A0A6I9HKK7_GEOFO Loading...

Cleavage stimulation factor subunit 1

One of the multiple factors required for polyadenylation and 3'-end cleavage of mammalian pre-mRNAs. May be responsible for the interaction of CSTF with other factors to form a stable complex on the pre-mRNA.

AlphaFold DB , UniProt , Accession A0A6I9HKK7, Species GEOFO (Geospiza fortis, Medium ground-finch), Gene CSTF1, Length 431 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
1M34.2Very low45Very low243 Ų243154 Ų154100%1.19772%0.724SS**  0120.10-115.4171.7175.100107.4R3M1-R3 PolarHBondContact O-N 3.23Å
2Y26.5Very low47.8Very low241 Ų241147.6 Ų147.695%0.94569%0.693SS**PPolyproline II helixtrans-60.9120-172.1-74.6-93.7000111.5T4Y2-T4 PolarHBondContact O-N 3.22Å
3R31Very low50.1Low167 Ų167142.6 Ų142.663%0.6367%0.67SS**PPolyproline II helixtrans-73.5117.3169.5-91-177.6173149.55.3109.2M1 K5 D73M1-R3 PolarHBondContact O-N 3.23Å; R3-K5 PolarHBondContact O-N 3.34Å; R3-D73 IonicContact CZ-OD1 2.91Å; R3-D73 IonicContact CZ-OD2 3.83Å; R3-D73 IonicContact NE-OD1 3.62Å; R3-D73 IonicContact NE-OD2 3.11Å; R3-D73 PolarHBondContact NE-OD2 2.98Å; R3-D73 IonicContact NH1-OD1 3.8Å; R3-D73 IonicContact NH1-OD2 2.71Å; R3-D73 VanDerWaalsContact NH2-CB 3.29Å; R3-D73 IonicContact NH2-OD2 3.64Å; R3-D73 PolarHBondContact NH2-OD2 2.85Å
4T28.7Very low52.3Low126 Ų126137.5 Ų137.577%0.77365%0.648SS**PPolyproline II helixtrans-61.7126.2175.9-17.10000109.4Y2 V6Y2-T4 PolarHBondContact O-N 3.22Å; T4-V6 PolarHBondContact O-N 3.47Å
5K37Very low54.5Low182 Ų182133.9 Ų133.979%0.79163%0.627SS**PPolyproline II helixtrans-46.6126.4159.6-93178.4171.6-179.30107.1R3 S7R3-K5 PolarHBondContact O-N 3.34Å; K5-S7 PolarHBondContact O-N 3.13Å
6V44.4Very low56.4Low116 Ų116127.8 Ų127.870%0.70360%0.598SS**  trans-68.186.7170.3177.90000106T4T4-V6 PolarHBondContact O-N 3.47Å
7S44.7Very low58.2Low55 Ų55120.7 Ų120.739%0.38557%0.565SS.*  trans-81134.5164.261.60000106.7K5 K9K5-S7 PolarHBondContact O-N 3.13Å; S7-K9 PolarHBondContact O-N 3.4Å; S7-K9 WeakPolarHBondContact OG-CD 3.4Å; S7-K9 WeakPolarHBondContact OG-CE 3.25Å; S7-K9 WeakPolarHBondContact OG-CG 3.44Å
8L53.3Low59.9Low106 Ų106117.2 Ų117.256%0.55555%0.55SS*.SBendtrans-63.155.5165.7-82.3146.1000111.1L14 L17 L53L8-L14 HydrophobicContact CD2-CD1 4.42Å; L8-L17 HydrophobicContact CD2-CD1 4.17Å; L8-L53 HydrophobicContact CD1-CD1 4.45Å
9K50.9Low61.4Low183 Ų183111.1 Ų111.180%0.79652%0.521SS*.  trans-91.4-15.2177.5-77.1-178.2-169.1-175.70111.8S7S7-K9 PolarHBondContact O-N 3.4Å; S7-K9 WeakPolarHBondContact OG-CD 3.4Å; S7-K9 WeakPolarHBondContact OG-CE 3.25Å; S7-K9 WeakPolarHBondContact OG-CG 3.44Å
10D69Low62.6Low93 Ų93106 Ų10650%0.49750%0.498SS..  trans-94.6112.7177.4-167.7-7.6000110.9Q12 Q13 L14D10-Q12 PolarHBondContact O-N 3.46Å; D10-Q12 PolarHBondContact OD1-N 2.95Å; D10-Q13 HydrophobicContact CB-CB 4.33Å; D10-Q13 PolarHBondContact O-N 2.69Å; D10-L14 PolarHBondContact O-N 3.32Å
11R75.4Confident63.9Low182 Ų182101.8 Ų101.869%0.68748%0.479SS*.Hα-helixtrans-60.4-31.5177.3-179.1-180-74.2177.5-2.4111.7Q13 L14 Y15R11-Q13 VanDerWaalsContact C-N 3.34Å; R11-L14 PolarHBondContact O-N 3.31Å; R11-Y15 HydrophobicContact CG-CD2 3.96Å; R11-Y15 HydrophobicContact CG-CE2 3.34Å; R11-Y15 VanDerWaalsContact O-CD2 3.25Å; R11-Y15 WeakPolarHBondContact O-CD2 3.45Å; R11-Y15 PolarHBondContact O-N 2.92Å; R11-Y15 VanDerWaalsContact O-N 3.17Å
12Q78.4Confident66.5Low77 Ų7791.8 Ų91.836%0.3643%0.43SS..Hα-helixtrans-66.4-38.4178-68.4-153.3-10.700112D10 Y15 K16D10-Q12 PolarHBondContact O-N 3.46Å; D10-Q12 PolarHBondContact OD1-N 2.95Å; Q12-Y15 PolarHBondContact O-N 3.43Å; Q12-K16 WeakPolarHBondContact O-CG 3.37Å; Q12-K16 PolarHBondContact O-N 3.15Å; Q12-K16 VanDerWaalsContact O-N 3.09Å
13Q77.6Confident69.2Low83 Ų8382.1 Ų82.139%0.38839%0.394SS..Hα-helixtrans-67.1-39.4178.7-166.665.9800111.7D10 R11 Y15 K16 L17D10-Q13 HydrophobicContact CB-CB 4.33Å; D10-Q13 PolarHBondContact O-N 2.69Å; R11-Q13 VanDerWaalsContact C-N 3.34Å; Q13-Y15 VanDerWaalsContact C-N 3.35Å; Q13-Y15 PolarHBondContact O-N 3.45Å; Q13-K16 PolarHBondContact O-N 3.23Å; Q13-L17 WeakPolarHBondContact O-CG 3.26Å; Q13-L17 PolarHBondContact O-N 3.03Å; Q13-L17 VanDerWaalsContact O-N 3.12Å
14L80.6Confident71.7Confident71 Ų7178.2 Ų78.237%0.37238%0.38SS..Hα-helixtrans-61.9-42.9175.2-178.863.9000111.7L8 D10 R11 K16 L17 I18 L50L8-L14 HydrophobicContact CD2-CD1 4.42Å; D10-L14 PolarHBondContact O-N 3.32Å; R11-L14 PolarHBondContact O-N 3.31Å; L14-K16 VanDerWaalsContact C-N 3.33Å; L14-K16 PolarHBondContact O-N 2.87Å; L14-L17 WeakPolarHBondContact O-CB 3.11Å; L14-L17 PolarHBondContact O-N 3.42Å; L14-I18 HydrophobicContact CD1-CD1 4.34Å; L14-I18 HydrophobicContact CG-CD1 3.98Å; L14-I18 WeakPolarHBondContact O-CG1 3.25Å; L14-I18 PolarHBondContact O-N 3.25Å; L14-L50 HydrophobicContact CD1-CD1 4.25Å
15Y85.6Confident74.4Confident84 Ų8476.2 Ų76.233%0.32937%0.365SS..Hα-helixtrans-64.2-37.7177.2-68.8-40000112.9R11 Q12 Q13 L17 I18 I19 I38R11-Y15 HydrophobicContact CG-CD2 3.96Å; R11-Y15 HydrophobicContact CG-CE2 3.34Å; R11-Y15 VanDerWaalsContact O-CD2 3.25Å; R11-Y15 WeakPolarHBondContact O-CD2 3.45Å; R11-Y15 PolarHBondContact O-N 2.92Å; R11-Y15 VanDerWaalsContact O-N 3.17Å; Q12-Y15 PolarHBondContact O-N 3.43Å; Q13-Y15 VanDerWaalsContact C-N 3.35Å; Q13-Y15 PolarHBondContact O-N 3.45Å; Y15-L17 VanDerWaalsContact C-N 3.33Å; Y15-L17 PolarHBondContact O-N 3.02Å; Y15-I18 HydrophobicContact CD1-CD1 4.4Å; Y15-I18 PolarHBondContact O-N 3.12Å; Y15-I19 WeakPolarHBondContact O-CB 3.34Å; Y15-I19 WeakPolarHBondContact O-CD1 3.29Å; Y15-I19 VanDerWaalsContact O-CG1 3.24Å; Y15-I19 WeakPolarHBondContact O-CG1 3.32Å; Y15-I19 PolarHBondContact O-N 3.48Å; Y15-I38 HydrophobicContact CD1-CD1 3.92Å; Y15-I38 HydrophobicContact CD2-CD1 4.14Å; Y15-I38 HydrophobicContact CD2-CG2 3.8Å; Y15-I38 HydrophobicContact CE1-CD1 4.48Å; Y15-I38 HydrophobicContact CG-CD1 3.76Å; Y15-I38 HydrophobicContact CG-CG2 4.13Å
16K85.3Confident76.7Confident35 Ų3569.8 Ų69.815%0.15235%0.35CS..Hα-helixtrans-60.1-44.7174-71.5-176.3-176.5-174.80111.8Q12 Q13 L14 I18 I19 S20 P40 S42Q12-K16 WeakPolarHBondContact O-CG 3.37Å; Q12-K16 PolarHBondContact O-N 3.15Å; Q12-K16 VanDerWaalsContact O-N 3.09Å; Q13-K16 PolarHBondContact O-N 3.23Å; L14-K16 VanDerWaalsContact C-N 3.33Å; L14-K16 PolarHBondContact O-N 2.87Å; K16-I18 PolarHBondContact O-N 3.21Å; K16-I19 PolarHBondContact O-N 2.88Å; K16-S20 WeakPolarHBondContact O-CB 3.43Å; K16-S20 PolarHBondContact O-N 3.48Å; K16-P40 HydrophobicContact CG-CB 4.03Å; K16-S42 PolarHBondContact NZ-OG 3.04Å
17L86.4Confident78.9Confident8 Ų870.7 Ų70.74%0.04234%0.342CS..Hα-helixtrans-62.2-41.3177.9-71.6174.6000112.2L8 Q13 L14 Y15 S20 Q21 Q49 L50 L53L8-L17 HydrophobicContact CD2-CD1 4.17Å; Q13-L17 WeakPolarHBondContact O-CG 3.26Å; Q13-L17 PolarHBondContact O-N 3.03Å; Q13-L17 VanDerWaalsContact O-N 3.12Å; L14-L17 WeakPolarHBondContact O-CB 3.11Å; L14-L17 PolarHBondContact O-N 3.42Å; Y15-L17 VanDerWaalsContact C-N 3.33Å; Y15-L17 PolarHBondContact O-N 3.02Å; L17-S20 PolarHBondContact O-N 3.04Å; L17-Q21 WeakPolarHBondContact O-CB 3.33Å; L17-Q21 PolarHBondContact O-N 2.9Å; L17-Q49 HydrophobicContact CD2-CB 3.73Å; L17-Q49 HydrophobicContact CD2-CG 3.72Å; L17-L50 HydrophobicContact CB-CB 4.05Å; L17-L50 HydrophobicContact CB-CD1 4.09Å; L17-L50 HydrophobicContact CB-CG 4.5Å; L17-L53 HydrophobicContact CD1-CD1 3.61Å
18I88.4Confident80.9Confident57 Ų5772.5 Ų72.529%0.29235%0.347SS..Hα-helixtrans-65-46.7176.3-66.1165000111.2L14 Y15 K16 S20 Q21 L22 L50L14-I18 HydrophobicContact CD1-CD1 4.34Å; L14-I18 HydrophobicContact CG-CD1 3.98Å; L14-I18 WeakPolarHBondContact O-CG1 3.25Å; L14-I18 PolarHBondContact O-N 3.25Å; Y15-I18 HydrophobicContact CD1-CD1 4.4Å; Y15-I18 PolarHBondContact O-N 3.12Å; K16-I18 PolarHBondContact O-N 3.21Å; I18-S20 VanDerWaalsContact C-N 3.33Å; I18-S20 PolarHBondContact O-N 3.33Å; I18-Q21 PolarHBondContact O-N 3.32Å; I18-L22 HydrophobicContact CG2-CD1 4.09Å; I18-L22 WeakPolarHBondContact O-CG 3.14Å; I18-L22 PolarHBondContact O-N 2.98Å; I18-L50 HydrophobicContact CB-CD2 4.19Å; I18-L50 HydrophobicContact CG1-CD2 3.62Å
19I88.8Confident82.7Confident1 Ų174.4 Ų74.41%0.00536%0.357CS..Hα-helixtrans-62-44.6178.1-70166000110.4Y15 K16 Q21 L22 L23 L34 I35 I38 P40 C44Y15-I19 WeakPolarHBondContact O-CB 3.34Å; Y15-I19 WeakPolarHBondContact O-CD1 3.29Å; Y15-I19 VanDerWaalsContact O-CG1 3.24Å; Y15-I19 WeakPolarHBondContact O-CG1 3.32Å; Y15-I19 PolarHBondContact O-N 3.48Å; K16-I19 PolarHBondContact O-N 2.88Å; I19-Q21 PolarHBondContact O-N 2.9Å; I19-L22 PolarHBondContact O-N 3.2Å; I19-L23 HydrophobicContact CG2-CD1 4.15Å; I19-L23 WeakPolarHBondContact O-CG 3.38Å; I19-L23 PolarHBondContact O-N 3.3Å; I19-L34 HydrophobicContact CD1-CB 4.18Å; I19-L34 HydrophobicContact CG1-CB 3.86Å; I19-I35 HydrophobicContact CD1-CG1 4.09Å; I19-I35 HydrophobicContact CG1-CG1 4.49Å; I19-I35 HydrophobicContact CG2-CD1 3.69Å; I19-I35 HydrophobicContact CG2-CG1 3.48Å; I19-I35 VanDerWaalsContact CG2-CG1 3.48Å; I19-I38 HydrophobicContact CD1-CD1 4.3Å; I19-P40 HydrophobicContact CD1-CG 4.45Å; I19-C44 HydrophobicContact CG2-CB 4.1Å
20S85.1Confident84.6Confident9 Ų970.3 Ų70.36%0.06334%0.343CS..Hα-helixtrans-60-43.3178.4178.30000112.3K16 L17 I18 L23 Y24 A45 S47K16-S20 WeakPolarHBondContact O-CB 3.43Å; K16-S20 PolarHBondContact O-N 3.48Å; L17-S20 PolarHBondContact O-N 3.04Å; I18-S20 VanDerWaalsContact C-N 3.33Å; I18-S20 PolarHBondContact O-N 3.33Å; S20-L23 PolarHBondContact O-N 3.4Å; S20-Y24 WeakPolarHBondContact O-CB 3.45Å; S20-Y24 PolarHBondContact O-N 3.31Å; S20-A45 WeakPolarHBondContact CB-O 3.28Å; S20-A45 PolarHBondContact OG-O 3.09Å; S20-S47 VanDerWaalsContact OG-CB 3.23Å; S20-S47 WeakPolarHBondContact OG-CB 3.21Å; S20-S47 PolarHBondContact OG-N 3.13Å
21Q90Very high85.5Confident19 Ų1965.9 Ų65.99%0.08932%0.319CS..Hα-helixtrans-65.2-42.7175-171.967.656.200112L17 I18 I19 L23 Y24 D25 L50L17-Q21 WeakPolarHBondContact O-CB 3.33Å; L17-Q21 PolarHBondContact O-N 2.9Å; I18-Q21 PolarHBondContact O-N 3.32Å; I19-Q21 PolarHBondContact O-N 2.9Å; Q21-L23 VanDerWaalsContact C-N 3.27Å; Q21-L23 PolarHBondContact O-N 2.86Å; Q21-Y24 WeakPolarHBondContact O-CB 3.36Å; Q21-Y24 PolarHBondContact O-N 2.93Å; Q21-Y24 VanDerWaalsContact O-N 3.12Å; Q21-D25 PolarHBondContact NE2-OD1 2.96Å; Q21-D25 WeakPolarHBondContact O-CB 3.24Å; Q21-D25 PolarHBondContact O-N 3.35Å; Q21-L50 HydrophobicContact CB-CB 4.18Å; Q21-L50 HydrophobicContact CB-CD2 4.1Å
22L89.4Confident86.1Confident33 Ų3360.7 Ų60.717%0.17331%0.305CS..Hα-helixtrans-63.5-34.7177.3-72169.7000112.3I18 I19 G26 Y27 I30 A31 L34I18-L22 HydrophobicContact CG2-CD1 4.09Å; I18-L22 WeakPolarHBondContact O-CG 3.14Å; I18-L22 PolarHBondContact O-N 2.98Å; I19-L22 PolarHBondContact O-N 3.2Å; L22-G26 PolarHBondContact O-N 2.64Å; L22-Y27 HydrophobicContact CD2-CD2 4.07Å; L22-Y27 HydrophobicContact CD2-CG 4.37Å; L22-Y27 WeakPolarHBondContact O-CA 3.46Å; L22-Y27 PolarHBondContact O-N 3.43Å; L22-I30 HydrophobicContact CD1-CG2 4.07Å; L22-A31 HydrophobicContact CB-CB 3.93Å; L22-L34 HydrophobicContact CD1-CD1 3.37Å
23L83.6Confident86.7Confident38 Ų3858.8 Ų58.820%0.19931%0.307CS..Hα-helixtrans-67.6-42.2172-70.4170.6000111.4I19 S20 Q21 G26 A31 I35 C44 P46I19-L23 HydrophobicContact CG2-CD1 4.15Å; I19-L23 WeakPolarHBondContact O-CG 3.38Å; I19-L23 PolarHBondContact O-N 3.3Å; S20-L23 PolarHBondContact O-N 3.4Å; Q21-L23 VanDerWaalsContact C-N 3.27Å; Q21-L23 PolarHBondContact O-N 2.86Å; L23-G26 PolarHBondContact O-N 3.03Å; L23-A31 HydrophobicContact CD2-CB 3.53Å; L23-A31 HydrophobicContact CG-CB 3.68Å; L23-I35 HydrophobicContact CD1-CD1 4.5Å; L23-C44 WeakPolarHBondContact CD1-O 3.41Å; L23-P46 HydrophobicContact CB-CG 4.48Å
24Y82.6Confident87.1Confident84 Ų8457.5 Ų57.533%0.32930%0.302SS..Hα-helixtrans-61-45.4176.6-178.6-88.2000112.2S20 Q21 G26 P46 E48S20-Y24 WeakPolarHBondContact O-CB 3.45Å; S20-Y24 PolarHBondContact O-N 3.31Å; Q21-Y24 WeakPolarHBondContact O-CB 3.36Å; Q21-Y24 PolarHBondContact O-N 2.93Å; Q21-Y24 VanDerWaalsContact O-N 3.12Å; Y24-G26 PolarHBondContact O-N 2.94Å; Y24-P46 HydrophobicContact CD2-CB 4.42Å; Y24-E48 HydrophobicContact CD1-CG 3.9Å; Y24-E48 HydrophobicContact CD2-CG 4.12Å; Y24-E48 HydrophobicContact CE1-CG 3.54Å; Y24-E48 WeakPolarHBondContact CE1-OE1 3.27Å; Y24-E48 HydrophobicContact CE2-CG 3.74Å; Y24-E48 HydrophobicContact CG-CG 4.2Å; Y24-E48 VanDerWaalsContact CZ-CG 3.45Å; Y24-E48 PolarHBondContact OH-OE1 3.37Å; Y24-E48 VanDerWaalsContact OH-OE1 3.08Å
25D85.7Confident87.5Confident84 Ų8456.5 Ų56.545%0.44930%0.296SS..THydrogen-bonded Turntrans-75.1-2.9-179.1-65.2-16.5000113.4Q21 Y27Q21-D25 PolarHBondContact NE2-OD1 2.96Å; Q21-D25 WeakPolarHBondContact O-CB 3.24Å; Q21-D25 PolarHBondContact O-N 3.35Å; D25-Y27 HydrophobicContact CB-CD2 3.6Å; D25-Y27 HydrophobicContact CB-CE2 3.74Å
26G85.6Confident87.6Confident48 Ų4858 Ų5850%0.49531%0.31SS..THydrogen-bonded Turntrans83.710.3178.800000115.3L22 L23 Y24 I28L22-G26 PolarHBondContact O-N 2.64Å; L23-G26 PolarHBondContact O-N 3.03Å; Y24-G26 PolarHBondContact O-N 2.94Å; G26-I28 PolarHBondContact O-N 3.31Å
27Y90.8Very high87.7Confident134 Ų13464 Ų6453%0.52534%0.339SS..  trans-81.552.6175.4-63-68.5000112.7L22 D25 N29 I30 A31L22-Y27 HydrophobicContact CD2-CD2 4.07Å; L22-Y27 HydrophobicContact CD2-CG 4.37Å; L22-Y27 WeakPolarHBondContact O-CA 3.46Å; L22-Y27 PolarHBondContact O-N 3.43Å; D25-Y27 HydrophobicContact CB-CD2 3.6Å; D25-Y27 HydrophobicContact CB-CE2 3.74Å; Y27-N29 VanDerWaalsContact C-N 3.33Å; Y27-N29 PolarHBondContact O-N 3.48Å; Y27-I30 HydrophobicContact CD1-CD1 4.41Å; Y27-I30 PolarHBondContact O-N 3.37Å; Y27-I30 VanDerWaalsContact O-N 3.12Å; Y27-A31 PolarHBondContact O-N 3.49Å
28I87.3Confident87.6Confident94 Ų9465.9 Ų65.948%0.48235%0.348SS..Hα-helixtrans-57.3-41-169.5-60.2170000112.7G26 I30 A31 N32G26-I28 PolarHBondContact O-N 3.31Å; I28-I30 PolarHBondContact O-N 3.22Å; I28-A31 PolarHBondContact O-N 2.92Å; I28-N32 WeakPolarHBondContact CG2-ND2 3.48Å; I28-N32 WeakPolarHBondContact O-CB 3.37Å; I28-N32 VanDerWaalsContact O-CG 3.29Å; I28-N32 PolarHBondContact O-N 3.29Å; I28-N32 PolarHBondContact O-ND2 3.33Å
29N90.7Very high87.5Confident145 Ų14570.9 Ų70.978%0.77537%0.368SS*.Hα-helixtrans-65.5-38.1-178.9-69-24.5000112.5Y27 G33Y27-N29 VanDerWaalsContact C-N 3.33Å; Y27-N29 PolarHBondContact O-N 3.48Å; N29-G33 PolarHBondContact O-N 2.95Å; N29-G33 VanDerWaalsContact O-N 3.15Å
30I90.2Very high86.8Confident97 Ų9772.1 Ų72.150%0.49738%0.376SS..Hα-helixtrans-73.6-43.1179.4-58177.3000109.5L22 Y27 I28 N32 G33 L34L22-I30 HydrophobicContact CD1-CG2 4.07Å; Y27-I30 HydrophobicContact CD1-CD1 4.41Å; Y27-I30 PolarHBondContact O-N 3.37Å; Y27-I30 VanDerWaalsContact O-N 3.12Å; I28-I30 PolarHBondContact O-N 3.22Å; I30-N32 PolarHBondContact O-N 3.45Å; I30-G33 PolarHBondContact O-N 3.48Å; I30-L34 HydrophobicContact CG2-CD1 4.19Å; I30-L34 PolarHBondContact O-N 3.12Å
31A87.9Confident85.9Confident0 Ų079.4 Ų79.40%041%0.409CS..Hα-helixtrans-59-46.3175.600000111.9L22 L23 Y27 I28 G33 L34 I35L22-A31 HydrophobicContact CB-CB 3.93Å; L23-A31 HydrophobicContact CD2-CB 3.53Å; L23-A31 HydrophobicContact CG-CB 3.68Å; Y27-A31 PolarHBondContact O-N 3.49Å; I28-A31 PolarHBondContact O-N 2.92Å; A31-G33 VanDerWaalsContact C-N 3.33Å; A31-G33 PolarHBondContact O-N 2.92Å; A31-L34 PolarHBondContact O-N 3.5Å; A31-I35 VanDerWaalsContact O-CG1 3.26Å; A31-I35 WeakPolarHBondContact O-CG1 3.34Å; A31-I35 PolarHBondContact O-N 2.84Å
32N88Confident84.9Confident73 Ų7381.3 Ų81.339%0.3943%0.425SS..Hα-helixtrans-64.3-35.7177.6-74.4-25000112.7I28 I30 I35 N36I28-N32 WeakPolarHBondContact CG2-ND2 3.48Å; I28-N32 WeakPolarHBondContact O-CB 3.37Å; I28-N32 VanDerWaalsContact O-CG 3.29Å; I28-N32 PolarHBondContact O-N 3.29Å; I28-N32 PolarHBondContact O-ND2 3.33Å; I30-N32 PolarHBondContact O-N 3.45Å; N32-I35 PolarHBondContact O-N 3.3Å; N32-N36 VanDerWaalsContact O-CG 3.31Å; N32-N36 PolarHBondContact O-N 3.09Å; N32-N36 VanDerWaalsContact O-N 3.13Å; N32-N36 PolarHBondContact O-ND2 2.96Å
33G91.3Very high83.8Confident38 Ų3886.7 Ų86.739%0.39246%0.459SS..Hα-helixtrans-60.5-47.3171.800000112.2N29 I30 A31 N36 E37N29-G33 PolarHBondContact O-N 2.95Å; N29-G33 VanDerWaalsContact O-N 3.15Å; I30-G33 PolarHBondContact O-N 3.48Å; A31-G33 VanDerWaalsContact C-N 3.33Å; A31-G33 PolarHBondContact O-N 2.92Å; G33-N36 PolarHBondContact O-N 2.9Å; G33-E37 PolarHBondContact O-N 2.89Å
34L86.6Confident83.2Confident56 Ų5685.9 Ų85.929%0.29346%0.456SS..Hα-helixtrans-65.7-38.2177.4-78159.5000112.8I19 L22 I30 A31 N36 E37 I38I19-L34 HydrophobicContact CD1-CB 4.18Å; I19-L34 HydrophobicContact CG1-CB 3.86Å; L22-L34 HydrophobicContact CD1-CD1 3.37Å; I30-L34 HydrophobicContact CG2-CD1 4.19Å; I30-L34 PolarHBondContact O-N 3.12Å; A31-L34 PolarHBondContact O-N 3.5Å; L34-N36 VanDerWaalsContact C-N 3.32Å; L34-N36 PolarHBondContact O-N 3.37Å; L34-E37 PolarHBondContact O-N 3.2Å; L34-I38 HydrophobicContact CB-CD1 4.28Å; L34-I38 HydrophobicContact CD2-CD1 3.71Å; L34-I38 VanDerWaalsContact O-CB 3.25Å; L34-I38 WeakPolarHBondContact O-CB 3.35Å; L34-I38 WeakPolarHBondContact O-CG1 3.44Å; L34-I38 PolarHBondContact O-N 2.71Å
35I87.8Confident82.6Confident49 Ų4985.2 Ų85.225%0.25147%0.467SS..Hα-helixtrans-59.8-43.8175.5-72164.6000110.8I19 L23 A31 N32 K39I19-I35 HydrophobicContact CD1-CG1 4.09Å; I19-I35 HydrophobicContact CG1-CG1 4.49Å; I19-I35 HydrophobicContact CG2-CD1 3.69Å; I19-I35 HydrophobicContact CG2-CG1 3.48Å; I19-I35 VanDerWaalsContact CG2-CG1 3.48Å; L23-I35 HydrophobicContact CD1-CD1 4.5Å; A31-I35 VanDerWaalsContact O-CG1 3.26Å; A31-I35 WeakPolarHBondContact O-CG1 3.34Å; A31-I35 PolarHBondContact O-N 2.84Å; N32-I35 PolarHBondContact O-N 3.3Å; I35-K39 WeakPolarHBondContact O-CA 3.25Å; I35-K39 PolarHBondContact O-N 3.42Å
36N88.3Confident82.1Confident115 Ų11585.2 Ų85.262%0.61547%0.472SS*.Hα-helixtrans-67.4-36.5-178.5-73.8-26.6000113.1N32 G33 L34 K39N32-N36 VanDerWaalsContact O-CG 3.31Å; N32-N36 PolarHBondContact O-N 3.09Å; N32-N36 VanDerWaalsContact O-N 3.13Å; N32-N36 PolarHBondContact O-ND2 2.96Å; G33-N36 PolarHBondContact O-N 2.9Å; L34-N36 VanDerWaalsContact C-N 3.32Å; L34-N36 PolarHBondContact O-N 3.37Å; N36-K39 WeakPolarHBondContact O-CE 3.33Å; N36-K39 WeakPolarHBondContact O-CG 3.22Å
37E88Confident81.5Confident163 Ų16384.3 Ų84.376%0.76246%0.458SS*.Hα-helixtrans-76.2-47.2178.1-74.3-63.7155.700112.3G33 L34G33-E37 PolarHBondContact O-N 2.89Å; L34-E37 PolarHBondContact O-N 3.2Å
38I84.5Confident80.7Confident46 Ų4681.5 Ų81.524%0.23645%0.45CS..Hα-helixtrans-84.8-25.4-170.4-61.8171.2000111.6Y15 I19 L34Y15-I38 HydrophobicContact CD1-CD1 3.92Å; Y15-I38 HydrophobicContact CD2-CD1 4.14Å; Y15-I38 HydrophobicContact CD2-CG2 3.8Å; Y15-I38 HydrophobicContact CE1-CD1 4.48Å; Y15-I38 HydrophobicContact CG-CD1 3.76Å; Y15-I38 HydrophobicContact CG-CG2 4.13Å; I19-I38 HydrophobicContact CD1-CD1 4.3Å; L34-I38 HydrophobicContact CB-CD1 4.28Å; L34-I38 HydrophobicContact CD2-CD1 3.71Å; L34-I38 VanDerWaalsContact O-CB 3.25Å; L34-I38 WeakPolarHBondContact O-CB 3.35Å; L34-I38 WeakPolarHBondContact O-CG1 3.44Å; L34-I38 PolarHBondContact O-N 2.71Å
39K84.9Confident80.2Confident162 Ų16280.6 Ų80.670%0.70444%0.443SS*.  trans4662.1-178.7-61.9-177.8-179.5175.20112.2I35 N36 Q41I35-K39 WeakPolarHBondContact O-CA 3.25Å; I35-K39 PolarHBondContact O-N 3.42Å; N36-K39 WeakPolarHBondContact O-CE 3.33Å; N36-K39 WeakPolarHBondContact O-CG 3.22Å; K39-Q41 PolarHBondContact O-N 3.01Å
40P74.9Confident79.9Confident27 Ų2774.9 Ų74.918%0.17541%0.413CS..  trans-58.9140.5-179.425.5-32.9000110.6K16 I19 S42K16-P40 HydrophobicContact CG-CB 4.03Å; I19-P40 HydrophobicContact CD1-CG 4.45Å; P40-S42 PolarHBondContact O-N 2.94Å
41Q66.1Low79.4Confident163 Ų16373 Ų7376%0.76240%0.404SS*.SBendtrans-63.2-12.5-175.2-67.9177.6-10.700114.7K39K39-Q41 PolarHBondContact O-N 3.01Å
42S68.4Low78.8Confident59 Ų5975.3 Ų75.341%0.41341%0.414SS..SBendtrans-143.7158.7-177.866.30000110.6K16 P40K16-S42 PolarHBondContact NZ-OG 3.04Å; P40-S42 PolarHBondContact O-N 2.94Å
43V66.6Low78.2Confident146 Ų14674.6 Ų74.689%0.88541%0.41SS*.  trans-62.1134.9174.7-172.90000109.4
44C71.5Confident77.7Confident21 Ų2177 Ų7714%0.14241%0.413CS..  trans-97108.1174.6-750000109.4I19 L23I19-C44 HydrophobicContact CG2-CB 4.1Å; L23-C44 WeakPolarHBondContact CD1-O 3.41Å
45A68.8Low77.2Confident69 Ų6979.1 Ų79.157%0.5742%0.42SS*.  trans-73.8153.9169.700000110.7S20 S47S20-A45 WeakPolarHBondContact CB-O 3.28Å; S20-A45 PolarHBondContact OG-O 3.09Å; A45-S47 PolarHBondContact O-N 2.78Å
46P75.3Confident76.4Confident85 Ų8579.8 Ų79.855%0.55242%0.424SS*.  trans-61.3131.5172.6-20.232.5000111.5L23 Y24L23-P46 HydrophobicContact CB-CG 4.48Å; Y24-P46 HydrophobicContact CD2-CB 4.42Å
47S72.8Confident75.5Confident28 Ų2876.5 Ų76.520%0.19642%0.417CS..  trans-156.7148.3-179-1800000110.9S20 A45 Q49S20-S47 VanDerWaalsContact OG-CB 3.23Å; S20-S47 WeakPolarHBondContact OG-CB 3.21Å; S20-S47 PolarHBondContact OG-N 3.13Å; A45-S47 PolarHBondContact O-N 2.78Å; S47-Q49 VanDerWaalsContact C-N 3.32Å; S47-Q49 WeakPolarHBondContact OG-CB 3.48Å; S47-Q49 PolarHBondContact OG-N 2.89Å; S47-Q49 VanDerWaalsContact OG-N 3.13Å
48E75.2Confident74.6Confident76 Ų7675.1 Ų75.136%0.35541%0.412SS..  trans-90.19.6171.1-66.6-157.8147.900113.4Y24 L50 L51 H52Y24-E48 HydrophobicContact CD1-CG 3.9Å; Y24-E48 HydrophobicContact CD2-CG 4.12Å; Y24-E48 HydrophobicContact CE1-CG 3.54Å; Y24-E48 WeakPolarHBondContact CE1-OE1 3.27Å; Y24-E48 HydrophobicContact CE2-CG 3.74Å; Y24-E48 HydrophobicContact CG-CG 4.2Å; Y24-E48 VanDerWaalsContact CZ-CG 3.45Å; Y24-E48 PolarHBondContact OH-OE1 3.37Å; Y24-E48 VanDerWaalsContact OH-OE1 3.08Å; E48-L50 PolarHBondContact O-N 3.19Å; E48-L50 VanDerWaalsContact O-N 3.08Å; E48-L51 WeakPolarHBondContact O-CB 2.95Å; E48-L51 PolarHBondContact O-N 3.34Å; E48-H52 PolarHBondContact O-N 3.46Å
