G4VPU8_SCHMA Loading...

Putative cytoplasmic dynein intermediate chain 2, (Dhic-2)

AlphaFold DB , UniProt , Accession G4VPU8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 659 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
1M51.8Low77.5Confident211 Ų211117.6 Ų117.6100%1.03959%0.585SS**  0147.90-69.9170.4179.200107.7D5M1-D5 HydrophobicContact CB-CB 4.19Å
2T59.7Low78.5Confident78 Ų78120.1 Ų120.148%0.47960%0.596SS.*  trans-74.5160.7172.968.50000110.5F4 D5 R6T2-F4 PolarHBondContact O-N 3.25Å; T2-F4 PolarHBondContact OG1-N 3.36Å; T2-D5 WeakPolarHBondContact CB-OD2 3.39Å; T2-D5 PolarHBondContact N-OD2 3.37Å; T2-D5 PolarHBondContact O-N 3.25Å; T2-D5 VanDerWaalsContact O-N 3.16Å; T2-D5 PolarHBondContact OG1-N 3.31Å; T2-D5 VanDerWaalsContact OG1-N 3.16Å; T2-D5 PolarHBondContact OG1-OD2 3.29Å; T2-R6 PolarHBondContact O-N 3.26Å
3T71.9Confident79.5Confident131 Ų131119.5 Ų119.580%0.80459%0.588SS**Hα-helixtrans-60.3-28.5171.548.60000112K7T3-K7 WeakPolarHBondContact O-CB 3.39Å; T3-K7 PolarHBondContact O-N 2.98Å; T3-K7 VanDerWaalsContact O-N 3.09Å
4F78Confident80.4Confident160 Ų160122.3 Ų122.370%0.70260%0.595SS**Hα-helixtrans-66.3-42.1174.6-158.1-91.2000112T2 K7 A8T2-F4 PolarHBondContact O-N 3.25Å; T2-F4 PolarHBondContact OG1-N 3.36Å; F4-K7 PolarHBondContact O-N 3.4Å; F4-A8 PolarHBondContact O-N 3.01Å
5D82.4Confident81.1Confident79 Ų79117.7 Ų117.742%0.42259%0.585SS.*Hα-helixtrans-62.2-48175.9-56.4-51.5000111.4M1 T2 K7 A8 E9M1-D5 HydrophobicContact CB-CB 4.19Å; T2-D5 WeakPolarHBondContact CB-OD2 3.39Å; T2-D5 PolarHBondContact N-OD2 3.37Å; T2-D5 PolarHBondContact O-N 3.25Å; T2-D5 VanDerWaalsContact O-N 3.16Å; T2-D5 PolarHBondContact OG1-N 3.31Å; T2-D5 VanDerWaalsContact OG1-N 3.16Å; T2-D5 PolarHBondContact OG1-OD2 3.29Å; D5-K7 VanDerWaalsContact C-N 3.27Å; D5-K7 PolarHBondContact O-N 3.17Å; D5-A8 PolarHBondContact O-N 3.47Å; D5-E9 PolarHBondContact O-N 3.48Å
6R79Confident81.6Confident141 Ų141119.7 Ų119.753%0.53259%0.589SS.*Hα-helixtrans-62.8-34.6179.5-169.3173.2172.5-170.3-8.2111.3T2 L10 E569T2-R6 PolarHBondContact O-N 3.26Å; R6-L10 WeakPolarHBondContact O-CB 3.49Å; R6-L10 WeakPolarHBondContact O-CG 3.46Å; R6-L10 PolarHBondContact O-N 3.24Å; R6-L10 VanDerWaalsContact O-N 3.16Å; R6-E569 IonicContact CZ-OE1 3.54Å; R6-E569 IonicContact NH1-OE1 3.69Å; R6-E569 VanDerWaalsContact NH2-CD 3.3Å; R6-E569 IonicContact NH2-OE1 3.01Å; R6-E569 PolarHBondContact NH2-OE1 3.07Å; R6-E569 IonicContact NH2-OE2 3.73Å; R6-E569 PolarHBondContact NH2-OE2 3.41Å
7K87.7Confident81.8Confident143 Ų143118.4 Ų118.462%0.62259%0.585SS**Hα-helixtrans-66.9-47.6172.7-175.3175.7178.2178.10112.2T3 F4 D5 E9 L10 E11T3-K7 WeakPolarHBondContact O-CB 3.39Å; T3-K7 PolarHBondContact O-N 2.98Å; T3-K7 VanDerWaalsContact O-N 3.09Å; F4-K7 PolarHBondContact O-N 3.4Å; D5-K7 VanDerWaalsContact C-N 3.27Å; D5-K7 PolarHBondContact O-N 3.17Å; K7-E9 VanDerWaalsContact C-N 3.34Å; K7-E9 PolarHBondContact O-N 3.46Å; K7-L10 PolarHBondContact O-N 2.87Å; K7-E11 PolarHBondContact O-N 2.96Å
8A88.1Confident82.3Confident40 Ų40115 Ų11533%0.33158%0.578SS.*Hα-helixtrans-62.9-38.9179.100000112.2F4 D5 E11 M12F4-A8 PolarHBondContact O-N 3.01Å; D5-A8 PolarHBondContact O-N 3.47Å; A8-E11 PolarHBondContact O-N 3.44Å; A8-M12 PolarHBondContact O-N 2.77Å
9E84.3Confident82.7Confident94 Ų94114.1 Ų114.144%0.43957%0.574SS.*Hα-helixtrans-66.1-41.3175.9-158.3-159.4166.200112D5 K7 E11 M12 K13D5-E9 PolarHBondContact O-N 3.48Å; K7-E9 VanDerWaalsContact C-N 3.34Å; K7-E9 PolarHBondContact O-N 3.46Å; E9-E11 VanDerWaalsContact C-N 3.33Å; E9-E11 PolarHBondContact O-N 3.5Å; E9-M12 PolarHBondContact O-N 2.92Å; E9-K13 WeakPolarHBondContact O-CB 3.41Å; E9-K13 WeakPolarHBondContact O-CG 3.46Å; E9-K13 PolarHBondContact O-N 3.49Å; E9-K13 WeakPolarHBondContact OE1-CE 3.32Å; E9-K13 IonicContact OE1-NZ 3.69Å; E9-K13 PolarHBondContact OE1-NZ 3.45Å; E9-K13 IonicContact OE2-NZ 2.63Å
10L81.9Confident82.9Confident88 Ų88114 Ų11446%0.46158%0.575SS.*Hα-helixtrans-62.9-38.1173.7-81168.2000112.3R6 K7 K13 K14R6-L10 WeakPolarHBondContact O-CB 3.49Å; R6-L10 WeakPolarHBondContact O-CG 3.46Å; R6-L10 PolarHBondContact O-N 3.24Å; R6-L10 VanDerWaalsContact O-N 3.16Å; K7-L10 PolarHBondContact O-N 2.87Å; L10-K13 PolarHBondContact O-N 3.4Å; L10-K14 WeakPolarHBondContact O-CG 3.4Å; L10-K14 PolarHBondContact O-N 2.95Å
11E88.2Confident83Confident129 Ų129117 Ų11760%0.60358%0.579SS**Hα-helixtrans-68.4-42.2177.7-166.8156.9-156.200111.7K7 A8 E9 K13 K14 A15K7-E11 PolarHBondContact O-N 2.96Å; A8-E11 PolarHBondContact O-N 3.44Å; E9-E11 VanDerWaalsContact C-N 3.33Å; E9-E11 PolarHBondContact O-N 3.5Å; E11-K13 PolarHBondContact O-N 3.23Å; E11-K14 PolarHBondContact O-N 3.19Å; E11-A15 WeakPolarHBondContact O-CB 3.39Å; E11-A15 PolarHBondContact O-N 3.04Å
12M89Confident84.9Confident147 Ų147111.5 Ų111.572%0.72455%0.551SS**Hα-helixtrans-60.9-41.7170-71.7-162.6-172.200112.8A8 E9 A15 K16A8-M12 PolarHBondContact O-N 2.77Å; E9-M12 PolarHBondContact O-N 2.92Å; M12-A15 PolarHBondContact O-N 3.24Å; M12-K16 WeakPolarHBondContact O-CB 3.33Å; M12-K16 PolarHBondContact O-N 3.28Å
13K91.3Very high86.2Confident112 Ų112111.3 Ų111.349%0.48755%0.547SS..Hα-helixtrans-63-44.1176.3-75.6171.3-176.4167.20111.4E9 L10 E11 K16 L17E9-K13 WeakPolarHBondContact O-CB 3.41Å; E9-K13 WeakPolarHBondContact O-CG 3.46Å; E9-K13 PolarHBondContact O-N 3.49Å; E9-K13 WeakPolarHBondContact OE1-CE 3.32Å; E9-K13 IonicContact OE1-NZ 3.69Å; E9-K13 PolarHBondContact OE1-NZ 3.45Å; E9-K13 IonicContact OE2-NZ 2.63Å; L10-K13 PolarHBondContact O-N 3.4Å; E11-K13 PolarHBondContact O-N 3.23Å; K13-K16 PolarHBondContact O-N 2.61Å; K13-L17 WeakPolarHBondContact O-CB 3.47Å; K13-L17 PolarHBondContact O-N 3.35Å
14K92.2Very high86.9Confident159 Ų159111.7 Ų111.769%0.69154%0.538SS*.Hα-helixtrans-60.3-47.6174.7-76.9179.5178.4-1780111.9L10 E11 K16 L17 A18L10-K14 WeakPolarHBondContact O-CG 3.4Å; L10-K14 PolarHBondContact O-N 2.95Å; E11-K14 PolarHBondContact O-N 3.19Å; K14-K16 PolarHBondContact O-N 2.8Å; K14-L17 PolarHBondContact O-N 3.04Å; K14-A18 PolarHBondContact O-N 2.95Å
15A90.6Very high87.4Confident53 Ų53109 Ų10944%0.43853%0.53SS..Hα-helixtrans-60.2-45.2177.700000112.4E11 M12 L17 A18 I19E11-A15 WeakPolarHBondContact O-CB 3.39Å; E11-A15 PolarHBondContact O-N 3.04Å; M12-A15 PolarHBondContact O-N 3.24Å; A15-L17 VanDerWaalsContact C-N 3.31Å; A15-L17 PolarHBondContact O-N 3.48Å; A15-A18 PolarHBondContact O-N 2.93Å; A15-I19 WeakPolarHBondContact O-CG1 3.42Å; A15-I19 PolarHBondContact O-N 2.93Å; A15-I19 VanDerWaalsContact O-N 3.11Å
16K89.6Confident87.5Confident150 Ų150110.9 Ų110.965%0.65253%0.534SS*.Hα-helixtrans-62.2-37.2177.5-169.3174.4-177178.50112.5M12 K13 K14 L20M12-K16 WeakPolarHBondContact O-CB 3.33Å; M12-K16 PolarHBondContact O-N 3.28Å; K13-K16 PolarHBondContact O-N 2.61Å; K14-K16 PolarHBondContact O-N 2.8Å; K16-L20 WeakPolarHBondContact O-CG 3.48Å; K16-L20 PolarHBondContact O-N 3Å; K16-L20 VanDerWaalsContact O-N 3.17Å
17L85.2Confident87.6Confident98 Ų98112.9 Ų112.951%0.51354%0.542SS..Hα-helixtrans-74.8-34.8179.4-152.2154.4000112K13 K14 A15 L20 R21K13-L17 WeakPolarHBondContact O-CB 3.47Å; K13-L17 PolarHBondContact O-N 3.35Å; K14-L17 PolarHBondContact O-N 3.04Å; A15-L17 VanDerWaalsContact C-N 3.31Å; A15-L17 PolarHBondContact O-N 3.48Å; L17-L20 PolarHBondContact O-N 3.21Å; L17-R21 HydrophobicContact CD2-CG 4.32Å; L17-R21 PolarHBondContact O-N 3.25Å
18A90Very high87.2Confident57 Ų57109.3 Ų109.347%0.47153%0.529SS..Hα-helixtrans-60.9-47170.900000111.9K14 A15 L20 R21 E22K14-A18 PolarHBondContact O-N 2.95Å; A15-A18 PolarHBondContact O-N 2.93Å; A18-L20 VanDerWaalsContact C-N 3.28Å; A18-L20 PolarHBondContact O-N 3.3Å; A18-R21 PolarHBondContact O-N 3.02Å; A18-R21 VanDerWaalsContact O-N 3.13Å; A18-E22 PolarHBondContact O-N 3.02Å
19I89.7Confident86.9Confident97 Ų97113.7 Ų113.750%0.49754%0.541SS..Hα-helixtrans-60.1-37.5176.1-66.9165.1000111.3A15 N23A15-I19 WeakPolarHBondContact O-CG1 3.42Å; A15-I19 PolarHBondContact O-N 2.93Å; A15-I19 VanDerWaalsContact O-N 3.11Å; I19-N23 WeakPolarHBondContact CG2-ND2 3.31Å; I19-N23 WeakPolarHBondContact O-CB 3.24Å; I19-N23 PolarHBondContact O-N 3.42Å; I19-N23 PolarHBondContact O-ND2 3.24Å
20L86.8Confident86.5Confident112 Ų112114 Ų11459%0.58655%0.549SS*.Hα-helixtrans-67-40175-75167.8000112.6K16 L17 A18 K24K16-L20 WeakPolarHBondContact O-CG 3.48Å; K16-L20 PolarHBondContact O-N 3Å; K16-L20 VanDerWaalsContact O-N 3.17Å; L17-L20 PolarHBondContact O-N 3.21Å; A18-L20 VanDerWaalsContact C-N 3.28Å; A18-L20 PolarHBondContact O-N 3.3Å; L20-K24 PolarHBondContact O-N 3.36Å
21R86.1Confident85.9Confident177 Ų177117.1 Ų117.167%0.66856%0.559SS**Hα-helixtrans-63.7-45.6174.4-75-178.6173.7-171.8-2.5111.8L17 A18 N23 K24 I25L17-R21 HydrophobicContact CD2-CG 4.32Å; L17-R21 PolarHBondContact O-N 3.25Å; A18-R21 PolarHBondContact O-N 3.02Å; A18-R21 VanDerWaalsContact O-N 3.13Å; R21-N23 PolarHBondContact O-N 2.94Å; R21-K24 PolarHBondContact O-N 3.07Å; R21-K24 VanDerWaalsContact O-N 3.16Å; R21-I25 WeakPolarHBondContact O-CG1 3.3Å; R21-I25 PolarHBondContact O-N 3.37Å
22E90.8Very high85Confident97 Ų97115.8 Ų115.845%0.45356%0.559SS.*Hα-helixtrans-62.2-42.4178.3-161.9-161.2145.800112A18 K24 I25 K26A18-E22 PolarHBondContact O-N 3.02Å; E22-K24 VanDerWaalsContact C-N 3.3Å; E22-K24 PolarHBondContact O-N 3.48Å; E22-I25 PolarHBondContact O-N 2.74Å; E22-K26 PolarHBondContact O-N 3.04Å; E22-K26 VanDerWaalsContact OE1-CE 3.24Å; E22-K26 WeakPolarHBondContact OE1-CE 3.48Å; E22-K26 IonicContact OE1-NZ 2.61Å; E22-K26 PolarHBondContact OE1-NZ 2.89Å
23N86.6Confident83.6Confident74 Ų74115.8 Ų115.840%0.39656%0.558SS.*Hα-helixtrans-66.7-28.1175.6-80.7-64.7000113.4I19 R21 R27I19-N23 WeakPolarHBondContact CG2-ND2 3.31Å; I19-N23 WeakPolarHBondContact O-CB 3.24Å; I19-N23 PolarHBondContact O-N 3.42Å; I19-N23 PolarHBondContact O-ND2 3.24Å; R21-N23 PolarHBondContact O-N 2.94Å; N23-R27 PolarHBondContact O-N 3.48Å
24K87.4Confident81.8Confident138 Ų138113.7 Ų113.760%0.657%0.567SS**Hα-helixtrans-68.7-51.6170.6-171.2-177175.5-172.10110.5L20 R21 E22 K26 R27 D28L20-K24 PolarHBondContact O-N 3.36Å; R21-K24 PolarHBondContact O-N 3.07Å; R21-K24 VanDerWaalsContact O-N 3.16Å; E22-K24 VanDerWaalsContact C-N 3.3Å; E22-K24 PolarHBondContact O-N 3.48Å; K24-K26 VanDerWaalsContact C-N 3.26Å; K24-K26 PolarHBondContact O-N 3.15Å; K24-R27 WeakPolarHBondContact O-CB 3.48Å; K24-R27 PolarHBondContact O-N 3.05Å; K24-D28 WeakPolarHBondContact CE-OD2 3.3Å; K24-D28 WeakPolarHBondContact CG-OD2 3.47Å; K24-D28 PolarHBondContact O-N 3.32Å
25I87.7Confident79.9Confident104 Ų104111.3 Ų111.353%0.53357%0.566SS.*Hα-helixtrans-56.2-40.8178.6-65.2164.3000111.3R21 E22 D28 K29R21-I25 WeakPolarHBondContact O-CG1 3.3Å; R21-I25 PolarHBondContact O-N 3.37Å; E22-I25 PolarHBondContact O-N 2.74Å; I25-D28 PolarHBondContact O-N 3.04Å; I25-K29 PolarHBondContact O-N 3.41Å
26K84.9Confident77.4Confident118 Ų118116 Ų11651%0.51358%0.584SS.*Hα-helixtrans-64-40.2174.8-78.8172.2166.8170.40113.2E22 K24 V30E22-K26 PolarHBondContact O-N 3.04Å; E22-K26 VanDerWaalsContact OE1-CE 3.24Å; E22-K26 WeakPolarHBondContact OE1-CE 3.48Å; E22-K26 IonicContact OE1-NZ 2.61Å; E22-K26 PolarHBondContact OE1-NZ 2.89Å; K24-K26 VanDerWaalsContact C-N 3.26Å; K24-K26 PolarHBondContact O-N 3.15Å; K26-V30 WeakPolarHBondContact O-CG2 3.39Å; K26-V30 PolarHBondContact O-N 3.06Å
27R81.2Confident74.8Confident184 Ų184112.6 Ų112.669%0.69459%0.592SS**Hα-helixtrans-66-42174.1-83.5-171.1170107.4-3.7112.6N23 K24 V30 K31N23-R27 PolarHBondContact O-N 3.48Å; K24-R27 WeakPolarHBondContact O-CB 3.48Å; K24-R27 PolarHBondContact O-N 3.05Å; R27-V30 PolarHBondContact O-N 3.46Å; R27-K31 PolarHBondContact O-N 3.03Å
28D79.2Confident72.4Confident67 Ų67111.7 Ų111.736%0.35861%0.606SS.*Hα-helixtrans-70.8-35.1-176.5-65.2-25.8000111.1K24 I25 K31 V32K24-D28 WeakPolarHBondContact CE-OD2 3.3Å; K24-D28 WeakPolarHBondContact CG-OD2 3.47Å; K24-D28 PolarHBondContact O-N 3.32Å; I25-D28 PolarHBondContact O-N 3.04Å; D28-K31 PolarHBondContact O-N 3.31Å; D28-V32 PolarHBondContact O-N 3.11Å
29K81.4Confident69.8Low132 Ų132115.1 Ų115.157%0.57462%0.621SS**Hα-helixtrans-60.2-46.7169-77.7-165.3171.8-163.10113.5I25 K31 V32 E33I25-K29 PolarHBondContact O-N 3.41Å; K29-K31 PolarHBondContact O-N 3.17Å; K29-V32 PolarHBondContact O-N 3.16Å; K29-E33 PolarHBondContact O-N 3.13Å
30V76.5Confident67.1Low102 Ų102118.9 Ų118.962%0.61864%0.637SS**Hα-helixtrans-61.7-30.2178.7171.50000112K26 R27 G34K26-V30 WeakPolarHBondContact O-CG2 3.39Å; K26-V30 PolarHBondContact O-N 3.06Å; R27-V30 PolarHBondContact O-N 3.46Å; V30-G34 PolarHBondContact O-N 2.95Å
31K68.9Low64.6Low153 Ų153120.8 Ų120.867%0.66565%0.648SS**Hα-helixtrans-68.7-38171.9-75.9-177.6169.8-174.40113.3R27 D28 K29R27-K31 PolarHBondContact O-N 3.03Å; D28-K31 PolarHBondContact O-N 3.31Å; K29-K31 PolarHBondContact O-N 3.17Å
32V68.9Low62.1Low101 Ų101119.6 Ų119.661%0.61265%0.654SS**Hα-helixtrans-75.2-33.7-179.2174.10000112D28 K29 G34 T35D28-V32 PolarHBondContact O-N 3.11Å; K29-V32 PolarHBondContact O-N 3.16Å; V32-G34 VanDerWaalsContact C-N 3.33Å; V32-T35 PolarHBondContact O-OG1 3.47Å
33E60.5Low59.5Low147 Ų147122.7 Ų122.769%0.68767%0.673SS**Hα-helixtrans-74.8-23176.8-70.4171.8-172.100112.8K29 T35K29-E33 PolarHBondContact O-N 3.13Å; E33-T35 PolarHBondContact O-N 3.34Å
34G53.6Low56.9Low67 Ų67126.9 Ų126.969%0.69170%0.696SS**THydrogen-bonded Turntrans-76.7-8.2-174.900000117V30 V32V30-G34 PolarHBondContact O-N 2.95Å; V32-G34 VanDerWaalsContact C-N 3.33Å
35T51.4Low54.4Low110 Ų110127.1 Ų127.168%0.67570%0.703SS**THydrogen-bonded Turntrans-104.8-7.1-171.646.10000115.3V32 E33 G37V32-T35 PolarHBondContact O-OG1 3.47Å; E33-T35 PolarHBondContact O-N 3.34Å; T35-G37 PolarHBondContact O-N 2.97Å
36N39.5Very low51.8Low150 Ų150134.2 Ų134.280%0.80273%0.725SS**  trans-94.664.3-173.1-77.2-32.1000113.8
37G35.5Very low49.3Very low79 Ų79131.7 Ų131.781%0.81473%0.732SS**  trans-170.1106.3172.100000114.6T35T35-G37 PolarHBondContact O-N 2.97Å
38G33.9Very low47.5Very low79 Ų79126.2 Ų126.281%0.81472%0.722SS**  trans161.296.2177.500000112.4
39T36.3Very low46.1Very low130 Ų130129.2 Ų129.280%0.79874%0.743SS**  trans-65.3140.4-171.9-42.20000114
40Q33Very low44.7Very low175 Ų175129.4 Ų129.482%0.81875%0.746SS**  trans1.6128.5158.1-57169.5-42.400118.7
41D34Very low43.8Very low153 Ų153126 Ų12682%0.81873%0.732SS**  -158160.4125.3-121.8-27.8000112.2
42N32.2Very low43.6Very low151 Ų151124.6 Ų124.681%0.80773%0.731SS**  trans62.5100.9176.6-61.3-56.2000118.9
43L36.3Very low43.8Very low162 Ų162128.1 Ų128.185%0.84873%0.733SS**  trans-79129.9153-74.576.7000109.6
44N32.5Very low44.5Very low163 Ų163126 Ų12687%0.87273%0.725SS**  trans162.967.8140.4-85.9-21.8000112.5
45N34.1Very low45.6Very low142 Ų142128.4 Ų128.476%0.75972%0.719SS**  trans-158.8103.1153.2-148.72000112.8
46Y33.4Very low46.6Very low254 Ų254126.7 Ų126.7100%0.99671%0.708SS**  trans-139.386.6165.9-86.9-71.1000108.9
47G32.7Very low48.5Very low64 Ų64122.7 Ų122.766%0.6669%0.685SS**  trans-179.475.7-17600000113.9
48S42.7Very low50.7Low69 Ų69125.1 Ų125.148%0.48368%0.675SS.*  trans-176.8140.7139.759.10000111.6Q50 G51S48-Q50 PolarHBondContact O-N 3.43Å; S48-G51 PolarHBondContact OG-N 3.33Å
49T50.5Low52.9Low130 Ų130126.6 Ų126.680%0.79866%0.664SS**THydrogen-bonded Turntrans-69.7-9.5160.544.20000112.3
50Q53Low54.9Low136 Ų136123.4 Ų123.464%0.63664%0.641SS**Hα-helixtrans-68.1-32.3175.6-62.5171.7-5000112.2S48 L52 R53 I54S48-Q50 PolarHBondContact O-N 3.43Å; Q50-L52 PolarHBondContact O-N 2.98Å; Q50-R53 WeakPolarHBondContact O-CB 3.4Å; Q50-R53 PolarHBondContact O-N 3.36Å; Q50-R53 VanDerWaalsContact O-N 3.07Å; Q50-I54 VanDerWaalsContact O-CG1 3.32Å; Q50-I54 WeakPolarHBondContact O-CG1 3.43Å; Q50-I54 PolarHBondContact O-N 3.39Å
51G56.9Low57Low30 Ų30124.1 Ų124.131%0.30964%0.636SS.*Hα-helixtrans-56-52.617900000113.1S48 R53 I54 E55S48-G51 PolarHBondContact OG-N 3.33Å; G51-R53 PolarHBondContact O-N 3.43Å; G51-I54 PolarHBondContact O-N 2.95Å; G51-E55 PolarHBondContact O-N 3.26Å
52L65.6Low59.3Low124 Ų124122.3 Ų122.365%0.64963%0.631SS**Hα-helixtrans-60.3-33.6175.1-72.1168.5000112.5Q50 E55 T56Q50-L52 PolarHBondContact O-N 2.98Å; L52-E55 PolarHBondContact O-N 2.63Å; L52-T56 PolarHBondContact O-N 2.98Å; L52-T56 PolarHBondContact O-OG1 3.34Å
53R71.9Confident61.2Low176 Ų176121.4 Ų121.466%0.66463%0.626SS**Hα-helixtrans-68.3-44.5178.8-144.5-176.2-163.9170.32.7111.4Q50 G51 E55 T56 E57Q50-R53 WeakPolarHBondContact O-CB 3.4Å; Q50-R53 PolarHBondContact O-N 3.36Å; Q50-R53 VanDerWaalsContact O-N 3.07Å; G51-R53 PolarHBondContact O-N 3.43Å; R53-E55 VanDerWaalsContact C-N 3.34Å; R53-E55 PolarHBondContact O-N 3.34Å; R53-T56 WeakPolarHBondContact CA-OG1 3.49Å; R53-T56 PolarHBondContact O-N 3.49Å; R53-T56 VanDerWaalsContact O-N 3.15Å; R53-T56 PolarHBondContact O-OG1 2.97Å; R53-E57 WeakPolarHBondContact CG-OE1 3.4Å; R53-E57 WeakPolarHBondContact O-CG 3.01Å; R53-E57 PolarHBondContact O-N 3.28Å
54I75.5Confident62.2Low102 Ų102116.7 Ų116.752%0.52362%0.616SS.*Hα-helixtrans-59.8-44.1175-65.7161.1000110.4Q50 G51 T56 E57 E58Q50-I54 VanDerWaalsContact O-CG1 3.32Å; Q50-I54 WeakPolarHBondContact O-CG1 3.43Å; Q50-I54 PolarHBondContact O-N 3.39Å; G51-I54 PolarHBondContact O-N 2.95Å; I54-T56 PolarHBondContact O-N 2.93Å; I54-E57 PolarHBondContact O-N 3.48Å; I54-E58 WeakPolarHBondContact O-CB 3.43Å; I54-E58 PolarHBondContact O-N 3.05Å
55E76.1Confident63.7Low118 Ų118113.3 Ų113.355%0.55160%0.597SS**Hα-helixtrans-60.7-41.6174.6-70.8-179166.300112.1G51 L52 R53 E58 L59G51-E55 PolarHBondContact O-N 3.26Å; L52-E55 PolarHBondContact O-N 2.63Å; R53-E55 VanDerWaalsContact C-N 3.34Å; R53-E55 PolarHBondContact O-N 3.34Å; E55-E58 PolarHBondContact O-N 2.9Å; E55-L59 WeakPolarHBondContact O-CB 3.35Å; E55-L59 VanDerWaalsContact O-CG 3.31Å; E55-L59 WeakPolarHBondContact O-CG 3.48Å; E55-L59 PolarHBondContact O-N 3.44Å
56T73.8Confident65Low74 Ų74112 Ų11245%0.45460%0.597SS.*Hα-helixtrans-67.6-35.8175.1550000113.6L52 R53 I54 L59 L60L52-T56 PolarHBondContact O-N 2.98Å; L52-T56 PolarHBondContact O-OG1 3.34Å; R53-T56 WeakPolarHBondContact CA-OG1 3.49Å; R53-T56 PolarHBondContact O-N 3.49Å; R53-T56 VanDerWaalsContact O-N 3.15Å; R53-T56 PolarHBondContact O-OG1 2.97Å; I54-T56 PolarHBondContact O-N 2.93Å; T56-L59 PolarHBondContact O-N 3.2Å; T56-L60 WeakPolarHBondContact O-CB 3.43Å; T56-L60 VanDerWaalsContact O-CG 3.3Å; T56-L60 WeakPolarHBondContact O-CG 3.39Å; T56-L60 PolarHBondContact O-N 3.35Å
57E78.7Confident66.1Low66 Ų66103.1 Ų103.131%0.30857%0.568SS.*Hα-helixtrans-70.9-35.6176.7-72.8164.6-14900111.7R53 I54 L60 R61R53-E57 WeakPolarHBondContact CG-OE1 3.4Å; R53-E57 WeakPolarHBondContact O-CG 3.01Å; R53-E57 PolarHBondContact O-N 3.28Å; I54-E57 PolarHBondContact O-N 3.48Å; E57-L60 PolarHBondContact O-N 2.73Å; E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 WeakPolarHBondContact O-CG 3.4Å; E57-R61 PolarHBondContact O-N 3.28Å
58E81.2Confident67Low130 Ų130105.3 Ų105.361%0.60757%0.573SS**Hα-helixtrans-71-36.2174.8-167163.1-128.800111.9I54 E55 R61 T62I54-E58 WeakPolarHBondContact O-CB 3.43Å; I54-E58 PolarHBondContact O-N 3.05Å; E55-E58 PolarHBondContact O-N 2.9Å; E58-R61 PolarHBondContact O-N 3.16Å; E58-T62 WeakPolarHBondContact O-CB 3.49Å; E58-T62 PolarHBondContact O-N 2.93Å; E58-T62 PolarHBondContact O-OG1 3.45Å
59L80Confident67Low110 Ų110109.2 Ų109.258%0.57659%0.589SS**Hα-helixtrans-64.7-43.4169.8-74.9169.8000112.3E55 T56 T62 L63E55-L59 WeakPolarHBondContact O-CB 3.35Å; E55-L59 VanDerWaalsContact O-CG 3.31Å; E55-L59 WeakPolarHBondContact O-CG 3.48Å; E55-L59 PolarHBondContact O-N 3.44Å; T56-L59 PolarHBondContact O-N 3.2Å; L59-T62 WeakPolarHBondContact O-CB 3.48Å; L59-T62 PolarHBondContact O-N 2.69Å; L59-L63 WeakPolarHBondContact O-CG 3.33Å; L59-L63 PolarHBondContact O-N 2.75Å
60L78.4Confident66.4Low63 Ų63111.8 Ų111.833%0.3359%0.592SS.*Hα-helixtrans-63.5-40.4175.8-75.4168.9000112.1T56 E57 T62 L63 G64 I65 V67T56-L60 WeakPolarHBondContact O-CB 3.43Å; T56-L60 VanDerWaalsContact O-CG 3.3Å; T56-L60 WeakPolarHBondContact O-CG 3.39Å; T56-L60 PolarHBondContact O-N 3.35Å; E57-L60 PolarHBondContact O-N 2.73Å; L60-T62 VanDerWaalsContact C-N 3.35Å; L60-L63 CarbonylContact O-C 3.55Å; L60-L63 PolarHBondContact O-N 3.16Å; L60-G64 PolarHBondContact O-N 3.36Å; L60-I65 HydrophobicContact CD2-CB 4.45Å; L60-I65 HydrophobicContact CD2-CD1 4.01Å; L60-I65 PolarHBondContact O-N 2.96Å; L60-V67 HydrophobicContact CB-CG2 4.01Å; L60-V67 HydrophobicContact CD1-CG2 3.9Å
61R78.2Confident65.6Low189 Ų189111 Ų11171%0.71360%0.598SS**Hα-helixtrans-61.7-41.2171.2-76.7175.6173.6-129.2-2112.3E57 E58 L63 G64E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 WeakPolarHBondContact O-CG 3.4Å; E57-R61 PolarHBondContact O-N 3.28Å; E58-R61 PolarHBondContact O-N 3.16Å; R61-L63 VanDerWaalsContact C-N 3.26Å; R61-L63 PolarHBondContact O-N 3.16Å; R61-G64 PolarHBondContact O-N 3.45Å
62T81.5Confident64.4Low116 Ų116117.8 Ų117.871%0.71263%0.627SS**Hα-helixtrans-65.2-30.3176.5-58.10000112.2E58 L59 L60 G64E58-T62 WeakPolarHBondContact O-CB 3.49Å; E58-T62 PolarHBondContact O-N 2.93Å; E58-T62 PolarHBondContact O-OG1 3.45Å; L59-T62 WeakPolarHBondContact O-CB 3.48Å; L59-T62 PolarHBondContact O-N 2.69Å; L60-T62 VanDerWaalsContact C-N 3.35Å; T62-G64 VanDerWaalsContact C-N 3.28Å
63L72.3Confident62.9Low132 Ų132117 Ų11769%0.69163%0.629SS**THydrogen-bonded Turntrans-81.91172.7-73.3163.9000114L59 L60 R61 I65L59-L63 WeakPolarHBondContact O-CG 3.33Å; L59-L63 PolarHBondContact O-N 2.75Å; L60-L63 CarbonylContact O-C 3.55Å; L60-L63 PolarHBondContact O-N 3.16Å; R61-L63 VanDerWaalsContact C-N 3.26Å; R61-L63 PolarHBondContact O-N 3.16Å; L63-I65 VanDerWaalsContact C-N 3.32Å; L63-I65 HydrophobicContact CB-CD1 4.49Å; L63-I65 PolarHBondContact O-N 3.09Å
64G57.4Low60.8Low63 Ų63118.3 Ų118.365%0.64964%0.643SS**THydrogen-bonded Turntrans75.714.5177.600000115L60 R61 T62L60-G64 PolarHBondContact O-N 3.36Å; R61-G64 PolarHBondContact O-N 3.45Å; T62-G64 VanDerWaalsContact C-N 3.28Å
65I63.5Low58.9Low91 Ų91119.7 Ų119.747%0.46766%0.656SS.*  trans-91.1118179.3-59.8173.3000108.8L60 L63 V67L60-I65 HydrophobicContact CD2-CB 4.45Å; L60-I65 HydrophobicContact CD2-CD1 4.01Å; L60-I65 PolarHBondContact O-N 2.96Å; L63-I65 VanDerWaalsContact C-N 3.32Å; L63-I65 HydrophobicContact CB-CD1 4.49Å; L63-I65 PolarHBondContact O-N 3.09Å; I65-V67 PolarHBondContact O-N 3.27Å
66P61.2Low56.9Low116 Ų116119.3 Ų119.375%0.75367%0.666SS**  trans-73.9115.2177.629.3-32.7000110.6
67V56.6Low54.7Low66 Ų66125.3 Ų125.340%0.469%0.689SS.*  trans-84.7118.6168.5-176.50000108.4L60 I65L60-V67 HydrophobicContact CB-CG2 4.01Å; L60-V67 HydrophobicContact CD1-CG2 3.9Å; I65-V67 PolarHBondContact O-N 3.27Å
68S53Low52.6Low110 Ų110128 Ų12877%0.76971%0.706SS**  trans-113.3102.6-178.9570000111.3E70S68-E70 PolarHBondContact O-N 2.88Å
69D41.9Very low50.4Low152 Ų152131.5 Ų131.581%0.81371%0.713SS**  trans-77.2112.1165.9-77.9-43.3000110.1
70E37.8Very low48.3Very low184 Ų184133.5 Ų133.586%0.8672%0.723SS**  trans-146.6127.5160.6-160.2165.4-141.600110.5S68S68-E70 PolarHBondContact O-N 2.88Å
71P37.1Very low46.1Very low118 Ų118138.3 Ų138.377%0.76675%0.748SS**PPolyproline II helixtrans-80.4142.8-17631.6-34.7000112.6P73P71-P73 VanDerWaalsContact O-CD 3.3Å; P71-P73 WeakPolarHBondContact O-CD 3.39Å
72L30.4Very low44Very low174 Ų174134.1 Ų134.191%0.91175%0.754SS**PPolyproline II helixtrans-52.1119.7-177.9-70.4162.4000114.4
73P34.6Very low41.7Very low107 Ų107138 Ų13870%0.69576%0.761SS**PPolyproline II helixtrans-90.6131.4158.333.6-27.5000110.5P71P71-P73 VanDerWaalsContact O-CD 3.3Å; P71-P73 WeakPolarHBondContact O-CD 3.39Å
74Q28.7Very low39.9Very low203 Ų203135.6 Ų135.695%0.94977%0.767SS**PPolyproline II helixtrans-71.6130.1168.6-67.6177.5-36.900109.9
75V35.3Very low38.7Very low132 Ų132138.6 Ų138.680%0.877%0.774SS**  trans-129.7131.8170.5-177.20000109.4
76S33.8Very low37.5Very low109 Ų109139.2 Ų139.276%0.76279%0.786SS**  trans-76.6141.6-177.752.10000113.2
77E28Very low36.3Very low200 Ų200141 Ų14194%0.93579%0.789SS**  trans-68.9128.4161.2-61.6-174.2125.400111.1
78D34.4Very low35.3Very low124 Ų124142.3 Ų142.366%0.66380%0.801SS**  trans-162.3159.2147.6-159.75.8000110.4
79R35.2Very low34.6Very low203 Ų203145.2 Ų145.277%0.76681%0.807SS**  trans59.2115.2158.6-75.9160.1-161.1-136.4-2.6118.3
80I34.5Very low34.3Very low152 Ų152146.4 Ų146.478%0.77981%0.807SS**  -169.9145.561.1-105.2140000111.6
81L32.2Very low34.2Very low163 Ų163143.9 Ų143.985%0.85381%0.805SS**  trans-89.6142.4164.4-77.480.6000111
82A35.5Very low34.1Very low101 Ų101147.5 Ų147.584%0.83581%0.808SS**  trans-131.2124.9159.200000110.2
83K31.4Very low34.4Very low199 Ų199144.7 Ų144.787%0.86580%0.799SS**  trans-93.3142.8173.1-73.8-179.1175.6178.60110.2
84G35.2Very low34.5Very low80 Ų80146 Ų14683%0.82580%0.8SS**  trans-140.1115.9165.500000110.1
85T32.3Very low35.1Very low127 Ų127141.2 Ų141.278%0.77979%0.789SS**  trans-129.4130.4-176.248.60000110.9
86S38.9Very low35Very low104 Ų104143.5 Ų143.573%0.72779%0.791SS**  163.3141.2127.959.50000113
87D35.3Very low35.3Very low154 Ų154148.1 Ų148.182%0.82480%0.797SS**  trans52.6145.3132.6-65.9-5.9000122.7
88S35.3Very low35.6Very low92 Ų92149 Ų14964%0.64380%0.798SS**  cis-170.9-173.1-6.251.30000112.2
89L38Very low35.9Very low171 Ų171154.6 Ų154.690%0.89581%0.81SS**  trans96.7149.1156.8-68.1158000120.2
90H35.6Very low36.4Very low178 Ų178154.9 Ų154.982%0.82482%0.816SS**  trans-128.4150.3-167.7-87.8-68.8000111.3
91T36.3Very low36.6Very low131 Ų131159.3 Ų159.380%0.80482%0.824SS**  178.5129124.332.10000108.2
92K35Very low37.4Very low193 Ų193159.7 Ų159.784%0.83983%0.825SS**  59.5116.772.2-78.2-167.5178.2-178.10113
93T37.1Very low38.6Very low116 Ų116158.1 Ų158.171%0.71282%0.819SS**  cis-135.7-156.7-5.152.80000109
94D36.6Very low39.5Very low133 Ų133159 Ų15971%0.71182%0.824SS**  cis-156.31807.3-133.1-89.6000105.8
95S40.6Very low40.2Very low104 Ų104159.9 Ų159.973%0.72782%0.817SS**  cis-144.1-1136.562.20000113.7
96Q33.4Very low40.9Very low179 Ų179162.6 Ų162.684%0.83682%0.821SS**  trans-124.3111-158.7-60.8-175.113.300115.3
97K40.2Very low41.3Very low207 Ų207164 Ų16490%0.982%0.819SS**  trans-151.8120138.4-108.5175.3-175.4177.70108.2R99K97-R99 PolarHBondContact O-N 3.25Å
98K33.9Very low42Very low218 Ų218163.2 Ų163.295%0.94882%0.815SS**  trans-68.392.3-175.1-80.9-176.1174.4177.60111.9
99R40.5Very low42.9Very low242 Ų242167.2 Ų167.291%0.91382%0.823SS**PPolyproline II helixtrans-71.7132.8155.7-86.4-177.5160.6-178.4-6.7108.9K97 R101K97-R99 PolarHBondContact O-N 3.25Å; R99-R101 PolarHBondContact O-N 3.48Å
100K46.4Very low44Very low208 Ų208165.8 Ų165.890%0.90482%0.815SS**PPolyproline II helixtrans-63.5121.6169.2-65.4-179.2-179.7179.60108
101R39.8Very low45Very low246 Ų246164.1 Ų164.193%0.92881%0.812SS**PPolyproline II helixtrans-74.9128.2164.6-86-173.2168.5-169.2-4.9108R99R99-R101 PolarHBondContact O-N 3.48Å
102L47.4Very low46.3Very low170 Ų170163.2 Ų163.289%0.8981%0.806SS**PPolyproline II helixtrans-66.7134.2162.3-64.6169.7000107.8
103G61.5Low47.8Very low69 Ų69158.5 Ų158.571%0.71180%0.795SS**PPolyproline II helixtrans-92.8144.9170.900000109.8S105G103-S105 PolarHBondContact O-N 2.99Å; G103-S105 VanDerWaalsContact O-N 3.17Å
104F50.8Low48.9Very low218 Ų218158.7 Ų158.796%0.95680%0.798SS**  trans-71.9105.8170-67.6-85.6000109.3
105S49.2Very low49.9Very low98 Ų98161.5 Ų161.569%0.68580%0.804SS**  trans-77.4127.616049.50000108.7G103 I107G103-S105 PolarHBondContact O-N 2.99Å; G103-S105 VanDerWaalsContact O-N 3.17Å; S105-I107 PolarHBondContact O-N 2.96Å
106Q47.6Very low50.6Low183 Ų183164.9 Ų164.986%0.85581%0.809SS**  trans-65.1117.4166.3-72.7-179.2-89.600108.4N108Q106-N108 PolarHBondContact O-N 3.36Å
107I47.3Very low51.6Low134 Ų134163.3 Ų163.369%0.68781%0.806SS**  trans-78.8110.4168.1-59174.7000105.8S105 E109S105-I107 PolarHBondContact O-N 2.96Å; I107-E109 HydrophobicContact CG2-CG 4.02Å; I107-E109 PolarHBondContact O-N 3.02Å; I107-E109 VanDerWaalsContact O-N 3.12Å
108N49.3Very low51.9Low138 Ų138161 Ų16174%0.73880%0.802SS**  trans-74.597.3164.5-84.72.7000107.4Q106 I110Q106-N108 PolarHBondContact O-N 3.36Å; N108-I110 VanDerWaalsContact C-N 3.27Å; N108-I110 PolarHBondContact O-N 3.47Å
109E55.3Low53Low175 Ų175155.4 Ų155.482%0.81879%0.79SS**  trans-6886.6170.8-67.7-176.8158.500109.6I107 N111I107-E109 HydrophobicContact CG2-CG 4.02Å; I107-E109 PolarHBondContact O-N 3.02Å; I107-E109 VanDerWaalsContact O-N 3.12Å; E109-N111 PolarHBondContact O-N 3.27Å
110I60.1Low53.5Low142 Ų142152.7 Ų152.773%0.72878%0.781SS**  trans-74.985.4167.6-54.4178.9000106.8N108 V112N108-I110 VanDerWaalsContact C-N 3.27Å; N108-I110 PolarHBondContact O-N 3.47Å; I110-V112 VanDerWaalsContact C-N 3.32Å; I110-V112 HydrophobicContact CG2-CG2 3.94Å; I110-V112 PolarHBondContact O-N 3.26Å
111N55.6Low53.9Low143 Ų143147.3 Ų147.377%0.76577%0.77SS**  trans-64.995.7167.6-176.3-0.4000108.3E109 P113E109-N111 PolarHBondContact O-N 3.27Å; N111-P113 VanDerWaalsContact O-CD 3.23Å; N111-P113 WeakPolarHBondContact O-CD 3.48Å
112V65.5Low54.5Low112 Ų112143.1 Ų143.168%0.67976%0.759SS**  trans-78.6108.1170.4-179.70000106.7I110I110-V112 VanDerWaalsContact C-N 3.32Å; I110-V112 HydrophobicContact CG2-CG2 3.94Å; I110-V112 PolarHBondContact O-N 3.26Å
113P65.3Low54.7Low94 Ų94142 Ų14261%0.6175%0.752SS**PPolyproline II helixtrans-60.2142.6175.726.7-34.3000109.1N111 K115N111-P113 VanDerWaalsContact O-CD 3.23Å; N111-P113 WeakPolarHBondContact O-CD 3.48Å; P113-K115 PolarHBondContact O-N 3.42Å
114P60.1Low54.2Low119 Ų119144.6 Ų144.677%0.77375%0.754SS**PPolyproline II helixtrans-57.2134.4176.725.3-33.8000109.1E116P114-E116 PolarHBondContact O-N 3.39Å; P114-E116 VanDerWaalsContact O-N 3.13Å
115K57.9Low53.7Low193 Ų193141.9 Ų141.984%0.83974%0.744SS**PPolyproline II helixtrans-58.6121.3176.2-72.8-177.5176.2-179.90108.8P113 N117P113-K115 PolarHBondContact O-N 3.42Å; K115-N117 PolarHBondContact O-N 3.01Å
116E55.6Low53.6Low175 Ų175142.8 Ų142.882%0.81875%0.746SS**  trans-63.3103.5172-67.6-173.1143.500109.1P114 I118P114-E116 PolarHBondContact O-N 3.39Å; P114-E116 VanDerWaalsContact O-N 3.13Å; E116-I118 VanDerWaalsContact C-N 3.32Å; E116-I118 PolarHBondContact O-N 2.74Å
117N53.7Low53.1Low145 Ų145143.1 Ų143.178%0.77575%0.745SS**  trans-71.193.6166.6-80.8-18000107.6K115 S119K115-N117 PolarHBondContact O-N 3.01Å; N117-S119 VanDerWaalsContact C-N 3.26Å; N117-S119 PolarHBondContact O-N 3.35Å
118I47.3Very low52.5Low158 Ų158145.3 Ų145.381%0.8175%0.752SS**  trans-65.885.7176.9-55.4174.6000109E116E116-I118 VanDerWaalsContact C-N 3.32Å; E116-I118 PolarHBondContact O-N 2.74Å
119S57.1Low51.8Low102 Ų102143.6 Ų143.671%0.71375%0.751SS**  trans-88.3107.5175.850.20000109.9N117 S121N117-S119 VanDerWaalsContact C-N 3.26Å; N117-S119 PolarHBondContact O-N 3.35Å; S119-S121 PolarHBondContact O-N 2.86Å
120Y50.6Low50.7Low184 Ų184145.5 Ų145.572%0.72275%0.752SS**  trans-74.887.7178.4-177.8-102.3000111.1K122Y120-K122 HydrophobicContact CD1-CB 4.32Å; Y120-K122 HydrophobicContact CE1-CB 3.73Å; Y120-K122 HydrophobicContact CE1-CD 3.98Å; Y120-K122 HydrophobicContact CE1-CG 3.9Å; Y120-K122 PolarHBondContact O-N 3.39Å
121S55.7Low49.4Very low95 Ų95145.2 Ų145.266%0.66476%0.757SS**  trans-81.7104.1170.350.40000110.4S119 I123S119-S121 PolarHBondContact O-N 2.86Å; S121-I123 PolarHBondContact O-N 3.16Å
122K52.7Low48.4Very low159 Ų159143.8 Ų143.869%0.69176%0.755SS**  trans-81.486.4-179.3-159.5178.6-165.1176.60111.2Y120 T124Y120-K122 HydrophobicContact CD1-CB 4.32Å; Y120-K122 HydrophobicContact CE1-CB 3.73Å; Y120-K122 HydrophobicContact CE1-CD 3.98Å; Y120-K122 HydrophobicContact CE1-CG 3.9Å; Y120-K122 PolarHBondContact O-N 3.39Å; K122-T124 PolarHBondContact O-N 3.17Å
123I50.8Low46.8Very low147 Ų147146.8 Ų146.875%0.75476%0.762SS**  trans-67.2119.5173.8-62.8173.9000109.4S121 Q125S121-I123 PolarHBondContact O-N 3.16Å; I123-Q125 PolarHBondContact O-N 2.56Å; I123-Q125 VanDerWaalsContact O-N 3.11Å
124T50.3Low45.5Very low122 Ų122150.9 Ų150.975%0.74877%0.773SS**  trans-7497.4174.1-57.40000109.8K122 T126K122-T124 PolarHBondContact O-N 3.17Å; T124-T126 PolarHBondContact O-N 3.28Å; T124-T126 VanDerWaalsContact O-N 3.16Å
125Q40.9Very low44.3Very low161 Ų161150.6 Ų150.675%0.75277%0.769SS**  trans-77.598.4176.5-169.2173.216.500110.7I123I123-Q125 PolarHBondContact O-N 2.56Å; I123-Q125 VanDerWaalsContact O-N 3.11Å
126T47.5Very low43.3Very low118 Ų118147 Ų14772%0.72476%0.763SS**  trans-74.1121171.748.50000110.5T124 E128T124-T126 PolarHBondContact O-N 3.28Å; T124-T126 VanDerWaalsContact O-N 3.16Å; T126-E128 PolarHBondContact O-N 3.42Å
127F37.6Very low42.2Very low190 Ų190144.7 Ų144.783%0.83377%0.766SS**  trans-75.8109.8170.1-82.9-94.2000110.6
128E33.4Very low41.3Very low179 Ų179141.6 Ų141.684%0.83677%0.768SS**  trans-77132.9152.4-70.3-167.9125.300109.5T126T126-E128 PolarHBondContact O-N 3.42Å
129S34.6Very low40.6Very low103 Ų103140.7 Ų140.772%0.7277%0.77SS**  172157121.6500000113.1
130Y33.4Very low39.5Very low215 Ų215147 Ų14784%0.84378%0.778SS**  trans58.496.2168-78.9-76.8000119.7
131V31.2Very low38.7Very low136 Ų136143.9 Ų143.982%0.82478%0.778SS**  trans-101.5112.5152177.80000109.2
132P34.8Very low37.7Very low113 Ų113146.9 Ų146.973%0.73479%0.787SS**  trans-72.5134.2165.1-15.931.6000110.6
133Q32.9Very low36.9Very low175 Ų175144.3 Ų144.382%0.81879%0.789SS**  trans-71.5142.8174.6-62.1168.6-18.200110.7
134H37.1Very low36.2Very low180 Ų180143.7 Ų143.783%0.83379%0.794SS**  -178.9132.4127.5-99.2-66.8000114.2
135V35.5Very low35.6Very low113 Ų113148.4 Ų148.469%0.68580%0.798SS**  trans77.384.7142.5-175.10000120.3
136T36.4Very low35.2Very low118 Ų118148.2 Ų148.272%0.72480%0.798SS**  66.3129.7129.163.40000124.5
137S32.4Very low34.7Very low126 Ų126149.6 Ų149.688%0.88181%0.805SS**  trans78.5124.4140.872.40000119.8
138G34.4Very low34.5Very low79 Ų79147.5 Ų147.581%0.81480%0.802SS**  trans154.280.1176.300000112.2
139V33.8Very low34.5Very low140 Ų140142.4 Ų142.485%0.84880%0.797SS**  trans-96.4114-177.8-178.70000110.8
140R32.9Very low34.5Very low233 Ų233142 Ų14288%0.87979%0.794SS**  trans-176.9147.9131.4-103.5162.6-177.2167.20.7114.7
141T33.4Very low34.8Very low119 Ų119138.2 Ų138.273%0.7380%0.796SS**  trans-36.9137.3163.348.40000116.1
142D35.5Very low34.9Very low158 Ų158140.4 Ų140.485%0.84579%0.794SS**  -163.4168114.1-102.9-21.4000112
143S35Very low34.8Very low106 Ų106145 Ų14574%0.74180%0.803SS**  trans-84.9136.9-168.852.20000114.4R145S143-R145 PolarHBondContact O-N 2.83Å
144P36.6Very low34.7Very low133 Ų133145.3 Ų145.386%0.86481%0.807SS**  trans-71112.7169.6-16.831.3000111.3
145R38.4Very low34.4Very low221 Ų221143.4 Ų143.483%0.83481%0.808SS**  trans-93.9152.1159.5-144.8179.5-171.3164.60.7108.1S143S143-R145 PolarHBondContact O-N 2.83Å
146E32.5Very low34.4Very low158 Ų158145.2 Ų145.274%0.73881%0.809SS**  trans65.693.9169.2-62170.4-150.200117
147V36.2Very low34.4Very low146 Ų146147 Ų14789%0.88581%0.813SS**  trans-121.399.7148.5178.80000107.8
148I33.7Very low34.6Very low147 Ų147146.8 Ų146.875%0.75480%0.798SS**  trans-85.4120.4175.2-65.4171.2000108.2
149G33.3Very low35.1Very low72 Ų72154.1 Ų154.174%0.74280%0.801SS**  trans-138.980.9-176.900000113.1
150S34.1Very low35.4Very low95 Ų95155 Ų15566%0.66480%0.801SS**  trans-131.2107.5175.642.20000111.4K152S150-K152 PolarHBondContact O-N 2.78Å
151P40.6Very low35.6Very low134 Ų134152.2 Ų152.287%0.8780%0.804SS**  trans-70.7115177.8-17.531.5000111.4
152K32.8Very low36Very low182 Ų182154.5 Ų154.579%0.79181%0.806SS**  trans-80.5126167.9-66.6177.9179.8177.10109.9S150S150-K152 PolarHBondContact O-N 2.78Å
153F33.5Very low36.1Very low210 Ų210155.7 Ų155.792%0.92180%0.804SS**  trans-151.3161.2156-106.7-79.2000110.2
154M29.6Very low35.8Very low181 Ų181156.5 Ų156.589%0.89281%0.81SS**  trans72.368.3172.4-158167.767.900117.3
155T32.4Very low35.8Very low141 Ų141155.5 Ų155.587%0.86580%0.801SS**  trans-136.3153.3148.151.90000109.8
156H34.5Very low35.5Very low151 Ų151151.3 Ų151.370%0.69980%0.8SS**  trans86.173.1173.1-132.8-58.9000118E158H156-E158 IonicContact CE1-OE2 3.98Å
157L37.2Very low35.6Very low154 Ų154151.9 Ų151.981%0.80681%0.807SS**  trans-122.5115.5138.1-118.786.2000106.8
158E36.1Very low35.4Very low123 Ų123150.1 Ų150.158%0.57580%0.799SS**  trans-109.7150.7163.3-64.2-167.7127.100106.8H156 R232H156-E158 IonicContact CE1-OE2 3.98Å; E158-R232 IonicContact OE1-NH1 2.77Å; E158-R232 IonicContact OE1-NH2 2.62Å
159W45.5Very low35.3Very low232 Ų232152.3 Ų152.388%0.87980%0.803SS**  trans-116.3131.1177.5-81.111.9000108.2
160D39.3Very low35.3Very low158 Ų158154.1 Ų154.185%0.84580%0.796SS**  trans-84.4133.2-179.4-68.5-59.9000112.3E162D160-E162 PolarHBondContact O-N 3.41Å
161D36.5Very low35.3Very low175 Ų175157.1 Ų157.194%0.93680%0.799SS**  trans-85.676.2174.1-86.2-45.2000111.5
162E42.7Very low34.9Very low168 Ų168156.2 Ų156.279%0.78580%0.796SS**  trans-133.291.6168-78.8-155.6154.400113.4D160D160-E162 PolarHBondContact O-N 3.41Å
163F36.5Very low34.9Very low183 Ų183153.7 Ų153.780%0.80380%0.796SS**  -174.3130.2111.2-122.3-102.5000112.7
164S29.4Very low34.8Very low122 Ų122151 Ų15185%0.85379%0.791SS**  trans-101.8105.5172.6-75.10000111.8
165T35.9Very low35Very low112 Ų112151.2 Ų151.269%0.68779%0.79SS**  trans-151.6107160.76.80000114.4
166V33Very low35Very low134 Ų134151 Ų15181%0.81279%0.789SS**  trans1122.8151.8-1690000118.2
167L34.1Very low35.1Very low170 Ų170153.7 Ų153.789%0.8980%0.799SS**  trans-139.4131.5156.3-72.6178.3000111
168P33.4Very low35.3Very low109 Ų109152.6 Ų152.671%0.70879%0.794SS**  trans-107.1143.816536-27.8000112.8
169F31.4Very low35.5Very low192 Ų192154.5 Ų154.584%0.84281%0.805SS**  trans37.6129139.6-121.1-124.9000119.2
170D32.2Very low35.7Very low111 Ų111146.7 Ų146.759%0.59479%0.785SS**  cis-172.4-177.112.4-157.21.7000112.1
171E34.8Very low36Very low157 Ų157142.3 Ų142.373%0.73477%0.771SS**  trans55.6108.9151.7-83.4-168.9147.400122.9
172S31.4Very low36.5Very low115 Ų115138.9 Ų138.980%0.80476%0.756SS**  trans71.4158.3144.779.60000117.8
173V34.5Very low36.8Very low129 Ų129135.6 Ų135.678%0.78274%0.743SS**  cis-132.4158.918.3177.50000111
174N29.6Very low37.1Very low155 Ų155132.1 Ų132.183%0.82973%0.733SS**  trans-61.4139.4173.3-58.7-51.3000113.1
175E33.8Very low37.8Very low185 Ų185133.8 Ų133.886%0.86473%0.727SS**  trans-147.1143.6145.5-133.3166.4-138.300111.1
176T33.2Very low38.3Very low137 Ų137134.8 Ų134.884%0.8473%0.727SS**PPolyproline II helixtrans-90.2125.5-167.947.50000112.1
177F36.5Very low38.8Very low207 Ų207135.8 Ų135.891%0.90872%0.722SS**PPolyproline II helixtrans-99.8132.3174.6-103.7-96.5000113
178D41.2Very low39.1Very low131 Ų131135.8 Ų135.870%0.70172%0.715SS**PPolyproline II helixtrans-73.4131.8-172.8-92.3-50000114.1S180D178-S180 PolarHBondContact O-N 3.32Å; D178-S180 VanDerWaalsContact O-N 3.11Å
