended strand (participates in β ladder)trans-85.2100.6180-173.10000110.4C45 R60C45-C58 HydrophobicContact CB-CB 3.82Å; C45-C58 WeakPolarHBondContact CB-SG 3.47Å; C45-C58 WeakPolarHBondContact SG-CA 3.22Å; C45-C58 WeakPolarHBondContact SG-CB 3.46Å; C45-C58 CovalentContact SG-SG 2.02Å; C45-C58 PolarHBondContact SG-SG 3.37Å; C58-R60 PolarHBondContact O-N 3Å
59N90.1Very high88.9Confident46 Ų4671 Ų7125%0.24639%0.389CS..EExtended strand (participates in β ladder)trans-82.7105.8176.6-171.9-23000110.1V57 K61 G66 K67 V69V57-N59 PolarHBondContact O-N 3.47Å; N59-K61 WeakPolarHBondContact OD1-CG 3.04Å; N59-K61 PolarHBondContact OD1-N 2.75Å; N59-G66 CarbonylContact O-C 3.58Å; N59-G66 WeakPolarHBondContact O-CA 3.09Å; N59-K67 PolarHBondContact N-O 2.9Å; N59-K67 PolarHBondContact O-N 2.99Å; N59-V69 HydrophobicContact CB-CG1 4.33Å; N59-V69 HydrophobicContact CB-CG2 3.64Å
60R85.5Confident89Confident87 Ų8773.2 Ų73.233%0.32840%0.403SS..  trans-96.7-12.9-173.5-67.817574.8-162.88.5114.5C58 S62 S63 A64C58-R60 PolarHBondContact O-N 3Å; R60-S62 PolarHBondContact O-N 2.91Å; R60-S63 WeakPolarHBondContact CB-O 3.11Å; R60-S63 VanDerWaalsContact CZ-O 3.32Å; R60-S63 PolarHBondContact NE-O 2.02Å; R60-S63 PolarHBondContact NH2-O 3.16Å; R60-S63 WeakPolarHBondContact O-CA 2.96Å; R60-S63 VanDerWaalsContact O-CB 3.26Å; R60-S63 WeakPolarHBondContact O-CB 3.33Å; R60-S63 PolarHBondContact O-N 3.33Å; R60-A64 PolarHBondContact NE-O 3.1Å; R60-A64 VanDerWaalsContact NH2-C 3.27Å; R60-A64 PolarHBondContact NH2-O 2.03Å
61K82.7Confident89.1Confident177 Ų17770 Ų7077%0.7738%0.382SS*.THydrogen-bonded Turntrans37.446.1-175.2-59.7-171.3178.8-178.10113.6N59 S63N59-K61 WeakPolarHBondContact OD1-CG 3.04Å; N59-K61 PolarHBondContact OD1-N 2.75Å; K61-S63 PolarHBondContact O-N 2.83Å
62S82.5Confident89.1Confident133 Ų13370.4 Ų70.493%0.9339%0.386SS*.THydrogen-bonded Turntrans67.520.1-175.7-55.10000117.5R60R60-S62 PolarHBondContact O-N 2.91Å
63S87.9Confident89Confident59 Ų5974.1 Ų74.141%0.41340%0.4SS..SBendtrans-104.3160.7176.1-179.50000113.1R60 K61 T65R60-S63 WeakPolarHBondContact CB-O 3.11Å; R60-S63 VanDerWaalsContact CZ-O 3.32Å; R60-S63 PolarHBondContact NE-O 2.02Å; R60-S63 PolarHBondContact NH2-O 3.16Å; R60-S63 WeakPolarHBondContact O-CA 2.96Å; R60-S63 VanDerWaalsContact O-CB 3.26Å; R60-S63 WeakPolarHBondContact O-CB 3.33Å; R60-S63 PolarHBondContact O-N 3.33Å; K61-S63 PolarHBondContact O-N 2.83Å; S63-T65 VanDerWaalsContact CB-O 3.3Å; S63-T65 WeakPolarHBondContact CB-O 3.37Å; S63-T65 PolarHBondContact O-N 3.14Å; S63-T65 PolarHBondContact OG-N 3.45Å; S63-T65 PolarHBondContact OG-O 2.74Å