49Q77.4Confident73.5Confident74 Ų7478.1 Ų78.135%0.34643%0.425SS..Hα-helixtrans-56.1-32.4-174.9-171.7178.822.300112.8L17 S47 L53L17-Q49 HydrophobicContact CD2-CB 3.73Å; L17-Q49 HydrophobicContact CD2-CG 3.72Å; S47-Q49 VanDerWaalsContact C-N 3.32Å; S47-Q49 WeakPolarHBondContact OG-CB 3.48Å; S47-Q49 PolarHBondContact OG-N 2.89Å; S47-Q49 VanDerWaalsContact OG-N 3.13Å; Q49-L53 HydrophobicContact CG-CD1 4.28Å; Q49-L53 WeakPolarHBondContact O-CB 3.41Å; Q49-L53 WeakPolarHBondContact O-CD1 3.14Å; Q49-L53 VanDerWaalsContact O-CG 3.24Å; Q49-L53 WeakPolarHBondContact O-CG 3.34Å; Q49-L53 PolarHBondContact O-N 3.07Å
50L84Confident72Confident26 Ų2676.5 Ų76.514%0.13642%0.424CS..Hα-helixtrans-65.5-49.5174.1-176.159.2000111.9L14 L17 I18 Q21 E48 H52 L53 I54L14-L50 HydrophobicContact CD1-CD1 4.25Å; L17-L50 HydrophobicContact CB-CB 4.05Å; L17-L50 HydrophobicContact CB-CD1 4.09Å; L17-L50 HydrophobicContact CB-CG 4.5Å; I18-L50 HydrophobicContact CB-CD2 4.19Å; I18-L50 HydrophobicContact CG1-CD2 3.62Å; Q21-L50 HydrophobicContact CB-CB 4.18Å; Q21-L50 HydrophobicContact CB-CD2 4.1Å; E48-L50 PolarHBondContact O-N 3.19Å; E48-L50 VanDerWaalsContact O-N 3.08Å; L50-H52 VanDerWaalsContact C-N 3.28Å; L50-H52 PolarHBondContact O-N 3.26Å; L50-L53 PolarHBondContact O-N 3.06Å; L50-I54 HydrophobicContact CD1-CD1 4.2Å; L50-I54 HydrophobicContact CD1-CG1 4.49Å; L50-I54 HydrophobicContact CG-CD1 4.01Å; L50-I54 WeakPolarHBondContact O-CG1 3.22Å; L50-I54 PolarHBondContact O-N 2.83Å
51L80.1Confident70.8Confident58 Ų5882.2 Ų82.230%0.30445%0.453SS..Hα-helixtrans-60.2-42178177.762.4000110.9E48 I54 K55E48-L51 WeakPolarHBondContact O-CB 2.95Å; E48-L51 PolarHBondContact O-N 3.34Å; L51-I54 PolarHBondContact O-N 2.83Å; L51-K55 HydrophobicContact CG-CD 4.36Å; L51-K55 WeakPolarHBondContact O-CG 3.43Å; L51-K55 PolarHBondContact O-N 3.12Å
52H74.5Confident69.7Low47 Ų4781.7 Ų81.722%0.21846%0.456CS..Hα-helixtrans-62.2-45.2176.7-17472.2000112.2E48 L50 I54 K55 L56 F85E48-H52 PolarHBondContact O-N 3.46Å; L50-H52 VanDerWaalsContact C-N 3.28Å; L50-H52 PolarHBondContact O-N 3.26Å; H52-I54 VanDerWaalsContact C-N 3.32Å; H52-I54 PolarHBondContact O-N 2.89Å; H52-K55 PolarHBondContact O-N 2.96Å; H52-L56 WeakPolarHBondContact NE2-CD1 3.5Å; H52-L56 WeakPolarHBondContact O-CG 3.33Å; H52-L56 PolarHBondContact O-N 3.32Å; H52-F85 AromaticContact CD2-CE1 3.7Å; H52-F85 AromaticContact CE1-CE1 3.54Å; H52-F85 AromaticContact CE1-CZ 3.3Å; H52-F85 WeakPolarHBondContact CE1-CZ 3.45Å; H52-F85 AromaticContact NE2-CE1 3Å; H52-F85 WeakPolarHBondContact NE2-CE1 3.39Å; H52-F85 AromaticContact NE2-CZ 3.32Å; H52-F85 VanDerWaalsContact NE2-CZ 3.32Å; H52-F85 WeakPolarHBondContact NE2-CZ 3.4Å
53L75.9Confident68.3Low58 Ų5882.3 Ų82.330%0.30446%0.46SS..Hα-helixtrans-63-37.3175.9-76167000112.8L8 L17 Q49 L50 G57L8-L53 HydrophobicContact CD1-CD1 4.45Å; L17-L53 HydrophobicContact CD1-CD1 3.61Å; Q49-L53 HydrophobicContact CG-CD1 4.28Å; Q49-L53 WeakPolarHBondContact O-CB 3.41Å; Q49-L53 WeakPolarHBondContact O-CD1 3.14Å; Q49-L53 VanDerWaalsContact O-CG 3.24Å; Q49-L53 WeakPolarHBondContact O-CG 3.34Å; Q49-L53 PolarHBondContact O-N 3.07Å; L50-L53 PolarHBondContact O-N 3.06Å; L53-G57 PolarHBondContact O-N 3.16Å
54I79.9Confident67Low90 Ų9080.2 Ų80.246%0.46246%0.458SS..Hα-helixtrans-66-45.9175.1-68.8168.7000110L50 L51 H52 L56 G57 M58L50-I54 HydrophobicContact CD1-CD1 4.2Å; L50-I54 HydrophobicContact CD1-CG1 4.49Å; L50-I54 HydrophobicContact CG-CD1 4.01Å; L50-I54 WeakPolarHBondContact O-CG1 3.22Å; L50-I54 PolarHBondContact O-N 2.83Å; L51-I54 PolarHBondContact O-N 2.83Å; H52-I54 VanDerWaalsContact C-N 3.32Å; H52-I54 PolarHBondContact O-N 2.89Å; I54-L56 PolarHBondContact O-N 3.35Å; I54-G57 PolarHBondContact O-N 2.95Å; I54-G57 VanDerWaalsContact O-N 3.13Å; I54-M58 HydrophobicContact CG2-CG 4.43Å; I54-M58 HydrophobicContact CG2-SD 3.93Å; I54-M58 VanDerWaalsContact O-CG 3.29Å; I54-M58 WeakPolarHBondContact O-CG 3.5Å; I54-M58 PolarHBondContact O-N 2.86Å
55K77.1Confident65.4Low100 Ų10084.8 Ų84.844%0.43549%0.485SS..Hα-helixtrans-58.1-47.4175.1-74.4174.1179.81720111.6L51 H52 G57 M58 E59L51-K55 HydrophobicContact CG-CD 4.36Å; L51-K55 WeakPolarHBondContact O-CG 3.43Å; L51-K55 PolarHBondContact O-N 3.12Å; H52-K55 PolarHBondContact O-N 2.96Å; K55-G57 VanDerWaalsContact C-N 3.29Å; K55-G57 PolarHBondContact O-N 3Å; K55-M58 CarbonylContact O-C 3.53Å; K55-M58 PolarHBondContact O-N 2.91Å; K55-M58 VanDerWaalsContact O-N 3.1Å; K55-E59 WeakPolarHBondContact O-CB 3.44Å; K55-E59 VanDerWaalsContact O-CG 3.31Å; K55-E59 WeakPolarHBondContact O-CG 3.38Å; K55-E59 PolarHBondContact O-N 2.8Å
56L71.1Confident63.8Low62 Ų6290 Ų9033%0.32550%0.498SS..Hα-helixtrans-60.6-36.5174.7-77.3175.4000113.2H52 I54 M58 N60H52-L56 WeakPolarHBondContact NE2-CD1 3.5Å; H52-L56 WeakPolarHBondContact O-CG 3.33Å; H52-L56 PolarHBondContact O-N 3.32Å; I54-L56 PolarHBondContact O-N 3.35Å; L56-M58 VanDerWaalsContact C-N 3.35Å; L56-N60 WeakPolarHBondContact O-CB 3.4Å; L56-N60 PolarHBondContact O-N 3.26Å; L56-N60 VanDerWaalsContact O-N 3.07Å; L56-N60 PolarHBondContact O-ND2 3Å
57G69.1Low61.8Low47 Ų4796.2 Ų96.249%0.48551%0.512SS..Hα-helixtrans-66-38.8174.300000112.2L53 I54 K55L53-G57 PolarHBondContact O-N 3.16Å; I54-G57 PolarHBondContact O-N 2.95Å; I54-G57 VanDerWaalsContact O-N 3.13Å; K55-G57 VanDerWaalsContact C-N 3.29Å; K55-G57 PolarHBondContact O-N 3Å
58M69.4Low60.2Low133 Ų13399.7 Ų99.766%0.65554%0.542SS*.Hα-helixtrans-73.4-36.3176.5-66.9177.36900112.4I54 K55 L56 D61I54-M58 HydrophobicContact CG2-CG 4.43Å; I54-M58 HydrophobicContact CG2-SD 3.93Å; I54-M58 VanDerWaalsContact O-CG 3.29Å; I54-M58 WeakPolarHBondContact O-CG 3.5Å; I54-M58 PolarHBondContact O-N 2.86Å; K55-M58 CarbonylContact O-C 3.53Å; K55-M58 PolarHBondContact O-N 2.91Å; K55-M58 VanDerWaalsContact O-N 3.1Å; L56-M58 VanDerWaalsContact C-N 3.35Å; M58-D61 PolarHBondContact O-N 2.82Å
59E61.3Low58.2Low110 Ų110103.3 Ų103.351%0.51456%0.562SS.*Hα-helixtrans-69.6-32.3176.2-73.8170.8-175.100112.5K55 D61 D62 S63K55-E59 WeakPolarHBondContact O-CB 3.44Å; K55-E59 VanDerWaalsContact O-CG 3.31Å; K55-E59 WeakPolarHBondContact O-CG 3.38Å; K55-E59 PolarHBondContact O-N 2.8Å; E59-D61 VanDerWaalsContact C-N 3.26Å; E59-D61 PolarHBondContact O-N 3.13Å; E59-D62 PolarHBondContact O-N 2.87Å; E59-S63 PolarHBondContact O-N 3.45Å; E59-S63 VanDerWaalsContact O-N 3.1Å; E59-S63 PolarHBondContact O-OG 3Å
60N52.4Low56.1Low127 Ų127103.1 Ų103.168%0.67958%0.581SS**Hα-helixtrans-72.1-14.8175.1-87-61000114L56L56-N60 WeakPolarHBondContact O-CB 3.4Å; L56-N60 PolarHBondContact O-N 3.26Å; L56-N60 VanDerWaalsContact O-N 3.07Å; L56-N60 PolarHBondContact O-ND2 3Å
61D49.3Very low53.6Low147 Ų147109.8 Ų109.879%0.78660%0.604SS**Hα-helixtrans-81.6-23.1174.4-127.15.5000111.7M58 E59M58-D61 PolarHBondContact O-N 2.82Å; E59-D61 VanDerWaalsContact C-N 3.26Å; E59-D61 PolarHBondContact O-N 3.13Å
62D43.1Very low51.3Low153 Ų153110.7 Ų110.782%0.81862%0.615SS**Hα-helixtrans-119.5-8.3-172.3-89.8-27.6000116.1E59E59-D62 PolarHBondContact O-N 2.87Å
63S39.8Very low49.2Very low71 Ų71113.5 Ų113.550%0.49763%0.632SS.*  trans-160.187.2-177.542.60000115E59 V65E59-S63 PolarHBondContact O-N 3.45Å; E59-S63 VanDerWaalsContact O-N 3.1Å; E59-S63 PolarHBondContact O-OG 3Å; S63-V65 PolarHBondContact O-N 3.25Å
64A39.3Very low47.4Very low103 Ų103114.4 Ų114.485%0.85164%0.64SS**  trans-69.780.9159.800000110.2
65V37.4Very low45.4Very low117 Ų117112.1 Ų112.171%0.70963%0.63SS**  trans-113.8112.6162.1-177.70000107.9S63 Y67S63-V65 PolarHBondContact O-N 3.25Å; V65-Y67 PolarHBondContact O-N 3.47Å
66Q36.6Very low43.3Very low179 Ų179110.5 Ų110.584%0.83664%0.635SS**  trans-53.3126.1179.2-98.5118.4-22.200113.2
67Y32.7Very low42Very low214 Ų214112.7 Ų112.784%0.83965%0.653SS**  trans-123.7121.9138.5-78.9-79.9000109.6V65 I69V65-Y67 PolarHBondContact O-N 3.47Å; Y67-I69 PolarHBondContact O-N 2.96Å
68A38.3Very low41.2Very low101 Ų101113 Ų11384%0.83566%0.656SS**  trans-74.8113170.700000108.9
69I34.3Very low40.7Very low152 Ų152110.8 Ų110.878%0.77965%0.65SS**  trans-127.2112.3160.6-58-179.2000107.1Y67 R71Y67-I69 PolarHBondContact O-N 2.96Å; I69-R71 PolarHBondContact O-N 2.59Å
70G31.9Very low41.1Very low71 Ų71105.7 Ų105.773%0.73263%0.627SS**  trans-62.9124.4168.900000109.4S72G70-S72 PolarHBondContact O-N 3.38Å; G70-S72 VanDerWaalsContact O-N 3.14Å
71R31.6Very low42.4Very low166 Ų16699.6 Ų99.663%0.62659%0.594SS**  trans-61111.1166.4-76.1-178.5175.9-160.6-6.7109I69I69-R71 PolarHBondContact O-N 2.59Å
72S33.3Very low43.8Very low76 Ų7693.9 Ų93.953%0.53156%0.564SS.*  trans-109123.5156.4-155.60000107.3G70 T74G70-S72 PolarHBondContact O-N 3.38Å; G70-S72 VanDerWaalsContact O-N 3.14Å; S72-T74 WeakPolarHBondContact CB-OG1 3.5Å; S72-T74 PolarHBondContact O-N 3.49Å; S72-T74 PolarHBondContact OG-OG1 3.47Å
73D30.2Very low45.4Very low107 Ų10788.1 Ų88.157%0.57253%0.533SS*.SBendtrans-70.133170.7-58.5-4.7000111.4R3R3-D73 IonicContact CZ-OD1 2.91Å; R3-D73 IonicContact CZ-OD2 3.83Å; R3-D73 IonicContact NE-OD1 3.62Å; R3-D73 IonicContact NE-OD2 3.11Å; R3-D73 PolarHBondContact NE-OD2 2.98Å; R3-D73 IonicContact NH1-OD1 3.8Å; R3-D73 IonicContact NH1-OD2 2.71Å; R3-D73 VanDerWaalsContact NH2-CB 3.29Å; R3-D73 IonicContact NH2-OD2 3.64Å; R3-D73 PolarHBondContact NH2-OD2 2.85Å
74T37.8Very low46.7Very low76 Ų7688.4 Ų88.447%0.46653%0.526SS..SBendtrans-144.2119.3-177.757.90000105.8S72 A76S72-T74 WeakPolarHBondContact CB-OG1 3.5Å; S72-T74 PolarHBondContact O-N 3.49Å; S72-T74 PolarHBondContact OG-OG1 3.47Å; T74-A76 VanDerWaalsContact C-N 3.34Å; T74-A76 PolarHBondContact O-N 2.69Å
75V37.6Very low47.8Very low43 Ų4388.5 Ų88.526%0.26151%0.508SS..  trans-62104.6165.5174.80000105.9V89V75-V89 HydrophobicContact CG2-CG1 3.96Å
76A33.7Very low49Very low65 Ų6584.9 Ų84.954%0.53748%0.484SS..  trans-57.2138.7162.900000106.4T74 G78T74-A76 VanDerWaalsContact C-N 3.34Å; T74-A76 PolarHBondContact O-N 2.69Å; A76-G78 VanDerWaalsContact C-N 3.33Å; A76-G78 PolarHBondContact O-N 3Å
77P43.7Very low50.2Low109 Ų10978.3 Ų78.371%0.70846%0.46SS*.THydrogen-bonded Turntrans-59.897.3178.724.5-32.1000108.3
78G50.8Low51.4Low52 Ų5275.5 Ų75.554%0.53646%0.46SS..THydrogen-bonded Turntrans177.3-41.3-171.900000118.1A76A76-G78 VanDerWaalsContact C-N 3.33Å; A76-G78 PolarHBondContact O-N 3Å
79T59.8Low52.7Low88 Ų8872.7 Ų72.754%0.5443%0.432SS..SBendtrans-89.3-16-16950.60000114.9
80G69Low54.1Low2 Ų273.9 Ų73.92%0.02143%0.434CS..  trans77.4177.6-175.900000113.2D82 E365G80-D82 PolarHBondContact O-N 2.76Å; G80-E365 WeakPolarHBondContact CA-OE2 3.31Å
81I79.8Confident55.8Low0 Ų072.1 Ų72.10%041%0.41CS..  trans-67.6124.4176.4-171.2-177.7000109.9L83 N317 Y320 L332 F361 E365 S383 R384I81-L83 HydrophobicContact CD1-CD1 4.45Å; I81-L83 HydrophobicContact CD1-CD2 3.95Å; I81-L83 HydrophobicContact CD1-CG 4.12Å; I81-L83 HydrophobicContact CG1-CD2 4.13Å; I81-L83 HydrophobicContact CG1-CG 4.21Å; I81-N317 PolarHBondContact O-ND2 3.43Å; I81-Y320 HydrophobicContact CG2-CD2 3.88Å; I81-Y320 HydrophobicContact CG2-CE2 4.38Å; I81-Y320 VanDerWaalsContact O-CE2 3.23Å; I81-Y320 WeakPolarHBondContact O-CE2 3.43Å; I81-L332 HydrophobicContact CD1-CD2 4.06Å; I81-F361 HydrophobicContact CG2-CE1 4.48Å; I81-F361 HydrophobicContact CG2-CZ 4.27Å; I81-E365 HydrophobicContact CB-CB 3.99Å; I81-E365 HydrophobicContact CG2-CB 4.11Å; I81-E365 PolarHBondContact N-OE2 3.21Å; I81-S383 VanDerWaalsContact CD1-OG 3.31Å; I81-S383 WeakPolarHBondContact CD1-OG 3.32Å; I81-R384 HydrophobicContact CD1-CG 4.08Å; I81-R384 HydrophobicContact CG1-CG 4.21Å
82D79.9Confident57.7Low26 Ų2672.1 Ų72.114%0.13942%0.419CS..  trans-129.493.1175.1-161.7-15000110.5G80 E84 F85 D86 K319G80-D82 PolarHBondContact O-N 2.76Å; D82-E84 PolarHBondContact O-N 3.35Å; D82-E84 WeakPolarHBondContact OD1-CB 3.4Å; D82-E84 PolarHBondContact OD1-N 3.19Å; D82-F85 PolarHBondContact O-N 3.18Å; D82-D86 WeakPolarHBondContact O-CA 3.4Å; D82-D86 WeakPolarHBondContact O-CB 3.32Å; D82-D86 PolarHBondContact O-N 2.87Å; D82-K319 IonicContact OD1-NZ 3.2Å; D82-K319 PolarHBondContact OD1-NZ 3.41Å; D82-K319 IonicContact OD2-NZ 3.99Å; D82-K319 PolarHBondContact OD2-NZ 2.9Å
83L76.2Confident60Low32 Ų3269.1 Ų69.117%0.16840%0.398CS..THydrogen-bonded Turntrans-71.2-13.3-175.5-63.2173.9000113I81 F85 Y320 L332 L341 V342 R384I81-L83 HydrophobicContact CD1-CD1 4.45Å; I81-L83 HydrophobicContact CD1-CD2 3.95Å; I81-L83 HydrophobicContact CD1-CG 4.12Å; I81-L83 HydrophobicContact CG1-CD2 4.13Å; I81-L83 HydrophobicContact CG1-CG 4.21Å; L83-F85 VanDerWaalsContact C-N 3.33Å; L83-Y320 WeakPolarHBondContact CB-OH 3.17Å; L83-Y320 HydrophobicContact CD1-CE1 4.4Å; L83-Y320 PolarHBondContact N-OH 3.36Å; L83-L332 HydrophobicContact CD1-CD2 3.71Å; L83-L341 HydrophobicContact CD1-CD1 3.85Å; L83-V342 HydrophobicContact CD1-CG2 4.25Å; L83-R384 HydrophobicContact CD2-CB 3.83Å; L83-R384 HydrophobicContact CD2-CG 3.73Å
84E67.7Low62.6Low77 Ų7764.8 Ų64.836%0.3638%0.376SS..THydrogen-bonded Turntrans-70.1-31.9174.4-65.2171.3-171.900111.8D82 K319D82-E84 PolarHBondContact O-N 3.35Å; D82-E84 WeakPolarHBondContact OD1-CB 3.4Å; D82-E84 PolarHBondContact OD1-N 3.19Å; E84-K319 IonicContact OE1-NZ 3.45Å; E84-K319 IonicContact OE2-NZ 2.65Å; E84-K319 PolarHBondContact OE2-NZ 3.01Å
85F60.9Low65.1Low106 Ų10662.6 Ų62.647%0.46536%0.36SS..THydrogen-bonded Turntrans-121.9-30.5-171.4-62.9-86.8000114.3H52 D82 L83H52-F85 AromaticContact CD2-CE1 3.7Å; H52-F85 AromaticContact CE1-CE1 3.54Å; H52-F85 AromaticContact CE1-CZ 3.3Å; H52-F85 WeakPolarHBondContact CE1-CZ 3.45Å; H52-F85 AromaticContact NE2-CE1 3Å; H52-F85 WeakPolarHBondContact NE2-CE1 3.39Å; H52-F85 AromaticContact NE2-CZ 3.32Å; H52-F85 VanDerWaalsContact NE2-CZ 3.32Å; H52-F85 WeakPolarHBondContact NE2-CZ 3.4Å; D82-F85 PolarHBondContact O-N 3.18Å; L83-F85 VanDerWaalsContact C-N 3.33Å
86D63.8Low67.5Low41 Ų4160.6 Ų60.622%0.21935%0.348CS..  trans-118.830.8-165.1-69.2-25.1000113.4D82 D88 V89 R384D82-D86 WeakPolarHBondContact O-CA 3.4Å; D82-D86 WeakPolarHBondContact O-CB 3.32Å; D82-D86 PolarHBondContact O-N 2.87Å; D86-D88 VanDerWaalsContact C-N 3.28Å; D86-D88 PolarHBondContact O-N 2.82Å; D86-V89 HydrophobicContact CB-CB 4.4Å; D86-V89 HydrophobicContact CB-CG2 3.58Å; D86-R384 VanDerWaalsContact O-CD 3.23Å; D86-R384 WeakPolarHBondContact O-CD 3.48Å; D86-R384 PolarHBondContact O-NE 3.2Å
87A60.5Low70.2Confident40 Ų4059.7 Ų59.733%0.33134%0.338SS..THydrogen-bonded Turntrans-62-31.1-177.300000114.1
88D59.3Low72.6Confident156 Ų15658.5 Ų58.583%0.83432%0.323SS*.THydrogen-bonded Turntrans-112.523.1-175.4-66.4-37.4000113.4D86D86-D88 VanDerWaalsContact C-N 3.28Å; D86-D88 PolarHBondContact O-N 2.82Å
89V66Low74.8Confident41 Ų4156.5 Ų56.525%0.24830%0.299CS..PPolyproline II helixtrans-78130.3-177.6177.60000111.5V75 D86 T91V75-V89 HydrophobicContact CG2-CG1 3.96Å; D86-V89 HydrophobicContact CB-CB 4.4Å; D86-V89 HydrophobicContact CB-CG2 3.58Å; V89-T91 PolarHBondContact O-N 2.85Å
90Q62.6Low76.5Confident177 Ų17756.3 Ų56.383%0.82729%0.292SS*.PPolyproline II helixtrans-68.5119174.2-164.5168.77.600110.6
91T67.3Low77.8Confident35 Ų3558.4 Ų58.422%0.21531%0.305CS..PPolyproline II helixtrans-75.2126-176.858.50000111V89 D366 Y367V89-T91 PolarHBondContact O-N 2.85Å; T91-D366 HydrophobicContact CG2-CB 3.74Å; T91-Y367 PolarHBondContact OG1-OH 3.15Å
92M71.4Confident78.6Confident165 Ų16559 Ų5981%0.81331%0.309SS*.  trans-93.4-3173.4-68.9-60.7-59.600113.1
93S82Confident79.4Confident13 Ų1359.7 Ų59.79%0.09131%0.31CS..SBendtrans-77.2141.4-177.5-61.80000111.2N362 T364 D366 Y367S93-N362 WeakPolarHBondContact CB-ND2 3.2Å; S93-T364 WeakPolarHBondContact OG-CB 3.32Å; S93-T364 WeakPolarHBondContact OG-CG2 3.37Å; S93-T364 PolarHBondContact OG-OG1 3.49Å; S93-D366 VanDerWaalsContact CB-OD2 3.3Å; S93-D366 WeakPolarHBondContact CB-OD2 3.43Å; S93-D366 PolarHBondContact OG-OD2 3.25Å; S93-Y367 WeakPolarHBondContact O-CE2 3.37Å; S93-Y367 PolarHBondContact O-OH 2.8Å
94P85.6Confident80.5Confident17 Ų1760.9 Ų60.911%0.1132%0.318CS..PPolyproline II helixtrans-65.6139.2177.626.9-33.8000110.5E98 Y99 Y367 P410 R426P94-E98 HydrophobicContact CB-CB 4.34Å; P94-Y99 HydrophobicContact CB-CE2 4.18Å; P94-Y99 HydrophobicContact CG-CE2 4.03Å; P94-Y367 WeakPolarHBondContact O-CE2 3.23Å; P94-P410 HydrophobicContact CG-CB 3.76Å; P94-R426 HydrophobicContact CB-CB 4.12Å; P94-R426 HydrophobicContact CB-CG 3.62Å; P94-R426 HydrophobicContact CG-CB 4.01Å; P94-R426 HydrophobicContact CG-CG 3.98Å
95E88.8Confident81.9Confident29 Ų2957.7 Ų57.714%0.13630%0.304CS..PPolyproline II helixtrans-68154.3173.4-70.8179.2-132.200111S97 E98 Y99 Y367 R389E95-S97 PolarHBondContact O-N 3.48Å; E95-S97 VanDerWaalsContact O-N 3.09Å; E95-E98 PolarHBondContact N-OE1 2.93Å; E95-E98 WeakPolarHBondContact O-CB 3.18Å; E95-E98 PolarHBondContact O-N 3.49Å; E95-Y99 WeakPolarHBondContact O-CD2 3.36Å; E95-Y99 WeakPolarHBondContact O-CE2 3.47Å; E95-Y367 HydrophobicContact CG-CE1 4.24Å; E95-Y367 HydrophobicContact CG-CE2 4.33Å; E95-Y367 WeakPolarHBondContact CG-OH 3.33Å; E95-R389 VanDerWaalsContact CD-NE 3.28Å; E95-R389 VanDerWaalsContact CD-NH2 3.34Å; E95-R389 IonicContact OE1-CZ 3.55Å; E95-R389 IonicContact OE1-NE 2.83Å; E95-R389 PolarHBondContact OE1-NE 2.9Å; E95-R389 IonicContact OE1-NH2 3.06Å; E95-R389 PolarHBondContact OE1-NH2 3Å; E95-R389 IonicContact OE2-CZ 3.2Å; E95-R389 IonicContact OE2-NE 2.73Å; E95-R389 PolarHBondContact OE2-NE 3.02Å; E95-R389 IonicContact OE2-NH2 3.4Å; E95-R389 PolarHBondContact OE2-NH2 3.27Å
96A88.4Confident83.7Confident2 Ų255.6 Ų55.62%0.01730%0.303CS..G310 helixtrans-54.1-33.6178.700000113.3E98 Y99 L369 L378 C380 L392A96-E98 PolarHBondContact O-N 3.12Å; A96-Y99 WeakPolarHBondContact O-CD2 3.28Å; A96-Y99 PolarHBondContact O-N 3.17Å; A96-L369 HydrophobicContact CB-CD2 3.77Å; A96-L378 HydrophobicContact CB-CD2 4.3Å; A96-C380 HydrophobicContact CB-CB 3.69Å; A96-L392 WeakPolarHBondContact O-CD2 3.37Å
97S91.8Very high85.4Confident46 Ų4654.1 Ų54.132%0.32229%0.294SS..G310 helixtrans-66.4-17.2178.552.60000114.7E95 Y99E95-S97 PolarHBondContact O-N 3.48Å; E95-S97 VanDerWaalsContact O-N 3.09Å; S97-Y99 VanDerWaalsContact C-N 3.32Å
98E93.4Very high87.2Confident84 Ų8461.2 Ų61.239%0.39332%0.318SS..G310 helixtrans-84.4-6.2177-63.7174.7-12400113.2P94 E95 A96 R426P94-E98 HydrophobicContact CB-CB 4.34Å; E95-E98 PolarHBondContact N-OE1 2.93Å; E95-E98 WeakPolarHBondContact O-CB 3.18Å; E95-E98 PolarHBondContact O-N 3.49Å; A96-E98 PolarHBondContact O-N 3.12Å; E98-R426 HydrophobicContact CB-CG 3.97Å; E98-R426 IonicContact OE2-CZ 2.78Å; E98-R426 IonicContact OE2-NE 2.8Å; E98-R426 PolarHBondContact OE2-NE 3.35Å; E98-R426 IonicContact OE2-NH2 2.71Å
99Y96.1Very high89Confident10 Ų1054.1 Ų54.14%0.03928%0.281CS..  trans-83.4139.3-178.8-70-119.8000109.9P94 E95 A96 S97 P410 F412 W424 R426P94-Y99 HydrophobicContact CB-CE2 4.18Å; P94-Y99 HydrophobicContact CG-CE2 4.03Å; E95-Y99 WeakPolarHBondContact O-CD2 3.36Å; E95-Y99 WeakPolarHBondContact O-CE2 3.47Å; A96-Y99 WeakPolarHBondContact O-CD2 3.28Å; A96-Y99 PolarHBondContact O-N 3.17Å; S97-Y99 VanDerWaalsContact C-N 3.32Å; Y99-P410 HydrophobicContact CE1-CB 4.19Å; Y99-P410 WeakPolarHBondContact CE1-O 3.06Å; Y99-F412 AromaticContact CD1-CD1 3.55Å; Y99-F412 HydrophobicContact CD1-CD1 3.55Å; Y99-F412 AromaticContact CD1-CE1 3.28Å; Y99-F412 HydrophobicContact CD1-CE1 3.28Å; Y99-F412 HydrophobicContact CD1-CZ 4.36Å; Y99-F412 HydrophobicContact CD2-CE1 4.31Å; Y99-F412 AromaticContact CE1-CD1 3.65Å; Y99-F412 HydrophobicContact CE1-CD1 3.65Å; Y99-F412 AromaticContact CE1-CE1 3.76Å; Y99-F412 HydrophobicContact CE1-CE1 3.76Å; Y99-F412 HydrophobicContact CG-CD1 4.32Å; Y99-F412 AromaticContact CG-CE1 3.6Å; Y99-F412 HydrophobicContact CG-CE1 3.6Å; Y99-F412 HydrophobicContact CG-CZ 4.45Å; Y99-W424 HydrophobicContact CD1-CB 4.41Å; Y99-R426 HydrophobicContact CD1-CB 4.39Å; Y99-R426 HydrophobicContact CD2-CB 4.22Å; Y99-R426 HydrophobicContact CE1-CB 4.49Å; Y99-R426 HydrophobicContact CE2-CB 4.28Å; Y99-R426 HydrophobicContact CG-CB 4.26Å
100E96.1Very high90.6Very high83 Ų8353.3 Ų53.339%0.38828%0.277SS..EExtended strand (participates in β ladder)trans-117.8152.6174.961.7177.3172.700111.6C102 W424 Y425 R427E100-C102 PolarHBondContact O-N 2.65Å; E100-W424 VanDerWaalsContact O-CA 3.31Å; E100-W424 WeakPolarHBondContact O-CA 3.38Å; E100-Y425 PolarHBondContact N-O 3.09Å; E100-Y425 PolarHBondContact O-N 2.81Å; E100-R427 WeakPolarHBondContact OE1-CD 3.23Å; E100-R427 WeakPolarHBondContact OE1-CG 3.48Å; E100-R427 IonicContact OE1-CZ 3.69Å; E100-R427 IonicContact OE1-NE 3.95Å; E100-R427 PolarHBondContact OE1-NE 3.49Å; E100-R427 VanDerWaalsContact OE1-NE 3.17Å; E100-R427 IonicContact OE1-NH1 3.47Å; E100-R427 PolarHBondContact OE1-NH1 2.96Å; E100-R427 IonicContact OE2-NH1 3.79Å
101T97Very high92.3Very high46 Ų4644.9 Ų44.928%0.28224%0.238SC..EExtended strand (participates in β ladder)trans-69.5112.6173.2-61.90000108.9V104 R422 W424T101-V104 HydrophobicContact CG2-CG2 3.49Å; T101-V104 VanDerWaalsContact CG2-CG2 3.49Å; T101-R422 HydrophobicContact CG2-CB 4.34Å; T101-R422 HydrophobicContact CG2-CG 4.46Å; T101-W424 VanDerWaalsContact OG1-CH2 3.3Å; T101-W424 WeakPolarHBondContact OG1-CH2 3.36Å; T101-W424 WeakPolarHBondContact OG1-CZ2 3.11Å
102C96.1Very high93.8Very high13 Ų1346.6 Ų46.69%0.08824%0.24CC..EExtended strand (participates in β ladder)trans-90.2-35.3177.4-720000112.1E100 L141 S144 F423E100-C102 PolarHBondContact O-N 2.65Å; C102-L141 HydrophobicContact CB-CD2 4.24Å; C102-S144 WeakPolarHBondContact O-CB 3.48Å; C102-F423 HydrophobicContact CB-CD1 3.87Å; C102-F423 HydrophobicContact CB-CE1 4.2Å; C102-F423 PolarHBondContact N-O 3.01Å