179M40.1Very low39.2Very low163 Ų163139.2 Ų139.280%0.80372%0.724SS**THydrogen-bonded Turntrans-70.2-3.7176.2-156.2-178.7-64.800113.5
180S49.7Very low39.5Very low68 Ų68135.4 Ų135.448%0.47672%0.718SS.*Hα-helixtrans-79-22.5-175.1640000114.4D178 N184D178-S180 PolarHBondContact O-N 3.32Å; D178-S180 VanDerWaalsContact O-N 3.11Å; S180-N184 PolarHBondContact O-ND2 2.88Å; S180-N184 VanDerWaalsContact O-ND2 3.16Å
181A47.1Very low39.7Very low66 Ų66137.9 Ų137.955%0.54573%0.731SS.*Hα-helixtrans-67.9-46-178.600000112.3I183 N184A181-I183 VanDerWaalsContact C-N 3.31Å; A181-I183 PolarHBondContact O-N 2.98Å; A181-N184 PolarHBondContact O-N 3.31Å
182V47Very low40Very low103 Ų103137.1 Ų137.162%0.62474%0.736SS**Hα-helixtrans-64.6-33.4-174.3-175.80000112.4N184V182-N184 VanDerWaalsContact C-N 3.26Å; V182-N184 PolarHBondContact O-N 2.9Å
183I48Very low40.3Very low98 Ų98135.7 Ų135.750%0.50373%0.727SS.*Hα-helixtrans-69.5-24.8-178.2-61.1174.4000111.9A181 H187A181-I183 VanDerWaalsContact C-N 3.31Å; A181-I183 PolarHBondContact O-N 2.98Å; I183-H187 PolarHBondContact O-ND1 3.06Å; I183-H187 VanDerWaalsContact O-ND1 3.13Å
184N42.6Very low40.3Very low111 Ų111134.8 Ų134.859%0.59473%0.726SS**THydrogen-bonded Turntrans-86-13.6-176.7-77.5-45.6000114.7S180 A181 V182S180-N184 PolarHBondContact O-ND2 2.88Å; S180-N184 VanDerWaalsContact O-ND2 3.16Å; A181-N184 PolarHBondContact O-N 3.31Å; V182-N184 VanDerWaalsContact C-N 3.26Å; V182-N184 PolarHBondContact O-N 2.9Å
185E44.7Very low41.2Very low156 Ų156135.1 Ų135.173%0.72973%0.726SS**THydrogen-bonded Turntrans-83.8-29.8175-64.5-151.9116.800113H187 K188E185-H187 PolarHBondContact O-N 3.48Å; E185-K188 PolarHBondContact O-N 3.35Å
186I45.3Very low41.3Very low134 Ų134134.4 Ų134.469%0.68773%0.728SS**G310 helixtrans-63.7-24-179.7-61.6174.5000111.9K188I186-K188 VanDerWaalsContact C-N 3.33Å; I186-K188 PolarHBondContact O-N 3.05Å
187H43.6Very low41.8Very low154 Ų154132.3 Ų132.371%0.71373%0.725SS**G310 helixtrans-85.815.1-176.9-74.591.2000115.4I183 E185I183-H187 PolarHBondContact O-ND1 3.06Å; I183-H187 VanDerWaalsContact O-ND1 3.13Å; E185-H187 PolarHBondContact O-N 3.48Å
188K42.1Very low42.3Very low170 Ų170127 Ų12774%0.73972%0.72SS**G310 helixtrans-112.23.2-174.3-84.2-177.6178.4171.50117.2E185 I186E185-K188 PolarHBondContact O-N 3.35Å; I186-K188 VanDerWaalsContact C-N 3.33Å; I186-K188 PolarHBondContact O-N 3.05Å
189M34.9Very low42.9Very low182 Ų182127.3 Ų127.390%0.89771%0.714SS**  trans-75.6124.5173.2-73.8-161.4167.900111.4
190P38.4Very low43.7Very low111 Ų111122.9 Ų122.972%0.72170%0.697SS**  trans-75.8142.4-177.330.7-34.7000112V192P190-V192 PolarHBondContact O-N 3.45Å
191L35.6Very low44.1Very low164 Ų164124.5 Ų124.586%0.85971%0.705SS**  trans-7192.8177.8-167.992.2000110.7S193L191-S193 PolarHBondContact O-N 2.88Å
192V40Very low44.7Very low140 Ų140123.3 Ų123.385%0.84870%0.696SS**  trans-79.3109.7174.9-179.90000109.9P190P190-V192 PolarHBondContact O-N 3.45Å
193S38.6Very low45.4Very low86 Ų86121.2 Ų121.260%0.60168%0.681SS**  trans-124140.7165.457.70000110.7L191L191-S193 PolarHBondContact O-N 2.88Å
194S34.2Very low45.9Very low109 Ų109119.4 Ų119.476%0.76268%0.675SS**  trans56.1106.4160.7-520000118.6
195I47.9Very low46.8Very low162 Ų162120.4 Ų120.483%0.83168%0.676SS**  177.9132.4113.6-88.9152.6000108.6A197I195-A197 PolarHBondContact O-N 2.93Å
196D37.5Very low47.5Very low170 Ų170120.7 Ų120.791%0.90967%0.67SS**  trans-70.197.5178.3-62.8-73.5000112
197A43.5Very low48Very low93 Ų93118.9 Ų118.977%0.76966%0.659SS**PPolyproline II helixtrans-85116.5166.400000109.6I195 K199I195-A197 PolarHBondContact O-N 2.93Å; A197-K199 PolarHBondContact O-N 3.31Å
198A46Very low48.8Very low97 Ų97115.7 Ų115.780%0.80265%0.647SS**PPolyproline II helixtrans-59.5124.2-175.900000112.3T200A198-T200 PolarHBondContact O-N 3.35Å
199K53.6Low49.6Very low136 Ų136114 Ų11459%0.59164%0.642SS**PPolyproline II helixtrans-52.2128.9172.3-87.1-168.4162.5-168.70110A197 E207A197-K199 PolarHBondContact O-N 3.31Å; K199-E207 IonicContact NZ-OE1 3.25Å; K199-E207 PolarHBondContact NZ-OE1 2.92Å; K199-E207 IonicContact NZ-OE2 3.42Å; K199-E207 PolarHBondContact NZ-OE2 3.4Å
200T57.4Low50.5Low71 Ų71112.6 Ų112.644%0.43663%0.633SS.*PPolyproline II helixtrans-75.7149.3173.582.90000109.8A198 A202 D203 T204A198-T200 PolarHBondContact O-N 3.35Å; T200-A202 PolarHBondContact O-N 3.26Å; T200-A202 VanDerWaalsContact O-N 3.16Å; T200-D203 PolarHBondContact O-N 3.08Å; T200-D203 VanDerWaalsContact O-N 3.09Å; T200-D203 PolarHBondContact OG1-OD2 2.96Å; T200-T204 PolarHBondContact O-OG1 3.45Å
201P57.2Low51.2Low101 Ų101115.1 Ų115.166%0.65663%0.633SS**Hα-helixtrans-59.2-28.5179.622.1-32.9000113.1D203 T204 E205P201-D203 VanDerWaalsContact C-N 3.28Å; P201-D203 PolarHBondContact O-N 3.14Å; P201-T204 PolarHBondContact O-N 3.25Å; P201-E205 WeakPolarHBondContact O-CG 3.28Å; P201-E205 PolarHBondContact O-N 3.33Å
202A61.6Low52Low42 Ų42116.6 Ų116.635%0.34763%0.627SS.*Hα-helixtrans-65.1-28.317800000113.5T200 R206T200-A202 PolarHBondContact O-N 3.26Å; T200-A202 VanDerWaalsContact O-N 3.16Å; A202-R206 WeakPolarHBondContact O-CG 3.45Å; A202-R206 PolarHBondContact O-N 3.45Å
203D59.9Low52.6Low58 Ų58113.3 Ų113.331%0.3162%0.615SS.*Hα-helixtrans-79.7-34.9177.3-55.9-54.2000110.9T200 P201 E205 R206 E207T200-D203 PolarHBondContact O-N 3.08Å; T200-D203 VanDerWaalsContact O-N 3.09Å; T200-D203 PolarHBondContact OG1-OD2 2.96Å; P201-D203 VanDerWaalsContact C-N 3.28Å; P201-D203 PolarHBondContact O-N 3.14Å; D203-E205 VanDerWaalsContact C-N 3.33Å; D203-R206 PolarHBondContact O-N 3.1Å; D203-R206 IonicContact OD1-NH1 3.71Å; D203-R206 PolarHBondContact OD1-NH1 3.19Å; D203-E207 PolarHBondContact O-N 2.73Å
204T59Low53.3Low60 Ų60115.2 Ų115.237%0.36862%0.618SS.*Hα-helixtrans-66.2-34.6170.9-36.40000111.9T200 P201 N208T200-T204 PolarHBondContact O-OG1 3.45Å; P201-T204 PolarHBondContact O-N 3.25Å; T204-N208 PolarHBondContact O-N 2.72Å; T204-N208 VanDerWaalsContact O-N 3.17Å; T204-N208 PolarHBondContact O-ND2 2.82Å
205E62Low54.1Low133 Ų133118.4 Ų118.462%0.62162%0.618SS**Hα-helixtrans-65.9-43.4173.2-75.2179154.200111.5P201 D203 N208 E209P201-E205 WeakPolarHBondContact O-CG 3.28Å; P201-E205 PolarHBondContact O-N 3.33Å; D203-E205 VanDerWaalsContact C-N 3.33Å; E205-N208 CarbonylContact O-C 3.56Å; E205-N208 PolarHBondContact O-N 3.35Å; E205-N208 VanDerWaalsContact O-N 3.16Å; E205-E209 PolarHBondContact O-N 3.33Å
206R60Low54.6Low161 Ų161116.9 Ų116.961%0.60862%0.615SS**Hα-helixtrans-61.1-44.4175.1-72165.1177157.3-4.4113.2A202 D203 N208 E209 H210A202-R206 WeakPolarHBondContact O-CG 3.45Å; A202-R206 PolarHBondContact O-N 3.45Å; D203-R206 PolarHBondContact O-N 3.1Å; D203-R206 IonicContact OD1-NH1 3.71Å; D203-R206 PolarHBondContact OD1-NH1 3.19Å; R206-N208 VanDerWaalsContact C-N 3.26Å; R206-N208 PolarHBondContact O-N 2.78Å; R206-E209 PolarHBondContact O-N 3.11Å; R206-H210 PolarHBondContact O-N 3Å
207E56.2Low56Low96 Ų96115.7 Ų115.745%0.44961%0.608SS.*Hα-helixtrans-59.1-39.1174.6-73.9175.1156.700111.1K199 D203 F211K199-E207 IonicContact NZ-OE1 3.25Å; K199-E207 PolarHBondContact NZ-OE1 2.92Å; K199-E207 IonicContact NZ-OE2 3.42Å; K199-E207 PolarHBondContact NZ-OE2 3.4Å; D203-E207 PolarHBondContact O-N 2.73Å; E207-F211 PolarHBondContact O-N 3.11Å
208N59Low57Low88 Ų88119.5 Ų119.547%0.47161%0.61SS.*Hα-helixtrans-73.3-36.7177.1-82.6-72.9000114T204 E205 R206 H210 F211 R212T204-N208 PolarHBondContact O-N 2.72Å; T204-N208 VanDerWaalsContact O-N 3.17Å; T204-N208 PolarHBondContact O-ND2 2.82Å; E205-N208 CarbonylContact O-C 3.56Å; E205-N208 PolarHBondContact O-N 3.35Å; E205-N208 VanDerWaalsContact O-N 3.16Å; R206-N208 VanDerWaalsContact C-N 3.26Å; R206-N208 PolarHBondContact O-N 2.78Å; N208-H210 VanDerWaalsContact C-N 3.34Å; N208-F211 PolarHBondContact O-N 3.31Å; N208-R212 WeakPolarHBondContact O-CG 3.47Å; N208-R212 PolarHBondContact O-N 2.97Å
209E58.9Low58.2Low135 Ų135117.5 Ų117.563%0.63159%0.585SS**Hα-helixtrans-64.6-39.8173-72.8-165.2140.700111.4E205 R206 F211 R212 A213E205-E209 PolarHBondContact O-N 3.33Å; R206-E209 PolarHBondContact O-N 3.11Å; E209-F211 VanDerWaalsContact C-N 3.3Å; E209-F211 PolarHBondContact O-N 2.9Å; E209-R212 CarbonylContact O-C 3.46Å; E209-R212 PolarHBondContact O-N 3.38Å; E209-R212 VanDerWaalsContact O-N 3.1Å; E209-A213 PolarHBondContact O-N 2.91Å
210H54.5Low59.6Low151 Ų151114.7 Ų114.770%0.69958%0.58SS**Hα-helixtrans-67.2-30.3177.8-145.9-50.9000112.9R206 N208R206-H210 PolarHBondContact O-N 3Å; N208-H210 VanDerWaalsContact C-N 3.34Å
211F52.7Low60.7Low165 Ų165116.5 Ų116.572%0.72459%0.587SS**Hα-helixtrans-73.1-36.6168.6-100-89.3000112.9E207 N208 E209 A213 L214E207-F211 PolarHBondContact O-N 3.11Å; N208-F211 PolarHBondContact O-N 3.31Å; E209-F211 VanDerWaalsContact C-N 3.3Å; E209-F211 PolarHBondContact O-N 2.9Å; F211-A213 VanDerWaalsContact C-N 3.25Å; F211-A213 PolarHBondContact O-N 3.33Å; F211-L214 PolarHBondContact O-N 2.76Å
212R53.1Low61.7Low194 Ų194119.9 Ų119.973%0.73259%0.593SS**Hα-helixtrans-70.2-18.5174.6-73.9172.4173.8-179.80.1113.7N208 E209 L214N208-R212 WeakPolarHBondContact O-CG 3.47Å; N208-R212 PolarHBondContact O-N 2.97Å; E209-R212 CarbonylContact O-C 3.46Å; E209-R212 PolarHBondContact O-N 3.38Å; E209-R212 VanDerWaalsContact O-N 3.1Å; R212-L214 VanDerWaalsContact C-N 3.29Å; R212-L214 PolarHBondContact O-N 3.39Å
213A52.7Low62.8Low72 Ų72122.7 Ų122.760%0.59560%0.599SS**THydrogen-bonded Turntrans-69.8-22.8174.600000113.2E209 F211 K215E209-A213 PolarHBondContact O-N 2.91Å; F211-A213 VanDerWaalsContact C-N 3.25Å; F211-A213 PolarHBondContact O-N 3.33Å; A213-K215 PolarHBondContact O-N 2.94Å
214L53Low63.7Low126 Ų126125.7 Ų125.766%0.6661%0.606SS**  trans-76.350.8173.6-69.3174.5000112.5F211 R212 V216F211-L214 PolarHBondContact O-N 2.76Å; R212-L214 VanDerWaalsContact C-N 3.29Å; R212-L214 PolarHBondContact O-N 3.39Å; L214-V216 PolarHBondContact O-N 3.34Å
215K49.8Very low64.9Low175 Ų175126.9 Ų126.976%0.76161%0.611SS**  trans-64.2126.6165.1-72.4-177.9179.7175.70108.5A213 I217A213-K215 PolarHBondContact O-N 2.94Å; K215-I217 PolarHBondContact O-N 2.9Å; K215-I217 VanDerWaalsContact O-N 3.07Å
216V59.2Low66.1Low130 Ų130122.7 Ų122.779%0.78860%0.603SS**  trans-57.8115.4173.1177.80000108.3L214 Q218L214-V216 PolarHBondContact O-N 3.34Å; V216-Q218 PolarHBondContact O-N 3.36Å
217I66.1Low67.3Low145 Ų145118.9 Ų118.974%0.74459%0.594SS**  trans-68.5103.2174-54.6179.3000106.9K215 L219K215-I217 PolarHBondContact O-N 2.9Å; K215-I217 VanDerWaalsContact O-N 3.07Å; I217-L219 VanDerWaalsContact C-N 3.28Å; I217-L219 HydrophobicContact CG2-CD1 4.03Å; I217-L219 PolarHBondContact O-N 3.03Å
218Q66.2Low68.6Low174 Ų174119.4 Ų119.481%0.81360%0.598SS**  trans-74.287.7170.2-67-174.5-1.100107.9V216 T220V216-Q218 PolarHBondContact O-N 3.36Å; Q218-T220 PolarHBondContact O-N 3.25Å
219L69.7Low69.9Low54 Ų54121.8 Ų121.828%0.28360%0.604SS.*  trans-47.2139.5168.9-106.268.4000109.8I217 E223 R224 I227I217-L219 VanDerWaalsContact C-N 3.28Å; I217-L219 HydrophobicContact CG2-CD1 4.03Å; I217-L219 PolarHBondContact O-N 3.03Å; L219-E223 HydrophobicContact CB-CB 4.22Å; L219-E223 HydrophobicContact CD2-CB 3.78Å; L219-E223 HydrophobicContact CG-CB 3.8Å; L219-R224 HydrophobicContact CB-CG 3.82Å; L219-R224 HydrophobicContact CD2-CG 4.43Å; L219-R224 VanDerWaalsContact O-CZ 3.23Å; L219-R224 PolarHBondContact O-NE 3.16Å; L219-R224 PolarHBondContact O-NH2 3.24Å; L219-I227 HydrophobicContact CD2-CD1 3.52Å; L219-I227 HydrophobicContact CD2-CG1 4.49Å
220T83.1Confident71.3Confident78 Ų78117.8 Ų117.848%0.47959%0.591SS.*  trans-62.6155.6170.961.80000110.5Q218 E222 E223 R224Q218-T220 PolarHBondContact O-N 3.25Å; T220-E222 PolarHBondContact O-N 2.92Å; T220-E223 WeakPolarHBondContact CB-OE2 3.47Å; T220-E223 PolarHBondContact N-OE2 3.35Å; T220-E223 PolarHBondContact O-N 2.95Å; T220-E223 VanDerWaalsContact O-N 3.13Å; T220-E223 VanDerWaalsContact OG1-CD 3.27Å; T220-E223 VanDerWaalsContact OG1-CG 3.27Å; T220-E223 WeakPolarHBondContact OG1-CG 3.34Å; T220-E223 PolarHBondContact OG1-N 3.09Å; T220-E223 PolarHBondContact OG1-OE2 3.37Å; T220-R224 WeakPolarHBondContact O-CG 3.26Å; T220-R224 PolarHBondContact O-N 3.12Å
221D80.3Confident72.8Confident109 Ų109115.3 Ų115.358%0.58358%0.583SS**Hα-helixtrans-60.7-33-176.8-61.1-34.7000111.7R224 D225D221-R224 PolarHBondContact O-N 3.07Å; D221-R224 IonicContact OD1-CZ 3.93Å; D221-R224 IonicContact OD1-NE 3.53Å; D221-R224 IonicContact OD1-NH1 3.61Å; D221-R224 PolarHBondContact OD1-NH1 2.9Å; D221-R224 IonicContact OD1-NH2 2.07Å; D221-R224 PolarHBondContact OD1-NH2 3.37Å; D221-D225 WeakPolarHBondContact O-CB 3.47Å; D221-D225 PolarHBondContact O-N 2.86Å
222E79.3Confident74.3Confident171 Ų171116.5 Ų116.580%0.79958%0.582SS**Hα-helixtrans-65.9-41.6174.7-62.3-175.6-179.800112.8T220 D225 G226T220-E222 PolarHBondContact O-N 2.92Å; E222-D225 PolarHBondContact O-N 3.38Å; E222-G226 PolarHBondContact O-N 3.47Å
223E83.2Confident75.9Confident101 Ų101110.2 Ų110.247%0.47256%0.56SS.*Hα-helixtrans-66.4-38174.2-69.1165.4122.300111.6L219 T220 G226 I227L219-E223 HydrophobicContact CB-CB 4.22Å; L219-E223 HydrophobicContact CD2-CB 3.78Å; L219-E223 HydrophobicContact CG-CB 3.8Å; T220-E223 WeakPolarHBondContact CB-OE2 3.47Å; T220-E223 PolarHBondContact N-OE2 3.35Å; T220-E223 PolarHBondContact O-N 2.95Å; T220-E223 VanDerWaalsContact O-N 3.13Å; T220-E223 VanDerWaalsContact OG1-CD 3.27Å; T220-E223 VanDerWaalsContact OG1-CG 3.27Å; T220-E223 WeakPolarHBondContact OG1-CG 3.34Å; T220-E223 PolarHBondContact OG1-N 3.09Å; T220-E223 PolarHBondContact OG1-OE2 3.37Å; E223-G226 PolarHBondContact O-N 2.95Å; E223-I227 WeakPolarHBondContact O-CG1 3.32Å; E223-I227 PolarHBondContact O-N 3.3Å
224R80.7Confident77.4Confident121 Ų121111 Ų11146%0.45755%0.552SS.*Hα-helixtrans-63-45.5173.7-63.3-174-140.1132.917.9110.6L219 T220 D221 G226 I227 M228L219-R224 HydrophobicContact CB-CG 3.82Å; L219-R224 HydrophobicContact CD2-CG 4.43Å; L219-R224 VanDerWaalsContact O-CZ 3.23Å; L219-R224 PolarHBondContact O-NE 3.16Å; L219-R224 PolarHBondContact O-NH2 3.24Å; T220-R224 WeakPolarHBondContact O-CG 3.26Å; T220-R224 PolarHBondContact O-N 3.12Å; D221-R224 PolarHBondContact O-N 3.07Å; D221-R224 IonicContact OD1-CZ 3.93Å; D221-R224 IonicContact OD1-NE 3.53Å; D221-R224 IonicContact OD1-NH1 3.61Å; D221-R224 PolarHBondContact OD1-NH1 2.9Å; D221-R224 IonicContact OD1-NH2 2.07Å; D221-R224 PolarHBondContact OD1-NH2 3.37Å; R224-G226 VanDerWaalsContact C-N 3.29Å; R224-G226 PolarHBondContact O-N 3.09Å; R224-I227 PolarHBondContact O-N 3.45Å; R224-M228 VanDerWaalsContact O-CB 3.28Å; R224-M228 WeakPolarHBondContact O-CB 3.48Å; R224-M228 WeakPolarHBondContact O-CG 3.47Å; R224-M228 PolarHBondContact O-N 3.47Å
225D83.7Confident78.7Confident86 Ų86111.9 Ų111.946%0.4655%0.546SS..Hα-helixtrans-62.7-36176.3-117.140.6000112.3D221 E222 K229D221-D225 WeakPolarHBondContact O-CB 3.47Å; D221-D225 PolarHBondContact O-N 2.86Å; E222-D225 PolarHBondContact O-N 3.38Å; D225-K229 WeakPolarHBondContact O-CB 3.38Å; D225-K229 VanDerWaalsContact O-CD 3.23Å; D225-K229 WeakPolarHBondContact O-CD 3.4Å; D225-K229 WeakPolarHBondContact O-CG 3.38Å; D225-K229 PolarHBondContact O-N 3.06Å; D225-K229 WeakPolarHBondContact OD2-CE 3.47Å; D225-K229 IonicContact OD2-NZ 3.03Å; D225-K229 PolarHBondContact OD2-NZ 3.37Å
226G87.1Confident80.5Confident45 Ų45110.3 Ų110.346%0.46454%0.539SS..Hα-helixtrans-66.2-44.5174.100000113.2E222 E223 R224 S230E222-G226 PolarHBondContact O-N 3.47Å; E223-G226 PolarHBondContact O-N 2.95Å; R224-G226 VanDerWaalsContact C-N 3.29Å; R224-G226 PolarHBondContact O-N 3.09Å; G226-S230 PolarHBondContact O-N 3.39Å
227I85.1Confident81.8Confident80 Ų80109.6 Ų109.641%0.4153%0.526SS..Hα-helixtrans-67.8-43.9174.7-69.5-177.3000110.9L219 E223 R224 K229 S230 F233L219-I227 HydrophobicContact CD2-CD1 3.52Å; L219-I227 HydrophobicContact CD2-CG1 4.49Å; E223-I227 WeakPolarHBondContact O-CG1 3.32Å; E223-I227 PolarHBondContact O-N 3.3Å; R224-I227 PolarHBondContact O-N 3.45Å; I227-K229 PolarHBondContact O-N 3.22Å; I227-S230 WeakPolarHBondContact O-CB 3.42Å; I227-S230 PolarHBondContact O-N 3.12Å; I227-F233 HydrophobicContact CG2-CB 4.03Å; I227-F233 HydrophobicContact CG2-CD2 3.65Å; I227-F233 HydrophobicContact CG2-CE2 4.31Å; I227-F233 HydrophobicContact CG2-CG 3.88Å; I227-F233 WeakPolarHBondContact O-CB 3.33Å
228M83.4Confident82.6Confident107 Ų107106.8 Ų106.853%0.52751%0.513SS..Hα-helixtrans-60.7-28.1179.6-74.6-74.4-71.200113R224 F233 H234R224-M228 VanDerWaalsContact O-CB 3.28Å; R224-M228 WeakPolarHBondContact O-CB 3.48Å; R224-M228 WeakPolarHBondContact O-CG 3.47Å; R224-M228 PolarHBondContact O-N 3.47Å; M228-F233 HydrophobicContact SD-CD1 4.29Å; M228-F233 HydrophobicContact SD-CE1 3.48Å; M228-F233 WeakPolarHBondContact SD-CE1 3.29Å; M228-F233 HydrophobicContact SD-CZ 3.88Å; M228-H234 PolarHBondContact O-CE1 2.94Å; M228-H234 PolarHBondContact O-NE2 3.08Å; M228-H234 VanDerWaalsContact O-NE2 3.16Å
229K86.7Confident83.4Confident139 Ų139107.1 Ų107.160%0.60451%0.507SS*.THydrogen-bonded Turntrans-89.4-1.1174.4-66.4162.4-162.3158.80113.5D225 I227D225-K229 WeakPolarHBondContact O-CB 3.38Å; D225-K229 VanDerWaalsContact O-CD 3.23Å; D225-K229 WeakPolarHBondContact O-CD 3.4Å; D225-K229 WeakPolarHBondContact O-CG 3.38Å; D225-K229 PolarHBondContact O-N 3.06Å; D225-K229 WeakPolarHBondContact OD2-CE 3.47Å; D225-K229 IonicContact OD2-NZ 3.03Å; D225-K229 PolarHBondContact OD2-NZ 3.37Å; I227-K229 PolarHBondContact O-N 3.22Å
230S88.7Confident84.2Confident50 Ų50106 Ų10635%0.3550%0.504SS..  trans-80.1127.4-177.4-1730000111.6G226 I227 R232 F233 H234G226-S230 PolarHBondContact O-N 3.39Å; I227-S230 WeakPolarHBondContact O-CB 3.42Å; I227-S230 PolarHBondContact O-N 3.12Å; S230-R232 PolarHBondContact O-N 2.92Å; S230-R232 VanDerWaalsContact O-N 3.13Å; S230-R232 PolarHBondContact OG-N 2.98Å; S230-F233 WeakPolarHBondContact O-CA 3.41Å; S230-F233 WeakPolarHBondContact O-CB 3.45Å; S230-F233 PolarHBondContact O-N 2.97Å; S230-H234 PolarHBondContact O-N 3.2Å
231D84.3Confident84.3Confident100 Ų100103.7 Ų103.754%0.53549%0.492SS..Hα-helixtrans-48.6-36.7168.7-97.815.5000113.4R235D231-R235 WeakPolarHBondContact O-CB 3.45Å; D231-R235 WeakPolarHBondContact O-CD 3.48Å; D231-R235 WeakPolarHBondContact O-CG 3.45Å; D231-R235 PolarHBondContact O-N 2.81Å; D231-R235 IonicContact OD2-CZ 3.56Å; D231-R235 IonicContact OD2-NH2 3.97Å; D231-R235 PolarHBondContact OD2-NH2 2.88Å
232R85.2Confident84.2Confident190 Ų190102 Ų10272%0.71748%0.478SS*.Hα-helixtrans-67.5-38.4178.1-174.3176.7177-173.3-3110.7E158 S230 F236E158-R232 IonicContact OE1-NH1 2.77Å; E158-R232 IonicContact OE1-NH2 2.62Å; S230-R232 PolarHBondContact O-N 2.92Å; S230-R232 VanDerWaalsContact O-N 3.13Å; S230-R232 PolarHBondContact OG-N 2.98Å; R232-F236 WeakPolarHBondContact O-CB 3.43Å; R232-F236 PolarHBondContact O-N 3.23Å
233F87Confident84.3Confident61 Ų6198.2 Ų98.227%0.26846%0.462SS..Hα-helixtrans-71.1-47.9175.5-177.1-98.7000111.4I227 M228 S230 R235 F236 F237I227-F233 HydrophobicContact CG2-CB 4.03Å; I227-F233 HydrophobicContact CG2-CD2 3.65Å; I227-F233 HydrophobicContact CG2-CE2 4.31Å; I227-F233 HydrophobicContact CG2-CG 3.88Å; I227-F233 WeakPolarHBondContact O-CB 3.33Å; M228-F233 HydrophobicContact SD-CD1 4.29Å; M228-F233 HydrophobicContact SD-CE1 3.48Å; M228-F233 WeakPolarHBondContact SD-CE1 3.29Å; M228-F233 HydrophobicContact SD-CZ 3.88Å; S230-F233 WeakPolarHBondContact O-CA 3.41Å; S230-F233 WeakPolarHBondContact O-CB 3.45Å; S230-F233 PolarHBondContact O-N 2.97Å; F233-R235 PolarHBondContact O-N 3.24Å; F233-F236 PolarHBondContact O-N 2.94Å; F233-F236 VanDerWaalsContact O-N 3.13Å; F233-F237 HydrophobicContact CE1-CB 4.27Å; F233-F237 HydrophobicContact CE1-CD2 4.23Å; F233-F237 HydrophobicContact CE1-CG 4.44Å; F233-F237 HydrophobicContact CZ-CD2 4.08Å; F233-F237 WeakPolarHBondContact O-CB 3.49Å; F233-F237 PolarHBondContact O-N 3.44Å
234H83.8Confident84.3Confident89 Ų8998.2 Ų98.241%0.41246%0.464SS..Hα-helixtrans-56.2-47.8176.5-75.5-53.7000112.2M228 S230 F236 F237 D238M228-H234 PolarHBondContact O-CE1 2.94Å; M228-H234 PolarHBondContact O-NE2 3.08Å; M228-H234 VanDerWaalsContact O-NE2 3.16Å; S230-H234 PolarHBondContact O-N 3.2Å; H234-F236 VanDerWaalsContact C-N 3.3Å; H234-F236 PolarHBondContact O-N 2.84Å; H234-F237 PolarHBondContact O-N 2.91Å; H234-D238 WeakPolarHBondContact O-CB 3.5Å; H234-D238 PolarHBondContact O-N 3.16Å
235R81.1Confident84.3Confident144 Ų14495.2 Ų95.254%0.54346%0.456SS..Hα-helixtrans-62.8-34.4177.3-67.2169.1-154.2177.78.4113D231 F233 R239D231-R235 WeakPolarHBondContact O-CB 3.45Å; D231-R235 WeakPolarHBondContact O-CD 3.48Å; D231-R235 WeakPolarHBondContact O-CG 3.45Å; D231-R235 PolarHBondContact O-N 2.81Å; D231-R235 IonicContact OD2-CZ 3.56Å; D231-R235 IonicContact OD2-NH2 3.97Å; D231-R235 PolarHBondContact OD2-NH2 2.88Å; F233-R235 PolarHBondContact O-N 3.24Å; R235-R239 WeakPolarHBondContact O-CB 3.22Å; R235-R239 PolarHBondContact O-N 3.16Å
236F86.5Confident83.9Confident142 Ų14294.2 Ų94.262%0.62345%0.445SS*.Hα-helixtrans-72-44.6174.5179.1-96000111.6R232 F233 H234 R239 A240R232-F236 WeakPolarHBondContact O-CB 3.43Å; R232-F236 PolarHBondContact O-N 3.23Å; F233-F236 PolarHBondContact O-N 2.94Å; F233-F236 VanDerWaalsContact O-N 3.13Å; H234-F236 VanDerWaalsContact C-N 3.3Å; H234-F236 PolarHBondContact O-N 2.84Å; F236-R239 PolarHBondContact O-N 3.45Å; F236-A240 HydrophobicContact CE1-CB 4.46Å; F236-A240 WeakPolarHBondContact O-CB 3.37Å; F236-A240 PolarHBondContact O-N 3.22Å
237F87.4Confident83.3Confident115 Ų11595.4 Ų95.450%0.50445%0.45SS..Hα-helixtrans-63.7-45.2179.5-171.4-90.3000111.5F233 H234 R239 A240 S241F233-F237 HydrophobicContact CE1-CB 4.27Å; F233-F237 HydrophobicContact CE1-CD2 4.23Å; F233-F237 HydrophobicContact CE1-CG 4.44Å; F233-F237 HydrophobicContact CZ-CD2 4.08Å; F233-F237 WeakPolarHBondContact O-CB 3.49Å; F233-F237 PolarHBondContact O-N 3.44Å; H234-F237 PolarHBondContact O-N 2.91Å; F237-R239 VanDerWaalsContact C-N 3.32Å; F237-R239 PolarHBondContact O-N 3.21Å; F237-A240 PolarHBondContact O-N 3.14Å; F237-S241 WeakPolarHBondContact O-CB 3.44Å; F237-S241 PolarHBondContact O-N 2.8Å; F237-S241 PolarHBondContact O-OG 2.76Å; F237-S241 VanDerWaalsContact O-OG 3.04Å
238D82.6Confident82.8Confident87 Ų8798.3 Ų98.347%0.46547%0.466SS..Hα-helixtrans-61.3-38.7174.3-75.6-9.9000112H234 S241 R242H234-D238 WeakPolarHBondContact O-CB 3.5Å; H234-D238 PolarHBondContact O-N 3.16Å; D238-S241 WeakPolarHBondContact CA-OG 3.31Å; D238-S241 PolarHBondContact O-OG 2.67Å; D238-S241 VanDerWaalsContact O-OG 3.12Å; D238-R242 WeakPolarHBondContact O-CB 3.47Å; D238-R242 WeakPolarHBondContact O-CD 3.39Å; D238-R242 WeakPolarHBondContact O-CG 3.49Å; D238-R242 PolarHBondContact O-N 2.69Å
239R82.3Confident82Confident181 Ų18194.5 Ų94.568%0.68345%0.448SS*.Hα-helixtrans-69.5-40.8175.2-177.4176.3176.5176.7-0.9111.7R235 F236 F237 L243R235-R239 WeakPolarHBondContact O-CB 3.22Å; R235-R239 PolarHBondContact O-N 3.16Å; F236-R239 PolarHBondContact O-N 3.45Å; F237-R239 VanDerWaalsContact C-N 3.32Å; F237-R239 PolarHBondContact O-N 3.21Å; R239-L243 HydrophobicContact CG-CD1 4.21Å; R239-L243 VanDerWaalsContact O-CG 3.28Å; R239-L243 WeakPolarHBondContact O-CG 3.14Å; R239-L243 PolarHBondContact O-N 3.33Å
240A87.2Confident80.9Confident29 Ų2994.2 Ų94.224%0.2445%0.449CS..Hα-helixtrans-70.3-44.4-179.700000111.8F236 F237 L243 I244F236-A240 HydrophobicContact CE1-CB 4.46Å; F236-A240 WeakPolarHBondContact O-CB 3.37Å; F236-A240 PolarHBondContact O-N 3.22Å; F237-A240 PolarHBondContact O-N 3.14Å; A240-L243 PolarHBondContact O-N 3.29Å; A240-I244 VanDerWaalsContact O-CG1 3.29Å; A240-I244 WeakPolarHBondContact O-CG1 3.18Å; A240-I244 PolarHBondContact O-N 3.2Å
241S85.1Confident79.5Confident31 Ų3197.9 Ų97.922%0.21747%0.472CS..Hα-helixtrans-61.1-46.4177.362.70000111.2F237 D238 L243 I244 E245F237-S241 WeakPolarHBondContact O-CB 3.44Å; F237-S241 PolarHBondContact O-N 2.8Å; F237-S241 PolarHBondContact O-OG 2.76Å; F237-S241 VanDerWaalsContact O-OG 3.04Å; D238-S241 WeakPolarHBondContact CA-OG 3.31Å; D238-S241 PolarHBondContact O-OG 2.67Å; D238-S241 VanDerWaalsContact O-OG 3.12Å; S241-L243 VanDerWaalsContact C-N 3.31Å; S241-L243 PolarHBondContact O-N 3.13Å; S241-I244 PolarHBondContact O-N 3.28Å; S241-E245 WeakPolarHBondContact O-CB 3.28Å; S241-E245 WeakPolarHBondContact O-CG 3.17Å; S241-E245 PolarHBondContact O-N 2.75Å
242R78.5Confident78.2Confident74 Ų7496.7 Ų96.728%0.27947%0.471SS..Hα-helixtrans-57.3-39173-73.4167.7-178-124.4-12.9113.6D238 R246 F330 E336 Y337D238-R242 WeakPolarHBondContact O-CB 3.47Å; D238-R242 WeakPolarHBondContact O-CD 3.39Å; D238-R242 WeakPolarHBondContact O-CG 3.49Å; D238-R242 PolarHBondContact O-N 2.69Å; R242-R246 VanDerWaalsContact O-CG 3.32Å; R242-R246 WeakPolarHBondContact O-CG 3.45Å; R242-R246 PolarHBondContact O-N 2.89Å; R242-F330 HydrophobicContact CB-CZ 4.06Å; R242-F330 HydrophobicContact CG-CZ 4.18Å; R242-F330 WeakPolarHBondContact O-CE1 3.43Å; R242-E336 PolarHBondContact NH1-O 3.49Å; R242-E336 PolarHBondContact NH2-O 2.55Å; R242-Y337 VanDerWaalsContact NH1-CE1 3.25Å
243L81.4Confident76.9Confident91 Ų9191.6 Ų91.648%0.47646%0.458SS..Hα-helixtrans-71.9-38177.8-73169.5000111.9R239 A240 S241 A247R239-L243 HydrophobicContact CG-CD1 4.21Å; R239-L243 VanDerWaalsContact O-CG 3.28Å; R239-L243 WeakPolarHBondContact O-CG 3.14Å; R239-L243 PolarHBondContact O-N 3.33Å; A240-L243 PolarHBondContact O-N 3.29Å; S241-L243 VanDerWaalsContact C-N 3.31Å; S241-L243 PolarHBondContact O-N 3.13Å; L243-A247 PolarHBondContact O-N 3.17Å
244I83.4Confident75.7Confident101 Ų10196.7 Ų96.752%0.51849%0.485SS..Hα-helixtrans-67-45.7174.6-68.1162.8000110.5A240 S241 R246 A247 L248A240-I244 VanDerWaalsContact O-CG1 3.29Å; A240-I244 WeakPolarHBondContact O-CG1 3.18Å; A240-I244 PolarHBondContact O-N 3.2Å; S241-I244 PolarHBondContact O-N 3.28Å; I244-R246 VanDerWaalsContact C-N 3.31Å; I244-R246 PolarHBondContact O-N 2.83Å; I244-A247 PolarHBondContact O-N 3.12Å; I244-L248 HydrophobicContact CG2-CD1 3.82Å; I244-L248 HydrophobicContact CG2-CG 4.26Å; I244-L248 WeakPolarHBondContact O-CG 3.19Å; I244-L248 PolarHBondContact O-N 3.03Å
245E79.4Confident74.9Confident58 Ų58100.9 Ų100.927%0.27150%0.502SS..Hα-helixtrans-62.2-35.4179.4-75.1179.5162.400112.6S241 F330 K332S241-E245 WeakPolarHBondContact O-CB 3.28Å; S241-E245 WeakPolarHBondContact O-CG 3.17Å; S241-E245 PolarHBondContact O-N 2.75Å; E245-F330 HydrophobicContact CB-CD1 3.94Å; E245-F330 HydrophobicContact CB-CE1 3.69Å; E245-K332 IonicContact OE1-NZ 3.84Å; E245-K332 PolarHBondContact OE1-NZ 2.98Å
246R76Confident74.2Confident65 Ų6598.4 Ų98.425%0.24550%0.498CS..Hα-helixtrans-66.5-37.9170.3-73.6169.9178.3173.7-2.7113.3R242 I244 L248 N327 K329 F330 E336R242-R246 VanDerWaalsContact O-CG 3.32Å; R242-R246 WeakPolarHBondContact O-CG 3.45Å; R242-R246 PolarHBondContact O-N 2.89Å; I244-R246 VanDerWaalsContact C-N 3.31Å; I244-R246 PolarHBondContact O-N 2.83Å; R246-L248 VanDerWaalsContact C-N 3.31Å; R246-N327 PolarHBondContact NE-ND2 3.43Å; R246-N327 PolarHBondContact NH2-ND2 3.32Å; R246-K329 HydrophobicContact CB-CB 4.5Å; R246-K329 HydrophobicContact CG-CB 4.27Å; R246-F330 HydrophobicContact CG-CD1 4.19Å; R246-F330 HydrophobicContact CG-CE1 3.6Å; R246-F330 HydrophobicContact CG-CZ 3.9Å; R246-E336 IonicContact CZ-OE1 2.67Å; R246-E336 IonicContact CZ-OE2 2.67Å; R246-E336 IonicContact NE-OE2 3.32Å; R246-E336 IonicContact NH2-OE1 2.64Å; R246-E336 PolarHBondContact NH2-OE1 2.82Å; R246-E336 IonicContact NH2-OE2 2.67Å; R246-E336 PolarHBondContact NH2-OE2 2.77Å
247A75.2Confident73.4Confident69 Ų6997.4 Ų97.457%0.5750%0.5SS*.Hα-helixtrans-75.8-20.5-179.700000112.8L243 I244L243-A247 PolarHBondContact O-N 3.17Å; I244-A247 PolarHBondContact O-N 3.12Å
248L74Confident72.5Confident142 Ų142102.3 Ų102.374%0.74352%0.516SS*.Hα-helixtrans-82.4-16.9175.6-71.5170.6000113.8I244 R246I244-L248 HydrophobicContact CG2-CD1 3.82Å; I244-L248 HydrophobicContact CG2-CG 4.26Å; I244-L248 WeakPolarHBondContact O-CG 3.19Å; I244-L248 PolarHBondContact O-N 3.03Å; R246-L248 VanDerWaalsContact C-N 3.31Å
249D66.2Low72.1Confident26 Ų26102.3 Ų102.314%0.13952%0.523CS..SBendtrans-105.26.5-179.4-167.545.6000112.5P251 R279 Q331D249-P251 WeakPolarHBondContact O-CD 3.22Å; D249-R279 IonicContact OD1-CZ 3.67Å; D249-R279 IonicContact OD1-NH1 3.81Å; D249-R279 IonicContact OD1-NH2 2.72Å; D249-R279 PolarHBondContact OD1-NH2 2.93Å; D249-R279 IonicContact OD2-CZ 3.66Å; D249-R279 IonicContact OD2-NH1 2.67Å; D249-R279 PolarHBondContact OD2-NH1 3.38Å; D249-R279 IonicContact OD2-NH2 2.76Å; D249-R279 PolarHBondContact OD2-NH2 3Å; D249-Q331 PolarHBondContact OD2-N 2.99Å
250E64.1Low71.2Confident133 Ų13396.2 Ų96.262%0.62152%0.517SS*.  trans-72.9115.2169.2-173.2171.3170.800108.8S252E250-S252 PolarHBondContact O-N 2.83Å
251P59.7Low70Confident128 Ų12898.2 Ų98.283%0.83154%0.54SS*.  trans-79.834.9-16935.2-37.8000113.1D249 D253D249-P251 WeakPolarHBondContact O-CD 3.22Å; P251-D253 VanDerWaalsContact C-N 3.33Å; P251-D253 PolarHBondContact O-N 3Å
252S57.1Low68.7Low74 Ų74104.3 Ų104.352%0.51757%0.571SS.*  trans-84.874.3173.6-67.50000109.1E250 M254E250-S252 PolarHBondContact O-N 2.83Å; S252-M254 PolarHBondContact O-N 2.93Å
253D57.1Low67.7Low84 Ų84107.3 Ų107.345%0.44959%0.587SS.*  trans-66.598.9174.717920.3000110.5P251 F255 I256P251-D253 VanDerWaalsContact C-N 3.33Å; P251-D253 PolarHBondContact O-N 3Å; D253-F255 PolarHBondContact O-N 3.03Å; D253-F255 WeakPolarHBondContact OD1-CA 3.43Å; D253-F255 WeakPolarHBondContact OD1-CB 3.26Å; D253-F255 WeakPolarHBondContact OD1-CD2 3.28Å; D253-F255 PolarHBondContact OD1-N 3.32Å; D253-I256 HydrophobicContact CB-CD1 4.14Å; D253-I256 HydrophobicContact CB-CG1 3.88Å; D253-I256 WeakPolarHBondContact O-CD1 3.49Å; D253-I256 VanDerWaalsContact O-CG1 3.25Å; D253-I256 WeakPolarHBondContact O-CG1 3.47Å; D253-I256 PolarHBondContact O-N 3.02Å
254M62.6Low66.2Low168 Ų168109.1 Ų109.183%0.82860%0.598SS**THydrogen-bonded Turntrans-69.3-4.8176.5-65.8-179.9-74.200113S252S252-M254 PolarHBondContact O-N 2.93Å
255F66.3Low64.9Low176 Ų176109.4 Ų109.477%0.77260%0.6SS**THydrogen-bonded Turntrans-103.613.6174.7-50.4-79.3000112.8D253 D257D253-F255 PolarHBondContact O-N 3.03Å; D253-F255 WeakPolarHBondContact OD1-CA 3.43Å; D253-F255 WeakPolarHBondContact OD1-CB 3.26Å; D253-F255 WeakPolarHBondContact OD1-CD2 3.28Å; D253-F255 PolarHBondContact OD1-N 3.32Å; F255-D257 PolarHBondContact O-N 3.2Å
256I67.3Low63.6Low92 Ų92111 Ų11147%0.47261%0.614SS.*  trans-55.5109.7168.4-73.4165.4000109D253 Y258D253-I256 HydrophobicContact CB-CD1 4.14Å; D253-I256 HydrophobicContact CB-CG1 3.88Å; D253-I256 WeakPolarHBondContact O-CD1 3.49Å; D253-I256 VanDerWaalsContact O-CG1 3.25Å; D253-I256 WeakPolarHBondContact O-CG1 3.47Å; D253-I256 PolarHBondContact O-N 3.02Å; I256-Y258 HydrophobicContact CG2-CD1 4.4Å; I256-Y258 HydrophobicContact CG2-CE1 4.25Å; I256-Y258 WeakPolarHBondContact O-CD2 3.46Å; I256-Y258 PolarHBondContact O-N 2.88Å
257D67.8Low62.4Low122 Ų122109.9 Ų109.965%0.65262%0.623SS**  trans-79.191.7-175.5-147.949.6000109F255 S259 G260F255-D257 PolarHBondContact O-N 3.2Å; D257-S259 PolarHBondContact O-N 3.03Å; D257-S259 PolarHBondContact O-OG 2.81Å; D257-S259 VanDerWaalsContact OD2-CB 3.28Å; D257-S259 WeakPolarHBondContact OD2-CB 3.1Å; D257-S259 PolarHBondContact OD2-OG 3.29Å; D257-G260 PolarHBondContact O-N 3.26Å; D257-G260 VanDerWaalsContact O-N 3.17Å
258Y69.5Low61.1Low218 Ų218109.7 Ų109.786%0.85561%0.612SS**THydrogen-bonded Turntrans-58.90.8175.8-60.4-75.7000113.9I256 G260I256-Y258 HydrophobicContact CG2-CD1 4.4Å; I256-Y258 HydrophobicContact CG2-CE1 4.25Å; I256-Y258 WeakPolarHBondContact O-CD2 3.46Å; I256-Y258 PolarHBondContact O-N 2.88Å; Y258-G260 PolarHBondContact O-N 3.38Å
259S73.7Confident60.1Low86 Ų86107.8 Ų107.860%0.60161%0.606SS**THydrogen-bonded Turntrans-58.1-21.2166.1700000113.2D257 G261D257-S259 PolarHBondContact O-N 3.03Å; D257-S259 PolarHBondContact O-OG 2.81Å; D257-S259 VanDerWaalsContact OD2-CB 3.28Å; D257-S259 WeakPolarHBondContact OD2-CB 3.1Å; D257-S259 PolarHBondContact OD2-OG 3.29Å; S259-G261 VanDerWaalsContact C-N 3.27Å; S259-G261 PolarHBondContact O-N 3.29Å
260G63.1Low59.4Low54 Ų54111.8 Ų111.856%0.55762%0.624SS**  trans76.28.5172.800000114.9D257 Y258 D262D257-G260 PolarHBondContact O-N 3.26Å; D257-G260 VanDerWaalsContact O-N 3.17Å; Y258-G260 PolarHBondContact O-N 3.38Å; G260-D262 VanDerWaalsContact C-N 3.29Å; G260-D262 PolarHBondContact O-N 3.47Å
261G62.2Low58.6Low71 Ų71113.2 Ų113.273%0.73262%0.624SS**THydrogen-bonded Turntrans-68.8-22.5-178.300000115S259S259-G261 VanDerWaalsContact C-N 3.27Å; S259-G261 PolarHBondContact O-N 3.29Å
262D59.1Low58.3Low159 Ų159114.8 Ų114.885%0.8562%0.62SS**THydrogen-bonded Turntrans-11416.6-169.6-131.338.2000113.4G260 D264G260-D262 VanDerWaalsContact C-N 3.29Å; G260-D262 PolarHBondContact O-N 3.47Å; D262-D264 PolarHBondContact O-N 3.18Å
263H55.8Low58.8Low136 Ų136116.7 Ų116.763%0.6362%0.621SS**  trans-77.462.8172.5-166.4-44.3000111.1D265H263-D265 PolarHBondContact O-N 3.17Å
264D51.2Low59.7Low130 Ų130115.3 Ų115.370%0.69561%0.613SS**  trans-66.1117.7177.1-134.320.4000109.8D262 T266 G267D262-D264 PolarHBondContact O-N 3.18Å; D264-T266 PolarHBondContact O-N 2.84Å; D264-G267 PolarHBondContact O-N 2.93Å
265D54.8Low60.6Low106 Ų106107.9 Ų107.957%0.56758%0.577SS**G310 helixtrans-63.1-9.2-167.9-129.7-34.2000113.9H263 G267 N268H263-D265 PolarHBondContact O-N 3.17Å; D265-G267 PolarHBondContact O-N 3.28Å; D265-N268 PolarHBondContact O-N 2.76Å; D265-N268 PolarHBondContact OD1-ND2 3.28Å
266T53.5Low61.3Low93 Ų93106.1 Ų106.157%0.57157%0.565SS**G310 helixtrans-43-36.3172.5-43.60000113.3D264 N268 T269D264-T266 PolarHBondContact O-N 2.84Å; T266-N268 VanDerWaalsContact C-N 3.32Å; T266-N268 PolarHBondContact O-N 3.48Å; T266-T269 WeakPolarHBondContact O-CB 3.26Å; T266-T269 PolarHBondContact O-N 3.23Å; T266-T269 PolarHBondContact O-OG1 2.78Å
267G50.3Low62.1Low41 Ų41106.4 Ų106.442%0.42356%0.563SS.*G310 helixtrans-61.8-29.1178.100000115.3D264 D265 T269 Q270 R271D264-G267 PolarHBondContact O-N 2.93Å; D265-G267 PolarHBondContact O-N 3.28Å; G267-T269 PolarHBondContact O-N 3.07Å; G267-Q270 PolarHBondContact O-N 3.29Å; G267-R271 PolarHBondContact O-N 2.92Å
268N47.5Very low62.6Low64 Ų64101.9 Ų101.934%0.34255%0.545SS..Hα-helixtrans-65.8-25.1178.6-86.3-28.3000112.5D265 T266 Q270 R271 H272D265-N268 PolarHBondContact O-N 2.76Å; D265-N268 PolarHBondContact OD1-ND2 3.28Å; T266-N268 VanDerWaalsContact C-N 3.32Å; T266-N268 PolarHBondContact O-N 3.48Å; N268-Q270 VanDerWaalsContact C-N 3.32Å; N268-Q270 PolarHBondContact O-N 2.69Å; N268-R271 PolarHBondContact O-N 2.91Å; N268-R271 WeakPolarHBondContact OD1-CD 3.2Å; N268-R271 PolarHBondContact OD1-NH1 3.31Å; N268-R271 VanDerWaalsContact OD1-NH1 3.16Å; N268-H272 PolarHBondContact O-CD2 3.06Å
269T53.3Low63.2Low103 Ų10395.8 Ų95.863%0.63252%0.521SS*.Hα-helixtrans-65.7-34176.2-31.30000112.4T266 G267T266-T269 WeakPolarHBondContact O-CB 3.26Å; T266-T269 PolarHBondContact O-N 3.23Å; T266-T269 PolarHBondContact O-OG1 2.78Å; G267-T269 PolarHBondContact O-N 3.07Å
270Q51.5Low63.8Low110 Ų11093.7 Ų93.751%0.51450%0.503SS..Hα-helixtrans-81-32.8177.8-63.9-1729.700112G267 N268 H272 Q273G267-Q270 PolarHBondContact O-N 3.29Å; N268-Q270 VanDerWaalsContact C-N 3.32Å; N268-Q270 PolarHBondContact O-N 2.69Å; Q270-H272 PolarHBondContact O-N 3.07Å; Q270-H272 VanDerWaalsContact O-N 3.1Å; Q270-Q273 PolarHBondContact O-N 3.22Å
271R47.5Very low64.8Low162 Ų16291.4 Ų91.461%0.61148%0.478SS*.Hα-helixtrans-59.6-17.1174.4-77.9179.9167.9149-2.3114.6G267 N268 N610G267-R271 PolarHBondContact O-N 2.92Å; N268-R271 PolarHBondContact O-N 2.91Å; N268-R271 WeakPolarHBondContact OD1-CD 3.2Å; N268-R271 PolarHBondContact OD1-NH1 3.31Å; N268-R271 VanDerWaalsContact OD1-NH1 3.16Å; R271-N610 PolarHBondContact O-ND2 3.42Å
272H52.9Low65.9Low161 Ų16190.2 Ų90.275%0.74545%0.453SS*.THydrogen-bonded Turntrans-87.3-5.3174.5-73-45.8000114.6N268 Q270N268-H272 PolarHBondContact O-CD2 3.06Å; Q270-H272 PolarHBondContact O-N 3.07Å; Q270-H272 VanDerWaalsContact O-N 3.1Å
273Q68.1Low67.1Low114 Ų11484 Ų8453%0.53342%0.419SS..  trans-78.3124.4169.1-62.8-172.7-4.700109Q270 V275 N610Q270-Q273 PolarHBondContact O-N 3.22Å; Q273-V275 VanDerWaalsContact C-N 3.26Å; Q273-N610 PolarHBondContact O-ND2 2.96Å
274L75.8Confident68.2Low56 Ų5682.2 Ų82.229%0.29341%0.414SS..SBendtrans-72.5-24.3179.2-69.9173.7000112.4V573 N610 M613L274-V573 HydrophobicContact CB-CG2 3.55Å; L274-V573 HydrophobicContact CD1-CG2 3.81Å; L274-V573 HydrophobicContact CG-CG2 4.34Å; L274-N610 HydrophobicContact CD2-CB 4.47Å; L274-N610 WeakPolarHBondContact O-CB 3.3Å; L274-N610 PolarHBondContact O-N 3.11Å; L274-M613 HydrophobicContact CB-SD 3.83Å; L274-M613 HydrophobicContact CD1-SD 4.03Å; L274-M613 HydrophobicContact CD2-CG 4.22Å; L274-M613 HydrophobicContact CD2-SD 4.04Å; L274-M613 HydrophobicContact CG-SD 4.19Å
275V81.5Confident69.6Low11 Ų1183.4 Ų83.47%0.06741%0.409CS..EExtended strand (participates in β ladder)trans-129.8127.8171.9176.10000107.7Q273 L561 V573 F607 L609Q273-V275 VanDerWaalsContact C-N 3.26Å; V275-L561 HydrophobicContact CG2-CD1 3.31Å; V275-L561 HydrophobicContact CG2-CG 4.23Å; V275-V573 HydrophobicContact CB-CG1 4.2Å; V275-V573 HydrophobicContact CG2-CB 4.17Å; V275-V573 HydrophobicContact CG2-CG1 3.79Å; V275-V573 HydrophobicContact CG2-CG2 4.19Å; V275-F607 HydrophobicContact CG1-CB 3.95Å; V275-F607 HydrophobicContact CG1-CD1 3.58Å; V275-F607 HydrophobicContact CG1-CE1 4.49Å; V275-F607 HydrophobicContact CG1-CG 4.11Å; V275-L609 HydrophobicContact CG2-CD2 3.86Å
276R82.1Confident70.8Confident139 Ų13979.8 Ų79.853%0.52539%0.387SS..EExtended strand (participates in β ladder)trans-107.5138.2170.2176.1180-177.8170.24108.9G278 F607 D608R276-G278 PolarHBondContact O-N 3.2Å; R276-F607 CarbonylContact O-C 3.59Å; R276-F607 WeakPolarHBondContact O-CA 3.45Å; R276-D608 HydrophobicContact CB-CB 4.33Å; R276-D608 PolarHBondContact N-O 2.77Å; R276-D608 PolarHBondContact O-N 2.91Å
277F82.4Confident72Confident98 Ų9875.4 Ų75.443%0.4336%0.36SS..EExtended strand (participates in β ladder)trans-73.5121.9167.3177.3-90.8000109.1D280 H605 F607F277-D280 VanDerWaalsContact CE2-OD1 3.3Å; F277-D280 WeakPolarHBondContact CE2-OD1 3.48Å; F277-D280 WeakPolarHBondContact CZ-OD1 3.43Å; F277-H605 AromaticContact CE2-ND1 3.99Å; F277-F607 HydrophobicContact CB-CD1 4.41Å; F277-F607 HydrophobicContact CB-CE1 4.12Å; F277-F607 HydrophobicContact CD2-CD1 4.47Å; F277-F607 AromaticContact CD2-CE1 3.73Å; F277-F607 HydrophobicContact CD2-CE1 3.73Å; F277-F607 AromaticContact CD2-CZ 3.89Å; F277-F607 HydrophobicContact CD2-CZ 3.89Å; F277-F607 HydrophobicContact CG-CE1 4.42Å