64A86.9Confident89.1Confident71 Ų7173.9 Ų73.959%0.58739%0.393SS*.SBendtrans-61.5-29.4171.900000112.1R60R60-A64 PolarHBondContact NE-O 3.1Å; R60-A64 VanDerWaalsContact NH2-C 3.27Å; R60-A64 PolarHBondContact NH2-O 2.03Å
65T91.2Very high89.3Confident71 Ų7170.3 Ų70.344%0.43639%0.387SS..EExtended strand (participates in β ladder)trans-119.3150.1179.860.70000110.3V44 C45 T46 S63V44-T65 HydrophobicContact CG1-CG2 4.45Å; C45-T65 CarbonylContact O-C 3.41Å; C45-T65 WeakPolarHBondContact O-CA 2.98Å; T46-T65 HydrophobicContact CG2-CG2 4.06Å; S63-T65 VanDerWaalsContact CB-O 3.3Å; S63-T65 WeakPolarHBondContact CB-O 3.37Å; S63-T65 PolarHBondContact O-N 3.14Å; S63-T65 PolarHBondContact OG-N 3.45Å; S63-T65 PolarHBondContact OG-O 2.74Å
66G91.4Very high89.4Confident9 Ų968.2 Ų68.29%0.09338%0.378CS..EExtended strand (participates in β ladder)trans-134.5-170.317700000111.8V44 C45 N59V44-G66 WeakPolarHBondContact CA-O 3.49Å; C45-G66 PolarHBondContact N-O 3.25Å; C45-G66 PolarHBondContact O-N 3.34Å; N59-G66 CarbonylContact O-C 3.58Å; N59-G66 WeakPolarHBondContact O-CA 3.09Å
67K92.7Very high89.4Confident134 Ų13470.1 Ų70.158%0.58340%0.4SS*.EExtended strand (participates in β ladder)trans-117.8143.2167.6-70.4-171.2176.4-170.70110.3T43 N59 V69T43-K67 WeakPolarHBondContact O-CA 3.32Å; N59-K67 PolarHBondContact N-O 2.9Å; N59-K67 PolarHBondContact O-N 2.99Å; K67-V69 HydrophobicContact CB-CG1 4.49Å; K67-V69 PolarHBondContact O-N 3.38Å
68C92.1Very high89.4Confident1 Ų169.3 Ų69.31%0.00740%0.395CS..EExtended strand (participates in β ladder)trans-68.4115.8168.3-67.80000109.4E42 T43 C45 C51 W56E42-C68 WeakPolarHBondContact CA-O 3.26Å; E42-C68 PolarHBondContact N-O 3.19Å; E42-C68 VanDerWaalsContact N-O 3.14Å; T43-C68 PolarHBondContact O-N 2.96Å; C45-C68 VanDerWaalsContact CB-SG 3.58Å; C51-C68 WeakPolarHBondContact CA-SG 3.26Å; C51-C68 HydrophobicContact CB-CB 3.77Å; C51-C68 WeakPolarHBondContact CB-SG 3.38Å; C51-C68 WeakPolarHBondContact SG-CA 3.33Å; C51-C68 WeakPolarHBondContact SG-CB 3.44Å; C51-C68 CovalentContact SG-SG 2.03Å; C51-C68 PolarHBondContact SG-SG 3.29Å; W56-C68 HydrophobicContact CE3-CB 4.12Å; W56-C68 WeakPolarHBondContact CZ3-O 2.96Å
69V92.3Very high89.3Confident51 Ų5174.3 Ų74.331%0.30942%0.418SS..EExtended strand (participates in β ladder)trans-123.3155.2175.6-600000109.3W56 V57 N59 K67 C71W56-V69 WeakPolarHBondContact CA-O 3.4Å; V57-V69 HydrophobicContact CG2-CG2 4.1Å; V57-V69 PolarHBondContact N-O 2.95Å; V57-V69 PolarHBondContact O-N 3.3Å; N59-V69 HydrophobicContact CB-CG1 4.33Å; N59-V69 HydrophobicContact CB-CG2 3.64Å; K67-V69 HydrophobicContact CB-CG1 4.49Å; K67-V69 PolarHBondContact O-N 3.38Å; V69-C71 PolarHBondContact O-N 3.12Å