103Y97.4Very high95.1Very high40 Ų4039.3 Ų39.316%0.15721%0.205CC..EExtended strand (participates in β ladder)trans-148.6146.4-179.5-173.4-105.6000111.6L135 M140 P164 F423Y103-L135 HydrophobicContact CD1-CD2 4.21Å; Y103-L135 HydrophobicContact CE1-CD2 3.96Å; Y103-M140 HydrophobicContact CD1-CG 3.63Å; Y103-M140 HydrophobicContact CD1-SD 3.64Å; Y103-M140 HydrophobicContact CE1-CG 4.33Å; Y103-M140 HydrophobicContact CE1-SD 4.48Å; Y103-M140 HydrophobicContact CG-CB 4.23Å; Y103-M140 HydrophobicContact CG-CG 3.78Å; Y103-M140 HydrophobicContact CG-SD 4.18Å; Y103-P164 HydrophobicContact CD1-CB 4.41Å; Y103-P164 HydrophobicContact CD2-CG 4.16Å; Y103-P164 HydrophobicContact CE1-CB 4Å; Y103-P164 HydrophobicContact CE1-CG 4.45Å; Y103-P164 HydrophobicContact CE2-CB 4.17Å; Y103-P164 HydrophobicContact CE2-CG 3.72Å; Y103-F423 PolarHBondContact N-O 2.77Å; Y103-F423 PolarHBondContact O-N 3.01Å
104V98Very high95.9Very high57 Ų5738.9 Ų38.935%0.34520%0.202SC..EExtended strand (participates in β ladder)trans-127.4124.5176.3-172.30000108.7T101 R420 R422T101-V104 HydrophobicContact CG2-CG2 3.49Å; T101-V104 VanDerWaalsContact CG2-CG2 3.49Å; V104-R420 HydrophobicContact CG1-CB 4.1Å; V104-R420 HydrophobicContact CG1-CG 4.3Å; V104-R422 HydrophobicContact CG1-CG 4.2Å; V104-R422 HydrophobicContact CG2-CG 4.09Å
105T98.2Very high96.5Very high10 Ų1039.5 Ų39.56%0.06121%0.206CC..EExtended strand (participates in β ladder)trans-113.4155.2171.1-162.40000110.4K133 L135 R420 A421T105-K133 HydrophobicContact CG2-CD 4.19Å; T105-L135 HydrophobicContact CG2-CD2 3.9Å; T105-R420 VanDerWaalsContact O-CA 3.27Å; T105-R420 WeakPolarHBondContact O-CA 3.28Å; T105-A421 HydrophobicContact CG2-CB 3.85Å; T105-A421 PolarHBondContact N-O 3.22Å; T105-A421 PolarHBondContact O-N 3.29Å
106S98.1Very high97Very high63 Ų6339.1 Ų39.144%0.44120%0.203SC..EExtended strand (participates in β ladder)trans-123.6137.8178.7-162.50000111K133S106-K133 WeakPolarHBondContact O-CE 3.49Å; S106-K133 PolarHBondContact O-NZ 3.06Å
107H98.7Very high97.5Very high9 Ų939.4 Ų39.44%0.04221%0.205CC..  trans-93.9176161-71.2-96.9000109.9G109 T125 S127 D129 S131 Y419H107-G109 VanDerWaalsContact C-N 3.33Å; H107-G109 WeakPolarHBondContact CB-O 3.39Å; H107-T125 PolarHBondContact NE2-OG1 3.44Å; H107-S127 WeakPolarHBondContact CB-OG 3.49Å; H107-S127 VanDerWaalsContact CG-CB 3.41Å; H107-S127 VanDerWaalsContact ND1-CB 3.3Å; H107-S127 WeakPolarHBondContact ND1-CB 3.38Å; H107-D129 IonicContact ND1-OD1 2.81Å; H107-D129 IonicContact ND1-OD2 3.64Å; H107-S131 PolarHBondContact ND1-OG 3.43Å; H107-S131 VanDerWaalsContact ND1-OG 3.09Å; H107-Y419 PolarHBondContact N-O 2.92Å
108K98.4Very high97.5Very high189 Ų18942.9 Ų42.982%0.82221%0.211SC*.SBendtrans-88.6-2.5173.4-62.7-178.1178.3179.30112.8D129K108-D129 HydrophobicContact CB-CB 3.98Å; K108-D129 WeakPolarHBondContact CB-OD2 3.32Å; K108-D129 PolarHBondContact N-OD2 3.45Å
109G98.5Very high97.6Very high7 Ų742.8 Ų42.87%0.07221%0.213CC..SBendtrans-150-180175.700000111.2H107 C111 S127 Y419H107-G109 VanDerWaalsContact C-N 3.33Å; H107-G109 WeakPolarHBondContact CB-O 3.39Å; G109-C111 PolarHBondContact O-N 3.33Å; G109-S127 PolarHBondContact O-OG 3.38Å; G109-Y419 VanDerWaalsContact C-CG 3.44Å; G109-Y419 VanDerWaalsContact O-CA 3.31Å; G109-Y419 WeakPolarHBondContact O-CA 3.29Å; G109-Y419 VanDerWaalsContact O-CB 3.25Å; G109-Y419 WeakPolarHBondContact O-CB 3.17Å
110P98.8Very high97.6Very high25 Ų2542.3 Ų42.316%0.16221%0.212CC..  trans-48.1128.5179-33.636.8000114.3R112 S127 A128 D417 Y419P110-R112 HydrophobicContact CB-CG 4.22Å; P110-S127 CarbonylContact O-C 3.48Å; P110-S127 VanDerWaalsContact O-CA 3.23Å; P110-S127 WeakPolarHBondContact O-CA 3.35Å; P110-S127 WeakPolarHBondContact O-CB 3.04Å; P110-S127 PolarHBondContact O-OG 3.2Å; P110-A128 HydrophobicContact CB-CB 4.09Å; P110-A128 HydrophobicContact CG-CB 4.26Å; P110-A128 PolarHBondContact O-N 3.39Å; P110-D417 WeakPolarHBondContact CB-OD1 3.46Å; P110-Y419 VanDerWaalsContact CD-CE1 3.42Å; P110-Y419 HydrophobicContact CG-CD1 4Å; P110-Y419 HydrophobicContact CG-CE1 3.78Å; P110-Y419 VanDerWaalsContact N-CD1 3.3Å
111C98.6Very high97.6Very high0 Ų043.2 Ų43.20%022%0.216CC..EExtended strand (participates in β ladder)trans-93.2114.7174.4-169.40000108.5G109 C415 S416G109-C111 PolarHBondContact O-N 3.33Å; C111-C415 HydrophobicContact CB-CB 4.13Å; C111-C415 CarbonylContact O-C 3.55Å; C111-C415 VanDerWaalsContact O-C 3.25Å; C111-C415 VanDerWaalsContact O-CB 3.26Å; C111-C415 WeakPolarHBondContact O-CB 3.19Å; C111-C415 VanDerWaalsContact SG-SG 3.68Å; C111-S416 PolarHBondContact N-O 3.2Å; C111-S416 CarbonylContact O-C 3.6Å; C111-S416 PolarHBondContact O-N 2.94Å
112R98.4Very high97.7Very high71 Ų7142.1 Ų42.127%0.26821%0.208SC..EExtended strand (participates in β ladder)trans-123-4-170.8-61-153.6-177.2128.9-3.3115.3P110 G126 E175 R401 C402 D417P110-R112 HydrophobicContact CB-CG 4.22Å; R112-G126 PolarHBondContact N-O 2.82Å; R112-E175 WeakPolarHBondContact CD-OE1 3.3Å; R112-E175 WeakPolarHBondContact CG-OE1 3.38Å; R112-E175 IonicContact CZ-OE1 2.9Å; R112-E175 IonicContact NE-OE1 3.09Å; R112-E175 PolarHBondContact NE-OE1 2.73Å; R112-E175 VanDerWaalsContact NH1-CD 3.35Å; R112-E175 IonicContact NH1-OE1 2.75Å; R112-E175 PolarHBondContact NH1-OE1 3.49Å; R112-E175 IonicContact NH1-OE2 2.79Å; R112-E175 PolarHBondContact NH1-OE2 3.09Å; R112-R401 HydrophobicContact CB-CB 4.34Å; R112-R401 HydrophobicContact CG-CB 4.26Å; R112-R401 HydrophobicContact CG-CG 4.25Å; R112-C402 VanDerWaalsContact O-CB 3.24Å; R112-C402 WeakPolarHBondContact O-CB 2.99Å; R112-D417 IonicContact CZ-OD1 3.15Å; R112-D417 IonicContact NE-OD1 2.76Å; R112-D417 PolarHBondContact NE-OD1 2.87Å; R112-D417 IonicContact NH2-OD1 3.41Å; R112-D417 PolarHBondContact NH2-OD1 2.83Å; R112-D417 VanDerWaalsContact NH2-OD1 3.09Å
113V98.8Very high97.8Very high11 Ų1141.5 Ų41.57%0.06720%0.204CC..EExtended strand (participates in β ladder)trans-143.2140.9175.564.90000111.1T125 G126 V176 L179V113-T125 CarbonylContact O-C 3.59Å; V113-T125 WeakPolarHBondContact O-CA 3.13Å; V113-G126 PolarHBondContact N-O 2.92Å; V113-G126 PolarHBondContact O-N 3.31Å; V113-V176 HydrophobicContact CG1-CG1 4.28Å; V113-V176 WeakPolarHBondContact CG1-O 3.2Å; V113-L179 HydrophobicContact CG1-CD1 3.93Å; V113-L179 HydrophobicContact CG1-CG 4.02Å; V113-L179 HydrophobicContact CG2-CG 4.45Å
114A98.8Very high97.9Very high4 Ų439.6 Ų39.63%0.03320%0.196CC..EExtended strand (participates in β ladder)trans-135.9160.5161.200000109.7I123 A124 T125 C402 V404 M413 C415A114-I123 HydrophobicContact CB-CG2 4.25Å; A114-A124 CarbonylContact C-O 3.59Å; A114-A124 WeakPolarHBondContact CA-O 3.44Å; A114-A124 WeakPolarHBondContact CB-O 3.46Å; A114-T125 HydrophobicContact CB-CG2 4.07Å; A114-C402 PolarHBondContact N-SG 3.14Å; A114-V404 HydrophobicContact CB-CG2 3.66Å; A114-V404 WeakPolarHBondContact O-CG1 3.41Å; A114-M413 HydrophobicContact CB-CB 4.34Å; A114-M413 HydrophobicContact CB-CG 3.93Å; A114-C415 VanDerWaalsContact CB-SG 3.5Å
115T98.8Very high98Very high30 Ų3036.9 Ų36.918%0.18418%0.18CC..EExtended strand (participates in β ladder)trans-146.6148168.7-1710000109.8I123 A124 L179 F181T115-I123 CarbonylContact O-C 3.54Å; T115-I123 WeakPolarHBondContact O-CA 3.35Å; T115-A124 HydrophobicContact CG2-CB 4.16Å; T115-A124 PolarHBondContact N-O 3.06Å; T115-A124 PolarHBondContact O-N 2.61Å; T115-L179 HydrophobicContact CG2-CB 3.56Å; T115-F181 HydrophobicContact CG2-CD2 3.81Å; T115-F181 HydrophobicContact CG2-CE2 3.99Å
116Y98.6Very high98Very high22 Ų2236.4 Ų36.49%0.08618%0.177CC..EExtended strand (participates in β ladder)trans-85.9149.5168.4-90-88.6000111L122 I123 T137 V404 S406 G411 F423Y116-L122 WeakPolarHBondContact CA-O 3.37Å; Y116-I123 HydrophobicContact CD1-CD1 4.29Å; Y116-I123 HydrophobicContact CD1-CG1 3.71Å; Y116-I123 HydrophobicContact CD2-CG1 4.37Å; Y116-I123 HydrophobicContact CE1-CD1 3.54Å; Y116-I123 HydrophobicContact CE1-CG1 3.45Å; Y116-I123 VanDerWaalsContact CE1-CG1 3.45Å; Y116-I123 HydrophobicContact CE2-CD1 3.86Å; Y116-I123 HydrophobicContact CE2-CG1 4.1Å; Y116-I123 HydrophobicContact CG-CG1 4.19Å; Y116-I123 VanDerWaalsContact OH-CD1 3.29Å; Y116-I123 WeakPolarHBondContact OH-CD1 3.36Å; Y116-T137 HydrophobicContact CE1-CG2 4.06Å; Y116-V404 HydrophobicContact CD2-CB 4.12Å; Y116-V404 HydrophobicContact CD2-CG2 3.77Å; Y116-V404 HydrophobicContact CE2-CG2 3.99Å; Y116-V404 WeakPolarHBondContact CE2-O 3.4Å; Y116-S406 VanDerWaalsContact CE2-N 3.33Å; Y116-G411 PolarHBondContact OH-O 3.24Å; Y116-F423 WeakPolarHBondContact OH-CE2 3.22Å
117S98.3Very high98Very high7 Ų733.4 Ų33.45%0.04916%0.156CC..  trans-69156.3156.657.10000109.9D119 G120 Q121 L122 F181S117-D119 VanDerWaalsContact CB-OD1 3.27Å; S117-D119 WeakPolarHBondContact CB-OD1 3.2Å; S117-D119 PolarHBondContact O-N 3.31Å; S117-D119 PolarHBondContact OG-OD1 3.21Å; S117-G120 PolarHBondContact O-N 3.16Å; S117-Q121 PolarHBondContact OG-N 2.9Å; S117-L122 PolarHBondContact N-O 3.38Å; S117-L122 WeakPolarHBondContact OG-CB 3.5Å; S117-L122 PolarHBondContact OG-N 3.4Å; S117-L122 PolarHBondContact OG-O 3.09Å; S117-F181 VanDerWaalsContact N-CD2 3.33Å
118R93.1Very high98Very high120 Ų12034.6 Ų34.645%0.45317%0.167SC..THydrogen-bonded Turntrans-62.9-30-174.4-73.7-168.1170.4-168.3-3.7114.2G120 P227 P407R118-G120 VanDerWaalsContact C-N 3.29Å; R118-P227 VanDerWaalsContact NH2-CA 3.3Å; R118-P407 WeakPolarHBondContact O-CG 3.36Å
119D94.1Very high98Very high81 Ų8127.9 Ų27.943%0.43314%0.14SC..THydrogen-bonded Turntrans-78.3-11.8175.259.63.8000113.5S117 Q121 T408S117-D119 VanDerWaalsContact CB-OD1 3.27Å; S117-D119 WeakPolarHBondContact CB-OD1 3.2Å; S117-D119 PolarHBondContact O-N 3.31Å; S117-D119 PolarHBondContact OG-OD1 3.21Å; D119-Q121 VanDerWaalsContact C-N 3.3Å; D119-Q121 HydrophobicContact CB-CG 4.33Å; D119-Q121 PolarHBondContact OD1-N 3.12Å; D119-T408 PolarHBondContact O-OG1 2.94Å; D119-T408 VanDerWaalsContact O-OG1 3.14Å
120G96.2Very high98Very high1 Ų128.1 Ų28.11%0.0114%0.142CC..SBendtrans79.43.3-177.700000115.2S117 R118 T137S117-G120 PolarHBondContact O-N 3.16Å; R118-G120 VanDerWaalsContact C-N 3.29Å; G120-T137 PolarHBondContact O-OG1 2.86Å
121Q97.4Very high98Very high102 Ų10227.1 Ų27.148%0.47714%0.136SC..SBendtrans-81.1-28.4-175.8-65.1-173.66.800113.4S117 D119 T137S117-Q121 PolarHBondContact OG-N 2.9Å; D119-Q121 VanDerWaalsContact C-N 3.3Å; D119-Q121 HydrophobicContact CB-CG 4.33Å; D119-Q121 PolarHBondContact OD1-N 3.12Å; Q121-T137 WeakPolarHBondContact O-CG2 3.16Å; Q121-T137 PolarHBondContact O-N 3.41Å; Q121-T137 PolarHBondContact O-OG1 2.78Å
122L98.6Very high98Very high22 Ų2227.2 Ų27.212%0.11514%0.136CC..EExtended strand (participates in β ladder)trans-120147.5-176.6-57.1178.9000111.4Y116 S117 I134 L135 D136 I166 F181 Y202Y116-L122 WeakPolarHBondContact CA-O 3.37Å; S117-L122 PolarHBondContact N-O 3.38Å; S117-L122 WeakPolarHBondContact OG-CB 3.5Å; S117-L122 PolarHBondContact OG-N 3.4Å; S117-L122 PolarHBondContact OG-O 3.09Å; L122-I134 HydrophobicContact CB-CG2 4.35Å; L122-I134 HydrophobicContact CD1-CG2 4.33Å; L122-I134 HydrophobicContact CD2-CG2 4.42Å; L122-L135 CarbonylContact C-O 3.57Å; L122-L135 VanDerWaalsContact CA-O 3.31Å; L122-L135 WeakPolarHBondContact CA-O 3.48Å; L122-D136 HydrophobicContact CD2-CB 4.25Å; L122-I166 HydrophobicContact CD2-CD1 3.75Å; L122-F181 HydrophobicContact CB-CE1 4.22Å; L122-F181 HydrophobicContact CB-CE2 4.36Å; L122-F181 HydrophobicContact CB-CZ 3.8Å; L122-F181 HydrophobicContact CD1-CE1 4.19Å; L122-Y202 HydrophobicContact CD1-CE2 3.89Å
123I98.9Very high98Very high0 Ų025.2 Ų25.20%013%0.129CC..EExtended strand (participates in β ladder)trans-127.1128.7170.8-56.1176.4000107.9A114 T115 Y116 T125 I134 L135 T137 M140 M413 F423A114-I123 HydrophobicContact CB-CG2 4.25Å; T115-I123 CarbonylContact O-C 3.54Å; T115-I123 WeakPolarHBondContact O-CA 3.35Å; Y116-I123 HydrophobicContact CD1-CD1 4.29Å; Y116-I123 HydrophobicContact CD1-CG1 3.71Å; Y116-I123 HydrophobicContact CD2-CG1 4.37Å; Y116-I123 HydrophobicContact CE1-CD1 3.54Å; Y116-I123 HydrophobicContact CE1-CG1 3.45Å; Y116-I123 VanDerWaalsContact CE1-CG1 3.45Å; Y116-I123 HydrophobicContact CE2-CD1 3.86Å; Y116-I123 HydrophobicContact CE2-CG1 4.1Å; Y116-I123 HydrophobicContact CG-CG1 4.19Å; Y116-I123 VanDerWaalsContact OH-CD1 3.29Å; Y116-I123 WeakPolarHBondContact OH-CD1 3.36Å; I123-T125 HydrophobicContact CG2-CG2 4.3Å; I123-I134 CarbonylContact O-C 3.55Å; I123-I134 WeakPolarHBondContact O-CA 3.15Å; I123-L135 PolarHBondContact N-O 2.8Å; I123-L135 WeakPolarHBondContact O-CD1 3.46Å; I123-L135 PolarHBondContact O-N 2.74Å; I123-T137 HydrophobicContact CD1-CG2 3.79Å; I123-T137 HydrophobicContact CG1-CG2 3.83Å; I123-M140 HydrophobicContact CD1-CE 3.93Å; I123-M413 HydrophobicContact CB-CE 4.36Å; I123-M413 HydrophobicContact CD1-CB 4.18Å; I123-M413 HydrophobicContact CD1-CE 3.73Å; I123-M413 HydrophobicContact CG2-CB 4.15Å; I123-M413 HydrophobicContact CG2-CE 3.92Å; I123-M413 HydrophobicContact CG2-CG 4.14Å; I123-F423 HydrophobicContact CD1-CD2 3.82Å; I123-F423 HydrophobicContact CD1-CE2 4.03Å
124A98.9Very high98Very high0 Ų024.7 Ų24.70%013%0.126CC..EExtended strand (participates in β ladder)trans-101.6136.7168.500000109.4A114 T115 I132 K133 I134 L179 F181 L188A114-A124 CarbonylContact C-O 3.59Å; A114-A124 WeakPolarHBondContact CA-O 3.44Å; A114-A124 WeakPolarHBondContact CB-O 3.46Å; T115-A124 HydrophobicContact CG2-CB 4.16Å; T115-A124 PolarHBondContact N-O 3.06Å; T115-A124 PolarHBondContact O-N 2.61Å; A124-I132 HydrophobicContact CB-CG2 4.49Å; A124-K133 CarbonylContact C-O 3.58Å; A124-K133 WeakPolarHBondContact CA-O 3.46Å; A124-I134 HydrophobicContact CB-CG1 4.35Å; A124-L179 HydrophobicContact CB-CD1 3.87Å; A124-F181 HydrophobicContact CB-CE2 3.68Å; A124-F181 HydrophobicContact CB-CZ 3.67Å; A124-L188 HydrophobicContact CB-CD1 3.83Å; A124-L188 HydrophobicContact CB-CD2 3.78Å
125T98.9Very high98Very high0 Ų024.5 Ų24.50%013%0.125CC..EExtended strand (participates in β ladder)trans-120.6137.4174.663.10000110.4H107 V113 A114 I123 I132 K133 L135 M413 A421H107-T125 PolarHBondContact NE2-OG1 3.44Å; V113-T125 CarbonylContact O-C 3.59Å; V113-T125 WeakPolarHBondContact O-CA 3.13Å; A114-T125 HydrophobicContact CB-CG2 4.07Å; I123-T125 HydrophobicContact CG2-CG2 4.3Å; T125-I132 CarbonylContact O-C 3.49Å; T125-I132 VanDerWaalsContact O-CA 3.26Å; T125-I132 WeakPolarHBondContact O-CA 3.39Å; T125-I132 WeakPolarHBondContact O-CG2 3.49Å; T125-K133 PolarHBondContact N-O 2.91Å; T125-K133 PolarHBondContact O-N 2.97Å; T125-L135 HydrophobicContact CG2-CD1 3.76Å; T125-M413 HydrophobicContact CG2-CG 4.34Å; T125-A421 HydrophobicContact CG2-CB 3.89Å
126G98.8Very high98Very high0 Ų024.7 Ų24.70%012%0.124CC..EExtended strand (participates in β ladder)trans-124.1148.8-179.700000111.5R112 V113R112-G126 PolarHBondContact N-O 2.82Å; V113-G126 PolarHBondContact N-O 2.92Å; V113-G126 PolarHBondContact O-N 3.31Å
127S98.8Very high97.9Very high0 Ų024.1 Ų24.10%012%0.123CC..EExtended strand (participates in β ladder)trans-140.7161.6-168.3149.30000112.9H107 G109 P110 D129 A130 S131 V176H107-S127 WeakPolarHBondContact CB-OG 3.49Å; H107-S127 VanDerWaalsContact CG-CB 3.41Å; H107-S127 VanDerWaalsContact ND1-CB 3.3Å; H107-S127 WeakPolarHBondContact ND1-CB 3.38Å; G109-S127 PolarHBondContact O-OG 3.38Å; P110-S127 CarbonylContact O-C 3.48Å; P110-S127 VanDerWaalsContact O-CA 3.23Å; P110-S127 WeakPolarHBondContact O-CA 3.35Å; P110-S127 WeakPolarHBondContact O-CB 3.04Å; P110-S127 PolarHBondContact O-OG 3.2Å; S127-D129 WeakPolarHBondContact CB-OD1 3.2Å; S127-D129 PolarHBondContact O-N 3.01Å; S127-D129 PolarHBondContact OG-N 2.81Å; S127-D129 PolarHBondContact OG-OD1 2.86Å; S127-A130 PolarHBondContact O-N 3.42Å; S127-A130 VanDerWaalsContact O-N 3.13Å; S127-S131 PolarHBondContact N-O 3.41Å; S127-V176 PolarHBondContact O-N 3.07Å; S127-V176 VanDerWaalsContact O-N 3.11Å
128A98.7Very high97.8Very high34 Ų3430 Ų3028%0.28115%0.15SC..THydrogen-bonded Turntrans-64.9-15.1172.100000113.8P110 A130 E175P110-A128 HydrophobicContact CB-CB 4.09Å; P110-A128 HydrophobicContact CG-CB 4.26Å; P110-A128 PolarHBondContact O-N 3.39Å; A128-A130 PolarHBondContact O-N 3.19Å; A128-E175 HydrophobicContact CB-CB 4.21Å; A128-E175 HydrophobicContact CB-CG 4.13Å
129D98.4Very high98Very high48 Ų4828.3 Ų28.326%0.25714%0.144SC..THydrogen-bonded Turntrans-77.312.7168.674.6-8.5000114H107 K108 S127 S131H107-D129 IonicContact ND1-OD1 2.81Å; H107-D129 IonicContact ND1-OD2 3.64Å; K108-D129 HydrophobicContact CB-CB 3.98Å; K108-D129 WeakPolarHBondContact CB-OD2 3.32Å; K108-D129 PolarHBondContact N-OD2 3.45Å; S127-D129 WeakPolarHBondContact CB-OD1 3.2Å; S127-D129 PolarHBondContact O-N 3.01Å; S127-D129 PolarHBondContact OG-N 2.81Å; S127-D129 PolarHBondContact OG-OD1 2.86Å; D129-S131 PolarHBondContact O-N 2.76Å; D129-S131 WeakPolarHBondContact OD1-CB 3.27Å; D129-S131 PolarHBondContact OD1-N 3.13Å; D129-S131 VanDerWaalsContact OD1-N 3.08Å; D129-S131 PolarHBondContact OD1-OG 2.92Å; D129-S131 PolarHBondContact OD2-OG 3.48Å; D129-S131 VanDerWaalsContact OD2-OG 3.14Å
130A98.5Very high98.1Very high13 Ų1324.5 Ų24.511%0.10712%0.123CC..SBendtrans59.513.7-179.200000115.1S127 A128 H172 D174S127-A130 PolarHBondContact O-N 3.42Å; S127-A130 VanDerWaalsContact O-N 3.13Å; A128-A130 PolarHBondContact O-N 3.19Å; A130-H172 HydrophobicContact CB-CB 4.04Å; A130-H172 WeakPolarHBondContact CB-O 3.48Å; A130-D174 VanDerWaalsContact CB-O 3.31Å; A130-D174 WeakPolarHBondContact CB-O 3.36Å
131S98.5Very high98Very high4 Ų426.4 Ų26.43%0.02813%0.133CC..EExtended strand (participates in β ladder)trans-100.9154.3178.576.70000112.6H107 S127 D129 Y170H107-S131 PolarHBondContact ND1-OG 3.43Å; H107-S131 VanDerWaalsContact ND1-OG 3.09Å; S127-S131 PolarHBondContact N-O 3.41Å; D129-S131 PolarHBondContact O-N 2.76Å; D129-S131 WeakPolarHBondContact OD1-CB 3.27Å; D129-S131 PolarHBondContact OD1-N 3.13Å; D129-S131 VanDerWaalsContact OD1-N 3.08Å; D129-S131 PolarHBondContact OD1-OG 2.92Å; D129-S131 PolarHBondContact OD2-OG 3.48Å; D129-S131 VanDerWaalsContact OD2-OG 3.14Å; S131-Y170 VanDerWaalsContact CB-CE1 3.48Å
132I98.9Very high97.8Very high1 Ų123.9 Ų23.91%0.00513%0.129CC..EExtended strand (participates in β ladder)trans-123.4137.6173.8-53.1164.7000108.6A124 T125 T168 L169 V176 L179 L188 S190 F200A124-I132 HydrophobicContact CB-CG2 4.49Å; T125-I132 CarbonylContact O-C 3.49Å; T125-I132 VanDerWaalsContact O-CA 3.26Å; T125-I132 WeakPolarHBondContact O-CA 3.39Å; T125-I132 WeakPolarHBondContact O-CG2 3.49Å; I132-T168 CarbonylContact O-C 3.58Å; I132-T168 WeakPolarHBondContact O-CA 3.49Å; I132-L169 HydrophobicContact CB-CB 4.16Å; I132-L169 HydrophobicContact CB-CD1 4.33Å; I132-L169 HydrophobicContact CG2-CD1 4.25Å; I132-L169 PolarHBondContact N-O 3.11Å; I132-L169 VanDerWaalsContact N-O 3.07Å; I132-L169 PolarHBondContact O-N 3.05Å; I132-V176 HydrophobicContact CD1-CG1 4.41Å; I132-V176 HydrophobicContact CD1-CG2 4.38Å; I132-V176 HydrophobicContact CG1-CG1 4.21Å; I132-V176 HydrophobicContact CG1-CG2 3.95Å; I132-L179 HydrophobicContact CD1-CD2 3.97Å; I132-L179 HydrophobicContact CG1-CD2 4.25Å; I132-L179 HydrophobicContact CG2-CD1 4.31Å; I132-L179 HydrophobicContact CG2-CD2 4.15Å; I132-L188 HydrophobicContact CG2-CD2 3.7Å; I132-S190 VanDerWaalsContact CD1-OG 3.25Å; I132-S190 WeakPolarHBondContact CD1-OG 3.43Å; I132-F200 HydrophobicContact CD1-CD2 4.41Å; I132-F200 HydrophobicContact CD1-CE2 3.81Å; I132-F200 HydrophobicContact CD1-CZ 4.21Å
133K98.8Very high97.4Very high30 Ų3024.3 Ų24.313%0.1313%0.13CC..EExtended strand (participates in β ladder)trans-111.8140.3168.1-63.1173.1-167.3-78.70109.1T105 S106 A124 T125 L135 V165 R167 T168T105-K133 HydrophobicContact CG2-CD 4.19Å; S106-K133 WeakPolarHBondContact O-CE 3.49Å; S106-K133 PolarHBondContact O-NZ 3.06Å; A124-K133 CarbonylContact C-O 3.58Å; A124-K133 WeakPolarHBondContact CA-O 3.46Å; T125-K133 PolarHBondContact N-O 2.91Å; T125-K133 PolarHBondContact O-N 2.97Å; K133-L135 HydrophobicContact CB-CD1 3.99Å; K133-V165 HydrophobicContact CB-CG1 3.96Å; K133-V165 HydrophobicContact CD-CG1 4.33Å; K133-V165 HydrophobicContact CD-CG2 4.36Å; K133-V165 HydrophobicContact CG-CG1 4.07Å; K133-R167 WeakPolarHBondContact CA-O 3.32Å; K133-T168 HydrophobicContact CG-CG2 4.23Å
134I98.8Very high96.9Very high0 Ų025.9 Ų25.90%014%0.141CC..EExtended strand (participates in β ladder)trans-108.3126.6163.5-57.2178.3000106.9L122 I123 A124 V165 I166 R167 L169 F181 L188 Y202L122-I134 HydrophobicContact CB-CG2 4.35Å; L122-I134 HydrophobicContact CD1-CG2 4.33Å; L122-I134 HydrophobicContact CD2-CG2 4.42Å; I123-I134 CarbonylContact O-C 3.55Å; I123-I134 WeakPolarHBondContact O-CA 3.15Å; A124-I134 HydrophobicContact CB-CG1 4.35Å; I134-V165 CarbonylContact O-C 3.52Å; I134-I166 HydrophobicContact CB-CG1 4.23Å; I134-I166 HydrophobicContact CG2-CD1 3.94Å; I134-I166 HydrophobicContact CG2-CG1 3.91Å; I134-I166 VanDerWaalsContact O-CG1 3.31Å; I134-I166 WeakPolarHBondContact O-CG1 3.35Å; I134-I166 PolarHBondContact O-N 3.49Å; I134-R167 HydrophobicContact CB-CB 3.92Å; I134-R167 HydrophobicContact CB-CG 4.28Å; I134-R167 HydrophobicContact CD1-CB 4.17Å; I134-R167 HydrophobicContact CD1-CG 4.26Å; I134-R167 HydrophobicContact CG1-CB 4.17Å; I134-R167 PolarHBondContact N-O 3.2Å; I134-R167 PolarHBondContact O-N 3.14Å; I134-L169 HydrophobicContact CD1-CD1 4.24Å; I134-F181 HydrophobicContact CD1-CE1 4.36Å; I134-F181 HydrophobicContact CG2-CE1 4.35Å; I134-F181 HydrophobicContact CG2-CZ 4.11Å; I134-L188 HydrophobicContact CD1-CD2 4.07Å; I134-L188 HydrophobicContact CG1-CD2 4.13Å; I134-Y202 HydrophobicContact CD1-CD1 3.76Å; I134-Y202 HydrophobicContact CD1-CD2 4.21Å; I134-Y202 HydrophobicContact CD1-CE1 4.46Å; I134-Y202 HydrophobicContact CD1-CG 3.61Å