278G79.9Confident73.4Confident27 Ų2779.2 Ų79.228%0.27836%0.362SS..EExtended strand (participates in β ladder)trans-96-86.7-172.200000113R276 M606R276-G278 PolarHBondContact O-N 3.2Å; G278-M606 WeakPolarHBondContact CA-O 3.48Å; G278-M606 PolarHBondContact N-O 3.11Å
279R80.9Confident75Confident90 Ų9082.1 Ų82.134%0.3437%0.368SS..EExtended strand (participates in β ladder)trans-136.9145.6-175.1-65.9-177.2175.8-163.7-6.2111.1D249 L328 F330 M606D249-R279 IonicContact OD1-CZ 3.67Å; D249-R279 IonicContact OD1-NH1 3.81Å; D249-R279 IonicContact OD1-NH2 2.72Å; D249-R279 PolarHBondContact OD1-NH2 2.93Å; D249-R279 IonicContact OD2-CZ 3.66Å; D249-R279 IonicContact OD2-NH1 2.67Å; D249-R279 PolarHBondContact OD2-NH1 3.38Å; D249-R279 IonicContact OD2-NH2 2.76Å; D249-R279 PolarHBondContact OD2-NH2 3Å; R279-L328 PolarHBondContact NH1-O 3.3Å; R279-F330 PolarHBondContact NH1-O 2.85Å; R279-M606 PolarHBondContact N-O 2.85Å; R279-M606 WeakPolarHBondContact O-CA 3.43Å; R279-M606 WeakPolarHBondContact O-CB 3.42Å; R279-M606 PolarHBondContact O-N 2.87Å
280D85.7Confident76.6Confident43 Ų4377.4 Ų77.423%0.2334%0.339CS..EExtended strand (participates in β ladder)trans-103.4128.4170.8-87.910.5000110.6F277 T333 H605F277-D280 VanDerWaalsContact CE2-OD1 3.3Å; F277-D280 WeakPolarHBondContact CE2-OD1 3.48Å; F277-D280 WeakPolarHBondContact CZ-OD1 3.43Å; D280-T333 WeakPolarHBondContact O-CG2 3.37Å; D280-H605 IonicContact OD1-CE1 2.69Å; D280-H605 IonicContact OD1-CG 2.72Å; D280-H605 IonicContact OD1-ND1 2.92Å; D280-H605 PolarHBondContact OD1-ND1 2.94Å; D280-H605 IonicContact OD2-CE1 2.7Å; D280-H605 PolarHBondContact OD2-CE1 2.8Å; D280-H605 IonicContact OD2-ND1 2.91Å; D280-H605 PolarHBondContact OD2-ND1 2.99Å
281F85.2Confident78.4Confident5 Ų575.3 Ų75.32%0.02233%0.331CS..EExtended strand (participates in β ladder)trans-94.4115.7168.2-63.3-72.7000110.2L305 W326 L328 R603 I604 M606F281-L305 HydrophobicContact CD2-CD2 4.39Å; F281-L305 HydrophobicContact CE2-CD2 4.44Å; F281-W326 HydrophobicContact CB-CD2 3.64Å; F281-W326 HydrophobicContact CB-CE3 3.8Å; F281-W326 HydrophobicContact CB-CG 4.08Å; F281-W326 HydrophobicContact CB-CH2 4.18Å; F281-W326 HydrophobicContact CB-CZ2 4.07Å; F281-W326 HydrophobicContact CB-CZ3 4.06Å; F281-W326 HydrophobicContact CD1-CB 4Å; F281-W326 AromaticContact CD1-CD2 3.88Å; F281-W326 HydrophobicContact CD1-CD2 3.88Å; F281-W326 AromaticContact CD1-CE3 3.51Å; F281-W326 HydrophobicContact CD1-CE3 3.51Å; F281-W326 HydrophobicContact CD1-CG 4.12Å; F281-W326 HydrophobicContact CD1-CZ3 4.17Å; F281-W326 HydrophobicContact CD2-CB 4.44Å; F281-W326 HydrophobicContact CE1-CB 4.2Å; F281-W326 HydrophobicContact CE1-CE3 4.44Å; F281-W326 HydrophobicContact CG-CB 4.12Å; F281-W326 AromaticContact CG-CD2 3.89Å; F281-W326 HydrophobicContact CG-CD2 3.89Å; F281-W326 AromaticContact CG-CE3 3.95Å; F281-W326 HydrophobicContact CG-CE3 3.95Å; F281-W326 AromaticContact CG-CG 3.98Å; F281-W326 HydrophobicContact CG-CG 3.98Å; F281-L328 HydrophobicContact CE2-CD2 4.14Å; F281-L328 HydrophobicContact CZ-CD2 4.04Å; F281-R603 WeakPolarHBondContact O-CA 3.32Å; F281-I604 HydrophobicContact CB-CB 4.32Å; F281-I604 PolarHBondContact N-O 2.74Å; F281-I604 PolarHBondContact O-N 3.45Å; F281-M606 HydrophobicContact CE2-CE 4.05Å
282F85.8Confident80.5Confident47 Ų4767.6 Ų67.621%0.20630%0.302CS..  trans-151.6124.8177.7-177.3-102000111.5D284 S287 R288 T333 R603F282-D284 HydrophobicContact CE1-CB 4.28Å; F282-S287 VanDerWaalsContact CD2-OG 3.24Å; F282-S287 WeakPolarHBondContact CD2-OG 3.44Å; F282-R288 HydrophobicContact CE2-CB 4.29Å; F282-R288 HydrophobicContact CZ-CB 3.93Å; F282-R288 HydrophobicContact CZ-CG 4.33Å; F282-T333 WeakPolarHBondContact O-CB 3.26Å; F282-T333 PolarHBondContact O-OG1 3.46Å; F282-R603 HydrophobicContact CB-CG 4.24Å; F282-R603 HydrophobicContact CD2-CG 3.61Å; F282-R603 HydrophobicContact CE2-CG 4.33Å; F282-R603 HydrophobicContact CG-CG 4.19Å
283D84.2Confident82.4Confident28 Ų2860.9 Ų60.915%0.1527%0.272CS..  trans-114.3118.3171.9-177.9-42.8000108.9R285 W286 S287 R288 W326 P335D283-R285 PolarHBondContact O-N 2.97Å; D283-R285 VanDerWaalsContact O-N 3.16Å; D283-R285 WeakPolarHBondContact OD1-CA 3.44Å; D283-R285 WeakPolarHBondContact OD1-CB 3.36Å; D283-R285 PolarHBondContact OD1-N 3.11Å; D283-W286 PolarHBondContact O-N 3.47Å; D283-W286 PolarHBondContact OD1-N 2.86Å; D283-W286 VanDerWaalsContact OD1-N 3.13Å; D283-S287 PolarHBondContact N-OG 2.86Å; D283-S287 PolarHBondContact O-N 2.83Å; D283-S287 PolarHBondContact O-OG 2.87Å; D283-R288 PolarHBondContact O-N 2.83Å; D283-W326 HydrophobicContact CB-CH2 3.95Å; D283-P335 WeakPolarHBondContact OD2-CD 3.28Å
284D78.4Confident83.5Confident98 Ų9856 Ų5652%0.52425%0.252SS..THydrogen-bonded Turntrans-59.9-24-176.1-17052.6000113.4F282 R288F282-D284 HydrophobicContact CE1-CB 4.28Å; D284-R288 VanDerWaalsContact O-CB 3.25Å; D284-R288 WeakPolarHBondContact O-CB 3.42Å; D284-R288 WeakPolarHBondContact O-CD 3.25Å; D284-R288 VanDerWaalsContact OD1-CD 3.31Å; D284-R288 WeakPolarHBondContact OD1-CD 3.5Å; D284-R288 IonicContact OD1-CZ 2.91Å; D284-R288 IonicContact OD1-NE 3.63Å; D284-R288 IonicContact OD1-NH1 3.95Å; D284-R288 PolarHBondContact OD1-NH1 3.28Å; D284-R288 IonicContact OD2-NH1 3.22Å
285R79.5Confident84.4Confident156 Ų15653.8 Ų53.859%0.58924%0.24SC*.THydrogen-bonded Turntrans-88.5-51.7175.6-178.9177179.5172.33.7112.3D283 D318D283-R285 PolarHBondContact O-N 2.97Å; D283-R285 VanDerWaalsContact O-N 3.16Å; D283-R285 WeakPolarHBondContact OD1-CA 3.44Å; D283-R285 WeakPolarHBondContact OD1-CB 3.36Å; D283-R285 PolarHBondContact OD1-N 3.11Å; R285-D318 IonicContact NH2-OD1 3.8Å
286W80.1Confident85Confident30 Ų3053.6 Ų53.611%0.11424%0.238CC..THydrogen-bonded Turntrans-94.2-23.9-165.7-64.5108.1000114.8D283 R290 P319 V322 L324 I338D283-W286 PolarHBondContact O-N 3.47Å; D283-W286 PolarHBondContact OD1-N 2.86Å; D283-W286 VanDerWaalsContact OD1-N 3.13Å; W286-R290 VanDerWaalsContact O-CD 3.29Å; W286-R290 WeakPolarHBondContact O-CD 3.34Å; W286-R290 PolarHBondContact O-NE 2.89Å; W286-P319 HydrophobicContact CZ3-CG 4.25Å; W286-V322 HydrophobicContact CE3-CG2 4.31Å; W286-L324 HydrophobicContact CB-CD1 3.98Å; W286-L324 HydrophobicContact CB-CD2 4.06Å; W286-I338 HydrophobicContact CD2-CG2 3.86Å; W286-I338 HydrophobicContact CE3-CG2 4.19Å; W286-I338 HydrophobicContact CG-CG2 4.23Å; W286-I338 HydrophobicContact CZ2-CG2 4.3Å
287S78.6Confident85.5Confident0 Ų047.7 Ų47.70%022%0.216CC..THydrogen-bonded Turntrans-106.8-30.8-174.870.20000113.8F282 D283 R289 R290 G602F282-S287 VanDerWaalsContact CD2-OG 3.24Å; F282-S287 WeakPolarHBondContact CD2-OG 3.44Å; D283-S287 PolarHBondContact N-OG 2.86Å; D283-S287 PolarHBondContact O-N 2.83Å; D283-S287 PolarHBondContact O-OG 2.87Å; S287-R289 PolarHBondContact O-N 2.82Å; S287-R290 WeakPolarHBondContact O-CB 3.35Å; S287-R290 PolarHBondContact O-N 2.88Å; S287-G602 WeakPolarHBondContact CB-O 3.31Å; S287-G602 WeakPolarHBondContact O-CA 3.48Å
288R79.7Confident85.9Confident121 Ų12143.3 Ų43.346%0.45720%0.198SC..THydrogen-bonded Turntrans-47120.2-174.8179.6172.2178.2155.4-5.7113.6F282 D283 D284 R290 N312F282-R288 HydrophobicContact CE2-CB 4.29Å; F282-R288 HydrophobicContact CZ-CB 3.93Å; F282-R288 HydrophobicContact CZ-CG 4.33Å; D283-R288 PolarHBondContact O-N 2.83Å; D284-R288 VanDerWaalsContact O-CB 3.25Å; D284-R288 WeakPolarHBondContact O-CB 3.42Å; D284-R288 WeakPolarHBondContact O-CD 3.25Å; D284-R288 VanDerWaalsContact OD1-CD 3.31Å; D284-R288 WeakPolarHBondContact OD1-CD 3.5Å; D284-R288 IonicContact OD1-CZ 2.91Å; D284-R288 IonicContact OD1-NE 3.63Å; D284-R288 IonicContact OD1-NH1 3.95Å; D284-R288 PolarHBondContact OD1-NH1 3.28Å; D284-R288 IonicContact OD2-NH1 3.22Å; R288-R290 VanDerWaalsContact C-N 3.28Å; R288-R290 PolarHBondContact O-N 3.4Å; R288-N312 PolarHBondContact O-ND2 2.75Å; R288-N312 VanDerWaalsContact O-ND2 3.12Å
289R81.3Confident86.1Confident126 Ų12645.7 Ų45.748%0.47521%0.208SC..THydrogen-bonded Turntrans58.832.7177.8-68.9177.6161178.1-17.5114.3S287 E314 N601S287-R289 PolarHBondContact O-N 2.82Å; R289-E314 WeakPolarHBondContact CD-OE2 3.5Å; R289-E314 IonicContact CZ-OE1 3.4Å; R289-E314 IonicContact CZ-OE2 2.78Å; R289-E314 IonicContact NE-OE2 2.75Å; R289-E314 IonicContact NH1-OE1 3.96Å; R289-E314 PolarHBondContact NH1-OE1 2.8Å; R289-E314 IonicContact NH1-OE2 2.98Å; R289-E314 PolarHBondContact NH1-OE2 2.99Å; R289-N601 PolarHBondContact N-O 2.83Å
290R87.2Confident86.5Confident4 Ų444.8 Ų44.82%0.01521%0.209CC..  trans-114.3121.4166.3-63.6172.6-179.8-101.27109.2W286 S287 R288 Y309 H310 N312 P319 D320 G602W286-R290 VanDerWaalsContact O-CD 3.29Å; W286-R290 WeakPolarHBondContact O-CD 3.34Å; W286-R290 PolarHBondContact O-NE 2.89Å; S287-R290 WeakPolarHBondContact O-CB 3.35Å; S287-R290 PolarHBondContact O-N 2.88Å; R288-R290 VanDerWaalsContact C-N 3.28Å; R288-R290 PolarHBondContact O-N 3.4Å; R290-Y309 HydrophobicContact CB-CD1 3.88Å; R290-Y309 HydrophobicContact CB-CG 4.39Å; R290-H310 WeakPolarHBondContact CD-O 3.32Å; R290-H310 WeakPolarHBondContact CG-O 3.43Å; R290-H310 PolarHBondContact NH1-O 3.04Å; R290-N312 HydrophobicContact CG-CB 3.81Å; R290-P319 PolarHBondContact NH1-O 2.9Å; R290-P319 PolarHBondContact NH2-O 3.39Å; R290-D320 PolarHBondContact NH1-O 2.79Å; R290-G602 WeakPolarHBondContact O-CA 3.32Å; R290-G602 PolarHBondContact O-N 3.24Å
291L89.3Confident86.5Confident65 Ų6547 Ų4734%0.3422%0.217SC..  trans-59.8140172.259.5140.1000111.4T293 H310 D600L291-T293 HydrophobicContact CD1-CG2 3.95Å; L291-T293 HydrophobicContact CG-CG2 4.38Å; L291-T293 PolarHBondContact O-N 2.89Å; L291-H310 HydrophobicContact CD1-CB 4.18Å; L291-H310 HydrophobicContact CD2-CB 3.63Å; L291-H310 HydrophobicContact CG-CB 3.6Å; L291-H310 PolarHBondContact O-N 3.25Å; L291-D600 PolarHBondContact N-O 3.18Å
292V92.5Very high86.5Confident0 Ų049.4 Ų49.40%023%0.233CC..EExtended strand (participates in β ladder)trans-81.8108.8175.7-176.10000108.9L295 A308 Y309 N584 D599 I604V292-L295 HydrophobicContact CG1-CD2 3.81Å; V292-L295 HydrophobicContact CG1-CG 4.14Å; V292-A308 CarbonylContact C-O 3.56Å; V292-A308 WeakPolarHBondContact CA-O 3.48Å; V292-Y309 HydrophobicContact CG2-CD1 4.23Å; V292-Y309 HydrophobicContact CG2-CE1 3.76Å; V292-N584 VanDerWaalsContact O-CB 3.28Å; V292-N584 WeakPolarHBondContact O-CB 3.31Å; V292-D599 PolarHBondContact N-O 3.42Å; V292-I604 HydrophobicContact CG1-CD1 4.42Å; V292-I604 HydrophobicContact CG1-CG1 4.3Å; V292-I604 HydrophobicContact CG2-CG1 4.04Å
293T91.8Very high86.6Confident20 Ų2048.7 Ų48.712%0.12323%0.231CC..EExtended strand (participates in β ladder)trans-86-33.1-172.552.20000113.3L291 A308 H310 V345 K585L291-T293 HydrophobicContact CD1-CG2 3.95Å; L291-T293 HydrophobicContact CG-CG2 4.38Å; L291-T293 PolarHBondContact O-N 2.89Å; T293-A308 PolarHBondContact N-O 3.27Å; T293-A308 WeakPolarHBondContact OG1-CB 3.41Å; T293-A308 PolarHBondContact OG1-O 3.01Å; T293-H310 HydrophobicContact CG2-CB 3.84Å; T293-V345 WeakPolarHBondContact CB-O 3.41Å; T293-V345 WeakPolarHBondContact CG2-O 3.24Å; T293-V345 PolarHBondContact OG1-O 3.03Å; T293-K585 WeakPolarHBondContact O-CG 3.26Å
294A92.3Very high86.9Confident13 Ų1347.9 Ų47.911%0.10723%0.226CC..EExtended strand (participates in β ladder)trans-150.6151.2177.200000112A308A294-A308 HydrophobicContact CB-CB 4.07Å; A294-A308 PolarHBondContact O-N 2.82Å
295L94Very high87.6Confident8 Ų843.2 Ų43.24%0.04220%0.201CC..EExtended strand (participates in β ladder)trans-123.9138.2171.9-67175000109.5V292 L305 L306 K585 R587 A596 I604V292-L295 HydrophobicContact CG1-CD2 3.81Å; V292-L295 HydrophobicContact CG1-CG 4.14Å; L295-L305 HydrophobicContact CD2-CD1 4.45Å; L295-L306 WeakPolarHBondContact CA-O 3.43Å; L295-K585 HydrophobicContact CD1-CB 4.3Å; L295-K585 HydrophobicContact CG-CB 4.33Å; L295-R587 HydrophobicContact CB-CB 4.24Å; L295-R587 WeakPolarHBondContact O-CD 3.22Å; L295-R587 PolarHBondContact O-NH1 2.79Å; L295-A596 HydrophobicContact CD1-CB 3.94Å; L295-I604 HydrophobicContact CD1-CG2 4.47Å; L295-I604 HydrophobicContact CD2-CD1 3.59Å; L295-I604 HydrophobicContact CD2-CG1 4.01Å; L295-I604 HydrophobicContact CD2-CG2 3.97Å
296D93.5Very high88.3Confident7 Ų735.9 Ų35.94%0.03717%0.174CC..EExtended strand (participates in β ladder)trans-140.7145.2169.9-162.912.8000112.2L306 T349 F350 R587D296-L306 HydrophobicContact CB-CB 4.29Å; D296-L306 HydrophobicContact CB-CD2 4.28Å; D296-L306 PolarHBondContact N-O 3.27Å; D296-L306 PolarHBondContact O-N 3.08Å; D296-T349 WeakPolarHBondContact OD2-CA 3.4Å; D296-T349 VanDerWaalsContact OD2-CB 3.27Å; D296-T349 WeakPolarHBondContact OD2-CB 3.47Å; D296-T349 PolarHBondContact OD2-OG1 2.89Å; D296-F350 HydrophobicContact CB-CD2 4.27Å; D296-F350 WeakPolarHBondContact O-CE2 3.34Å; D296-F350 PolarHBondContact OD2-N 3.42Å; D296-R587 VanDerWaalsContact CG-NH1 3.33Å; D296-R587 IonicContact OD1-CZ 3.61Å; D296-R587 IonicContact OD1-NE 2.73Å; D296-R587 IonicContact OD1-NH1 3.9Å; D296-R587 PolarHBondContact OD1-NH1 3.12Å; D296-R587 IonicContact OD1-NH2 2.71Å; D296-R587 PolarHBondContact OD1-NH2 3.34Å
297W92.7Very high88.9Confident15 Ų1534.4 Ų34.46%0.05717%0.168CC..EExtended strand (participates in β ladder)trans-103.6132.3176.8-73.1108.1000109.3P299 L305 L328 R587 F588 H589 A596 M606W297-P299 WeakPolarHBondContact O-CD 3.42Å; W297-L305 HydrophobicContact CD2-CD1 3.79Å; W297-L305 HydrophobicContact CE3-CB 3.9Å; W297-L305 HydrophobicContact CE3-CD1 4.02Å; W297-L305 HydrophobicContact CG-CD1 4.36Å; W297-L305 HydrophobicContact CH2-CB 4.3Å; W297-L305 HydrophobicContact CH2-CD1 4.34Å; W297-L305 HydrophobicContact CH2-CD2 4.37Å; W297-L305 HydrophobicContact CZ2-CD1 4.08Å; W297-L305 HydrophobicContact CZ3-CB 3.78Å; W297-L305 HydrophobicContact CZ3-CD1 4.3Å; W297-L305 HydrophobicContact CZ3-CG 4.47Å; W297-L328 HydrophobicContact CH2-CD1 3.98Å; W297-L328 HydrophobicContact CH2-CD2 4.09Å; W297-L328 HydrophobicContact CH2-CG 4.27Å; W297-L328 HydrophobicContact CZ3-CD1 3.88Å; W297-L328 HydrophobicContact CZ3-CD2 4.38Å; W297-L328 HydrophobicContact CZ3-CG 4.12Å; W297-R587 PolarHBondContact NE1-O 2.78Å; W297-F588 PolarHBondContact NE1-O 2.8Å; W297-H589 HydrophobicContact CD2-CB 4.33Å; W297-H589 AromaticContact CD2-CD2 3.79Å; W297-H589 AromaticContact CE3-CD2 3.55Å; W297-H589 HydrophobicContact CH2-CB 4.2Å; W297-H589 HydrophobicContact CZ2-CB 3.78Å; W297-H589 AromaticContact CZ3-CD2 3.66Å; W297-A596 HydrophobicContact CZ2-CB 3.79Å; W297-M606 HydrophobicContact CH2-CE 3.49Å; W297-M606 VanDerWaalsContact CH2-CE 3.49Å; W297-M606 HydrophobicContact CH2-SD 3.85Å; W297-M606 HydrophobicContact CZ2-CE 3.68Å; W297-M606 HydrophobicContact CZ2-SD 3.84Å
298S91Very high89.6Confident6 Ų634.4 Ų34.44%0.04217%0.168CC..  trans-71.5124.2179.1131.70000109.8I300 F301 L304 F350S298-I300 VanDerWaalsContact C-N 3.26Å; S298-I300 PolarHBondContact O-N 2.92Å; S298-F301 WeakPolarHBondContact CB-O 3.42Å; S298-F301 CarbonylContact O-C 3.6Å; S298-F301 VanDerWaalsContact OG-C 3.31Å; S298-F301 WeakPolarHBondContact OG-CA 3.37Å; S298-F301 WeakPolarHBondContact OG-CB 3.09Å; S298-F301 PolarHBondContact OG-N 3.18Å; S298-F301 PolarHBondContact OG-O 3.26Å; S298-L304 PolarHBondContact N-O 2.94Å; S298-F350 VanDerWaalsContact CA-CD2 3.44Å; S298-F350 VanDerWaalsContact N-CD2 3.31Å
299P85.2Confident90.2Very high78 Ų7828.7 Ų28.751%0.50615%0.146SC..SBendtrans-78.5-9.5-177.330.1-33.9000113.6W297 T352W297-P299 WeakPolarHBondContact O-CD 3.42Å; P299-T352 HydrophobicContact CG-CG2 4.39Å
300I87.9Confident90.7Very high70 Ų7025.1 Ų25.136%0.35914%0.135SC..SBendtrans-100.9-38.8-179.2-60.6171000111S298 P355S298-I300 VanDerWaalsContact C-N 3.26Å; S298-I300 PolarHBondContact O-N 2.92Å; I300-P355 HydrophobicContact CB-CB 4.18Å; I300-P355 HydrophobicContact CD1-CB 3.77Å; I300-P355 HydrophobicContact CD1-CG 4.11Å; I300-P355 HydrophobicContact CG2-CB 3.94Å; I300-P355 HydrophobicContact CG2-CG 4.46Å
301F87.3Confident90.6Very high90 Ų9026 Ų2640%0.39514%0.143SC..  trans-118.294.7172.5-57.4-52.7000108.8S298 E303 L304 P355S298-F301 WeakPolarHBondContact CB-O 3.42Å; S298-F301 CarbonylContact O-C 3.6Å; S298-F301 VanDerWaalsContact OG-C 3.31Å; S298-F301 WeakPolarHBondContact OG-CA 3.37Å; S298-F301 WeakPolarHBondContact OG-CB 3.09Å; S298-F301 PolarHBondContact OG-N 3.18Å; S298-F301 PolarHBondContact OG-O 3.26Å; F301-E303 WeakPolarHBondContact CA-OE2 3.47Å; F301-E303 PolarHBondContact O-N 3.31Å; F301-E303 VanDerWaalsContact O-N 3.16Å; F301-L304 HydrophobicContact CB-CB 4.45Å; F301-L304 HydrophobicContact CB-CD1 3.92Å; F301-L304 HydrophobicContact CB-CG 3.9Å; F301-L304 HydrophobicContact CD2-CD1 3.9Å; F301-L304 HydrophobicContact CG-CD1 4.33Å; F301-L304 PolarHBondContact O-N 3.23Å; F301-P355 HydrophobicContact CD2-CB 4.29Å; F301-P355 HydrophobicContact CE2-CB 3.71Å; F301-P355 HydrophobicContact CZ-CB 4.31Å
302P85.3Confident90.2Very high56 Ų5624.2 Ų24.236%0.36413%0.134SC..THydrogen-bonded Turntrans-58.5-27.5-176.420.6-31.5000113.1L304 H589P302-L304 PolarHBondContact O-N 3.12Å; P302-H589 WeakPolarHBondContact CB-NE2 3.39Å; P302-H589 PolarHBondContact O-NE2 3.5Å; P302-H589 VanDerWaalsContact O-NE2 3.11Å
303E87Confident89.5Confident32 Ų3231.6 Ų31.615%0.1517%0.174CC..THydrogen-bonded Turntrans-66.8-12.5176.664.7-97.7-109.600114.8F301 N327 L328 K329F301-E303 WeakPolarHBondContact CA-OE2 3.47Å; F301-E303 PolarHBondContact O-N 3.31Å; F301-E303 VanDerWaalsContact O-N 3.16Å; E303-N327 CarbonylContact O-C 3.51Å; E303-N327 VanDerWaalsContact O-CA 3.3Å; E303-N327 WeakPolarHBondContact O-CA 3.33Å; E303-L328 HydrophobicContact CB-CB 4.33Å; E303-L328 PolarHBondContact O-N 3.07Å; E303-K329 HydrophobicContact CB-CD 4.19Å; E303-K329 HydrophobicContact CB-CG 4.2Å; E303-K329 HydrophobicContact CG-CD 4.25Å; E303-K329 WeakPolarHBondContact OE1-CE 3.21Å; E303-K329 IonicContact OE1-NZ 3.8Å; E303-K329 PolarHBondContact OE1-NZ 2.7Å
304L90.7Very high88.5Confident11 Ų1136.4 Ų36.46%0.05820%0.195CC..EExtended strand (participates in β ladder)trans-98.1123.5-175.6-60.7-174.1000112.9S298 F301 P302 V325 W326 N327 F350S298-L304 PolarHBondContact N-O 2.94Å; F301-L304 HydrophobicContact CB-CB 4.45Å; F301-L304 HydrophobicContact CB-CD1 3.92Å; F301-L304 HydrophobicContact CB-CG 3.9Å; F301-L304 HydrophobicContact CD2-CD1 3.9Å; F301-L304 HydrophobicContact CG-CD1 4.33Å; F301-L304 PolarHBondContact O-N 3.23Å; P302-L304 PolarHBondContact O-N 3.12Å; L304-V325 HydrophobicContact CB-CG1 4.17Å; L304-V325 HydrophobicContact CD1-CG1 4.38Å; L304-V325 HydrophobicContact CD2-CG1 4.09Å; L304-V325 HydrophobicContact CG-CG1 4.45Å; L304-W326 WeakPolarHBondContact CA-O 3.45Å; L304-N327 HydrophobicContact CD2-CB 3.97Å; L304-N327 WeakPolarHBondContact CD2-ND2 3.37Å; L304-F350 HydrophobicContact CB-CZ 4.1Å
305L93.1Very high87.6Confident0 Ų037 Ų370%020%0.2CC..EExtended strand (participates in β ladder)trans-116.8124.3178.5174.267.6000110F281 L295 W297 V325 W326 A596 I604 M606F281-L305 HydrophobicContact CD2-CD2 4.39Å; F281-L305 HydrophobicContact CE2-CD2 4.44Å; L295-L305 HydrophobicContact CD2-CD1 4.45Å; W297-L305 HydrophobicContact CD2-CD1 3.79Å; W297-L305 HydrophobicContact CE3-CB 3.9Å; W297-L305 HydrophobicContact CE3-CD1 4.02Å; W297-L305 HydrophobicContact CG-CD1 4.36Å; W297-L305 HydrophobicContact CH2-CB 4.3Å; W297-L305 HydrophobicContact CH2-CD1 4.34Å; W297-L305 HydrophobicContact CH2-CD2 4.37Å; W297-L305 HydrophobicContact CZ2-CD1 4.08Å; W297-L305 HydrophobicContact CZ3-CB 3.78Å; W297-L305 HydrophobicContact CZ3-CD1 4.3Å; W297-L305 HydrophobicContact CZ3-CG 4.47Å; L305-V325 CarbonylContact O-C 3.56Å; L305-V325 WeakPolarHBondContact O-CA 3.4Å; L305-W326 HydrophobicContact CB-CB 4.28Å; L305-W326 PolarHBondContact N-O 2.95Å; L305-W326 PolarHBondContact O-N 3.26Å; L305-A596 HydrophobicContact CD1-CB 3.8Å; L305-A596 HydrophobicContact CD2-CB 3.88Å; L305-I604 HydrophobicContact CD2-CG2 3.86Å; L305-M606 HydrophobicContact CD2-CE 3.65Å
306L93.7Very high86.5Confident1 Ų141.9 Ų41.91%0.00523%0.232CC..EExtended strand (participates in β ladder)trans-92.7123.1174.5177.465.3000109.6L295 D296 C323 V325 A348 F350 I358L295-L306 WeakPolarHBondContact CA-O 3.43Å; D296-L306 HydrophobicContact CB-CB 4.29Å; D296-L306 HydrophobicContact CB-CD2 4.28Å; D296-L306 PolarHBondContact N-O 3.27Å; D296-L306 PolarHBondContact O-N 3.08Å; L306-C323 HydrophobicContact CD1-CB 4.07Å; L306-V325 HydrophobicContact CD1-CG2 4.05Å; L306-A348 HydrophobicContact CD2-CB 3.72Å; L306-A348 HydrophobicContact CG-CB 4.3Å; L306-F350 HydrophobicContact CB-CD2 3.95Å; L306-F350 HydrophobicContact CB-CE2 3.42Å; L306-F350 VanDerWaalsContact CB-CE2 3.42Å; L306-F350 HydrophobicContact CB-CZ 3.77Å; L306-F350 HydrophobicContact CD2-CD2 4.47Å; L306-I358 HydrophobicContact CD1-CG2 3.9Å; L306-I358 HydrophobicContact CD2-CG2 3.68Å; L306-I358 HydrophobicContact CG-CG2 4.47Å
307G93.4Very high85.5Confident0 Ų050.3 Ų50.30%027%0.271CS..EExtended strand (participates in β ladder)trans-109.3123.5166.500000110.9Y309 C323 L324G307-Y309 WeakPolarHBondContact O-CD2 3.36Å; G307-Y309 WeakPolarHBondContact O-CE2 3.22Å; G307-C323 WeakPolarHBondContact O-CA 3.13Å; G307-L324 PolarHBondContact N-O 3.32Å; G307-L324 PolarHBondContact O-N 3.12Å
308A93.6Very high84.8Confident0 Ų051.9 Ų51.90%028%0.28CS..EExtended strand (participates in β ladder)trans-94.2137.7169.900000110.6V292 T293 A294 V345 A348V292-A308 CarbonylContact C-O 3.56Å; V292-A308 WeakPolarHBondContact CA-O 3.48Å; T293-A308 PolarHBondContact N-O 3.27Å; T293-A308 WeakPolarHBondContact OG1-CB 3.41Å; T293-A308 PolarHBondContact OG1-O 3.01Å; A294-A308 HydrophobicContact CB-CB 4.07Å; A294-A308 PolarHBondContact O-N 2.82Å; A308-V345 HydrophobicContact CB-CB 4.39Å; A308-V345 HydrophobicContact CB-CG1 3.86Å; A308-A348 HydrophobicContact CB-CB 3.84Å
309Y92.7Very high84.3Confident0 Ų053.2 Ų53.20%029%0.289CS..EExtended strand (participates in β ladder)trans-125.8139.3-175.4-64.1-92.9000111.3R290 V292 G307 V322 L324 W326 G602 I604R290-Y309 HydrophobicContact CB-CD1 3.88Å; R290-Y309 HydrophobicContact CB-CG 4.39Å; V292-Y309 HydrophobicContact CG2-CD1 4.23Å; V292-Y309 HydrophobicContact CG2-CE1 3.76Å; G307-Y309 WeakPolarHBondContact O-CD2 3.36Å; G307-Y309 WeakPolarHBondContact O-CE2 3.22Å; Y309-V322 WeakPolarHBondContact CB-O 3.27Å; Y309-V322 PolarHBondContact N-O 2.92Å; Y309-V322 PolarHBondContact O-N 3.17Å; Y309-L324 HydrophobicContact CD2-CD1 4.24Å; Y309-L324 HydrophobicContact CD2-CG 4.01Å; Y309-L324 HydrophobicContact CE2-CB 3.83Å; Y309-L324 HydrophobicContact CE2-CD1 3.6Å; Y309-L324 HydrophobicContact CE2-CG 3.62Å; Y309-W326 PolarHBondContact OH-NE1 3Å; Y309-G602 WeakPolarHBondContact CE1-O 3.47Å; Y309-G602 PolarHBondContact OH-O 2.86Å; Y309-I604 WeakPolarHBondContact OH-CD1 3.4Å
310H89.8Confident84.3Confident51 Ų5153.2 Ų53.224%0.23629%0.285CS..  trans-76.8179.2174.8-156.6-98.5000112.5R290 L291 T293 D320R290-H310 WeakPolarHBondContact CD-O 3.32Å; R290-H310 WeakPolarHBondContact CG-O 3.43Å; R290-H310 PolarHBondContact NH1-O 3.04Å; L291-H310 HydrophobicContact CD1-CB 4.18Å; L291-H310 HydrophobicContact CD2-CB 3.63Å; L291-H310 HydrophobicContact CG-CB 3.6Å; L291-H310 PolarHBondContact O-N 3.25Å; T293-H310 HydrophobicContact CG2-CB 3.84Å; H310-D320 CarbonylContact C-O 3.52Å; H310-D320 VanDerWaalsContact O-O 3.06Å
311A85.5Confident84.1Confident23 Ų2349.9 Ų49.919%0.1927%0.267CS..  trans-59.4150.8168.300000111.8D320 A344A311-D320 WeakPolarHBondContact CA-O 3.41Å; A311-D320 HydrophobicContact CB-CB 4.21Å; A311-D320 PolarHBondContact N-O 3.39Å; A311-D320 VanDerWaalsContact N-O 3.07Å; A311-A344 HydrophobicContact CB-CB 4.28Å
312N81.7Confident84.3Confident27 Ų2745.6 Ų45.614%0.14425%0.249CC..  trans-109.5115.3171.6179.6-12.5000108.8R288 R290 E314 A315R288-N312 PolarHBondContact O-ND2 2.75Å; R288-N312 VanDerWaalsContact O-ND2 3.12Å; R290-N312 HydrophobicContact CG-CB 3.81Å; N312-E314 PolarHBondContact O-N 2.95Å; N312-E314 WeakPolarHBondContact OD1-CB 3.22Å; N312-E314 PolarHBondContact OD1-N 3.4Å; N312-A315 HydrophobicContact CB-CB 4.47Å; N312-A315 PolarHBondContact O-N 2.95Å
313D76.7Confident84.6Confident156 Ų15643 Ų4383%0.83423%0.231SC*.THydrogen-bonded Turntrans-66.5-22.4-178-63-32000113.5
314E72.1Confident84.8Confident120 Ų12041.4 Ų41.456%0.56122%0.224SC*.THydrogen-bonded Turntrans-84.3-18.5-179.6-60-170.3145.500113.6R289 N312 P316R289-E314 WeakPolarHBondContact CD-OE2 3.5Å; R289-E314 IonicContact CZ-OE1 3.4Å; R289-E314 IonicContact CZ-OE2 2.78Å; R289-E314 IonicContact NE-OE2 2.75Å; R289-E314 IonicContact NH1-OE1 3.96Å; R289-E314 PolarHBondContact NH1-OE1 2.8Å; R289-E314 IonicContact NH1-OE2 2.98Å; R289-E314 PolarHBondContact NH1-OE2 2.99Å; N312-E314 PolarHBondContact O-N 2.95Å; N312-E314 WeakPolarHBondContact OD1-CB 3.22Å; N312-E314 PolarHBondContact OD1-N 3.4Å; E314-P316 VanDerWaalsContact C-CD 3.46Å; E314-P316 WeakPolarHBondContact O-CD 3.09Å
315A71.8Confident84.9Confident27 Ų2741 Ų4122%0.22322%0.222CC..  trans-128.262.4-170.100000113.3N312 H317 D318N312-A315 HydrophobicContact CB-CB 4.47Å; N312-A315 PolarHBondContact O-N 2.95Å; A315-H317 PolarHBondContact O-N 3.13Å; A315-D318 PolarHBondContact O-N 3.33Å; A315-D318 VanDerWaalsContact O-N 3.07Å
316P71.2Confident84.7Confident109 Ų10941 Ų4171%0.70822%0.222SC*.THydrogen-bonded Turntrans-70.520.5-176.533.3-39.7000114.8E314E314-P316 VanDerWaalsContact C-CD 3.46Å; E314-P316 WeakPolarHBondContact O-CD 3.09Å
317H72.5Confident84.5Confident185 Ų18541 Ų4186%0.85622%0.222SC*.THydrogen-bonded Turntrans-113.1-19.7172.5-64-23.2000112.4A315A315-H317 PolarHBondContact O-N 3.13Å
318D78.4Confident84Confident48 Ų4842.8 Ų42.826%0.25723%0.231SC..SBendtrans-85153169.5-77.9-54.3000110R285 A315 D320R285-D318 IonicContact NH2-OD1 3.8Å; A315-D318 PolarHBondContact O-N 3.33Å; A315-D318 VanDerWaalsContact O-N 3.07Å; D318-D320 PolarHBondContact O-N 2.92Å
319P81.1Confident83.4Confident33 Ų3347.2 Ų47.221%0.21425%0.251CS..  trans-61.7135.6-178.723.3-33.7000112.6W286 R290 G321 V322 H340 C341W286-P319 HydrophobicContact CZ3-CG 4.25Å; R290-P319 PolarHBondContact NH1-O 2.9Å; R290-P319 PolarHBondContact NH2-O 3.39Å; P319-G321 PolarHBondContact O-N 2.92Å; P319-V322 HydrophobicContact CG-CG2 4.1Å; P319-H340 HydrophobicContact CB-CB 3.9Å; P319-H340 HydrophobicContact CG-CB 3.62Å; P319-C341 WeakPolarHBondContact CB-O 3.31Å
320D84.1Confident82.4Confident79 Ų7947.8 Ų47.842%0.42225%0.253SS..SBendtrans-50.2-54.1178.8-59.626.6000112.2R290 H310 A311 D318R290-D320 PolarHBondContact NH1-O 2.79Å; H310-D320 CarbonylContact C-O 3.52Å; H310-D320 VanDerWaalsContact O-O 3.06Å; A311-D320 WeakPolarHBondContact CA-O 3.41Å; A311-D320 HydrophobicContact CB-CB 4.21Å; A311-D320 PolarHBondContact N-O 3.39Å; A311-D320 VanDerWaalsContact N-O 3.07Å; D318-D320 PolarHBondContact O-N 2.92Å
321G84.9Confident81.3Confident0 Ų053 Ų530%028%0.277CS..EExtended strand (participates in β ladder)trans-98.9130.3-179.400000111.4P319 H340 C341 S343P319-G321 PolarHBondContact O-N 2.92Å; G321-H340 CarbonylContact O-C 3.56Å; G321-H340 WeakPolarHBondContact O-CA 3.37Å; G321-C341 PolarHBondContact N-O 2.99Å; G321-C341 PolarHBondContact O-N 2.88Å; G321-S343 WeakPolarHBondContact CA-O 3.36Å; G321-S343 PolarHBondContact N-O 2.95Å
322V90.7Very high80.5Confident0 Ų057.2 Ų57.20%029%0.292CS..EExtended strand (participates in β ladder)trans-130.4136.8171.6177.20000109W286 Y309 P319 L324 F339W286-V322 HydrophobicContact CE3-CG2 4.31Å; Y309-V322 WeakPolarHBondContact CB-O 3.27Å; Y309-V322 PolarHBondContact N-O 2.92Å; Y309-V322 PolarHBondContact O-N 3.17Å; P319-V322 HydrophobicContact CG-CG2 4.1Å; V322-L324 HydrophobicContact CG1-CD2 3.53Å; V322-L324 HydrophobicContact CG1-CG 3.92Å; V322-F339 WeakPolarHBondContact CA-O 3.37Å
323C91.2Very high80.2Confident0 Ų059.3 Ų59.30%031%0.306CS..EExtended strand (participates in β ladder)trans-118.3122.8168.3-73.10000108.2L306 G307 F339 W370L306-C323 HydrophobicContact CD1-CB 4.07Å; G307-C323 WeakPolarHBondContact O-CA 3.13Å; C323-F339 HydrophobicContact CB-CB 4.19Å; C323-F339 PolarHBondContact N-O 3.13Å; C323-F339 PolarHBondContact O-N 3.31Å; C323-W370 HydrophobicContact CB-CH2 4.22Å; C323-W370 HydrophobicContact CB-CZ3 4.4Å; C323-W370 WeakPolarHBondContact SG-CH2 3.46Å
324L91.7Very high80.4Confident0 Ų055.2 Ų55.20%029%0.286CS..EExtended strand (participates in β ladder)trans-108.1132.6177.1-56.2-177.3000109.4W286 G307 Y309 V322 W326 P335 Y337 I338W286-L324 HydrophobicContact CB-CD1 3.98Å; W286-L324 HydrophobicContact CB-CD2 4.06Å; G307-L324 PolarHBondContact N-O 3.32Å; G307-L324 PolarHBondContact O-N 3.12Å; Y309-L324 HydrophobicContact CD2-CD1 4.24Å; Y309-L324 HydrophobicContact CD2-CG 4.01Å; Y309-L324 HydrophobicContact CE2-CB 3.83Å; Y309-L324 HydrophobicContact CE2-CD1 3.6Å; Y309-L324 HydrophobicContact CE2-CG 3.62Å; V322-L324 HydrophobicContact CG1-CD2 3.53Å; V322-L324 HydrophobicContact CG1-CG 3.92Å; L324-W326 HydrophobicContact CB-CZ2 4.22Å; L324-W326 HydrophobicContact CD1-CH2 4.17Å; L324-W326 HydrophobicContact CD1-CZ2 3.5Å; L324-W326 VanDerWaalsContact CD1-CZ2 3.5Å; L324-P335 HydrophobicContact CB-CB 3.92Å; L324-P335 HydrophobicContact CD1-CB 4.34Å; L324-P335 HydrophobicContact CD1-CG 4.2Å; L324-P335 HydrophobicContact CD2-CB 4.14Å; L324-P335 HydrophobicContact CD2-CG 3.97Å; L324-P335 HydrophobicContact CG-CB 4.36Å; L324-P335 HydrophobicContact CG-CG 4.48Å; L324-Y337 WeakPolarHBondContact CA-O 3.31Å; L324-I338 HydrophobicContact CD2-CB 4.07Å; L324-I338 HydrophobicContact CD2-CG1 3.76Å; L324-I338 HydrophobicContact CD2-CG2 3.92Å
325V92.2Very high81Confident1 Ų150 Ų501%0.00626%0.263CS..EExtended strand (participates in β ladder)trans-99.7115.6167.21790000108L304 L305 L306 P335 E336 Y337 F339 F350 I358L304-V325 HydrophobicContact CB-CG1 4.17Å; L304-V325 HydrophobicContact CD1-CG1 4.38Å; L304-V325 HydrophobicContact CD2-CG1 4.09Å; L304-V325 HydrophobicContact CG-CG1 4.45Å; L305-V325 CarbonylContact O-C 3.56Å; L305-V325 WeakPolarHBondContact O-CA 3.4Å; L306-V325 HydrophobicContact CD1-CG2 4.05Å; V325-P335 CarbonylContact O-C 3.3Å; V325-E336 PolarHBondContact O-N 3.38Å; V325-Y337 HydrophobicContact CB-CD2 4.09Å; V325-Y337 HydrophobicContact CG1-CD2 4.19Å; V325-Y337 PolarHBondContact N-O 3.26Å; V325-Y337 PolarHBondContact O-N 3.18Å; V325-F339 HydrophobicContact CG2-CD2 4.49Å; V325-F339 HydrophobicContact CG2-CE2 4.04Å; V325-F350 HydrophobicContact CG1-CZ 4.14Å; V325-F350 HydrophobicContact CG2-CE1 4.31Å; V325-F350 HydrophobicContact CG2-CZ 4.25Å; V325-I358 HydrophobicContact CG2-CD1 3.57Å
326W90.9Very high81.6Confident1 Ų149.1 Ų49.10%0.00425%0.254CS..EExtended strand (participates in β ladder)trans-92.2155.1174-57.4105000110.2F281 D283 L304 L305 Y309 L324 T333 P335F281-W326 HydrophobicContact CB-CD2 3.64Å; F281-W326 HydrophobicContact CB-CE3 3.8Å; F281-W326 HydrophobicContact CB-CG 4.08Å; F281-W326 HydrophobicContact CB-CH2 4.18Å; F281-W326 HydrophobicContact CB-CZ2 4.07Å; F281-W326 HydrophobicContact CB-CZ3 4.06Å; F281-W326 HydrophobicContact CD1-CB 4Å; F281-W326 AromaticContact CD1-CD2 3.88Å; F281-W326 HydrophobicContact CD1-CD2 3.88Å; F281-W326 AromaticContact CD1-CE3 3.51Å; F281-W326 HydrophobicContact CD1-CE3 3.51Å; F281-W326 HydrophobicContact CD1-CG 4.12Å; F281-W326 HydrophobicContact CD1-CZ3 4.17Å; F281-W326 HydrophobicContact CD2-CB 4.44Å; F281-W326 HydrophobicContact CE1-CB 4.2Å; F281-W326 HydrophobicContact CE1-CE3 4.44Å; F281-W326 HydrophobicContact CG-CB 4.12Å; F281-W326 AromaticContact CG-CD2 3.89Å; F281-W326 HydrophobicContact CG-CD2 3.89Å; F281-W326 AromaticContact CG-CE3 3.95Å; F281-W326 HydrophobicContact CG-CE3 3.95Å; F281-W326 AromaticContact CG-CG 3.98Å; F281-W326 HydrophobicContact CG-CG 3.98Å; D283-W326 HydrophobicContact CB-CH2 3.95Å; L304-W326 WeakPolarHBondContact CA-O 3.45Å; L305-W326 HydrophobicContact CB-CB 4.28Å; L305-W326 PolarHBondContact N-O 2.95Å; L305-W326 PolarHBondContact O-N 3.26Å; Y309-W326 PolarHBondContact OH-NE1 3Å; L324-W326 HydrophobicContact CB-CZ2 4.22Å; L324-W326 HydrophobicContact CD1-CH2 4.17Å; L324-W326 HydrophobicContact CD1-CZ2 3.5Å; L324-W326 VanDerWaalsContact CD1-CZ2 3.5Å; W326-T333 WeakPolarHBondContact CZ3-O 3.46Å; W326-P335 HydrophobicContact CD2-CB 4.19Å; W326-P335 HydrophobicContact CE3-CB 3.86Å; W326-P335 HydrophobicContact CH2-CB 4.1Å; W326-P335 HydrophobicContact CH2-CG 4.26Å; W326-P335 HydrophobicContact CZ2-CB 4.39Å; W326-P335 HydrophobicContact CZ3-CB 3.81Å; W326-P335 HydrophobicContact CZ3-CG 4.23Å
327N88.1Confident82.4Confident2 Ų247 Ų471%0.01123%0.232CC..EExtended strand (participates in β ladder)trans-127.1127176.2-165.7-42000109.1R246 E303 L304 K329 F330 E336R246-N327 PolarHBondContact NE-ND2 3.43Å; R246-N327 PolarHBondContact NH2-ND2 3.32Å; E303-N327 CarbonylContact O-C 3.51Å; E303-N327 VanDerWaalsContact O-CA 3.3Å; E303-N327 WeakPolarHBondContact O-CA 3.33Å; L304-N327 HydrophobicContact CD2-CB 3.97Å; L304-N327 WeakPolarHBondContact CD2-ND2 3.37Å; N327-K329 PolarHBondContact O-N 2.85Å; N327-K329 WeakPolarHBondContact OD1-CB 3.36Å; N327-K329 PolarHBondContact OD1-N 3.08Å; N327-F330 HydrophobicContact CB-CD2 3.52Å; N327-F330 HydrophobicContact CB-CE2 3.92Å; N327-F330 HydrophobicContact CB-CG 4.27Å; N327-F330 PolarHBondContact O-N 3.14Å; N327-E336 PolarHBondContact ND2-OE2 3.39Å
328L83.7Confident83.2Confident36 Ų3639.2 Ų39.219%0.18820%0.197CC..THydrogen-bonded Turntrans-59-30177.1-69.1-178.1000112.7R279 F281 W297 E303 F330 M606R279-L328 PolarHBondContact NH1-O 3.3Å; F281-L328 HydrophobicContact CE2-CD2 4.14Å; F281-L328 HydrophobicContact CZ-CD2 4.04Å; W297-L328 HydrophobicContact CH2-CD1 3.98Å; W297-L328 HydrophobicContact CH2-CD2 4.09Å; W297-L328 HydrophobicContact CH2-CG 4.27Å; W297-L328 HydrophobicContact CZ3-CD1 3.88Å; W297-L328 HydrophobicContact CZ3-CD2 4.38Å; W297-L328 HydrophobicContact CZ3-CG 4.12Å; E303-L328 HydrophobicContact CB-CB 4.33Å; E303-L328 PolarHBondContact O-N 3.07Å; L328-F330 VanDerWaalsContact C-N 3.3Å; L328-F330 PolarHBondContact O-N 3.37Å; L328-M606 HydrophobicContact CD2-CE 4Å; L328-M606 HydrophobicContact CD2-CG 4.34Å; L328-M606 HydrophobicContact CD2-SD 4.4Å
329K79.8Confident83.8Confident94 Ų9437.3 Ų37.341%0.40919%0.186SC..THydrogen-bonded Turntrans-87.517.6-178.5-55.4172.6178.8170.50113.9R246 E303 N327R246-K329 HydrophobicContact CB-CB 4.5Å; R246-K329 HydrophobicContact CG-CB 4.27Å; E303-K329 HydrophobicContact CB-CD 4.19Å; E303-K329 HydrophobicContact CB-CG 4.2Å; E303-K329 HydrophobicContact CG-CD 4.25Å; E303-K329 WeakPolarHBondContact OE1-CE 3.21Å; E303-K329 IonicContact OE1-NZ 3.8Å; E303-K329 PolarHBondContact OE1-NZ 2.7Å; N327-K329 PolarHBondContact O-N 2.85Å; N327-K329 WeakPolarHBondContact OD1-CB 3.36Å; N327-K329 PolarHBondContact OD1-N 3.08Å
330F72.7Confident84.3Confident11 Ų1138.3 Ų38.35%0.04819%0.188CC..  trans-112.3120167.7-73.4-42.8000110.4R242 E245 R246 R279 N327 L328 K332 E336R242-F330 HydrophobicContact CB-CZ 4.06Å; R242-F330 HydrophobicContact CG-CZ 4.18Å; R242-F330 WeakPolarHBondContact O-CE1 3.43Å; E245-F330 HydrophobicContact CB-CD1 3.94Å; E245-F330 HydrophobicContact CB-CE1 3.69Å; R246-F330 HydrophobicContact CG-CD1 4.19Å; R246-F330 HydrophobicContact CG-CE1 3.6Å; R246-F330 HydrophobicContact CG-CZ 3.9Å; R279-F330 PolarHBondContact NH1-O 2.85Å; N327-F330 HydrophobicContact CB-CD2 3.52Å; N327-F330 HydrophobicContact CB-CE2 3.92Å; N327-F330 HydrophobicContact CB-CG 4.27Å; N327-F330 PolarHBondContact O-N 3.14Å; L328-F330 VanDerWaalsContact C-N 3.3Å; L328-F330 PolarHBondContact O-N 3.37Å; F330-K332 PolarHBondContact O-N 2.96Å; F330-E336 HydrophobicContact CD2-CB 4.49Å; F330-E336 HydrophobicContact CE2-CB 3.95Å; F330-E336 HydrophobicContact CE2-CG 3.9Å
331Q65.8Low84.4Confident160 Ų16034.7 Ų34.775%0.74817%0.169SC*.SBendtrans-68.3-23.4171.7-164.5-175.153.700112.5D249D249-Q331 PolarHBondContact OD2-N 2.99Å
332K69.5Low84.6Confident113 Ų11341.3 Ų41.349%0.49120%0.2SC..SBendtrans-81136.1174.8-68.3176.6178.7173.40110.4E245 F330 T334E245-K332 IonicContact OE1-NZ 3.84Å; E245-K332 PolarHBondContact OE1-NZ 2.98Å; F330-K332 PolarHBondContact O-N 2.96Å; K332-T334 HydrophobicContact CB-CG2 4.45Å; K332-T334 WeakPolarHBondContact CB-OG1 3.29Å; K332-T334 PolarHBondContact O-N 2.44Å
333T76Confident84.5Confident71 Ų7142.3 Ų42.344%0.43621%0.207SC..SBendtrans-75.633.8172.768.90000113.2D280 F282 W326D280-T333 WeakPolarHBondContact O-CG2 3.37Å; F282-T333 WeakPolarHBondContact O-CB 3.26Å; F282-T333 PolarHBondContact O-OG1 3.46Å; W326-T333 WeakPolarHBondContact CZ3-O 3.46Å
334T81.1Confident84.6Confident70 Ų7042.5 Ų42.543%0.42921%0.209SC..  trans-100.5126.1176.349.80000109.8K332K332-T334 HydrophobicContact CB-CG2 4.45Å; K332-T334 WeakPolarHBondContact CB-OG1 3.29Å; K332-T334 PolarHBondContact O-N 2.44Å
335P84.1Confident84.6Confident11 Ų1142.5 Ų42.57%0.07121%0.209CC..  trans-67.6140-179.628.8-35.5000111D283 L324 V325 W326 I338D283-P335 WeakPolarHBondContact OD2-CD 3.28Å; L324-P335 HydrophobicContact CB-CB 3.92Å; L324-P335 HydrophobicContact CD1-CB 4.34Å; L324-P335 HydrophobicContact CD1-CG 4.2Å; L324-P335 HydrophobicContact CD2-CB 4.14Å; L324-P335 HydrophobicContact CD2-CG 3.97Å; L324-P335 HydrophobicContact CG-CB 4.36Å; L324-P335 HydrophobicContact CG-CG 4.48Å; V325-P335 CarbonylContact O-C 3.3Å; W326-P335 HydrophobicContact CD2-CB 4.19Å; W326-P335 HydrophobicContact CE3-CB 3.86Å; W326-P335 HydrophobicContact CH2-CB 4.1Å; W326-P335 HydrophobicContact CH2-CG 4.26Å; W326-P335 HydrophobicContact CZ2-CB 4.39Å; W326-P335 HydrophobicContact CZ3-CB 3.81Å; W326-P335 HydrophobicContact CZ3-CG 4.23Å; P335-I338 HydrophobicContact CB-CG1 4.25Å; P335-I338 HydrophobicContact CG-CD1 3.97Å; P335-I338 HydrophobicContact CG-CG1 3.58Å
336E84.1Confident84.6Confident8 Ų843.5 Ų43.54%0.03721%0.214CC..SBendtrans-66-43.7178.9-171.3175.1152.400110.8R242 R246 V325 N327 F330R242-E336 PolarHBondContact NH1-O 3.49Å; R242-E336 PolarHBondContact NH2-O 2.55Å; R246-E336 IonicContact CZ-OE1 2.67Å; R246-E336 IonicContact CZ-OE2 2.67Å; R246-E336 IonicContact NE-OE2 3.32Å; R246-E336 IonicContact NH2-OE1 2.64Å; R246-E336 PolarHBondContact NH2-OE1 2.82Å; R246-E336 IonicContact NH2-OE2 2.67Å; R246-E336 PolarHBondContact NH2-OE2 2.77Å; V325-E336 PolarHBondContact O-N 3.38Å; N327-E336 PolarHBondContact ND2-OE2 3.39Å; F330-E336 HydrophobicContact CD2-CB 4.49Å; F330-E336 HydrophobicContact CE2-CB 3.95Å; F330-E336 HydrophobicContact CE2-CG 3.9Å