70Q92.3Very high89Confident129 Ų12976.9 Ų76.960%0.60343%0.428SS*.EExtended strand (participates in β ladder)trans-64.8131.3175.3-164.7173.13.900109.1D55D55-Q70 WeakPolarHBondContact O-CA 3.41Å
71C90.8Very high88.7Confident6 Ų675.4 Ų75.44%0.04143%0.434CS..PPolyproline II helixtrans-75.4160.617756.40000111.4D55 V57 V69 D83 C85D55-C71 WeakPolarHBondContact CA-SG 3.44Å; D55-C71 PolarHBondContact O-N 2.91Å; D55-C71 PolarHBondContact O-SG 2.77Å; V57-C71 HydrophobicContact CB-CB 4.32Å; V57-C71 HydrophobicContact CG1-CB 3.7Å; V57-C71 HydrophobicContact CG2-CB 3.78Å; V69-C71 PolarHBondContact O-N 3.12Å; C71-D83 CarbonylContact C-O 3.52Å; C71-D83 VanDerWaalsContact CA-O 3.28Å; C71-D83 WeakPolarHBondContact CA-O 3.39Å; C71-D83 WeakPolarHBondContact CB-O 3.36Å; C71-C85 HydrophobicContact CB-CB 3.9Å; C71-C85 WeakPolarHBondContact CB-SG 3.46Å; C71-C85 PolarHBondContact O-SG 2.84Å; C71-C85 VanDerWaalsContact O-SG 3.37Å; C71-C85 WeakPolarHBondContact SG-CA 3.37Å; C71-C85 WeakPolarHBondContact SG-CB 3.31Å; C71-C85 CovalentContact SG-SG 2Å; C71-C85 PolarHBondContact SG-SG 2.71Å
72A91.1Very high88.6Confident24 Ų2473.1 Ų73.120%0.19843%0.431CS..BIsolated β-bridgetrans-89.1132-177.700000109.4S76 D83 C84 C85A72-S76 VanDerWaalsContact C-OG 3.24Å; A72-S76 WeakPolarHBondContact CA-OG 3.06Å; A72-S76 WeakPolarHBondContact CB-OG 3.32Å; A72-D83 PolarHBondContact N-O 3.42Å; A72-C84 WeakPolarHBondContact O-CA 2.91Å; A72-C85 PolarHBondContact O-N 2.91Å
73H89.7Confident88.8Confident111 Ų11168 Ų6851%0.51439%0.393SS..  trans-73.7177-177.4-71.3-85.3000112.3N75 S76 C94H73-N75 PolarHBondContact O-N 3.08Å; H73-S76 PolarHBondContact N-OG 3.15Å; H73-S76 VanDerWaalsContact N-OG 3.17Å; H73-S76 WeakPolarHBondContact O-CB 3.31Å; H73-S76 PolarHBondContact O-N 3.06Å; H73-S76 VanDerWaalsContact O-N 3.16Å; H73-S76 PolarHBondContact O-OG 3.37Å; H73-C94 WeakPolarHBondContact O-CB 3.35Å
74A87.6Confident88.8Confident50 Ų5065.7 Ų65.741%0.41338%0.376SS..THydrogen-bonded Turntrans-56.2140.617500000111.5S76 L96A74-S76 PolarHBondContact O-N 3.46Å; A74-S76 VanDerWaalsContact O-N 3.13Å; A74-L96 HydrophobicContact CB-CD1 3.45Å; A74-L96 VanDerWaalsContact CB-CD1 3.45Å; A74-L96 HydrophobicContact CB-CG 3.97Å
75N88.6Confident88.8Confident109 Ų10963.6 Ų63.658%0.58336%0.357SS*.THydrogen-bonded Turntrans60.19.6-176.5-60.4-15.2000115.7H73 C94 K95H73-N75 PolarHBondContact O-N 3.08Å; N75-C94 WeakPolarHBondContact CA-O 3.31Å; N75-C94 PolarHBondContact N-O 3.49Å; N75-K95 PolarHBondContact OD1-NZ 3Å