135L98.7Very high96.4Very high0 Ų029.3 Ų29.30%017%0.17CC..EExtended strand (participates in β ladder)trans-115.8144.1-177.6-57.297.1000110Y103 T105 L122 I123 T125 K133 M140 P164 V165Y103-L135 HydrophobicContact CD1-CD2 4.21Å; Y103-L135 HydrophobicContact CE1-CD2 3.96Å; T105-L135 HydrophobicContact CG2-CD2 3.9Å; L122-L135 CarbonylContact C-O 3.57Å; L122-L135 VanDerWaalsContact CA-O 3.31Å; L122-L135 WeakPolarHBondContact CA-O 3.48Å; I123-L135 PolarHBondContact N-O 2.8Å; I123-L135 WeakPolarHBondContact O-CD1 3.46Å; I123-L135 PolarHBondContact O-N 2.74Å; T125-L135 HydrophobicContact CG2-CD1 3.76Å; K133-L135 HydrophobicContact CB-CD1 3.99Å; L135-M140 HydrophobicContact CB-CE 3.95Å; L135-M140 HydrophobicContact CB-SD 4.07Å; L135-M140 HydrophobicContact CD2-SD 3.79Å; L135-P164 VanDerWaalsContact CA-O 3.26Å; L135-P164 WeakPolarHBondContact CA-O 3.45Å; L135-V165 HydrophobicContact CD2-CG2 3.96Å; L135-V165 HydrophobicContact CG-CG2 4.19Å
136D98.3Very high95.8Very high33 Ų3332 Ų3218%0.17618%0.183CC..EExtended strand (participates in β ladder)trans-101.5123.4176.4179-48.6000109.3L122 E138 R139 M140 P164 I166L122-D136 HydrophobicContact CD2-CB 4.25Å; D136-E138 PolarHBondContact OD1-N 3.08Å; D136-R139 HydrophobicContact CB-CB 4.04Å; D136-R139 HydrophobicContact CB-CG 3.95Å; D136-R139 PolarHBondContact O-N 3.36Å; D136-R139 PolarHBondContact OD1-N 2.87Å; D136-R139 IonicContact OD2-NE 3.95Å; D136-M140 WeakPolarHBondContact O-CG 3.03Å; D136-M140 PolarHBondContact O-N 2.93Å; D136-P164 PolarHBondContact N-O 3.37Å; D136-I166 HydrophobicContact CB-CD1 4.49Å; D136-I166 HydrophobicContact CB-CG2 3.78Å
137T97.2Very high95.3Very high11 Ų1135.8 Ų35.87%0.06721%0.208CC..Hα-helixtrans-68.9-38.6-173.2570000112.6Y116 G120 Q121 I123 M140 L141 F423Y116-T137 HydrophobicContact CE1-CG2 4.06Å; G120-T137 PolarHBondContact O-OG1 2.86Å; Q121-T137 WeakPolarHBondContact O-CG2 3.16Å; Q121-T137 PolarHBondContact O-N 3.41Å; Q121-T137 PolarHBondContact O-OG1 2.78Å; I123-T137 HydrophobicContact CD1-CG2 3.79Å; I123-T137 HydrophobicContact CG1-CG2 3.83Å; T137-M140 HydrophobicContact CG2-CE 3.86Å; T137-M140 PolarHBondContact O-N 3.37Å; T137-L141 WeakPolarHBondContact O-CG 3.43Å; T137-L141 PolarHBondContact O-N 2.81Å; T137-F423 HydrophobicContact CG2-CE2 4.27Å; T137-F423 HydrophobicContact CG2-CZ 4.32Å
138E95.8Very high94.5Very high131 Ų13141.9 Ų41.961%0.61224%0.239SC*.Hα-helixtrans-65.8-41.1177-65-171.317300110.9D136 M140 L141 A142D136-E138 PolarHBondContact OD1-N 3.08Å; E138-M140 PolarHBondContact O-N 3.23Å; E138-L141 PolarHBondContact O-N 3.22Å; E138-A142 WeakPolarHBondContact O-CB 3.46Å; E138-A142 PolarHBondContact O-N 2.99Å
139R96.1Very high93.8Very high84 Ų8447.6 Ų47.632%0.31726%0.26SS..Hα-helixtrans-65.1-37.9174.7-65.9-178-172.8-144.8-16.3112.6D136 L141 K143 E161 H163 P164D136-R139 HydrophobicContact CB-CB 4.04Å; D136-R139 HydrophobicContact CB-CG 3.95Å; D136-R139 PolarHBondContact O-N 3.36Å; D136-R139 PolarHBondContact OD1-N 2.87Å; D136-R139 IonicContact OD2-NE 3.95Å; R139-L141 VanDerWaalsContact C-N 3.34Å; R139-K143 VanDerWaalsContact O-CB 3.26Å; R139-K143 WeakPolarHBondContact O-CB 3.25Å; R139-K143 PolarHBondContact O-N 2.61Å; R139-E161 PolarHBondContact NH1-O 3.01Å; R139-E161 PolarHBondContact NH2-O 3.47Å; R139-E161 VanDerWaalsContact NH2-O 3.14Å; R139-H163 WeakPolarHBondContact CD-O 3.41Å; R139-H163 PolarHBondContact NH1-O 2.82Å; R139-P164 HydrophobicContact CB-CB 4.16Å; R139-P164 HydrophobicContact CB-CG 4.32Å
140M96.6Very high93Very high0 Ų049 Ų490%027%0.27CS..Hα-helixtrans-61.3-44.1173.8-73.8-173.3-71.700111.2Y103 I123 L135 D136 T137 E138 S144 P164 M413 F423Y103-M140 HydrophobicContact CD1-CG 3.63Å; Y103-M140 HydrophobicContact CD1-SD 3.64Å; Y103-M140 HydrophobicContact CE1-CG 4.33Å; Y103-M140 HydrophobicContact CE1-SD 4.48Å; Y103-M140 HydrophobicContact CG-CB 4.23Å; Y103-M140 HydrophobicContact CG-CG 3.78Å; Y103-M140 HydrophobicContact CG-SD 4.18Å; I123-M140 HydrophobicContact CD1-CE 3.93Å; L135-M140 HydrophobicContact CB-CE 3.95Å; L135-M140 HydrophobicContact CB-SD 4.07Å; L135-M140 HydrophobicContact CD2-SD 3.79Å; D136-M140 WeakPolarHBondContact O-CG 3.03Å; D136-M140 PolarHBondContact O-N 2.93Å; T137-M140 HydrophobicContact CG2-CE 3.86Å; T137-M140 PolarHBondContact O-N 3.37Å; E138-M140 PolarHBondContact O-N 3.23Å; M140-S144 WeakPolarHBondContact O-CB 3.26Å; M140-S144 PolarHBondContact O-N 3.13Å; M140-S144 VanDerWaalsContact O-N 3.11Å; M140-P164 HydrophobicContact CB-CB 4.43Å; M140-P164 HydrophobicContact CG-CB 3.56Å; M140-P164 HydrophobicContact CG-CG 4.43Å; M140-M413 HydrophobicContact CE-CE 4.35Å; M140-M413 HydrophobicContact SD-CE 4.2Å; M140-F423 HydrophobicContact CB-CD1 3.62Å; M140-F423 HydrophobicContact CB-CE1 3.89Å; M140-F423 HydrophobicContact CB-CG 4.48Å; M140-F423 HydrophobicContact CE-CB 4.25Å; M140-F423 HydrophobicContact CE-CD1 3.95Å; M140-F423 HydrophobicContact CE-CD2 3.97Å; M140-F423 HydrophobicContact CE-CE1 4.26Å; M140-F423 HydrophobicContact CE-CE2 4.3Å; M140-F423 HydrophobicContact CE-CG 3.78Å; M140-F423 HydrophobicContact CE-CZ 4.42Å; M140-F423 HydrophobicContact CG-CD1 4.31Å; M140-F423 HydrophobicContact SD-CB 3.65Å; M140-F423 HydrophobicContact SD-CD1 3.86Å; M140-F423 HydrophobicContact SD-CD2 4.47Å; M140-F423 HydrophobicContact SD-CG 3.74Å
141L94.8Very high92.1Very high42 Ų4251.9 Ų51.922%0.2228%0.282CS..Hα-helixtrans-65.4-48.3176.4-68.1174.1000111.9C102 T137 E138 R139 K143 S144 A145 F423 Y425C102-L141 HydrophobicContact CB-CD2 4.24Å; T137-L141 WeakPolarHBondContact O-CG 3.43Å; T137-L141 PolarHBondContact O-N 2.81Å; E138-L141 PolarHBondContact O-N 3.22Å; R139-L141 VanDerWaalsContact C-N 3.34Å; L141-K143 PolarHBondContact O-N 3.01Å; L141-S144 WeakPolarHBondContact O-CB 3.47Å; L141-S144 PolarHBondContact O-N 2.9Å; L141-S144 VanDerWaalsContact O-N 3.15Å; L141-S144 PolarHBondContact O-OG 3.08Å; L141-A145 PolarHBondContact O-N 2.84Å; L141-A145 VanDerWaalsContact O-N 3.15Å; L141-F423 HydrophobicContact CD2-CE1 3.8Å; L141-F423 HydrophobicContact CD2-CZ 4.4Å; L141-F423 HydrophobicContact CG-CE1 3.96Å; L141-F423 HydrophobicContact CG-CZ 4.46Å; L141-Y425 HydrophobicContact CD1-CD1 4.32Å; L141-Y425 HydrophobicContact CD1-CD2 4.29Å; L141-Y425 HydrophobicContact CD1-CE1 4.13Å; L141-Y425 HydrophobicContact CD1-CE2 4.1Å; L141-Y425 HydrophobicContact CD1-CG 4.41Å; L141-Y425 HydrophobicContact CD2-CD1 3.68Å; L141-Y425 HydrophobicContact CD2-CD2 4.09Å; L141-Y425 HydrophobicContact CD2-CE1 4.3Å; L141-Y425 HydrophobicContact CD2-CG 3.58Å
142A92.1Very high91.2Very high48 Ų4859.1 Ų59.140%0.39732%0.317SS..Hα-helixtrans-58-48.5178.100000111.3E138 S144 A145 M146E138-A142 WeakPolarHBondContact O-CB 3.46Å; E138-A142 PolarHBondContact O-N 2.99Å; A142-S144 PolarHBondContact O-N 2.98Å; A142-A145 PolarHBondContact O-N 2.98Å; A142-A145 VanDerWaalsContact O-N 3.1Å; A142-M146 WeakPolarHBondContact O-CG 3.43Å; A142-M146 PolarHBondContact O-N 3.28Å; A142-M146 VanDerWaalsContact O-N 3.11Å
143K90.3Very high90.5Very high31 Ų3165.5 Ų65.514%0.13535%0.352CS..Hα-helixtrans-61.3-34.1178.6-164.562.3160.1-174.40112.4R139 L141 A145 M146 M151 E154 N159 P164R139-K143 VanDerWaalsContact O-CB 3.26Å; R139-K143 WeakPolarHBondContact O-CB 3.25Å; R139-K143 PolarHBondContact O-N 2.61Å; L141-K143 PolarHBondContact O-N 3.01Å; K143-A145 VanDerWaalsContact C-N 3.33Å; K143-M146 HydrophobicContact CD-SD 3.98Å; K143-M151 HydrophobicContact CD-CE 4.19Å; K143-E154 IonicContact NZ-OE1 3.85Å; K143-E154 IonicContact NZ-OE2 2.75Å; K143-E154 PolarHBondContact NZ-OE2 3.21Å; K143-N159 PolarHBondContact NZ-OD1 2.69Å; K143-P164 HydrophobicContact CB-CG 3.95Å; K143-P164 HydrophobicContact CG-CG 4.23Å
144S89.6Confident89.7Confident33 Ų3365.7 Ų65.723%0.23135%0.353CS..Hα-helixtrans-73.2-22.2178.279.50000114.2C102 M140 L141 A142 R427C102-S144 WeakPolarHBondContact O-CB 3.48Å; M140-S144 WeakPolarHBondContact O-CB 3.26Å; M140-S144 PolarHBondContact O-N 3.13Å; M140-S144 VanDerWaalsContact O-N 3.11Å; L141-S144 WeakPolarHBondContact O-CB 3.47Å; L141-S144 PolarHBondContact O-N 2.9Å; L141-S144 VanDerWaalsContact O-N 3.15Å; L141-S144 PolarHBondContact O-OG 3.08Å; A142-S144 PolarHBondContact O-N 2.98Å; S144-R427 VanDerWaalsContact C-NH2 3.3Å; S144-R427 VanDerWaalsContact CB-NH2 3.28Å; S144-R427 PolarHBondContact O-NH2 3.46Å; S144-R427 PolarHBondContact OG-NH2 3.27Å
145A88.6Confident89Confident73 Ų7369.3 Ų69.360%0.60338%0.375SS*.Hα-helixtrans-99.2-10.1-179.500000113.1L141 A142 K143L141-A145 PolarHBondContact O-N 2.84Å; L141-A145 VanDerWaalsContact O-N 3.15Å; A142-A145 PolarHBondContact O-N 2.98Å; A142-A145 VanDerWaalsContact O-N 3.1Å; K143-A145 VanDerWaalsContact C-N 3.33Å
146M86.3Confident88.3Confident56 Ų5673.5 Ų73.528%0.27641%0.41SS..SBendtrans-68.2130.4-179.6-81.7172.6178.400111.9A142 K143 M151A142-M146 WeakPolarHBondContact O-CG 3.43Å; A142-M146 PolarHBondContact O-N 3.28Å; A142-M146 VanDerWaalsContact O-N 3.11Å; K143-M146 HydrophobicContact CD-SD 3.98Å; M146-M151 HydrophobicContact CB-CG 3.91Å; M146-M151 HydrophobicContact CB-SD 4.27Å
147P87.4Confident87.4Confident80 Ų8078.2 Ų78.252%0.51943%0.431SS..  trans-61.8144.3172.5-22.333000112.3E149 V150 M151P147-E149 PolarHBondContact O-N 3.43Å; P147-V150 HydrophobicContact CB-CG2 4.26Å; P147-V150 HydrophobicContact CG-CG2 4.33Å; P147-V150 PolarHBondContact O-N 2.99Å; P147-M151 PolarHBondContact O-N 3.35Å; P147-M151 VanDerWaalsContact O-N 3.14Å
148I81.8Confident86.7Confident127 Ų12782.1 Ų82.165%0.65145%0.448SS*.Hα-helixtrans-56.1-38.7-178-63.2171.1000111.7V150 M151 M152I148-V150 VanDerWaalsContact C-N 3.32Å; I148-V150 PolarHBondContact O-N 3.45Å; I148-M151 PolarHBondContact O-N 2.86Å; I148-M152 HydrophobicContact CG2-CG 4.39Å; I148-M152 HydrophobicContact CG2-SD 4.22Å; I148-M152 WeakPolarHBondContact O-CG 3.18Å; I148-M152 PolarHBondContact O-N 2.91Å
149E84.8Confident86Confident154 Ų15478.9 Ų78.972%0.7244%0.435SS*.Hα-helixtrans-61.1-39.3178.5-63.6178.5-176.500112.6P147 N153P147-E149 PolarHBondContact O-N 3.43Å; E149-N153 PolarHBondContact O-N 2.97Å; E149-N153 PolarHBondContact O-ND2 2.87Å
150V81.4Confident85.3Confident78 Ų7881.7 Ų81.747%0.47345%0.453SS..Hα-helixtrans-69.5-42.5177.3-179.10000109.7P147 I148 M152 N153 E154P147-V150 HydrophobicContact CB-CG2 4.26Å; P147-V150 HydrophobicContact CG-CG2 4.33Å; P147-V150 PolarHBondContact O-N 2.99Å; I148-V150 VanDerWaalsContact C-N 3.32Å; I148-V150 PolarHBondContact O-N 3.45Å; V150-M152 VanDerWaalsContact C-N 3.31Å; V150-M152 PolarHBondContact O-N 3.01Å; V150-N153 PolarHBondContact O-N 3.08Å; V150-N153 VanDerWaalsContact O-N 3.16Å; V150-E154 PolarHBondContact O-N 3.3Å
151M79.4Confident84.6Confident74 Ų7486.9 Ų86.937%0.36548%0.478SS..Hα-helixtrans-62.5-36.1178.4-63.4178.467.400112.9K143 M146 P147 I148 N153K143-M151 HydrophobicContact CD-CE 4.19Å; M146-M151 HydrophobicContact CB-CG 3.91Å; M146-M151 HydrophobicContact CB-SD 4.27Å; P147-M151 PolarHBondContact O-N 3.35Å; P147-M151 VanDerWaalsContact O-N 3.14Å; I148-M151 PolarHBondContact O-N 2.86Å; M151-N153 VanDerWaalsContact C-N 3.28Å; M151-N153 PolarHBondContact O-N 2.95Å
152M80.2Confident84.3Confident156 Ų15688.3 Ų88.377%0.76849%0.486SS*.Hα-helixtrans-71.3-23.8177.7-74.7-175.8142.200113.2I148 V150I148-M152 HydrophobicContact CG2-CG 4.39Å; I148-M152 HydrophobicContact CG2-SD 4.22Å; I148-M152 WeakPolarHBondContact O-CG 3.18Å; I148-M152 PolarHBondContact O-N 2.91Å; V150-M152 VanDerWaalsContact C-N 3.31Å; V150-M152 PolarHBondContact O-N 3.01Å
153N82.9Confident84.3Confident135 Ų13589.2 Ų89.272%0.72248%0.481SS*.Hα-helixtrans-97.4-2-178.8-68.8-21.6000113.2E149 V150 M151 T155E149-N153 PolarHBondContact O-N 2.97Å; E149-N153 PolarHBondContact O-ND2 2.87Å; V150-N153 PolarHBondContact O-N 3.08Å; V150-N153 VanDerWaalsContact O-N 3.16Å; M151-N153 VanDerWaalsContact C-N 3.28Å; M151-N153 PolarHBondContact O-N 2.95Å; N153-T155 PolarHBondContact O-N 2.63Å
154E82.4Confident84.6Confident34 Ų3487.8 Ų87.816%0.15948%0.475CS..  trans-64.7128.1175.9-77.9-174.2145.600111.1K143 V150K143-E154 IonicContact NZ-OE1 3.85Å; K143-E154 IonicContact NZ-OE2 2.75Å; K143-E154 PolarHBondContact NZ-OE2 3.21Å; V150-E154 PolarHBondContact O-N 3.3Å
155T85.3Confident85Confident75 Ų7587 Ų8746%0.4647%0.47SS..  trans-65.9155.1169.261.70000110.6N153 Q157 Q158 N159N153-T155 PolarHBondContact O-N 2.63Å; T155-Q157 PolarHBondContact O-N 3.31Å; T155-Q157 VanDerWaalsContact O-N 3.12Å; T155-Q158 PolarHBondContact O-N 3.25Å; T155-Q158 VanDerWaalsContact O-N 3.14Å; T155-Q158 VanDerWaalsContact OG1-CD 3.26Å; T155-Q158 VanDerWaalsContact OG1-CG 3.27Å; T155-Q158 WeakPolarHBondContact OG1-CG 3.45Å; T155-Q158 PolarHBondContact OG1-N 3.43Å; T155-Q158 PolarHBondContact OG1-OE1 2.99Å; T155-N159 PolarHBondContact O-N 2.96Å
156A82.2Confident85.4Confident89 Ų8985.1 Ų85.174%0.73645%0.449SS*.Hα-helixtrans-55.4-33.4177.600000112.8M160A156-M160 WeakPolarHBondContact O-CB 3.36Å; A156-M160 PolarHBondContact O-N 3.45Å; A156-M160 VanDerWaalsContact O-N 3.12Å
157Q81.4Confident85.9Confident132 Ų13284.2 Ų84.262%0.61744%0.442SS*.Hα-helixtrans-70.8-45.8178.5-166.2167.2-8.600111.9T155 N159 M160 E161T155-Q157 PolarHBondContact O-N 3.31Å; T155-Q157 VanDerWaalsContact O-N 3.12Å; Q157-N159 PolarHBondContact O-N 3.06Å; Q157-M160 PolarHBondContact O-N 2.93Å; Q157-E161 PolarHBondContact O-N 3Å
158Q81.8Confident86.4Confident92 Ų9281.9 Ų81.943%0.4343%0.426SS..Hα-helixtrans-62-42.4175.2-74165.4-32.500112.1T155 M160 E161 N162T155-Q158 PolarHBondContact O-N 3.25Å; T155-Q158 VanDerWaalsContact O-N 3.14Å; T155-Q158 VanDerWaalsContact OG1-CD 3.26Å; T155-Q158 VanDerWaalsContact OG1-CG 3.27Å; T155-Q158 WeakPolarHBondContact OG1-CG 3.45Å; T155-Q158 PolarHBondContact OG1-N 3.43Å; T155-Q158 PolarHBondContact OG1-OE1 2.99Å; Q158-M160 VanDerWaalsContact C-N 3.31Å; Q158-M160 PolarHBondContact O-N 2.84Å; Q158-E161 PolarHBondContact O-N 3.45Å; Q158-N162 WeakPolarHBondContact O-CB 3.49Å; Q158-N162 PolarHBondContact O-N 3.31Å
159N81.6Confident87.2Confident64 Ų6475.9 Ų75.934%0.34240%0.396SS..Hα-helixtrans-63.8-38.1178.3-169.810.9000111.5K143 T155 Q157 H163K143-N159 PolarHBondContact NZ-OD1 2.69Å; T155-N159 PolarHBondContact O-N 2.96Å; Q157-N159 PolarHBondContact O-N 3.06Å; N159-H163 WeakPolarHBondContact O-CA 3.42Å; N159-H163 WeakPolarHBondContact O-CB 3.23Å; N159-H163 PolarHBondContact O-N 3.31Å
160M79.8Confident87.8Confident142 Ų14274.4 Ų74.470%0.738%0.384SS*.Hα-helixtrans-67.9-42.4176-170.8176.169.200112.2A156 Q157 Q158 N162 H163A156-M160 WeakPolarHBondContact O-CB 3.36Å; A156-M160 PolarHBondContact O-N 3.45Å; A156-M160 VanDerWaalsContact O-N 3.12Å; Q157-M160 PolarHBondContact O-N 2.93Å; Q158-M160 VanDerWaalsContact C-N 3.31Å; Q158-M160 PolarHBondContact O-N 2.84Å; M160-N162 VanDerWaalsContact C-N 3.34Å; M160-N162 PolarHBondContact O-N 3.46Å; M160-H163 PolarHBondContact O-N 3.18Å
161E82.5Confident88.6Confident109 Ų10972 Ų7251%0.50937%0.369SS..Hα-helixtrans-67.8-32.7179.4-76.4178.8-177.300112.9R139 Q157 Q158R139-E161 PolarHBondContact NH1-O 3.01Å; R139-E161 PolarHBondContact NH2-O 3.47Å; R139-E161 VanDerWaalsContact NH2-O 3.14Å; Q157-E161 PolarHBondContact O-N 3Å; Q158-E161 PolarHBondContact O-N 3.45Å
162N87.5Confident89.5Confident72 Ų7269 Ų6939%0.38535%0.354SS..THydrogen-bonded Turntrans-994.6-178.8-63.3-19.7000113.5Q158 M160Q158-N162 WeakPolarHBondContact O-CB 3.49Å; Q158-N162 PolarHBondContact O-N 3.31Å; M160-N162 VanDerWaalsContact C-N 3.34Å; M160-N162 PolarHBondContact O-N 3.46Å
163H93.4Very high90.4Very high67 Ų6767.9 Ų67.931%0.3136%0.356SS..  trans-62.4131.3-176-163.1-94.1000110.7R139 N159 M160 V165R139-H163 WeakPolarHBondContact CD-O 3.41Å; R139-H163 PolarHBondContact NH1-O 2.82Å; N159-H163 WeakPolarHBondContact O-CA 3.42Å; N159-H163 WeakPolarHBondContact O-CB 3.23Å; N159-H163 PolarHBondContact O-N 3.31Å; M160-H163 PolarHBondContact O-N 3.18Å; H163-V165 VanDerWaalsContact C-N 3.31Å; H163-V165 WeakPolarHBondContact ND1-CB 3.36Å; H163-V165 PolarHBondContact ND1-N 3.47Å; H163-V165 VanDerWaalsContact ND1-N 3.16Å; H163-V165 PolarHBondContact ND1-O 3.2Å; H163-V165 PolarHBondContact O-N 2.81Å
164P96.8Very high91.1Very high1 Ų164.6 Ų64.61%0.00634%0.338CS..SBendtrans-64.8-32.3-178.8-25.635.2000114.2Y103 L135 D136 R139 M140 K143 I166Y103-P164 HydrophobicContact CD1-CB 4.41Å; Y103-P164 HydrophobicContact CD2-CG 4.16Å; Y103-P164 HydrophobicContact CE1-CB 4Å; Y103-P164 HydrophobicContact CE1-CG 4.45Å; Y103-P164 HydrophobicContact CE2-CB 4.17Å; Y103-P164 HydrophobicContact CE2-CG 3.72Å; L135-P164 VanDerWaalsContact CA-O 3.26Å; L135-P164 WeakPolarHBondContact CA-O 3.45Å; D136-P164 PolarHBondContact N-O 3.37Å; R139-P164 HydrophobicContact CB-CB 4.16Å; R139-P164 HydrophobicContact CB-CG 4.32Å; M140-P164 HydrophobicContact CB-CB 4.43Å; M140-P164 HydrophobicContact CG-CB 3.56Å; M140-P164 HydrophobicContact CG-CG 4.43Å; K143-P164 HydrophobicContact CB-CG 3.95Å; K143-P164 HydrophobicContact CG-CG 4.23Å; P164-I166 PolarHBondContact O-N 3.32Å
165V97.3Very high91.9Very high18 Ų1863.6 Ų63.611%0.10933%0.333CS..EExtended strand (participates in β ladder)trans-79.1100.6169-176.20000108.4K133 I134 L135 H163 R167 T168K133-V165 HydrophobicContact CB-CG1 3.96Å; K133-V165 HydrophobicContact CD-CG1 4.33Å; K133-V165 HydrophobicContact CD-CG2 4.36Å; K133-V165 HydrophobicContact CG-CG1 4.07Å; I134-V165 CarbonylContact O-C 3.52Å; L135-V165 HydrophobicContact CD2-CG2 3.96Å; L135-V165 HydrophobicContact CG-CG2 4.19Å; H163-V165 VanDerWaalsContact C-N 3.31Å; H163-V165 WeakPolarHBondContact ND1-CB 3.36Å; H163-V165 PolarHBondContact ND1-N 3.47Å; H163-V165 VanDerWaalsContact ND1-N 3.16Å; H163-V165 PolarHBondContact ND1-O 3.2Å; H163-V165 PolarHBondContact O-N 2.81Å; V165-R167 WeakPolarHBondContact CG1-O 3.32Å; V165-T168 HydrophobicContact CG1-CG2 3.95Å
166I96.7Very high92.5Very high33 Ų3360 Ų6017%0.16931%0.311CS..EExtended strand (participates in β ladder)trans-85.9-24.5-175.960.3163.1000113L122 I134 D136 P164L122-I166 HydrophobicContact CD2-CD1 3.75Å; I134-I166 HydrophobicContact CB-CG1 4.23Å; I134-I166 HydrophobicContact CG2-CD1 3.94Å; I134-I166 HydrophobicContact CG2-CG1 3.91Å; I134-I166 VanDerWaalsContact O-CG1 3.31Å; I134-I166 WeakPolarHBondContact O-CG1 3.35Å; I134-I166 PolarHBondContact O-N 3.49Å; D136-I166 HydrophobicContact CB-CD1 4.49Å; D136-I166 HydrophobicContact CB-CG2 3.78Å; P164-I166 PolarHBondContact O-N 3.32Å
167R97.4Very high93.3Very high37 Ų3756.7 Ų56.714%0.1428%0.282CS..EExtended strand (participates in β ladder)trans-140.2150.2175.6-53-73.4-179-89.7-0.8111.5K133 I134 V165 L169 Y202 S203 K204K133-R167 WeakPolarHBondContact CA-O 3.32Å; I134-R167 HydrophobicContact CB-CB 3.92Å; I134-R167 HydrophobicContact CB-CG 4.28Å; I134-R167 HydrophobicContact CD1-CB 4.17Å; I134-R167 HydrophobicContact CD1-CG 4.26Å; I134-R167 HydrophobicContact CG1-CB 4.17Å; I134-R167 PolarHBondContact N-O 3.2Å; I134-R167 PolarHBondContact O-N 3.14Å; V165-R167 WeakPolarHBondContact CG1-O 3.32Å; R167-L169 HydrophobicContact CB-CD2 4.48Å; R167-Y202 PolarHBondContact NE-O 2.95Å; R167-Y202 PolarHBondContact NH2-O 3.17Å; R167-S203 PolarHBondContact NH2-O 3.47Å; R167-K204 PolarHBondContact NE-O 2.89Å
168T97.5Very high94.2Very high30 Ų3050.7 Ų50.718%0.18425%0.254CS..EExtended strand (participates in β ladder)trans-133.8121168.444.30000108.4I132 K133 V165 K208I132-T168 CarbonylContact O-C 3.58Å; I132-T168 WeakPolarHBondContact O-CA 3.49Å; K133-T168 HydrophobicContact CG-CG2 4.23Å; V165-T168 HydrophobicContact CG1-CG2 3.95Å; T168-K208 WeakPolarHBondContact O-CD 3.24Å; T168-K208 PolarHBondContact O-NZ 3.37Å; T168-K208 PolarHBondContact OG1-NZ 2.97Å
169L98.5Very high95Very high1 Ų146.8 Ų46.81%0.00524%0.236CC..EExtended strand (participates in β ladder)trans-112.9135.7-175-45.3169000108.9I132 I134 R167 L188 F200 A207I132-L169 HydrophobicContact CB-CB 4.16Å; I132-L169 HydrophobicContact CB-CD1 4.33Å; I132-L169 HydrophobicContact CG2-CD1 4.25Å; I132-L169 PolarHBondContact N-O 3.11Å; I132-L169 VanDerWaalsContact N-O 3.07Å; I132-L169 PolarHBondContact O-N 3.05Å; I134-L169 HydrophobicContact CD1-CD1 4.24Å; R167-L169 HydrophobicContact CB-CD2 4.48Å; L169-L188 HydrophobicContact CD1-CD2 3.97Å; L169-F200 HydrophobicContact CB-CD1 3.93Å; L169-F200 HydrophobicContact CB-CE1 3.84Å; L169-F200 HydrophobicContact CB-CZ 4.39Å; L169-F200 HydrophobicContact CD1-CB 3.78Å; L169-F200 HydrophobicContact CD1-CD1 3.9Å; L169-F200 HydrophobicContact CD1-CD2 4.18Å; L169-F200 HydrophobicContact CD1-CE1 4.49Å; L169-F200 HydrophobicContact CD1-CG 3.71Å; L169-F200 HydrophobicContact CD2-CD1 4.16Å; L169-F200 HydrophobicContact CG-CD1 4.21Å; L169-A207 WeakPolarHBondContact CD2-O 3.24Å
170Y96.8Very high95.8Very high123 Ų12344.1 Ų44.148%0.48222%0.224SC..EExtended strand (participates in β ladder)trans-139.897.3-175.7-56.1-82.7000109.1S131 K208S131-Y170 VanDerWaalsContact CB-CE1 3.48Å; Y170-K208 CarbonylContact C-O 3.55Å; Y170-K208 HydrophobicContact CD2-CD 4.25Å; Y170-K208 PolarHBondContact N-O 2.73Å
171D98.4Very high96.7Very high27 Ų2737.9 Ų37.914%0.14419%0.193CC..  trans-152.7-9.7175.5-159.252.4000113.8K198 F200 R209 A210D171-K198 VanDerWaalsContact C-CE 3.49Å; D171-K198 HydrophobicContact CB-CD 3.97Å; D171-K198 WeakPolarHBondContact O-CE 3.42Å; D171-K198 PolarHBondContact O-NZ 2.76Å; D171-K198 WeakPolarHBondContact OD2-CD 3.42Å; D171-K198 IonicContact OD2-NZ 3.23Å; D171-K198 PolarHBondContact OD2-NZ 2.91Å; D171-F200 HydrophobicContact CB-CE1 3.8Å; D171-F200 HydrophobicContact CB-CZ 3.88Å; D171-R209 HydrophobicContact CB-CB 4.37Å; D171-R209 IonicContact OD1-CZ 3.96Å; D171-R209 IonicContact OD1-NE 3.72Å; D171-R209 PolarHBondContact OD1-NE 3.15Å; D171-R209 IonicContact OD1-NH2 3.31Å; D171-R209 PolarHBondContact OD1-NH2 2.76Å; D171-A210 WeakPolarHBondContact OD2-CB 3.44Å; D171-A210 PolarHBondContact OD2-N 2.82Å