337Y87.5Confident84.7Confident64 Ų6443.8 Ų43.825%0.25122%0.217SC..EExtended strand (participates in β ladder)trans-130.9140176.9-55.1-71000111.1R242 L324 V325 F339 N372R242-Y337 VanDerWaalsContact NH1-CE1 3.25Å; L324-Y337 WeakPolarHBondContact CA-O 3.31Å; V325-Y337 HydrophobicContact CB-CD2 4.09Å; V325-Y337 HydrophobicContact CG1-CD2 4.19Å; V325-Y337 PolarHBondContact N-O 3.26Å; V325-Y337 PolarHBondContact O-N 3.18Å; Y337-F339 VanDerWaalsContact CB-CE2 3.42Å; Y337-F339 HydrophobicContact CG-CE2 4.33Å; Y337-F339 HydrophobicContact CG-CZ 4.33Å; Y337-N372 WeakPolarHBondContact CD1-OD1 3.4Å; Y337-N372 WeakPolarHBondContact CD2-OD1 3.3Å; Y337-N372 WeakPolarHBondContact CE1-OD1 3.26Å; Y337-N372 WeakPolarHBondContact CE2-ND2 3.23Å; Y337-N372 VanDerWaalsContact CE2-OD1 3.25Å; Y337-N372 WeakPolarHBondContact CE2-OD1 3.48Å; Y337-N372 VanDerWaalsContact CG-OD1 3.25Å; Y337-N372 PolarHBondContact OH-ND2 2.74Å
338I90.3Very high84.9Confident22 Ų2244 Ų4411%0.11322%0.219CC..EExtended strand (participates in β ladder)trans-125.3105.1-176.2-61.3153.1000106.4W286 L324 P335 R377W286-I338 HydrophobicContact CD2-CG2 3.86Å; W286-I338 HydrophobicContact CE3-CG2 4.19Å; W286-I338 HydrophobicContact CG-CG2 4.23Å; W286-I338 HydrophobicContact CZ2-CG2 4.3Å; L324-I338 HydrophobicContact CD2-CB 4.07Å; L324-I338 HydrophobicContact CD2-CG1 3.76Å; L324-I338 HydrophobicContact CD2-CG2 3.92Å; P335-I338 HydrophobicContact CB-CG1 4.25Å; P335-I338 HydrophobicContact CG-CD1 3.97Å; P335-I338 HydrophobicContact CG-CG1 3.58Å; I338-R377 VanDerWaalsContact CD1-NH1 3.29Å; I338-R377 WeakPolarHBondContact O-CB 3.47Å; I338-R377 VanDerWaalsContact O-CD 3.32Å; I338-R377 WeakPolarHBondContact O-CD 3.45Å; I338-R377 VanDerWaalsContact O-CG 3.22Å; I338-R377 WeakPolarHBondContact O-CG 3.22Å
339F91.2Very high85.4Confident7 Ų742.9 Ų42.93%0.03121%0.214CC..EExtended strand (participates in β ladder)trans-105.9142.1177-60.1-74.6000109.5V322 C323 V325 Y337 I358 W370 N372 R377V322-F339 WeakPolarHBondContact CA-O 3.37Å; C323-F339 HydrophobicContact CB-CB 4.19Å; C323-F339 PolarHBondContact N-O 3.13Å; C323-F339 PolarHBondContact O-N 3.31Å; V325-F339 HydrophobicContact CG2-CD2 4.49Å; V325-F339 HydrophobicContact CG2-CE2 4.04Å; Y337-F339 VanDerWaalsContact CB-CE2 3.42Å; Y337-F339 HydrophobicContact CG-CE2 4.33Å; Y337-F339 HydrophobicContact CG-CZ 4.33Å; F339-I358 HydrophobicContact CD2-CD1 4.12Å; F339-I358 HydrophobicContact CE2-CD1 3.47Å; F339-I358 VanDerWaalsContact CE2-CD1 3.47Å; F339-I358 HydrophobicContact CZ-CD1 4.09Å; F339-W370 HydrophobicContact CB-CD2 4.04Å; F339-W370 HydrophobicContact CB-CG 3.94Å; F339-W370 HydrophobicContact CB-CZ2 4.49Å; F339-W370 HydrophobicContact CD1-CB 3.68Å; F339-W370 AromaticContact CD1-CD1 3.62Å; F339-W370 AromaticContact CD1-CG 3.75Å; F339-W370 HydrophobicContact CD1-CG 3.75Å; F339-W370 HydrophobicContact CE1-CB 3.95Å; F339-W370 HydrophobicContact CG-CB 4.13Å; F339-W370 AromaticContact CG-CD1 3.93Å; F339-W370 HydrophobicContact CG-CD2 4.38Å; F339-W370 AromaticContact CG-CG 3.92Å; F339-W370 HydrophobicContact CG-CG 3.92Å; F339-N372 HydrophobicContact CZ-CB 4.48Å; F339-R377 WeakPolarHBondContact CA-O 3.09Å
340H89.9Confident85.9Confident54 Ų5438.9 Ų38.925%0.2520%0.196CC..EExtended strand (participates in β ladder)trans-128.5149-178.464.483.7000112.9P319 G321 R377 T378 P379P319-H340 HydrophobicContact CB-CB 3.9Å; P319-H340 HydrophobicContact CG-CB 3.62Å; G321-H340 CarbonylContact O-C 3.56Å; G321-H340 WeakPolarHBondContact O-CA 3.37Å; H340-R377 WeakPolarHBondContact CD2-CB 3.3Å; H340-R377 PolarHBondContact N-O 2.14Å; H340-T378 VanDerWaalsContact CE1-CG2 3.42Å; H340-T378 WeakPolarHBondContact CE1-CG2 3.49Å; H340-P379 WeakPolarHBondContact O-CD 3.3Å
341C88.1Confident86.6Confident3 Ų338.6 Ų38.62%0.0220%0.196CC..EExtended strand (participates in β ladder)trans-128.1157.4178.5-161.80000110.8P319 G321 S343 V345 T362 W370P319-C341 WeakPolarHBondContact CB-O 3.31Å; G321-C341 PolarHBondContact N-O 2.99Å; G321-C341 PolarHBondContact O-N 2.88Å; C341-S343 VanDerWaalsContact C-N 3.26Å; C341-S343 WeakPolarHBondContact CB-O 3.45Å; C341-S343 PolarHBondContact O-N 2.86Å; C341-V345 HydrophobicContact CB-CG2 4.2Å; C341-T362 VanDerWaalsContact SG-CG2 3.59Å; C341-W370 HydrophobicContact CB-CZ2 4.31Å
342Q87.4Confident87.5Confident139 Ų13933.3 Ų33.365%0.6518%0.175SC*.SBendtrans-88.711176.7-68.8171.7-57.700113.1R382Q342-R382 VanDerWaalsContact OE1-CZ 3.26Å
343S90.2Very high88.2Confident21 Ų2131.7 Ų31.715%0.14717%0.166CC..SBendtrans-151.8145.3175.6-179.30000107.2G321 C341 V345 S364G321-S343 WeakPolarHBondContact CA-O 3.36Å; G321-S343 PolarHBondContact N-O 2.95Å; C341-S343 VanDerWaalsContact C-N 3.26Å; C341-S343 WeakPolarHBondContact CB-O 3.45Å; C341-S343 PolarHBondContact O-N 2.86Å; S343-V345 PolarHBondContact O-N 3.48Å; S343-S364 PolarHBondContact OG-N 3.14Å
344A91.6Very high88.6Confident5 Ų531.6 Ų31.64%0.04116%0.16CC..  trans-52138.3-179.700000111.9A311 T362 Y363A311-A344 HydrophobicContact CB-CB 4.28Å; A344-T362 CarbonylContact O-C 3.56Å; A344-T362 VanDerWaalsContact O-CA 3.31Å; A344-T362 WeakPolarHBondContact O-CA 3.48Å; A344-Y363 PolarHBondContact O-N 2.07Å
345V92.7Very high88.8Confident0 Ų030.7 Ų30.70%016%0.155CC..EExtended strand (participates in β ladder)trans-89119.9177.6-177.70000108.3T293 A308 C341 S343 S347 A348 G361 W370T293-V345 WeakPolarHBondContact CB-O 3.41Å; T293-V345 WeakPolarHBondContact CG2-O 3.24Å; T293-V345 PolarHBondContact OG1-O 3.03Å; A308-V345 HydrophobicContact CB-CB 4.39Å; A308-V345 HydrophobicContact CB-CG1 3.86Å; C341-V345 HydrophobicContact CB-CG2 4.2Å; S343-V345 PolarHBondContact O-N 3.48Å; V345-S347 VanDerWaalsContact CG1-O 3.22Å; V345-S347 WeakPolarHBondContact CG1-O 3.16Å; V345-A348 HydrophobicContact CG1-CB 4.18Å; V345-G361 WeakPolarHBondContact CG1-O 3.23Å; V345-W370 HydrophobicContact CG2-CH2 4.1Å
346T92.2Very high89Confident21 Ų2132.8 Ų32.813%0.12917%0.166CC..EExtended strand (participates in β ladder)trans-94.6-27.6-178.343.30000112.3G361 Y363 P393 V394T346-G361 PolarHBondContact N-O 2.78Å; T346-G361 PolarHBondContact OG1-O 2.9Å; T346-Y363 HydrophobicContact CG2-CD2 4.01Å; T346-Y363 HydrophobicContact CG2-CG 4.5Å; T346-P393 HydrophobicContact CG2-CB 4.31Å; T346-V394 WeakPolarHBondContact CB-O 3.33Å; T346-V394 PolarHBondContact OG1-O 3.15Å
347S92.3Very high89.3Confident8 Ų833.9 Ų33.96%0.05617%0.172CC..EExtended strand (participates in β ladder)trans-149.6150.3173.552.70000110.7V345 G360 G361 V394 H395 V397V345-S347 VanDerWaalsContact CG1-O 3.22Å; V345-S347 WeakPolarHBondContact CG1-O 3.16Å; S347-G360 CarbonylContact O-C 3.56Å; S347-G360 VanDerWaalsContact O-CA 3.31Å; S347-G360 WeakPolarHBondContact O-CA 3.48Å; S347-G361 PolarHBondContact N-O 3.25Å; S347-G361 PolarHBondContact O-N 3.17Å; S347-V394 PolarHBondContact OG-O 3.13Å; S347-H395 WeakPolarHBondContact CB-O 2.94Å; S347-V397 WeakPolarHBondContact OG-CG2 3.35Å
348A93.6Very high89.6Confident6 Ų631 Ų315%0.0516%0.161CC..EExtended strand (participates in β ladder)trans-148.6152173.500000111.9L306 A308 V345 I359L306-A348 HydrophobicContact CD2-CB 3.72Å; L306-A348 HydrophobicContact CG-CB 4.3Å; A308-A348 HydrophobicContact CB-CB 3.84Å; V345-A348 HydrophobicContact CG1-CB 4.18Å; A348-I359 CarbonylContact C-O 3.56Å; A348-I359 WeakPolarHBondContact CA-O 3.35Å
349T92.5Very high89.7Confident13 Ų1330 Ų308%0.0816%0.156CC..EExtended strand (participates in β ladder)trans-149.3149.5-179.4-174.80000112.3D296 I359 V397 I399D296-T349 WeakPolarHBondContact OD2-CA 3.4Å; D296-T349 VanDerWaalsContact OD2-CB 3.27Å; D296-T349 WeakPolarHBondContact OD2-CB 3.47Å; D296-T349 PolarHBondContact OD2-OG1 2.89Å; T349-I359 HydrophobicContact CG2-CB 4.34Å; T349-I359 PolarHBondContact N-O 3.45Å; T349-I359 PolarHBondContact O-N 2.88Å; T349-V397 HydrophobicContact CG2-CB 4.5Å; T349-V397 HydrophobicContact CG2-CG1 3.91Å; T349-I399 HydrophobicContact CG2-CD1 4.33Å; T349-I399 HydrophobicContact CG2-CG1 4.43Å
350F92Very high89.8Confident10 Ų1029.6 Ų29.64%0.04415%0.154CC..EExtended strand (participates in β ladder)trans-77.8145.2170.1-78.4-71.9000111.5D296 S298 L304 L306 V325 T352 I358 I399D296-F350 HydrophobicContact CB-CD2 4.27Å; D296-F350 WeakPolarHBondContact O-CE2 3.34Å; D296-F350 PolarHBondContact OD2-N 3.42Å; S298-F350 VanDerWaalsContact CA-CD2 3.44Å; S298-F350 VanDerWaalsContact N-CD2 3.31Å; L304-F350 HydrophobicContact CB-CZ 4.1Å; L306-F350 HydrophobicContact CB-CD2 3.95Å; L306-F350 HydrophobicContact CB-CE2 3.42Å; L306-F350 VanDerWaalsContact CB-CE2 3.42Å; L306-F350 HydrophobicContact CB-CZ 3.77Å; L306-F350 HydrophobicContact CD2-CD2 4.47Å; V325-F350 HydrophobicContact CG1-CZ 4.14Å; V325-F350 HydrophobicContact CG2-CE1 4.31Å; V325-F350 HydrophobicContact CG2-CZ 4.25Å; F350-T352 PolarHBondContact O-N 3.32Å; F350-T352 VanDerWaalsContact O-N 3.16Å; F350-I358 HydrophobicContact CD1-CD1 4.31Å; F350-I358 HydrophobicContact CD1-CG1 3.75Å; F350-I358 HydrophobicContact CE1-CD1 3.91Å; F350-I358 HydrophobicContact CE1-CG1 3.88Å; F350-I399 WeakPolarHBondContact O-CD1 3.44Å
351A87.2Confident89.9Confident4 Ų427 Ų273%0.03314%0.142CC..  trans-72.3110.1171.300000112Y353 H354 L357 I399A351-Y353 PolarHBondContact O-N 2.83Å; A351-H354 HydrophobicContact CB-CB 3.91Å; A351-H354 CarbonylContact O-C 3.51Å; A351-H354 PolarHBondContact O-N 2.91Å; A351-L357 HydrophobicContact CB-CB 3.67Å; A351-L357 VanDerWaalsContact CB-O 3.3Å; A351-L357 WeakPolarHBondContact CB-O 3.28Å; A351-L357 PolarHBondContact N-O 3.43Å; A351-I399 VanDerWaalsContact CA-CD1 3.49Å; A351-I399 HydrophobicContact CB-CD1 4.08Å
352T84.1Confident90.2Very high50 Ų5027 Ų2731%0.30714%0.142SC..THydrogen-bonded Turntrans-53.4-29-175.152.90000114.7P299 F350 I399P299-T352 HydrophobicContact CG-CG2 4.39Å; F350-T352 PolarHBondContact O-N 3.32Å; F350-T352 VanDerWaalsContact O-N 3.16Å; T352-I399 HydrophobicContact CG2-CB 4.45Å
353Y84.1Confident90.4Very high78 Ų7826.9 Ų26.931%0.30614%0.136SC..THydrogen-bonded Turntrans-110.4-6.2-179.4-55-58.5000114.3A351 G401 S402 L403 H406A351-Y353 PolarHBondContact O-N 2.83Å; Y353-G401 PolarHBondContact OH-O 3.46Å; Y353-S402 VanDerWaalsContact CE2-C 3.49Å; Y353-S402 WeakPolarHBondContact OH-CA 3.45Å; Y353-L403 HydrophobicContact CD1-CB 4.15Å; Y353-L403 HydrophobicContact CD1-CD1 4.16Å; Y353-L403 HydrophobicContact CE1-CB 4.44Å; Y353-L403 HydrophobicContact CG-CB 4.45Å; Y353-L403 HydrophobicContact CG-CD1 4.08Å; Y353-H406 HydrophobicContact CD2-CB 3.66Å; Y353-H406 AromaticContact CD2-CG 3.95Å; Y353-H406 HydrophobicContact CE2-CB 3.72Å
354H85.1Confident90.4Very high70 Ų7027.6 Ų27.632%0.32414%0.141SC..  trans-133.994.3-171.1-69.4-26.6000110.3A351 N356 L357 H406A351-H354 HydrophobicContact CB-CB 3.91Å; A351-H354 CarbonylContact O-C 3.51Å; A351-H354 PolarHBondContact O-N 2.91Å; H354-N356 PolarHBondContact O-N 2.83Å; H354-L357 HydrophobicContact CB-CB 4.19Å; H354-L357 HydrophobicContact CB-CD1 3.88Å; H354-L357 HydrophobicContact CB-CG 3.97Å; H354-L357 PolarHBondContact O-N 3.04Å; H354-H406 AromaticContact NE2-CE1 3.49Å; H354-H406 PolarHBondContact NE2-CE1 2.88Å; H354-H406 AromaticContact NE2-NE2 3.82Å
355P84.4Confident90.3Very high50 Ų5027.4 Ų27.433%0.32514%0.14SC..THydrogen-bonded Turntrans-66.9-6-16626-34.1000115.2I300 F301I300-P355 HydrophobicContact CB-CB 4.18Å; I300-P355 HydrophobicContact CD1-CB 3.77Å; I300-P355 HydrophobicContact CD1-CG 4.11Å; I300-P355 HydrophobicContact CG2-CB 3.94Å; I300-P355 HydrophobicContact CG2-CG 4.46Å; F301-P355 HydrophobicContact CD2-CB 4.29Å; F301-P355 HydrophobicContact CE2-CB 3.71Å; F301-P355 HydrophobicContact CZ-CB 4.31Å
356N88.4Confident90.3Very high55 Ų5529.7 Ų29.729%0.29415%0.15SC..THydrogen-bonded Turntrans-103.3-11.2177.3-59.7-66.5000113.2H354 D371 N372 R373H354-N356 PolarHBondContact O-N 2.83Å; N356-D371 CarbonylContact O-C 3.47Å; N356-D371 WeakPolarHBondContact O-CA 3.13Å; N356-N372 HydrophobicContact CB-CB 4.07Å; N356-N372 VanDerWaalsContact O-CB 3.29Å; N356-N372 WeakPolarHBondContact O-CB 3.23Å; N356-N372 PolarHBondContact O-N 3.2Å; N356-R373 HydrophobicContact CB-CG 3.97Å
357L90.8Very high90.3Very high31 Ų3128.7 Ų28.716%0.16214%0.144CC..EExtended strand (participates in β ladder)trans-99.4130.9-174.1-58.8-175.5000111A351 H354 L369 W370 D371A351-L357 HydrophobicContact CB-CB 3.67Å; A351-L357 VanDerWaalsContact CB-O 3.3Å; A351-L357 WeakPolarHBondContact CB-O 3.28Å; A351-L357 PolarHBondContact N-O 3.43Å; H354-L357 HydrophobicContact CB-CB 4.19Å; H354-L357 HydrophobicContact CB-CD1 3.88Å; H354-L357 HydrophobicContact CB-CG 3.97Å; H354-L357 PolarHBondContact O-N 3.04Å; L357-L369 HydrophobicContact CD2-CD2 4.22Å; L357-W370 WeakPolarHBondContact CA-O 3.34Å; L357-D371 HydrophobicContact CD2-CB 3.83Å
358I92.8Very high90.3Very high4 Ų428.3 Ų28.32%0.02114%0.142CC..EExtended strand (participates in β ladder)trans-126.6139.9177.1-60.2166.2000107.3L306 V325 F339 F350 L369 W370L306-I358 HydrophobicContact CD1-CG2 3.9Å; L306-I358 HydrophobicContact CD2-CG2 3.68Å; L306-I358 HydrophobicContact CG-CG2 4.47Å; V325-I358 HydrophobicContact CG2-CD1 3.57Å; F339-I358 HydrophobicContact CD2-CD1 4.12Å; F339-I358 HydrophobicContact CE2-CD1 3.47Å; F339-I358 VanDerWaalsContact CE2-CD1 3.47Å; F339-I358 HydrophobicContact CZ-CD1 4.09Å; F350-I358 HydrophobicContact CD1-CD1 4.31Å; F350-I358 HydrophobicContact CD1-CG1 3.75Å; F350-I358 HydrophobicContact CE1-CD1 3.91Å; F350-I358 HydrophobicContact CE1-CG1 3.88Å; I358-L369 WeakPolarHBondContact O-CA 3.32Å; I358-W370 HydrophobicContact CB-CE3 4.25Å; I358-W370 HydrophobicContact CG2-CE3 3.9Å; I358-W370 HydrophobicContact CG2-CZ3 4.27Å; I358-W370 PolarHBondContact N-O 3.37Å; I358-W370 PolarHBondContact O-N 2.64Å
359I93.1Very high90.2Very high0 Ų028.5 Ų28.50%014%0.142CC..EExtended strand (participates in β ladder)trans-127.5136.8-173-49.1-175.1000109.3A348 T349 I367 V368 L369 V397 I399 L408 L422A348-I359 CarbonylContact C-O 3.56Å; A348-I359 WeakPolarHBondContact CA-O 3.35Å; T349-I359 HydrophobicContact CG2-CB 4.34Å; T349-I359 PolarHBondContact N-O 3.45Å; T349-I359 PolarHBondContact O-N 2.88Å; I359-I367 HydrophobicContact CG2-CG2 3.73Å; I359-V368 CarbonylContact C-O 3.57Å; I359-V368 WeakPolarHBondContact CA-O 3.45Å; I359-L369 HydrophobicContact CD1-CD1 4.48Å; I359-L369 HydrophobicContact CG1-CD1 4.43Å; I359-V397 HydrophobicContact CG2-CG1 4.06Å; I359-I399 HydrophobicContact CD1-CD1 3.84Å; I359-I399 HydrophobicContact CD1-CG1 4.4Å; I359-L408 HydrophobicContact CD1-CD1 3.78Å; I359-L408 HydrophobicContact CD1-CD2 4.17Å; I359-L408 HydrophobicContact CG2-CD1 4.13Å; I359-L408 HydrophobicContact CG2-CD2 3.79Å; I359-L422 HydrophobicContact CD1-CD1 4.21Å; I359-L422 HydrophobicContact CD1-CD2 3.35Å; I359-L422 HydrophobicContact CD1-CG 4.46Å
360G93Very high90.2Very high0 Ų027.9 Ų27.90%014%0.138CC..EExtended strand (participates in β ladder)trans-126.9136.4177.900000112.3S347 I367 V368S347-G360 CarbonylContact O-C 3.56Å; S347-G360 VanDerWaalsContact O-CA 3.31Å; S347-G360 WeakPolarHBondContact O-CA 3.48Å; G360-I367 CarbonylContact O-C 3.59Å; G360-I367 WeakPolarHBondContact O-CA 3.43Å; G360-V368 PolarHBondContact N-O 3.11Å; G360-V368 PolarHBondContact O-N 2.84Å
361G93.3Very high90.2Very high0 Ų028.4 Ų28.40%014%0.141CC..EExtended strand (participates in β ladder)trans-85.6132.3159.300000109.6V345 T346 S347V345-G361 WeakPolarHBondContact CG1-O 3.23Å; T346-G361 PolarHBondContact N-O 2.78Å; T346-G361 PolarHBondContact OG1-O 2.9Å; S347-G361 PolarHBondContact N-O 3.25Å; S347-G361 PolarHBondContact O-N 3.17Å
362T93.1Very high90.1Very high1 Ų129.6 Ų29.61%0.00615%0.147CC..EExtended strand (participates in β ladder)trans-103.9159.9176.969.20000112C341 A344 S364 G365 Q366 V368 V394C341-T362 VanDerWaalsContact SG-CG2 3.59Å; A344-T362 CarbonylContact O-C 3.56Å; A344-T362 VanDerWaalsContact O-CA 3.31Å; A344-T362 WeakPolarHBondContact O-CA 3.48Å; T362-S364 PolarHBondContact O-N 3.21Å; T362-S364 VanDerWaalsContact O-N 3.17Å; T362-S364 PolarHBondContact OG1-N 3.36Å; T362-S364 PolarHBondContact OG1-OG 3.43Å; T362-G365 PolarHBondContact O-N 2.71Å; T362-Q366 WeakPolarHBondContact CB-O 3.35Å; T362-Q366 PolarHBondContact N-O 3.41Å; T362-Q366 PolarHBondContact OG1-N 2.94Å; T362-Q366 PolarHBondContact OG1-O 2.98Å; T362-V368 HydrophobicContact CG2-CG1 3.95Å; T362-V368 HydrophobicContact CG2-CG2 4.13Å; T362-V394 PolarHBondContact O-N 2.82Å
363Y92.2Very high90.2Very high138 Ų13836 Ų3654%0.54117%0.166SC..THydrogen-bonded Turntrans-58.3-27172.6-169.6-88.8000112.6A344 T346 G365 P393A344-Y363 PolarHBondContact O-N 2.07Å; T346-Y363 HydrophobicContact CG2-CD2 4.01Å; T346-Y363 HydrophobicContact CG2-CG 4.5Å; Y363-G365 VanDerWaalsContact C-N 3.27Å; Y363-G365 PolarHBondContact O-N 3.36Å; Y363-P393 HydrophobicContact CD2-CB 3.64Å; Y363-P393 HydrophobicContact CD2-CG 4.13Å; Y363-P393 HydrophobicContact CE2-CB 3.94Å; Y363-P393 HydrophobicContact CE2-CG 3.89Å; Y363-P393 HydrophobicContact CG-CB 4.07Å; Y363-P393 VanDerWaalsContact O-CA 3.3Å; Y363-P393 WeakPolarHBondContact O-CA 3.03Å
364S90.6Very high90Very high36 Ų3634 Ų3425%0.25216%0.163SC..THydrogen-bonded Turntrans-74.6-2.5179.474.50000116.1S343 T362 Q366 L385S343-S364 PolarHBondContact OG-N 3.14Å; T362-S364 PolarHBondContact O-N 3.21Å; T362-S364 VanDerWaalsContact O-N 3.17Å; T362-S364 PolarHBondContact OG1-N 3.36Å; T362-S364 PolarHBondContact OG1-OG 3.43Å; S364-Q366 PolarHBondContact O-N 3.17Å; S364-Q366 WeakPolarHBondContact OG-CB 3.28Å; S364-Q366 WeakPolarHBondContact OG-CG 3.36Å; S364-Q366 PolarHBondContact OG-N 3.03Å; S364-L385 WeakPolarHBondContact O-CD1 3.4Å
365G89.5Confident89.6Confident1 Ų136.1 Ų36.11%0.0118%0.181CC..SBendtrans83.4-14.1-169.900000114.3T362 Y363 H392T362-G365 PolarHBondContact O-N 2.71Å; Y363-G365 VanDerWaalsContact C-N 3.27Å; Y363-G365 PolarHBondContact O-N 3.36Å; G365-H392 VanDerWaalsContact CA-O 3.26Å; G365-H392 WeakPolarHBondContact CA-O 3.28Å
366Q91.7Very high89.4Confident47 Ų4741 Ų4122%0.2220%0.197CC..  trans-70.9138.7172.7-63.7179.721.100110.9T362 S364T362-Q366 WeakPolarHBondContact CB-O 3.35Å; T362-Q366 PolarHBondContact N-O 3.41Å; T362-Q366 PolarHBondContact OG1-N 2.94Å; T362-Q366 PolarHBondContact OG1-O 2.98Å; S364-Q366 PolarHBondContact O-N 3.17Å; S364-Q366 WeakPolarHBondContact OG-CB 3.28Å; S364-Q366 WeakPolarHBondContact OG-CG 3.36Å; S364-Q366 PolarHBondContact OG-N 3.03Å
367I92.7Very high89.2Confident0 Ų043.7 Ų43.70%020%0.203CC..EExtended strand (participates in β ladder)trans-100.4135.1167.1-56.1169.8000106.8I359 G360 R382 T383 L408 S410 W420I359-I367 HydrophobicContact CG2-CG2 3.73Å; G360-I367 CarbonylContact O-C 3.59Å; G360-I367 WeakPolarHBondContact O-CA 3.43Å; I367-R382 CarbonylContact O-C 3.56Å; I367-R382 VanDerWaalsContact O-CA 3.3Å; I367-R382 WeakPolarHBondContact O-CA 3.4Å; I367-T383 HydrophobicContact CB-CG2 3.79Å; I367-T383 HydrophobicContact CD1-CG2 4.35Å; I367-T383 HydrophobicContact CG1-CG2 4.41Å; I367-T383 PolarHBondContact N-OG1 2.95Å; I367-T383 PolarHBondContact O-N 2.85Å; I367-L408 HydrophobicContact CG2-CD2 3.88Å; I367-S410 VanDerWaalsContact CD1-OG 3.32Å; I367-S410 WeakPolarHBondContact CD1-OG 3.29Å; I367-W420 HydrophobicContact CD1-CD2 4.33Å; I367-W420 HydrophobicContact CD1-CG 4.47Å; I367-W420 HydrophobicContact CD1-CZ2 3.97Å
368V92.2Very high89Confident0 Ų045 Ų450%021%0.212CC..EExtended strand (participates in β ladder)trans-123.4143.4-175.1-59.50000110.4I359 G360 T362 W370 P379 R382I359-V368 CarbonylContact C-O 3.57Å; I359-V368 WeakPolarHBondContact CA-O 3.45Å; G360-V368 PolarHBondContact N-O 3.11Å; G360-V368 PolarHBondContact O-N 2.84Å; T362-V368 HydrophobicContact CG2-CG1 3.95Å; T362-V368 HydrophobicContact CG2-CG2 4.13Å; V368-W370 HydrophobicContact CG2-CE3 4.43Å; V368-W370 HydrophobicContact CG2-CH2 3.38Å; V368-W370 HydrophobicContact CG2-CZ2 3.52Å; V368-W370 HydrophobicContact CG2-CZ3 3.88Å; V368-P379 HydrophobicContact CB-CB 3.88Å; V368-P379 HydrophobicContact CB-CG 4.28Å; V368-P379 HydrophobicContact CG1-CG 4.43Å; V368-R382 HydrophobicContact CG1-CB 4.35Å; V368-R382 HydrophobicContact CG1-CG 3.89Å
369L92.3Very high88.8Confident10 Ų1045.4 Ų45.45%0.05222%0.215CC..EExtended strand (participates in β ladder)trans-124.6129.6-179.8177.4150.7000109.8L357 I358 I359 P379 V380 Q381 L425L357-L369 HydrophobicContact CD2-CD2 4.22Å; I358-L369 WeakPolarHBondContact O-CA 3.32Å; I359-L369 HydrophobicContact CD1-CD1 4.48Å; I359-L369 HydrophobicContact CG1-CD1 4.43Å; L369-P379 CarbonylContact O-C 3.53Å; L369-P379 WeakPolarHBondContact O-CA 3.21Å; L369-P379 WeakPolarHBondContact O-CB 3.29Å; L369-V380 PolarHBondContact O-N 3.35Å; L369-Q381 HydrophobicContact CB-CB 4.46Å; L369-Q381 PolarHBondContact N-O 3.19Å; L369-Q381 PolarHBondContact O-N 3.46Å; L369-L425 HydrophobicContact CB-CD1 3.82Å; L369-L425 HydrophobicContact CD1-CD1 3.97Å
370W92.3Very high88.5Confident1 Ų149.5 Ų49.50%0.00424%0.24CC..EExtended strand (participates in β ladder)trans-111.8141175.6-57.4-86.7000109.7C323 F339 C341 V345 L357 I358 V368 P379C323-W370 HydrophobicContact CB-CH2 4.22Å; C323-W370 HydrophobicContact CB-CZ3 4.4Å; C323-W370 WeakPolarHBondContact SG-CH2 3.46Å; F339-W370 HydrophobicContact CB-CD2 4.04Å; F339-W370 HydrophobicContact CB-CG 3.94Å; F339-W370 HydrophobicContact CB-CZ2 4.49Å; F339-W370 HydrophobicContact CD1-CB 3.68Å; F339-W370 AromaticContact CD1-CD1 3.62Å; F339-W370 AromaticContact CD1-CG 3.75Å; F339-W370 HydrophobicContact CD1-CG 3.75Å; F339-W370 HydrophobicContact CE1-CB 3.95Å; F339-W370 HydrophobicContact CG-CB 4.13Å; F339-W370 AromaticContact CG-CD1 3.93Å; F339-W370 HydrophobicContact CG-CD2 4.38Å; F339-W370 AromaticContact CG-CG 3.92Å; F339-W370 HydrophobicContact CG-CG 3.92Å; C341-W370 HydrophobicContact CB-CZ2 4.31Å; V345-W370 HydrophobicContact CG2-CH2 4.1Å; L357-W370 WeakPolarHBondContact CA-O 3.34Å; I358-W370 HydrophobicContact CB-CE3 4.25Å; I358-W370 HydrophobicContact CG2-CE3 3.9Å; I358-W370 HydrophobicContact CG2-CZ3 4.27Å; I358-W370 PolarHBondContact N-O 3.37Å; I358-W370 PolarHBondContact O-N 2.64Å; V368-W370 HydrophobicContact CG2-CE3 4.43Å; V368-W370 HydrophobicContact CG2-CH2 3.38Å; V368-W370 HydrophobicContact CG2-CZ2 3.52Å; V368-W370 HydrophobicContact CG2-CZ3 3.88Å; W370-P379 HydrophobicContact CG-CB 4.42Å
371D91Very high88.3Confident20 Ų2052.9 Ų52.911%0.10726%0.256CS..EExtended strand (participates in β ladder)trans-114.2116.8172.1-179.8-4000109.2N356 L357 R373 S374 V380N356-D371 CarbonylContact O-C 3.47Å; N356-D371 WeakPolarHBondContact O-CA 3.13Å; L357-D371 HydrophobicContact CD2-CB 3.83Å; D371-R373 PolarHBondContact O-N 3.47Å; D371-R373 VanDerWaalsContact O-N 3.16Å; D371-R373 VanDerWaalsContact OD1-CB 3.31Å; D371-R373 WeakPolarHBondContact OD1-CB 3.49Å; D371-R373 VanDerWaalsContact OD1-CG 3.29Å; D371-R373 WeakPolarHBondContact OD1-CG 3.45Å; D371-R373 PolarHBondContact OD1-N 2.69Å; D371-R373 IonicContact OD1-NE 3.62Å; D371-R373 PolarHBondContact OD1-NE 3.33Å; D371-R373 VanDerWaalsContact OD1-NE 3.1Å; D371-R373 IonicContact OD2-CZ 2.14Å; D371-R373 VanDerWaalsContact OD2-CZ 3.22Å; D371-R373 IonicContact OD2-NE 2.99Å; D371-R373 PolarHBondContact OD2-NE 3.17Å; D371-R373 IonicContact OD2-NH2 3.14Å; D371-R373 PolarHBondContact OD2-NH2 2.77Å; D371-S374 VanDerWaalsContact O-CB 3.26Å; D371-S374 WeakPolarHBondContact O-CB 3.39Å; D371-S374 PolarHBondContact O-N 3.28Å; D371-V380 HydrophobicContact CB-CG2 3.99Å
372N86.5Confident88.1Confident30 Ų3057 Ų5716%0.1627%0.271CS..THydrogen-bonded Turntrans-60.6-21-179.4-167.733.2000114Y337 F339 N356 S374Y337-N372 WeakPolarHBondContact CD1-OD1 3.4Å; Y337-N372 WeakPolarHBondContact CD2-OD1 3.3Å; Y337-N372 WeakPolarHBondContact CE1-OD1 3.26Å; Y337-N372 WeakPolarHBondContact CE2-ND2 3.23Å; Y337-N372 VanDerWaalsContact CE2-OD1 3.25Å; Y337-N372 WeakPolarHBondContact CE2-OD1 3.48Å; Y337-N372 VanDerWaalsContact CG-OD1 3.25Å; Y337-N372 PolarHBondContact OH-ND2 2.74Å; F339-N372 HydrophobicContact CZ-CB 4.48Å; N356-N372 HydrophobicContact CB-CB 4.07Å; N356-N372 VanDerWaalsContact O-CB 3.29Å; N356-N372 WeakPolarHBondContact O-CB 3.23Å; N356-N372 PolarHBondContact O-N 3.2Å; N372-S374 PolarHBondContact O-N 3.32Å
373R84.8Confident87.9Confident184 Ų18457.1 Ų57.169%0.69427%0.272SS*.THydrogen-bonded Turntrans-72-19.3174.4-56.1174.8-58.9162.47.6112.2N356 D371N356-R373 HydrophobicContact CB-CG 3.97Å; D371-R373 PolarHBondContact O-N 3.47Å; D371-R373 VanDerWaalsContact O-N 3.16Å; D371-R373 VanDerWaalsContact OD1-CB 3.31Å; D371-R373 WeakPolarHBondContact OD1-CB 3.49Å; D371-R373 VanDerWaalsContact OD1-CG 3.29Å; D371-R373 WeakPolarHBondContact OD1-CG 3.45Å; D371-R373 PolarHBondContact OD1-N 2.69Å; D371-R373 IonicContact OD1-NE 3.62Å; D371-R373 PolarHBondContact OD1-NE 3.33Å; D371-R373 VanDerWaalsContact OD1-NE 3.1Å; D371-R373 IonicContact OD2-CZ 2.14Å; D371-R373 VanDerWaalsContact OD2-CZ 3.22Å; D371-R373 IonicContact OD2-NE 2.99Å; D371-R373 PolarHBondContact OD2-NE 3.17Å; D371-R373 IonicContact OD2-NH2 3.14Å; D371-R373 PolarHBondContact OD2-NH2 2.77Å
374S81Confident87.7Confident35 Ų3553.6 Ų53.625%0.24527%0.266CS..SBendtrans-88.2125.5178.4179.70000110.7D371 N372 K376D371-S374 VanDerWaalsContact O-CB 3.26Å; D371-S374 WeakPolarHBondContact O-CB 3.39Å; D371-S374 PolarHBondContact O-N 3.28Å; N372-S374 PolarHBondContact O-N 3.32Å; S374-K376 PolarHBondContact O-N 3.03Å; S374-K376 VanDerWaalsContact O-N 3.14Å; S374-K376 WeakPolarHBondContact OG-CB 3.11Å; S374-K376 PolarHBondContact OG-N 3.34Å
375T75.3Confident87.4Confident115 Ų11556.7 Ų56.771%0.70628%0.279SS*.SBendtrans-66.9-9.2170.6-32.60000112.6R377T375-R377 PolarHBondContact O-N 3.16Å
376K81.4Confident87.1Confident152 Ų15259.1 Ų59.166%0.66130%0.297SS*.  trans-75.9117.1175-57.6-179.1179.6177.50110S374 T378S374-K376 PolarHBondContact O-N 3.03Å; S374-K376 VanDerWaalsContact O-N 3.14Å; S374-K376 WeakPolarHBondContact OG-CB 3.11Å; S374-K376 PolarHBondContact OG-N 3.34Å; K376-T378 VanDerWaalsContact C-N 3.29Å; K376-T378 PolarHBondContact O-N 3.01Å
377R83.5Confident86.4Confident113 Ų11360.8 Ų60.843%0.42632%0.318SS..  trans-75.1-14.1178-59.9-176.7-178.1-152.9-1.8114.1I338 F339 H340 T375I338-R377 VanDerWaalsContact CD1-NH1 3.29Å; I338-R377 WeakPolarHBondContact O-CB 3.47Å; I338-R377 VanDerWaalsContact O-CD 3.32Å; I338-R377 WeakPolarHBondContact O-CD 3.45Å; I338-R377 VanDerWaalsContact O-CG 3.22Å; I338-R377 WeakPolarHBondContact O-CG 3.22Å; F339-R377 WeakPolarHBondContact CA-O 3.09Å; H340-R377 WeakPolarHBondContact CD2-CB 3.3Å; H340-R377 PolarHBondContact N-O 2.14Å; T375-R377 PolarHBondContact O-N 3.16Å
378T87.6Confident85.8Confident58 Ų5864.4 Ų64.436%0.35634%0.344SS..SBendtrans-65.1151166.650.60000111.3H340 K376H340-T378 VanDerWaalsContact CE1-CG2 3.42Å; H340-T378 WeakPolarHBondContact CE1-CG2 3.49Å; K376-T378 VanDerWaalsContact C-N 3.29Å; K376-T378 PolarHBondContact O-N 3.01Å
379P87.3Confident85.6Confident13 Ų1364.5 Ų64.58%0.08434%0.344CS..  trans-58.3143166.628.4-37.1000111H340 V368 L369 W370 R382H340-P379 WeakPolarHBondContact O-CD 3.3Å; V368-P379 HydrophobicContact CB-CB 3.88Å; V368-P379 HydrophobicContact CB-CG 4.28Å; V368-P379 HydrophobicContact CG1-CG 4.43Å; L369-P379 CarbonylContact O-C 3.53Å; L369-P379 WeakPolarHBondContact O-CA 3.21Å; L369-P379 WeakPolarHBondContact O-CB 3.29Å; W370-P379 HydrophobicContact CG-CB 4.42Å; P379-R382 HydrophobicContact CB-CG 4.47Å; P379-R382 HydrophobicContact CG-CG 4.16Å
380V87.5Confident85.4Confident86 Ų8664 Ų6452%0.52134%0.342SS..SBendtrans-78-36.7178.9177.50000110.3L369 D371L369-V380 PolarHBondContact O-N 3.35Å; D371-V380 HydrophobicContact CB-CG2 3.99Å
381Q87.5Confident85.3Confident70 Ų7067.2 Ų67.233%0.32736%0.362SS..EExtended strand (participates in β ladder)trans-138.3151.9-179.9-165.3171.3600110.2L369 L425L369-Q381 HydrophobicContact CB-CB 4.46Å; L369-Q381 PolarHBondContact N-O 3.19Å; L369-Q381 PolarHBondContact O-N 3.46Å; Q381-L425 HydrophobicContact CB-CD1 4.33Å; Q381-L425 HydrophobicContact CG-CB 4.18Å; Q381-L425 HydrophobicContact CG-CD1 4.08Å
382R89.4Confident85.2Confident86 Ų8670.6 Ų70.633%0.32538%0.377SS..EExtended strand (participates in β ladder)trans-138.5148.5174.1-50.9-168.7-174.1166.23109.6Q342 I367 V368 P379Q342-R382 VanDerWaalsContact OE1-CZ 3.26Å; I367-R382 CarbonylContact O-C 3.56Å; I367-R382 VanDerWaalsContact O-CA 3.3Å; I367-R382 WeakPolarHBondContact O-CA 3.4Å; V368-R382 HydrophobicContact CG1-CB 4.35Å; V368-R382 HydrophobicContact CG1-CG 3.89Å; P379-R382 HydrophobicContact CB-CG 4.47Å; P379-R382 HydrophobicContact CG-CG 4.16Å
383T90.4Very high85.4Confident4 Ų470 Ų703%0.02537%0.374CS..  trans-73.1144166.860.90000110.4I367 W420 L425I367-T383 HydrophobicContact CB-CG2 3.79Å; I367-T383 HydrophobicContact CD1-CG2 4.35Å; I367-T383 HydrophobicContact CG1-CG2 4.41Å; I367-T383 PolarHBondContact N-OG1 2.95Å; I367-T383 PolarHBondContact O-N 2.85Å; T383-W420 HydrophobicContact CG2-CD2 4.15Å; T383-W420 HydrophobicContact CG2-CE3 3.68Å; T383-W420 HydrophobicContact CG2-CH2 3.58Å; T383-W420 HydrophobicContact CG2-CZ2 4.06Å; T383-W420 HydrophobicContact CG2-CZ3 3.37Å; T383-L425 WeakPolarHBondContact CA-O 3.45Å; T383-L425 HydrophobicContact CG2-CB 3.96Å; T383-L425 HydrophobicContact CG2-CD2 4.31Å; T383-L425 WeakPolarHBondContact CG2-O 3.32Å
384P87Confident85.8Confident64 Ų6461.2 Ų61.242%0.41634%0.341SS..  trans-73.3139.4172.830-33000110.5S386 L425 G426P384-S386 PolarHBondContact O-N 2.94Å; P384-L425 WeakPolarHBondContact CD-O 3.35Å; P384-G426 WeakPolarHBondContact CD-O 3.4Å; P384-G426 WeakPolarHBondContact CG-O 3.36Å
385L85.1Confident86.3Confident101 Ų10162.6 Ų62.653%0.52934%0.343SS..  trans-70.1113.2171.4-167.467.8000109.1S364 H390S364-L385 WeakPolarHBondContact O-CD1 3.4Å; L385-H390 WeakPolarHBondContact CD1-O 3.49Å
386S82Confident87Confident53 Ų5357.6 Ų57.637%0.37131%0.314SS..  trans-151.2154.8-171.6178.60000110.5P384 S388 A389P384-S386 PolarHBondContact O-N 2.94Å; S386-S388 PolarHBondContact O-N 3.31Å; S386-A389 CarbonylContact O-C 3.43Å; S386-A389 WeakPolarHBondContact O-CA 3.09Å; S386-A389 WeakPolarHBondContact O-CB 3.5Å; S386-A389 PolarHBondContact O-N 2.92Å
387A76.8Confident87.5Confident81 Ų8150.8 Ų50.867%0.66929%0.285SS*.THydrogen-bonded Turntrans-62.4-26.8178.200000113.4A389 K416A387-A389 VanDerWaalsContact C-N 3.28Å; A387-K416 PolarHBondContact O-NZ 3.24Å
388S81.6Confident87.8Confident77 Ų7747.1 Ų47.154%0.53827%0.273SS..THydrogen-bonded Turntrans-74.1-19.5172.2-48.10000113.2S386 P428 A431S386-S388 PolarHBondContact O-N 3.31Å; S388-P428 VanDerWaalsContact O-CG 3.28Å; S388-P428 WeakPolarHBondContact O-CG 3.35Å; S388-A431 WeakPolarHBondContact O-CB 3.12Å
389A86.2Confident87.9Confident2 Ų245.3 Ų45.32%0.01726%0.261CS..SBendtrans-97.4-170.7175.200000110.4S386 A387 K416 W420S386-A389 CarbonylContact O-C 3.43Å; S386-A389 WeakPolarHBondContact O-CA 3.09Å; S386-A389 WeakPolarHBondContact O-CB 3.5Å; S386-A389 PolarHBondContact O-N 2.92Å; A387-A389 VanDerWaalsContact C-N 3.28Å; A389-K416 PolarHBondContact O-NZ 3.32Å; A389-W420 HydrophobicContact CB-CH2 3.71Å; A389-W420 HydrophobicContact CB-CZ2 4.05Å
390H89.5Confident87.8Confident0 Ų044.9 Ų44.90%026%0.258CS..  trans-72.5144.3170.5-59.6-37.3000110.6L385 V394 S410 S412 D414 K416 C418L385-H390 WeakPolarHBondContact CD1-O 3.49Å; H390-V394 HydrophobicContact CB-CG2 4.32Å; H390-S410 PolarHBondContact CE1-O 3.49Å; H390-S410 VanDerWaalsContact CE1-O 3.3Å; H390-S410 WeakPolarHBondContact NE2-CB 3.36Å; H390-S410 PolarHBondContact NE2-O 3.44Å; H390-S410 VanDerWaalsContact NE2-O 3.1Å; H390-S410 PolarHBondContact NE2-OG 3.03Å; H390-S412 VanDerWaalsContact CG-CB 3.43Å; H390-S412 VanDerWaalsContact ND1-CB 3.29Å; H390-S412 WeakPolarHBondContact ND1-CB 3.5Å; H390-D414 WeakPolarHBondContact CA-OD2 3.38Å; H390-K416 PolarHBondContact CE1-O 3.23Å; H390-C418 VanDerWaalsContact CE1-CB 3.5Å; H390-C418 WeakPolarHBondContact CE1-CB 3.46Å; H390-C418 PolarHBondContact CE1-SG 2.82Å
391T89Confident87.4Confident68 Ų6841.7 Ų41.742%0.41724%0.243SC..  trans-122.11.1172.858.50000113.1D414T391-D414 PolarHBondContact N-OD2 3.07Å
392H89.8Confident87Confident91 Ų9141.4 Ų41.442%0.42125%0.249SC..SBendtrans-126.5167-176.7-73.166.9000109G365 V394 S412 D414G365-H392 VanDerWaalsContact CA-O 3.26Å; G365-H392 WeakPolarHBondContact CA-O 3.28Å; H392-V394 PolarHBondContact O-N 2.75Å; H392-S412 WeakPolarHBondContact CB-OG 3.36Å; H392-S412 PolarHBondContact O-OG 3.24Å; H392-D414 HydrophobicContact CB-CB 4.05Å
393P91.3Very high86.6Confident17 Ų1742 Ų4211%0.1126%0.258CS..  trans-60135.2-174.218.3-30.4000113.3T346 Y363 H395 S412 S413T346-P393 HydrophobicContact CG2-CB 4.31Å; Y363-P393 HydrophobicContact CD2-CB 3.64Å; Y363-P393 HydrophobicContact CD2-CG 4.13Å; Y363-P393 HydrophobicContact CE2-CB 3.94Å; Y363-P393 HydrophobicContact CE2-CG 3.89Å; Y363-P393 HydrophobicContact CG-CB 4.07Å; Y363-P393 VanDerWaalsContact O-CA 3.3Å; Y363-P393 WeakPolarHBondContact O-CA 3.03Å; P393-H395 PolarHBondContact O-CD2 2.9Å; P393-H395 PolarHBondContact O-N 3.24Å; P393-H395 VanDerWaalsContact O-N 3.13Å; P393-S412 WeakPolarHBondContact O-CA 3.49Å; P393-S413 WeakPolarHBondContact CD-OG 3.42Å; P393-S413 WeakPolarHBondContact CG-OG 3.42Å; P393-S413 PolarHBondContact O-N 2.96Å; P393-S413 PolarHBondContact O-OG 3.04Å
394V92.8Very high86.1Confident0 Ų049 Ų490%030%0.295CS..  trans-85.188.6-176.5-169.40000109.7T346 S347 T362 H390 H392 A396 V397 I411T346-V394 WeakPolarHBondContact CB-O 3.33Å; T346-V394 PolarHBondContact OG1-O 3.15Å; S347-V394 PolarHBondContact OG-O 3.13Å; T362-V394 PolarHBondContact O-N 2.82Å; H390-V394 HydrophobicContact CB-CG2 4.32Å; H392-V394 PolarHBondContact O-N 2.75Å; V394-A396 VanDerWaalsContact C-N 3.31Å; V394-A396 PolarHBondContact O-N 3.43Å; V394-V397 HydrophobicContact CG1-CG2 3.5Å; V394-I411 CarbonylContact C-O 3.56Å; V394-I411 WeakPolarHBondContact CA-O 3.25Å; V394-I411 WeakPolarHBondContact CG1-O 3.34Å
395H90.5Very high85.8Confident63 Ų6348.8 Ų48.829%0.29230%0.299SS..  trans-66.5-29.5-175.2-64.2-87.3000113.8S347 P393 I411 S413 A444 T445S347-H395 WeakPolarHBondContact CB-O 2.94Å; P393-H395 PolarHBondContact O-CD2 2.9Å; P393-H395 PolarHBondContact O-N 3.24Å; P393-H395 VanDerWaalsContact O-N 3.13Å; H395-I411 PolarHBondContact N-O 2.92Å; H395-I411 VanDerWaalsContact N-O 3.11Å; H395-S413 PolarHBondContact CD2-OG 3.36Å; H395-S413 WeakPolarHBondContact NE2-CB 3.47Å; H395-S413 PolarHBondContact NE2-OG 3.46Å; H395-A444 PolarHBondContact CD2-O 3.17Å; H395-T445 VanDerWaalsContact CB-O 3.23Å; H395-T445 WeakPolarHBondContact CB-O 3.36Å
396A90.8Very high85.8Confident10 Ų1045.1 Ų45.18%0.08328%0.279CS..EExtended strand (participates in β ladder)trans-141.3139.5178.300000112.2V394 S410 I411 M447V394-A396 VanDerWaalsContact C-N 3.31Å; V394-A396 PolarHBondContact O-N 3.43Å; A396-S410 WeakPolarHBondContact O-CA 3.46Å; A396-I411 HydrophobicContact CB-CB 4.5Å; A396-I411 PolarHBondContact O-N 2.91Å; A396-M447 HydrophobicContact CB-CB 3.62Å
397V92.1Very high86.1Confident9 Ų943.7 Ų43.76%0.05527%0.267CS..EExtended strand (participates in β ladder)trans-135.5125.7173.7176.20000107.8S347 T349 I359 V394 L408 L409S347-V397 WeakPolarHBondContact OG-CG2 3.35Å; T349-V397 HydrophobicContact CG2-CB 4.5Å; T349-V397 HydrophobicContact CG2-CG1 3.91Å; I359-V397 HydrophobicContact CG2-CG1 4.06Å; V394-V397 HydrophobicContact CG1-CG2 3.5Å; V397-L408 HydrophobicContact CG1-CD1 3.47Å; V397-L408 VanDerWaalsContact CG1-CD1 3.47Å; V397-L408 HydrophobicContact CG1-CD2 4.45Å; V397-L408 HydrophobicContact CG1-CG 4.17Å; V397-L409 WeakPolarHBondContact CA-O 3.3Å
398M90.1Very high86.7Confident37 Ų3739.9 Ų39.918%0.18224%0.235CC..EExtended strand (participates in β ladder)trans-144.7145.3-176.3-50.2-168.4-3500110.7L409 M447 F449M398-L409 PolarHBondContact N-O 3.35Å; M398-L409 PolarHBondContact O-N 2.89Å; M398-M447 HydrophobicContact CE-CB 4.07Å; M398-M447 HydrophobicContact CE-CE 4.08Å; M398-M447 HydrophobicContact CE-CG 3.52Å; M398-M447 HydrophobicContact CE-SD 3.72Å; M398-M447 HydrophobicContact CG-SD 4.31Å; M398-M447 HydrophobicContact SD-CB 3.9Å; M398-M447 HydrophobicContact SD-CG 4.03Å; M398-M447 VanDerWaalsContact SD-O 3.41Å; M398-M447 HydrophobicContact SD-SD 4.34Å; M398-F449 HydrophobicContact CB-CE2 4.03Å; M398-F449 HydrophobicContact CB-CZ 4.4Å; M398-F449 HydrophobicContact CE-CD1 4.31Å; M398-F449 HydrophobicContact CE-CD2 3.65Å; M398-F449 HydrophobicContact CE-CE1 4.07Å; M398-F449 HydrophobicContact CE-CE2 3.39Å; M398-F449 HydrophobicContact CE-CG 4.07Å; M398-F449 HydrophobicContact CE-CZ 3.57Å
399I89Confident87.2Confident20 Ų2036.2 Ų36.210%0.10321%0.21CC..EExtended strand (participates in β ladder)trans-99.9137-178.3-65.4165.7000110.4T349 F350 A351 T352 I359 H406 L408T349-I399 HydrophobicContact CG2-CD1 4.33Å; T349-I399 HydrophobicContact CG2-CG1 4.43Å; F350-I399 WeakPolarHBondContact O-CD1 3.44Å; A351-I399 VanDerWaalsContact CA-CD1 3.49Å; A351-I399 HydrophobicContact CB-CD1 4.08Å; T352-I399 HydrophobicContact CG2-CB 4.45Å; I359-I399 HydrophobicContact CD1-CD1 3.84Å; I359-I399 HydrophobicContact CD1-CG1 4.4Å; I399-H406 HydrophobicContact CG2-CB 4.41Å; I399-L408 HydrophobicContact CD1-CD1 4.36Å; I399-L408 HydrophobicContact CG1-CD1 3.54Å
400A84.5Confident87.4Confident3 Ų336.1 Ų36.13%0.02521%0.209CC..EExtended strand (participates in β ladder)trans-146.299.9-159.800000111.6N407 L409 F449 V454 R471A400-N407 WeakPolarHBondContact CA-O 3.13Å; A400-N407 WeakPolarHBondContact CB-O 3.39Å; A400-N407 PolarHBondContact N-O 2.94Å; A400-N407 PolarHBondContact O-N 2.8Å; A400-L409 HydrophobicContact CB-CD1 4Å; A400-L409 HydrophobicContact CB-CD2 4.47Å; A400-L409 HydrophobicContact CB-CG 3.78Å; A400-F449 HydrophobicContact CB-CE1 4.08Å; A400-F449 HydrophobicContact CB-CE2 3.58Å; A400-F449 HydrophobicContact CB-CZ 3.27Å; A400-V454 HydrophobicContact CB-CG1 3.59Å; A400-V454 WeakPolarHBondContact O-CG1 3.32Å; A400-R471 PolarHBondContact O-NH1 2.61Å; A400-R471 VanDerWaalsContact O-NH1 3.11Å
401G79.5Confident87.5Confident20 Ų2036.1 Ų36.121%0.20621%0.209CC..EExtended strand (participates in β ladder)trans170.2-144.9175.500000114.4Y353 A405 V454Y353-G401 PolarHBondContact OH-O 3.46Å; G401-A405 VanDerWaalsContact CA-O 3.23Å; G401-A405 WeakPolarHBondContact CA-O 3.37Å; G401-V454 VanDerWaalsContact N-CG1 3.33Å
402S79.9Confident87.6Confident63 Ų6332.9 Ų32.944%0.44119%0.189SC..EExtended strand (participates in β ladder)trans-124.3169.3166.669.80000109.4Y353 N404 A405 H406Y353-S402 VanDerWaalsContact CE2-C 3.49Å; Y353-S402 WeakPolarHBondContact OH-CA 3.45Å; S402-N404 PolarHBondContact O-N 3Å; S402-A405 PolarHBondContact N-O 3.01Å; S402-A405 CarbonylContact O-C 3.54Å; S402-A405 PolarHBondContact O-N 3Å; S402-H406 WeakPolarHBondContact O-CB 3.4Å; S402-H406 PolarHBondContact O-N 3.33Å
403L80Confident87.6Confident100 Ų10029.5 Ų29.552%0.52418%0.176SC..THydrogen-bonded Turntrans-43.2-46.8179.2176.360.2000113.3Y353 H406Y353-L403 HydrophobicContact CD1-CB 4.15Å; Y353-L403 HydrophobicContact CD1-CD1 4.16Å; Y353-L403 HydrophobicContact CE1-CB 4.44Å; Y353-L403 HydrophobicContact CG-CB 4.45Å; Y353-L403 HydrophobicContact CG-CD1 4.08Å; L403-H406 PolarHBondContact O-ND1 2.84Å