76S90.1Very high88.4Confident26 Ų2667.1 Ų67.118%0.18236%0.362CS..  trans-78.8155.6171.3680000111.5A72 H73 A74 S93 C94A72-S76 VanDerWaalsContact C-OG 3.24Å; A72-S76 WeakPolarHBondContact CA-OG 3.06Å; A72-S76 WeakPolarHBondContact CB-OG 3.32Å; H73-S76 PolarHBondContact N-OG 3.15Å; H73-S76 VanDerWaalsContact N-OG 3.17Å; H73-S76 WeakPolarHBondContact O-CB 3.31Å; H73-S76 PolarHBondContact O-N 3.06Å; H73-S76 VanDerWaalsContact O-N 3.16Å; H73-S76 PolarHBondContact O-OG 3.37Å; A74-S76 PolarHBondContact O-N 3.46Å; A74-S76 VanDerWaalsContact O-N 3.13Å; S76-S93 WeakPolarHBondContact O-CA 3.39Å; S76-C94 PolarHBondContact O-N 2.87Å
77P90.9Very high88.1Confident111 Ų11168.5 Ų68.572%0.72138%0.377SS*.BIsolated β-bridgetrans-62.4141.7173.426.2-34.1000111.2G92P77-G92 VanDerWaalsContact CA-O 3.31Å; P77-G92 WeakPolarHBondContact CA-O 2.91Å
78C90.1Very high87.9Confident13 Ų1363.2 Ų63.29%0.08836%0.358CS..  trans-144.2154.7177.954.70000110.5D83 C89 G92 S93 C94C78-D83 HydrophobicContact CB-CB 4.17Å; C78-C89 HydrophobicContact CB-CB 3.76Å; C78-C89 WeakPolarHBondContact CB-SG 3.31Å; C78-C89 PolarHBondContact O-SG 3.38Å; C78-C89 WeakPolarHBondContact SG-CA 3.03Å; C78-C89 WeakPolarHBondContact SG-CB 3.48Å; C78-C89 CovalentContact SG-SG 2.02Å; C78-C89 PolarHBondContact SG-SG 2.02Å; C78-G92 PolarHBondContact N-O 3.3Å; C78-S93 VanDerWaalsContact SG-CA 3.58Å; C78-S93 PolarHBondContact SG-N 3.44Å; C78-S93 VanDerWaalsContact SG-N 3.44Å; C78-C94 VanDerWaalsContact CB-SG 3.58Å; C78-C94 PolarHBondContact SG-N 3Å; C78-C94 VanDerWaalsContact SG-N 3.38Å
79I88Confident87.7Confident143 Ų14364.6 Ų64.673%0.73337%0.368SS*.SBendtrans-109.3-41.5178.3-57.3175.9000109.4D83I79-D83 PolarHBondContact N-OD2 3.47Å; I79-D83 VanDerWaalsContact N-OD2 3.08Å
80H85.2Confident87.6Confident100 Ų10066.2 Ų66.246%0.46337%0.374SS..SBendtrans-117.5153.2-179.2-50.493.9000111N82 D83 C89H80-N82 PolarHBondContact O-N 2.94Å; H80-N82 VanDerWaalsContact O-N 3.15Å; H80-D83 PolarHBondContact N-OD2 2.03Å; H80-D83 IonicContact ND1-OD1 3.85Å; H80-D83 IonicContact ND1-OD2 3.52Å; H80-D83 WeakPolarHBondContact O-CB 2.94Å; H80-D83 PolarHBondContact O-N 2Å; H80-C89 VanDerWaalsContact O-CB 3.31Å; H80-C89 WeakPolarHBondContact O-CB 3.02Å
81A78.7Confident87.6Confident55 Ų5570 Ų7046%0.45539%0.388SS..G310 helixtrans-55.3-34.9179.400000113.3D83A81-D83 VanDerWaalsContact C-N 3.33Å; A81-D83 PolarHBondContact O-N 2.99Å
82N80.4Confident87.6Confident130 Ų13071.5 Ų71.570%0.69541%0.405SS*.G310 helixtrans-85.50.2-177.4-63.4-9.9000114.1V57 H80 C84V57-N82 WeakPolarHBondContact CB-O 3.34Å; V57-N82 WeakPolarHBondContact CG1-O 3.28Å; H80-N82 PolarHBondContact O-N 2.94Å; H80-N82 VanDerWaalsContact O-N 3.15Å; N82-C84 PolarHBondContact O-N 2.78Å