172H98.8Very high97.5Very high13 Ų1333.6 Ų33.66%0.0617%0.173CC..  trans-81.1156.8167.5-76.4-65.5000110.8A130 V176 S190 S192 D194 T196 K198A130-H172 HydrophobicContact CB-CB 4.04Å; A130-H172 WeakPolarHBondContact CB-O 3.48Å; H172-V176 HydrophobicContact CB-CG2 4.16Å; H172-S190 PolarHBondContact CD2-OG 3.25Å; H172-S190 WeakPolarHBondContact NE2-CB 3.17Å; H172-S190 PolarHBondContact NE2-OG 3.47Å; H172-S192 WeakPolarHBondContact CE1-CB 3.47Å; H172-S192 WeakPolarHBondContact ND1-CB 3.31Å; H172-D194 WeakPolarHBondContact CA-OD2 3.47Å; H172-D194 WeakPolarHBondContact CB-OD2 3.4Å; H172-D194 IonicContact CE1-OD1 3.33Å; H172-D194 IonicContact CE1-OD2 3.52Å; H172-D194 IonicContact CG-OD2 2.81Å; H172-D194 IonicContact ND1-OD1 3Å; H172-D194 PolarHBondContact ND1-OD1 3Å; H172-D194 IonicContact ND1-OD2 3.87Å; H172-D194 PolarHBondContact ND1-OD2 3.38Å; H172-T196 PolarHBondContact CE1-OG1 2.91Å; H172-T196 PolarHBondContact ND1-OG1 3.17Å; H172-K198 VanDerWaalsContact CE1-CD 3.46Å; H172-K198 WeakPolarHBondContact CE1-CD 3.4Å; H172-K198 WeakPolarHBondContact ND1-CE 3.31Å
173V98.5Very high97.9Very high132 Ų13231.5 Ų31.580%0.816%0.163SC*.SBendtrans-117.2-1.4177.9-620000113.5D194V173-D194 HydrophobicContact CG2-CB 3.6Å; V173-D194 PolarHBondContact N-OD2 3.05Å
174D98.8Very high98Very high65 Ų6533.5 Ų33.535%0.34818%0.18SC..SBendtrans-144.3174.8172.6-160.5-2.6000109.5A130 V176 S192 R193 D194A130-D174 VanDerWaalsContact CB-O 3.31Å; A130-D174 WeakPolarHBondContact CB-O 3.36Å; D174-V176 PolarHBondContact O-N 3.48Å; D174-S192 PolarHBondContact O-OG 2.88Å; D174-R193 HydrophobicContact CB-CB 4.1Å; D174-R193 VanDerWaalsContact OD2-CB 3.26Å; D174-R193 WeakPolarHBondContact OD2-CB 3.43Å; D174-D194 HydrophobicContact CB-CB 3.86Å
175E98.8Very high98Very high13 Ų1338.8 Ų38.86%0.06120%0.204CC..  trans-45.8127-175.1175.8171.3-132.400113.9R112 A128 T177 S192 R193R112-E175 WeakPolarHBondContact CD-OE1 3.3Å; R112-E175 WeakPolarHBondContact CG-OE1 3.38Å; R112-E175 IonicContact CZ-OE1 2.9Å; R112-E175 IonicContact NE-OE1 3.09Å; R112-E175 PolarHBondContact NE-OE1 2.73Å; R112-E175 VanDerWaalsContact NH1-CD 3.35Å; R112-E175 IonicContact NH1-OE1 2.75Å; R112-E175 PolarHBondContact NH1-OE1 3.49Å; R112-E175 IonicContact NH1-OE2 2.79Å; R112-E175 PolarHBondContact NH1-OE2 3.09Å; A128-E175 HydrophobicContact CB-CB 4.21Å; A128-E175 HydrophobicContact CB-CG 4.13Å; E175-T177 HydrophobicContact CG-CG2 4.18Å; E175-T177 PolarHBondContact O-N 2.89Å; E175-S192 CarbonylContact O-C 3.57Å; E175-S192 WeakPolarHBondContact O-CA 3.24Å; E175-S192 WeakPolarHBondContact O-CB 3.23Å; E175-S192 PolarHBondContact O-OG 2.93Å; E175-R193 HydrophobicContact CB-CG 4.08Å; E175-R193 PolarHBondContact O-N 3.41Å; E175-R193 WeakPolarHBondContact OE2-CD 3.43Å
176V98.9Very high98Very high0 Ų042.8 Ų42.80%022%0.222CC..EExtended strand (participates in β ladder)trans-78.2117.5170-1780000109.2V113 S127 I132 H172 D174 L179 S190V113-V176 HydrophobicContact CG1-CG1 4.28Å; V113-V176 WeakPolarHBondContact CG1-O 3.2Å; S127-V176 PolarHBondContact O-N 3.07Å; S127-V176 VanDerWaalsContact O-N 3.11Å; I132-V176 HydrophobicContact CD1-CG1 4.41Å; I132-V176 HydrophobicContact CD1-CG2 4.38Å; I132-V176 HydrophobicContact CG1-CG1 4.21Å; I132-V176 HydrophobicContact CG1-CG2 3.95Å; H172-V176 HydrophobicContact CB-CG2 4.16Å; D174-V176 PolarHBondContact O-N 3.48Å; V176-L179 HydrophobicContact CG1-CD2 3.78Å; V176-L179 HydrophobicContact CG1-CG 4.16Å; V176-S190 VanDerWaalsContact CG1-OG 3.22Å; V176-S190 WeakPolarHBondContact CG1-OG 3.23Å
177T98.8Very high98.1Very high19 Ų1942 Ų4212%0.11722%0.218CC..EExtended strand (participates in β ladder)trans-103.5-24-170.147.80000114E175 G191 R193 L220E175-T177 HydrophobicContact CG-CG2 4.18Å; E175-T177 PolarHBondContact O-N 2.89Å; T177-G191 PolarHBondContact N-O 2.87Å; T177-G191 PolarHBondContact OG1-O 2.9Å; T177-R193 HydrophobicContact CG2-CG 3.58Å; T177-L220 PolarHBondContact OG1-O 2.66Å
178C98.8Very high98.2Very high6 Ų640.2 Ų40.24%0.04121%0.211CC..EExtended strand (participates in β ladder)trans-152.8146-176.751.40000111.5S190 G191 I223C178-S190 WeakPolarHBondContact O-CA 3.32Å; C178-G191 PolarHBondContact N-O 3.02Å; C178-G191 PolarHBondContact O-N 3.31Å; C178-I223 HydrophobicContact CB-CG1 4.02Å
179L98.9Very high98.2Very high10 Ų1038.8 Ų38.85%0.05220%0.202CC..EExtended strand (participates in β ladder)trans-139.1145.7-176.8-67172.5000108.8V113 T115 A124 I132 V176 L188 A189V113-L179 HydrophobicContact CG1-CD1 3.93Å; V113-L179 HydrophobicContact CG1-CG 4.02Å; V113-L179 HydrophobicContact CG2-CG 4.45Å; T115-L179 HydrophobicContact CG2-CB 3.56Å; A124-L179 HydrophobicContact CB-CD1 3.87Å; I132-L179 HydrophobicContact CD1-CD2 3.97Å; I132-L179 HydrophobicContact CG1-CD2 4.25Å; I132-L179 HydrophobicContact CG2-CD1 4.31Å; I132-L179 HydrophobicContact CG2-CD2 4.15Å; V176-L179 HydrophobicContact CG1-CD2 3.78Å; V176-L179 HydrophobicContact CG1-CG 4.16Å; L179-L188 HydrophobicContact CD2-CD2 4.21Å; L179-L188 HydrophobicContact CD2-CG 4.46Å; L179-A189 WeakPolarHBondContact CA-O 3.3Å
180A98.9Very high98.3Very high9 Ų938.7 Ų38.77%0.07420%0.202CC..EExtended strand (participates in β ladder)trans-148.9129.117000000110A189 I223 F225A180-A189 PolarHBondContact N-O 3.34Å; A180-A189 PolarHBondContact O-N 3.2Å; A180-I223 HydrophobicContact CB-CD1 4.14Å; A180-I223 HydrophobicContact CB-CG1 4.01Å; A180-F225 HydrophobicContact CB-CD2 3.64Å; A180-F225 HydrophobicContact CB-CE2 4.26Å; A180-F225 WeakPolarHBondContact O-CE2 3.23Å
181F98.8Very high98.4Very high11 Ų1132.9 Ų32.95%0.04818%0.179CC..EExtended strand (participates in β ladder)trans-73.6138.6169-76.3-83.4000109.9T115 S117 L122 A124 I134 L188 Y202 F225T115-F181 HydrophobicContact CG2-CD2 3.81Å; T115-F181 HydrophobicContact CG2-CE2 3.99Å; S117-F181 VanDerWaalsContact N-CD2 3.33Å; L122-F181 HydrophobicContact CB-CE1 4.22Å; L122-F181 HydrophobicContact CB-CE2 4.36Å; L122-F181 HydrophobicContact CB-CZ 3.8Å; L122-F181 HydrophobicContact CD1-CE1 4.19Å; A124-F181 HydrophobicContact CB-CE2 3.68Å; A124-F181 HydrophobicContact CB-CZ 3.67Å; I134-F181 HydrophobicContact CD1-CE1 4.36Å; I134-F181 HydrophobicContact CG2-CE1 4.35Å; I134-F181 HydrophobicContact CG2-CZ 4.11Å; F181-L188 HydrophobicContact CD1-CD1 3.94Å; F181-L188 HydrophobicContact CD2-CD1 4.12Å; F181-L188 HydrophobicContact CE1-CD1 4.03Å; F181-L188 HydrophobicContact CE2-CD1 4.22Å; F181-L188 HydrophobicContact CG-CD1 4Å; F181-L188 HydrophobicContact CZ-CD1 4.18Å; F181-Y202 AromaticContact CD1-CE1 3.67Å; F181-Y202 HydrophobicContact CD1-CE1 3.67Å; F181-Y202 AromaticContact CD1-CZ 3.79Å; F181-Y202 WeakPolarHBondContact CD1-OH 3.41Å; F181-Y202 AromaticContact CE1-CE1 3.75Å; F181-Y202 HydrophobicContact CE1-CE1 3.75Å; F181-Y202 AromaticContact CE1-CZ 3.8Å; F181-F225 VanDerWaalsContact O-CD2 3.27Å; F181-F225 WeakPolarHBondContact O-CD2 3.31Å
182H98.6Very high98.4Very high19 Ų1931.6 Ų31.69%0.08817%0.172CC..  trans-62.6141.6167.6-172.9-84000109.4T184 E185 I187 F225 G229H182-T184 VanDerWaalsContact C-N 3.31Å; H182-T184 PolarHBondContact CE1-OG1 3.44Å; H182-T184 PolarHBondContact ND1-N 3.07Å; H182-T184 PolarHBondContact ND1-OG1 3.37Å; H182-T184 PolarHBondContact O-N 3.34Å; H182-E185 WeakPolarHBondContact ND1-CB 3.34Å; H182-E185 PolarHBondContact ND1-N 3.33Å; H182-I187 HydrophobicContact CB-CB 3.68Å; H182-I187 HydrophobicContact CB-CG2 4.2Å; H182-I187 VanDerWaalsContact CB-O 3.23Å; H182-I187 WeakPolarHBondContact CB-O 3.14Å; H182-I187 PolarHBondContact N-O 3.44Å; H182-F225 HydrophobicContact CB-CE2 4.08Å; H182-F225 HydrophobicContact CB-CZ 4.11Å; H182-F225 AromaticContact CD2-CE1 3.7Å; H182-F225 AromaticContact CD2-CZ 3.94Å; H182-G229 VanDerWaalsContact NE2-CA 3.25Å; H182-G229 WeakPolarHBondContact NE2-CA 3.34Å; H182-G229 PolarHBondContact NE2-O 2.87Å
183P96.4Very high98.4Very high27 Ų2735.6 Ų35.618%0.17519%0.187CC..SBendtrans-70.8-21.8-17025.9-35.7000114.9P227 G229P183-P227 WeakPolarHBondContact CG-O 3.49Å; P183-G229 VanDerWaalsContact CG-CA 3.5Å
184T94.9Very high98.4Very high109 Ų10930.4 Ų30.467%0.66916%0.155SC*.SBendtrans-129.6-49.3-173.8560000113H182H182-T184 VanDerWaalsContact C-N 3.31Å; H182-T184 PolarHBondContact CE1-OG1 3.44Å; H182-T184 PolarHBondContact ND1-N 3.07Å; H182-T184 PolarHBondContact ND1-OG1 3.37Å; H182-T184 PolarHBondContact O-N 3.34Å
185E97.3Very high98.4Very high112 Ų11231.7 Ų31.752%0.52316%0.155SC..SBendtrans-79.9158.1177.1-56.2-175.1-174.900114.3H182 I187H182-E185 WeakPolarHBondContact ND1-CB 3.34Å; H182-E185 PolarHBondContact ND1-N 3.33Å; E185-I187 HydrophobicContact CB-CD1 4.09Å; E185-I187 HydrophobicContact CB-CG1 4.18Å; E185-I187 PolarHBondContact O-N 3.18Å; E185-I187 WeakPolarHBondContact OE2-CD1 3.42Å
186Q98.1Very high98.4Very high102 Ų10231.8 Ų31.848%0.47716%0.157SC..SBendtrans-7655.7173.7-70.2-178.691.700112D201 Y202Q186-D201 WeakPolarHBondContact O-CA 3.25Å; Q186-Y202 VanDerWaalsContact C-CD1 3.45Å; Q186-Y202 VanDerWaalsContact CA-CZ 3.41Å; Q186-Y202 HydrophobicContact CB-CD2 3.9Å; Q186-Y202 HydrophobicContact CB-CE1 4.29Å; Q186-Y202 HydrophobicContact CB-CE2 3.61Å; Q186-Y202 HydrophobicContact CB-CG 4.35Å; Q186-Y202 HydrophobicContact CG-CD2 4.32Å; Q186-Y202 HydrophobicContact CG-CE2 3.74Å; Q186-Y202 WeakPolarHBondContact O-CD1 3.4Å; Q186-Y202 WeakPolarHBondContact O-CE1 3.13Å; Q186-Y202 PolarHBondContact O-N 2.81Å
187I98.5Very high98.4Very high16 Ų1631.9 Ų31.98%0.08216%0.157CC..EExtended strand (participates in β ladder)trans-116134179.3-67171.1000110H182 E185 L199 F200 Y202 F211H182-I187 HydrophobicContact CB-CB 3.68Å; H182-I187 HydrophobicContact CB-CG2 4.2Å; H182-I187 VanDerWaalsContact CB-O 3.23Å; H182-I187 WeakPolarHBondContact CB-O 3.14Å; H182-I187 PolarHBondContact N-O 3.44Å; E185-I187 HydrophobicContact CB-CD1 4.09Å; E185-I187 HydrophobicContact CB-CG1 4.18Å; E185-I187 PolarHBondContact O-N 3.18Å; E185-I187 WeakPolarHBondContact OE2-CD1 3.42Å; I187-L199 HydrophobicContact CG2-CB 4.3Å; I187-L199 HydrophobicContact CG2-CD2 4.38Å; I187-F200 CarbonylContact C-O 3.59Å; I187-F200 VanDerWaalsContact CA-O 3.24Å; I187-F200 WeakPolarHBondContact CA-O 3.24Å; I187-Y202 VanDerWaalsContact N-CE1 3.31Å; I187-F211 HydrophobicContact CD1-CE1 4.21Å; I187-F211 HydrophobicContact CD1-CZ 3.87Å; I187-F211 HydrophobicContact CG1-CE1 4.15Å; I187-F211 HydrophobicContact CG1-CZ 4.32Å; I187-F211 HydrophobicContact CG2-CE1 4.3Å
188L98.8Very high98.4Very high0 Ų031.8 Ų31.80%016%0.155CC..EExtended strand (participates in β ladder)trans-111.8122.7169.2-177.670.3000108.8A124 I132 I134 L169 L179 F181 F200 Y202A124-L188 HydrophobicContact CB-CD1 3.83Å; A124-L188 HydrophobicContact CB-CD2 3.78Å; I132-L188 HydrophobicContact CG2-CD2 3.7Å; I134-L188 HydrophobicContact CD1-CD2 4.07Å; I134-L188 HydrophobicContact CG1-CD2 4.13Å; L169-L188 HydrophobicContact CD1-CD2 3.97Å; L179-L188 HydrophobicContact CD2-CD2 4.21Å; L179-L188 HydrophobicContact CD2-CG 4.46Å; F181-L188 HydrophobicContact CD1-CD1 3.94Å; F181-L188 HydrophobicContact CD2-CD1 4.12Å; F181-L188 HydrophobicContact CE1-CD1 4.03Å; F181-L188 HydrophobicContact CE2-CD1 4.22Å; F181-L188 HydrophobicContact CG-CD1 4Å; F181-L188 HydrophobicContact CZ-CD1 4.18Å; L188-F200 PolarHBondContact N-O 2.97Å; L188-F200 PolarHBondContact O-N 3.48Å; L188-Y202 HydrophobicContact CB-CD1 3.98Å; L188-Y202 HydrophobicContact CB-CE1 4.2Å
189A98.9Very high98.4Very high0 Ų031.6 Ų31.60%015%0.154CC..EExtended strand (participates in β ladder)trans-86.8140.8166.400000110.1L179 A180 L197 K198 L199 I223 F225 I232L179-A189 WeakPolarHBondContact CA-O 3.3Å; A180-A189 PolarHBondContact N-O 3.34Å; A180-A189 PolarHBondContact O-N 3.2Å; A189-L197 HydrophobicContact CB-CD2 4.5Å; A189-K198 CarbonylContact C-O 3.49Å; A189-K198 WeakPolarHBondContact CA-O 3.33Å; A189-L199 HydrophobicContact CB-CD2 3.66Å; A189-I223 HydrophobicContact CB-CD1 3.86Å; A189-F225 HydrophobicContact CB-CD2 4.29Å; A189-F225 HydrophobicContact CB-CE2 3.34Å; A189-F225 HydrophobicContact CB-CZ 3.67Å; A189-I232 HydrophobicContact CB-CD1 3.59Å
190S98.9Very high98.4Very high0 Ų031.2 Ų31.20%015%0.152CC..EExtended strand (participates in β ladder)trans-139.1128.9-178.7176.10000110.6I132 H172 V176 C178 L197 K198I132-S190 VanDerWaalsContact CD1-OG 3.25Å; I132-S190 WeakPolarHBondContact CD1-OG 3.43Å; H172-S190 PolarHBondContact CD2-OG 3.25Å; H172-S190 WeakPolarHBondContact NE2-CB 3.17Å; H172-S190 PolarHBondContact NE2-OG 3.47Å; V176-S190 VanDerWaalsContact CG1-OG 3.22Å; V176-S190 WeakPolarHBondContact CG1-OG 3.23Å; C178-S190 WeakPolarHBondContact O-CA 3.32Å; S190-L197 CarbonylContact O-C 3.58Å; S190-L197 VanDerWaalsContact O-CA 3.29Å; S190-L197 WeakPolarHBondContact O-CA 3.37Å; S190-K198 PolarHBondContact N-O 2.89Å; S190-K198 PolarHBondContact O-N 3.33Å
191G98.9Very high98.4Very high0 Ų033.7 Ų33.70%016%0.164CC..EExtended strand (participates in β ladder)trans-112.5143.2172.600000111.5T177 C178 T196T177-G191 PolarHBondContact N-O 2.87Å; T177-G191 PolarHBondContact OG1-O 2.9Å; C178-G191 PolarHBondContact N-O 3.02Å; C178-G191 PolarHBondContact O-N 3.31Å; G191-T196 WeakPolarHBondContact CA-O 3.21Å
192S98.9Very high98.3Very high0 Ų033.9 Ų33.90%016%0.164CC..EExtended strand (participates in β ladder)trans-134.4166.4-174.6167.60000113H172 D174 E175 D194 Y195 T196 L220H172-S192 WeakPolarHBondContact CE1-CB 3.47Å; H172-S192 WeakPolarHBondContact ND1-CB 3.31Å; D174-S192 PolarHBondContact O-OG 2.88Å; E175-S192 CarbonylContact O-C 3.57Å; E175-S192 WeakPolarHBondContact O-CA 3.24Å; E175-S192 WeakPolarHBondContact O-CB 3.23Å; E175-S192 PolarHBondContact O-OG 2.93Å; S192-D194 VanDerWaalsContact CB-OD1 3.23Å; S192-D194 WeakPolarHBondContact CB-OD1 3.03Å; S192-D194 PolarHBondContact O-N 2.87Å; S192-D194 PolarHBondContact OG-N 2.89Å; S192-D194 PolarHBondContact OG-OD1 2.73Å; S192-Y195 PolarHBondContact O-N 3.25Å; S192-T196 PolarHBondContact N-O 2.81Å; S192-T196 VanDerWaalsContact N-O 3.16Å; S192-L220 PolarHBondContact O-N 3.18Å
193R98.8Very high98.2Very high97 Ų9735 Ų3537%0.36617%0.174SC..THydrogen-bonded Turntrans-67-11.3165.9-62.2-166.569.5172.5-3.9113.7D174 E175 T177 Y195 M219D174-R193 HydrophobicContact CB-CB 4.1Å; D174-R193 VanDerWaalsContact OD2-CB 3.26Å; D174-R193 WeakPolarHBondContact OD2-CB 3.43Å; E175-R193 HydrophobicContact CB-CG 4.08Å; E175-R193 PolarHBondContact O-N 3.41Å; E175-R193 WeakPolarHBondContact OE2-CD 3.43Å; T177-R193 HydrophobicContact CG2-CG 3.58Å; R193-Y195 WeakPolarHBondContact O-CD2 3.23Å; R193-Y195 WeakPolarHBondContact O-CE2 3.47Å; R193-Y195 PolarHBondContact O-N 2.97Å; R193-M219 HydrophobicContact CB-CE 4.42Å; R193-M219 HydrophobicContact CB-CG 4.27Å; R193-M219 HydrophobicContact CB-SD 3.92Å; R193-M219 HydrophobicContact CG-SD 4.07Å; R193-M219 PolarHBondContact NE-SD 3.12Å; R193-M219 PolarHBondContact NH2-SD 2.87Å; R193-M219 WeakPolarHBondContact O-CG 3.34Å
194D98.8Very high97.9Very high24 Ų2440.1 Ų40.113%0.12819%0.194CC..THydrogen-bonded Turntrans-7813173.172.29.9000114H172 V173 D174 S192 T196H172-D194 WeakPolarHBondContact CA-OD2 3.47Å; H172-D194 WeakPolarHBondContact CB-OD2 3.4Å; H172-D194 IonicContact CE1-OD1 3.33Å; H172-D194 IonicContact CE1-OD2 3.52Å; H172-D194 IonicContact CG-OD2 2.81Å; H172-D194 IonicContact ND1-OD1 3Å; H172-D194 PolarHBondContact ND1-OD1 3Å; H172-D194 IonicContact ND1-OD2 3.87Å; H172-D194 PolarHBondContact ND1-OD2 3.38Å; V173-D194 HydrophobicContact CG2-CB 3.6Å; V173-D194 PolarHBondContact N-OD2 3.05Å; D174-D194 HydrophobicContact CB-CB 3.86Å; S192-D194 VanDerWaalsContact CB-OD1 3.23Å; S192-D194 WeakPolarHBondContact CB-OD1 3.03Å; S192-D194 PolarHBondContact O-N 2.87Å; S192-D194 PolarHBondContact OG-N 2.89Å; S192-D194 PolarHBondContact OG-OD1 2.73Å; D194-T196 PolarHBondContact O-N 2.94Å; D194-T196 WeakPolarHBondContact OD1-CB 3.47Å; D194-T196 PolarHBondContact OD1-N 3.26Å; D194-T196 PolarHBondContact OD1-OG1 3.02Å
195Y98.8Very high97.6Very high91 Ų9139.1 Ų39.136%0.35719%0.189SC..SBendtrans65.421.9178.7-54.4-97.6000113.7S192 R193 E216 A217 M219S192-Y195 PolarHBondContact O-N 3.25Å; R193-Y195 WeakPolarHBondContact O-CD2 3.23Å; R193-Y195 WeakPolarHBondContact O-CE2 3.47Å; R193-Y195 PolarHBondContact O-N 2.97Å; Y195-E216 PolarHBondContact O-N 2.94Å; Y195-A217 WeakPolarHBondContact CD1-O 3.27Å; Y195-M219 HydrophobicContact CE1-CG 4Å; Y195-M219 HydrophobicContact CE2-CE 4.04Å; Y195-M219 HydrophobicContact CE2-CG 4.26Å; Y195-M219 WeakPolarHBondContact OH-CE 3.28Å
196T98.9Very high97.2Very high16 Ų1638.3 Ų38.310%0.09820%0.196CC..EExtended strand (participates in β ladder)trans-120.8143.2177.671.90000113.4H172 G191 S192 D194 K198 Y213 I214H172-T196 PolarHBondContact CE1-OG1 2.91Å; H172-T196 PolarHBondContact ND1-OG1 3.17Å; G191-T196 WeakPolarHBondContact CA-O 3.21Å; S192-T196 PolarHBondContact N-O 2.81Å; S192-T196 VanDerWaalsContact N-O 3.16Å; D194-T196 PolarHBondContact O-N 2.94Å; D194-T196 WeakPolarHBondContact OD1-CB 3.47Å; D194-T196 PolarHBondContact OD1-N 3.26Å; D194-T196 PolarHBondContact OD1-OG1 3.02Å; T196-K198 VanDerWaalsContact OG1-CE 3.3Å; T196-K198 WeakPolarHBondContact OG1-CE 3.5Å; T196-Y213 HydrophobicContact CG2-CD2 4.27Å; T196-I214 WeakPolarHBondContact CA-O 3.27Å
197L98.9Very high96.9Very high2 Ų234.4 Ų34.41%0.0118%0.181CC..EExtended strand (participates in β ladder)trans-102.2119.8159.8-168.9158.1000107.9A189 S190 L199 Y213 I214 L220 I223 I232 V234A189-L197 HydrophobicContact CB-CD2 4.5Å; S190-L197 CarbonylContact O-C 3.58Å; S190-L197 VanDerWaalsContact O-CA 3.29Å; S190-L197 WeakPolarHBondContact O-CA 3.37Å; L197-L199 HydrophobicContact CD2-CD2 3.83Å; L197-L199 HydrophobicContact CD2-CG 4.29Å; L197-Y213 CarbonylContact O-C 3.49Å; L197-Y213 WeakPolarHBondContact O-CA 3.08Å; L197-Y213 WeakPolarHBondContact O-CB 3.47Å; L197-I214 HydrophobicContact CB-CB 4.25Å; L197-I214 PolarHBondContact N-O 3.41Å; L197-I214 PolarHBondContact O-N 3.43Å; L197-L220 HydrophobicContact CB-CD2 3.72Å; L197-L220 HydrophobicContact CD1-CD2 4.09Å; L197-L220 HydrophobicContact CG-CD2 4.15Å; L197-I223 HydrophobicContact CD1-CG2 4.11Å; L197-I232 HydrophobicContact CD1-CD1 4.29Å; L197-I232 HydrophobicContact CD1-CG2 4.17Å; L197-V234 HydrophobicContact CD1-CG2 3.46Å; L197-V234 VanDerWaalsContact CD1-CG2 3.46Å
198K98.9Very high96.6Very high17 Ų1737.7 Ų37.77%0.07420%0.195CC..EExtended strand (participates in β ladder)trans-113.1139.7-177.7-72.5-176.7-171.6-83.70111.5D171 H172 A189 S190 T196 F200 A210D171-K198 VanDerWaalsContact C-CE 3.49Å; D171-K198 HydrophobicContact CB-CD 3.97Å; D171-K198 WeakPolarHBondContact O-CE 3.42Å; D171-K198 PolarHBondContact O-NZ 2.76Å; D171-K198 WeakPolarHBondContact OD2-CD 3.42Å; D171-K198 IonicContact OD2-NZ 3.23Å; D171-K198 PolarHBondContact OD2-NZ 2.91Å; H172-K198 VanDerWaalsContact CE1-CD 3.46Å; H172-K198 WeakPolarHBondContact CE1-CD 3.4Å; H172-K198 WeakPolarHBondContact ND1-CE 3.31Å; A189-K198 CarbonylContact C-O 3.49Å; A189-K198 WeakPolarHBondContact CA-O 3.33Å; S190-K198 PolarHBondContact N-O 2.89Å; S190-K198 PolarHBondContact O-N 3.33Å; T196-K198 VanDerWaalsContact OG1-CE 3.3Å; T196-K198 WeakPolarHBondContact OG1-CE 3.5Å; K198-F200 HydrophobicContact CB-CD2 4.18Å; K198-F200 HydrophobicContact CB-CE2 3.47Å; K198-F200 VanDerWaalsContact CB-CE2 3.47Å; K198-F200 HydrophobicContact CB-CZ 3.97Å; K198-F200 HydrophobicContact CD-CE2 4.27Å; K198-F200 HydrophobicContact CD-CZ 3.94Å; K198-A210 HydrophobicContact CB-CB 3.75Å; K198-A210 HydrophobicContact CD-CB 4.14Å; K198-A210 HydrophobicContact CG-CB 4.04Å
199L98.8Very high96.6Very high1 Ų146.2 Ų46.21%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-109.6122.1174.3-57.6179.4000109.6I187 A189 L197 A210 F211 K212 F225 I246 F249I187-L199 HydrophobicContact CG2-CB 4.3Å; I187-L199 HydrophobicContact CG2-CD2 4.38Å; A189-L199 HydrophobicContact CB-CD2 3.66Å; L197-L199 HydrophobicContact CD2-CD2 3.83Å; L197-L199 HydrophobicContact CD2-CG 4.29Å; L199-A210 CarbonylContact O-C 3.53Å; L199-A210 WeakPolarHBondContact O-CA 3.26Å; L199-A210 VanDerWaalsContact O-CB 3.31Å; L199-A210 WeakPolarHBondContact O-CB 3.12Å; L199-F211 HydrophobicContact CB-CD1 4.31Å; L199-F211 HydrophobicContact CB-CE1 3.58Å; L199-F211 HydrophobicContact CB-CE2 4.46Å; L199-F211 HydrophobicContact CB-CZ 3.66Å; L199-F211 HydrophobicContact CD1-CZ 4.24Å; L199-F211 WeakPolarHBondContact O-CD1 2.99Å; L199-F211 WeakPolarHBondContact O-CE1 3.39Å; L199-F211 PolarHBondContact O-N 3.13Å; L199-K212 PolarHBondContact N-O 3.26Å; L199-F225 HydrophobicContact CD2-CZ 4.32Å; L199-I246 HydrophobicContact CD1-CD1 4.13Å; L199-I246 HydrophobicContact CD1-CG2 3.92Å; L199-I246 HydrophobicContact CD2-CD1 4.24Å; L199-F249 HydrophobicContact CD1-CE1 4.05Å; L199-F249 HydrophobicContact CD1-CZ 4.1Å