404N79.6Confident87.3Confident151 Ų15129.6 Ų29.681%0.80718%0.176SC*.THydrogen-bonded Turntrans-86.9-8.2-175.9-60.3-10000114.3S402S402-N404 PolarHBondContact O-N 3Å
405A81.6Confident86.9Confident59 Ų5929.6 Ų29.649%0.48818%0.176SC..EExtended strand (participates in β ladder)trans-153.571.2-174.300000109.3G401 S402G401-A405 VanDerWaalsContact CA-O 3.23Å; G401-A405 WeakPolarHBondContact CA-O 3.37Å; S402-A405 PolarHBondContact N-O 3.01Å; S402-A405 CarbonylContact O-C 3.54Å; S402-A405 PolarHBondContact O-N 3Å
406H84.6Confident86.8Confident23 Ų2328.5 Ų28.511%0.10617%0.17CC..EExtended strand (participates in β ladder)trans-106.3117.7-177.458.1-96.6000111Y353 H354 I399 S402 L403Y353-H406 HydrophobicContact CD2-CB 3.66Å; Y353-H406 AromaticContact CD2-CG 3.95Å; Y353-H406 HydrophobicContact CE2-CB 3.72Å; H354-H406 AromaticContact NE2-CE1 3.49Å; H354-H406 PolarHBondContact NE2-CE1 2.88Å; H354-H406 AromaticContact NE2-NE2 3.82Å; I399-H406 HydrophobicContact CG2-CB 4.41Å; S402-H406 WeakPolarHBondContact O-CB 3.4Å; S402-H406 PolarHBondContact O-N 3.33Å; L403-H406 PolarHBondContact O-ND1 2.84Å
407N88.7Confident86.8Confident24 Ų2428 Ų2813%0.12817%0.166CC..EExtended strand (participates in β ladder)trans-105.5132.3177.9-61.1-5.1000109A400 L409 W420A400-N407 WeakPolarHBondContact CA-O 3.13Å; A400-N407 WeakPolarHBondContact CB-O 3.39Å; A400-N407 PolarHBondContact N-O 2.94Å; A400-N407 PolarHBondContact O-N 2.8Å; N407-L409 HydrophobicContact CB-CD2 4.33Å; N407-W420 CarbonylContact C-O 3.41Å; N407-W420 WeakPolarHBondContact CA-O 3.32Å
408L90.2Very high86.7Confident0 Ų027.6 Ų27.60%016%0.163CC..EExtended strand (participates in β ladder)trans-77.9123.3168.2-178.870.1000109.1I359 I367 V397 I399 T419 W420 L422 L425I359-L408 HydrophobicContact CD1-CD1 3.78Å; I359-L408 HydrophobicContact CD1-CD2 4.17Å; I359-L408 HydrophobicContact CG2-CD1 4.13Å; I359-L408 HydrophobicContact CG2-CD2 3.79Å; I367-L408 HydrophobicContact CG2-CD2 3.88Å; V397-L408 HydrophobicContact CG1-CD1 3.47Å; V397-L408 VanDerWaalsContact CG1-CD1 3.47Å; V397-L408 HydrophobicContact CG1-CD2 4.45Å; V397-L408 HydrophobicContact CG1-CG 4.17Å; I399-L408 HydrophobicContact CD1-CD1 4.36Å; I399-L408 HydrophobicContact CG1-CD1 3.54Å; L408-T419 CarbonylContact O-C 3.59Å; L408-T419 WeakPolarHBondContact O-CA 3.42Å; L408-W420 HydrophobicContact CB-CB 4.26Å; L408-W420 PolarHBondContact N-O 3.25Å; L408-W420 PolarHBondContact O-N 3.33Å; L408-L422 HydrophobicContact CB-CD2 3.81Å; L408-L422 HydrophobicContact CD2-CD2 4.18Å; L408-L422 HydrophobicContact CG-CD2 4.43Å; L408-L425 HydrophobicContact CD2-CD2 4.28Å
409L91.2Very high86.7Confident0 Ų025.9 Ų25.90%016%0.155CC..EExtended strand (participates in β ladder)trans-102.6146.9170.3-49.2-164.6000109.8V397 M398 A400 N407 T419 M447 F449V397-L409 WeakPolarHBondContact CA-O 3.3Å; M398-L409 PolarHBondContact N-O 3.35Å; M398-L409 PolarHBondContact O-N 2.89Å; A400-L409 HydrophobicContact CB-CD1 4Å; A400-L409 HydrophobicContact CB-CD2 4.47Å; A400-L409 HydrophobicContact CB-CG 3.78Å; N407-L409 HydrophobicContact CB-CD2 4.33Å; L409-T419 HydrophobicContact CD2-CG2 3.63Å; L409-M447 HydrophobicContact CB-CE 3.83Å; L409-M447 HydrophobicContact CB-SD 4.39Å; L409-M447 HydrophobicContact CD1-CE 3.72Å; L409-M447 HydrophobicContact CG-CE 4.42Å; L409-F449 HydrophobicContact CD1-CE1 3.6Å; L409-F449 HydrophobicContact CD1-CZ 3.57Å; L409-F449 HydrophobicContact CG-CZ 4.12Å
410S91.6Very high86.7Confident0 Ų025 Ų250%015%0.15CC..EExtended strand (participates in β ladder)trans-146.8137.2-179.752.40000110.1I367 H390 A396 C418 W420I367-S410 VanDerWaalsContact CD1-OG 3.32Å; I367-S410 WeakPolarHBondContact CD1-OG 3.29Å; H390-S410 PolarHBondContact CE1-O 3.49Å; H390-S410 VanDerWaalsContact CE1-O 3.3Å; H390-S410 WeakPolarHBondContact NE2-CB 3.36Å; H390-S410 PolarHBondContact NE2-O 3.44Å; H390-S410 VanDerWaalsContact NE2-O 3.1Å; H390-S410 PolarHBondContact NE2-OG 3.03Å; A396-S410 WeakPolarHBondContact O-CA 3.46Å; S410-C418 PolarHBondContact N-O 2.73Å; S410-C418 PolarHBondContact O-N 3.24Å; S410-C418 PolarHBondContact OG-O 3.04Å; S410-W420 PolarHBondContact OG-NE1 2.99Å
411I91.5Very high86.9Confident0 Ų026.1 Ų26.10%016%0.158CC..EExtended strand (participates in β ladder)trans-118.3140179.6-73.1-170.6000109.9V394 H395 A396 L417 A444 M447 V459V394-I411 CarbonylContact C-O 3.56Å; V394-I411 WeakPolarHBondContact CA-O 3.25Å; V394-I411 WeakPolarHBondContact CG1-O 3.34Å; H395-I411 PolarHBondContact N-O 2.92Å; H395-I411 VanDerWaalsContact N-O 3.11Å; A396-I411 HydrophobicContact CB-CB 4.5Å; A396-I411 PolarHBondContact O-N 2.91Å; I411-L417 HydrophobicContact CD1-CD1 4.06Å; I411-L417 HydrophobicContact CG1-CB 4.47Å; I411-L417 HydrophobicContact CG1-CD1 4.03Å; I411-A444 HydrophobicContact CG2-CB 3.37Å; I411-M447 HydrophobicContact CD1-CB 3.94Å; I411-M447 HydrophobicContact CD1-CE 4.11Å; I411-M447 HydrophobicContact CD1-CG 3.57Å; I411-M447 HydrophobicContact CD1-SD 3.61Å; I411-M447 HydrophobicContact CG1-CE 4.38Å; I411-M447 HydrophobicContact CG1-CG 4.33Å; I411-M447 HydrophobicContact CG1-SD 3.72Å; I411-V459 HydrophobicContact CD1-CB 4.38Å; I411-V459 HydrophobicContact CD1-CG1 3.9Å; I411-V459 HydrophobicContact CD1-CG2 3.68Å
412S91Very high87.1Confident0 Ų025.6 Ų25.60%015%0.151CC..  trans-129.9152.9-176.1169.70000110.4H390 H392 P393 D414 G415 K416H390-S412 VanDerWaalsContact CG-CB 3.43Å; H390-S412 VanDerWaalsContact ND1-CB 3.29Å; H390-S412 WeakPolarHBondContact ND1-CB 3.5Å; H392-S412 WeakPolarHBondContact CB-OG 3.36Å; H392-S412 PolarHBondContact O-OG 3.24Å; P393-S412 WeakPolarHBondContact O-CA 3.49Å; S412-D414 VanDerWaalsContact CB-OD1 3.31Å; S412-D414 WeakPolarHBondContact CB-OD1 3.39Å; S412-D414 PolarHBondContact O-N 3.21Å; S412-D414 PolarHBondContact OG-N 3.16Å; S412-D414 PolarHBondContact OG-OD1 2.8Å; S412-D414 PolarHBondContact OG-OD2 2.69Å; S412-G415 PolarHBondContact O-N 3.18Å; S412-K416 PolarHBondContact N-O 2.86Å
413S88.2Confident87.2Confident21 Ų2129.3 Ų29.315%0.14717%0.166CC..THydrogen-bonded Turntrans-66-12.3176.89.10000113.6P393 H395 G415 A443P393-S413 WeakPolarHBondContact CD-OG 3.42Å; P393-S413 WeakPolarHBondContact CG-OG 3.42Å; P393-S413 PolarHBondContact O-N 2.96Å; P393-S413 PolarHBondContact O-OG 3.04Å; H395-S413 PolarHBondContact CD2-OG 3.36Å; H395-S413 WeakPolarHBondContact NE2-CB 3.47Å; H395-S413 PolarHBondContact NE2-OG 3.46Å; S413-G415 PolarHBondContact O-N 2.93Å; S413-A443 WeakPolarHBondContact O-CB 3.4Å
414D86.3Confident87.3Confident19 Ų1930.7 Ų30.710%0.10217%0.171CC..THydrogen-bonded Turntrans-66.9-9.1167.45639.8000113.7H390 T391 H392 S412 K416H390-D414 WeakPolarHBondContact CA-OD2 3.38Å; T391-D414 PolarHBondContact N-OD2 3.07Å; H392-D414 HydrophobicContact CB-CB 4.05Å; S412-D414 VanDerWaalsContact CB-OD1 3.31Å; S412-D414 WeakPolarHBondContact CB-OD1 3.39Å; S412-D414 PolarHBondContact O-N 3.21Å; S412-D414 PolarHBondContact OG-N 3.16Å; S412-D414 PolarHBondContact OG-OD1 2.8Å; S412-D414 PolarHBondContact OG-OD2 2.69Å; D414-K416 VanDerWaalsContact OD1-CB 3.24Å; D414-K416 WeakPolarHBondContact OD1-CB 3.34Å; D414-K416 VanDerWaalsContact OD1-CG 3.31Å; D414-K416 WeakPolarHBondContact OD1-CG 3.5Å; D414-K416 PolarHBondContact OD1-N 2.79Å
415G84.7Confident87.4Confident0 Ų023.5 Ų23.50%013%0.132CC..SBendtrans80.521.9-179.500000113.7S412 S413 L434 V442S412-G415 PolarHBondContact O-N 3.18Å; S413-G415 PolarHBondContact O-N 2.93Å; G415-L434 WeakPolarHBondContact O-CA 3.48Å; G415-L434 WeakPolarHBondContact O-CB 3.28Å; G415-L434 WeakPolarHBondContact O-CG 3.46Å; G415-L434 PolarHBondContact O-N 2.79Å; G415-V442 WeakPolarHBondContact CA-O 3.33Å
416K88.1Confident87.4Confident40 Ų4022.6 Ų22.617%0.17413%0.128CC..EExtended strand (participates in β ladder)trans-96.1137.7170-61170.9-168.3169.10111.5A387 A389 H390 S412 D414A387-K416 PolarHBondContact O-NZ 3.24Å; A389-K416 PolarHBondContact O-NZ 3.32Å; H390-K416 PolarHBondContact CE1-O 3.23Å; S412-K416 PolarHBondContact N-O 2.86Å; D414-K416 VanDerWaalsContact OD1-CB 3.24Å; D414-K416 WeakPolarHBondContact OD1-CB 3.34Å; D414-K416 VanDerWaalsContact OD1-CG 3.31Å; D414-K416 WeakPolarHBondContact OD1-CG 3.5Å; D414-K416 PolarHBondContact OD1-N 2.79Å
417L90.1Very high87.4Confident0 Ų028.8 Ų28.80%016%0.158CC..EExtended strand (participates in β ladder)trans-98.7109.5157.2179.6130.9000108I411 T419 M432 L434 M447 F457I411-L417 HydrophobicContact CD1-CD1 4.06Å; I411-L417 HydrophobicContact CG1-CB 4.47Å; I411-L417 HydrophobicContact CG1-CD1 4.03Å; L417-T419 HydrophobicContact CD2-CG2 3.88Å; L417-M432 HydrophobicContact CB-CE 4.48Å; L417-M432 HydrophobicContact CD2-CE 3.97Å; L417-M432 PolarHBondContact N-O 3.32Å; L417-M432 PolarHBondContact O-N 3.37Å; L417-L434 HydrophobicContact CB-CD1 4.37Å; L417-L434 HydrophobicContact CB-CD2 4.1Å; L417-L434 HydrophobicContact CB-CG 4.28Å; L417-M447 HydrophobicContact CD1-CE 3.46Å; L417-M447 VanDerWaalsContact CD1-CE 3.46Å; L417-F457 HydrophobicContact CD1-CD1 4.48Å; L417-F457 HydrophobicContact CD1-CD2 3.99Å; L417-F457 HydrophobicContact CD1-CE1 4.36Å; L417-F457 HydrophobicContact CD1-CE2 3.89Å; L417-F457 HydrophobicContact CD1-CG 4.31Å; L417-F457 HydrophobicContact CD1-CZ 4.1Å
418C89.5Confident87.2Confident0 Ų028.8 Ų28.80%016%0.159CC..EExtended strand (participates in β ladder)trans-102.3128.8176.1-70.40000110H390 S410 W420 P428H390-C418 VanDerWaalsContact CE1-CB 3.5Å; H390-C418 WeakPolarHBondContact CE1-CB 3.46Å; H390-C418 PolarHBondContact CE1-SG 2.82Å; S410-C418 PolarHBondContact N-O 2.73Å; S410-C418 PolarHBondContact O-N 3.24Å; S410-C418 PolarHBondContact OG-O 3.04Å; C418-W420 HydrophobicContact CB-CZ2 4.14Å; C418-P428 HydrophobicContact CB-CB 4.25Å
419T90.6Very high87Confident1 Ų135.1 Ų35.11%0.00619%0.188CC..EExtended strand (participates in β ladder)trans-103.8135.7173.995.60000109.7L408 L409 L417 P428 Q429 Q430 R471L408-T419 CarbonylContact O-C 3.59Å; L408-T419 WeakPolarHBondContact O-CA 3.42Å; L409-T419 HydrophobicContact CD2-CG2 3.63Å; L417-T419 HydrophobicContact CD2-CG2 3.88Å; T419-P428 CarbonylContact O-C 3.48Å; T419-P428 WeakPolarHBondContact O-CA 3.42Å; T419-P428 WeakPolarHBondContact O-CB 3.11Å; T419-Q429 PolarHBondContact O-N 3.16Å; T419-Q430 HydrophobicContact CG2-CB 4.1Å; T419-Q430 WeakPolarHBondContact CG2-O 3.24Å; T419-Q430 PolarHBondContact N-O 3.18Å; T419-Q430 PolarHBondContact O-N 2.95Å; T419-Q430 WeakPolarHBondContact OG1-CB 3.2Å; T419-Q430 PolarHBondContact OG1-N 2.7Å; T419-R471 HydrophobicContact CG2-CG 4.33Å
420W90.3Very high86.7Confident1 Ų137.7 Ų37.70%0.00420%0.2CC..EExtended strand (participates in β ladder)trans-134.5146.9-174.4-48.579.1000110.1I367 T383 A389 N407 L408 S410 C418 L425 P428I367-W420 HydrophobicContact CD1-CD2 4.33Å; I367-W420 HydrophobicContact CD1-CG 4.47Å; I367-W420 HydrophobicContact CD1-CZ2 3.97Å; T383-W420 HydrophobicContact CG2-CD2 4.15Å; T383-W420 HydrophobicContact CG2-CE3 3.68Å; T383-W420 HydrophobicContact CG2-CH2 3.58Å; T383-W420 HydrophobicContact CG2-CZ2 4.06Å; T383-W420 HydrophobicContact CG2-CZ3 3.37Å; A389-W420 HydrophobicContact CB-CH2 3.71Å; A389-W420 HydrophobicContact CB-CZ2 4.05Å; N407-W420 CarbonylContact C-O 3.41Å; N407-W420 WeakPolarHBondContact CA-O 3.32Å; L408-W420 HydrophobicContact CB-CB 4.26Å; L408-W420 PolarHBondContact N-O 3.25Å; L408-W420 PolarHBondContact O-N 3.33Å; S410-W420 PolarHBondContact OG-NE1 2.99Å; C418-W420 HydrophobicContact CB-CZ2 4.14Å; W420-L425 HydrophobicContact CB-CD2 4.08Å; W420-P428 HydrophobicContact CD2-CB 3.87Å; W420-P428 HydrophobicContact CE3-CB 3.95Å; W420-P428 HydrophobicContact CH2-CB 4.07Å; W420-P428 HydrophobicContact CH2-CG 4.06Å; W420-P428 HydrophobicContact CZ2-CB 3.98Å; W420-P428 HydrophobicContact CZ2-CG 4.28Å; W420-P428 HydrophobicContact CZ3-CB 4.05Å; W420-P428 HydrophobicContact CZ3-CG 4.24Å; W420-P428 VanDerWaalsContact CZ3-N 3.32Å
421S88.3Confident86.4Confident27 Ų2740.3 Ų40.319%0.18922%0.222CC..EExtended strand (participates in β ladder)trans-84.6144.1161.4167.40000109.1D423 M424S421-D423 VanDerWaalsContact C-N 3.27Å; S421-D423 PolarHBondContact O-N 3Å; S421-D423 PolarHBondContact OG-N 3.05Å; S421-M424 CarbonylContact O-C 3.56Å; S421-M424 PolarHBondContact O-N 2.72Å
422L82.4Confident86.1Confident9 Ų941.2 Ų41.25%0.04723%0.226CC..SBendtrans-65.6-30.7176.3-63-167.6000112.5I359 L408 M424I359-L422 HydrophobicContact CD1-CD1 4.21Å; I359-L422 HydrophobicContact CD1-CD2 3.35Å; I359-L422 HydrophobicContact CD1-CG 4.46Å; L408-L422 HydrophobicContact CB-CD2 3.81Å; L408-L422 HydrophobicContact CD2-CD2 4.18Å; L408-L422 HydrophobicContact CG-CD2 4.43Å; L422-M424 VanDerWaalsContact C-N 3.31Å; L422-M424 PolarHBondContact O-N 2.94Å
423D83.3Confident85.8Confident141 Ų14146.8 Ų46.875%0.75425%0.253SS*.THydrogen-bonded Turntrans-69.8-30.2175.8-55.3-53.4000112.1S421S421-D423 VanDerWaalsContact C-N 3.27Å; S421-D423 PolarHBondContact O-N 3Å; S421-D423 PolarHBondContact OG-N 3.05Å
424M81.2Confident85.6Confident128 Ų12845.8 Ų45.863%0.63125%0.246SC*.THydrogen-bonded Turntrans-126.960.3-168.5-161.1178.5-67.700112.8S421 L422 G426S421-M424 CarbonylContact O-C 3.56Å; S421-M424 PolarHBondContact O-N 2.72Å; L422-M424 VanDerWaalsContact C-N 3.31Å; L422-M424 PolarHBondContact O-N 2.94Å; M424-G426 PolarHBondContact O-N 2.86Å
425L81.6Confident85.4Confident1 Ų147.8 Ų47.81%0.00526%0.258CS..THydrogen-bonded Turntrans-67.96.3170.1-59.5178.5000114.1L369 Q381 T383 P384 L408 W420L369-L425 HydrophobicContact CB-CD1 3.82Å; L369-L425 HydrophobicContact CD1-CD1 3.97Å; Q381-L425 HydrophobicContact CB-CD1 4.33Å; Q381-L425 HydrophobicContact CG-CB 4.18Å; Q381-L425 HydrophobicContact CG-CD1 4.08Å; T383-L425 WeakPolarHBondContact CA-O 3.45Å; T383-L425 HydrophobicContact CG2-CB 3.96Å; T383-L425 HydrophobicContact CG2-CD2 4.31Å; T383-L425 WeakPolarHBondContact CG2-O 3.32Å; P384-L425 WeakPolarHBondContact CD-O 3.35Å; L408-L425 HydrophobicContact CD2-CD2 4.28Å; W420-L425 HydrophobicContact CB-CD2 4.08Å
426G82.5Confident84.7Confident39 Ų3949.1 Ų49.140%0.40227%0.265SS..THydrogen-bonded Turntrans-73-32.2177.700000114.1P384 M424P384-G426 WeakPolarHBondContact CD-O 3.4Å; P384-G426 WeakPolarHBondContact CG-O 3.36Å; M424-G426 PolarHBondContact O-N 2.86Å
427Q84Confident83.6Confident154 Ų15457.9 Ų57.972%0.7230%0.296SS*.SBendtrans-149.1147175.4-65.7-172.91.600109.3
428P85.5Confident82.5Confident24 Ų2465.4 Ų65.416%0.15633%0.332CS..  trans-70.2135.8173.926.2-28.2000110.2S388 C418 T419 W420 Q430 A431S388-P428 VanDerWaalsContact O-CG 3.28Å; S388-P428 WeakPolarHBondContact O-CG 3.35Å; C418-P428 HydrophobicContact CB-CB 4.25Å; T419-P428 CarbonylContact O-C 3.48Å; T419-P428 WeakPolarHBondContact O-CA 3.42Å; T419-P428 WeakPolarHBondContact O-CB 3.11Å; W420-P428 HydrophobicContact CD2-CB 3.87Å; W420-P428 HydrophobicContact CE3-CB 3.95Å; W420-P428 HydrophobicContact CH2-CB 4.07Å; W420-P428 HydrophobicContact CH2-CG 4.06Å; W420-P428 HydrophobicContact CZ2-CB 3.98Å; W420-P428 HydrophobicContact CZ2-CG 4.28Å; W420-P428 HydrophobicContact CZ3-CB 4.05Å; W420-P428 HydrophobicContact CZ3-CG 4.24Å; W420-P428 VanDerWaalsContact CZ3-N 3.32Å; P428-Q430 VanDerWaalsContact C-N 3.31Å; P428-Q430 PolarHBondContact O-N 2.93Å; P428-A431 HydrophobicContact CG-CB 4.43Å
429Q85Confident81.3Confident132 Ų13270.6 Ų70.662%0.61738%0.375SS*.SBendtrans-69.1-31.8179.4-179.4176.4-10.800112T419T419-Q429 PolarHBondContact O-N 3.16Å
430Q85.4Confident80.6Confident55 Ų5577.7 Ų77.726%0.25740%0.401SS..EExtended strand (participates in β ladder)trans-149117.5171.8178.8-1712.800107.5T419 P428 R471T419-Q430 HydrophobicContact CG2-CB 4.1Å; T419-Q430 WeakPolarHBondContact CG2-O 3.24Å; T419-Q430 PolarHBondContact N-O 3.18Å; T419-Q430 PolarHBondContact O-N 2.95Å; T419-Q430 WeakPolarHBondContact OG1-CB 3.2Å; T419-Q430 PolarHBondContact OG1-N 2.7Å; P428-Q430 VanDerWaalsContact C-N 3.31Å; P428-Q430 PolarHBondContact O-N 2.93Å; Q430-R471 PolarHBondContact NE2-O 3.16Å
431A86Confident80.1Confident55 Ų5580.3 Ų80.346%0.45542%0.418SS..EExtended strand (participates in β ladder)trans-96.6131.4164.100000108.3S388 P428S388-A431 WeakPolarHBondContact O-CB 3.12Å; P428-A431 HydrophobicContact CG-CB 4.43Å
432M84.7Confident79.9Confident18 Ų1879.3 Ų79.39%0.08941%0.411CS..EExtended strand (participates in β ladder)trans-130.8121.7-177.1-170.4173.977.700110.1L417 L434 F457 A476 G477L417-M432 HydrophobicContact CB-CE 4.48Å; L417-M432 HydrophobicContact CD2-CE 3.97Å; L417-M432 PolarHBondContact N-O 3.32Å; L417-M432 PolarHBondContact O-N 3.37Å; M432-L434 HydrophobicContact CE-CD2 4.08Å; M432-F457 HydrophobicContact CE-CE1 3.82Å; M432-F457 HydrophobicContact CE-CZ 3.51Å; M432-A476 HydrophobicContact SD-CB 4.29Å; M432-G477 PolarHBondContact SD-N 3.05Å; M432-G477 VanDerWaalsContact SD-N 3.37Å
433E85.2Confident80.1Confident118 Ų11879.7 Ų79.755%0.55142%0.415SS*.EExtended strand (participates in β ladder)trans-85.2118.6-178-160.2176.5154.100110.2T435 T441E433-T435 HydrophobicContact CG-CG2 4.15Å; E433-T435 PolarHBondContact O-N 2.95Å; E433-T435 VanDerWaalsContact O-N 3.08Å; E433-T441 HydrophobicContact CG-CG2 3.91Å; E433-T441 WeakPolarHBondContact OE1-CG2 3.47Å
434L83.1Confident80.4Confident0 Ų073 Ų730%038%0.379CS..  trans-78.392.6-179.2-57.9177.8000108.7G415 L417 M432 V442 A444 F457 V459 I478G415-L434 WeakPolarHBondContact O-CA 3.48Å; G415-L434 WeakPolarHBondContact O-CB 3.28Å; G415-L434 WeakPolarHBondContact O-CG 3.46Å; G415-L434 PolarHBondContact O-N 2.79Å; L417-L434 HydrophobicContact CB-CD1 4.37Å; L417-L434 HydrophobicContact CB-CD2 4.1Å; L417-L434 HydrophobicContact CB-CG 4.28Å; M432-L434 HydrophobicContact CE-CD2 4.08Å; L434-V442 HydrophobicContact CB-CB 4.2Å; L434-V442 WeakPolarHBondContact O-CB 3.43Å; L434-V442 WeakPolarHBondContact O-CG2 3.41Å; L434-V442 PolarHBondContact O-N 3.31Å; L434-A444 HydrophobicContact CD1-CB 4.32Å; L434-F457 HydrophobicContact CD2-CE2 4.21Å; L434-F457 HydrophobicContact CD2-CZ 4.23Å; L434-V459 HydrophobicContact CD1-CG1 4.23Å; L434-V459 HydrophobicContact CD1-CG2 4.26Å; L434-I478 HydrophobicContact CB-CD1 3.97Å; L434-I478 HydrophobicContact CD2-CD1 4.45Å; L434-I478 HydrophobicContact CD2-CG1 4.25Å
435T81.9Confident80.7Confident60 Ų6068 Ų6837%0.36836%0.356SS..BIsolated β-bridgetrans-116.3143.4174.755.90000109.9E433E433-T435 HydrophobicContact CG-CG2 4.15Å; E433-T435 PolarHBondContact O-N 2.95Å; E433-T435 VanDerWaalsContact O-N 3.08Å
436H71.1Confident81.1Confident29 Ų2968.5 Ų68.513%0.13436%0.359CS..  trans-130102.1-176.9171.7-101.1000112Q438 V442 Y467 I478H436-Q438 PolarHBondContact O-N 2.9Å; H436-V442 HydrophobicContact CB-CG2 4.1Å; H436-Y467 HydrophobicContact CB-CD1 4.49Å; H436-Y467 HydrophobicContact CB-CE1 3.77Å; H436-Y467 AromaticContact CD2-CE1 3.9Å; H436-Y467 AromaticContact CG-CE1 3.52Å; H436-Y467 AromaticContact ND1-CE1 3.85Å; H436-I478 HydrophobicContact CB-CD1 4.48Å; H436-I478 HydrophobicContact CB-CG2 4.5Å
437R64.7Low81.5Confident223 Ų22367.2 Ų67.284%0.84234%0.343SS*.SBendtrans59.2-28.5174.4-62.8-178-177.4-170.60.9117.4
438Q66.2Low81.7Confident158 Ų15860.6 Ų60.674%0.73831%0.314SS*.SBendtrans-119.8149.3170.3-60.1175.63.100106.7H436 R440H436-Q438 PolarHBondContact O-N 2.9Å; Q438-R440 PolarHBondContact O-N 3.38Å
439A64Low81.7Confident110 Ų11061.1 Ų61.191%0.90931%0.313SS*.SBendtrans-77.740.2-172.700000114
440R76.8Confident81.2Confident149 Ų14955.2 Ų55.256%0.56229%0.287SS*.  trans-98.1134.5169.2-178.2176.3171.1-134.4-13.9108Q438 D463Q438-R440 PolarHBondContact O-N 3.38Å; R440-D463 IonicContact CZ-OD1 3.1Å; R440-D463 IonicContact CZ-OD2 3.99Å; R440-D463 VanDerWaalsContact CZ-OD2 3.32Å; R440-D463 IonicContact NH1-OD1 2.68Å; R440-D463 PolarHBondContact NH1-OD1 2.74Å; R440-D463 IonicContact NH1-OD2 2.92Å; R440-D463 PolarHBondContact NH1-OD2 3.23Å; R440-D463 IonicContact NH2-OD1 2.94Å; R440-D463 PolarHBondContact NH2-OD1 3.35Å; R440-D463 IonicContact NH2-OD2 2.7Å; R440-D463 PolarHBondContact NH2-OD2 2.94Å
441T79.7Confident80.2Confident57 Ų5755.4 Ų55.435%0.3529%0.289SS..BIsolated β-bridgetrans-68.3139.417245.20000110.6E433 A443E433-T441 HydrophobicContact CG-CG2 3.91Å; E433-T441 WeakPolarHBondContact OE1-CG2 3.47Å; T441-A443 PolarHBondContact O-N 2.84Å
442V83.5Confident79.1Confident6 Ų660.8 Ų60.84%0.03631%0.305CS..  trans-88.298.5177.6175.80000108.2G415 L434 H436 A444 S461 Y467 I478G415-V442 WeakPolarHBondContact CA-O 3.33Å; L434-V442 HydrophobicContact CB-CB 4.2Å; L434-V442 WeakPolarHBondContact O-CB 3.43Å; L434-V442 WeakPolarHBondContact O-CG2 3.41Å; L434-V442 PolarHBondContact O-N 3.31Å; H436-V442 HydrophobicContact CB-CG2 4.1Å; V442-A444 PolarHBondContact O-N 2.68Å; V442-S461 WeakPolarHBondContact CG1-OG 3.24Å; V442-Y467 HydrophobicContact CB-CE2 4.39Å; V442-Y467 HydrophobicContact CG1-CD2 3.66Å; V442-Y467 HydrophobicContact CG1-CE2 3.33Å; V442-Y467 HydrophobicContact CG2-CE2 4.11Å; V442-I478 HydrophobicContact CB-CD1 4.37Å; V442-I478 HydrophobicContact CG2-CD1 3.99Å
443A87.5Confident78.1Confident17 Ų1764.6 Ų64.614%0.1433%0.326CS..  trans-59.6125.8171.300000109.5S413 T441 S461 E462S413-A443 WeakPolarHBondContact O-CB 3.4Å; T441-A443 PolarHBondContact O-N 2.84Å; A443-S461 VanDerWaalsContact O-CA 3.24Å; A443-S461 WeakPolarHBondContact O-CA 3.42Å; A443-S461 WeakPolarHBondContact O-CB 3.23Å; A443-S461 PolarHBondContact O-OG 2.63Å; A443-E462 HydrophobicContact CB-CB 4.35Å; A443-E462 HydrophobicContact CB-CG 4.15Å; A443-E462 WeakPolarHBondContact CB-OE2 3.37Å; A443-E462 PolarHBondContact O-N 2.88Å
444A87.7Confident77.5Confident0 Ų060.3 Ų60.30%031%0.308CS..EExtended strand (participates in β ladder)trans-127.1122-160.500000112.1H395 I411 L434 V442 V459 G460H395-A444 PolarHBondContact CD2-O 3.17Å; I411-A444 HydrophobicContact CG2-CB 3.37Å; L434-A444 HydrophobicContact CD1-CB 4.32Å; V442-A444 PolarHBondContact O-N 2.68Å; A444-V459 HydrophobicContact CB-CG1 3.45Å; A444-V459 VanDerWaalsContact CB-CG1 3.45Å; A444-G460 CarbonylContact C-O 3.51Å; A444-G460 WeakPolarHBondContact CA-O 3.32Å
445T89.2Confident77.4Confident24 Ų2463.6 Ų63.615%0.14733%0.325CS..EExtended strand (participates in β ladder)trans-99.3-27.9-16854.60000113.9H395 G460 E462 I489H395-T445 VanDerWaalsContact CB-O 3.23Å; H395-T445 WeakPolarHBondContact CB-O 3.36Å; T445-G460 PolarHBondContact N-O 3.4Å; T445-G460 PolarHBondContact OG1-O 3.27Å; T445-E462 HydrophobicContact CG2-CB 4.46Å; T445-E462 HydrophobicContact CG2-CG 3.4Å; T445-I489 VanDerWaalsContact CB-O 3.31Å; T445-I489 WeakPolarHBondContact CB-O 3.47Å; T445-I489 PolarHBondContact OG1-O 2.79Å
446C89.6Confident77.6Confident11 Ų1163.9 Ų63.97%0.07432%0.324CS..EExtended strand (participates in β ladder)trans-158.8163.7-17253.40000111.6V459 G460 S491C446-V459 WeakPolarHBondContact O-CA 3.31Å; C446-G460 PolarHBondContact O-N 3.03Å; C446-G460 VanDerWaalsContact SG-CA 3.6Å; C446-S491 VanDerWaalsContact SG-CA 3.55Å
447M90.5Very high78.4Confident12 Ų1262.5 Ų62.56%0.05932%0.318CS..EExtended strand (participates in β ladder)trans-145.5147.7-167.3-162.9-179-177.200110.9A396 M398 L409 I411 L417 F449 F457 L458A396-M447 HydrophobicContact CB-CB 3.62Å; M398-M447 HydrophobicContact CE-CB 4.07Å; M398-M447 HydrophobicContact CE-CE 4.08Å; M398-M447 HydrophobicContact CE-CG 3.52Å; M398-M447 HydrophobicContact CE-SD 3.72Å; M398-M447 HydrophobicContact CG-SD 4.31Å; M398-M447 HydrophobicContact SD-CB 3.9Å; M398-M447 HydrophobicContact SD-CG 4.03Å; M398-M447 VanDerWaalsContact SD-O 3.41Å; M398-M447 HydrophobicContact SD-SD 4.34Å; L409-M447 HydrophobicContact CB-CE 3.83Å; L409-M447 HydrophobicContact CB-SD 4.39Å; L409-M447 HydrophobicContact CD1-CE 3.72Å; L409-M447 HydrophobicContact CG-CE 4.42Å; I411-M447 HydrophobicContact CD1-CB 3.94Å; I411-M447 HydrophobicContact CD1-CE 4.11Å; I411-M447 HydrophobicContact CD1-CG 3.57Å; I411-M447 HydrophobicContact CD1-SD 3.61Å; I411-M447 HydrophobicContact CG1-CE 4.38Å; I411-M447 HydrophobicContact CG1-CG 4.33Å; I411-M447 HydrophobicContact CG1-SD 3.72Å; L417-M447 HydrophobicContact CD1-CE 3.46Å; L417-M447 VanDerWaalsContact CD1-CE 3.46Å; M447-F449 HydrophobicContact CE-CE1 4.15Å; M447-F449 HydrophobicContact CE-CZ 4.27Å; M447-F457 HydrophobicContact CE-CB 4.14Å; M447-F457 HydrophobicContact CE-CG 4.42Å; M447-L458 WeakPolarHBondContact CA-O 3.45Å
448S89.1Confident79.6Confident15 Ų1552 Ų5211%0.10528%0.278CS..EExtended strand (participates in β ladder)trans-152162.4167.7-155.60000111.2F457 L458 S494S448-F457 CarbonylContact O-C 3.59Å; S448-F457 WeakPolarHBondContact O-CA 3.29Å; S448-L458 PolarHBondContact N-O 2.79Å; S448-L458 PolarHBondContact O-N 3.17Å; S448-S494 PolarHBondContact OG-N 2.91Å; S448-S494 PolarHBondContact OG-OG 3.33Å
449F84.6Confident80.8Confident34 Ų3444.4 Ų44.415%0.14924%0.243CC..EExtended strand (participates in β ladder)trans-99.2138.9168.4-67-56.4000110M398 A400 L409 M447 D451 F457 S494M398-F449 HydrophobicContact CB-CE2 4.03Å; M398-F449 HydrophobicContact CB-CZ 4.4Å; M398-F449 HydrophobicContact CE-CD1 4.31Å; M398-F449 HydrophobicContact CE-CD2 3.65Å; M398-F449 HydrophobicContact CE-CE1 4.07Å; M398-F449 HydrophobicContact CE-CE2 3.39Å; M398-F449 HydrophobicContact CE-CG 4.07Å; M398-F449 HydrophobicContact CE-CZ 3.57Å; A400-F449 HydrophobicContact CB-CE1 4.08Å; A400-F449 HydrophobicContact CB-CE2 3.58Å; A400-F449 HydrophobicContact CB-CZ 3.27Å; L409-F449 HydrophobicContact CD1-CE1 3.6Å; L409-F449 HydrophobicContact CD1-CZ 3.57Å; L409-F449 HydrophobicContact CG-CZ 4.12Å; M447-F449 HydrophobicContact CE-CE1 4.15Å; M447-F449 HydrophobicContact CE-CZ 4.27Å; F449-D451 PolarHBondContact O-N 3.36Å; F449-F457 HydrophobicContact CD1-CB 3.94Å; F449-F457 HydrophobicContact CE1-CB 3.96Å; F449-S494 WeakPolarHBondContact O-CB 3.26Å; F449-S494 PolarHBondContact O-OG 3.18Å
450V74Confident82.1Confident9 Ų939.2 Ų39.26%0.05520%0.2CC..SBendtrans-67.8-25.2-177176.80000112.6N456 L458 P505 V521V450-N456 HydrophobicContact CB-CB 3.97Å; V450-N456 HydrophobicContact CG2-CB 4Å; V450-N456 PolarHBondContact N-O 2.7Å; V450-L458 HydrophobicContact CG2-CD1 4.15Å; V450-L458 HydrophobicContact CG2-CD2 3.7Å; V450-L458 HydrophobicContact CG2-CG 3.62Å; V450-P505 HydrophobicContact CG1-CB 3.44Å; V450-P505 VanDerWaalsContact CG1-CB 3.44Å; V450-P505 HydrophobicContact CG1-CG 4.04Å; V450-V521 HydrophobicContact CG1-CB 4.49Å; V450-V521 HydrophobicContact CG1-CG1 4.45Å; V450-V521 HydrophobicContact CG1-CG2 3.96Å; V450-V521 HydrophobicContact CG2-CG2 4.33Å
451D65.5Low82.8Confident58 Ų5832.1 Ų32.131%0.3117%0.173SC..SBendtrans-165.5165.5-160.7-174.44.2000108F449 N453F449-D451 PolarHBondContact O-N 3.36Å; D451-N453 HydrophobicContact CB-CB 4.21Å; D451-N453 PolarHBondContact O-N 3.09Å; D451-N453 VanDerWaalsContact O-N 3.17Å; D451-N453 WeakPolarHBondContact OD2-CB 3.33Å; D451-N453 PolarHBondContact OD2-ND2 3.27Å
452E61.7Low83.3Confident168 Ų16833.5 Ų33.579%0.78518%0.176SC*.SBendtrans-61.7-19.5168.3-61.5-164.9163.900111.4V454E452-V454 VanDerWaalsContact C-N 3.25Å; E452-V454 WeakPolarHBondContact O-CG2 3.38Å; E452-V454 PolarHBondContact O-N 3.16Å
453N63.9Low83.5Confident99 Ų9936.3 Ų36.353%0.52919%0.191SC..SBendtrans-68.977.7167.9-70.2-70.7000113D451 N455 N456D451-N453 HydrophobicContact CB-CB 4.21Å; D451-N453 PolarHBondContact O-N 3.09Å; D451-N453 VanDerWaalsContact O-N 3.17Å; D451-N453 WeakPolarHBondContact OD2-CB 3.33Å; D451-N453 PolarHBondContact OD2-ND2 3.27Å; N453-N455 PolarHBondContact O-N 2.7Å; N453-N456 PolarHBondContact O-N 3.47Å; N453-N456 VanDerWaalsContact O-N 3.17Å
454V73.3Confident83.4Confident28 Ų2835.7 Ų35.717%0.1719%0.185CC..THydrogen-bonded Turntrans-16.2-25.7164.4-155.50000119.4A400 G401 E452A400-V454 HydrophobicContact CB-CG1 3.59Å; A400-V454 WeakPolarHBondContact O-CG1 3.32Å; G401-V454 VanDerWaalsContact N-CG1 3.33Å; E452-V454 VanDerWaalsContact C-N 3.25Å; E452-V454 WeakPolarHBondContact O-CG2 3.38Å; E452-V454 PolarHBondContact O-N 3.16Å
455N80.2Confident83.5Confident69 Ų6939 Ų3937%0.36920%0.198SC..THydrogen-bonded Turntrans-75.5-29.4-178.2-66-45.4000113N453 S470 R471 H472N453-N455 PolarHBondContact O-N 2.7Å; N455-S470 CarbonylContact O-C 3.15Å; N455-S470 WeakPolarHBondContact O-CA 3.37Å; N455-R471 PolarHBondContact O-N 3.2Å; N455-H472 PolarHBondContact OD1-CD2 3.17Å
456N86.1Confident83.6Confident65 Ų6537.9 Ų37.935%0.34819%0.192SC..EExtended strand (participates in β ladder)trans-103.1114.6-172.1-65.6-10.8000111.1V450 N453V450-N456 HydrophobicContact CB-CB 3.97Å; V450-N456 HydrophobicContact CG2-CB 4Å; V450-N456 PolarHBondContact N-O 2.7Å; N453-N456 PolarHBondContact O-N 3.47Å; N453-N456 VanDerWaalsContact O-N 3.17Å
457F88.8Confident83.6Confident1 Ų137.7 Ų37.70%0.00419%0.189CC..EExtended strand (participates in β ladder)trans-119.1152.3-179.467.3-90.5000111.7L417 M432 L434 M447 S448 F449 V459 G469 R471L417-F457 HydrophobicContact CD1-CD1 4.48Å; L417-F457 HydrophobicContact CD1-CD2 3.99Å; L417-F457 HydrophobicContact CD1-CE1 4.36Å; L417-F457 HydrophobicContact CD1-CE2 3.89Å; L417-F457 HydrophobicContact CD1-CG 4.31Å; L417-F457 HydrophobicContact CD1-CZ 4.1Å; M432-F457 HydrophobicContact CE-CE1 3.82Å; M432-F457 HydrophobicContact CE-CZ 3.51Å; L434-F457 HydrophobicContact CD2-CE2 4.21Å; L434-F457 HydrophobicContact CD2-CZ 4.23Å; M447-F457 HydrophobicContact CE-CB 4.14Å; M447-F457 HydrophobicContact CE-CG 4.42Å; S448-F457 CarbonylContact O-C 3.59Å; S448-F457 WeakPolarHBondContact O-CA 3.29Å; F449-F457 HydrophobicContact CD1-CB 3.94Å; F449-F457 HydrophobicContact CE1-CB 3.96Å; F457-V459 HydrophobicContact CD2-CG2 3.49Å; F457-V459 VanDerWaalsContact CD2-CG2 3.49Å; F457-V459 HydrophobicContact CE2-CG2 3.48Å; F457-V459 VanDerWaalsContact CE2-CG2 3.48Å; F457-G469 WeakPolarHBondContact CD1-O 3.39Å; F457-G469 PolarHBondContact N-O 3.33Å; F457-G469 PolarHBondContact O-N 2.66Å; F457-R471 HydrophobicContact CD1-CB 4.32Å; F457-R471 HydrophobicContact CE1-CB 4.37Å
458L90.5Very high83.5Confident1 Ų137.4 Ų37.41%0.00519%0.189CC..EExtended strand (participates in β ladder)trans-110.6144.5172.4-59.7176000109.2M447 S448 V450 Y467 A468 I492 F507 V521M447-L458 WeakPolarHBondContact CA-O 3.45Å; S448-L458 PolarHBondContact N-O 2.79Å; S448-L458 PolarHBondContact O-N 3.17Å; V450-L458 HydrophobicContact CG2-CD1 4.15Å; V450-L458 HydrophobicContact CG2-CD2 3.7Å; V450-L458 HydrophobicContact CG2-CG 3.62Å; L458-Y467 CarbonylContact C-O 3.53Å; L458-Y467 WeakPolarHBondContact CA-O 3.29Å; L458-A468 HydrophobicContact CD2-CB 3.82Å; L458-I492 HydrophobicContact CB-CD1 4.35Å; L458-I492 HydrophobicContact CB-CG2 4.03Å; L458-I492 HydrophobicContact CD1-CG2 3.85Å; L458-F507 HydrophobicContact CD1-CB 3.51Å; L458-F507 HydrophobicContact CD1-CD1 3.77Å; L458-F507 HydrophobicContact CD1-CD2 3.81Å; L458-F507 HydrophobicContact CD1-CE1 4.37Å; L458-F507 HydrophobicContact CD1-CE2 4.4Å; L458-F507 HydrophobicContact CD1-CG 3.44Å; L458-F507 VanDerWaalsContact CD1-CG 3.44Å; L458-F507 HydrophobicContact CD2-CD1 4.48Å; L458-F507 HydrophobicContact CD2-CE1 4.33Å; L458-F507 HydrophobicContact CD2-CZ 4.46Å; L458-V521 HydrophobicContact CD2-CG2 4.34Å
459V91.4Very high83.4Confident0 Ų036.9 Ų36.90%019%0.185CC..EExtended strand (participates in β ladder)trans-132.8129.2177.3-171.80000109.7I411 L434 A444 C446 F457 A466 Y467I411-V459 HydrophobicContact CD1-CB 4.38Å; I411-V459 HydrophobicContact CD1-CG1 3.9Å; I411-V459 HydrophobicContact CD1-CG2 3.68Å; L434-V459 HydrophobicContact CD1-CG1 4.23Å; L434-V459 HydrophobicContact CD1-CG2 4.26Å; A444-V459 HydrophobicContact CB-CG1 3.45Å; A444-V459 VanDerWaalsContact CB-CG1 3.45Å; C446-V459 WeakPolarHBondContact O-CA 3.31Å; F457-V459 HydrophobicContact CD2-CG2 3.49Å; F457-V459 VanDerWaalsContact CD2-CG2 3.49Å; F457-V459 HydrophobicContact CE2-CG2 3.48Å; F457-V459 VanDerWaalsContact CE2-CG2 3.48Å; V459-A466 CarbonylContact O-C 3.59Å; V459-A466 WeakPolarHBondContact O-CA 3.34Å; V459-Y467 PolarHBondContact N-O 2.93Å; V459-Y467 PolarHBondContact O-N 3.33Å
460G91Very high83.4Confident0 Ų036.6 Ų36.60%019%0.188CC..EExtended strand (participates in β ladder)trans-89.5140.8166.400000110.5A444 T445 C446 I492A444-G460 CarbonylContact C-O 3.51Å; A444-G460 WeakPolarHBondContact CA-O 3.32Å; T445-G460 PolarHBondContact N-O 3.4Å; T445-G460 PolarHBondContact OG1-O 3.27Å; C446-G460 PolarHBondContact O-N 3.03Å; C446-G460 VanDerWaalsContact SG-CA 3.6Å; G460-I492 VanDerWaalsContact N-CD1 3.34Å
461S91.4Very high83.6Confident0 Ų036.8 Ų36.80%019%0.187CC..EExtended strand (participates in β ladder)trans-116.1153.9179.8-174.50000112.9V442 A443 D463 G464 R465 I489V442-S461 WeakPolarHBondContact CG1-OG 3.24Å; A443-S461 VanDerWaalsContact O-CA 3.24Å; A443-S461 WeakPolarHBondContact O-CA 3.42Å; A443-S461 WeakPolarHBondContact O-CB 3.23Å; A443-S461 PolarHBondContact O-OG 2.63Å; S461-D463 PolarHBondContact O-N 3.13Å; S461-D463 PolarHBondContact OG-N 2.93Å; S461-G464 PolarHBondContact O-N 2.92Å; S461-R465 VanDerWaalsContact CB-O 3.24Å; S461-R465 WeakPolarHBondContact CB-O 3.24Å; S461-R465 PolarHBondContact N-O 3.18Å; S461-I489 PolarHBondContact O-N 2.68Å; S461-I489 VanDerWaalsContact O-N 3.16Å
462E89.7Confident84.2Confident87 Ų8737.9 Ų37.941%0.40719%0.19SC..THydrogen-bonded Turntrans-60.2-28.4168.7-60.2-176.5167.200112.2A443 T445 G464 P488A443-E462 HydrophobicContact CB-CB 4.35Å; A443-E462 HydrophobicContact CB-CG 4.15Å; A443-E462 WeakPolarHBondContact CB-OE2 3.37Å; A443-E462 PolarHBondContact O-N 2.88Å; T445-E462 HydrophobicContact CG2-CB 4.46Å; T445-E462 HydrophobicContact CG2-CG 3.4Å; E462-G464 PolarHBondContact O-N 2.69Å; E462-P488 WeakPolarHBondContact O-CA 3.32Å; E462-P488 WeakPolarHBondContact O-CG 3.44Å
463D87.4Confident84.6Confident65 Ų6532.4 Ų32.435%0.34818%0.179SC..THydrogen-bonded Turntrans-71.110.4176.7-90.111.1000114.3R440 S461 R465R440-D463 IonicContact CZ-OD1 3.1Å; R440-D463 IonicContact CZ-OD2 3.99Å; R440-D463 VanDerWaalsContact CZ-OD2 3.32Å; R440-D463 IonicContact NH1-OD1 2.68Å; R440-D463 PolarHBondContact NH1-OD1 2.74Å; R440-D463 IonicContact NH1-OD2 2.92Å; R440-D463 PolarHBondContact NH1-OD2 3.23Å; R440-D463 IonicContact NH2-OD1 2.94Å; R440-D463 PolarHBondContact NH2-OD1 3.35Å; R440-D463 IonicContact NH2-OD2 2.7Å; R440-D463 PolarHBondContact NH2-OD2 2.94Å; S461-D463 PolarHBondContact O-N 3.13Å; S461-D463 PolarHBondContact OG-N 2.93Å; D463-R465 VanDerWaalsContact C-N 3.27Å; D463-R465 PolarHBondContact O-N 3.47Å
464G86.4Confident84.6Confident3 Ų335.6 Ų35.63%0.03120%0.196CC..SBendtrans69.122.2-179.600000114.7S461 E462 H485 A487S461-G464 PolarHBondContact O-N 2.92Å; E462-G464 PolarHBondContact O-N 2.69Å; G464-H485 WeakPolarHBondContact O-CB 3.28Å; G464-H485 PolarHBondContact O-N 2.8Å; G464-A487 WeakPolarHBondContact CA-O 2.98Å
465R90.2Very high84.4Confident69 Ų6941.1 Ų41.126%0.2622%0.22SC..EExtended strand (participates in β ladder)trans-121.4130.8-175.4-67.6164.1177.8-100.4-19.6109.6S461 D463 Y467 E483 I489S461-R465 VanDerWaalsContact CB-O 3.24Å; S461-R465 WeakPolarHBondContact CB-O 3.24Å; S461-R465 PolarHBondContact N-O 3.18Å; D463-R465 VanDerWaalsContact C-N 3.27Å; D463-R465 PolarHBondContact O-N 3.47Å; R465-Y467 HydrophobicContact CB-CD2 4.37Å; R465-Y467 HydrophobicContact CB-CE1 4.48Å; R465-Y467 HydrophobicContact CB-CE2 3.62Å; R465-Y467 VanDerWaalsContact CD-OH 3.29Å; R465-Y467 WeakPolarHBondContact CD-OH 3.39Å; R465-E483 HydrophobicContact CG-CG 4.45Å; R465-E483 IonicContact CZ-OE1 3.44Å; R465-E483 IonicContact CZ-OE2 3.53Å; R465-E483 IonicContact NH1-OE1 3.7Å; R465-E483 PolarHBondContact NH1-OE1 2.8Å; R465-E483 IonicContact NH1-OE2 3.46Å; R465-E483 PolarHBondContact NH1-OE2 3.01Å; R465-E483 IonicContact NH2-OE1 2.69Å; R465-E483 PolarHBondContact NH2-OE1 2.98Å; R465-E483 IonicContact NH2-OE2 3.68Å; R465-E483 PolarHBondContact NH2-OE2 2.93Å; R465-I489 VanDerWaalsContact C-CD1 3.43Å
466A90.7Very high84.1Confident2 Ų240 Ų402%0.01722%0.221CC..EExtended strand (participates in β ladder)trans-90.4149164.900000109V459 F482 I489 I492 F507 T509V459-A466 CarbonylContact O-C 3.59Å; V459-A466 WeakPolarHBondContact O-CA 3.34Å; A466-F482 HydrophobicContact CB-CB 4.16Å; A466-F482 PolarHBondContact N-O 2.85Å; A466-F482 VanDerWaalsContact N-O 3.16Å; A466-F482 PolarHBondContact O-N 3.33Å; A466-I489 HydrophobicContact CB-CD1 3.74Å; A466-I492 HydrophobicContact CB-CD1 3.97Å; A466-F507 HydrophobicContact CB-CE2 4.12Å; A466-T509 HydrophobicContact CB-CG2 4.1Å
467Y89.8Confident83.7Confident7 Ų737.5 Ų37.53%0.02721%0.21CC..EExtended strand (participates in β ladder)trans-131.5133.4-178.1-66.1-78.7000109.9H436 V442 L458 V459 R465 I478 D480 A481H436-Y467 HydrophobicContact CB-CD1 4.49Å; H436-Y467 HydrophobicContact CB-CE1 3.77Å; H436-Y467 AromaticContact CD2-CE1 3.9Å; H436-Y467 AromaticContact CG-CE1 3.52Å; H436-Y467 AromaticContact ND1-CE1 3.85Å; V442-Y467 HydrophobicContact CB-CE2 4.39Å; V442-Y467 HydrophobicContact CG1-CD2 3.66Å; V442-Y467 HydrophobicContact CG1-CE2 3.33Å; V442-Y467 HydrophobicContact CG2-CE2 4.11Å; L458-Y467 CarbonylContact C-O 3.53Å; L458-Y467 WeakPolarHBondContact CA-O 3.29Å; V459-Y467 PolarHBondContact N-O 2.93Å; V459-Y467 PolarHBondContact O-N 3.33Å; R465-Y467 HydrophobicContact CB-CD2 4.37Å; R465-Y467 HydrophobicContact CB-CE1 4.48Å; R465-Y467 HydrophobicContact CB-CE2 3.62Å; R465-Y467 VanDerWaalsContact CD-OH 3.29Å; R465-Y467 WeakPolarHBondContact CD-OH 3.39Å; Y467-I478 HydrophobicContact CD1-CD1 4.01Å; Y467-I478 HydrophobicContact CD1-CG2 3.54Å; Y467-I478 HydrophobicContact CD2-CD1 4.36Å; Y467-I478 HydrophobicContact CE1-CG2 4.36Å; Y467-I478 HydrophobicContact CG-CD1 3.86Å; Y467-I478 HydrophobicContact CG-CG1 4.44Å; Y467-I478 HydrophobicContact CG-CG2 4.14Å; Y467-D480 WeakPolarHBondContact CA-O 3.37Å; Y467-A481 HydrophobicContact CD1-CB 3.64Å; Y467-A481 HydrophobicContact CE1-CB 3.5Å; Y467-A481 VanDerWaalsContact CE1-CB 3.5Å
468A88.7Confident83.4Confident6 Ų638.8 Ų38.85%0.0522%0.217CC..EExtended strand (participates in β ladder)trans-97.1140.1165.700000109.4L458 S479 D480 F482L458-A468 HydrophobicContact CD2-CB 3.82Å; A468-S479 PolarHBondContact O-N 2.62Å; A468-S479 PolarHBondContact O-OG 2.78Å; A468-D480 HydrophobicContact CB-CB 4.41Å; A468-D480 PolarHBondContact N-O 2.78Å; A468-D480 PolarHBondContact O-N 2.87Å; A468-F482 HydrophobicContact CB-CE2 3.73Å; A468-F482 HydrophobicContact CB-CZ 4.32Å
469G86.2Confident83Confident3 Ų340.8 Ų40.83%0.03123%0.231CC..EExtended strand (participates in β ladder)trans-143.3157.1-179.700000113F457 G477F457-G469 WeakPolarHBondContact CD1-O 3.39Å; F457-G469 PolarHBondContact N-O 3.33Å; F457-G469 PolarHBondContact O-N 2.66Å; G469-G477 CarbonylContact C-O 3.54Å; G469-G477 WeakPolarHBondContact CA-O 3.06Å