83D87Confident87.6Confident26 Ų2672.4 Ų72.414%0.13941%0.409CS..G310 helixtrans-71.8-22.5176.1-65.8-20.9000110.9C71 A72 C78 I79 H80 A81C71-D83 CarbonylContact C-O 3.52Å; C71-D83 VanDerWaalsContact CA-O 3.28Å; C71-D83 WeakPolarHBondContact CA-O 3.39Å; C71-D83 WeakPolarHBondContact CB-O 3.36Å; A72-D83 PolarHBondContact N-O 3.42Å; C78-D83 HydrophobicContact CB-CB 4.17Å; I79-D83 PolarHBondContact N-OD2 3.47Å; I79-D83 VanDerWaalsContact N-OD2 3.08Å; H80-D83 PolarHBondContact N-OD2 2.03Å; H80-D83 IonicContact ND1-OD1 3.85Å; H80-D83 IonicContact ND1-OD2 3.52Å; H80-D83 WeakPolarHBondContact O-CB 2.94Å; H80-D83 PolarHBondContact O-N 2Å; A81-D83 VanDerWaalsContact C-N 3.33Å; A81-D83 PolarHBondContact O-N 2.99Å
84C88.9Confident87.6Confident9 Ų967.1 Ų67.16%0.06139%0.385CS..BIsolated β-bridgetrans-83.5138.9-175.2-54.30000112.4A72 N82 R86 C94A72-C84 WeakPolarHBondContact O-CA 2.91Å; N82-C84 PolarHBondContact O-N 2.78Å; C84-R86 VanDerWaalsContact C-N 3.3Å; C84-R86 PolarHBondContact O-N 3.02Å; C84-C94 WeakPolarHBondContact CA-SG 2.99Å; C84-C94 HydrophobicContact CB-CB 3.73Å; C84-C94 WeakPolarHBondContact CB-SG 3.28Å; C84-C94 WeakPolarHBondContact SG-CA 3.22Å; C84-C94 WeakPolarHBondContact SG-CB 3.15Å; C84-C94 CovalentContact SG-SG 2.03Å; C84-C94 PolarHBondContact SG-SG 2.87Å
85C86.3Confident87.6Confident28 Ų2869.1 Ų69.119%0.18938%0.384CS..SBendtrans-64.3-37.6177.3-56.30000112.6C71 A72C71-C85 HydrophobicContact CB-CB 3.9Å; C71-C85 WeakPolarHBondContact CB-SG 3.46Å; C71-C85 PolarHBondContact O-SG 2.84Å; C71-C85 VanDerWaalsContact O-SG 3.37Å; C71-C85 WeakPolarHBondContact SG-CA 3.37Å; C71-C85 WeakPolarHBondContact SG-CB 3.31Å; C71-C85 CovalentContact SG-SG 2Å; C71-C85 PolarHBondContact SG-SG 2.71Å; A72-C85 PolarHBondContact O-N 2.91Å
86R83.2Confident87.4Confident144 Ų14468.3 Ų68.354%0.54338%0.379SS..SBendtrans-142.5132.3179.1-62.6-173.2-172.7-178.33.4109.2C84 L96C84-R86 VanDerWaalsContact C-N 3.3Å; C84-R86 PolarHBondContact O-N 3.02Å; R86-L96 HydrophobicContact CB-CD2 3.66Å
87G84.8Confident86.4Confident38 Ų3872.6 Ų72.639%0.39240%0.398SS..SBendtrans88.1-145.8178.400000113.2K95G87-K95 CarbonylContact C-O 3.59Å; G87-K95 VanDerWaalsContact CA-O 3.28Å; G87-K95 WeakPolarHBondContact CA-O 3.43Å
88A87.4Confident85.1Confident24 Ų2470.8 Ų70.820%0.19839%0.388CS..EExtended strand (participates in β ladder)trans-134.8154.5-171.800000112I90 K95A88-I90 HydrophobicContact CB-CG1 4.36Å; A88-I90 PolarHBondContact O-N 3.16Å; A88-K95 PolarHBondContact N-O 3.17Å; A88-K95 PolarHBondContact O-N 3.28Å