200F98.7Very high96.5Very high2 Ų247.1 Ų47.11%0.00924%0.235CC..EExtended strand (participates in β ladder)trans-113.4121.6-178.5-64.5-93.8000110.2I132 L169 D171 I187 L188 K198 Y202 A210I132-F200 HydrophobicContact CD1-CD2 4.41Å; I132-F200 HydrophobicContact CD1-CE2 3.81Å; I132-F200 HydrophobicContact CD1-CZ 4.21Å; L169-F200 HydrophobicContact CB-CD1 3.93Å; L169-F200 HydrophobicContact CB-CE1 3.84Å; L169-F200 HydrophobicContact CB-CZ 4.39Å; L169-F200 HydrophobicContact CD1-CB 3.78Å; L169-F200 HydrophobicContact CD1-CD1 3.9Å; L169-F200 HydrophobicContact CD1-CD2 4.18Å; L169-F200 HydrophobicContact CD1-CE1 4.49Å; L169-F200 HydrophobicContact CD1-CG 3.71Å; L169-F200 HydrophobicContact CD2-CD1 4.16Å; L169-F200 HydrophobicContact CG-CD1 4.21Å; D171-F200 HydrophobicContact CB-CE1 3.8Å; D171-F200 HydrophobicContact CB-CZ 3.88Å; I187-F200 CarbonylContact C-O 3.59Å; I187-F200 VanDerWaalsContact CA-O 3.24Å; I187-F200 WeakPolarHBondContact CA-O 3.24Å; L188-F200 PolarHBondContact N-O 2.97Å; L188-F200 PolarHBondContact O-N 3.48Å; K198-F200 HydrophobicContact CB-CD2 4.18Å; K198-F200 HydrophobicContact CB-CE2 3.47Å; K198-F200 VanDerWaalsContact CB-CE2 3.47Å; K198-F200 HydrophobicContact CB-CZ 3.97Å; K198-F200 HydrophobicContact CD-CE2 4.27Å; K198-F200 HydrophobicContact CD-CZ 3.94Å; F200-Y202 PolarHBondContact O-N 2.86Å; F200-A210 HydrophobicContact CD1-CB 4.14Å; F200-A210 HydrophobicContact CE1-CB 3.97Å; F200-A210 VanDerWaalsContact CE1-N 3.33Å; F200-A210 HydrophobicContact CE2-CB 4.37Å; F200-A210 HydrophobicContact CG-CB 4.42Å; F200-A210 HydrophobicContact CZ-CB 4.09Å
201D98Very high96.4Very high61 Ų6152 Ų5233%0.32626%0.256SS..EExtended strand (participates in β ladder)trans-79.4113.5164.7172.35.7000107.9Q186 S203 A207 F211Q186-D201 WeakPolarHBondContact O-CA 3.25Å; D201-S203 VanDerWaalsContact CG-OG 3.31Å; D201-S203 WeakPolarHBondContact OD1-CB 3.23Å; D201-S203 PolarHBondContact OD1-N 3.43Å; D201-S203 PolarHBondContact OD1-OG 3.35Å; D201-S203 PolarHBondContact OD2-OG 3.28Å; D201-A207 WeakPolarHBondContact O-CB 3.31Å; D201-F211 HydrophobicContact CB-CD1 3.98Å; D201-F211 HydrophobicContact CB-CE1 4.27Å
202Y97.3Very high96.4Very high16 Ų1656.6 Ų56.66%0.06328%0.276CS..  trans-101.88.9-178.863.4-101.5000113.6L122 I134 R167 F181 Q186 I187 L188 F200 K204L122-Y202 HydrophobicContact CD1-CE2 3.89Å; I134-Y202 HydrophobicContact CD1-CD1 3.76Å; I134-Y202 HydrophobicContact CD1-CD2 4.21Å; I134-Y202 HydrophobicContact CD1-CE1 4.46Å; I134-Y202 HydrophobicContact CD1-CG 3.61Å; R167-Y202 PolarHBondContact NE-O 2.95Å; R167-Y202 PolarHBondContact NH2-O 3.17Å; F181-Y202 AromaticContact CD1-CE1 3.67Å; F181-Y202 HydrophobicContact CD1-CE1 3.67Å; F181-Y202 AromaticContact CD1-CZ 3.79Å; F181-Y202 WeakPolarHBondContact CD1-OH 3.41Å; F181-Y202 AromaticContact CE1-CE1 3.75Å; F181-Y202 HydrophobicContact CE1-CE1 3.75Å; F181-Y202 AromaticContact CE1-CZ 3.8Å; Q186-Y202 VanDerWaalsContact C-CD1 3.45Å; Q186-Y202 VanDerWaalsContact CA-CZ 3.41Å; Q186-Y202 HydrophobicContact CB-CD2 3.9Å; Q186-Y202 HydrophobicContact CB-CE1 4.29Å; Q186-Y202 HydrophobicContact CB-CE2 3.61Å; Q186-Y202 HydrophobicContact CB-CG 4.35Å; Q186-Y202 HydrophobicContact CG-CD2 4.32Å; Q186-Y202 HydrophobicContact CG-CE2 3.74Å; Q186-Y202 WeakPolarHBondContact O-CD1 3.4Å; Q186-Y202 WeakPolarHBondContact O-CE1 3.13Å; Q186-Y202 PolarHBondContact O-N 2.81Å; I187-Y202 VanDerWaalsContact N-CE1 3.31Å; L188-Y202 HydrophobicContact CB-CD1 3.98Å; L188-Y202 HydrophobicContact CB-CE1 4.2Å; F200-Y202 PolarHBondContact O-N 2.86Å; Y202-K204 PolarHBondContact O-N 3.26Å
203S96.4Very high96.4Very high42 Ų4262.9 Ų62.929%0.29430%0.301SS..SBendtrans-57.4-38.8175.964.50000111.9R167 D201R167-S203 PolarHBondContact NH2-O 3.47Å; D201-S203 VanDerWaalsContact CG-OG 3.31Å; D201-S203 WeakPolarHBondContact OD1-CB 3.23Å; D201-S203 PolarHBondContact OD1-N 3.43Å; D201-S203 PolarHBondContact OD1-OG 3.35Å; D201-S203 PolarHBondContact OD2-OG 3.28Å
204K90.8Very high96.4Very high134 Ų13459 Ų5958%0.58329%0.287SS*.SBendtrans-92.7127.1179.6-63.6176.8-173171.10111.4R167 Y202 S206 A207R167-K204 PolarHBondContact NE-O 2.89Å; Y202-K204 PolarHBondContact O-N 3.26Å; K204-S206 PolarHBondContact O-N 3.44Å; K204-S206 VanDerWaalsContact O-N 3.13Å; K204-A207 VanDerWaalsContact O-CB 3.28Å; K204-A207 WeakPolarHBondContact O-CB 3.45Å; K204-A207 PolarHBondContact O-N 3.03Å
205P88.3Confident96.4Very high88 Ų8864.7 Ų64.757%0.57131%0.313SS*.THydrogen-bonded Turntrans-56.4-28.6175.8-26.234.1000115A207P205-A207 VanDerWaalsContact C-N 3.33Å
206S88.9Confident96.4Very high95 Ų9561.1 Ų61.166%0.66430%0.299SS*.THydrogen-bonded Turntrans-81.1-6.8179.156.50000114.2K204 K208K204-S206 PolarHBondContact O-N 3.44Å; K204-S206 VanDerWaalsContact O-N 3.13Å; S206-K208 PolarHBondContact O-N 2.9Å
207A91.8Very high96.3Very high21 Ų2164.1 Ų64.117%0.17433%0.325CS..  trans-63.3120179.100000110.5L169 D201 K204 P205L169-A207 WeakPolarHBondContact CD2-O 3.24Å; D201-A207 WeakPolarHBondContact O-CB 3.31Å; K204-A207 VanDerWaalsContact O-CB 3.28Å; K204-A207 WeakPolarHBondContact O-CB 3.45Å; K204-A207 PolarHBondContact O-N 3.03Å; P205-A207 VanDerWaalsContact C-N 3.33Å
208K93Very high96.3Very high84 Ų8466.9 Ų66.937%0.36534%0.339SS..  trans-116.8-31.1177.1-62.9-54.1-179.6-166.40113.3T168 Y170 S206T168-K208 WeakPolarHBondContact O-CD 3.24Å; T168-K208 PolarHBondContact O-NZ 3.37Å; T168-K208 PolarHBondContact OG1-NZ 2.97Å; Y170-K208 CarbonylContact C-O 3.55Å; Y170-K208 HydrophobicContact CD2-CD 4.25Å; Y170-K208 PolarHBondContact N-O 2.73Å; S206-K208 PolarHBondContact O-N 2.9Å
209R97.1Very high96.3Very high179 Ų17967.3 Ų67.368%0.67534%0.341SS*.SBendtrans-114.3155.7-171.6-57.3-171.170.1-169.1-1.6111.4D171D171-R209 HydrophobicContact CB-CB 4.37Å; D171-R209 IonicContact OD1-CZ 3.96Å; D171-R209 IonicContact OD1-NE 3.72Å; D171-R209 PolarHBondContact OD1-NE 3.15Å; D171-R209 IonicContact OD1-NH2 3.31Å; D171-R209 PolarHBondContact OD1-NH2 2.76Å
210A97.9Very high96.3Very high20 Ų2067.3 Ų67.317%0.16534%0.341CS..  trans-67.5144.5175.500000110D171 K198 L199 F200D171-A210 WeakPolarHBondContact OD2-CB 3.44Å; D171-A210 PolarHBondContact OD2-N 2.82Å; K198-A210 HydrophobicContact CB-CB 3.75Å; K198-A210 HydrophobicContact CD-CB 4.14Å; K198-A210 HydrophobicContact CG-CB 4.04Å; L199-A210 CarbonylContact O-C 3.53Å; L199-A210 WeakPolarHBondContact O-CA 3.26Å; L199-A210 VanDerWaalsContact O-CB 3.31Å; L199-A210 WeakPolarHBondContact O-CB 3.12Å; F200-A210 HydrophobicContact CD1-CB 4.14Å; F200-A210 HydrophobicContact CE1-CB 3.97Å; F200-A210 VanDerWaalsContact CE1-N 3.33Å; F200-A210 HydrophobicContact CE2-CB 4.37Å; F200-A210 HydrophobicContact CG-CB 4.42Å; F200-A210 HydrophobicContact CZ-CB 4.09Å
211F97.6Very high96.3Very high102 Ų10269.3 Ų69.345%0.44735%0.349SS..SBendtrans-86-23.9174.168.9-86.8000111.7I187 L199 D201I187-F211 HydrophobicContact CD1-CE1 4.21Å; I187-F211 HydrophobicContact CD1-CZ 3.87Å; I187-F211 HydrophobicContact CG1-CE1 4.15Å; I187-F211 HydrophobicContact CG1-CZ 4.32Å; I187-F211 HydrophobicContact CG2-CE1 4.3Å; L199-F211 HydrophobicContact CB-CD1 4.31Å; L199-F211 HydrophobicContact CB-CE1 3.58Å; L199-F211 HydrophobicContact CB-CE2 4.46Å; L199-F211 HydrophobicContact CB-CZ 3.66Å; L199-F211 HydrophobicContact CD1-CZ 4.24Å; L199-F211 WeakPolarHBondContact O-CD1 2.99Å; L199-F211 WeakPolarHBondContact O-CE1 3.39Å; L199-F211 PolarHBondContact O-N 3.13Å; D201-F211 HydrophobicContact CB-CD1 3.98Å; D201-F211 HydrophobicContact CB-CE1 4.27Å
212K97.9Very high96.3Very high97 Ų9767.2 Ų67.242%0.42234%0.339SS..EExtended strand (participates in β ladder)trans-145.4157.7172.2-74.1176.9-179.2-87.40110.7L199 F249L199-K212 PolarHBondContact N-O 3.26Å; K212-F249 HydrophobicContact CB-CE2 3.8Å; K212-F249 HydrophobicContact CB-CZ 3.55Å; K212-F249 HydrophobicContact CD-CE2 3.68Å; K212-F249 HydrophobicContact CD-CZ 3.46Å; K212-F249 VanDerWaalsContact CD-CZ 3.46Å; K212-F249 HydrophobicContact CG-CE2 4.03Å; K212-F249 HydrophobicContact CG-CZ 4Å
213Y98.5Very high96.4Very high132 Ų13267 Ų6752%0.51834%0.338SS..EExtended strand (participates in β ladder)trans-148.1158.4172.174.4-80.3000111.4T196 L197 Q215T196-Y213 HydrophobicContact CG2-CD2 4.27Å; L197-Y213 CarbonylContact O-C 3.49Å; L197-Y213 WeakPolarHBondContact O-CA 3.08Å; L197-Y213 WeakPolarHBondContact O-CB 3.47Å; Y213-Q215 HydrophobicContact CE2-CB 4.38Å
214I98.8Very high96.5Very high14 Ų1465.6 Ų65.67%0.07233%0.328CS..EExtended strand (participates in β ladder)trans-115.8130171.3-57.7171.7000106.8T196 L197 Y244 F249T196-I214 WeakPolarHBondContact CA-O 3.27Å; L197-I214 HydrophobicContact CB-CB 4.25Å; L197-I214 PolarHBondContact N-O 3.41Å; L197-I214 PolarHBondContact O-N 3.43Å; I214-Y244 HydrophobicContact CD1-CD1 3.72Å; I214-Y244 HydrophobicContact CD1-CD2 4.44Å; I214-Y244 HydrophobicContact CD1-CE1 4.17Å; I214-Y244 HydrophobicContact CD1-CG 3.85Å; I214-Y244 HydrophobicContact CG2-CD1 4.35Å; I214-Y244 HydrophobicContact CG2-CE1 3.71Å; I214-F249 HydrophobicContact CD1-CD1 3.69Å; I214-F249 HydrophobicContact CD1-CE1 4.05Å; I214-F249 HydrophobicContact CD1-CG 4.18Å; I214-F249 HydrophobicContact CG1-CB 4.42Å; I214-F249 HydrophobicContact CG1-CD1 3.87Å; I214-F249 HydrophobicContact CG1-CD2 4.31Å; I214-F249 HydrophobicContact CG1-CE1 4.1Å; I214-F249 HydrophobicContact CG1-CG 3.97Å; I214-F249 HydrophobicContact CG1-CZ 4.39Å
215Q98.6Very high96.9Very high145 Ų14559.5 Ų59.568%0.67830%0.302SS*.EExtended strand (participates in β ladder)trans-89123.7170.6-173.3168.57.400109Y213Y213-Q215 HydrophobicContact CE2-CB 4.38Å
216E98.5Very high97.4Very high16 Ų1657.1 Ų57.18%0.07528%0.283CS..  trans-100.2162.7177.7-102.9-76.2-176.500110.9Y195 L220 T236 R242 Y244Y195-E216 PolarHBondContact O-N 2.94Å; E216-L220 HydrophobicContact CB-CD1 3.89Å; E216-L220 HydrophobicContact CG-CD1 4.21Å; E216-T236 HydrophobicContact CG-CG2 4.44Å; E216-R242 WeakPolarHBondContact OE1-CD 3.21Å; E216-R242 WeakPolarHBondContact OE1-CG 3.37Å; E216-R242 IonicContact OE1-CZ 3.56Å; E216-R242 IonicContact OE1-NE 3.56Å; E216-R242 PolarHBondContact OE1-NE 2.87Å; E216-R242 IonicContact OE1-NH2 2.82Å; E216-R242 IonicContact OE2-CZ 3.77Å; E216-R242 IonicContact OE2-NE 2.68Å; E216-R242 PolarHBondContact OE2-NE 3.42Å; E216-R242 IonicContact OE2-NH2 3.43Å; E216-R242 PolarHBondContact OE2-NH2 3.19Å; E216-R242 VanDerWaalsContact OE2-NH2 3.09Å; E216-Y244 PolarHBondContact OE1-OH 2.7Å
217A97.6Very high97.7Very high78 Ų7854 Ų5465%0.64526%0.261SS*.SBendtrans-82.3-20.1175.400000112.2Y195Y195-A217 WeakPolarHBondContact CD1-O 3.27Å
218E98.6Very high97.9Very high61 Ų6155.2 Ų55.229%0.28527%0.268SS..SBendtrans-132.4158.3-175.1-75.6-62.6172.700112.7L220 T236 Q237 H238E218-L220 PolarHBondContact O-N 3.01Å; E218-T236 WeakPolarHBondContact CB-OG1 3.23Å; E218-Q237 HydrophobicContact CB-CB 4.25Å; E218-Q237 HydrophobicContact CG-CB 4.42Å; E218-Q237 PolarHBondContact OE2-OE1 2.85Å; E218-H238 HydrophobicContact CB-CB 4.47Å; E218-H238 HydrophobicContact CG-CB 3.69Å
219M98.8Very high98.1Very high25 Ų2551.3 Ų51.312%0.12325%0.251CS..  trans-61.3132.2174.3-57.3-178.4173.100110.1R193 Y195 T236 Q237R193-M219 HydrophobicContact CB-CE 4.42Å; R193-M219 HydrophobicContact CB-CG 4.27Å; R193-M219 HydrophobicContact CB-SD 3.92Å; R193-M219 HydrophobicContact CG-SD 4.07Å; R193-M219 PolarHBondContact NE-SD 3.12Å; R193-M219 PolarHBondContact NH2-SD 2.87Å; R193-M219 WeakPolarHBondContact O-CG 3.34Å; Y195-M219 HydrophobicContact CE1-CG 4Å; Y195-M219 HydrophobicContact CE2-CE 4.04Å; Y195-M219 HydrophobicContact CE2-CG 4.26Å; Y195-M219 WeakPolarHBondContact OH-CE 3.28Å; M219-T236 CarbonylContact O-C 3.56Å; M219-T236 VanDerWaalsContact O-CA 3.29Å; M219-T236 WeakPolarHBondContact O-CA 3.44Å; M219-T236 VanDerWaalsContact O-CB 3.31Å; M219-T236 WeakPolarHBondContact O-CB 3.3Å; M219-Q237 HydrophobicContact CB-CG 4.07Å; M219-Q237 VanDerWaalsContact CB-OE1 3.23Å; M219-Q237 PolarHBondContact O-N 3.13Å; M219-Q237 PolarHBondContact SD-OE1 3.19Å; M219-Q237 VanDerWaalsContact SD-OE1 3.37Å
220L98.8Very high98.2Very high1 Ų146 Ų461%0.00524%0.236CC..EExtended strand (participates in β ladder)trans-72.3152.1178.2-72.778.8000110.2T177 S192 L197 E216 E218 I223 V234 T236T177-L220 PolarHBondContact OG1-O 2.66Å; S192-L220 PolarHBondContact O-N 3.18Å; L197-L220 HydrophobicContact CB-CD2 3.72Å; L197-L220 HydrophobicContact CD1-CD2 4.09Å; L197-L220 HydrophobicContact CG-CD2 4.15Å; E216-L220 HydrophobicContact CB-CD1 3.89Å; E216-L220 HydrophobicContact CG-CD1 4.21Å; E218-L220 PolarHBondContact O-N 3.01Å; L220-I223 HydrophobicContact CD2-CG2 4.25Å; L220-V234 HydrophobicContact CD2-CG1 3.76Å; L220-V234 HydrophobicContact CG-CG1 4.04Å; L220-T236 HydrophobicContact CG-CG2 4.39Å
221R98.7Very high98.2Very high45 Ų4548.1 Ų48.117%0.1724%0.242CC..EExtended strand (participates in β ladder)trans-134.1-32.7-177.2-66.4-171.459.771.2-0.2114G235 Q237 I265 C266 R356R221-G235 PolarHBondContact N-O 3.01Å; R221-Q237 HydrophobicContact CG-CG 4.45Å; R221-I265 WeakPolarHBondContact CB-O 3.13Å; R221-I265 WeakPolarHBondContact CD-O 3.35Å; R221-I265 PolarHBondContact NE-O 2.63Å; R221-I265 VanDerWaalsContact NE-O 3.14Å; R221-C266 PolarHBondContact NH2-SG 2.94Å; R221-R356 PolarHBondContact O-NH1 2.65Å
222S98.8Very high98.3Very high17 Ų1743.2 Ų43.212%0.11922%0.22CC..EExtended strand (participates in β ladder)trans-156.2144177-165.40000109.7G235 S267 V268S222-G235 PolarHBondContact N-O 2.72Å; S222-G235 PolarHBondContact O-N 3.22Å; S222-S267 WeakPolarHBondContact OG-CA 3.5Å; S222-V268 PolarHBondContact OG-N 2.78Å
223I98.9Very high98.3Very high10 Ų1038.7 Ų38.75%0.05120%0.201CC..EExtended strand (participates in β ladder)trans-133.6150.1172.657.8-179.5000109.3C178 A180 A189 L197 L220 I232 L233 V234C178-I223 HydrophobicContact CB-CG1 4.02Å; A180-I223 HydrophobicContact CB-CD1 4.14Å; A180-I223 HydrophobicContact CB-CG1 4.01Å; A189-I223 HydrophobicContact CB-CD1 3.86Å; L197-I223 HydrophobicContact CD1-CG2 4.11Å; L220-I223 HydrophobicContact CD2-CG2 4.25Å; I223-I232 HydrophobicContact CB-CD1 4.07Å; I223-I232 HydrophobicContact CB-CG1 4.22Å; I223-I232 HydrophobicContact CD1-CD1 4.18Å; I223-I232 HydrophobicContact CG1-CD1 4.49Å; I223-L233 CarbonylContact C-O 3.55Å; I223-L233 WeakPolarHBondContact CA-O 3.39Å; I223-V234 HydrophobicContact CG2-CB 4.42Å; I223-V234 HydrophobicContact CG2-CG1 4.19Å; I223-V234 HydrophobicContact CG2-CG2 4.1Å
224S98.8Very high98.4Very high13 Ų1332.4 Ų32.49%0.09118%0.176CC..EExtended strand (participates in β ladder)trans-142.3118.8174.2-175.50000109.8L233 V268 Y270S224-L233 PolarHBondContact N-O 3.44Å; S224-L233 PolarHBondContact O-N 3.41Å; S224-V268 WeakPolarHBondContact CB-O 3.24Å; S224-Y270 PolarHBondContact OG-N 2.93Å; S224-Y270 VanDerWaalsContact OG-N 3.1Å
225F98.6Very high98.4Very high7 Ų731.7 Ų31.73%0.03117%0.173CC..EExtended strand (participates in β ladder)trans-65.4135.9170.7-93.5-68.2000110.5A180 F181 H182 A189 L199 I232 I246 Y270A180-F225 HydrophobicContact CB-CD2 3.64Å; A180-F225 HydrophobicContact CB-CE2 4.26Å; A180-F225 WeakPolarHBondContact O-CE2 3.23Å; F181-F225 VanDerWaalsContact O-CD2 3.27Å; F181-F225 WeakPolarHBondContact O-CD2 3.31Å; H182-F225 HydrophobicContact CB-CE2 4.08Å; H182-F225 HydrophobicContact CB-CZ 4.11Å; H182-F225 AromaticContact CD2-CE1 3.7Å; H182-F225 AromaticContact CD2-CZ 3.94Å; A189-F225 HydrophobicContact CB-CD2 4.29Å; A189-F225 HydrophobicContact CB-CE2 3.34Å; A189-F225 HydrophobicContact CB-CZ 3.67Å; L199-F225 HydrophobicContact CD2-CZ 4.32Å; F225-I232 HydrophobicContact CD1-CB 4.33Å; F225-I232 HydrophobicContact CD1-CD1 4.27Å; F225-I232 HydrophobicContact CD1-CG1 4.47Å; F225-I232 HydrophobicContact CD2-CD1 4.19Å; F225-I232 HydrophobicContact CE1-CB 4.45Å; F225-I232 HydrophobicContact CE1-CD1 4.17Å; F225-I232 HydrophobicContact CE2-CD1 4.1Å; F225-I232 HydrophobicContact CG-CD1 4.28Å; F225-I232 HydrophobicContact CZ-CD1 4.08Å; F225-I246 HydrophobicContact CE1-CD1 4.05Å; F225-I246 HydrophobicContact CE1-CG1 4.01Å; F225-Y270 WeakPolarHBondContact O-CD2 3.39Å
226H98.6Very high98.4Very high38 Ų3824.8 Ų24.818%0.17614%0.14CC..  trans-62.5141.4163.1-177.1-99.6000109.1S228 G229 F231 Y270 A274H226-S228 VanDerWaalsContact ND1-CB 3.34Å; H226-S228 WeakPolarHBondContact ND1-CB 3.49Å; H226-S228 PolarHBondContact ND1-N 2.75Å; H226-S228 VanDerWaalsContact ND1-N 3.11Å; H226-S228 PolarHBondContact ND1-OG 3.2Å; H226-S228 PolarHBondContact O-N 3.17Å; H226-G229 PolarHBondContact O-N 2.82Å; H226-F231 HydrophobicContact CB-CB 3.82Å; H226-F231 WeakPolarHBondContact CB-O 3.39Å; H226-F231 PolarHBondContact N-O 2.95Å; H226-Y270 HydrophobicContact CB-CD2 4.45Å; H226-Y270 HydrophobicContact CB-CE2 3.89Å; H226-Y270 AromaticContact CD2-CE1 3.75Å; H226-Y270 AromaticContact CD2-CZ 3.7Å; H226-A274 VanDerWaalsContact NE2-CB 3.25Å; H226-A274 WeakPolarHBondContact NE2-CB 3.4Å
227P95.9Very high98.4Very high29 Ų2927.6 Ų27.619%0.18815%0.153CC..THydrogen-bonded Turntrans-52.9-22.7177.3-31.537.7000117.4R118 P183 A274R118-P227 VanDerWaalsContact NH2-CA 3.3Å; P183-P227 WeakPolarHBondContact CG-O 3.49Å; P227-A274 HydrophobicContact CB-CB 4.23Å; P227-A274 VanDerWaalsContact CD-CB 3.49Å; P227-A274 HydrophobicContact CG-CB 3.58Å
228S97Very high98.4Very high47 Ų4727.7 Ų27.733%0.32914%0.14SC..THydrogen-bonded Turntrans-74.3-26.9172.376.50000113.7H226 D230H226-S228 VanDerWaalsContact ND1-CB 3.34Å; H226-S228 WeakPolarHBondContact ND1-CB 3.49Å; H226-S228 PolarHBondContact ND1-N 2.75Å; H226-S228 VanDerWaalsContact ND1-N 3.11Å; H226-S228 PolarHBondContact ND1-OG 3.2Å; H226-S228 PolarHBondContact O-N 3.17Å; S228-D230 VanDerWaalsContact C-N 3.35Å; S228-D230 VanDerWaalsContact CB-OD2 3.24Å; S228-D230 WeakPolarHBondContact CB-OD2 3.29Å; S228-D230 PolarHBondContact OG-N 2.71Å; S228-D230 PolarHBondContact OG-OD2 3.2Å
229G97.4Very high98.4Very high1 Ų126.2 Ų26.21%0.0114%0.136CC..SBendtrans93.6-18.9-173.500000114.7H182 P183 H226 F231H182-G229 VanDerWaalsContact NE2-CA 3.25Å; H182-G229 WeakPolarHBondContact NE2-CA 3.34Å; H182-G229 PolarHBondContact NE2-O 2.87Å; P183-G229 VanDerWaalsContact CG-CA 3.5Å; H226-G229 PolarHBondContact O-N 2.82Å; G229-F231 VanDerWaalsContact C-N 3.31Å; G229-F231 PolarHBondContact O-N 2.78Å
230D97.9Very high98.4Very high67 Ų6727 Ų2736%0.35814%0.142SC..SBendtrans-75.9-17.9-174.9-52.3-66.2000114.2S228 I246 N247S228-D230 VanDerWaalsContact C-N 3.35Å; S228-D230 VanDerWaalsContact CB-OD2 3.24Å; S228-D230 WeakPolarHBondContact CB-OD2 3.29Å; S228-D230 PolarHBondContact OG-N 2.71Å; S228-D230 PolarHBondContact OG-OD2 3.2Å; D230-I246 WeakPolarHBondContact O-CB 3.48Å; D230-I246 PolarHBondContact O-N 3.39Å; D230-N247 PolarHBondContact OD1-ND2 3.24Å
231F98.6Very high98.4Very high65 Ų6527.2 Ų27.229%0.28514%0.143SC..EExtended strand (participates in β ladder)trans-129.9152.5-177.5-58.7-86000112.2H226 G229 L243 Y244 D245H226-F231 HydrophobicContact CB-CB 3.82Å; H226-F231 WeakPolarHBondContact CB-O 3.39Å; H226-F231 PolarHBondContact N-O 2.95Å; G229-F231 VanDerWaalsContact C-N 3.31Å; G229-F231 PolarHBondContact O-N 2.78Å; F231-L243 HydrophobicContact CB-CD1 3.83Å; F231-L243 HydrophobicContact CD1-CD1 4.42Å; F231-L243 HydrophobicContact CD1-CD2 4.37Å; F231-L243 HydrophobicContact CD1-CG 4.27Å; F231-L243 HydrophobicContact CG-CD1 4.41Å; F231-Y244 CarbonylContact C-O 3.53Å; F231-Y244 WeakPolarHBondContact CA-O 3.01Å; F231-D245 HydrophobicContact CD1-CB 4.05Å; F231-D245 HydrophobicContact CE1-CB 3.84Å
232I98.9Very high98.4Very high0 Ų025.9 Ų25.90%014%0.138CC..EExtended strand (participates in β ladder)trans-134129.8172.6-164.5159.1000110.6A189 L197 I223 F225 V234 Y244 I246A189-I232 HydrophobicContact CB-CD1 3.59Å; L197-I232 HydrophobicContact CD1-CD1 4.29Å; L197-I232 HydrophobicContact CD1-CG2 4.17Å; I223-I232 HydrophobicContact CB-CD1 4.07Å; I223-I232 HydrophobicContact CB-CG1 4.22Å; I223-I232 HydrophobicContact CD1-CD1 4.18Å; I223-I232 HydrophobicContact CG1-CD1 4.49Å; F225-I232 HydrophobicContact CD1-CB 4.33Å; F225-I232 HydrophobicContact CD1-CD1 4.27Å; F225-I232 HydrophobicContact CD1-CG1 4.47Å; F225-I232 HydrophobicContact CD2-CD1 4.19Å; F225-I232 HydrophobicContact CE1-CB 4.45Å; F225-I232 HydrophobicContact CE1-CD1 4.17Å; F225-I232 HydrophobicContact CE2-CD1 4.1Å; F225-I232 HydrophobicContact CG-CD1 4.28Å; F225-I232 HydrophobicContact CZ-CD1 4.08Å; I232-V234 HydrophobicContact CG2-CG2 4.09Å; I232-Y244 PolarHBondContact N-O 3.09Å; I232-Y244 PolarHBondContact O-N 3.05Å; I232-I246 HydrophobicContact CB-CD1 3.95Å; I232-I246 HydrophobicContact CB-CG1 4.37Å; I232-I246 HydrophobicContact CG2-CD1 3.51Å; I232-I246 HydrophobicContact CG2-CG1 4.24Å
233L98.9Very high98.4Very high1 Ų125.9 Ų25.91%0.00514%0.137CC..EExtended strand (participates in β ladder)trans-82.2138.8167.2-69.7170.8000109.6I223 S224 L241 R242 L243 V268 Y270 Y277I223-L233 CarbonylContact C-O 3.55Å; I223-L233 WeakPolarHBondContact CA-O 3.39Å; S224-L233 PolarHBondContact N-O 3.44Å; S224-L233 PolarHBondContact O-N 3.41Å; L233-L241 HydrophobicContact CD2-CD2 3.87Å; L233-L241 HydrophobicContact CD2-CG 4.22Å; L233-R242 CarbonylContact C-O 3.25Å; L233-R242 WeakPolarHBondContact CA-O 3.47Å; L233-L243 HydrophobicContact CD2-CB 4.08Å; L233-L243 HydrophobicContact CD2-CD1 3.67Å; L233-L243 HydrophobicContact CD2-CG 4.5Å; L233-L243 HydrophobicContact CG-CD1 4.14Å; L233-V268 HydrophobicContact CB-CG1 3.64Å; L233-V268 HydrophobicContact CD1-CG1 3.67Å; L233-V268 HydrophobicContact CG-CG1 4.29Å; L233-Y270 HydrophobicContact CB-CE2 4.33Å; L233-Y270 HydrophobicContact CD1-CD2 3.82Å; L233-Y270 HydrophobicContact CD1-CE1 4.1Å; L233-Y270 HydrophobicContact CD1-CE2 3.29Å; L233-Y270 HydrophobicContact CD1-CG 4.42Å; L233-Y270 VanDerWaalsContact CD1-CZ 3.43Å; L233-Y270 HydrophobicContact CG-CD2 4.37Å; L233-Y270 HydrophobicContact CG-CE2 3.48Å; L233-Y270 VanDerWaalsContact CG-CE2 3.48Å; L233-Y277 HydrophobicContact CD1-CD1 3.92Å; L233-Y277 HydrophobicContact CD1-CD2 3.53Å; L233-Y277 HydrophobicContact CD1-CE1 4.39Å; L233-Y277 HydrophobicContact CD1-CE2 4.02Å; L233-Y277 HydrophobicContact CD1-CG 3.46Å; L233-Y277 VanDerWaalsContact CD1-CG 3.46Å; L233-Y277 HydrophobicContact CD2-CE2 4.35Å