470S85.6Confident82.7Confident28 Ų2843.9 Ų43.920%0.19625%0.247CC..EExtended strand (participates in β ladder)trans-107.9133.4173.1-68.50000109.5N455 A476 G477N455-S470 CarbonylContact O-C 3.15Å; N455-S470 WeakPolarHBondContact O-CA 3.37Å; S470-A476 VanDerWaalsContact O-CA 3.26Å; S470-A476 WeakPolarHBondContact O-CA 3.49Å; S470-G477 PolarHBondContact N-O 3.29Å; S470-G477 PolarHBondContact O-N 2.61Å
471R77.7Confident82.5Confident13 Ų1345 Ų455%0.04926%0.256CS..SBendtrans-75.3-29.4178.9-165.7179.771.6-179.13.9112.4A400 T419 Q430 N455 F457A400-R471 PolarHBondContact O-NH1 2.61Å; A400-R471 VanDerWaalsContact O-NH1 3.11Å; T419-R471 HydrophobicContact CG2-CG 4.33Å; Q430-R471 PolarHBondContact NE2-O 3.16Å; N455-R471 PolarHBondContact O-N 3.2Å; F457-R471 HydrophobicContact CD1-CB 4.32Å; F457-R471 HydrophobicContact CE1-CB 4.37Å
472H76.9Confident82.3Confident81 Ų8145.1 Ų45.138%0.37526%0.257SS..SBendtrans-137.3146.6-171.2-60.2-25.9000111.3N455N455-H472 PolarHBondContact OD1-CD2 3.17Å
473G71.1Confident82.2Confident53 Ų5346.5 Ų46.555%0.54626%0.264SS..SBendtrans108.7-178.1177.500000114.2Q475 A476G473-Q475 PolarHBondContact O-N 3.31Å; G473-Q475 VanDerWaalsContact O-N 3.08Å; G473-A476 VanDerWaalsContact O-CB 3.3Å; G473-A476 WeakPolarHBondContact O-CB 3.27Å; G473-A476 PolarHBondContact O-N 3.03Å
474N64Low81.9Confident167 Ų16745 Ų4589%0.89326%0.264SS*.THydrogen-bonded Turntrans-72.40.2-174.5-65.111.2000114.3
475Q68.9Low82Confident143 Ų14345.7 Ų45.767%0.66827%0.266SS*.THydrogen-bonded Turntrans-124.532.4171.9-60.4-66.4-74.400109.8G473 G477G473-Q475 PolarHBondContact O-N 3.31Å; G473-Q475 VanDerWaalsContact O-N 3.08Å; Q475-G477 PolarHBondContact O-N 3.35Å
476A72.6Confident81.8Confident46 Ų4651.2 Ų51.238%0.3830%0.295SS..BIsolated β-bridgetrans-63.5124174.400000110.1M432 S470 G473M432-A476 HydrophobicContact SD-CB 4.29Å; S470-A476 VanDerWaalsContact O-CA 3.26Å; S470-A476 WeakPolarHBondContact O-CA 3.49Å; G473-A476 VanDerWaalsContact O-CB 3.3Å; G473-A476 WeakPolarHBondContact O-CB 3.27Å; G473-A476 PolarHBondContact O-N 3.03Å
477G79.5Confident81.8Confident12 Ų1252.2 Ų52.212%0.12430%0.303CS..EExtended strand (participates in β ladder)trans129-162.9-166.200000111.4M432 G469 S470 Q475M432-G477 PolarHBondContact SD-N 3.05Å; M432-G477 VanDerWaalsContact SD-N 3.37Å; G469-G477 CarbonylContact C-O 3.54Å; G469-G477 WeakPolarHBondContact CA-O 3.06Å; S470-G477 PolarHBondContact N-O 3.29Å; S470-G477 PolarHBondContact O-N 2.61Å; Q475-G477 PolarHBondContact O-N 3.35Å
478I82.1Confident81.9Confident28 Ų2854.1 Ų54.114%0.14432%0.317CS..EExtended strand (participates in β ladder)trans-80.4125171.3-69.2170.8000108.8L434 H436 V442 Y467L434-I478 HydrophobicContact CB-CD1 3.97Å; L434-I478 HydrophobicContact CD2-CD1 4.45Å; L434-I478 HydrophobicContact CD2-CG1 4.25Å; H436-I478 HydrophobicContact CB-CD1 4.48Å; H436-I478 HydrophobicContact CB-CG2 4.5Å; V442-I478 HydrophobicContact CB-CD1 4.37Å; V442-I478 HydrophobicContact CG2-CD1 3.99Å; Y467-I478 HydrophobicContact CD1-CD1 4.01Å; Y467-I478 HydrophobicContact CD1-CG2 3.54Å; Y467-I478 HydrophobicContact CD2-CD1 4.36Å; Y467-I478 HydrophobicContact CE1-CG2 4.36Å; Y467-I478 HydrophobicContact CG-CD1 3.86Å; Y467-I478 HydrophobicContact CG-CG1 4.44Å; Y467-I478 HydrophobicContact CG-CG2 4.14Å
479S82Confident82.2Confident44 Ų4454 Ų5431%0.30832%0.315SS..EExtended strand (participates in β ladder)trans-94.1-45.417259.30000111.7A468A468-S479 PolarHBondContact O-N 2.62Å; A468-S479 PolarHBondContact O-OG 2.78Å
480D84.6Confident82.4Confident64 Ų6455 Ų5534%0.34232%0.321SS..EExtended strand (participates in β ladder)trans-131.2143.7-166.9-60.3-82.3000111.5Y467 A468 F482 T524Y467-D480 WeakPolarHBondContact CA-O 3.37Å; A468-D480 HydrophobicContact CB-CB 4.41Å; A468-D480 PolarHBondContact N-O 2.78Å; A468-D480 PolarHBondContact O-N 2.87Å; D480-F482 HydrophobicContact CB-CE2 4.19Å; D480-T524 HydrophobicContact CB-CG2 3.94Å
481A87Confident82.8Confident23 Ų2354.1 Ų54.119%0.1932%0.315CS..EExtended strand (participates in β ladder)trans-120.6130.7178.100000109.9Y467Y467-A481 HydrophobicContact CD1-CB 3.64Å; Y467-A481 HydrophobicContact CE1-CB 3.5Å; Y467-A481 VanDerWaalsContact CE1-CB 3.5Å
482F87.8Confident83.5Confident3 Ų354 Ų541%0.01332%0.315CS..EExtended strand (participates in β ladder)trans-107.2104.8179.6-57.7-105.4000107.2A466 A468 D480 F507 W519 T524A466-F482 HydrophobicContact CB-CB 4.16Å; A466-F482 PolarHBondContact N-O 2.85Å; A466-F482 VanDerWaalsContact N-O 3.16Å; A466-F482 PolarHBondContact O-N 3.33Å; A468-F482 HydrophobicContact CB-CE2 3.73Å; A468-F482 HydrophobicContact CB-CZ 4.32Å; D480-F482 HydrophobicContact CB-CE2 4.19Å; F482-F507 HydrophobicContact CD1-CE1 4.26Å; F482-F507 AromaticContact CD1-CZ 3.76Å; F482-F507 HydrophobicContact CD1-CZ 3.76Å; F482-F507 HydrophobicContact CD2-CZ 4.06Å; F482-F507 AromaticContact CE1-CE1 3.81Å; F482-F507 HydrophobicContact CE1-CE1 3.81Å; F482-F507 AromaticContact CE1-CZ 3.74Å; F482-F507 HydrophobicContact CE1-CZ 3.74Å; F482-F507 HydrophobicContact CE2-CE1 4.48Å; F482-F507 HydrophobicContact CE2-CZ 4.09Å; F482-F507 AromaticContact CG-CZ 3.93Å; F482-F507 HydrophobicContact CG-CZ 3.93Å; F482-F507 AromaticContact CZ-CE1 3.95Å; F482-F507 HydrophobicContact CZ-CE1 3.95Å; F482-F507 AromaticContact CZ-CZ 3.94Å; F482-F507 HydrophobicContact CZ-CZ 3.94Å; F482-W519 HydrophobicContact CB-CD2 4.4Å; F482-W519 HydrophobicContact CB-CE3 3.99Å; F482-W519 HydrophobicContact CB-CH2 4.29Å; F482-W519 HydrophobicContact CB-CZ3 3.93Å; F482-W519 HydrophobicContact CD1-CB 4.49Å; F482-W519 HydrophobicContact CD1-CD2 4.31Å; F482-W519 AromaticContact CD1-CE3 3.77Å; F482-W519 HydrophobicContact CD1-CE3 3.77Å; F482-W519 HydrophobicContact CD1-CZ3 4.37Å; F482-W519 HydrophobicContact CG-CE3 4.35Å; F482-T524 HydrophobicContact CE1-CG2 4.15Å; F482-T524 HydrophobicContact CZ-CG2 4.1Å
483E86Confident84.2Confident116 Ų11650.7 Ų50.754%0.54230%0.3SS..EExtended strand (participates in β ladder)trans-96.2129-179.1-53.7-170.2-165.100109.4R465R465-E483 HydrophobicContact CG-CG 4.45Å; R465-E483 IonicContact CZ-OE1 3.44Å; R465-E483 IonicContact CZ-OE2 3.53Å; R465-E483 IonicContact NH1-OE1 3.7Å; R465-E483 PolarHBondContact NH1-OE1 2.8Å; R465-E483 IonicContact NH1-OE2 3.46Å; R465-E483 PolarHBondContact NH1-OE2 3.01Å; R465-E483 IonicContact NH2-OE1 2.69Å; R465-E483 PolarHBondContact NH2-OE1 2.98Å; R465-E483 IonicContact NH2-OE2 3.68Å; R465-E483 PolarHBondContact NH2-OE2 2.93Å
484G82.1Confident85Confident35 Ų3549.6 Ų49.636%0.36128%0.284SS..  trans164.1-6.6177.600000117.5K517G484-K517 WeakPolarHBondContact O-CE 3.49Å; G484-K517 PolarHBondContact O-NZ 3.12Å
485H88.1Confident86.1Confident16 Ų1641.9 Ų41.97%0.07424%0.243CC..  trans-89.2150.5162.1-77.8-72000111G464 I489 T509 S511 D513 S515 K517G464-H485 WeakPolarHBondContact O-CB 3.28Å; G464-H485 PolarHBondContact O-N 2.8Å; H485-I489 HydrophobicContact CB-CG1 4.45Å; H485-T509 PolarHBondContact CD2-OG1 2.97Å; H485-T509 PolarHBondContact NE2-O 2.83Å; H485-S511 WeakPolarHBondContact CE1-CB 3.5Å; H485-S511 PolarHBondContact CE1-OG 3.03Å; H485-S511 VanDerWaalsContact CE1-OG 3.25Å; H485-S511 WeakPolarHBondContact ND1-CB 3.21Å; H485-D513 VanDerWaalsContact CA-OD2 3.24Å; H485-D513 WeakPolarHBondContact CA-OD2 3.4Å; H485-D513 IonicContact CE1-OD1 3.9Å; H485-D513 PolarHBondContact CE1-OD1 3.21Å; H485-D513 IonicContact CE1-OD2 2.94Å; H485-D513 PolarHBondContact CE1-OD2 2.84Å; H485-D513 IonicContact CG-OD2 2.7Å; H485-D513 IonicContact ND1-OD1 3.42Å; H485-D513 PolarHBondContact ND1-OD1 3.4Å; H485-D513 IonicContact ND1-OD2 3.75Å; H485-D513 PolarHBondContact ND1-OD2 3.34Å; H485-D513 IonicContact NE2-OD1 2.62Å; H485-S515 PolarHBondContact CE1-OG 2.91Å; H485-S515 PolarHBondContact ND1-OG 2.95Å; H485-S515 PolarHBondContact NE2-O 3.35Å; H485-S515 PolarHBondContact NE2-OG 3.34Å; H485-K517 PolarHBondContact CE1-NZ 2.88Å; H485-K517 PolarHBondContact ND1-NZ 3.4Å; H485-K517 WeakPolarHBondContact NE2-CG 3.45Å
486Q87.1Confident86.5Confident186 Ų18636.6 Ų36.687%0.86922%0.221SC*.SBendtrans-98.3-9.7179.4-57.7-171.820.900113D513Q486-D513 HydrophobicContact CB-CB 4.11Å; Q486-D513 PolarHBondContact N-OD2 3.39Å
487A90.2Very high86.1Confident22 Ų2236.8 Ų36.818%0.18222%0.216CC..SBendtrans-140.8170.5-176.300000110.4G464 I489 S511 L512 D513G464-A487 WeakPolarHBondContact CA-O 2.98Å; A487-I489 PolarHBondContact O-N 2.84Å; A487-S511 PolarHBondContact O-OG 3.21Å; A487-L512 HydrophobicContact CB-CB 3.92Å; A487-D513 HydrophobicContact CB-CB 3.96Å
488P92Very high85.1Confident48 Ų4843.6 Ų43.631%0.31224%0.237SC..  trans-47.3138.4178-31.436.5000113.5E462 S511 L512E462-P488 WeakPolarHBondContact O-CA 3.32Å; E462-P488 WeakPolarHBondContact O-CG 3.44Å; P488-S511 VanDerWaalsContact O-CA 3.3Å; P488-S511 WeakPolarHBondContact O-CA 3.49Å; P488-S511 WeakPolarHBondContact O-CB 3.38Å; P488-S511 PolarHBondContact O-OG 3.05Å; P488-L512 HydrophobicContact CB-CD1 4.21Å; P488-L512 HydrophobicContact CG-CD1 4.26Å; P488-L512 PolarHBondContact O-N 3.22Å; P488-L512 VanDerWaalsContact O-N 3.15Å
489I93.6Very high83.8Confident2 Ų248.3 Ų48.31%0.0126%0.263CS..EExtended strand (participates in β ladder)trans-77.3129.5172.5-62.3-174.4000108.3T445 S461 R465 A466 H485 A487 S491 I492 T510T445-I489 VanDerWaalsContact CB-O 3.31Å; T445-I489 WeakPolarHBondContact CB-O 3.47Å; T445-I489 PolarHBondContact OG1-O 2.79Å; S461-I489 PolarHBondContact O-N 2.68Å; S461-I489 VanDerWaalsContact O-N 3.16Å; R465-I489 VanDerWaalsContact C-CD1 3.43Å; A466-I489 HydrophobicContact CB-CD1 3.74Å; H485-I489 HydrophobicContact CB-CG1 4.45Å; A487-I489 PolarHBondContact O-N 2.84Å; I489-S491 WeakPolarHBondContact CG2-O 3.37Å; I489-I492 HydrophobicContact CG2-CD1 4.46Å; I489-I492 HydrophobicContact CG2-CG1 3.97Å; I489-T510 CarbonylContact C-O 3.56Å; I489-T510 VanDerWaalsContact CA-O 3.25Å; I489-T510 WeakPolarHBondContact CA-O 3.25Å; I489-T510 VanDerWaalsContact CG2-O 3.28Å; I489-T510 WeakPolarHBondContact CG2-O 3.41Å
490T92Very high82.3Confident26 Ų2647.6 Ų47.616%0.1626%0.258CS..EExtended strand (participates in β ladder)trans-94.7-37.6-174.538.80000112.6T510 S511 L512 V537 F538T490-T510 PolarHBondContact N-O 3.04Å; T490-T510 VanDerWaalsContact OG1-C 3.22Å; T490-T510 WeakPolarHBondContact OG1-CB 3.4Å; T490-T510 PolarHBondContact OG1-O 3.32Å; T490-T510 PolarHBondContact OG1-OG1 3.03Å; T490-S511 PolarHBondContact OG1-N 2.92Å; T490-L512 HydrophobicContact CG2-CD2 3.58Å; T490-L512 HydrophobicContact CG2-CG 3.76Å; T490-V537 PolarHBondContact OG1-O 2.89Å; T490-F538 HydrophobicContact CG2-CD1 4.48Å
491S92.8Very high80.9Confident9 Ų951.1 Ų51.16%0.06328%0.282CS..EExtended strand (participates in β ladder)trans-150.7164.5167.3810000113.6C446 I489 T509 T510 D539 A540C446-S491 VanDerWaalsContact SG-CA 3.55Å; I489-S491 WeakPolarHBondContact CG2-O 3.37Å; S491-T509 WeakPolarHBondContact O-CA 3.31Å; S491-T510 WeakPolarHBondContact CA-OG1 3.46Å; S491-T510 PolarHBondContact N-OG1 3.08Å; S491-T510 PolarHBondContact O-N 2.81Å; S491-T510 PolarHBondContact O-OG1 3.03Å; S491-T510 PolarHBondContact OG-OG1 3.18Å; S491-D539 WeakPolarHBondContact CB-OD1 3.1Å; S491-D539 WeakPolarHBondContact OG-CA 3.17Å; S491-D539 PolarHBondContact OG-OD1 2.88Å; S491-A540 PolarHBondContact OG-N 2.78Å
492I93.3Very high79.3Confident11 Ų1155.4 Ų55.46%0.05631%0.306CS..EExtended strand (participates in β ladder)trans-129.7131.4170.1-59-161.7000108.3L458 G460 A466 I489 F507 L508 T509L458-I492 HydrophobicContact CB-CD1 4.35Å; L458-I492 HydrophobicContact CB-CG2 4.03Å; L458-I492 HydrophobicContact CD1-CG2 3.85Å; G460-I492 VanDerWaalsContact N-CD1 3.34Å; A466-I492 HydrophobicContact CB-CD1 3.97Å; I489-I492 HydrophobicContact CG2-CD1 4.46Å; I489-I492 HydrophobicContact CG2-CG1 3.97Å; I492-F507 HydrophobicContact CG2-CB 4.36Å; I492-F507 HydrophobicContact CG2-CD2 3.97Å; I492-L508 WeakPolarHBondContact CA-O 3.04Å; I492-T509 HydrophobicContact CD1-CG2 3.86Å; I492-T509 HydrophobicContact CG1-CG2 3.85Å; I492-T509 HydrophobicContact CG2-CG2 4.43Å
493S91.8Very high78.2Confident10 Ų1055.9 Ų55.97%0.0731%0.308CS..EExtended strand (participates in β ladder)trans-127.9122.3173.4-171.90000110.3F507 L508 A540 W542S493-F507 CarbonylContact O-C 3.5Å; S493-F507 WeakPolarHBondContact O-CA 3.33Å; S493-L508 PolarHBondContact N-O 3.11Å; S493-L508 PolarHBondContact O-N 3.03Å; S493-A540 VanDerWaalsContact CB-O 3.28Å; S493-A540 WeakPolarHBondContact CB-O 3.25Å; S493-W542 PolarHBondContact O-NE1 3.41Å; S493-W542 PolarHBondContact OG-N 3.33Å
494S87.9Confident77.4Confident30 Ų3051 Ų5121%0.2129%0.287CS..EExtended strand (participates in β ladder)trans-81.8152174.952.10000112.3S448 F449 W542S448-S494 PolarHBondContact OG-N 2.91Å; S448-S494 PolarHBondContact OG-OG 3.33Å; F449-S494 WeakPolarHBondContact O-CB 3.26Å; F449-S494 PolarHBondContact O-OG 3.18Å; S494-W542 VanDerWaalsContact C-CD1 3.43Å
495H86.1Confident77.2Confident5 Ų550.3 Ų50.32%0.02328%0.276CS..  trans-78.6138.1179.2-173.7-85.4000111.7L497 L506 W542 P547 F624H495-L497 PolarHBondContact O-N 3.22Å; H495-L506 HydrophobicContact CB-CB 3.81Å; H495-L506 WeakPolarHBondContact CB-O 3.23Å; H495-L506 PolarHBondContact N-O 3.03Å; H495-W542 AromaticContact CD2-CD2 3.83Å; H495-W542 AromaticContact CD2-CE2 3.92Å; H495-W542 AromaticContact CD2-CE3 3.72Å; H495-W542 AromaticContact CD2-CH2 3.88Å; H495-W542 AromaticContact CD2-CZ2 3.95Å; H495-W542 AromaticContact CD2-CZ3 3.77Å; H495-P547 PolarHBondContact CD2-O 2.83Å; H495-P547 PolarHBondContact NE2-O 3.04Å; H495-F624 AromaticContact CE1-CE1 3.84Å; H495-F624 AromaticContact NE2-CE1 3.37Å; H495-F624 WeakPolarHBondContact NE2-CE1 3.43Å; H495-F624 AromaticContact NE2-CZ 3.73Å
496P76.9Confident77.2Confident32 Ų3249.7 Ų49.721%0.20827%0.273CS..  trans-72.994.5179.830.6-36.8000112.3R498 S543P496-R498 VanDerWaalsContact C-N 3.27Å; P496-R498 PolarHBondContact O-N 3.2Å; P496-S543 WeakPolarHBondContact CG-O 3.35Å
497L64.8Low77.4Confident51 Ų5140.8 Ų40.827%0.26723%0.232SC..  trans-75.463.1178-64.1177.3000113.4H495 P505H495-L497 PolarHBondContact O-N 3.22Å; L497-P505 HydrophobicContact CD1-CB 3.99Å
498R59.5Low77.5Confident154 Ų15439.9 Ų39.958%0.58122%0.224SC*.SBendtrans-70.8-49.6-173-72.1-167.2159.8-173.9-4.6115.4P496 W621P496-R498 VanDerWaalsContact C-N 3.27Å; P496-R498 PolarHBondContact O-N 3.2Å; R498-W621 HydrophobicContact CB-CH2 4.49Å
499D53.6Low77.6Confident128 Ų12837.6 Ų37.668%0.68421%0.209SC*.SBendtrans-142.2-8.8-175.6-45.6-100.2000115V501 W621D499-V501 PolarHBondContact O-N 2.72Å; D499-W621 HydrophobicContact CB-CH2 3.53Å; D499-W621 HydrophobicContact CB-CZ3 3.77Å; D499-W621 VanDerWaalsContact N-CH2 3.26Å
500S50.8Low77.6Confident29 Ų2937.5 Ų37.520%0.20321%0.208CC..  trans-93.489-173.1-167.90000113.9T502 I503 W621S500-T502 PolarHBondContact O-N 2.81Å; S500-T502 VanDerWaalsContact O-N 3.07Å; S500-T502 PolarHBondContact OG-OG1 2.63Å; S500-T502 VanDerWaalsContact OG-OG1 3.14Å; S500-I503 PolarHBondContact O-N 2.7Å; S500-W621 VanDerWaalsContact CB-CE2 3.46Å
501V54.5Low77.7Confident138 Ų13836.3 Ų36.384%0.83620%0.201SC*.THydrogen-bonded Turntrans-57-20.7177.6-1790000113.7D499D499-V501 PolarHBondContact O-N 2.72Å
502T54.1Low77.6Confident113 Ų11338.6 Ų38.669%0.69321%0.212SC*.THydrogen-bonded Turntrans-75.3-29.5-178.461.90000112.9S500S500-T502 PolarHBondContact O-N 2.81Å; S500-T502 VanDerWaalsContact O-N 3.07Å; S500-T502 PolarHBondContact OG-OG1 2.63Å; S500-T502 VanDerWaalsContact OG-OG1 3.14Å
503I64.6Low77.4Confident12 Ų1239.6 Ų39.66%0.06222%0.218CC..SBendtrans-78.4135.1-174.9-58.5-180000109.3S500 L506 F624S500-I503 PolarHBondContact O-N 2.7Å; I503-L506 HydrophobicContact CG2-CD1 4.35Å; I503-L506 HydrophobicContact CG2-CG 4.29Å; I503-F624 HydrophobicContact CD1-CD1 3.93Å; I503-F624 HydrophobicContact CD1-CE1 4.27Å
504S69.3Low77.3Confident15 Ų1545.1 Ų45.111%0.10524%0.237CC..  trans-78136.6171.5-52.40000109.1L506 R632S504-L506 WeakPolarHBondContact O-CD2 3.48Å; S504-L506 VanDerWaalsContact O-CG 3.3Å; S504-L506 WeakPolarHBondContact O-CG 3.33Å; S504-L506 PolarHBondContact O-N 3.01Å; S504-R632 PolarHBondContact OG-NH1 3.16Å
505P79.4Confident77.5Confident20 Ų2043.8 Ų43.813%0.1323%0.228CC..  trans-44.2116.6176.74.4-19.5000111.8V450 L497 V521 K522V450-P505 HydrophobicContact CG1-CB 3.44Å; V450-P505 VanDerWaalsContact CG1-CB 3.44Å; V450-P505 HydrophobicContact CG1-CG 4.04Å; L497-P505 HydrophobicContact CD1-CB 3.99Å; P505-V521 HydrophobicContact CB-CB 4.16Å; P505-V521 HydrophobicContact CB-CG2 4.03Å; P505-V521 HydrophobicContact CG-CB 4.16Å; P505-V521 PolarHBondContact O-N 3.43Å; P505-K522 HydrophobicContact CG-CG 4.26Å
506L87.8Confident77.8Confident2 Ų243.7 Ų43.71%0.0123%0.228CC..EExtended strand (participates in β ladder)trans-102.7149179.7-60.6-175.7000110H495 I503 S504 L518 W519 I527 F624 I628H495-L506 HydrophobicContact CB-CB 3.81Å; H495-L506 WeakPolarHBondContact CB-O 3.23Å; H495-L506 PolarHBondContact N-O 3.03Å; I503-L506 HydrophobicContact CG2-CD1 4.35Å; I503-L506 HydrophobicContact CG2-CG 4.29Å; S504-L506 WeakPolarHBondContact O-CD2 3.48Å; S504-L506 VanDerWaalsContact O-CG 3.3Å; S504-L506 WeakPolarHBondContact O-CG 3.33Å; S504-L506 PolarHBondContact O-N 3.01Å; L506-L518 HydrophobicContact CB-CD1 4.27Å; L506-L518 HydrophobicContact CD1-CD1 4.49Å; L506-W519 VanDerWaalsContact CA-O 3.31Å; L506-W519 WeakPolarHBondContact CA-O 3.42Å; L506-I527 HydrophobicContact CD2-CD1 3.44Å; L506-I527 VanDerWaalsContact CD2-CD1 3.44Å; L506-F624 HydrophobicContact CD1-CE1 4.08Å; L506-F624 HydrophobicContact CD1-CZ 3.78Å; L506-I628 HydrophobicContact CD1-CD1 3.71Å; L506-I628 HydrophobicContact CD1-CG1 4.06Å; L506-I628 HydrophobicContact CD1-CG2 4.35Å
507F91.2Very high78.5Confident0 Ų042.9 Ų42.90%022%0.221CC..EExtended strand (participates in β ladder)trans-144.7147.2168.464.6-80.7000111.3L458 A466 F482 I492 S493 T509 W519 V521L458-F507 HydrophobicContact CD1-CB 3.51Å; L458-F507 HydrophobicContact CD1-CD1 3.77Å; L458-F507 HydrophobicContact CD1-CD2 3.81Å; L458-F507 HydrophobicContact CD1-CE1 4.37Å; L458-F507 HydrophobicContact CD1-CE2 4.4Å; L458-F507 HydrophobicContact CD1-CG 3.44Å; L458-F507 VanDerWaalsContact CD1-CG 3.44Å; L458-F507 HydrophobicContact CD2-CD1 4.48Å; L458-F507 HydrophobicContact CD2-CE1 4.33Å; L458-F507 HydrophobicContact CD2-CZ 4.46Å; A466-F507 HydrophobicContact CB-CE2 4.12Å; F482-F507 HydrophobicContact CD1-CE1 4.26Å; F482-F507 AromaticContact CD1-CZ 3.76Å; F482-F507 HydrophobicContact CD1-CZ 3.76Å; F482-F507 HydrophobicContact CD2-CZ 4.06Å; F482-F507 AromaticContact CE1-CE1 3.81Å; F482-F507 HydrophobicContact CE1-CE1 3.81Å; F482-F507 AromaticContact CE1-CZ 3.74Å; F482-F507 HydrophobicContact CE1-CZ 3.74Å; F482-F507 HydrophobicContact CE2-CE1 4.48Å; F482-F507 HydrophobicContact CE2-CZ 4.09Å; F482-F507 AromaticContact CG-CZ 3.93Å; F482-F507 HydrophobicContact CG-CZ 3.93Å; F482-F507 AromaticContact CZ-CE1 3.95Å; F482-F507 HydrophobicContact CZ-CE1 3.95Å; F482-F507 AromaticContact CZ-CZ 3.94Å; F482-F507 HydrophobicContact CZ-CZ 3.94Å; I492-F507 HydrophobicContact CG2-CB 4.36Å; I492-F507 HydrophobicContact CG2-CD2 3.97Å; S493-F507 CarbonylContact O-C 3.5Å; S493-F507 WeakPolarHBondContact O-CA 3.33Å; F507-T509 HydrophobicContact CD2-CG2 3.57Å; F507-T509 HydrophobicContact CE2-CG2 3.57Å; F507-W519 HydrophobicContact CD1-CB 3.8Å; F507-W519 HydrophobicContact CD2-CB 4.12Å; F507-W519 AromaticContact CD2-CD1 3.92Å; F507-W519 HydrophobicContact CD2-CG 4.28Å; F507-W519 HydrophobicContact CE1-CB 3.39Å; F507-W519 HydrophobicContact CE1-CG 4.24Å; F507-W519 HydrophobicContact CE2-CB 3.76Å; F507-W519 AromaticContact CE2-CD1 3.61Å; F507-W519 AromaticContact CE2-CG 3.74Å; F507-W519 HydrophobicContact CE2-CG 3.74Å; F507-W519 HydrophobicContact CG-CB 4.16Å; F507-W519 HydrophobicContact CZ-CB 3.38Å; F507-W519 HydrophobicContact CZ-CD2 4.49Å; F507-W519 AromaticContact CZ-CG 3.73Å; F507-W519 HydrophobicContact CZ-CG 3.73Å; F507-W519 PolarHBondContact N-O 3.02Å; F507-W519 VanDerWaalsContact N-O 3.12Å; F507-W519 PolarHBondContact O-N 2.66Å; F507-V521 HydrophobicContact CD1-CG2 3.47Å; F507-V521 VanDerWaalsContact CD1-CG2 3.47Å; F507-V521 HydrophobicContact CE1-CB 4.49Å; F507-V521 HydrophobicContact CE1-CG2 3.55Å
508L92.4Very high79.8Confident2 Ų240.4 Ų40.41%0.0121%0.208CC..EExtended strand (participates in β ladder)trans-94.8145.1168.1-69.6166.9000109.1I492 S493 V516 K517 L518 F530 W542 F550I492-L508 WeakPolarHBondContact CA-O 3.04Å; S493-L508 PolarHBondContact N-O 3.11Å; S493-L508 PolarHBondContact O-N 3.03Å; L508-V516 HydrophobicContact CD2-CG1 4.12Å; L508-K517 CarbonylContact C-O 3.58Å; L508-K517 WeakPolarHBondContact CA-O 3.41Å; L508-L518 HydrophobicContact CD2-CB 3.99Å; L508-L518 HydrophobicContact CD2-CD1 3.88Å; L508-L518 HydrophobicContact CG-CD1 4.33Å; L508-F530 HydrophobicContact CD2-CE2 4.01Å; L508-W542 HydrophobicContact CD1-CD2 4.01Å; L508-W542 VanDerWaalsContact CD1-CE2 3.45Å; L508-W542 HydrophobicContact CD1-CG 4.39Å; L508-W542 HydrophobicContact CD1-CH2 4.38Å; L508-W542 HydrophobicContact CD1-CZ2 3.68Å; L508-W542 HydrophobicContact CD2-CZ2 4.2Å; L508-W542 HydrophobicContact CG-CZ2 3.63Å; L508-F550 HydrophobicContact CD1-CB 3.65Å; L508-F550 HydrophobicContact CD1-CD1 3.87Å; L508-F550 HydrophobicContact CD1-CD2 3.5Å; L508-F550 VanDerWaalsContact CD1-CD2 3.5Å; L508-F550 HydrophobicContact CD1-CE1 4.37Å; L508-F550 HydrophobicContact CD1-CE2 4.03Å; L508-F550 HydrophobicContact CD1-CG 3.41Å; L508-F550 VanDerWaalsContact CD1-CG 3.41Å; L508-F550 HydrophobicContact CD1-CZ 4.44Å; L508-F550 HydrophobicContact CD2-CE2 4.43Å; L508-F550 HydrophobicContact CD2-CZ 4.38Å
509T93.8Very high81.3Confident0 Ų033.4 Ų33.40%018%0.181CC..EExtended strand (participates in β ladder)trans-126.8136.1166.461.40000109.7A466 H485 S491 I492 F507 V516 K517 W519A466-T509 HydrophobicContact CB-CG2 4.1Å; H485-T509 PolarHBondContact CD2-OG1 2.97Å; H485-T509 PolarHBondContact NE2-O 2.83Å; S491-T509 WeakPolarHBondContact O-CA 3.31Å; I492-T509 HydrophobicContact CD1-CG2 3.86Å; I492-T509 HydrophobicContact CG1-CG2 3.85Å; I492-T509 HydrophobicContact CG2-CG2 4.43Å; F507-T509 HydrophobicContact CD2-CG2 3.57Å; F507-T509 HydrophobicContact CE2-CG2 3.57Å; T509-V516 WeakPolarHBondContact O-CA 3.41Å; T509-K517 PolarHBondContact N-O 2.84Å; T509-K517 PolarHBondContact O-N 2.71Å; T509-W519 PolarHBondContact OG1-NE1 2.85Å
510T93.5Very high82.9Confident1 Ų127.3 Ų27.31%0.00615%0.149CC..EExtended strand (participates in β ladder)trans-105.3155.3173.248.60000109.8I489 T490 S491 V516 V537 A540I489-T510 CarbonylContact C-O 3.56Å; I489-T510 VanDerWaalsContact CA-O 3.25Å; I489-T510 WeakPolarHBondContact CA-O 3.25Å; I489-T510 VanDerWaalsContact CG2-O 3.28Å; I489-T510 WeakPolarHBondContact CG2-O 3.41Å; T490-T510 PolarHBondContact N-O 3.04Å; T490-T510 VanDerWaalsContact OG1-C 3.22Å; T490-T510 WeakPolarHBondContact OG1-CB 3.4Å; T490-T510 PolarHBondContact OG1-O 3.32Å; T490-T510 PolarHBondContact OG1-OG1 3.03Å; S491-T510 WeakPolarHBondContact CA-OG1 3.46Å; S491-T510 PolarHBondContact N-OG1 3.08Å; S491-T510 PolarHBondContact O-N 2.81Å; S491-T510 PolarHBondContact O-OG1 3.03Å; S491-T510 PolarHBondContact OG-OG1 3.18Å; T510-V516 HydrophobicContact CG2-CG1 4.05Å; T510-V516 HydrophobicContact CG2-CG2 4.01Å; T510-V537 HydrophobicContact CG2-CG1 3.67Å; T510-A540 HydrophobicContact CG2-CB 3.31Å
511S93Very high84.4Confident0 Ų027.3 Ų27.30%015%0.148CC..EExtended strand (participates in β ladder)trans-152.6160.1-179177.20000112.5H485 A487 P488 T490 D513 W514 S515H485-S511 WeakPolarHBondContact CE1-CB 3.5Å; H485-S511 PolarHBondContact CE1-OG 3.03Å; H485-S511 VanDerWaalsContact CE1-OG 3.25Å; H485-S511 WeakPolarHBondContact ND1-CB 3.21Å; A487-S511 PolarHBondContact O-OG 3.21Å; P488-S511 VanDerWaalsContact O-CA 3.3Å; P488-S511 WeakPolarHBondContact O-CA 3.49Å; P488-S511 WeakPolarHBondContact O-CB 3.38Å; P488-S511 PolarHBondContact O-OG 3.05Å; T490-S511 PolarHBondContact OG1-N 2.92Å; S511-D513 WeakPolarHBondContact CB-OD1 3.37Å; S511-D513 PolarHBondContact O-N 3.07Å; S511-D513 VanDerWaalsContact O-N 3.13Å; S511-D513 PolarHBondContact OG-N 2.97Å; S511-D513 PolarHBondContact OG-OD1 3.4Å; S511-W514 PolarHBondContact O-N 3.04Å; S511-S515 PolarHBondContact N-O 3.21Å
512L91.4Very high85.6Confident58 Ų5827.2 Ų27.230%0.30414%0.136SC..THydrogen-bonded Turntrans-68.43.9168.6-57.3178.8000113.6A487 P488 T490 W514 Y536 F538A487-L512 HydrophobicContact CB-CB 3.92Å; P488-L512 HydrophobicContact CB-CD1 4.21Å; P488-L512 HydrophobicContact CG-CD1 4.26Å; P488-L512 PolarHBondContact O-N 3.22Å; P488-L512 VanDerWaalsContact O-N 3.15Å; T490-L512 HydrophobicContact CG2-CD2 3.58Å; T490-L512 HydrophobicContact CG2-CG 3.76Å; L512-W514 VanDerWaalsContact C-N 3.26Å; L512-Y536 HydrophobicContact CB-CD1 4Å; L512-Y536 HydrophobicContact CB-CE1 4.34Å; L512-Y536 HydrophobicContact CD2-CD1 4.01Å; L512-Y536 HydrophobicContact CD2-CG 4.17Å; L512-Y536 VanDerWaalsContact O-CD1 3.32Å; L512-Y536 WeakPolarHBondContact O-CD1 3.47Å; L512-Y536 VanDerWaalsContact O-CE1 3.29Å; L512-Y536 WeakPolarHBondContact O-CE1 3.34Å; L512-F538 HydrophobicContact CD2-CE1 4.29Å
513D90Very high86.4Confident32 Ų3225.3 Ų25.317%0.17112%0.119CC..THydrogen-bonded Turntrans-88.115169.874.42.4000113.7H485 Q486 A487 S511 S515 K517H485-D513 VanDerWaalsContact CA-OD2 3.24Å; H485-D513 WeakPolarHBondContact CA-OD2 3.4Å; H485-D513 IonicContact CE1-OD1 3.9Å; H485-D513 PolarHBondContact CE1-OD1 3.21Å; H485-D513 IonicContact CE1-OD2 2.94Å; H485-D513 PolarHBondContact CE1-OD2 2.84Å; H485-D513 IonicContact CG-OD2 2.7Å; H485-D513 IonicContact ND1-OD1 3.42Å; H485-D513 PolarHBondContact ND1-OD1 3.4Å; H485-D513 IonicContact ND1-OD2 3.75Å; H485-D513 PolarHBondContact ND1-OD2 3.34Å; H485-D513 IonicContact NE2-OD1 2.62Å; Q486-D513 HydrophobicContact CB-CB 4.11Å; Q486-D513 PolarHBondContact N-OD2 3.39Å; A487-D513 HydrophobicContact CB-CB 3.96Å; S511-D513 WeakPolarHBondContact CB-OD1 3.37Å; S511-D513 PolarHBondContact O-N 3.07Å; S511-D513 VanDerWaalsContact O-N 3.13Å; S511-D513 PolarHBondContact OG-N 2.97Å; S511-D513 PolarHBondContact OG-OD1 3.4Å; D513-S515 PolarHBondContact O-N 3.4Å; D513-S515 VanDerWaalsContact O-N 3.08Å; D513-S515 WeakPolarHBondContact OD1-CB 3.44Å; D513-S515 PolarHBondContact OD1-N 3.01Å; D513-S515 VanDerWaalsContact OD1-N 3.13Å; D513-S515 PolarHBondContact OD1-OG 3.22Å; D513-S515 PolarHBondContact OD2-OG 3.33Å; D513-K517 IonicContact OD1-NZ 3.82Å; D513-K517 IonicContact OD2-NZ 2.7Å; D513-K517 PolarHBondContact OD2-NZ 3.16Å; D513-K517 VanDerWaalsContact OD2-NZ 3.14Å
514W89.2Confident87Confident125 Ų12528.1 Ų28.147%0.47314%0.137SC..SBendtrans63.13.9-178.3-45.8-32.4000115.1S511 L512 D535 Y536S511-W514 PolarHBondContact O-N 3.04Å; L512-W514 VanDerWaalsContact C-N 3.26Å; W514-D535 VanDerWaalsContact CD1-O 3.23Å; W514-Y536 AromaticContact CD1-CD1 3.61Å; W514-Y536 AromaticContact CD1-CE1 3.99Å; W514-Y536 AromaticContact NE1-CD1 3.37Å; W514-Y536 AromaticContact NE1-CE1 3.34Å; W514-Y536 VanDerWaalsContact NE1-CE1 3.34Å; W514-Y536 AromaticContact NE1-CZ 3.99Å
515S90.8Very high87.4Confident3 Ų333.8 Ų33.82%0.02116%0.156CC..  trans-102.8149179.175.50000112.6H485 S511 D513 K517 F530H485-S515 PolarHBondContact CE1-OG 2.91Å; H485-S515 PolarHBondContact ND1-OG 2.95Å; H485-S515 PolarHBondContact NE2-O 3.35Å; H485-S515 PolarHBondContact NE2-OG 3.34Å; S511-S515 PolarHBondContact N-O 3.21Å; D513-S515 PolarHBondContact O-N 3.4Å; D513-S515 VanDerWaalsContact O-N 3.08Å; D513-S515 WeakPolarHBondContact OD1-CB 3.44Å; D513-S515 PolarHBondContact OD1-N 3.01Å; D513-S515 VanDerWaalsContact OD1-N 3.13Å; D513-S515 PolarHBondContact OD1-OG 3.22Å; D513-S515 PolarHBondContact OD2-OG 3.33Å; S515-K517 WeakPolarHBondContact OG-CE 3.44Å; S515-K517 PolarHBondContact OG-NZ 3.16Å; S515-F530 WeakPolarHBondContact CA-O 3.31Å
516V92.9Very high87.5Confident3 Ų334.9 Ų34.92%0.01816%0.161CC..EExtended strand (participates in β ladder)trans-111.5127.8165-172.30000107.7L508 T509 T510 F530 V537 A540 T552L508-V516 HydrophobicContact CD2-CG1 4.12Å; T509-V516 WeakPolarHBondContact O-CA 3.41Å; T510-V516 HydrophobicContact CG2-CG1 4.05Å; T510-V516 HydrophobicContact CG2-CG2 4.01Å; V516-F530 HydrophobicContact CB-CB 4.35Å; V516-F530 HydrophobicContact CB-CD2 4.16Å; V516-F530 HydrophobicContact CG1-CD2 4.32Å; V516-F530 PolarHBondContact N-O 2.81Å; V516-F530 VanDerWaalsContact O-CD2 3.31Å; V516-F530 WeakPolarHBondContact O-CD2 3.43Å; V516-F530 PolarHBondContact O-N 2.7Å; V516-V537 HydrophobicContact CG2-CB 4.47Å; V516-V537 HydrophobicContact CG2-CG1 3.98Å; V516-V537 HydrophobicContact CG2-CG2 4.21Å; V516-A540 HydrophobicContact CG1-CB 4.46Å; V516-T552 HydrophobicContact CB-CG2 4.44Å; V516-T552 HydrophobicContact CG1-CG2 4.24Å; V516-T552 HydrophobicContact CG2-CG2 3.84Å
517K92.4Very high87.4Confident14 Ų1435.2 Ų35.26%0.06116%0.162CC..EExtended strand (participates in β ladder)trans-120.3131.4-170.9-71.9-169.1174.399.80111.3G484 H485 L508 T509 D513 S515 W519 L526G484-K517 WeakPolarHBondContact O-CE 3.49Å; G484-K517 PolarHBondContact O-NZ 3.12Å; H485-K517 PolarHBondContact CE1-NZ 2.88Å; H485-K517 PolarHBondContact ND1-NZ 3.4Å; H485-K517 WeakPolarHBondContact NE2-CG 3.45Å; L508-K517 CarbonylContact C-O 3.58Å; L508-K517 WeakPolarHBondContact CA-O 3.41Å; T509-K517 PolarHBondContact N-O 2.84Å; T509-K517 PolarHBondContact O-N 2.71Å; D513-K517 IonicContact OD1-NZ 3.82Å; D513-K517 IonicContact OD2-NZ 2.7Å; D513-K517 PolarHBondContact OD2-NZ 3.16Å; D513-K517 VanDerWaalsContact OD2-NZ 3.14Å; S515-K517 WeakPolarHBondContact OG-CE 3.44Å; S515-K517 PolarHBondContact OG-NZ 3.16Å; K517-W519 HydrophobicContact CB-CZ2 4.07Å; K517-W519 HydrophobicContact CD-CZ2 4.07Å; K517-W519 VanDerWaalsContact O-CD1 3.22Å; K517-W519 PolarHBondContact O-NE1 3.22Å; K517-L526 HydrophobicContact CB-CD1 3.56Å; K517-L526 HydrophobicContact CD-CD1 3.95Å; K517-L526 HydrophobicContact CD-CD2 4.4Å; K517-L526 HydrophobicContact CG-CD1 3.89Å
518L92Very high87.1Confident0 Ų036.2 Ų36.20%017%0.169CC..EExtended strand (participates in β ladder)trans-102.6126.7-178.9178.261.4000110.6L506 L508 I527 C528 F530 W542 L564 I628L506-L518 HydrophobicContact CB-CD1 4.27Å; L506-L518 HydrophobicContact CD1-CD1 4.49Å; L508-L518 HydrophobicContact CD2-CB 3.99Å; L508-L518 HydrophobicContact CD2-CD1 3.88Å; L508-L518 HydrophobicContact CG-CD1 4.33Å; L518-I527 HydrophobicContact CD2-CB 4.49Å; L518-I527 HydrophobicContact CD2-CG2 4.47Å; L518-I527 HydrophobicContact CG-CB 4.31Å; L518-I527 HydrophobicContact CG-CD1 4.25Å; L518-I527 PolarHBondContact O-N 3.41Å; L518-C528 HydrophobicContact CB-CB 4.33Å; L518-C528 PolarHBondContact N-O 2.9Å; L518-C528 PolarHBondContact O-N 3.28Å; L518-F530 HydrophobicContact CB-CE2 4.06Å; L518-F530 HydrophobicContact CB-CZ 4.46Å; L518-F530 HydrophobicContact CD2-CZ 4.48Å; L518-W542 HydrophobicContact CD1-CH2 4.38Å; L518-W542 HydrophobicContact CD1-CZ2 3.8Å; L518-L564 HydrophobicContact CD2-CD1 4.29Å; L518-I628 HydrophobicContact CD2-CD1 3.82Å
519W90.6Very high86.8Confident6 Ų638.3 Ų38.32%0.02318%0.184CC..EExtended strand (participates in β ladder)trans-126.7153.1-170.9-55.989.4000112.8F482 L506 F507 T509 K517 L526F482-W519 HydrophobicContact CB-CD2 4.4Å; F482-W519 HydrophobicContact CB-CE3 3.99Å; F482-W519 HydrophobicContact CB-CH2 4.29Å; F482-W519 HydrophobicContact CB-CZ3 3.93Å; F482-W519 HydrophobicContact CD1-CB 4.49Å; F482-W519 HydrophobicContact CD1-CD2 4.31Å; F482-W519 AromaticContact CD1-CE3 3.77Å; F482-W519 HydrophobicContact CD1-CE3 3.77Å; F482-W519 HydrophobicContact CD1-CZ3 4.37Å; F482-W519 HydrophobicContact CG-CE3 4.35Å; L506-W519 VanDerWaalsContact CA-O 3.31Å; L506-W519 WeakPolarHBondContact CA-O 3.42Å; F507-W519 HydrophobicContact CD1-CB 3.8Å; F507-W519 HydrophobicContact CD2-CB 4.12Å; F507-W519 AromaticContact CD2-CD1 3.92Å; F507-W519 HydrophobicContact CD2-CG 4.28Å; F507-W519 HydrophobicContact CE1-CB 3.39Å; F507-W519 HydrophobicContact CE1-CG 4.24Å; F507-W519 HydrophobicContact CE2-CB 3.76Å; F507-W519 AromaticContact CE2-CD1 3.61Å; F507-W519 AromaticContact CE2-CG 3.74Å; F507-W519 HydrophobicContact CE2-CG 3.74Å; F507-W519 HydrophobicContact CG-CB 4.16Å; F507-W519 HydrophobicContact CZ-CB 3.38Å; F507-W519 HydrophobicContact CZ-CD2 4.49Å; F507-W519 AromaticContact CZ-CG 3.73Å; F507-W519 HydrophobicContact CZ-CG 3.73Å; F507-W519 PolarHBondContact N-O 3.02Å; F507-W519 VanDerWaalsContact N-O 3.12Å; F507-W519 PolarHBondContact O-N 2.66Å; T509-W519 PolarHBondContact OG1-NE1 2.85Å; K517-W519 HydrophobicContact CB-CZ2 4.07Å; K517-W519 HydrophobicContact CD-CZ2 4.07Å; K517-W519 VanDerWaalsContact O-CD1 3.22Å; K517-W519 PolarHBondContact O-NE1 3.22Å; W519-L526 HydrophobicContact CD2-CD1 4.08Å; W519-L526 HydrophobicContact CE3-CB 3.99Å; W519-L526 HydrophobicContact CE3-CD1 4.29Å; W519-L526 VanDerWaalsContact CE3-N 3.34Å; W519-L526 HydrophobicContact CH2-CB 4.2Å; W519-L526 HydrophobicContact CH2-CD1 4.18Å; W519-L526 HydrophobicContact CZ2-CD1 3.95Å; W519-L526 HydrophobicContact CZ3-CB 3.78Å; W519-L526 HydrophobicContact CZ3-CD1 4.35Å
520S87.3Confident86.5Confident0 Ų038.8 Ų38.80%019%0.186CC..EExtended strand (participates in β ladder)trans-107.5116.8170.1177.80000109.9K522 E523 T524 R525S520-K522 VanDerWaalsContact C-N 3.26Å; S520-K522 PolarHBondContact O-N 3.16Å; S520-E523 WeakPolarHBondContact CB-OE2 3.41Å; S520-E523 PolarHBondContact O-N 3.13Å; S520-E523 PolarHBondContact OG-OE2 3.06Å; S520-T524 PolarHBondContact O-N 3.37Å; S520-R525 PolarHBondContact N-O 2.84Å
521V83.3Confident86Confident30 Ų3045.2 Ų45.218%0.18222%0.216CC..THydrogen-bonded Turntrans-60.8-37.2-179.9-177.40000111.3V450 L458 P505 F507 E523V450-V521 HydrophobicContact CG1-CB 4.49Å; V450-V521 HydrophobicContact CG1-CG1 4.45Å; V450-V521 HydrophobicContact CG1-CG2 3.96Å; V450-V521 HydrophobicContact CG2-CG2 4.33Å; L458-V521 HydrophobicContact CD2-CG2 4.34Å; P505-V521 HydrophobicContact CB-CB 4.16Å; P505-V521 HydrophobicContact CB-CG2 4.03Å; P505-V521 HydrophobicContact CG-CB 4.16Å; P505-V521 PolarHBondContact O-N 3.43Å; F507-V521 HydrophobicContact CD1-CG2 3.47Å; F507-V521 VanDerWaalsContact CD1-CG2 3.47Å; F507-V521 HydrophobicContact CE1-CB 4.49Å; F507-V521 HydrophobicContact CE1-CG2 3.55Å; V521-E523 VanDerWaalsContact C-N 3.31Å; V521-E523 PolarHBondContact O-N 2.96Å
522K78.9Confident85.4Confident135 Ų13548.2 Ų48.259%0.58723%0.23SC*.THydrogen-bonded Turntrans-70.2-22.4-177.5-72.6-178.7-179.8160.30114.1P505 S520P505-K522 HydrophobicContact CG-CG 4.26Å; S520-K522 VanDerWaalsContact C-N 3.26Å; S520-K522 PolarHBondContact O-N 3.16Å
523E71.4Confident84.7Confident74 Ų7446.1 Ų46.135%0.34622%0.221SC..THydrogen-bonded Turntrans-115.5-4.5-168.4-67.3160.616100113.5S520 V521 R525 R632S520-E523 WeakPolarHBondContact CB-OE2 3.41Å; S520-E523 PolarHBondContact O-N 3.13Å; S520-E523 PolarHBondContact OG-OE2 3.06Å; V521-E523 VanDerWaalsContact C-N 3.31Å; V521-E523 PolarHBondContact O-N 2.96Å; E523-R525 HydrophobicContact CB-CB 4.41Å; E523-R525 VanDerWaalsContact O-CG 3.26Å; E523-R525 WeakPolarHBondContact O-CG 3.43Å; E523-R525 PolarHBondContact O-N 3.41Å; E523-R525 VanDerWaalsContact O-N 3.08Å; E523-R632 IonicContact OE1-CZ 2.8Å; E523-R632 IonicContact OE1-NH1 3.28Å; E523-R632 PolarHBondContact OE1-NH1 3.31Å; E523-R632 IonicContact OE2-CZ 3.13Å; E523-R632 IonicContact OE2-NE 3.17Å; E523-R632 IonicContact OE2-NH1 2.73Å; E523-R632 PolarHBondContact OE2-NH1 3.18Å
524T76.3Confident84.1Confident70 Ų7047.6 Ų47.643%0.42923%0.234SC..THydrogen-bonded Turntrans46.435.2-175.5530000114D480 F482 S520D480-T524 HydrophobicContact CB-CG2 3.94Å; F482-T524 HydrophobicContact CE1-CG2 4.15Å; F482-T524 HydrophobicContact CZ-CG2 4.1Å; S520-T524 PolarHBondContact O-N 3.37Å
525R77.2Confident84.1Confident134 Ų13444 Ų4451%0.50622%0.224SC..EExtended strand (participates in β ladder)trans-127.9143.8-175.2-76.7166.5-173.3-139.8-0111.7S520 E523S520-R525 PolarHBondContact N-O 2.84Å; E523-R525 HydrophobicContact CB-CB 4.41Å; E523-R525 VanDerWaalsContact O-CG 3.26Å; E523-R525 WeakPolarHBondContact O-CG 3.43Å; E523-R525 PolarHBondContact O-N 3.41Å; E523-R525 VanDerWaalsContact O-N 3.08Å
526L83.3Confident84.1Confident43 Ų4348.8 Ų48.823%0.22524%0.243CC..EExtended strand (participates in β ladder)trans-64135.2160.5-174.668.4000109.1K517 W519 C528K517-L526 HydrophobicContact CB-CD1 3.56Å; K517-L526 HydrophobicContact CD-CD1 3.95Å; K517-L526 HydrophobicContact CD-CD2 4.4Å; K517-L526 HydrophobicContact CG-CD1 3.89Å; W519-L526 HydrophobicContact CD2-CD1 4.08Å; W519-L526 HydrophobicContact CE3-CB 3.99Å; W519-L526 HydrophobicContact CE3-CD1 4.29Å; W519-L526 VanDerWaalsContact CE3-N 3.34Å; W519-L526 HydrophobicContact CH2-CB 4.2Å; W519-L526 HydrophobicContact CH2-CD1 4.18Å; W519-L526 HydrophobicContact CZ2-CD1 3.95Å; W519-L526 HydrophobicContact CZ3-CB 3.78Å; W519-L526 HydrophobicContact CZ3-CD1 4.35Å; L526-C528 WeakPolarHBondContact CD1-O 3.22Å
527I84.6Confident84Confident9 Ų948.7 Ų48.75%0.04624%0.242CC..EExtended strand (participates in β ladder)trans-98.8-41171.9-59166.1000110.2L506 L518 L631 R632 A635L506-I527 HydrophobicContact CD2-CD1 3.44Å; L506-I527 VanDerWaalsContact CD2-CD1 3.44Å; L518-I527 HydrophobicContact CD2-CB 4.49Å; L518-I527 HydrophobicContact CD2-CG2 4.47Å; L518-I527 HydrophobicContact CG-CB 4.31Å; L518-I527 HydrophobicContact CG-CD1 4.25Å; L518-I527 PolarHBondContact O-N 3.41Å; I527-L631 HydrophobicContact CG2-CB 3.6Å; I527-R632 HydrophobicContact CD1-CG 4.47Å; I527-R632 HydrophobicContact CG1-CG 4.09Å; I527-R632 HydrophobicContact CG2-CG 4.15Å; I527-A635 WeakPolarHBondContact O-CB 3.37Å
528C84.4Confident84Confident22 Ų2250.5 Ų50.515%0.14925%0.25CC..EExtended strand (participates in β ladder)trans-157144-176.3-166.50000110.5L518 L526 F530L518-C528 HydrophobicContact CB-CB 4.33Å; L518-C528 PolarHBondContact N-O 2.9Å; L518-C528 PolarHBondContact O-N 3.28Å; L526-C528 WeakPolarHBondContact CD1-O 3.22Å; C528-F530 HydrophobicContact CB-CE1 4.38Å; C528-F530 HydrophobicContact CB-CZ 4.12Å
529S86.9Confident84Confident46 Ų4651.2 Ų51.232%0.32225%0.254SS..EExtended strand (participates in β ladder)trans-110.7131.9162.254.60000110E531S529-E531 VanDerWaalsContact CB-OE1 3.27Å; S529-E531 WeakPolarHBondContact CB-OE1 3.49Å; S529-E531 PolarHBondContact OG-OE1 2.73Å