89C89Confident83.3Confident30 Ų3078 Ų7820%0.20342%0.418CS..EExtended strand (participates in β ladder)trans-76.3107170.8-169.80000110.4C78 H80C78-C89 HydrophobicContact CB-CB 3.76Å; C78-C89 WeakPolarHBondContact CB-SG 3.31Å; C78-C89 PolarHBondContact O-SG 3.38Å; C78-C89 WeakPolarHBondContact SG-CA 3.03Å; C78-C89 WeakPolarHBondContact SG-CB 3.48Å; C78-C89 CovalentContact SG-SG 2.02Å; C78-C89 PolarHBondContact SG-SG 2.02Å; H80-C89 VanDerWaalsContact O-CB 3.31Å; H80-C89 WeakPolarHBondContact O-CB 3.02Å
90I90.3Very high81.4Confident84 Ų8479.1 Ų79.143%0.43142%0.418SS..EExtended strand (participates in β ladder)trans-117.7121.8-179.3-56.9-178.2000108.5A88 G92 S93 K95A88-I90 HydrophobicContact CB-CG1 4.36Å; A88-I90 PolarHBondContact O-N 3.16Å; I90-G92 PolarHBondContact O-N 3.13Å; I90-S93 PolarHBondContact N-O 3.24Å; I90-S93 PolarHBondContact O-N 3.41Å; I90-K95 HydrophobicContact CB-CB 4.39Å; I90-K95 HydrophobicContact CB-CG 4.01Å; I90-K95 HydrophobicContact CD1-CB 3.9Å; I90-K95 HydrophobicContact CD1-CG 4.28Å; I90-K95 HydrophobicContact CG1-CB 4.24Å; I90-K95 HydrophobicContact CG1-CG 4.41Å
91K91Very high79.8Confident210 Ų21080.7 Ų80.791%0.91343%0.43SS*.THydrogen-bonded Turntrans52.636.5-178.6-61.2177.1178.5177.10112.9S93K91-S93 VanDerWaalsContact C-N 3.31Å; K91-S93 PolarHBondContact O-N 3.19Å
92G90.6Very high78.2Confident37 Ų3786.3 Ų86.338%0.38145%0.446SS..THydrogen-bonded Turntrans789.5179.900000115P77 C78 I90P77-G92 VanDerWaalsContact CA-O 3.31Å; P77-G92 WeakPolarHBondContact CA-O 2.91Å; C78-G92 PolarHBondContact N-O 3.3Å; I90-G92 PolarHBondContact O-N 3.13Å
93S91.1Very high76.3Confident43 Ų4393 Ų9330%0.30147%0.473SS..EExtended strand (participates in β ladder)trans-128.3139.8174.9-60.90000111.7S76 C78 I90 K91 K95S76-S93 WeakPolarHBondContact O-CA 3.39Å; C78-S93 VanDerWaalsContact SG-CA 3.58Å; C78-S93 PolarHBondContact SG-N 3.44Å; C78-S93 VanDerWaalsContact SG-N 3.44Å; I90-S93 PolarHBondContact N-O 3.24Å; I90-S93 PolarHBondContact O-N 3.41Å; K91-S93 VanDerWaalsContact C-N 3.31Å; K91-S93 PolarHBondContact O-N 3.19Å; S93-K95 PolarHBondContact O-N 3.33Å
94C89.8Confident75.7Confident0 Ų096.3 Ų96.30%049%0.49CS..EExtended strand (participates in β ladder)trans-67.1118.9175.4-71.90000110.5H73 N75 S76 C78 C84H73-C94 WeakPolarHBondContact O-CB 3.35Å; N75-C94 WeakPolarHBondContact CA-O 3.31Å; N75-C94 PolarHBondContact N-O 3.49Å; S76-C94 PolarHBondContact O-N 2.87Å; C78-C94 VanDerWaalsContact CB-SG 3.58Å; C78-C94 PolarHBondContact SG-N 3Å; C78-C94 VanDerWaalsContact SG-N 3.38Å; C84-C94 WeakPolarHBondContact CA-SG 2.99Å; C84-C94 HydrophobicContact CB-CB 3.73Å; C84-C94 WeakPolarHBondContact CB-SG 3.28Å; C84-C94 WeakPolarHBondContact SG-CA 3.22Å; C84-C94 WeakPolarHBondContact SG-CB 3.15Å; C84-C94 CovalentContact SG-SG 2.03Å; C84-C94 PolarHBondContact SG-SG 2.87Å