234V98.9Very high98.4Very high0 Ų026.4 Ų26.40%014%0.138CC..EExtended strand (participates in β ladder)trans-131.5114.6-177.3-175.40000109.9L197 L220 I223 I232 T236 L241 R242 Y244L197-V234 HydrophobicContact CD1-CG2 3.46Å; L197-V234 VanDerWaalsContact CD1-CG2 3.46Å; L220-V234 HydrophobicContact CD2-CG1 3.76Å; L220-V234 HydrophobicContact CG-CG1 4.04Å; I223-V234 HydrophobicContact CG2-CB 4.42Å; I223-V234 HydrophobicContact CG2-CG1 4.19Å; I223-V234 HydrophobicContact CG2-CG2 4.1Å; I232-V234 HydrophobicContact CG2-CG2 4.09Å; V234-T236 HydrophobicContact CG1-CG2 3.89Å; V234-L241 WeakPolarHBondContact O-CD1 3.46Å; V234-R242 HydrophobicContact CB-CB 4.3Å; V234-R242 PolarHBondContact N-O 3.37Å; V234-R242 PolarHBondContact O-N 3.39Å; V234-R242 VanDerWaalsContact O-N 3.08Å; V234-Y244 HydrophobicContact CB-CD2 4.32Å; V234-Y244 HydrophobicContact CB-CE2 4.4Å; V234-Y244 HydrophobicContact CG2-CD2 3.71Å; V234-Y244 HydrophobicContact CG2-CE2 4.17Å
235G98.8Very high98.4Very high0 Ų027 Ų270%014%0.14CC..EExtended strand (participates in β ladder)trans-98.7130.4169.300000110.8R221 S222R221-G235 PolarHBondContact N-O 3.01Å; S222-G235 PolarHBondContact N-O 2.72Å; S222-G235 PolarHBondContact O-N 3.22Å
236T98.9Very high98.4Very high0 Ų027.5 Ų27.50%014%0.143CC..EExtended strand (participates in β ladder)trans-125.4-171.3-177.677.60000111.3E216 E218 M219 L220 V234 H238 R242 I265E216-T236 HydrophobicContact CG-CG2 4.44Å; E218-T236 WeakPolarHBondContact CB-OG1 3.23Å; M219-T236 CarbonylContact O-C 3.56Å; M219-T236 VanDerWaalsContact O-CA 3.29Å; M219-T236 WeakPolarHBondContact O-CA 3.44Å; M219-T236 VanDerWaalsContact O-CB 3.31Å; M219-T236 WeakPolarHBondContact O-CB 3.3Å; L220-T236 HydrophobicContact CG-CG2 4.39Å; V234-T236 HydrophobicContact CG1-CG2 3.89Å; T236-H238 PolarHBondContact O-N 3.26Å; T236-H238 PolarHBondContact OG1-N 3.29Å; T236-H238 VanDerWaalsContact OG1-N 3.09Å; T236-R242 PolarHBondContact OG1-NH1 2.98Å; T236-R242 PolarHBondContact OG1-NH2 3.37Å; T236-R242 VanDerWaalsContact OG1-NH2 3.1Å; T236-I265 PolarHBondContact O-N 3.09Å; T236-I265 VanDerWaalsContact O-N 3.09Å
237Q98.7Very high98.2Very high74 Ų7431 Ų3135%0.34616%0.163SC..SBendtrans-65.1-23.2169.2-67.6-175.6-73.100113.6E218 M219 R221 A264E218-Q237 HydrophobicContact CB-CB 4.25Å; E218-Q237 HydrophobicContact CG-CB 4.42Å; E218-Q237 PolarHBondContact OE2-OE1 2.85Å; M219-Q237 HydrophobicContact CB-CG 4.07Å; M219-Q237 VanDerWaalsContact CB-OE1 3.23Å; M219-Q237 PolarHBondContact O-N 3.13Å; M219-Q237 PolarHBondContact SD-OE1 3.19Å; M219-Q237 VanDerWaalsContact SD-OE1 3.37Å; R221-Q237 HydrophobicContact CG-CG 4.45Å; Q237-A264 WeakPolarHBondContact O-CA 3.07Å; Q237-A264 WeakPolarHBondContact O-CB 3.31Å
238H98.7Very high98.3Very high81 Ų8133.1 Ų33.138%0.37518%0.176SC..SBendtrans-81.4144.9173.3-178.2-96.9000110.7E218 T236 T240 R242E218-H238 HydrophobicContact CB-CB 4.47Å; E218-H238 HydrophobicContact CG-CB 3.69Å; T236-H238 PolarHBondContact O-N 3.26Å; T236-H238 PolarHBondContact OG1-N 3.29Å; T236-H238 VanDerWaalsContact OG1-N 3.09Å; H238-T240 VanDerWaalsContact C-N 3.27Å; H238-T240 WeakPolarHBondContact CE1-CG2 3.11Å; H238-T240 PolarHBondContact CE1-OG1 3.09Å; H238-T240 VanDerWaalsContact CE1-OG1 3.24Å; H238-T240 PolarHBondContact ND1-N 3.22Å; H238-T240 PolarHBondContact ND1-OG1 3.39Å; H238-T240 PolarHBondContact O-N 3.45Å; H238-R242 PolarHBondContact O-NH1 3.49Å
239P98.6Very high98.4Very high30 Ų3033.6 Ų33.620%0.19517%0.172CC..SBendtrans-71.3-15.4-169.8-20.334.3000115.6H261 D263P239-H261 VanDerWaalsContact CB-C 3.48Å; P239-H261 HydrophobicContact CB-CB 4.27Å; P239-H261 WeakPolarHBondContact CB-O 3.3Å; P239-H261 WeakPolarHBondContact O-CB 3.3Å; P239-H261 PolarHBondContact O-N 2.89Å; P239-D263 WeakPolarHBondContact CA-O 3.43Å
240T98.8Very high98.4Very high40 Ų4039 Ų3925%0.24520%0.197CC..SBendtrans-81.4130.2-178.662.60000111.4H238 R242 Q260H238-T240 VanDerWaalsContact C-N 3.27Å; H238-T240 WeakPolarHBondContact CE1-CG2 3.11Å; H238-T240 PolarHBondContact CE1-OG1 3.09Å; H238-T240 VanDerWaalsContact CE1-OG1 3.24Å; H238-T240 PolarHBondContact ND1-N 3.22Å; H238-T240 PolarHBondContact ND1-OG1 3.39Å; H238-T240 PolarHBondContact O-N 3.45Å; T240-R242 WeakPolarHBondContact O-CD 3.4Å; T240-R242 PolarHBondContact O-NH1 3.41Å; T240-R242 PolarHBondContact OG1-NH1 3.05Å; T240-Q260 VanDerWaalsContact CA-OE1 3.24Å; T240-Q260 HydrophobicContact CG2-CB 4.19Å; T240-Q260 HydrophobicContact CG2-CG 3.94Å
241L98.9Very high98.4Very high6 Ų638.6 Ų38.63%0.03120%0.199CC..PPolyproline II helixtrans-78.2134.2173.3-172.769.4000110.3L233 V234 V253 I265 V268 Y277 T279L233-L241 HydrophobicContact CD2-CD2 3.87Å; L233-L241 HydrophobicContact CD2-CG 4.22Å; V234-L241 WeakPolarHBondContact O-CD1 3.46Å; L241-V253 WeakPolarHBondContact O-CG1 3Å; L241-I265 HydrophobicContact CB-CD1 3.79Å; L241-I265 HydrophobicContact CD1-CD1 3.83Å; L241-I265 HydrophobicContact CG-CD1 4.44Å; L241-V268 HydrophobicContact CD1-CB 4.43Å; L241-V268 HydrophobicContact CD1-CG1 4.03Å; L241-V268 HydrophobicContact CD1-CG2 3.52Å; L241-V268 HydrophobicContact CD2-CG1 4.49Å; L241-Y277 HydrophobicContact CD2-CD2 3.94Å; L241-Y277 HydrophobicContact CD2-CE2 3.3Å; L241-T279 HydrophobicContact CD1-CG2 4.24Å; L241-T279 HydrophobicContact CD2-CG2 3.85Å
242R98.8Very high98.4Very high18 Ų1839.7 Ų39.77%0.06820%0.204CC..EExtended strand (participates in β ladder)trans-103.6140.6175.5-61.279.4153.5153.5-3.7110.8E216 L233 V234 T236 H238 T240 Y244E216-R242 WeakPolarHBondContact OE1-CD 3.21Å; E216-R242 WeakPolarHBondContact OE1-CG 3.37Å; E216-R242 IonicContact OE1-CZ 3.56Å; E216-R242 IonicContact OE1-NE 3.56Å; E216-R242 PolarHBondContact OE1-NE 2.87Å; E216-R242 IonicContact OE1-NH2 2.82Å; E216-R242 IonicContact OE2-CZ 3.77Å; E216-R242 IonicContact OE2-NE 2.68Å; E216-R242 PolarHBondContact OE2-NE 3.42Å; E216-R242 IonicContact OE2-NH2 3.43Å; E216-R242 PolarHBondContact OE2-NH2 3.19Å; E216-R242 VanDerWaalsContact OE2-NH2 3.09Å; L233-R242 CarbonylContact C-O 3.25Å; L233-R242 WeakPolarHBondContact CA-O 3.47Å; V234-R242 HydrophobicContact CB-CB 4.3Å; V234-R242 PolarHBondContact N-O 3.37Å; V234-R242 PolarHBondContact O-N 3.39Å; V234-R242 VanDerWaalsContact O-N 3.08Å; T236-R242 PolarHBondContact OG1-NH1 2.98Å; T236-R242 PolarHBondContact OG1-NH2 3.37Å; T236-R242 VanDerWaalsContact OG1-NH2 3.1Å; H238-R242 PolarHBondContact O-NH1 3.49Å; T240-R242 WeakPolarHBondContact O-CD 3.4Å; T240-R242 PolarHBondContact O-NH1 3.41Å; T240-R242 PolarHBondContact OG1-NH1 3.05Å; R242-Y244 HydrophobicContact CB-CD2 4.05Å; R242-Y244 HydrophobicContact CB-CE2 3.69Å; R242-Y244 HydrophobicContact CG-CE2 4.15Å
243L98.8Very high98.4Very high16 Ų1643.6 Ų43.68%0.08423%0.227CC..EExtended strand (participates in β ladder)trans-111.3118.5165.3179.172.7000107.8F231 L233 F252F231-L243 HydrophobicContact CB-CD1 3.83Å; F231-L243 HydrophobicContact CD1-CD1 4.42Å; F231-L243 HydrophobicContact CD1-CD2 4.37Å; F231-L243 HydrophobicContact CD1-CG 4.27Å; F231-L243 HydrophobicContact CG-CD1 4.41Å; L233-L243 HydrophobicContact CD2-CB 4.08Å; L233-L243 HydrophobicContact CD2-CD1 3.67Å; L233-L243 HydrophobicContact CD2-CG 4.5Å; L233-L243 HydrophobicContact CG-CD1 4.14Å; L243-F252 HydrophobicContact CB-CB 4.4Å; L243-F252 PolarHBondContact N-O 2.87Å; L243-F252 PolarHBondContact O-N 3.39Å
244Y98.9Very high98.4Very high21 Ų2144 Ų448%0.08223%0.231CC..EExtended strand (participates in β ladder)trans-104.5135.6174.5-77.3-84.4000110.6I214 E216 F231 I232 V234 R242 Q250 C251I214-Y244 HydrophobicContact CD1-CD1 3.72Å; I214-Y244 HydrophobicContact CD1-CD2 4.44Å; I214-Y244 HydrophobicContact CD1-CE1 4.17Å; I214-Y244 HydrophobicContact CD1-CG 3.85Å; I214-Y244 HydrophobicContact CG2-CD1 4.35Å; I214-Y244 HydrophobicContact CG2-CE1 3.71Å; E216-Y244 PolarHBondContact OE1-OH 2.7Å; F231-Y244 CarbonylContact C-O 3.53Å; F231-Y244 WeakPolarHBondContact CA-O 3.01Å; I232-Y244 PolarHBondContact N-O 3.09Å; I232-Y244 PolarHBondContact O-N 3.05Å; V234-Y244 HydrophobicContact CB-CD2 4.32Å; V234-Y244 HydrophobicContact CB-CE2 4.4Å; V234-Y244 HydrophobicContact CG2-CD2 3.71Å; V234-Y244 HydrophobicContact CG2-CE2 4.17Å; R242-Y244 HydrophobicContact CB-CD2 4.05Å; R242-Y244 HydrophobicContact CB-CE2 3.69Å; R242-Y244 HydrophobicContact CG-CE2 4.15Å; Y244-Q250 WeakPolarHBondContact CA-O 3.38Å; Y244-C251 HydrophobicContact CD1-CB 3.9Å; Y244-C251 HydrophobicContact CE1-CB 3.45Å; Y244-C251 VanDerWaalsContact CE1-CB 3.45Å
245D98.6Very high98.4Very high26 Ų2649.2 Ų49.214%0.13927%0.265CS..EExtended strand (participates in β ladder)trans-77.2123160.8176.9-29.6000108.4F231 N247 T248 F249 Q250 F252F231-D245 HydrophobicContact CD1-CB 4.05Å; F231-D245 HydrophobicContact CE1-CB 3.84Å; D245-N247 VanDerWaalsContact C-N 3.3Å; D245-N247 PolarHBondContact O-N 2.83Å; D245-N247 WeakPolarHBondContact OD1-CA 3.39Å; D245-N247 WeakPolarHBondContact OD1-CB 3.04Å; D245-N247 PolarHBondContact OD1-N 2.87Å; D245-T248 VanDerWaalsContact CB-OG1 3.28Å; D245-T248 WeakPolarHBondContact CB-OG1 3.44Å; D245-T248 PolarHBondContact OD1-N 2.91Å; D245-T248 WeakPolarHBondContact OD2-CG2 3.41Å; D245-T248 PolarHBondContact OD2-OG1 2.94Å; D245-F249 WeakPolarHBondContact O-CA 3.41Å; D245-F249 PolarHBondContact O-N 3.03Å; D245-Q250 PolarHBondContact N-O 3.19Å; D245-Q250 VanDerWaalsContact N-O 3.09Å; D245-F252 HydrophobicContact CB-CE2 4.3Å
246I97.1Very high98.3Very high17 Ų1751.1 Ų51.19%0.08728%0.275CS..THydrogen-bonded Turntrans-73.1-24.2-175.8-68.3-70.2000112.3L199 F225 D230 I232 F249L199-I246 HydrophobicContact CD1-CD1 4.13Å; L199-I246 HydrophobicContact CD1-CG2 3.92Å; L199-I246 HydrophobicContact CD2-CD1 4.24Å; F225-I246 HydrophobicContact CE1-CD1 4.05Å; F225-I246 HydrophobicContact CE1-CG1 4.01Å; D230-I246 WeakPolarHBondContact O-CB 3.48Å; D230-I246 PolarHBondContact O-N 3.39Å; I232-I246 HydrophobicContact CB-CD1 3.95Å; I232-I246 HydrophobicContact CB-CG1 4.37Å; I232-I246 HydrophobicContact CG2-CD1 3.51Å; I232-I246 HydrophobicContact CG2-CG1 4.24Å; I246-F249 WeakPolarHBondContact O-CD1 3.47Å; I246-F249 WeakPolarHBondContact O-CE1 3.38Å
247N95.5Very high98.3Very high111 Ų11156.3 Ų56.359%0.59431%0.309SS*.THydrogen-bonded Turntrans-84.1-39.1-179.4-61-57.6000111.2D230 D245D230-N247 PolarHBondContact OD1-ND2 3.24Å; D245-N247 VanDerWaalsContact C-N 3.3Å; D245-N247 PolarHBondContact O-N 2.83Å; D245-N247 WeakPolarHBondContact OD1-CA 3.39Å; D245-N247 WeakPolarHBondContact OD1-CB 3.04Å; D245-N247 PolarHBondContact OD1-N 2.87Å
248T97.9Very high98.3Very high75 Ų7560.7 Ų60.746%0.4633%0.33SS..THydrogen-bonded Turntrans-104.7-18.8-174.768.40000114.5D245 Q250D245-T248 VanDerWaalsContact CB-OG1 3.28Å; D245-T248 WeakPolarHBondContact CB-OG1 3.44Å; D245-T248 PolarHBondContact OD1-N 2.91Å; D245-T248 WeakPolarHBondContact OD2-CG2 3.41Å; D245-T248 PolarHBondContact OD2-OG1 2.94Å; T248-Q250 PolarHBondContact O-N 3.45Å; T248-Q250 PolarHBondContact OG1-N 2.9Å
249F97.9Very high98.3Very high56 Ų5657.4 Ų57.425%0.24632%0.315CS..  trans57.420.7-171-60.9-25.9000115.2L199 K212 I214 D245 I246L199-F249 HydrophobicContact CD1-CE1 4.05Å; L199-F249 HydrophobicContact CD1-CZ 4.1Å; K212-F249 HydrophobicContact CB-CE2 3.8Å; K212-F249 HydrophobicContact CB-CZ 3.55Å; K212-F249 HydrophobicContact CD-CE2 3.68Å; K212-F249 HydrophobicContact CD-CZ 3.46Å; K212-F249 VanDerWaalsContact CD-CZ 3.46Å; K212-F249 HydrophobicContact CG-CE2 4.03Å; K212-F249 HydrophobicContact CG-CZ 4Å; I214-F249 HydrophobicContact CD1-CD1 3.69Å; I214-F249 HydrophobicContact CD1-CE1 4.05Å; I214-F249 HydrophobicContact CD1-CG 4.18Å; I214-F249 HydrophobicContact CG1-CB 4.42Å; I214-F249 HydrophobicContact CG1-CD1 3.87Å; I214-F249 HydrophobicContact CG1-CD2 4.31Å; I214-F249 HydrophobicContact CG1-CE1 4.1Å; I214-F249 HydrophobicContact CG1-CG 3.97Å; I214-F249 HydrophobicContact CG1-CZ 4.39Å; D245-F249 WeakPolarHBondContact O-CA 3.41Å; D245-F249 PolarHBondContact O-N 3.03Å; I246-F249 WeakPolarHBondContact O-CD1 3.47Å; I246-F249 WeakPolarHBondContact O-CE1 3.38Å
250Q98.5Very high98.3Very high114 Ų11456.8 Ų56.853%0.53331%0.309SS..  trans-70.2138.8167.1-67.1-176.7-16.600110Y244 D245 T248 F252Y244-Q250 WeakPolarHBondContact CA-O 3.38Å; D245-Q250 PolarHBondContact N-O 3.19Å; D245-Q250 VanDerWaalsContact N-O 3.09Å; T248-Q250 PolarHBondContact O-N 3.45Å; T248-Q250 PolarHBondContact OG1-N 2.9Å; Q250-F252 HydrophobicContact CB-CE2 3.7Å; Q250-F252 HydrophobicContact CB-CZ 3.73Å
251C98.6Very high98.3Very high59 Ų5955.2 Ų55.240%0.39930%0.299SS..EExtended strand (participates in β ladder)trans-102.9132.1177.3-174.50000109.8Y244Y244-C251 HydrophobicContact CD1-CB 3.9Å; Y244-C251 HydrophobicContact CE1-CB 3.45Å; Y244-C251 VanDerWaalsContact CE1-CB 3.45Å
252F98.7Very high98.3Very high89 Ų8960.6 Ų60.639%0.3933%0.332SS..EExtended strand (participates in β ladder)trans-122.6153.1174.8-53-86.2000109.8L243 D245 Q250L243-F252 HydrophobicContact CB-CB 4.4Å; L243-F252 PolarHBondContact N-O 2.87Å; L243-F252 PolarHBondContact O-N 3.39Å; D245-F252 HydrophobicContact CB-CE2 4.3Å; Q250-F252 HydrophobicContact CB-CE2 3.7Å; Q250-F252 HydrophobicContact CB-CZ 3.73Å
253V98.7Very high98.3Very high82 Ų8263.2 Ų63.250%0.49735%0.348SS..  trans-139.7164.5175.3-60.80000108.6L241 C255L241-V253 WeakPolarHBondContact O-CG1 3Å; V253-C255 PolarHBondContact O-N 2.88Å
254S98.3Very high98.3Very high10 Ų1062.7 Ų62.77%0.0735%0.346CS..  trans-53.6138.6172.4177.80000110.7N256 D259 N294 R295S254-N256 PolarHBondContact O-N 3.24Å; S254-N256 PolarHBondContact OG-N 3.13Å; S254-D259 PolarHBondContact OG-OD2 3Å; S254-N294 VanDerWaalsContact CB-O 3.29Å; S254-N294 WeakPolarHBondContact CB-O 3.46Å; S254-R295 WeakPolarHBondContact OG-CD 3.44Å
255C97.9Very high98.3Very high108 Ų10861.7 Ų61.773%0.7334%0.342SS*.SBendtrans-68.5-15.4176.865.60000113.5V253V253-C255 PolarHBondContact O-N 2.88Å
256N98.3Very high98.3Very high40 Ų4060.5 Ų60.521%0.21434%0.335CS..  trans-106.4111.1174-178.917.6000110.5S254 Q258 D259 R295S254-N256 PolarHBondContact O-N 3.24Å; S254-N256 PolarHBondContact OG-N 3.13Å; N256-Q258 PolarHBondContact O-N 2.87Å; N256-Q258 VanDerWaalsContact O-N 3.13Å; N256-Q258 PolarHBondContact OD1-N 2.84Å; N256-D259 WeakPolarHBondContact CB-OD1 3.3Å; N256-D259 PolarHBondContact ND2-OD1 3.07Å; N256-D259 VanDerWaalsContact O-CB 3.3Å; N256-D259 WeakPolarHBondContact O-CB 3.25Å; N256-D259 PolarHBondContact O-N 3.24Å; N256-R295 PolarHBondContact ND2-NH2 3.01Å; N256-R295 VanDerWaalsContact ND2-NH2 3.2Å
257P98.1Very high98.3Very high109 Ų10960 Ų6071%0.70833%0.333SS*.G310 helixtrans-58.4-26.1177.6-26.335.6000114.3D259 Q260P257-D259 PolarHBondContact O-N 3.3Å; P257-Q260 WeakPolarHBondContact O-CB 3.13Å; P257-Q260 WeakPolarHBondContact O-CG 3.22Å; P257-Q260 PolarHBondContact O-N 3.11Å
258Q98.4Very high98.5Very high166 Ų16654.7 Ų54.778%0.77631%0.305SS*.G310 helixtrans-69.3-17178.4-60.7178-8.700113.4N256 Q260N256-Q258 PolarHBondContact O-N 2.87Å; N256-Q258 VanDerWaalsContact O-N 3.13Å; N256-Q258 PolarHBondContact OD1-N 2.84Å; Q258-Q260 PolarHBondContact O-N 2.84Å
259D98.4Very high98.5Very high12 Ų1253.5 Ų53.56%0.06430%0.296CS..G310 helixtrans-68.2-27.9176.6-68.88.1000111.4S254 N256 P257 K287 W289 R295 C296S254-D259 PolarHBondContact OG-OD2 3Å; N256-D259 WeakPolarHBondContact CB-OD1 3.3Å; N256-D259 PolarHBondContact ND2-OD1 3.07Å; N256-D259 VanDerWaalsContact O-CB 3.3Å; N256-D259 WeakPolarHBondContact O-CB 3.25Å; N256-D259 PolarHBondContact O-N 3.24Å; P257-D259 PolarHBondContact O-N 3.3Å; D259-K287 VanDerWaalsContact O-CD 3.25Å; D259-K287 WeakPolarHBondContact O-CD 3.37Å; D259-K287 WeakPolarHBondContact O-CE 3.48Å; D259-K287 PolarHBondContact O-NZ 3.43Å; D259-W289 HydrophobicContact CB-CH2 4.01Å; D259-W289 HydrophobicContact CB-CZ3 3.69Å; D259-W289 WeakPolarHBondContact O-CH2 3.26Å; D259-R295 IonicContact OD1-CZ 3.37Å; D259-R295 IonicContact OD1-NE 3.53Å; D259-R295 IonicContact OD1-NH2 3.8Å; D259-R295 PolarHBondContact OD1-NH2 3.26Å; D259-R295 VanDerWaalsContact OD1-NH2 3.11Å; D259-R295 WeakPolarHBondContact OD2-CA 3.29Å; D259-R295 WeakPolarHBondContact OD2-CD 3.2Å; D259-R295 IonicContact OD2-CZ 3.09Å; D259-R295 IonicContact OD2-NE 2.87Å; D259-R295 PolarHBondContact OD2-NE 3.1Å; D259-R295 IonicContact OD2-NH2 2.74Å; D259-C296 HydrophobicContact CB-CB 3.61Å; D259-C296 PolarHBondContact OD2-N 3.01Å
260Q98.8Very high98.6Very high17 Ų1751.9 Ų51.98%0.07929%0.288CS..SBendtrans-67.8158.8-170.7-56.5-63.3-22.800112.5T240 P257 Q258 K287T240-Q260 VanDerWaalsContact CA-OE1 3.24Å; T240-Q260 HydrophobicContact CG2-CB 4.19Å; T240-Q260 HydrophobicContact CG2-CG 3.94Å; P257-Q260 WeakPolarHBondContact O-CB 3.13Å; P257-Q260 WeakPolarHBondContact O-CG 3.22Å; P257-Q260 PolarHBondContact O-N 3.11Å; Q258-Q260 PolarHBondContact O-N 2.84Å; Q260-K287 VanDerWaalsContact O-CE 3.3Å; Q260-K287 WeakPolarHBondContact O-CE 3.31Å
261H98.9Very high98.5Very high8 Ų846.7 Ų46.74%0.03726%0.264CS..  trans-67169.1169.9-79.4-73.4000110.9P239 I265 T279 S281 D283P239-H261 VanDerWaalsContact CB-C 3.48Å; P239-H261 HydrophobicContact CB-CB 4.27Å; P239-H261 WeakPolarHBondContact CB-O 3.3Å; P239-H261 WeakPolarHBondContact O-CB 3.3Å; P239-H261 PolarHBondContact O-N 2.89Å; H261-I265 HydrophobicContact CB-CG1 4.49Å; H261-T279 WeakPolarHBondContact NE2-CB 3.4Å; H261-T279 PolarHBondContact NE2-OG1 2.8Å; H261-S281 VanDerWaalsContact CG-CB 3.5Å; H261-S281 WeakPolarHBondContact ND1-CB 3.16Å; H261-D283 WeakPolarHBondContact CA-OD2 3.07Å; H261-D283 VanDerWaalsContact CB-OD2 3.3Å; H261-D283 WeakPolarHBondContact CB-OD2 3.37Å; H261-D283 IonicContact CE1-OD1 3.7Å; H261-D283 IonicContact CG-OD2 3.65Å; H261-D283 IonicContact ND1-OD1 3.75Å; H261-D283 PolarHBondContact ND1-OD1 3.21Å; H261-D283 IonicContact ND1-OD2 3.97Å; H261-D283 PolarHBondContact ND1-OD2 2.86Å
262T98.7Very high98Very high118 Ų11847.6 Ų47.672%0.72428%0.276SS*.SBendtrans-109.2-2.4177.2580000113.7D283T262-D283 PolarHBondContact N-OD2 3.07Å; T262-D283 WeakPolarHBondContact OG1-CB 3.38Å; T262-D283 PolarHBondContact OG1-OD2 2.83Å
263D98.8Very high97.7Very high73 Ų7347 Ų4739%0.3928%0.283SS..SBendtrans-148.5176.6173-158.3-17000109.8P239 I265 S281 K282 D283P239-D263 WeakPolarHBondContact CA-O 3.43Å; D263-I265 PolarHBondContact O-N 3.14Å; D263-S281 PolarHBondContact O-OG 2.61Å; D263-K282 HydrophobicContact CB-CB 3.84Å; D263-K282 WeakPolarHBondContact OD2-CB 3.42Å; D263-D283 HydrophobicContact CB-CB 3.99Å
264A98.7Very high97.5Very high5 Ų543.6 Ų43.64%0.04126%0.264CS..  trans-48.6131.6-176.400000113.6Q237 C266 S281 K282Q237-A264 WeakPolarHBondContact O-CA 3.07Å; Q237-A264 WeakPolarHBondContact O-CB 3.31Å; A264-C266 PolarHBondContact O-N 2.6Å; A264-S281 WeakPolarHBondContact O-CA 3.33Å; A264-S281 PolarHBondContact O-OG 3.32Å; A264-K282 HydrophobicContact CB-CD 4.09Å; A264-K282 HydrophobicContact CB-CG 4.22Å; A264-K282 PolarHBondContact O-N 3.35Å
265I98.9Very high97.4Very high0 Ų046.9 Ų46.90%028%0.28CS..EExtended strand (participates in β ladder)trans-76.2125178.4-58.8172.8000108.8R221 T236 L241 H261 D263 V268R221-I265 WeakPolarHBondContact CB-O 3.13Å; R221-I265 WeakPolarHBondContact CD-O 3.35Å; R221-I265 PolarHBondContact NE-O 2.63Å; R221-I265 VanDerWaalsContact NE-O 3.14Å; T236-I265 PolarHBondContact O-N 3.09Å; T236-I265 VanDerWaalsContact O-N 3.09Å; L241-I265 HydrophobicContact CB-CD1 3.79Å; L241-I265 HydrophobicContact CD1-CD1 3.83Å; L241-I265 HydrophobicContact CG-CD1 4.44Å; H261-I265 HydrophobicContact CB-CG1 4.49Å; D263-I265 PolarHBondContact O-N 3.14Å; I265-V268 HydrophobicContact CG2-CG2 3.52Å
266C98.6Very high97.4Very high1 Ų143.2 Ų43.21%0.00725%0.253CS..EExtended strand (participates in β ladder)trans-95.6-33.8-177.5-76.80000113.2R221 A264 G280 V309 R356R221-C266 PolarHBondContact NH2-SG 2.94Å; A264-C266 PolarHBondContact O-N 2.6Å; C266-G280 WeakPolarHBondContact CA-O 3.22Å; C266-G280 WeakPolarHBondContact CB-O 3.17Å; C266-G280 PolarHBondContact N-O 3.41Å; C266-V309 WeakPolarHBondContact CB-O 3.42Å; C266-V309 PolarHBondContact SG-O 3.33Å; C266-R356 PolarHBondContact O-NH1 2.84Å
267S98.6Very high97.4Very high6 Ų641.6 Ų41.64%0.04224%0.244CC..EExtended strand (participates in β ladder)trans-148.4147.8179.360.30000110.9S222 T279 G280 S311 A312S222-S267 WeakPolarHBondContact OG-CA 3.5Å; S267-T279 VanDerWaalsContact O-CA 3.24Å; S267-T279 WeakPolarHBondContact O-CA 3.34Å; S267-G280 PolarHBondContact N-O 2.79Å; S267-G280 PolarHBondContact O-N 2.9Å; S267-G280 PolarHBondContact OG-N 2.75Å; S267-S311 WeakPolarHBondContact OG-CA 3.45Å; S267-A312 PolarHBondContact OG-N 3Å; S267-A312 VanDerWaalsContact OG-N 3.09Å
268V98.9Very high97.5Very high0 Ų036.4 Ų36.40%021%0.21CC..EExtended strand (participates in β ladder)trans-142.6128.6175.3-174.40000107.7S222 S224 L233 L241 I265 V278 T279S222-V268 PolarHBondContact OG-N 2.78Å; S224-V268 WeakPolarHBondContact CB-O 3.24Å; L233-V268 HydrophobicContact CB-CG1 3.64Å; L233-V268 HydrophobicContact CD1-CG1 3.67Å; L233-V268 HydrophobicContact CG-CG1 4.29Å; L241-V268 HydrophobicContact CD1-CB 4.43Å; L241-V268 HydrophobicContact CD1-CG1 4.03Å; L241-V268 HydrophobicContact CD1-CG2 3.52Å; L241-V268 HydrophobicContact CD2-CG1 4.49Å; I265-V268 HydrophobicContact CG2-CG2 3.52Å; V268-V278 WeakPolarHBondContact CA-O 3.41Å; V268-T279 HydrophobicContact CB-CG2 4.28Å; V268-T279 HydrophobicContact CG1-CG2 3.99Å; V268-T279 HydrophobicContact CG2-CG2 3.92Å
269N98.8Very high97.5Very high50 Ų5028.5 Ų28.527%0.26717%0.173SC..EExtended strand (participates in β ladder)trans-145129.5177.7-70.4-75.4000111.2Y277 V278 A312N269-Y277 CarbonylContact O-C 3.46Å; N269-Y277 VanDerWaalsContact O-CA 3.26Å; N269-Y277 WeakPolarHBondContact O-CA 3.47Å; N269-Y277 WeakPolarHBondContact O-CB 3.33Å; N269-V278 HydrophobicContact CB-CG1 4.3Å; N269-V278 PolarHBondContact N-O 2.79Å; N269-V278 PolarHBondContact O-N 2.89Å; N269-A312 PolarHBondContact ND2-O 3.48Å