530F86.8Confident84.1Confident9 Ų951 Ų514%0.03925%0.253CS..EExtended strand (participates in β ladder)trans-101.2116.5172.4-47.7-73.2000107.4L508 S515 V516 L518 C528 F550 W562 L564 S568L508-F530 HydrophobicContact CD2-CE2 4.01Å; S515-F530 WeakPolarHBondContact CA-O 3.31Å; V516-F530 HydrophobicContact CB-CB 4.35Å; V516-F530 HydrophobicContact CB-CD2 4.16Å; V516-F530 HydrophobicContact CG1-CD2 4.32Å; V516-F530 PolarHBondContact N-O 2.81Å; V516-F530 VanDerWaalsContact O-CD2 3.31Å; V516-F530 WeakPolarHBondContact O-CD2 3.43Å; V516-F530 PolarHBondContact O-N 2.7Å; L518-F530 HydrophobicContact CB-CE2 4.06Å; L518-F530 HydrophobicContact CB-CZ 4.46Å; L518-F530 HydrophobicContact CD2-CZ 4.48Å; C528-F530 HydrophobicContact CB-CE1 4.38Å; C528-F530 HydrophobicContact CB-CZ 4.12Å; F530-F550 HydrophobicContact CD2-CE2 4.47Å; F530-F550 AromaticContact CD2-CZ 3.91Å; F530-F550 HydrophobicContact CD2-CZ 3.91Å; F530-F550 HydrophobicContact CE2-CE1 4.24Å; F530-F550 AromaticContact CE2-CZ 3.64Å; F530-F550 HydrophobicContact CE2-CZ 3.64Å; F530-F550 HydrophobicContact CG-CZ 4.47Å; F530-F550 HydrophobicContact CZ-CE1 4.3Å; F530-F550 AromaticContact CZ-CZ 4Å; F530-F550 HydrophobicContact CZ-CZ 4Å; F530-W562 HydrophobicContact CB-CH2 4Å; F530-W562 HydrophobicContact CB-CZ2 4.31Å; F530-W562 HydrophobicContact CB-CZ3 4.29Å; F530-W562 HydrophobicContact CD1-CE3 4.18Å; F530-W562 AromaticContact CD1-CZ3 3.95Å; F530-W562 HydrophobicContact CD1-CZ3 3.95Å; F530-W562 HydrophobicContact CG-CZ3 4.39Å; F530-L564 HydrophobicContact CE1-CD2 3.67Å; F530-L564 HydrophobicContact CZ-CD2 3.64Å; F530-S568 WeakPolarHBondContact CD1-O 3.41Å; F530-S568 WeakPolarHBondContact CE1-O 3.41Å
531E83.6Confident84.4Confident137 Ų13753.1 Ų53.164%0.6426%0.263SS*.  trans-126.332.1-169.9-67.1173.3-156.700111.3S529S529-E531 VanDerWaalsContact CB-OE1 3.27Å; S529-E531 WeakPolarHBondContact CB-OE1 3.49Å; S529-E531 PolarHBondContact OG-OE1 2.73Å
532E79.5Confident84.9Confident62 Ų6251.9 Ų51.929%0.2926%0.255SS..  trans-90.9-16.4175.4-149.4-167.3111.600113.6S534 W562 V570 P571 R574E532-S534 PolarHBondContact O-N 3.25Å; E532-W562 HydrophobicContact CB-CH2 4.1Å; E532-V570 WeakPolarHBondContact OE2-CA 3.45Å; E532-P571 VanDerWaalsContact OE2-CD 3.26Å; E532-P571 WeakPolarHBondContact OE2-CD 3.16Å; E532-R574 IonicContact OE1-CZ 3.31Å; E532-R574 IonicContact OE1-NH1 3.71Å; E532-R574 PolarHBondContact OE1-NH1 3.49Å; E532-R574 IonicContact OE1-NH2 3.45Å; E532-R574 PolarHBondContact OE1-NH2 3.1Å
533A77.1Confident85.5Confident14 Ų1445.6 Ų45.612%0.11623%0.228CC..  trans-64.1130.8175.400000109.6D535 V537A533-D535 VanDerWaalsContact C-N 3.35Å; A533-V537 HydrophobicContact CB-CG2 3.54Å
534S78.1Confident86.2Confident64 Ų6443.4 Ų43.445%0.44822%0.22SC..  trans-93.24.2-173.770.60000113.6E532 R558E532-S534 PolarHBondContact O-N 3.25Å; S534-R558 PolarHBondContact OG-NH1 2.83Å; S534-R558 PolarHBondContact OG-NH2 3.27Å; S534-R558 VanDerWaalsContact OG-NH2 3.11Å
535D88.4Confident86.6Confident49 Ų4943.2 Ų43.226%0.26222%0.216SC..SBendtrans-165.8-174.8-172.2-144.2-42.3000110.1W514 A533 V537 C555 T556W514-D535 VanDerWaalsContact CD1-O 3.23Å; A533-D535 VanDerWaalsContact C-N 3.35Å; D535-V537 PolarHBondContact O-N 3.42Å; D535-C555 WeakPolarHBondContact CB-SG 3.39Å; D535-C555 PolarHBondContact OD1-SG 2.67Å; D535-T556 HydrophobicContact CB-CG2 3.74Å; D535-T556 WeakPolarHBondContact OD2-CG2 3.3Å
536Y90.3Very high87.1Confident104 Ų10436.8 Ų36.841%0.40819%0.192SC..  trans-61.6120.9-174-57.7-58.5000114.1L512 W514 D554 C555L512-Y536 HydrophobicContact CB-CD1 4Å; L512-Y536 HydrophobicContact CB-CE1 4.34Å; L512-Y536 HydrophobicContact CD2-CD1 4.01Å; L512-Y536 HydrophobicContact CD2-CG 4.17Å; L512-Y536 VanDerWaalsContact O-CD1 3.32Å; L512-Y536 WeakPolarHBondContact O-CD1 3.47Å; L512-Y536 VanDerWaalsContact O-CE1 3.29Å; L512-Y536 WeakPolarHBondContact O-CE1 3.34Å; W514-Y536 AromaticContact CD1-CD1 3.61Å; W514-Y536 AromaticContact CD1-CE1 3.99Å; W514-Y536 AromaticContact NE1-CD1 3.37Å; W514-Y536 AromaticContact NE1-CE1 3.34Å; W514-Y536 VanDerWaalsContact NE1-CE1 3.34Å; W514-Y536 AromaticContact NE1-CZ 3.99Å; Y536-D554 WeakPolarHBondContact O-CA 3.45Å; Y536-C555 PolarHBondContact O-N 2.9Å
537V91.8Very high87.1Confident0 Ų035.1 Ų35.10%018%0.183CC..EExtended strand (participates in β ladder)trans-87.5117.4172.7-171.30000109.3T490 T510 V516 A533 D535 V553T490-V537 PolarHBondContact OG1-O 2.89Å; T510-V537 HydrophobicContact CG2-CG1 3.67Å; V516-V537 HydrophobicContact CG2-CB 4.47Å; V516-V537 HydrophobicContact CG2-CG1 3.98Å; V516-V537 HydrophobicContact CG2-CG2 4.21Å; A533-V537 HydrophobicContact CB-CG2 3.54Å; D535-V537 PolarHBondContact O-N 3.42Å; V537-V553 WeakPolarHBondContact CA-O 3.29Å
538F91.3Very high87.3Confident53 Ų5334.7 Ų34.723%0.23218%0.181CC..EExtended strand (participates in β ladder)trans-95.5-22.8-176.5-75.4-60.9000114.2T490 L512 V553 C555 L583 K585T490-F538 HydrophobicContact CG2-CD1 4.48Å; L512-F538 HydrophobicContact CD2-CE1 4.29Å; F538-V553 PolarHBondContact N-O 2.86Å; F538-C555 HydrophobicContact CD2-CB 3.99Å; F538-C555 HydrophobicContact CE2-CB 3.39Å; F538-C555 HydrophobicContact CZ-CB 4.26Å; F538-L583 WeakPolarHBondContact CB-O 3.4Å; F538-L583 VanDerWaalsContact CD2-O 3.23Å; F538-L583 WeakPolarHBondContact CD2-O 3.29Å; F538-K585 PolarHBondContact O-NZ 2.88Å
539D93.1Very high87.6Confident15 Ų1533.7 Ų33.78%0.0817%0.174CC..EExtended strand (participates in β ladder)trans-158.2155.2178.7-157.69.6000113S491 V553 K585 C586S491-D539 WeakPolarHBondContact CB-OD1 3.1Å; S491-D539 WeakPolarHBondContact OG-CA 3.17Å; S491-D539 PolarHBondContact OG-OD1 2.88Å; D539-V553 PolarHBondContact O-N 2.91Å; D539-K585 WeakPolarHBondContact OD2-CA 3.49Å; D539-K585 WeakPolarHBondContact OD2-CD 2.97Å; D539-C586 PolarHBondContact OD2-N 3.4Å
540A93.4Very high87.9Confident2 Ų231.5 Ų31.52%0.01716%0.159CC..EExtended strand (participates in β ladder)trans-147.7141.9165.400000109.8S491 S493 T510 V516 A551 T552S491-A540 PolarHBondContact OG-N 2.78Å; S493-A540 VanDerWaalsContact CB-O 3.28Å; S493-A540 WeakPolarHBondContact CB-O 3.25Å; T510-A540 HydrophobicContact CG2-CB 3.31Å; V516-A540 HydrophobicContact CG1-CB 4.46Å; A540-A551 CarbonylContact C-O 3.47Å; A540-A551 WeakPolarHBondContact CA-O 3.32Å; A540-A551 VanDerWaalsContact CB-O 3.22Å; A540-A551 WeakPolarHBondContact CB-O 3.39Å; A540-T552 HydrophobicContact CB-CG2 3.94Å
541H93.9Very high88.2Confident44 Ų4431 Ų3120%0.20416%0.157CC..EExtended strand (participates in β ladder)trans-137.6135.1-177.3-163.7-76.3000109.9F550 A551 F588H541-F550 WeakPolarHBondContact O-CA 3.19Å; H541-F550 WeakPolarHBondContact O-CB 3.48Å; H541-A551 PolarHBondContact N-O 2.76Å; H541-A551 VanDerWaalsContact N-O 3.11Å; H541-A551 PolarHBondContact O-N 3.43Å; H541-F588 HydrophobicContact CB-CD2 4.12Å; H541-F588 AromaticContact ND1-CD2 3.71Å; H541-F588 WeakPolarHBondContact O-CE2 3.32Å
542W92.6Very high88.7Confident4 Ų424.7 Ų24.72%0.01513%0.127CC..EExtended strand (participates in β ladder)trans-69.8148.6170.7-74.8100000111.6S493 S494 H495 L508 L518 P547 F550 L564 F588 F624S493-W542 PolarHBondContact O-NE1 3.41Å; S493-W542 PolarHBondContact OG-N 3.33Å; S494-W542 VanDerWaalsContact C-CD1 3.43Å; H495-W542 AromaticContact CD2-CD2 3.83Å; H495-W542 AromaticContact CD2-CE2 3.92Å; H495-W542 AromaticContact CD2-CE3 3.72Å; H495-W542 AromaticContact CD2-CH2 3.88Å; H495-W542 AromaticContact CD2-CZ2 3.95Å; H495-W542 AromaticContact CD2-CZ3 3.77Å; L508-W542 HydrophobicContact CD1-CD2 4.01Å; L508-W542 VanDerWaalsContact CD1-CE2 3.45Å; L508-W542 HydrophobicContact CD1-CG 4.39Å; L508-W542 HydrophobicContact CD1-CH2 4.38Å; L508-W542 HydrophobicContact CD1-CZ2 3.68Å; L508-W542 HydrophobicContact CD2-CZ2 4.2Å; L508-W542 HydrophobicContact CG-CZ2 3.63Å; L518-W542 HydrophobicContact CD1-CH2 4.38Å; L518-W542 HydrophobicContact CD1-CZ2 3.8Å; W542-P547 WeakPolarHBondContact CZ3-O 3.23Å; W542-F550 HydrophobicContact CD2-CB 4.16Å; W542-F550 HydrophobicContact CE3-CB 3.95Å; W542-F550 HydrophobicContact CE3-CD1 4.31Å; W542-F550 HydrophobicContact CH2-CD1 4.09Å; W542-F550 HydrophobicContact CZ3-CB 4.38Å; W542-F550 AromaticContact CZ3-CD1 3.88Å; W542-F550 HydrophobicContact CZ3-CD1 3.88Å; W542-L564 HydrophobicContact CH2-CD1 3.96Å; W542-L564 HydrophobicContact CZ3-CD1 4.41Å; W542-F588 WeakPolarHBondContact O-CD2 3.48Å; W542-F624 HydrophobicContact CH2-CZ 4.21Å; W542-F624 HydrophobicContact CZ3-CZ 4.43Å
543S90.7Very high89.4Confident2 Ų221.7 Ų21.71%0.01411%0.114CC..  trans-69.4138.4164.2105.40000109.3P496 I545 H546 V549 F588P496-S543 WeakPolarHBondContact CG-O 3.35Å; S543-I545 PolarHBondContact O-N 3.13Å; S543-H546 WeakPolarHBondContact OG-CA 3.39Å; S543-H546 WeakPolarHBondContact OG-CB 3.21Å; S543-H546 PolarHBondContact OG-N 3.11Å; S543-H546 PolarHBondContact OG-O 2.84Å; S543-V549 PolarHBondContact N-O 3.23Å; S543-F588 VanDerWaalsContact CB-CE1 3.4Å
544P86.3Confident90.1Very high28 Ų2821 Ų2118%0.18211%0.108CC..SBendtrans-79-0.3-17831-35000114.1F588 H589P544-F588 HydrophobicContact CG-CB 4.42Å; P544-H589 VanDerWaalsContact CG-O 3.29Å; P544-H589 WeakPolarHBondContact CG-O 3.08Å
545I86.4Confident90.6Very high66 Ų6619 Ų1934%0.3389%0.094SC..SBendtrans-124.8-59.7-178-48.4-167.8000111.5S543 P547 S591 P616S543-I545 PolarHBondContact O-N 3.13Å; I545-P547 WeakPolarHBondContact O-CD 3.34Å; I545-S591 WeakPolarHBondContact CD1-O 3.38Å; I545-P616 HydrophobicContact CG2-CG 4.05Å
546H85.7Confident90.6Very high0 Ų018.1 Ų18.10%09%0.09CC..  trans-78.1112.9-178.9-179.4-52.5000110.4S543 A548 V549 N563 M613 P616 E620S543-H546 WeakPolarHBondContact OG-CA 3.39Å; S543-H546 WeakPolarHBondContact OG-CB 3.21Å; S543-H546 PolarHBondContact OG-N 3.11Å; S543-H546 PolarHBondContact OG-O 2.84Å; H546-A548 PolarHBondContact ND1-N 3.39Å; H546-A548 PolarHBondContact O-N 2.7Å; H546-V549 HydrophobicContact CB-CB 4.3Å; H546-V549 WeakPolarHBondContact CE1-CG2 3.42Å; H546-V549 VanDerWaalsContact ND1-CG2 3.34Å; H546-V549 WeakPolarHBondContact ND1-CG2 3.41Å; H546-V549 PolarHBondContact ND1-N 2.78Å; H546-V549 PolarHBondContact O-N 3.12Å; H546-N563 PolarHBondContact CE1-ND2 2.95Å; H546-N563 PolarHBondContact CE1-OD1 3.2Å; H546-N563 PolarHBondContact NE2-ND2 2.81Å; H546-M613 WeakPolarHBondContact CB-O 3.31Å; H546-M613 PolarHBondContact CD2-O 2.98Å; H546-M613 VanDerWaalsContact CD2-O 3.26Å; H546-P616 HydrophobicContact CB-CB 4.3Å; H546-E620 IonicContact CD2-OE2 2.69Å; H546-E620 PolarHBondContact CD2-OE2 3.21Å; H546-E620 IonicContact CE1-OE2 3.41Å; H546-E620 PolarHBondContact CE1-OE2 3.31Å; H546-E620 IonicContact CG-OE2 3.23Å; H546-E620 IonicContact ND1-OE2 3.32Å; H546-E620 IonicContact NE2-OE2 3.95Å; H546-E620 PolarHBondContact NE2-OE2 3.41Å; H546-E620 VanDerWaalsContact NE2-OE2 3.09Å
547P85Confident90.4Very high8 Ų813.2 Ų13.25%0.0527%0.071CC..THydrogen-bonded Turntrans-70.4-26.8-165.527.6-35.2000113.8H495 W542 I545 W621 F624H495-P547 PolarHBondContact CD2-O 2.83Å; H495-P547 PolarHBondContact NE2-O 3.04Å; W542-P547 WeakPolarHBondContact CZ3-O 3.23Å; I545-P547 WeakPolarHBondContact O-CD 3.34Å; P547-W621 HydrophobicContact CG-CB 4.49Å; P547-W621 HydrophobicContact CG-CG 4.18Å; P547-F624 HydrophobicContact CB-CD1 4.14Å; P547-F624 HydrophobicContact CB-CE1 4.49Å
548A87.2Confident90.4Very high0 Ų015.9 Ų15.90%08%0.081CC..THydrogen-bonded Turntrans-94.37.4-179.300000114.6H546 N563 L564 N565 F624H546-A548 PolarHBondContact ND1-N 3.39Å; H546-A548 PolarHBondContact O-N 2.7Å; A548-N563 WeakPolarHBondContact O-CA 3.29Å; A548-L564 HydrophobicContact CB-CB 4.2Å; A548-L564 PolarHBondContact O-N 2.84Å; A548-N565 HydrophobicContact CB-CB 4.19Å; A548-N565 VanDerWaalsContact CB-CG 3.45Å; A548-N565 WeakPolarHBondContact CB-OD1 3.38Å; A548-F624 HydrophobicContact CB-CB 4.25Å; A548-F624 HydrophobicContact CB-CD2 3.48Å; A548-F624 VanDerWaalsContact CB-CD2 3.48Å; A548-F624 HydrophobicContact CB-CE2 4.04Å; A548-F624 HydrophobicContact CB-CG 4.04Å
549V90.8Very high90.4Very high0 Ų013.4 Ų13.40%07%0.07CC..EExtended strand (participates in β ladder)trans-112.8133.2-175.3163.80000112.8S543 H546 W562 N563 F588 M613S543-V549 PolarHBondContact N-O 3.23Å; H546-V549 HydrophobicContact CB-CB 4.3Å; H546-V549 WeakPolarHBondContact CE1-CG2 3.42Å; H546-V549 VanDerWaalsContact ND1-CG2 3.34Å; H546-V549 WeakPolarHBondContact ND1-CG2 3.41Å; H546-V549 PolarHBondContact ND1-N 2.78Å; H546-V549 PolarHBondContact O-N 3.12Å; V549-W562 VanDerWaalsContact CA-O 3.26Å; V549-W562 WeakPolarHBondContact CA-O 3.3Å; V549-W562 WeakPolarHBondContact CG2-O 3.44Å; V549-N563 HydrophobicContact CG2-CB 3.75Å; V549-F588 HydrophobicContact CG1-CE1 4.27Å; V549-F588 HydrophobicContact CG1-CZ 4.15Å; V549-M613 HydrophobicContact CG2-CE 4.26Å
550F93.4Very high90.4Very high0 Ų012.7 Ų12.70%07%0.066CC..EExtended strand (participates in β ladder)trans-141.9158.1170.663.9-86.1000110.9L508 F530 H541 W542 T552 W562 L564L508-F550 HydrophobicContact CD1-CB 3.65Å; L508-F550 HydrophobicContact CD1-CD1 3.87Å; L508-F550 HydrophobicContact CD1-CD2 3.5Å; L508-F550 VanDerWaalsContact CD1-CD2 3.5Å; L508-F550 HydrophobicContact CD1-CE1 4.37Å; L508-F550 HydrophobicContact CD1-CE2 4.03Å; L508-F550 HydrophobicContact CD1-CG 3.41Å; L508-F550 VanDerWaalsContact CD1-CG 3.41Å; L508-F550 HydrophobicContact CD1-CZ 4.44Å; L508-F550 HydrophobicContact CD2-CE2 4.43Å; L508-F550 HydrophobicContact CD2-CZ 4.38Å; F530-F550 HydrophobicContact CD2-CE2 4.47Å; F530-F550 AromaticContact CD2-CZ 3.91Å; F530-F550 HydrophobicContact CD2-CZ 3.91Å; F530-F550 HydrophobicContact CE2-CE1 4.24Å; F530-F550 AromaticContact CE2-CZ 3.64Å; F530-F550 HydrophobicContact CE2-CZ 3.64Å; F530-F550 HydrophobicContact CG-CZ 4.47Å; F530-F550 HydrophobicContact CZ-CE1 4.3Å; F530-F550 AromaticContact CZ-CZ 4Å; F530-F550 HydrophobicContact CZ-CZ 4Å; H541-F550 WeakPolarHBondContact O-CA 3.19Å; H541-F550 WeakPolarHBondContact O-CB 3.48Å; W542-F550 HydrophobicContact CD2-CB 4.16Å; W542-F550 HydrophobicContact CE3-CB 3.95Å; W542-F550 HydrophobicContact CE3-CD1 4.31Å; W542-F550 HydrophobicContact CH2-CD1 4.09Å; W542-F550 HydrophobicContact CZ3-CB 4.38Å; W542-F550 AromaticContact CZ3-CD1 3.88Å; W542-F550 HydrophobicContact CZ3-CD1 3.88Å; F550-T552 HydrophobicContact CD2-CG2 3.74Å; F550-T552 HydrophobicContact CE2-CG2 3.55Å; F550-W562 HydrophobicContact CD1-CB 3.88Å; F550-W562 HydrophobicContact CD2-CB 4.16Å; F550-W562 AromaticContact CD2-CD1 3.8Å; F550-W562 HydrophobicContact CD2-CG 4.13Å; F550-W562 HydrophobicContact CE1-CB 3.48Å; F550-W562 VanDerWaalsContact CE1-CB 3.48Å; F550-W562 HydrophobicContact CE1-CG 4.04Å; F550-W562 HydrophobicContact CE2-CB 3.8Å; F550-W562 AromaticContact CE2-CD1 3.36Å; F550-W562 HydrophobicContact CE2-CD2 4.17Å; F550-W562 AromaticContact CE2-CG 3.49Å; F550-W562 HydrophobicContact CE2-CG 3.49Å; F550-W562 VanDerWaalsContact CE2-CG 3.49Å; F550-W562 AromaticContact CE2-NE1 3.95Å; F550-W562 HydrophobicContact CG-CB 4.2Å; F550-W562 HydrophobicContact CZ-CB 3.44Å; F550-W562 VanDerWaalsContact CZ-CB 3.44Å; F550-W562 AromaticContact CZ-CD1 3.83Å; F550-W562 AromaticContact CZ-CD2 3.94Å; F550-W562 HydrophobicContact CZ-CD2 3.94Å; F550-W562 AromaticContact CZ-CG 3.43Å; F550-W562 HydrophobicContact CZ-CG 3.43Å; F550-W562 VanDerWaalsContact CZ-CG 3.43Å; F550-W562 PolarHBondContact N-O 2.79Å; F550-W562 PolarHBondContact O-N 2.95Å; F550-L564 HydrophobicContact CD1-CD1 4.38Å; F550-L564 HydrophobicContact CE1-CD1 3.86Å; F550-L564 HydrophobicContact CE1-CD2 4Å; F550-L564 HydrophobicContact CE1-CG 3.86Å
551A93.7Very high90.3Very high0 Ų012.6 Ų12.60%07%0.066CC..EExtended strand (participates in β ladder)trans-102.9148.3170.800000110.1A540 H541 L559 D560 L561 F588 I595A540-A551 CarbonylContact C-O 3.47Å; A540-A551 WeakPolarHBondContact CA-O 3.32Å; A540-A551 VanDerWaalsContact CB-O 3.22Å; A540-A551 WeakPolarHBondContact CB-O 3.39Å; H541-A551 PolarHBondContact N-O 2.76Å; H541-A551 VanDerWaalsContact N-O 3.11Å; H541-A551 PolarHBondContact O-N 3.43Å; A551-L559 HydrophobicContact CB-CD1 3.87Å; A551-D560 CarbonylContact C-O 3.6Å; A551-D560 WeakPolarHBondContact CA-O 3.5Å; A551-L561 HydrophobicContact CB-CD2 3.48Å; A551-L561 VanDerWaalsContact CB-CD2 3.48Å; A551-F588 HydrophobicContact CB-CE2 3.51Å; A551-F588 HydrophobicContact CB-CZ 3.95Å; A551-I595 HydrophobicContact CB-CD1 4.23Å
552T94.2Very high90.2Very high3 Ų310.7 Ų10.72%0.0186%0.057CC..EExtended strand (participates in β ladder)trans-128.1146.5167.259.40000109.3V516 A540 F550 D560 W562V516-T552 HydrophobicContact CB-CG2 4.44Å; V516-T552 HydrophobicContact CG1-CG2 4.24Å; V516-T552 HydrophobicContact CG2-CG2 3.84Å; A540-T552 HydrophobicContact CB-CG2 3.94Å; F550-T552 HydrophobicContact CD2-CG2 3.74Å; F550-T552 HydrophobicContact CE2-CG2 3.55Å; T552-D560 PolarHBondContact N-O 3.19Å; T552-D560 PolarHBondContact O-N 3.26Å; T552-D560 WeakPolarHBondContact OG1-CB 3.43Å; T552-W562 PolarHBondContact OG1-NE1 2.76Å
553V93.3Very high90.1Very high0 Ų010.7 Ų10.70%06%0.057CC..EExtended strand (participates in β ladder)trans-134.4124-171.9166.80000112.2V537 F538 D539 L559 L583 C586 I597V537-V553 WeakPolarHBondContact CA-O 3.29Å; F538-V553 PolarHBondContact N-O 2.86Å; D539-V553 PolarHBondContact O-N 2.91Å; V553-L559 HydrophobicContact CG2-CD1 3.95Å; V553-L583 HydrophobicContact CG1-CB 3.17Å; V553-L583 HydrophobicContact CG1-CD1 4.09Å; V553-L583 HydrophobicContact CG1-CG 4.27Å; V553-L583 WeakPolarHBondContact CG1-O 3.45Å; V553-C586 HydrophobicContact CB-CB 4.37Å; V553-C586 HydrophobicContact CG2-CB 3.6Å; V553-I597 HydrophobicContact CG1-CG2 4.36Å; V553-I597 HydrophobicContact CG2-CD1 4.26Å; V553-I597 HydrophobicContact CG2-CG2 4.46Å
554D91.8Very high89.9Confident0 Ų010.9 Ų10.90%06%0.057CC..EExtended strand (participates in β ladder)trans-102.5153.1-174-62.10.7000112.1Y536 T556 G557 R558Y536-D554 WeakPolarHBondContact O-CA 3.45Å; D554-T556 PolarHBondContact O-N 3.1Å; D554-T556 VanDerWaalsContact O-N 3.07Å; D554-G557 PolarHBondContact O-N 3.3Å; D554-R558 HydrophobicContact CB-CB 4.15Å; D554-R558 PolarHBondContact N-O 2.78Å; D554-R558 VanDerWaalsContact N-O 3.14Å
555C88.7Confident89.9Confident22 Ų2211.1 Ų11.115%0.1496%0.057CC..THydrogen-bonded Turntrans-58.9-16.2169.872.90000114.8D535 Y536 F538 G557 S582D535-C555 WeakPolarHBondContact CB-SG 3.39Å; D535-C555 PolarHBondContact OD1-SG 2.67Å; Y536-C555 PolarHBondContact O-N 2.9Å; F538-C555 HydrophobicContact CD2-CB 3.99Å; F538-C555 HydrophobicContact CE2-CB 3.39Å; F538-C555 HydrophobicContact CZ-CB 4.26Å; C555-G557 VanDerWaalsContact C-N 3.3Å; C555-G557 PolarHBondContact O-N 3Å; C555-S582 WeakPolarHBondContact O-CA 3.46Å
556T88.5Confident89.7Confident30 Ų3013.4 Ų13.418%0.1847%0.067CC..THydrogen-bonded Turntrans-90.619.6-17763.10000114.2D535 D554 R558D535-T556 HydrophobicContact CB-CG2 3.74Å; D535-T556 WeakPolarHBondContact OD2-CG2 3.3Å; D554-T556 PolarHBondContact O-N 3.1Å; D554-T556 VanDerWaalsContact O-N 3.07Å; T556-R558 PolarHBondContact OG1-NE 2.73Å
557G87.1Confident89.6Confident0 Ų017.8 Ų17.80%09%0.09CC..THydrogen-bonded Turntrans75.725.9-178.900000114.2D554 C555 V576 I577 P581 L583D554-G557 PolarHBondContact O-N 3.3Å; C555-G557 VanDerWaalsContact C-N 3.3Å; C555-G557 PolarHBondContact O-N 3Å; G557-V576 CarbonylContact O-C 3.13Å; G557-V576 WeakPolarHBondContact O-CA 3.33Å; G557-I577 PolarHBondContact O-N 2.67Å; G557-P581 WeakPolarHBondContact CA-O 3.38Å; G557-P581 PolarHBondContact N-O 3.08Å; G557-L583 VanDerWaalsContact C-CD1 3.47Å
558R90.6Very high89.5Confident57 Ų5719.3 Ų19.322%0.21510%0.101CC..EExtended strand (participates in β ladder)trans-107.2136.2-177.3-55.3-175.8-167.8154.913112.7S534 D554 T556 T575 V576S534-R558 PolarHBondContact OG-NH1 2.83Å; S534-R558 PolarHBondContact OG-NH2 3.27Å; S534-R558 VanDerWaalsContact OG-NH2 3.11Å; D554-R558 HydrophobicContact CB-CB 4.15Å; D554-R558 PolarHBondContact N-O 2.78Å; D554-R558 VanDerWaalsContact N-O 3.14Å; T556-R558 PolarHBondContact OG1-NE 2.73Å; R558-T575 WeakPolarHBondContact CA-O 3.22Å; R558-V576 HydrophobicContact CG-CG2 4.32Å
559L91.7Very high89.3Confident0 Ų025.4 Ų25.40%013%0.129CC..EExtended strand (participates in β ladder)trans-108.6117.2162168.864.6000107.9A551 V553 L561 T575 I597 F607A551-L559 HydrophobicContact CB-CD1 3.87Å; V553-L559 HydrophobicContact CG2-CD1 3.95Å; L559-L561 HydrophobicContact CD1-CD2 3.73Å; L559-L561 HydrophobicContact CD2-CD2 4.39Å; L559-L561 HydrophobicContact CG-CD2 4.11Å; L559-L561 HydrophobicContact CG-CG 4.43Å; L559-T575 PolarHBondContact N-O 2.67Å; L559-T575 PolarHBondContact O-N 3.11Å; L559-I597 HydrophobicContact CB-CD1 3.89Å; L559-I597 HydrophobicContact CD1-CD1 3.63Å; L559-I597 HydrophobicContact CD2-CD1 3.68Å; L559-I597 HydrophobicContact CG-CD1 3.9Å; L559-F607 HydrophobicContact CD2-CD2 4.12Å; L559-F607 HydrophobicContact CD2-CG 4.12Å
560D92.5Very high89.2Confident1 Ų128.6 Ų28.61%0.00515%0.149CC..EExtended strand (participates in β ladder)trans-108.6126.9170.9-77.8-8.8000109.6A551 T552 P571 V573 R574A551-D560 CarbonylContact C-O 3.6Å; A551-D560 WeakPolarHBondContact CA-O 3.5Å; T552-D560 PolarHBondContact N-O 3.19Å; T552-D560 PolarHBondContact O-N 3.26Å; T552-D560 WeakPolarHBondContact OG1-CB 3.43Å; D560-P571 HydrophobicContact CB-CB 3.94Å; D560-P571 HydrophobicContact CB-CG 4.24Å; D560-V573 CarbonylContact C-O 3.59Å; D560-V573 WeakPolarHBondContact CA-O 3.31Å; D560-R574 WeakPolarHBondContact OD1-CA 3.47Å; D560-R574 WeakPolarHBondContact OD1-CB 3.45Å; D560-R574 WeakPolarHBondContact OD1-CD 3.32Å; D560-R574 WeakPolarHBondContact OD1-CG 3.37Å; D560-R574 IonicContact OD1-CZ 3.09Å; D560-R574 IonicContact OD1-NE 3.57Å; D560-R574 PolarHBondContact OD1-NE 2.86Å; D560-R574 IonicContact OD1-NH2 3.86Å; D560-R574 IonicContact OD2-CZ 3.69Å; D560-R574 VanDerWaalsContact OD2-CZ 3.28Å; D560-R574 IonicContact OD2-NE 3.32Å; D560-R574 PolarHBondContact OD2-NE 3.37Å; D560-R574 VanDerWaalsContact OD2-NE 3.13Å; D560-R574 IonicContact OD2-NH2 3.2Å; D560-R574 PolarHBondContact OD2-NH2 2.92Å
561L92.1Very high88.9Confident0 Ų029.3 Ų29.30%015%0.153CC..EExtended strand (participates in β ladder)trans-106.2126173.6-59.6-169.3000110.3V275 A551 L559 P571 S572 V573 F588 I595 L609 M613V275-L561 HydrophobicContact CG2-CD1 3.31Å; V275-L561 HydrophobicContact CG2-CG 4.23Å; A551-L561 HydrophobicContact CB-CD2 3.48Å; A551-L561 VanDerWaalsContact CB-CD2 3.48Å; L559-L561 HydrophobicContact CD1-CD2 3.73Å; L559-L561 HydrophobicContact CD2-CD2 4.39Å; L559-L561 HydrophobicContact CG-CD2 4.11Å; L559-L561 HydrophobicContact CG-CG 4.43Å; L561-P571 CarbonylContact O-C 3.53Å; L561-S572 PolarHBondContact O-N 2.88Å; L561-V573 HydrophobicContact CB-CB 4.12Å; L561-V573 HydrophobicContact CB-CG2 4.34Å; L561-V573 HydrophobicContact CG-CB 4.46Å; L561-V573 PolarHBondContact N-O 3.5Å; L561-V573 PolarHBondContact O-N 3.23Å; L561-V573 VanDerWaalsContact O-N 3.12Å; L561-F588 HydrophobicContact CD2-CZ 4.5Å; L561-I595 HydrophobicContact CD1-CD1 4.32Å; L561-I595 HydrophobicContact CD2-CD1 3.62Å; L561-L609 HydrophobicContact CD1-CD2 3.62Å; L561-M613 HydrophobicContact CB-CE 4.26Å; L561-M613 HydrophobicContact CD1-CE 4.43Å
562W91.6Very high88.5Confident4 Ų430.7 Ų30.72%0.01516%0.163CC..EExtended strand (participates in β ladder)trans-103.7139.4-178.5-60.379.9000109.5F530 E532 V549 F550 T552 P571F530-W562 HydrophobicContact CB-CH2 4Å; F530-W562 HydrophobicContact CB-CZ2 4.31Å; F530-W562 HydrophobicContact CB-CZ3 4.29Å; F530-W562 HydrophobicContact CD1-CE3 4.18Å; F530-W562 AromaticContact CD1-CZ3 3.95Å; F530-W562 HydrophobicContact CD1-CZ3 3.95Å; F530-W562 HydrophobicContact CG-CZ3 4.39Å; E532-W562 HydrophobicContact CB-CH2 4.1Å; V549-W562 VanDerWaalsContact CA-O 3.26Å; V549-W562 WeakPolarHBondContact CA-O 3.3Å; V549-W562 WeakPolarHBondContact CG2-O 3.44Å; F550-W562 HydrophobicContact CD1-CB 3.88Å; F550-W562 HydrophobicContact CD2-CB 4.16Å; F550-W562 AromaticContact CD2-CD1 3.8Å; F550-W562 HydrophobicContact CD2-CG 4.13Å; F550-W562 HydrophobicContact CE1-CB 3.48Å; F550-W562 VanDerWaalsContact CE1-CB 3.48Å; F550-W562 HydrophobicContact CE1-CG 4.04Å; F550-W562 HydrophobicContact CE2-CB 3.8Å; F550-W562 AromaticContact CE2-CD1 3.36Å; F550-W562 HydrophobicContact CE2-CD2 4.17Å; F550-W562 AromaticContact CE2-CG 3.49Å; F550-W562 HydrophobicContact CE2-CG 3.49Å; F550-W562 VanDerWaalsContact CE2-CG 3.49Å; F550-W562 AromaticContact CE2-NE1 3.95Å; F550-W562 HydrophobicContact CG-CB 4.2Å; F550-W562 HydrophobicContact CZ-CB 3.44Å; F550-W562 VanDerWaalsContact CZ-CB 3.44Å; F550-W562 AromaticContact CZ-CD1 3.83Å; F550-W562 AromaticContact CZ-CD2 3.94Å; F550-W562 HydrophobicContact CZ-CD2 3.94Å; F550-W562 AromaticContact CZ-CG 3.43Å; F550-W562 HydrophobicContact CZ-CG 3.43Å; F550-W562 VanDerWaalsContact CZ-CG 3.43Å; F550-W562 PolarHBondContact N-O 2.79Å; F550-W562 PolarHBondContact O-N 2.95Å; T552-W562 PolarHBondContact OG1-NE1 2.76Å; W562-P571 HydrophobicContact CD2-CB 3.96Å; W562-P571 HydrophobicContact CE3-CB 4.33Å; W562-P571 HydrophobicContact CG-CB 4.37Å; W562-P571 HydrophobicContact CH2-CB 4.49Å; W562-P571 HydrophobicContact CH2-CG 4.41Å; W562-P571 HydrophobicContact CZ2-CB 4.13Å; W562-P571 HydrophobicContact CZ2-CG 4.22Å
563N89.8Confident88.2Confident4 Ų431.6 Ų31.62%0.02117%0.168CC..EExtended strand (participates in β ladder)trans-128.8101.2167.1-170.3-24.1000109H546 A548 V549 N565 Q566 N567 S572H546-N563 PolarHBondContact CE1-ND2 2.95Å; H546-N563 PolarHBondContact CE1-OD1 3.2Å; H546-N563 PolarHBondContact NE2-ND2 2.81Å; A548-N563 WeakPolarHBondContact O-CA 3.29Å; V549-N563 HydrophobicContact CG2-CB 3.75Å; N563-N565 PolarHBondContact O-N 3.01Å; N563-N565 VanDerWaalsContact O-N 3.11Å; N563-N565 WeakPolarHBondContact OD1-CB 3.49Å; N563-N565 PolarHBondContact OD1-N 3Å; N563-N565 VanDerWaalsContact OD1-N 3.16Å; N563-Q566 HydrophobicContact CB-CB 4.44Å; N563-Q566 HydrophobicContact CB-CG 4.28Å; N563-Q566 PolarHBondContact O-N 2.92Å; N563-N567 PolarHBondContact O-N 3.38Å; N563-N567 VanDerWaalsContact O-N 3.11Å; N563-S572 WeakPolarHBondContact CB-OG 3.34Å; N563-S572 PolarHBondContact N-OG 2.81Å
564L87.2Confident88Confident5 Ų536.3 Ų36.33%0.02619%0.186CC..THydrogen-bonded Turntrans-66.6-11.9-174.2-63.1174.7000113.9L518 F530 W542 A548 F550 F624L518-L564 HydrophobicContact CD2-CD1 4.29Å; F530-L564 HydrophobicContact CE1-CD2 3.67Å; F530-L564 HydrophobicContact CZ-CD2 3.64Å; W542-L564 HydrophobicContact CH2-CD1 3.96Å; W542-L564 HydrophobicContact CZ3-CD1 4.41Å; A548-L564 HydrophobicContact CB-CB 4.2Å; A548-L564 PolarHBondContact O-N 2.84Å; F550-L564 HydrophobicContact CD1-CD1 4.38Å; F550-L564 HydrophobicContact CE1-CD1 3.86Å; F550-L564 HydrophobicContact CE1-CD2 4Å; F550-L564 HydrophobicContact CE1-CG 3.86Å; L564-F624 HydrophobicContact CB-CD2 4.49Å; L564-F624 HydrophobicContact CB-CE2 4.33Å; L564-F624 HydrophobicContact CD1-CE2 3.94Å
565N86.1Confident87.9Confident34 Ų3437.9 Ų37.918%0.18220%0.196CC..THydrogen-bonded Turntrans-83.5-15.9171.3-71-9.3000112.9A548 N563 E620 F624A548-N565 HydrophobicContact CB-CB 4.19Å; A548-N565 VanDerWaalsContact CB-CG 3.45Å; A548-N565 WeakPolarHBondContact CB-OD1 3.38Å; N563-N565 PolarHBondContact O-N 3.01Å; N563-N565 VanDerWaalsContact O-N 3.11Å; N563-N565 WeakPolarHBondContact OD1-CB 3.49Å; N563-N565 PolarHBondContact OD1-N 3Å; N563-N565 VanDerWaalsContact OD1-N 3.16Å; N565-E620 PolarHBondContact ND2-O 3.1Å; N565-F624 WeakPolarHBondContact OD1-CA 3.15Å; N565-F624 WeakPolarHBondContact OD1-CB 3.41Å; N565-F624 PolarHBondContact OD1-N 3.37Å
566Q83.1Confident87.9Confident114 Ų11440.1 Ų40.153%0.53321%0.209SC..THydrogen-bonded Turntrans-104.5-52.9-179.9-61-171.718.100112.1N563N563-Q566 HydrophobicContact CB-CB 4.44Å; N563-Q566 HydrophobicContact CB-CG 4.28Å; N563-Q566 PolarHBondContact O-N 2.92Å
567N83.3Confident87.9Confident92 Ų9238.8 Ų38.849%0.49220%0.2SC..  trans-148.4134.1175.1-64.2-81.2000109.5N563N563-N567 PolarHBondContact O-N 3.38Å; N563-N567 VanDerWaalsContact O-N 3.11Å
568S83.4Confident87.6Confident40 Ų4044 Ų4428%0.2823%0.234SC..SBendtrans-92.2-28.9170.551.30000113.2F530F530-S568 WeakPolarHBondContact CD1-O 3.41Å; F530-S568 WeakPolarHBondContact CE1-O 3.41Å
569E82.5Confident87.1Confident128 Ų12845 Ų4560%0.59826%0.262SS*.SBendtrans-78.5-20.7-177.8-68.6-172.6154.400114R6R6-E569 IonicContact CZ-OE1 3.54Å; R6-E569 IonicContact NH1-OE1 3.69Å; R6-E569 VanDerWaalsContact NH2-CD 3.3Å; R6-E569 IonicContact NH2-OE1 3.01Å; R6-E569 PolarHBondContact NH2-OE1 3.07Å; R6-E569 IonicContact NH2-OE2 3.73Å; R6-E569 PolarHBondContact NH2-OE2 3.41Å
570V87.6Confident86.8Confident67 Ų6751.1 Ų51.141%0.40629%0.291SS..SBendtrans-144.8137.9-166.6-179.70000111.1E532E532-V570 WeakPolarHBondContact OE2-CA 3.45Å
571P87.3Confident86.5Confident15 Ų1551.9 Ų51.910%0.09730%0.295CS..  trans-66.2142.7176.527.6-32.7000111.5E532 D560 L561 W562E532-P571 VanDerWaalsContact OE2-CD 3.26Å; E532-P571 WeakPolarHBondContact OE2-CD 3.16Å; D560-P571 HydrophobicContact CB-CB 3.94Å; D560-P571 HydrophobicContact CB-CG 4.24Å; L561-P571 CarbonylContact O-C 3.53Å; W562-P571 HydrophobicContact CD2-CB 3.96Å; W562-P571 HydrophobicContact CE3-CB 4.33Å; W562-P571 HydrophobicContact CG-CB 4.37Å; W562-P571 HydrophobicContact CH2-CB 4.49Å; W562-P571 HydrophobicContact CH2-CG 4.41Å; W562-P571 HydrophobicContact CZ2-CB 4.13Å; W562-P571 HydrophobicContact CZ2-CG 4.22Å
572S86.7Confident86.5Confident29 Ų2953.9 Ų53.920%0.20331%0.309CS..SBendtrans-76.9-25.8-178.8-54.80000112.7L561 N563L561-S572 PolarHBondContact O-N 2.88Å; N563-S572 WeakPolarHBondContact CB-OG 3.34Å; N563-S572 PolarHBondContact N-OG 2.81Å
573V87.2Confident86.5Confident21 Ų2153.7 Ų53.713%0.12731%0.309CS..EExtended strand (participates in β ladder)trans-137.4137.2170.1-163.50000109.2L274 V275 D560 L561 M613L274-V573 HydrophobicContact CB-CG2 3.55Å; L274-V573 HydrophobicContact CD1-CG2 3.81Å; L274-V573 HydrophobicContact CG-CG2 4.34Å; V275-V573 HydrophobicContact CB-CG1 4.2Å; V275-V573 HydrophobicContact CG2-CB 4.17Å; V275-V573 HydrophobicContact CG2-CG1 3.79Å; V275-V573 HydrophobicContact CG2-CG2 4.19Å; D560-V573 CarbonylContact C-O 3.59Å; D560-V573 WeakPolarHBondContact CA-O 3.31Å; L561-V573 HydrophobicContact CB-CB 4.12Å; L561-V573 HydrophobicContact CB-CG2 4.34Å; L561-V573 HydrophobicContact CG-CB 4.46Å; L561-V573 PolarHBondContact N-O 3.5Å; L561-V573 PolarHBondContact O-N 3.23Å; L561-V573 VanDerWaalsContact O-N 3.12Å; V573-M613 HydrophobicContact CG2-CE 4.27Å; V573-M613 HydrophobicContact CG2-SD 3.88Å
574R89.3Confident86.6Confident100 Ų10054.8 Ų54.838%0.37732%0.315SS..EExtended strand (participates in β ladder)trans-124.1118.1167.7170.7163.9-67.4140.9-4.2109E532 D560E532-R574 IonicContact OE1-CZ 3.31Å; E532-R574 IonicContact OE1-NH1 3.71Å; E532-R574 PolarHBondContact OE1-NH1 3.49Å; E532-R574 IonicContact OE1-NH2 3.45Å; E532-R574 PolarHBondContact OE1-NH2 3.1Å; D560-R574 WeakPolarHBondContact OD1-CA 3.47Å; D560-R574 WeakPolarHBondContact OD1-CB 3.45Å; D560-R574 WeakPolarHBondContact OD1-CD 3.32Å; D560-R574 WeakPolarHBondContact OD1-CG 3.37Å; D560-R574 IonicContact OD1-CZ 3.09Å; D560-R574 IonicContact OD1-NE 3.57Å; D560-R574 PolarHBondContact OD1-NE 2.86Å; D560-R574 IonicContact OD1-NH2 3.86Å; D560-R574 IonicContact OD2-CZ 3.69Å; D560-R574 VanDerWaalsContact OD2-CZ 3.28Å; D560-R574 IonicContact OD2-NE 3.32Å; D560-R574 PolarHBondContact OD2-NE 3.37Å; D560-R574 VanDerWaalsContact OD2-NE 3.13Å; D560-R574 IonicContact OD2-NH2 3.2Å; D560-R574 PolarHBondContact OD2-NH2 2.92Å
575T88.9Confident86.8Confident32 Ų3257 Ų5720%0.19632%0.324CS..EExtended strand (participates in β ladder)trans-118.7131.5-179.2-60.80000109R558 L559 F607R558-T575 WeakPolarHBondContact CA-O 3.22Å; L559-T575 PolarHBondContact N-O 2.67Å; L559-T575 PolarHBondContact O-N 3.11Å; T575-F607 HydrophobicContact CG2-CD1 4.5Å; T575-F607 HydrophobicContact CG2-CE1 3.78Å; T575-F607 HydrophobicContact CG2-CZ 4.33Å
576V89.5Confident87.2Confident70 Ų7055.4 Ų55.442%0.42432%0.316SS..EExtended strand (participates in β ladder)trans-111.7125.5178.2-169.10000109G557 R558 Q580G557-V576 CarbonylContact O-C 3.13Å; G557-V576 WeakPolarHBondContact O-CA 3.33Å; R558-V576 HydrophobicContact CG-CG2 4.32Å; V576-Q580 HydrophobicContact CG1-CG 4.07Å
577I87.4Confident87.7Confident2 Ų253.7 Ų53.71%0.0130%0.304CS..  trans-75.9131.2-177.6-55.6-159.2000109.6G557 G579 Q580 P581 L583 H605 F607G557-I577 PolarHBondContact O-N 2.67Å; I577-G579 PolarHBondContact O-N 2.9Å; I577-Q580 PolarHBondContact O-N 2.83Å; I577-P581 HydrophobicContact CG2-CG 4.24Å; I577-L583 HydrophobicContact CD1-CD1 3.78Å; I577-L583 HydrophobicContact CD1-CD2 3.87Å; I577-L583 HydrophobicContact CD1-CG 4.49Å; I577-L583 HydrophobicContact CG1-CD1 4.13Å; I577-H605 HydrophobicContact CD1-CB 4.13Å; I577-F607 HydrophobicContact CD1-CE2 3.69Å; I577-F607 HydrophobicContact CD1-CZ 3.74Å; I577-F607 HydrophobicContact CG1-CE2 4.37Å; I577-F607 HydrophobicContact CG1-CZ 3.95Å
578P82.2Confident88.2Confident110 Ų11049.6 Ų49.671%0.71428%0.282SS*.THydrogen-bonded Turntrans-62124.7-178.825-34.4000111.1
579G79.9Confident88.6Confident77 Ų7748.3 Ų48.379%0.79427%0.272SS*.THydrogen-bonded Turntrans102.1-12.5-173.500000114.5I577 P581I577-G579 PolarHBondContact O-N 2.9Å; G579-P581 VanDerWaalsContact C-CD 3.48Å
580Q84.6Confident88.8Confident129 Ų12945.2 Ų45.260%0.60327%0.265SS*.  trans49.449.2179.6-61.2-179.9-51.400114.6V576 I577V576-Q580 HydrophobicContact CG1-CG 4.07Å; I577-Q580 PolarHBondContact O-N 2.83Å
581P87.5Confident88.7Confident16 Ų1644 Ų4410%0.10426%0.259CS..PPolyproline II helixtrans-70156.9175.933.9-36.8000111.3G557 I577 G579 L583 D599 D600G557-P581 WeakPolarHBondContact CA-O 3.38Å; G557-P581 PolarHBondContact N-O 3.08Å; I577-P581 HydrophobicContact CG2-CG 4.24Å; G579-P581 VanDerWaalsContact C-CD 3.48Å; P581-L583 HydrophobicContact CG-CD2 4.07Å; P581-L583 PolarHBondContact O-N 2.94Å; P581-D599 HydrophobicContact CB-CB 4.03Å; P581-D599 HydrophobicContact CG-CB 4.09Å; P581-D600 VanDerWaalsContact CB-OD1 3.28Å; P581-D600 WeakPolarHBondContact CB-OD1 3.46Å
582S90.6Very high88.6Confident42 Ų4243.4 Ų43.429%0.29426%0.255SS..PPolyproline II helixtrans-73.8119.5177.8-33.70000110C555 N584 D599 D600C555-S582 WeakPolarHBondContact O-CA 3.46Å; S582-N584 PolarHBondContact O-ND2 2.91Å; S582-D599 CarbonylContact O-C 3.58Å; S582-D599 VanDerWaalsContact O-C 3.3Å; S582-D599 WeakPolarHBondContact O-CA 3.34Å; S582-D600 WeakPolarHBondContact CB-OD2 3.26Å; S582-D600 PolarHBondContact N-OD1 3.38Å; S582-D600 PolarHBondContact N-OD2 3.07Å; S582-D600 PolarHBondContact O-N 2.85Å; S582-D600 PolarHBondContact OG-OD2 2.83Å
583L92.4Very high88.5Confident0 Ų043.9 Ų43.90%026%0.259CS..PPolyproline II helixtrans-96.2118.2-173.7-56.5177.8000110.5F538 V553 G557 I577 P581 I597 D599F538-L583 WeakPolarHBondContact CB-O 3.4Å; F538-L583 VanDerWaalsContact CD2-O 3.23Å; F538-L583 WeakPolarHBondContact CD2-O 3.29Å; V553-L583 HydrophobicContact CG1-CB 3.17Å; V553-L583 HydrophobicContact CG1-CD1 4.09Å; V553-L583 HydrophobicContact CG1-CG 4.27Å; V553-L583 WeakPolarHBondContact CG1-O 3.45Å; G557-L583 VanDerWaalsContact C-CD1 3.47Å; I577-L583 HydrophobicContact CD1-CD1 3.78Å; I577-L583 HydrophobicContact CD1-CD2 3.87Å; I577-L583 HydrophobicContact CD1-CG 4.49Å; I577-L583 HydrophobicContact CG1-CD1 4.13Å; P581-L583 HydrophobicContact CG-CD2 4.07Å; P581-L583 PolarHBondContact O-N 2.94Å; L583-I597 HydrophobicContact CB-CG2 4.14Å; L583-I597 HydrophobicContact CD1-CG2 4.14Å; L583-I597 HydrophobicContact CD2-CG2 4.09Å; L583-I597 HydrophobicContact CG-CG2 4.34Å; L583-D599 HydrophobicContact CD2-CB 3.86Å
584N91.2Very high88.7Confident28 Ų2845.3 Ų45.315%0.1526%0.264CS..  trans-95.2-34.8-166.6-70.5-63.7000113.7V292 S582 G598 D599 D600V292-N584 VanDerWaalsContact O-CB 3.28Å; V292-N584 WeakPolarHBondContact O-CB 3.31Å; S582-N584 PolarHBondContact O-ND2 2.91Å; N584-G598 PolarHBondContact N-O 2.76Å; N584-D599 VanDerWaalsContact ND2-C 3.28Å; N584-D599 PolarHBondContact ND2-O 3.22Å; N584-D600 PolarHBondContact ND2-N 2.99Å
585K92.5Very high88.9Confident50 Ų5040.6 Ų40.622%0.21725%0.246CC..EExtended strand (participates in β ladder)trans-148.3148.4-173.1-70.8-73.9148.8-89.60111.6T293 L295 F538 D539 I597 G598T293-K585 WeakPolarHBondContact O-CG 3.26Å; L295-K585 HydrophobicContact CD1-CB 4.3Å; L295-K585 HydrophobicContact CG-CB 4.33Å; F538-K585 PolarHBondContact O-NZ 2.88Å; D539-K585 WeakPolarHBondContact OD2-CA 3.49Å; D539-K585 WeakPolarHBondContact OD2-CD 2.97Å; K585-I597 WeakPolarHBondContact O-CA 3.42Å; K585-G598 PolarHBondContact O-N 3.23Å
586C93.8Very high89.1Confident2 Ų239 Ų391%0.01424%0.237CC..EExtended strand (participates in β ladder)trans-134.9141.1174.9670000111.5D539 V553 A596 I597D539-C586 PolarHBondContact OD2-N 3.4Å; V553-C586 HydrophobicContact CB-CB 4.37Å; V553-C586 HydrophobicContact CG2-CB 3.6Å; C586-A596 CarbonylContact C-O 3.57Å; C586-A596 WeakPolarHBondContact CA-O 3.24Å; C586-I597 HydrophobicContact CB-CG1 4.27Å
587R93.9Very high89.3Confident77 Ų7735.7 Ų35.729%0.29122%0.216SC..EExtended strand (participates in β ladder)trans-149.4120.6177.1-150164.7-179.6173.4-15.8113.6L295 D296 W297 A596L295-R587 HydrophobicContact CB-CB 4.24Å; L295-R587 WeakPolarHBondContact O-CD 3.22Å; L295-R587 PolarHBondContact O-NH1 2.79Å; D296-R587 VanDerWaalsContact CG-NH1 3.33Å; D296-R587 IonicContact OD1-CZ 3.61Å; D296-R587 IonicContact OD1-NE 2.73Å; D296-R587 IonicContact OD1-NH1 3.9Å; D296-R587 PolarHBondContact OD1-NH1 3.12Å; D296-R587 IonicContact OD1-NH2 2.71Å; D296-R587 PolarHBondContact OD1-NH2 3.34Å; W297-R587 PolarHBondContact NE1-O 2.78Å; R587-A596 PolarHBondContact N-O 3.48Å; R587-A596 PolarHBondContact O-N 3.17Å
588F93.3Very high89.6Confident7 Ų735.6 Ų35.63%0.03122%0.216CC..EExtended strand (participates in β ladder)trans-64.3137.2171-75.7-105.5000110.6W297 H541 W542 S543 P544 V549 A551 L561 I595 L609W297-F588 PolarHBondContact NE1-O 2.8Å; H541-F588 HydrophobicContact CB-CD2 4.12Å; H541-F588 AromaticContact ND1-CD2 3.71Å; H541-F588 WeakPolarHBondContact O-CE2 3.32Å; W542-F588 WeakPolarHBondContact O-CD2 3.48Å; S543-F588 VanDerWaalsContact CB-CE1 3.4Å; P544-F588 HydrophobicContact CG-CB 4.42Å; V549-F588 HydrophobicContact CG1-CE1 4.27Å; V549-F588 HydrophobicContact CG1-CZ 4.15Å; A551-F588 HydrophobicContact CB-CE2 3.51Å; A551-F588 HydrophobicContact CB-CZ 3.95Å; L561-F588 HydrophobicContact CD2-CZ 4.5Å; F588-I595 HydrophobicContact CD1-CD1 4.09Å; F588-I595 HydrophobicContact CD1-CG1 3.8Å; F588-I595 HydrophobicContact CD2-CD1 4.38Å; F588-I595 HydrophobicContact CD2-CG1 4.36Å; F588-I595 HydrophobicContact CE1-CD1 3.62Å; F588-I595 HydrophobicContact CE1-CG1 3.87Å; F588-I595 HydrophobicContact CE2-CD1 3.92Å; F588-I595 HydrophobicContact CE2-CG1 4.38Å; F588-I595 HydrophobicContact CG-CD1 4.46Å; F588-I595 HydrophobicContact CG-CG1 4.08Å; F588-I595 HydrophobicContact CZ-CD1 3.53Å; F588-I595 HydrophobicContact CZ-CG1 4.16Å; F588-L609 HydrophobicContact CD1-CD1 4.18Å; F588-L609 HydrophobicContact CE1-CD1 3.65Å