95K89.4Confident75Confident91 Ų91100.9 Ų100.940%0.39651%0.513SS..EExtended strand (participates in β ladder)trans-112125.2174.5-68.4-62.1-177.5-173.40108.8N75 G87 A88 I90 S93 M97N75-K95 PolarHBondContact OD1-NZ 3Å; G87-K95 CarbonylContact C-O 3.59Å; G87-K95 VanDerWaalsContact CA-O 3.28Å; G87-K95 WeakPolarHBondContact CA-O 3.43Å; A88-K95 PolarHBondContact N-O 3.17Å; A88-K95 PolarHBondContact O-N 3.28Å; I90-K95 HydrophobicContact CB-CB 4.39Å; I90-K95 HydrophobicContact CB-CG 4.01Å; I90-K95 HydrophobicContact CD1-CB 3.9Å; I90-K95 HydrophobicContact CD1-CG 4.28Å; I90-K95 HydrophobicContact CG1-CB 4.24Å; I90-K95 HydrophobicContact CG1-CG 4.41Å; S93-K95 PolarHBondContact O-N 3.33Å; K95-M97 PolarHBondContact O-N 3.09Å
96L82.6Confident74.4Confident92 Ų92104.9 Ų104.948%0.48253%0.531SS..  trans-58.2128170.7-83.5147.4000108A74 R86 S98A74-L96 HydrophobicContact CB-CD1 3.45Å; A74-L96 VanDerWaalsContact CB-CD1 3.45Å; A74-L96 HydrophobicContact CB-CG 3.97Å; R86-L96 HydrophobicContact CB-CD2 3.66Å; L96-S98 PolarHBondContact O-N 2.74Å; L96-S98 VanDerWaalsContact O-N 3.09Å
97M70.3Confident73.9Confident117 Ų117102.6 Ų102.658%0.57653%0.53SS*.  trans-82.571.2164.3-153.689.89400106K95 F99K95-M97 PolarHBondContact O-N 3.09Å; M97-F99 VanDerWaalsContact C-N 3.32Å; M97-F99 HydrophobicContact CG-CD2 3.68Å; M97-F99 HydrophobicContact CG-CE2 3.4Å; M97-F99 HydrophobicContact CG-CZ 4.33Å; M97-F99 PolarHBondContact O-N 2.97Å; M97-F99 HydrophobicContact SD-CE2 4.34Å
98S62.4Low73.2Confident72 Ų72106.7 Ų106.750%0.50354%0.539SS..  trans-68.998.8168.838.90000107L96 D101L96-S98 PolarHBondContact O-N 2.74Å; L96-S98 VanDerWaalsContact O-N 3.09Å; S98-D101 WeakPolarHBondContact CB-OD2 3.39Å; S98-D101 PolarHBondContact OG-OD2 3.45Å
99F52.8Low72.3Confident164 Ų164112.2 Ų112.272%0.71956%0.561SS**SBendtrans-83.18.4159-82.9-73.5000111.5M97M97-F99 VanDerWaalsContact C-N 3.32Å; M97-F99 HydrophobicContact CG-CD2 3.68Å; M97-F99 HydrophobicContact CG-CE2 3.4Å; M97-F99 HydrophobicContact CG-CZ 4.33Å; M97-F99 PolarHBondContact O-N 2.97Å; M97-F99 HydrophobicContact SD-CE2 4.34Å
100F49.1Very low71.1Confident168 Ų168118.1 Ų118.174%0.73759%0.587SS**  trans-15072.8-176-62-82.7000110.3
101D51.4Low69.6Low132 Ų132120.7 Ų120.771%0.70660%0.599SS**  trans-108.387.8135.2-67.3-80.7000101S98 E103S98-D101 WeakPolarHBondContact CB-OD2 3.39Å; S98-D101 PolarHBondContact OG-OD2 3.45Å; D101-E103 PolarHBondContact O-N 3.33Å
102E44.5Very low67.8Low173 Ų173113.3 Ų113.381%0.80857%0.573SS**  31.558.978.8-86.2-173.998.400112.4
103E39.6Very low65.7Low270 Ų270120.2 Ų120.2100%1.26259%0.59SS**  trans-1550143.2-116.5168.284.300111.5D101D101-E103 PolarHBondContact O-N 3.33Å

Retrieved 103 of 103 residues in 28.5 ms (Link to these results)