589H91.9Very high90.1Very high12 Ų1230.5 Ų30.56%0.05618%0.182CC..  trans-66.1154.9168.2178.9-114.3000110.8W297 P302 P544 S591 G592 H594W297-H589 HydrophobicContact CD2-CB 4.33Å; W297-H589 AromaticContact CD2-CD2 3.79Å; W297-H589 AromaticContact CE3-CD2 3.55Å; W297-H589 HydrophobicContact CH2-CB 4.2Å; W297-H589 HydrophobicContact CZ2-CB 3.78Å; W297-H589 AromaticContact CZ3-CD2 3.66Å; P302-H589 WeakPolarHBondContact CB-NE2 3.39Å; P302-H589 PolarHBondContact O-NE2 3.5Å; P302-H589 VanDerWaalsContact O-NE2 3.11Å; P544-H589 VanDerWaalsContact CG-O 3.29Å; P544-H589 WeakPolarHBondContact CG-O 3.08Å; H589-S591 PolarHBondContact CE1-OG 2.91Å; H589-S591 WeakPolarHBondContact ND1-CB 3.36Å; H589-S591 PolarHBondContact ND1-N 3.49Å; H589-S591 PolarHBondContact ND1-OG 3.38Å; H589-S591 PolarHBondContact O-N 2.87Å; H589-G592 PolarHBondContact O-N 2.88Å; H589-H594 HydrophobicContact CB-CB 3.9Å; H589-H594 WeakPolarHBondContact CB-O 3.31Å; H589-H594 PolarHBondContact N-O 3.2Å; H589-H594 AromaticContact ND1-CD2 3.85Å
590S86.6Confident90.6Very high64 Ų6429 Ų2945%0.44816%0.156SC..THydrogen-bonded Turntrans-61.7-24.9-177.459.50000114G592S590-G592 VanDerWaalsContact C-N 3.31Å
591S85.9Confident90.8Very high42 Ų4226.2 Ų26.229%0.29415%0.146SC..THydrogen-bonded Turntrans-81.2-1.7172.877.40000114.5I545 H589 S593I545-S591 WeakPolarHBondContact CD1-O 3.38Å; H589-S591 PolarHBondContact CE1-OG 2.91Å; H589-S591 WeakPolarHBondContact ND1-CB 3.36Å; H589-S591 PolarHBondContact ND1-N 3.49Å; H589-S591 PolarHBondContact ND1-OG 3.38Å; H589-S591 PolarHBondContact O-N 2.87Å; S591-S593 PolarHBondContact O-N 2.96Å; S591-S593 PolarHBondContact O-OG 3.16Å; S591-S593 VanDerWaalsContact O-OG 3.12Å; S591-S593 WeakPolarHBondContact OG-CB 3.5Å; S591-S593 PolarHBondContact OG-N 2.92Å; S591-S593 PolarHBondContact OG-OG 3.25Å
592G84.4Confident90.7Very high1 Ų125.5 Ų25.51%0.0114%0.141CC..SBendtrans68.8-20.9-172.200000115.1H589 S590 H594 L609H589-G592 PolarHBondContact O-N 2.88Å; S590-G592 VanDerWaalsContact C-N 3.31Å; G592-H594 VanDerWaalsContact C-N 3.3Å; G592-H594 PolarHBondContact O-N 3.45Å; G592-L609 WeakPolarHBondContact O-CD1 3.44Å
593S86.3Confident90.7Very high40 Ų4028.4 Ų28.428%0.2815%0.145SC..SBendtrans-70.6-15.3-172.5-31.30000115.3S591 L609S591-S593 PolarHBondContact O-N 2.96Å; S591-S593 PolarHBondContact O-OG 3.16Å; S591-S593 VanDerWaalsContact O-OG 3.12Å; S591-S593 WeakPolarHBondContact OG-CB 3.5Å; S591-S593 PolarHBondContact OG-N 2.92Å; S591-S593 PolarHBondContact OG-OG 3.25Å; S593-L609 PolarHBondContact O-N 3.4Å
594H90.1Very high90.8Very high51 Ų5128.4 Ų28.424%0.23615%0.145CC..EExtended strand (participates in β ladder)trans-137.4152.3-176.5-48.2-81.6000111.8H589 G592 M606 F607 D608H589-H594 HydrophobicContact CB-CB 3.9Å; H589-H594 WeakPolarHBondContact CB-O 3.31Å; H589-H594 PolarHBondContact N-O 3.2Å; H589-H594 AromaticContact ND1-CD2 3.85Å; G592-H594 VanDerWaalsContact C-N 3.3Å; G592-H594 PolarHBondContact O-N 3.45Å; H594-M606 HydrophobicContact CB-CG 4.49Å; H594-M606 HydrophobicContact CB-SD 3.81Å; H594-F607 CarbonylContact C-O 3.5Å; H594-F607 VanDerWaalsContact CA-O 3.22Å; H594-F607 WeakPolarHBondContact CA-O 3.42Å; H594-D608 IonicContact CE1-OD1 3.4Å; H594-D608 PolarHBondContact CE1-OD1 3.19Å; H594-D608 IonicContact CG-OD1 3.44Å; H594-D608 IonicContact ND1-OD1 3.49Å; H594-D608 PolarHBondContact ND1-OD1 3.13Å
595I93.4Very high90.8Very high0 Ų027.3 Ų27.30%014%0.139CC..EExtended strand (participates in β ladder)trans-127.8124.9172-53.8-179.9000109.2A551 L561 F588 I597 F607 L609A551-I595 HydrophobicContact CB-CD1 4.23Å; L561-I595 HydrophobicContact CD1-CD1 4.32Å; L561-I595 HydrophobicContact CD2-CD1 3.62Å; F588-I595 HydrophobicContact CD1-CD1 4.09Å; F588-I595 HydrophobicContact CD1-CG1 3.8Å; F588-I595 HydrophobicContact CD2-CD1 4.38Å; F588-I595 HydrophobicContact CD2-CG1 4.36Å; F588-I595 HydrophobicContact CE1-CD1 3.62Å; F588-I595 HydrophobicContact CE1-CG1 3.87Å; F588-I595 HydrophobicContact CE2-CD1 3.92Å; F588-I595 HydrophobicContact CE2-CG1 4.38Å; F588-I595 HydrophobicContact CG-CD1 4.46Å; F588-I595 HydrophobicContact CG-CG1 4.08Å; F588-I595 HydrophobicContact CZ-CD1 3.53Å; F588-I595 HydrophobicContact CZ-CG1 4.16Å; I595-I597 HydrophobicContact CG2-CD1 4.36Å; I595-I597 HydrophobicContact CG2-CG1 3.92Å; I595-F607 PolarHBondContact N-O 2.84Å; I595-F607 PolarHBondContact O-N 3.32Å; I595-L609 HydrophobicContact CD1-CD1 3.98Å; I595-L609 HydrophobicContact CD1-CD2 3.86Å; I595-L609 HydrophobicContact CD1-CG 4.29Å; I595-L609 HydrophobicContact CG1-CD1 4.06Å; I595-L609 HydrophobicContact CG1-CD2 4.14Å; I595-L609 HydrophobicContact CG1-CG 4.19Å
596A94.2Very high90.8Very high0 Ų025.1 Ų25.10%013%0.13CC..EExtended strand (participates in β ladder)trans-86.3136.1166.800000110.3L295 W297 L305 C586 R587 I604 M606L295-A596 HydrophobicContact CD1-CB 3.94Å; W297-A596 HydrophobicContact CZ2-CB 3.79Å; L305-A596 HydrophobicContact CD1-CB 3.8Å; L305-A596 HydrophobicContact CD2-CB 3.88Å; C586-A596 CarbonylContact C-O 3.57Å; C586-A596 WeakPolarHBondContact CA-O 3.24Å; R587-A596 PolarHBondContact N-O 3.48Å; R587-A596 PolarHBondContact O-N 3.17Å; A596-I604 HydrophobicContact CB-CG2 4.14Å; A596-M606 HydrophobicContact CB-CE 3.73Å; A596-M606 HydrophobicContact CB-SD 4.42Å
597I94.3Very high90.6Very high0 Ų025.2 Ų25.20%013%0.13CC..EExtended strand (participates in β ladder)trans-133.3126.9175.4-54.5-177.5000109.7V553 L559 L583 K585 C586 I595 I604 H605 F607V553-I597 HydrophobicContact CG1-CG2 4.36Å; V553-I597 HydrophobicContact CG2-CD1 4.26Å; V553-I597 HydrophobicContact CG2-CG2 4.46Å; L559-I597 HydrophobicContact CB-CD1 3.89Å; L559-I597 HydrophobicContact CD1-CD1 3.63Å; L559-I597 HydrophobicContact CD2-CD1 3.68Å; L559-I597 HydrophobicContact CG-CD1 3.9Å; L583-I597 HydrophobicContact CB-CG2 4.14Å; L583-I597 HydrophobicContact CD1-CG2 4.14Å; L583-I597 HydrophobicContact CD2-CG2 4.09Å; L583-I597 HydrophobicContact CG-CG2 4.34Å; K585-I597 WeakPolarHBondContact O-CA 3.42Å; C586-I597 HydrophobicContact CB-CG1 4.27Å; I595-I597 HydrophobicContact CG2-CD1 4.36Å; I595-I597 HydrophobicContact CG2-CG1 3.92Å; I597-I604 CarbonylContact O-C 3.46Å; I597-I604 VanDerWaalsContact O-CA 3.29Å; I597-I604 WeakPolarHBondContact O-CA 3.48Å; I597-H605 PolarHBondContact N-O 3.44Å; I597-H605 PolarHBondContact O-N 2.89Å; I597-F607 HydrophobicContact CD1-CD2 3.77Å; I597-F607 HydrophobicContact CD1-CE2 3.87Å; I597-F607 HydrophobicContact CG1-CD2 4.24Å; I597-F607 HydrophobicContact CG1-CE2 4.49Å
598G93.3Very high90.5Very high0 Ų023.7 Ų23.70%013%0.128CC..EExtended strand (participates in β ladder)trans-100.6132.6-179.400000111.8N584 K585N584-G598 PolarHBondContact N-O 2.76Å; K585-G598 PolarHBondContact O-N 3.23Å
599D91.9Very high90.3Very high2 Ų224.1 Ų24.11%0.01113%0.13CC..  trans-96.5-168.1179.982.4-4.9000113.3V292 P581 S582 L583 N584 N601 G602 R603 H605V292-D599 PolarHBondContact N-O 3.42Å; P581-D599 HydrophobicContact CB-CB 4.03Å; P581-D599 HydrophobicContact CG-CB 4.09Å; S582-D599 CarbonylContact O-C 3.58Å; S582-D599 VanDerWaalsContact O-C 3.3Å; S582-D599 WeakPolarHBondContact O-CA 3.34Å; L583-D599 HydrophobicContact CD2-CB 3.86Å; N584-D599 VanDerWaalsContact ND2-C 3.28Å; N584-D599 PolarHBondContact ND2-O 3.22Å; D599-N601 PolarHBondContact OD1-N 2.64Å; D599-G602 WeakPolarHBondContact OD1-CA 3.29Å; D599-G602 PolarHBondContact OD1-N 3.34Å; D599-R603 PolarHBondContact N-O 3.16Å; D599-R603 VanDerWaalsContact N-O 3.07Å; D599-R603 PolarHBondContact OD1-N 2.84Å; D599-R603 WeakPolarHBondContact OD2-CB 3.39Å; D599-H605 IonicContact OD2-NE2 3.42Å
600D90.4Very high90Very high46 Ų4625.4 Ų25.425%0.24614%0.137CC..SBendtrans-92.3-18.317555.4-0.8000113.7L291 P581 S582 N584L291-D600 PolarHBondContact N-O 3.18Å; P581-D600 VanDerWaalsContact CB-OD1 3.28Å; P581-D600 WeakPolarHBondContact CB-OD1 3.46Å; S582-D600 WeakPolarHBondContact CB-OD2 3.26Å; S582-D600 PolarHBondContact N-OD1 3.38Å; S582-D600 PolarHBondContact N-OD2 3.07Å; S582-D600 PolarHBondContact O-N 2.85Å; S582-D600 PolarHBondContact OG-OD2 2.83Å; N584-D600 PolarHBondContact ND2-N 2.99Å
601N88.9Confident89.6Confident71 Ų7129.4 Ų29.438%0.3815%0.149SC..SBendtrans-94.1-7.9-177.3-79.1-90.5000113.9R289 D599R289-N601 PolarHBondContact N-O 2.83Å; D599-N601 PolarHBondContact OD1-N 2.64Å
602G85.9Confident89.3Confident0 Ų031.1 Ų31.10%016%0.158CC..SBendtrans104.64.7177.500000115.8S287 R290 Y309 D599S287-G602 WeakPolarHBondContact CB-O 3.31Å; S287-G602 WeakPolarHBondContact O-CA 3.48Å; R290-G602 WeakPolarHBondContact O-CA 3.32Å; R290-G602 PolarHBondContact O-N 3.24Å; Y309-G602 WeakPolarHBondContact CE1-O 3.47Å; Y309-G602 PolarHBondContact OH-O 2.86Å; D599-G602 WeakPolarHBondContact OD1-CA 3.29Å; D599-G602 PolarHBondContact OD1-N 3.34Å
603R91.1Very high89Confident104 Ų10431.1 Ų31.139%0.39216%0.158SC..  trans-82.1144.9177.2-56.5-177.2175-168.7-0110.3F281 F282 D599F281-R603 WeakPolarHBondContact O-CA 3.32Å; F282-R603 HydrophobicContact CB-CG 4.24Å; F282-R603 HydrophobicContact CD2-CG 3.61Å; F282-R603 HydrophobicContact CE2-CG 4.33Å; F282-R603 HydrophobicContact CG-CG 4.19Å; D599-R603 PolarHBondContact N-O 3.16Å; D599-R603 VanDerWaalsContact N-O 3.07Å; D599-R603 PolarHBondContact OD1-N 2.84Å; D599-R603 WeakPolarHBondContact OD2-CB 3.39Å
604I92.8Very high88.5Confident0 Ų029.4 Ų29.40%015%0.146CC..EExtended strand (participates in β ladder)trans-116.9108.9164.5-56.2168000107.7F281 V292 L295 L305 Y309 A596 I597F281-I604 HydrophobicContact CB-CB 4.32Å; F281-I604 PolarHBondContact N-O 2.74Å; F281-I604 PolarHBondContact O-N 3.45Å; V292-I604 HydrophobicContact CG1-CD1 4.42Å; V292-I604 HydrophobicContact CG1-CG1 4.3Å; V292-I604 HydrophobicContact CG2-CG1 4.04Å; L295-I604 HydrophobicContact CD1-CG2 4.47Å; L295-I604 HydrophobicContact CD2-CD1 3.59Å; L295-I604 HydrophobicContact CD2-CG1 4.01Å; L295-I604 HydrophobicContact CD2-CG2 3.97Å; L305-I604 HydrophobicContact CD2-CG2 3.86Å; Y309-I604 WeakPolarHBondContact OH-CD1 3.4Å; A596-I604 HydrophobicContact CB-CG2 4.14Å; I597-I604 CarbonylContact O-C 3.46Å; I597-I604 VanDerWaalsContact O-CA 3.29Å; I597-I604 WeakPolarHBondContact O-CA 3.48Å
605H91.9Very high88Confident4 Ų432 Ų322%0.01916%0.16CC..EExtended strand (participates in β ladder)trans-82126.9179.1-60.1-69.5000109.5F277 D280 I577 I597 D599 F607F277-H605 AromaticContact CE2-ND1 3.99Å; D280-H605 IonicContact OD1-CE1 2.69Å; D280-H605 IonicContact OD1-CG 2.72Å; D280-H605 IonicContact OD1-ND1 2.92Å; D280-H605 PolarHBondContact OD1-ND1 2.94Å; D280-H605 IonicContact OD2-CE1 2.7Å; D280-H605 PolarHBondContact OD2-CE1 2.8Å; D280-H605 IonicContact OD2-ND1 2.91Å; D280-H605 PolarHBondContact OD2-ND1 2.99Å; I577-H605 HydrophobicContact CD1-CB 4.13Å; I597-H605 PolarHBondContact N-O 3.44Å; I597-H605 PolarHBondContact O-N 2.89Å; D599-H605 IonicContact OD2-NE2 3.42Å; H605-F607 HydrophobicContact CB-CD2 4.34Å; H605-F607 HydrophobicContact CB-CE2 3.66Å; H605-F607 HydrophobicContact CB-CZ 4.38Å
606M92Very high87.4Confident4 Ų433.9 Ų33.92%0.0217%0.173CC..EExtended strand (participates in β ladder)trans-100.5125172.8-16559.35200110.2G278 R279 F281 W297 L305 L328 H594 A596G278-M606 WeakPolarHBondContact CA-O 3.48Å; G278-M606 PolarHBondContact N-O 3.11Å; R279-M606 PolarHBondContact N-O 2.85Å; R279-M606 WeakPolarHBondContact O-CA 3.43Å; R279-M606 WeakPolarHBondContact O-CB 3.42Å; R279-M606 PolarHBondContact O-N 2.87Å; F281-M606 HydrophobicContact CE2-CE 4.05Å; W297-M606 HydrophobicContact CH2-CE 3.49Å; W297-M606 VanDerWaalsContact CH2-CE 3.49Å; W297-M606 HydrophobicContact CH2-SD 3.85Å; W297-M606 HydrophobicContact CZ2-CE 3.68Å; W297-M606 HydrophobicContact CZ2-SD 3.84Å; L305-M606 HydrophobicContact CD2-CE 3.65Å; L328-M606 HydrophobicContact CD2-CE 4Å; L328-M606 HydrophobicContact CD2-CG 4.34Å; L328-M606 HydrophobicContact CD2-SD 4.4Å; H594-M606 HydrophobicContact CB-CG 4.49Å; H594-M606 HydrophobicContact CB-SD 3.81Å; A596-M606 HydrophobicContact CB-CE 3.73Å; A596-M606 HydrophobicContact CB-SD 4.42Å
607F91.3Very high86.7Confident4 Ų440 Ų402%0.01820%0.201CC..EExtended strand (participates in β ladder)trans-112.4129.7175-71.5-83.2000110.6V275 R276 F277 L559 T575 I577 H594 I595 I597 H605V275-F607 HydrophobicContact CG1-CB 3.95Å; V275-F607 HydrophobicContact CG1-CD1 3.58Å; V275-F607 HydrophobicContact CG1-CE1 4.49Å; V275-F607 HydrophobicContact CG1-CG 4.11Å; R276-F607 CarbonylContact O-C 3.59Å; R276-F607 WeakPolarHBondContact O-CA 3.45Å; F277-F607 HydrophobicContact CB-CD1 4.41Å; F277-F607 HydrophobicContact CB-CE1 4.12Å; F277-F607 HydrophobicContact CD2-CD1 4.47Å; F277-F607 AromaticContact CD2-CE1 3.73Å; F277-F607 HydrophobicContact CD2-CE1 3.73Å; F277-F607 AromaticContact CD2-CZ 3.89Å; F277-F607 HydrophobicContact CD2-CZ 3.89Å; F277-F607 HydrophobicContact CG-CE1 4.42Å; L559-F607 HydrophobicContact CD2-CD2 4.12Å; L559-F607 HydrophobicContact CD2-CG 4.12Å; T575-F607 HydrophobicContact CG2-CD1 4.5Å; T575-F607 HydrophobicContact CG2-CE1 3.78Å; T575-F607 HydrophobicContact CG2-CZ 4.33Å; I577-F607 HydrophobicContact CD1-CE2 3.69Å; I577-F607 HydrophobicContact CD1-CZ 3.74Å; I577-F607 HydrophobicContact CG1-CE2 4.37Å; I577-F607 HydrophobicContact CG1-CZ 3.95Å; H594-F607 CarbonylContact C-O 3.5Å; H594-F607 VanDerWaalsContact CA-O 3.22Å; H594-F607 WeakPolarHBondContact CA-O 3.42Å; I595-F607 PolarHBondContact N-O 2.84Å; I595-F607 PolarHBondContact O-N 3.32Å; I597-F607 HydrophobicContact CD1-CD2 3.77Å; I597-F607 HydrophobicContact CD1-CE2 3.87Å; I597-F607 HydrophobicContact CG1-CD2 4.24Å; I597-F607 HydrophobicContact CG1-CE2 4.49Å; H605-F607 HydrophobicContact CB-CD2 4.34Å; H605-F607 HydrophobicContact CB-CE2 3.66Å; H605-F607 HydrophobicContact CB-CZ 4.38Å
608D90.6Very high86Confident45 Ų4544.5 Ų44.524%0.24124%0.239CC..EExtended strand (participates in β ladder)trans-92.5128.9176-52.1-35.1000108.8R276 H594R276-D608 HydrophobicContact CB-CB 4.33Å; R276-D608 PolarHBondContact N-O 2.77Å; R276-D608 PolarHBondContact O-N 2.91Å; H594-D608 IonicContact CE1-OD1 3.4Å; H594-D608 PolarHBondContact CE1-OD1 3.19Å; H594-D608 IonicContact CG-OD1 3.44Å; H594-D608 IonicContact ND1-OD1 3.49Å; H594-D608 PolarHBondContact ND1-OD1 3.13Å
609L88.9Confident85.5Confident16 Ų1650 Ų508%0.08427%0.268CS..EExtended strand (participates in β ladder)trans-92.1143.4177.2-56.1-167.5000110.6V275 L561 F588 G592 S593 I595 A614V275-L609 HydrophobicContact CG2-CD2 3.86Å; L561-L609 HydrophobicContact CD1-CD2 3.62Å; F588-L609 HydrophobicContact CD1-CD1 4.18Å; F588-L609 HydrophobicContact CE1-CD1 3.65Å; G592-L609 WeakPolarHBondContact O-CD1 3.44Å; S593-L609 PolarHBondContact O-N 3.4Å; I595-L609 HydrophobicContact CD1-CD1 3.98Å; I595-L609 HydrophobicContact CD1-CD2 3.86Å; I595-L609 HydrophobicContact CD1-CG 4.29Å; I595-L609 HydrophobicContact CG1-CD1 4.06Å; I595-L609 HydrophobicContact CG1-CD2 4.14Å; I595-L609 HydrophobicContact CG1-CG 4.19Å; L609-A614 HydrophobicContact CB-CB 4.33Å
610N85.1Confident85.2Confident39 Ų3950.6 Ų50.621%0.20927%0.27CS..PPolyproline II helixtrans-66146.2173.1-156.9-44000110.7R271 Q273 L274 T612 M613 A614R271-N610 PolarHBondContact O-ND2 3.42Å; Q273-N610 PolarHBondContact O-ND2 2.96Å; L274-N610 HydrophobicContact CD2-CB 4.47Å; L274-N610 WeakPolarHBondContact O-CB 3.3Å; L274-N610 PolarHBondContact O-N 3.11Å; N610-T612 PolarHBondContact O-N 2.92Å; N610-T612 VanDerWaalsContact O-N 3.12Å; N610-M613 PolarHBondContact O-N 2.86Å; N610-A614 PolarHBondContact O-N 3.01Å
611E79.3Confident84.8Confident148 Ų14852 Ų5269%0.69227%0.272SS*.Hα-helixtrans-53.4-36.8-179.1-65.7176.1179.300111.4M613 A614 I615E611-M613 PolarHBondContact O-N 2.94Å; E611-A614 PolarHBondContact O-N 2.82Å; E611-I615 HydrophobicContact CB-CD1 4.43Å; E611-I615 PolarHBondContact O-N 3.16Å
612T78.4Confident84.6Confident78 Ų7853.1 Ų53.148%0.47928%0.282SS..Hα-helixtrans-68.20.8177.868.70000115.3N610N610-T612 PolarHBondContact O-N 2.92Å; N610-T612 VanDerWaalsContact O-N 3.12Å
613M78.4Confident84.6Confident2 Ų257.4 Ų57.41%0.0130%0.303CS..Hα-helixtrans-128.4-24170.2-71-171.469.700112.7L274 H546 V549 L561 V573 N610 E611L274-M613 HydrophobicContact CB-SD 3.83Å; L274-M613 HydrophobicContact CD1-SD 4.03Å; L274-M613 HydrophobicContact CD2-CG 4.22Å; L274-M613 HydrophobicContact CD2-SD 4.04Å; L274-M613 HydrophobicContact CG-SD 4.19Å; H546-M613 WeakPolarHBondContact CB-O 3.31Å; H546-M613 PolarHBondContact CD2-O 2.98Å; H546-M613 VanDerWaalsContact CD2-O 3.26Å; V549-M613 HydrophobicContact CG2-CE 4.26Å; L561-M613 HydrophobicContact CB-CE 4.26Å; L561-M613 HydrophobicContact CD1-CE 4.43Å; V573-M613 HydrophobicContact CG2-CE 4.27Å; V573-M613 HydrophobicContact CG2-SD 3.88Å; N610-M613 PolarHBondContact O-N 2.86Å; E611-M613 PolarHBondContact O-N 2.94Å
614A76.1Confident84.4Confident4 Ų452.5 Ų52.53%0.03329%0.285CS..Hα-helixtrans-80.5-35.1177.700000113L609 N610 E611L609-A614 HydrophobicContact CB-CB 4.33Å; N610-A614 PolarHBondContact O-N 3.01Å; E611-A614 PolarHBondContact O-N 2.82Å
615I80.6Confident84Confident104 Ų10454.7 Ų54.753%0.53330%0.3SS..SBendtrans-109.2114.3-175.8-53.8176.2000108.7E611E611-I615 HydrophobicContact CB-CD1 4.43Å; E611-I615 PolarHBondContact O-N 3.16Å
616P79.8Confident83.8Confident40 Ų4060 Ų6026%0.2632%0.324SS..  trans-74.6136.2178.929.8-34.3000112I545 H546 E620I545-P616 HydrophobicContact CG2-CG 4.05Å; H546-P616 HydrophobicContact CB-CB 4.3Å; P616-E620 WeakPolarHBondContact CA-OE2 3.5Å; P616-E620 WeakPolarHBondContact CB-OE2 3.49Å
617H80Confident83.6Confident128 Ų12861.1 Ų61.159%0.59333%0.332SS*.  trans-69.7149164.2-62.9-67.2000111D619 E620H617-D619 PolarHBondContact O-N 3.07Å; H617-D619 VanDerWaalsContact O-N 3.08Å; H617-E620 HydrophobicContact CB-CG 4.23Å; H617-E620 WeakPolarHBondContact CB-OE1 3.42Å; H617-E620 IonicContact CD2-OE1 2.74Å; H617-E620 PolarHBondContact CD2-OE1 2.89Å; H617-E620 VanDerWaalsContact CD2-OE1 3.31Å; H617-E620 IonicContact CG-OE1 2.78Å; H617-E620 PolarHBondContact N-OE1 3.49Å; H617-E620 VanDerWaalsContact O-CB 3.28Å; H617-E620 WeakPolarHBondContact O-CB 3.2Å; H617-E620 PolarHBondContact O-N 3.04Å
618A79.3Confident83.4Confident96 Ų9661.1 Ų61.179%0.79333%0.332SS*.THydrogen-bonded Turntrans-55.7-32.9-172.600000114.4E620A618-E620 VanDerWaalsContact C-N 3.31Å; A618-E620 PolarHBondContact O-N 3Å
619D83.9Confident83.2Confident114 Ų11461.6 Ų61.661%0.6134%0.339SS*.THydrogen-bonded Turntrans-74-19-179.9-60.4-38.5000113.4H617 W621 T622 M623H617-D619 PolarHBondContact O-N 3.07Å; H617-D619 VanDerWaalsContact O-N 3.08Å; D619-W621 VanDerWaalsContact C-N 3.28Å; D619-W621 PolarHBondContact O-N 2.94Å; D619-T622 WeakPolarHBondContact O-CB 3.2Å; D619-T622 PolarHBondContact O-N 3.43Å; D619-T622 VanDerWaalsContact O-N 3.14Å; D619-M623 HydrophobicContact CB-CE 4.31Å; D619-M623 WeakPolarHBondContact O-CG 3.46Å; D619-M623 PolarHBondContact O-N 3.43Å
620E83.8Confident83.1Confident15 Ų1565 Ų657%0.0735%0.354CS..Hα-helixtrans-64.7-28.3-172.4-74.7173.1-153.300114.2H546 N565 P616 H617 A618 M623 F624H546-E620 IonicContact CD2-OE2 2.69Å; H546-E620 PolarHBondContact CD2-OE2 3.21Å; H546-E620 IonicContact CE1-OE2 3.41Å; H546-E620 PolarHBondContact CE1-OE2 3.31Å; H546-E620 IonicContact CG-OE2 3.23Å; H546-E620 IonicContact ND1-OE2 3.32Å; H546-E620 IonicContact NE2-OE2 3.95Å; H546-E620 PolarHBondContact NE2-OE2 3.41Å; H546-E620 VanDerWaalsContact NE2-OE2 3.09Å; N565-E620 PolarHBondContact ND2-O 3.1Å; P616-E620 WeakPolarHBondContact CA-OE2 3.5Å; P616-E620 WeakPolarHBondContact CB-OE2 3.49Å; H617-E620 HydrophobicContact CB-CG 4.23Å; H617-E620 WeakPolarHBondContact CB-OE1 3.42Å; H617-E620 IonicContact CD2-OE1 2.74Å; H617-E620 PolarHBondContact CD2-OE1 2.89Å; H617-E620 VanDerWaalsContact CD2-OE1 3.31Å; H617-E620 IonicContact CG-OE1 2.78Å; H617-E620 PolarHBondContact N-OE1 3.49Å; H617-E620 VanDerWaalsContact O-CB 3.28Å; H617-E620 WeakPolarHBondContact O-CB 3.2Å; H617-E620 PolarHBondContact O-N 3.04Å; A618-E620 VanDerWaalsContact C-N 3.31Å; A618-E620 PolarHBondContact O-N 3Å; E620-M623 HydrophobicContact CB-CE 4.34Å; E620-M623 HydrophobicContact CG-CE 3.79Å; E620-F624 WeakPolarHBondContact O-CB 3.42Å; E620-F624 PolarHBondContact O-N 2.68Å
621W82.7Confident83.1Confident75 Ų7563.9 Ų63.928%0.28435%0.348SS..Hα-helixtrans-73.9-36.6177.3-141.43.5000111.5R498 D499 S500 P547 D619 F624 S625R498-W621 HydrophobicContact CB-CH2 4.49Å; D499-W621 HydrophobicContact CB-CH2 3.53Å; D499-W621 HydrophobicContact CB-CZ3 3.77Å; D499-W621 VanDerWaalsContact N-CH2 3.26Å; S500-W621 VanDerWaalsContact CB-CE2 3.46Å; P547-W621 HydrophobicContact CG-CB 4.49Å; P547-W621 HydrophobicContact CG-CG 4.18Å; D619-W621 VanDerWaalsContact C-N 3.28Å; D619-W621 PolarHBondContact O-N 2.94Å; W621-F624 PolarHBondContact O-N 3.5Å; W621-S625 WeakPolarHBondContact O-CB 3.37Å; W621-S625 PolarHBondContact O-N 3.33Å
622T85.5Confident83.4Confident95 Ų9559 Ų5958%0.58332%0.324SS*.Hα-helixtrans-65.3-48172-53.40000110.1D619 F624 S625 H626D619-T622 WeakPolarHBondContact O-CB 3.2Å; D619-T622 PolarHBondContact O-N 3.43Å; D619-T622 VanDerWaalsContact O-N 3.14Å; T622-F624 VanDerWaalsContact C-N 3.34Å; T622-F624 PolarHBondContact O-N 2.83Å; T622-S625 PolarHBondContact O-N 3.29Å; T622-S625 PolarHBondContact O-OG 3.48Å; T622-H626 PolarHBondContact O-N 3.07Å
623M85.4Confident83.7Confident91 Ų9160.6 Ų60.645%0.44833%0.325SS..Hα-helixtrans-58-44.5173.4-68-169.2-69.900111.5D619 E620 S625 H626 T627D619-M623 HydrophobicContact CB-CE 4.31Å; D619-M623 WeakPolarHBondContact O-CG 3.46Å; D619-M623 PolarHBondContact O-N 3.43Å; E620-M623 HydrophobicContact CB-CE 4.34Å; E620-M623 HydrophobicContact CG-CE 3.79Å; M623-S625 PolarHBondContact O-N 3.4Å; M623-H626 WeakPolarHBondContact O-CA 3.4Å; M623-H626 WeakPolarHBondContact O-CB 3.49Å; M623-H626 PolarHBondContact O-N 2.8Å; M623-T627 PolarHBondContact O-N 3.4Å; M623-T627 PolarHBondContact O-OG1 2.77Å
624F86Confident84.1Confident0 Ų064.7 Ų64.70%035%0.347CS..Hα-helixtrans-63.9-39.4177.4-177.3-118.9000112.3H495 I503 L506 W542 P547 A548 L564 N565 E620 W621 T622 H626 T627 I628H495-F624 AromaticContact CE1-CE1 3.84Å; H495-F624 AromaticContact NE2-CE1 3.37Å; H495-F624 WeakPolarHBondContact NE2-CE1 3.43Å; H495-F624 AromaticContact NE2-CZ 3.73Å; I503-F624 HydrophobicContact CD1-CD1 3.93Å; I503-F624 HydrophobicContact CD1-CE1 4.27Å; L506-F624 HydrophobicContact CD1-CE1 4.08Å; L506-F624 HydrophobicContact CD1-CZ 3.78Å; W542-F624 HydrophobicContact CH2-CZ 4.21Å; W542-F624 HydrophobicContact CZ3-CZ 4.43Å; P547-F624 HydrophobicContact CB-CD1 4.14Å; P547-F624 HydrophobicContact CB-CE1 4.49Å; A548-F624 HydrophobicContact CB-CB 4.25Å; A548-F624 HydrophobicContact CB-CD2 3.48Å; A548-F624 VanDerWaalsContact CB-CD2 3.48Å; A548-F624 HydrophobicContact CB-CE2 4.04Å; A548-F624 HydrophobicContact CB-CG 4.04Å; L564-F624 HydrophobicContact CB-CD2 4.49Å; L564-F624 HydrophobicContact CB-CE2 4.33Å; L564-F624 HydrophobicContact CD1-CE2 3.94Å; N565-F624 WeakPolarHBondContact OD1-CA 3.15Å; N565-F624 WeakPolarHBondContact OD1-CB 3.41Å; N565-F624 PolarHBondContact OD1-N 3.37Å; E620-F624 WeakPolarHBondContact O-CB 3.42Å; E620-F624 PolarHBondContact O-N 2.68Å; W621-F624 PolarHBondContact O-N 3.5Å; T622-F624 VanDerWaalsContact C-N 3.34Å; T622-F624 PolarHBondContact O-N 2.83Å; F624-H626 PolarHBondContact O-N 3.39Å; F624-T627 WeakPolarHBondContact CA-OG1 3.47Å; F624-T627 PolarHBondContact O-N 3.3Å; F624-T627 PolarHBondContact O-OG1 3.44Å; F624-I628 HydrophobicContact CD1-CG1 4.39Å; F624-I628 HydrophobicContact CD2-CD1 4.49Å; F624-I628 HydrophobicContact CD2-CG1 3.9Å; F624-I628 HydrophobicContact CE1-CG1 4.08Å; F624-I628 HydrophobicContact CE2-CD1 3.73Å; F624-I628 HydrophobicContact CE2-CG1 3.55Å; F624-I628 HydrophobicContact CG-CG1 4.32Å; F624-I628 HydrophobicContact CZ-CD1 3.86Å; F624-I628 HydrophobicContact CZ-CG1 3.67Å; F624-I628 VanDerWaalsContact O-CB 3.28Å; F624-I628 WeakPolarHBondContact O-CB 3.12Å; F624-I628 WeakPolarHBondContact O-CG1 3.28Å; F624-I628 PolarHBondContact O-N 3.28Å
625S85.3Confident84.4Confident46 Ų4665.1 Ų65.132%0.32235%0.351SS..Hα-helixtrans-62.8-31.8173.480.10000112.5W621 T622 M623 S629W621-S625 WeakPolarHBondContact O-CB 3.37Å; W621-S625 PolarHBondContact O-N 3.33Å; T622-S625 PolarHBondContact O-N 3.29Å; T622-S625 PolarHBondContact O-OG 3.48Å; M623-S625 PolarHBondContact O-N 3.4Å; S625-S629 WeakPolarHBondContact O-CB 3.16Å; S625-S629 PolarHBondContact O-N 3.37Å
626H87.1Confident84.5Confident115 Ų11562.8 Ų62.853%0.53234%0.341SS..Hα-helixtrans-74.2-51.2176.7-166.7-80.5000111T622 M623 F624 I628 S629 E630T622-H626 PolarHBondContact O-N 3.07Å; M623-H626 WeakPolarHBondContact O-CA 3.4Å; M623-H626 WeakPolarHBondContact O-CB 3.49Å; M623-H626 PolarHBondContact O-N 2.8Å; F624-H626 PolarHBondContact O-N 3.39Å; H626-I628 VanDerWaalsContact C-N 3.32Å; H626-I628 PolarHBondContact O-N 3.5Å; H626-S629 CarbonylContact O-C 3.58Å; H626-S629 WeakPolarHBondContact O-CA 3.41Å; H626-S629 VanDerWaalsContact O-CB 3.26Å; H626-S629 WeakPolarHBondContact O-CB 3.3Å; H626-S629 PolarHBondContact O-N 3.35Å; H626-E630 IonicContact CE1-OE1 2.71Å; H626-E630 PolarHBondContact CE1-OE1 3.39Å; H626-E630 IonicContact CE1-OE2 3.43Å; H626-E630 PolarHBondContact CE1-OE2 2.92Å; H626-E630 IonicContact CG-OE2 3.66Å; H626-E630 IonicContact ND1-OE1 3.21Å; H626-E630 IonicContact ND1-OE2 2.78Å; H626-E630 PolarHBondContact ND1-OE2 2.93Å; H626-E630 PolarHBondContact O-N 3.41Å
627T87.7Confident84.6Confident28 Ų2865.7 Ų65.717%0.17235%0.351CS..Hα-helixtrans-63.5-36.1179.8580000112M623 F624 S629 E630 L631M623-T627 PolarHBondContact O-N 3.4Å; M623-T627 PolarHBondContact O-OG1 2.77Å; F624-T627 WeakPolarHBondContact CA-OG1 3.47Å; F624-T627 PolarHBondContact O-N 3.3Å; F624-T627 PolarHBondContact O-OG1 3.44Å; T627-S629 VanDerWaalsContact C-N 3.32Å; T627-S629 PolarHBondContact O-N 2.71Å; T627-E630 PolarHBondContact O-N 3.38Å; T627-L631 WeakPolarHBondContact O-CB 3.44Å; T627-L631 WeakPolarHBondContact O-CG 3.16Å; T627-L631 PolarHBondContact O-N 2.74Å
628I86.9Confident84.5Confident5 Ų565.8 Ų65.83%0.02635%0.352CS..Hα-helixtrans-66.7-30.9171.3-68.7-67.1000112.3L506 L518 F624 H626 R632L506-I628 HydrophobicContact CD1-CD1 3.71Å; L506-I628 HydrophobicContact CD1-CG1 4.06Å; L506-I628 HydrophobicContact CD1-CG2 4.35Å; L518-I628 HydrophobicContact CD2-CD1 3.82Å; F624-I628 HydrophobicContact CD1-CG1 4.39Å; F624-I628 HydrophobicContact CD2-CD1 4.49Å; F624-I628 HydrophobicContact CD2-CG1 3.9Å; F624-I628 HydrophobicContact CE1-CG1 4.08Å; F624-I628 HydrophobicContact CE2-CD1 3.73Å; F624-I628 HydrophobicContact CE2-CG1 3.55Å; F624-I628 HydrophobicContact CG-CG1 4.32Å; F624-I628 HydrophobicContact CZ-CD1 3.86Å; F624-I628 HydrophobicContact CZ-CG1 3.67Å; F624-I628 VanDerWaalsContact O-CB 3.28Å; F624-I628 WeakPolarHBondContact O-CB 3.12Å; F624-I628 WeakPolarHBondContact O-CG1 3.28Å; F624-I628 PolarHBondContact O-N 3.28Å; H626-I628 VanDerWaalsContact C-N 3.32Å; H626-I628 PolarHBondContact O-N 3.5Å; I628-R632 WeakPolarHBondContact O-CB 3.1Å; I628-R632 VanDerWaalsContact O-CG 3.26Å; I628-R632 WeakPolarHBondContact O-CG 3.42Å; I628-R632 PolarHBondContact O-N 2.93Å; I628-R632 VanDerWaalsContact O-N 3.12Å
629S86.1Confident84.1Confident55 Ų5566.5 Ų66.539%0.38534%0.337SS..Hα-helixtrans-71.5-42.1173.1-171.40000111.9S625 H626 T627 R632 Q633S625-S629 WeakPolarHBondContact O-CB 3.16Å; S625-S629 PolarHBondContact O-N 3.37Å; H626-S629 CarbonylContact O-C 3.58Å; H626-S629 WeakPolarHBondContact O-CA 3.41Å; H626-S629 VanDerWaalsContact O-CB 3.26Å; H626-S629 WeakPolarHBondContact O-CB 3.3Å; H626-S629 PolarHBondContact O-N 3.35Å; T627-S629 VanDerWaalsContact C-N 3.32Å; T627-S629 PolarHBondContact O-N 2.71Å; S629-R632 PolarHBondContact O-N 3.36Å; S629-Q633 WeakPolarHBondContact O-CG 3.46Å; S629-Q633 PolarHBondContact O-N 2.81Å; S629-Q633 PolarHBondContact O-NE2 3.18Å; S629-Q633 PolarHBondContact OG-NE2 3.16Å
630E87.5Confident83.7Confident86 Ų8666.9 Ų66.940%0.40234%0.335SS..Hα-helixtrans-64.4-46.8175.5-69.4171.5119.600111.5H626 T627 R632 Q633 L634H626-E630 IonicContact CE1-OE1 2.71Å; H626-E630 PolarHBondContact CE1-OE1 3.39Å; H626-E630 IonicContact CE1-OE2 3.43Å; H626-E630 PolarHBondContact CE1-OE2 2.92Å; H626-E630 IonicContact CG-OE2 3.66Å; H626-E630 IonicContact ND1-OE1 3.21Å; H626-E630 IonicContact ND1-OE2 2.78Å; H626-E630 PolarHBondContact ND1-OE2 2.93Å; H626-E630 PolarHBondContact O-N 3.41Å; T627-E630 PolarHBondContact O-N 3.38Å; E630-R632 VanDerWaalsContact C-N 3.31Å; E630-R632 PolarHBondContact O-N 2.92Å; E630-Q633 WeakPolarHBondContact O-CB 3.4Å; E630-Q633 PolarHBondContact O-N 3.21Å; E630-Q633 VanDerWaalsContact O-N 3.08Å; E630-L634 WeakPolarHBondContact O-CG 3.49Å; E630-L634 PolarHBondContact O-N 3.19Å
631L85.6Confident83.1Confident17 Ų1771.2 Ų71.29%0.08936%0.359CS..Hα-helixtrans-62.1-36.4176.1-69.3168.5000112I527 T627 A635I527-L631 HydrophobicContact CG2-CB 3.6Å; T627-L631 WeakPolarHBondContact O-CB 3.44Å; T627-L631 WeakPolarHBondContact O-CG 3.16Å; T627-L631 PolarHBondContact O-N 2.74Å; L631-A635 VanDerWaalsContact O-CB 3.31Å; L631-A635 WeakPolarHBondContact O-CB 3.44Å; L631-A635 PolarHBondContact O-N 3.44Å
632R85.1Confident82.7Confident46 Ų4672.6 Ų72.617%0.17437%0.372CS..Hα-helixtrans-64.5-37.7172.1-79.2178.9-149-152.21.9112.8S504 E523 I527 I628 S629 E630 V636S504-R632 PolarHBondContact OG-NH1 3.16Å; E523-R632 IonicContact OE1-CZ 2.8Å; E523-R632 IonicContact OE1-NH1 3.28Å; E523-R632 PolarHBondContact OE1-NH1 3.31Å; E523-R632 IonicContact OE2-CZ 3.13Å; E523-R632 IonicContact OE2-NE 3.17Å; E523-R632 IonicContact OE2-NH1 2.73Å; E523-R632 PolarHBondContact OE2-NH1 3.18Å; I527-R632 HydrophobicContact CD1-CG 4.47Å; I527-R632 HydrophobicContact CG1-CG 4.09Å; I527-R632 HydrophobicContact CG2-CG 4.15Å; I628-R632 WeakPolarHBondContact O-CB 3.1Å; I628-R632 VanDerWaalsContact O-CG 3.26Å; I628-R632 WeakPolarHBondContact O-CG 3.42Å; I628-R632 PolarHBondContact O-N 2.93Å; I628-R632 VanDerWaalsContact O-N 3.12Å; S629-R632 PolarHBondContact O-N 3.36Å; E630-R632 VanDerWaalsContact C-N 3.31Å; E630-R632 PolarHBondContact O-N 2.92Å; R632-V636 WeakPolarHBondContact O-CG2 3.39Å; R632-V636 PolarHBondContact O-N 3.42Å
633Q85.9Confident82Confident110 Ų11070 Ų7051%0.51436%0.36SS..Hα-helixtrans-66.6-48.8176.5-72.3166.757.300110.3S629 E630 A635 V636 E637S629-Q633 WeakPolarHBondContact O-CG 3.46Å; S629-Q633 PolarHBondContact O-N 2.81Å; S629-Q633 PolarHBondContact O-NE2 3.18Å; S629-Q633 PolarHBondContact OG-NE2 3.16Å; E630-Q633 WeakPolarHBondContact O-CB 3.4Å; E630-Q633 PolarHBondContact O-N 3.21Å; E630-Q633 VanDerWaalsContact O-N 3.08Å; Q633-A635 VanDerWaalsContact C-N 3.29Å; Q633-A635 PolarHBondContact O-N 3.19Å; Q633-V636 WeakPolarHBondContact O-CA 3.38Å; Q633-V636 WeakPolarHBondContact O-CB 3.47Å; Q633-V636 PolarHBondContact O-N 3.14Å; Q633-E637 PolarHBondContact O-N 2.88Å
634L85.8Confident81.1Confident88 Ų8871.4 Ų71.446%0.46137%0.369SS..Hα-helixtrans-57.6-39.2175.2-66.8169.6000112.6E630 V636 E637 Q638E630-L634 WeakPolarHBondContact O-CG 3.49Å; E630-L634 PolarHBondContact O-N 3.19Å; L634-V636 VanDerWaalsContact C-N 3.27Å; L634-V636 PolarHBondContact O-N 2.9Å; L634-E637 PolarHBondContact O-N 3.4Å; L634-Q638 WeakPolarHBondContact O-CB 3.28Å; L634-Q638 WeakPolarHBondContact O-CG 3.23Å; L634-Q638 PolarHBondContact O-N 2.95Å
635A82.1Confident79.9Confident14 Ų1475 Ų7512%0.11639%0.392CS..Hα-helixtrans-70.6-17.7176.200000114.5I527 L631 Q633I527-A635 WeakPolarHBondContact O-CB 3.37Å; L631-A635 VanDerWaalsContact O-CB 3.31Å; L631-A635 WeakPolarHBondContact O-CB 3.44Å; L631-A635 PolarHBondContact O-N 3.44Å; Q633-A635 VanDerWaalsContact C-N 3.29Å; Q633-A635 PolarHBondContact O-N 3.19Å
636V82.4Confident78.5Confident54 Ų5479.1 Ų79.133%0.32741%0.409SS..Hα-helixtrans-83.9-49.7168.4171.80000109.7R632 Q633 L634 Q638 K639 E640R632-V636 WeakPolarHBondContact O-CG2 3.39Å; R632-V636 PolarHBondContact O-N 3.42Å; Q633-V636 WeakPolarHBondContact O-CA 3.38Å; Q633-V636 WeakPolarHBondContact O-CB 3.47Å; Q633-V636 PolarHBondContact O-N 3.14Å; L634-V636 VanDerWaalsContact C-N 3.27Å; L634-V636 PolarHBondContact O-N 2.9Å; V636-Q638 VanDerWaalsContact C-N 3.32Å; V636-Q638 PolarHBondContact O-N 2.79Å; V636-K639 PolarHBondContact O-N 3.48Å; V636-E640 HydrophobicContact CG1-CG 4.48Å; V636-E640 PolarHBondContact O-N 3.01Å
637E82.8Confident76.8Confident101 Ų10180.9 Ų80.947%0.47242%0.416SS..Hα-helixtrans-56.1-43.5178.7-70179.817500112.1Q633 L634 K639 E640 N641Q633-E637 PolarHBondContact O-N 2.88Å; L634-E637 PolarHBondContact O-N 3.4Å; E637-K639 VanDerWaalsContact C-N 3.3Å; E637-K639 PolarHBondContact O-N 2.92Å; E637-E640 PolarHBondContact O-N 2.79Å; E637-N641 PolarHBondContact O-N 2.92Å; E637-N641 PolarHBondContact O-ND2 2.8Å
638Q78.2Confident74.9Confident130 Ų13082.1 Ų82.161%0.60743%0.434SS*.Hα-helixtrans-57-42.4175.7-77.6177.5-7.800112.1L634 V636 N641 D642L634-Q638 WeakPolarHBondContact O-CB 3.28Å; L634-Q638 WeakPolarHBondContact O-CG 3.23Å; L634-Q638 PolarHBondContact O-N 2.95Å; V636-Q638 VanDerWaalsContact C-N 3.32Å; V636-Q638 PolarHBondContact O-N 2.79Å; Q638-N641 PolarHBondContact O-N 3.13Å; Q638-D642 PolarHBondContact O-N 3.32Å
639K70.8Confident73Confident111 Ų11189.4 Ų89.448%0.48347%0.468SS..Hα-helixtrans-73.4-29.8-179.9-70.6-174.9175.9-174.10113.4V636 E637 A643V636-K639 PolarHBondContact O-N 3.48Å; E637-K639 VanDerWaalsContact C-N 3.3Å; E637-K639 PolarHBondContact O-N 2.92Å; K639-A643 VanDerWaalsContact O-CB 3.28Å; K639-A643 WeakPolarHBondContact O-CB 3.21Å; K639-A643 PolarHBondContact O-N 3.13Å
640E75.2Confident70.8Confident122 Ų12291.8 Ų91.857%0.5748%0.48SS*.Hα-helixtrans-69.5-42.2171.6-68.4-179.3172.200110.3V636 E637 A643 D644V636-E640 HydrophobicContact CG1-CG 4.48Å; V636-E640 PolarHBondContact O-N 3.01Å; E637-E640 PolarHBondContact O-N 2.79Å; E640-A643 PolarHBondContact O-N 2.98Å; E640-D644 WeakPolarHBondContact O-CB 3.39Å; E640-D644 PolarHBondContact O-N 2.91Å
641N71.7Confident68.6Low106 Ų10693 Ų9357%0.56749%0.494SS*.Hα-helixtrans-62.7-41.5172.5-75.8-79.4000113.1E637 Q638 T645E637-N641 PolarHBondContact O-N 2.92Å; E637-N641 PolarHBondContact O-ND2 2.8Å; Q638-N641 PolarHBondContact O-N 3.13Å; N641-T645 WeakPolarHBondContact O-CB 3.47Å; N641-T645 PolarHBondContact O-N 3.42Å; N641-T645 PolarHBondContact O-OG1 3.32Å
642D73.4Confident66.7Low104 Ų10498.7 Ų98.756%0.55653%0.529SS*.Hα-helixtrans-63.8-43.6175.6-74.9-26.3000111.6Q638 T645 L646Q638-D642 PolarHBondContact O-N 3.32Å; D642-T645 PolarHBondContact O-N 3.24Å; D642-L646 PolarHBondContact O-N 3.38Å
643A71.2Confident65.1Low42 Ų42101.4 Ų101.435%0.34755%0.552SS.*Hα-helixtrans-64.4-46.8177.500000111.7K639 E640 T645 L646 F647K639-A643 VanDerWaalsContact O-CB 3.28Å; K639-A643 WeakPolarHBondContact O-CB 3.21Å; K639-A643 PolarHBondContact O-N 3.13Å; E640-A643 PolarHBondContact O-N 2.98Å; A643-T645 VanDerWaalsContact C-N 3.27Å; A643-T645 PolarHBondContact O-N 3.37Å; A643-L646 WeakPolarHBondContact O-CB 3.27Å; A643-L646 PolarHBondContact O-N 2.91Å; A643-F647 WeakPolarHBondContact O-CD2 3.41Å; A643-F647 PolarHBondContact O-N 3.01Å
644D66.8Low63.4Low119 Ų119102 Ų10264%0.63657%0.566SS**Hα-helixtrans-65.1-31.3176.5-83.3-2.1000112E640 G648E640-D644 WeakPolarHBondContact O-CB 3.39Å; E640-D644 PolarHBondContact O-N 2.91Å; D644-G648 WeakPolarHBondContact O-CA 3.37Å; D644-G648 PolarHBondContact O-N 2.62Å
645T60.5Low62.1Low77 Ų77103.9 Ų103.947%0.47258%0.581SS.*Hα-helixtrans-67.2-40.1172.8-59.90000111.6N641 D642 A643 Q649N641-T645 WeakPolarHBondContact O-CB 3.47Å; N641-T645 PolarHBondContact O-N 3.42Å; N641-T645 PolarHBondContact O-OG1 3.32Å; D642-T645 PolarHBondContact O-N 3.24Å; A643-T645 VanDerWaalsContact C-N 3.27Å; A643-T645 PolarHBondContact O-N 3.37Å; T645-Q649 WeakPolarHBondContact O-CG 3.44Å; T645-Q649 PolarHBondContact O-N 2.88Å
646L54.8Low60.6Low132 Ų132108.6 Ų108.669%0.69161%0.611SS**Hα-helixtrans-66.9-41.7174.8-83.8157.7000112.7D642 A643D642-L646 PolarHBondContact O-N 3.38Å; A643-L646 WeakPolarHBondContact O-CB 3.27Å; A643-L646 PolarHBondContact O-N 2.91Å
647F53.1Low59.7Low152 Ų152111.9 Ų111.967%0.66763%0.631SS**Hα-helixtrans-70.5-37.9174.1-80.9-70.7000112.4A643 Q649 T650A643-F647 WeakPolarHBondContact O-CD2 3.41Å; A643-F647 PolarHBondContact O-N 3.01Å; F647-Q649 VanDerWaalsContact C-N 3.28Å; F647-Q649 PolarHBondContact O-N 2.9Å; F647-T650 PolarHBondContact O-N 3.24Å; F647-T650 PolarHBondContact O-OG1 2.65Å
648G47.3Very low58.7Low54 Ų54114.3 Ų114.356%0.55765%0.645SS**Hα-helixtrans-60.8-32.1179.600000114.1D644 T650D644-G648 WeakPolarHBondContact O-CA 3.37Å; D644-G648 PolarHBondContact O-N 2.62Å; G648-T650 VanDerWaalsContact C-N 3.34Å; G648-T650 PolarHBondContact O-N 3.22Å
649Q46.2Very low57.5Low158 Ų158119.7 Ų119.774%0.73867%0.67SS**THydrogen-bonded Turntrans-81.2-3.8179.9-67.7-17526.700114.8T645 F647T645-Q649 WeakPolarHBondContact O-CG 3.44Å; T645-Q649 PolarHBondContact O-N 2.88Å; F647-Q649 VanDerWaalsContact C-N 3.28Å; F647-Q649 PolarHBondContact O-N 2.9Å
650T40.5Very low56.9Low105 Ų105120.2 Ų120.264%0.64468%0.679SS**THydrogen-bonded Turntrans-107.828.3-171.751.20000115.3F647 G648F647-T650 PolarHBondContact O-N 3.24Å; F647-T650 PolarHBondContact O-OG1 2.65Å; G648-T650 VanDerWaalsContact C-N 3.34Å; G648-T650 PolarHBondContact O-N 3.22Å
651T40.3Very low55.9Low111 Ų111120.1 Ų120.168%0.68169%0.685SS**  trans-129.840.1-176.754.20000116.3P653T651-P653 WeakPolarHBondContact O-CD 3.18Å
652V45.8Very low55Low137 Ų137120.8 Ų120.883%0.8369%0.692SS**  trans-105.4101.9161.9-176.10000109.7
653P51.9Low53.9Low102 Ų102121.8 Ų121.866%0.66270%0.7SS**PPolyproline II helixtrans-70138.5174.729-33.5000110.3T651 T655T651-P653 WeakPolarHBondContact O-CD 3.18Å; P653-T655 PolarHBondContact O-N 3.48Å
654P50.4Low52.8Low124 Ų124126.8 Ų126.881%0.80572%0.722SS**PPolyproline II helixtrans-66.6124.1178.927.1-33.7000110.5
655T59.2Low51.9Low126 Ų126127.3 Ų127.377%0.77373%0.727SS**PPolyproline II helixtrans-65.4125.3174.139.70000110.2P653 V657P653-T655 PolarHBondContact O-N 3.48Å; T655-V657 PolarHBondContact O-N 2.77Å; T655-V657 VanDerWaalsContact O-N 3.16Å
656P50.8Low51.3Low114 Ų114130.9 Ų130.974%0.7475%0.746SS**  trans-72.3111.6177.228.5-32.9000109.8I658P656-I658 PolarHBondContact O-N 3.25Å
657V62.9Low51Low123 Ų123130.8 Ų130.875%0.74575%0.75SS**  trans-73.8107.2168.1-179.70000107.9T655T655-V657 PolarHBondContact O-N 2.77Å; T655-V657 VanDerWaalsContact O-N 3.16Å
658I61Low50.9Low151 Ų151129.1 Ų129.177%0.77476%0.757SS**  trans-86.1130.2169.8-59.6176.9000107.7P656P656-I658 PolarHBondContact O-N 3.25Å
659H54Low51.2Low244 Ų244135.9 Ų135.9100%1.1378%0.775SS**  trans-920171.9-97.3-58.4000111.4

Retrieved 659 of 659 residues in 451.9 ms (Link to these results)

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