270Y98.6Very high97.5Very high23 Ų2327.9 Ų27.99%0.0917%0.17CC..EExtended strand (participates in β ladder)trans-70.1150.9163.3-84.4-76.4000110.8S224 F225 H226 L233 A274 Y277S224-Y270 PolarHBondContact OG-N 2.93Å; S224-Y270 VanDerWaalsContact OG-N 3.1Å; F225-Y270 WeakPolarHBondContact O-CD2 3.39Å; H226-Y270 HydrophobicContact CB-CD2 4.45Å; H226-Y270 HydrophobicContact CB-CE2 3.89Å; H226-Y270 AromaticContact CD2-CE1 3.75Å; H226-Y270 AromaticContact CD2-CZ 3.7Å; L233-Y270 HydrophobicContact CB-CE2 4.33Å; L233-Y270 HydrophobicContact CD1-CD2 3.82Å; L233-Y270 HydrophobicContact CD1-CE1 4.1Å; L233-Y270 HydrophobicContact CD1-CE2 3.29Å; L233-Y270 HydrophobicContact CD1-CG 4.42Å; L233-Y270 VanDerWaalsContact CD1-CZ 3.43Å; L233-Y270 HydrophobicContact CG-CD2 4.37Å; L233-Y270 HydrophobicContact CG-CE2 3.48Å; L233-Y270 VanDerWaalsContact CG-CE2 3.48Å; Y270-A274 HydrophobicContact CD1-CB 4.45Å; Y270-Y277 HydrophobicContact CD1-CD1 4.21Å; Y270-Y277 HydrophobicContact CD1-CG 4.44Å; Y270-Y277 AromaticContact CE1-CD1 3.7Å; Y270-Y277 HydrophobicContact CE1-CD1 3.7Å; Y270-Y277 HydrophobicContact CE1-CG 4.26Å
271N96.7Very high97.5Very high4 Ų427.1 Ų27.12%0.02117%0.166CC..  trans-78.6171.516180.2-25.9000111.2S273 A274 N275 M276 F314 S318N271-S273 VanDerWaalsContact C-N 3.34Å; N271-S273 PolarHBondContact ND2-OG 3.05Å; N271-S273 VanDerWaalsContact ND2-OG 3.12Å; N271-S273 PolarHBondContact O-N 3.4Å; N271-A274 PolarHBondContact O-N 3.3Å; N271-A274 WeakPolarHBondContact OD1-CA 3.38Å; N271-A274 PolarHBondContact OD1-N 2.88Å; N271-N275 PolarHBondContact ND2-OD1 3.06Å; N271-N275 PolarHBondContact OD1-N 3.31Å; N271-N275 PolarHBondContact OD1-OD1 2.66Å; N271-M276 PolarHBondContact N-O 2.95Å; N271-M276 PolarHBondContact OD1-N 3.47Å; N271-M276 VanDerWaalsContact OD1-N 3.15Å; N271-M276 PolarHBondContact OD1-O 2.85Å; N271-F314 HydrophobicContact CB-CB 4.16Å; N271-F314 HydrophobicContact CB-CD1 3.93Å; N271-F314 HydrophobicContact CB-CD2 3.58Å; N271-F314 HydrophobicContact CB-CE1 4.16Å; N271-F314 HydrophobicContact CB-CE2 3.85Å; N271-F314 HydrophobicContact CB-CG 3.62Å; N271-F314 HydrophobicContact CB-CZ 4.13Å; N271-S318 WeakPolarHBondContact ND2-CB 3.49Å; N271-S318 PolarHBondContact ND2-OG 3.27Å
272A88.9Confident97.5Very high78 Ų7830.1 Ų30.165%0.64518%0.179SC*.THydrogen-bonded Turntrans-62.7-36.6-173.100000113.7A274A272-A274 VanDerWaalsContact C-N 3.32Å
273S91.5Very high97.5Very high76 Ų7626.1 Ų26.153%0.53115%0.153SC..THydrogen-bonded Turntrans-85.5-1.1-179.659.70000114.1N271 N275N271-S273 VanDerWaalsContact C-N 3.34Å; N271-S273 PolarHBondContact ND2-OG 3.05Å; N271-S273 VanDerWaalsContact ND2-OG 3.12Å; N271-S273 PolarHBondContact O-N 3.4Å; S273-N275 PolarHBondContact O-N 3.01Å; S273-N275 PolarHBondContact OG-OD1 2.85Å
274A95.2Very high97.5Very high12 Ų1222.6 Ų22.610%0.09914%0.135CC..SBendtrans62-1.3-174.600000116.5H226 P227 Y270 N271 A272 M276 G291H226-A274 VanDerWaalsContact NE2-CB 3.25Å; H226-A274 WeakPolarHBondContact NE2-CB 3.4Å; P227-A274 HydrophobicContact CB-CB 4.23Å; P227-A274 VanDerWaalsContact CD-CB 3.49Å; P227-A274 HydrophobicContact CG-CB 3.58Å; Y270-A274 HydrophobicContact CD1-CB 4.45Å; N271-A274 PolarHBondContact O-N 3.3Å; N271-A274 WeakPolarHBondContact OD1-CA 3.38Å; N271-A274 PolarHBondContact OD1-N 2.88Å; A272-A274 VanDerWaalsContact C-N 3.32Å; A274-M276 PolarHBondContact O-N 3.13Å; A274-G291 WeakPolarHBondContact O-CA 3.25Å
275N95.9Very high97.5Very high79 Ų7923.2 Ų23.242%0.42214%0.139SC..SBendtrans-72.8-14.1-177.874.3-19.5000112.5N271 S273 G291N271-N275 PolarHBondContact ND2-OD1 3.06Å; N271-N275 PolarHBondContact OD1-N 3.31Å; N271-N275 PolarHBondContact OD1-OD1 2.66Å; S273-N275 PolarHBondContact O-N 3.01Å; S273-N275 PolarHBondContact OG-OD1 2.85Å; N275-G291 PolarHBondContact O-N 3.14Å
276M98.3Very high97.5Very high31 Ų3123.2 Ų23.215%0.15314%0.139CC..EExtended strand (participates in β ladder)trans-140.9155.9175.8-67179.6-74.700111.4N271 A274 L288 W289 I297 F314N271-M276 PolarHBondContact N-O 2.95Å; N271-M276 PolarHBondContact OD1-N 3.47Å; N271-M276 VanDerWaalsContact OD1-N 3.15Å; N271-M276 PolarHBondContact OD1-O 2.85Å; A274-M276 PolarHBondContact O-N 3.13Å; M276-L288 HydrophobicContact CB-CD1 4.14Å; M276-L288 HydrophobicContact CG-CD1 4.46Å; M276-L288 HydrophobicContact SD-CD1 4.09Å; M276-L288 HydrophobicContact SD-CD2 4.27Å; M276-W289 VanDerWaalsContact CA-O 3.25Å; M276-W289 WeakPolarHBondContact CA-O 3.21Å; M276-I297 HydrophobicContact CG-CD1 4.37Å; M276-F314 HydrophobicContact CB-CE1 4.22Å; M276-F314 HydrophobicContact CB-CZ 3.86Å
277Y98.9Very high97.5Very high5 Ų523.9 Ų23.92%0.0214%0.141CC..EExtended strand (participates in β ladder)trans-138.8158164.557.1-87.4000110.7L233 L241 N269 Y270 T279 W289 D290 N294L233-Y277 HydrophobicContact CD1-CD1 3.92Å; L233-Y277 HydrophobicContact CD1-CD2 3.53Å; L233-Y277 HydrophobicContact CD1-CE1 4.39Å; L233-Y277 HydrophobicContact CD1-CE2 4.02Å; L233-Y277 HydrophobicContact CD1-CG 3.46Å; L233-Y277 VanDerWaalsContact CD1-CG 3.46Å; L233-Y277 HydrophobicContact CD2-CE2 4.35Å; L241-Y277 HydrophobicContact CD2-CD2 3.94Å; L241-Y277 HydrophobicContact CD2-CE2 3.3Å; N269-Y277 CarbonylContact O-C 3.46Å; N269-Y277 VanDerWaalsContact O-CA 3.26Å; N269-Y277 WeakPolarHBondContact O-CA 3.47Å; N269-Y277 WeakPolarHBondContact O-CB 3.33Å; Y270-Y277 HydrophobicContact CD1-CD1 4.21Å; Y270-Y277 HydrophobicContact CD1-CG 4.44Å; Y270-Y277 AromaticContact CE1-CD1 3.7Å; Y270-Y277 HydrophobicContact CE1-CD1 3.7Å; Y270-Y277 HydrophobicContact CE1-CG 4.26Å; Y277-T279 HydrophobicContact CD2-CG2 4.5Å; Y277-W289 HydrophobicContact CD1-CB 3.96Å; Y277-W289 HydrophobicContact CD2-CB 3.53Å; Y277-W289 AromaticContact CD2-CD1 3.56Å; Y277-W289 HydrophobicContact CD2-CD2 4.46Å; Y277-W289 AromaticContact CD2-CG 3.6Å; Y277-W289 HydrophobicContact CD2-CG 3.6Å; Y277-W289 HydrophobicContact CE1-CB 3.6Å; Y277-W289 HydrophobicContact CE1-CG 4.45Å; Y277-W289 HydrophobicContact CE2-CB 3.13Å; Y277-W289 AromaticContact CE2-CD1 3.44Å; Y277-W289 VanDerWaalsContact CE2-CD1 3.44Å; Y277-W289 AromaticContact CE2-CD2 3.59Å; Y277-W289 HydrophobicContact CE2-CD2 3.59Å; Y277-W289 HydrophobicContact CE2-CE3 4.18Å; Y277-W289 AromaticContact CE2-CG 3.09Å; Y277-W289 HydrophobicContact CE2-CG 3.09Å; Y277-W289 HydrophobicContact CG-CB 3.93Å; Y277-W289 HydrophobicContact CG-CG 4.46Å; Y277-W289 AromaticContact CZ-CG 3.59Å; Y277-W289 PolarHBondContact N-O 3.25Å; Y277-W289 VanDerWaalsContact N-O 3.08Å; Y277-W289 PolarHBondContact O-N 2.72Å; Y277-D290 VanDerWaalsContact CE1-O 3.32Å; Y277-D290 WeakPolarHBondContact CE1-O 3.44Å; Y277-N294 WeakPolarHBondContact OH-CA 3.49Å; Y277-N294 PolarHBondContact OH-ND2 3.13Å
278V98.9Very high97.5Very high0 Ų023.7 Ų23.70%014%0.14CC..EExtended strand (participates in β ladder)trans-124.7141.3-177.4680000110.2V268 N269 I286 K287 A312 F314 I321V268-V278 WeakPolarHBondContact CA-O 3.41Å; N269-V278 HydrophobicContact CB-CG1 4.3Å; N269-V278 PolarHBondContact N-O 2.79Å; N269-V278 PolarHBondContact O-N 2.89Å; V278-I286 HydrophobicContact CG2-CG2 3.48Å; V278-I286 VanDerWaalsContact CG2-CG2 3.48Å; V278-K287 WeakPolarHBondContact CA-O 3.47Å; V278-A312 HydrophobicContact CG1-CB 4.02Å; V278-A312 WeakPolarHBondContact CG1-O 3.26Å; V278-A312 HydrophobicContact CG2-CB 3.78Å; V278-F314 HydrophobicContact CB-CD2 4.42Å; V278-F314 HydrophobicContact CB-CE2 3.64Å; V278-F314 HydrophobicContact CB-CZ 3.88Å; V278-F314 HydrophobicContact CG1-CD2 3.86Å; V278-F314 HydrophobicContact CG1-CE2 3.52Å; V278-F314 HydrophobicContact CG1-CZ 4.23Å; V278-I321 HydrophobicContact CG2-CD1 3.91Å; V278-I321 HydrophobicContact CG2-CG1 4.34Å; V278-I321 HydrophobicContact CG2-CG2 4.07Å
279T98.9Very high97.5Very high0 Ų023.7 Ų23.70%014%0.14CC..EExtended strand (participates in β ladder)trans-126.1145.6174.357.10000111.6L241 H261 S267 V268 Y277 I286 K287 W289L241-T279 HydrophobicContact CD1-CG2 4.24Å; L241-T279 HydrophobicContact CD2-CG2 3.85Å; H261-T279 WeakPolarHBondContact NE2-CB 3.4Å; H261-T279 PolarHBondContact NE2-OG1 2.8Å; S267-T279 VanDerWaalsContact O-CA 3.24Å; S267-T279 WeakPolarHBondContact O-CA 3.34Å; V268-T279 HydrophobicContact CB-CG2 4.28Å; V268-T279 HydrophobicContact CG1-CG2 3.99Å; V268-T279 HydrophobicContact CG2-CG2 3.92Å; Y277-T279 HydrophobicContact CD2-CG2 4.5Å; T279-I286 CarbonylContact O-C 3.49Å; T279-I286 VanDerWaalsContact O-CA 3.28Å; T279-I286 WeakPolarHBondContact O-CA 3.44Å; T279-K287 PolarHBondContact N-O 3.27Å; T279-K287 PolarHBondContact O-N 3.11Å; T279-W289 PolarHBondContact OG1-NE1 2.69Å
280G98.8Very high97.5Very high0 Ų023.8 Ų23.80%014%0.14CC..EExtended strand (participates in β ladder)trans-122.3141169.500000109.3C266 S267C266-G280 WeakPolarHBondContact CA-O 3.22Å; C266-G280 WeakPolarHBondContact CB-O 3.17Å; C266-G280 PolarHBondContact N-O 3.41Å; S267-G280 PolarHBondContact N-O 2.79Å; S267-G280 PolarHBondContact O-N 2.9Å; S267-G280 PolarHBondContact OG-N 2.75Å
281S98.8Very high97.4Very high0 Ų023.2 Ų23.20%014%0.141CC..EExtended strand (participates in β ladder)trans-134.3163.8-174.6169.60000112.9H261 D263 A264 D283 G284 C285 V309H261-S281 VanDerWaalsContact CG-CB 3.5Å; H261-S281 WeakPolarHBondContact ND1-CB 3.16Å; D263-S281 PolarHBondContact O-OG 2.61Å; A264-S281 WeakPolarHBondContact O-CA 3.33Å; A264-S281 PolarHBondContact O-OG 3.32Å; S281-D283 VanDerWaalsContact CB-OD1 3.23Å; S281-D283 WeakPolarHBondContact CB-OD1 3.3Å; S281-D283 PolarHBondContact O-N 2.79Å; S281-D283 PolarHBondContact OG-N 3.44Å; S281-D283 VanDerWaalsContact OG-N 3.16Å; S281-D283 PolarHBondContact OG-OD1 2.64Å; S281-G284 PolarHBondContact O-N 2.74Å; S281-C285 PolarHBondContact N-O 3.15Å; S281-V309 PolarHBondContact O-N 3.1Å
282K98.6Very high97.3Very high72 Ų7229 Ų2931%0.31318%0.176SC..THydrogen-bonded Turntrans-61-19168.1-73-161.4174.7-174.20114.2D263 A264 G284 E308D263-K282 HydrophobicContact CB-CB 3.84Å; D263-K282 WeakPolarHBondContact OD2-CB 3.42Å; A264-K282 HydrophobicContact CB-CD 4.09Å; A264-K282 HydrophobicContact CB-CG 4.22Å; A264-K282 PolarHBondContact O-N 3.35Å; K282-G284 PolarHBondContact O-N 3.4Å; K282-E308 HydrophobicContact CB-CG 4.07Å; K282-E308 HydrophobicContact CD-CG 4.5Å; K282-E308 HydrophobicContact CG-CB 4.42Å; K282-E308 HydrophobicContact CG-CG 3.95Å
283D98.6Very high97.7Very high33 Ų3328.2 Ų28.218%0.17617%0.166CC..THydrogen-bonded Turntrans-69-0.1173.966.911.3000113.7H261 T262 D263 S281 C285H261-D283 WeakPolarHBondContact CA-OD2 3.07Å; H261-D283 VanDerWaalsContact CB-OD2 3.3Å; H261-D283 WeakPolarHBondContact CB-OD2 3.37Å; H261-D283 IonicContact CE1-OD1 3.7Å; H261-D283 IonicContact CG-OD2 3.65Å; H261-D283 IonicContact ND1-OD1 3.75Å; H261-D283 PolarHBondContact ND1-OD1 3.21Å; H261-D283 IonicContact ND1-OD2 3.97Å; H261-D283 PolarHBondContact ND1-OD2 2.86Å; T262-D283 PolarHBondContact N-OD2 3.07Å; T262-D283 WeakPolarHBondContact OG1-CB 3.38Å; T262-D283 PolarHBondContact OG1-OD2 2.83Å; D263-D283 HydrophobicContact CB-CB 3.99Å; S281-D283 VanDerWaalsContact CB-OD1 3.23Å; S281-D283 WeakPolarHBondContact CB-OD1 3.3Å; S281-D283 PolarHBondContact O-N 2.79Å; S281-D283 PolarHBondContact OG-N 3.44Å; S281-D283 VanDerWaalsContact OG-N 3.16Å; S281-D283 PolarHBondContact OG-OD1 2.64Å; D283-C285 PolarHBondContact O-N 3.42Å; D283-C285 WeakPolarHBondContact OD1-CA 3.36Å; D283-C285 WeakPolarHBondContact OD1-CB 3.18Å; D283-C285 PolarHBondContact OD1-N 2.63Å
284G98.2Very high98.1Very high0 Ų025.9 Ų25.90%015%0.148CC..SBendtrans76.210.117900000113.6S281 K282 K302 A303 A307S281-G284 PolarHBondContact O-N 2.74Å; K282-G284 PolarHBondContact O-N 3.4Å; G284-K302 CarbonylContact O-C 3.58Å; G284-A303 PolarHBondContact O-N 2.89Å; G284-A307 VanDerWaalsContact CA-O 3.29Å; G284-A307 WeakPolarHBondContact CA-O 3.43Å
285C98.7Very high98.2Very high18 Ų1829.7 Ų29.712%0.12216%0.16CC..  trans-103.2147.8178-57.90000112S281 D283 T299 F300S281-C285 PolarHBondContact N-O 3.15Å; D283-C285 PolarHBondContact O-N 3.42Å; D283-C285 WeakPolarHBondContact OD1-CA 3.36Å; D283-C285 WeakPolarHBondContact OD1-CB 3.18Å; D283-C285 PolarHBondContact OD1-N 2.63Å; C285-T299 HydrophobicContact CB-CG2 4.11Å; C285-F300 WeakPolarHBondContact CA-O 3Å
286I98.9Very high98.3Very high0 Ų027 Ų270%015%0.147CC..EExtended strand (participates in β ladder)trans-99.5138.4157.1-61162.3000106.6V278 T279 F300 A303 V309 A312 S323 W333V278-I286 HydrophobicContact CG2-CG2 3.48Å; V278-I286 VanDerWaalsContact CG2-CG2 3.48Å; T279-I286 CarbonylContact O-C 3.49Å; T279-I286 VanDerWaalsContact O-CA 3.28Å; T279-I286 WeakPolarHBondContact O-CA 3.44Å; I286-F300 HydrophobicContact CB-CB 4.06Å; I286-F300 HydrophobicContact CB-CD2 3.82Å; I286-F300 HydrophobicContact CB-CG 4.28Å; I286-F300 HydrophobicContact CG2-CD2 3.79Å; I286-F300 HydrophobicContact CG2-CE2 4.23Å; I286-F300 PolarHBondContact N-O 3.47Å; I286-F300 WeakPolarHBondContact O-CD2 3.01Å; I286-F300 PolarHBondContact O-N 3.1Å; I286-A303 HydrophobicContact CB-CB 4.4Å; I286-A303 HydrophobicContact CD1-CB 3.65Å; I286-A303 HydrophobicContact CG1-CB 3.75Å; I286-V309 HydrophobicContact CD1-CG1 4.49Å; I286-V309 HydrophobicContact CG1-CG1 3.85Å; I286-V309 HydrophobicContact CG1-CG2 4.18Å; I286-A312 HydrophobicContact CG2-CB 4.42Å; I286-S323 VanDerWaalsContact CD1-CB 3.46Å; I286-S323 WeakPolarHBondContact CD1-OG 3.5Å; I286-W333 HydrophobicContact CD1-CZ2 4.09Å
287K98.9Very high98.3Very high14 Ų1429.7 Ų29.76%0.06116%0.161CC..EExtended strand (participates in β ladder)trans-121.5132.7170.5-72.1177.2175.1-86.30110.1D259 Q260 V278 T279 W289 T298 T299D259-K287 VanDerWaalsContact O-CD 3.25Å; D259-K287 WeakPolarHBondContact O-CD 3.37Å; D259-K287 WeakPolarHBondContact O-CE 3.48Å; D259-K287 PolarHBondContact O-NZ 3.43Å; Q260-K287 VanDerWaalsContact O-CE 3.3Å; Q260-K287 WeakPolarHBondContact O-CE 3.31Å; V278-K287 WeakPolarHBondContact CA-O 3.47Å; T279-K287 PolarHBondContact N-O 3.27Å; T279-K287 PolarHBondContact O-N 3.11Å; K287-W289 HydrophobicContact CB-CZ2 4.05Å; K287-W289 VanDerWaalsContact CB-NE1 3.34Å; K287-W289 HydrophobicContact CD-CH2 4.46Å; K287-W289 HydrophobicContact CD-CZ2 3.74Å; K287-W289 VanDerWaalsContact O-CD1 3.27Å; K287-W289 PolarHBondContact O-NE1 2.82Å; K287-T298 WeakPolarHBondContact CA-O 3.3Å; K287-T299 HydrophobicContact CG-CG2 4.09Å; K287-T299 PolarHBondContact NZ-OG1 3.15Å
288L98.8Very high98.2Very high2 Ų231.5 Ų31.51%0.0117%0.172CC..EExtended strand (participates in β ladder)trans-100.8135171.4178.467.5000108.5M276 I297 T298 F300 F314 I321 I335M276-L288 HydrophobicContact CB-CD1 4.14Å; M276-L288 HydrophobicContact CG-CD1 4.46Å; M276-L288 HydrophobicContact SD-CD1 4.09Å; M276-L288 HydrophobicContact SD-CD2 4.27Å; L288-I297 HydrophobicContact CG-CB 4.46Å; L288-I297 HydrophobicContact CG-CD1 4.31Å; L288-I297 PolarHBondContact O-N 3.31Å; L288-T298 PolarHBondContact N-O 2.84Å; L288-T298 PolarHBondContact O-N 3.2Å; L288-F300 HydrophobicContact CB-CE2 4.17Å; L288-F314 HydrophobicContact CD1-CE1 3.81Å; L288-F314 HydrophobicContact CD1-CZ 3.56Å; L288-I321 HydrophobicContact CD1-CD1 4.35Å; L288-I335 HydrophobicContact CD2-CG2 3.46Å; L288-I335 VanDerWaalsContact CD2-CG2 3.46Å
289W98.9Very high98.2Very high1 Ų134 Ų340%0.00419%0.188CC..EExtended strand (participates in β ladder)trans-129.5149.3-172.6-53.778.8000111.3D259 M276 Y277 T279 K287 R295 C296D259-W289 HydrophobicContact CB-CH2 4.01Å; D259-W289 HydrophobicContact CB-CZ3 3.69Å; D259-W289 WeakPolarHBondContact O-CH2 3.26Å; M276-W289 VanDerWaalsContact CA-O 3.25Å; M276-W289 WeakPolarHBondContact CA-O 3.21Å; Y277-W289 HydrophobicContact CD1-CB 3.96Å; Y277-W289 HydrophobicContact CD2-CB 3.53Å; Y277-W289 AromaticContact CD2-CD1 3.56Å; Y277-W289 HydrophobicContact CD2-CD2 4.46Å; Y277-W289 AromaticContact CD2-CG 3.6Å; Y277-W289 HydrophobicContact CD2-CG 3.6Å; Y277-W289 HydrophobicContact CE1-CB 3.6Å; Y277-W289 HydrophobicContact CE1-CG 4.45Å; Y277-W289 HydrophobicContact CE2-CB 3.13Å; Y277-W289 AromaticContact CE2-CD1 3.44Å; Y277-W289 VanDerWaalsContact CE2-CD1 3.44Å; Y277-W289 AromaticContact CE2-CD2 3.59Å; Y277-W289 HydrophobicContact CE2-CD2 3.59Å; Y277-W289 HydrophobicContact CE2-CE3 4.18Å; Y277-W289 AromaticContact CE2-CG 3.09Å; Y277-W289 HydrophobicContact CE2-CG 3.09Å; Y277-W289 HydrophobicContact CG-CB 3.93Å; Y277-W289 HydrophobicContact CG-CG 4.46Å; Y277-W289 AromaticContact CZ-CG 3.59Å; Y277-W289 PolarHBondContact N-O 3.25Å; Y277-W289 VanDerWaalsContact N-O 3.08Å; Y277-W289 PolarHBondContact O-N 2.72Å; T279-W289 PolarHBondContact OG1-NE1 2.69Å; K287-W289 HydrophobicContact CB-CZ2 4.05Å; K287-W289 VanDerWaalsContact CB-NE1 3.34Å; K287-W289 HydrophobicContact CD-CH2 4.46Å; K287-W289 HydrophobicContact CD-CZ2 3.74Å; K287-W289 VanDerWaalsContact O-CD1 3.27Å; K287-W289 PolarHBondContact O-NE1 2.82Å; W289-R295 WeakPolarHBondContact CA-O 3.32Å; W289-C296 HydrophobicContact CD2-CB 4.23Å; W289-C296 HydrophobicContact CE3-CB 3.89Å; W289-C296 HydrophobicContact CH2-CB 4.29Å; W289-C296 HydrophobicContact CZ3-CB 3.93Å
290D98.4Very high98.2Very high52 Ų5234.5 Ų34.528%0.27819%0.19SC..EExtended strand (participates in β ladder)trans-79.2128.2171.8-179.9-84.5000109.4Y277 V292 S293 N294 R295 I297Y277-D290 VanDerWaalsContact CE1-O 3.32Å; Y277-D290 WeakPolarHBondContact CE1-O 3.44Å; D290-V292 VanDerWaalsContact C-N 3.27Å; D290-V292 PolarHBondContact O-N 3.38Å; D290-V292 PolarHBondContact OD1-N 2.98Å; D290-S293 VanDerWaalsContact CB-OG 3.29Å; D290-S293 WeakPolarHBondContact CB-OG 3.22Å; D290-S293 VanDerWaalsContact CG-OG 3.24Å; D290-S293 WeakPolarHBondContact OD1-CB 3.38Å; D290-S293 PolarHBondContact OD1-N 3.22Å; D290-S293 PolarHBondContact OD1-OG 3.14Å; D290-N294 WeakPolarHBondContact O-CA 3.03Å; D290-N294 PolarHBondContact O-N 3.41Å; D290-R295 PolarHBondContact N-O 3.11Å; D290-I297 HydrophobicContact CB-CD1 3.85Å; D290-I297 HydrophobicContact CB-CG1 3.88Å
291G96.9Very high98.1Very high10 Ų1041.8 Ų41.810%0.10322%0.224CC..THydrogen-bonded Turntrans-69.8-19.5-174.100000114.8A274 N275A274-G291 WeakPolarHBondContact O-CA 3.25Å; N275-G291 PolarHBondContact O-N 3.14Å
292V95.3Very high98Very high125 Ų12549 Ų4976%0.75826%0.255SS*.THydrogen-bonded Turntrans-102.1-49-174.1178.90000111.5D290 N294D290-V292 VanDerWaalsContact C-N 3.27Å; D290-V292 PolarHBondContact O-N 3.38Å; D290-V292 PolarHBondContact OD1-N 2.98Å; V292-N294 VanDerWaalsContact C-N 3.35Å
293S97.1Very high98Very high62 Ų6245.6 Ų45.643%0.43424%0.24SC..THydrogen-bonded Turntrans-82.8-15.6179.266.30000113.1D290 R295D290-S293 VanDerWaalsContact CB-OG 3.29Å; D290-S293 WeakPolarHBondContact CB-OG 3.22Å; D290-S293 VanDerWaalsContact CG-OG 3.24Å; D290-S293 WeakPolarHBondContact OD1-CB 3.38Å; D290-S293 PolarHBondContact OD1-N 3.22Å; D290-S293 PolarHBondContact OD1-OG 3.14Å; S293-R295 PolarHBondContact O-N 3.03Å; S293-R295 VanDerWaalsContact O-N 3.14Å; S293-R295 PolarHBondContact OG-N 3.2Å
294N98.3Very high97.9Very high28 Ų2844 Ų4415%0.1523%0.232CC..  trans5524.4-172.7-59.999.2000114.1S254 Y277 D290 V292S254-N294 VanDerWaalsContact CB-O 3.29Å; S254-N294 WeakPolarHBondContact CB-O 3.46Å; Y277-N294 WeakPolarHBondContact OH-CA 3.49Å; Y277-N294 PolarHBondContact OH-ND2 3.13Å; D290-N294 WeakPolarHBondContact O-CA 3.03Å; D290-N294 PolarHBondContact O-N 3.41Å; V292-N294 VanDerWaalsContact C-N 3.35Å
295R98.4Very high97.7Very high92 Ų9250.2 Ų50.235%0.34727%0.265SS..  trans-86.9146174.6-62.7-60.5-53.2-79.8-10.6110.9S254 N256 D259 W289 D290 S293 I297S254-R295 WeakPolarHBondContact OG-CD 3.44Å; N256-R295 PolarHBondContact ND2-NH2 3.01Å; N256-R295 VanDerWaalsContact ND2-NH2 3.2Å; D259-R295 IonicContact OD1-CZ 3.37Å; D259-R295 IonicContact OD1-NE 3.53Å; D259-R295 IonicContact OD1-NH2 3.8Å; D259-R295 PolarHBondContact OD1-NH2 3.26Å; D259-R295 VanDerWaalsContact OD1-NH2 3.11Å; D259-R295 WeakPolarHBondContact OD2-CA 3.29Å; D259-R295 WeakPolarHBondContact OD2-CD 3.2Å; D259-R295 IonicContact OD2-CZ 3.09Å; D259-R295 IonicContact OD2-NE 2.87Å; D259-R295 PolarHBondContact OD2-NE 3.1Å; D259-R295 IonicContact OD2-NH2 2.74Å; W289-R295 WeakPolarHBondContact CA-O 3.32Å; D290-R295 PolarHBondContact N-O 3.11Å; S293-R295 PolarHBondContact O-N 3.03Å; S293-R295 VanDerWaalsContact O-N 3.14Å; S293-R295 PolarHBondContact OG-N 3.2Å; R295-I297 PolarHBondContact O-N 3.24Å
296C98.5Very high97.5Very high23 Ų2351.5 Ų51.516%0.15528%0.282CS..EExtended strand (participates in β ladder)trans-70120.7170.2177.80000109.3D259 W289 T299D259-C296 HydrophobicContact CB-CB 3.61Å; D259-C296 PolarHBondContact OD2-N 3.01Å; W289-C296 HydrophobicContact CD2-CB 4.23Å; W289-C296 HydrophobicContact CE3-CB 3.89Å; W289-C296 HydrophobicContact CH2-CB 4.29Å; W289-C296 HydrophobicContact CZ3-CB 3.93Å; C296-T299 PolarHBondContact SG-OG1 3.09Å
297I97.6Very high97.3Very high87 Ų8752.4 Ų52.445%0.44629%0.289SS..EExtended strand (participates in β ladder)trans-81.5-51.3176.4-54.9172.7000109.6M276 L288 D290 R295M276-I297 HydrophobicContact CG-CD1 4.37Å; L288-I297 HydrophobicContact CG-CB 4.46Å; L288-I297 HydrophobicContact CG-CD1 4.31Å; L288-I297 PolarHBondContact O-N 3.31Å; D290-I297 HydrophobicContact CB-CD1 3.85Å; D290-I297 HydrophobicContact CB-CG1 3.88Å; R295-I297 PolarHBondContact O-N 3.24Å
298T97.8Very high97.3Very high43 Ų4353.9 Ų53.926%0.26430%0.296SS..EExtended strand (participates in β ladder)trans-141.3136.5-172.5-530000110.3K287 L288 F300K287-T298 WeakPolarHBondContact CA-O 3.3Å; L288-T298 PolarHBondContact N-O 2.84Å; L288-T298 PolarHBondContact O-N 3.2Å; T298-F300 HydrophobicContact CG2-CD2 4.41Å; T298-F300 HydrophobicContact CG2-CE1 4.42Å; T298-F300 HydrophobicContact CG2-CE2 4.1Å; T298-F300 HydrophobicContact CG2-CZ 4.1Å
299T98.3Very high97.2Very high52 Ų5253.8 Ų53.832%0.31930%0.296SS..EExtended strand (participates in β ladder)trans-110.5120.5168.1-610000109C285 K287 C296 E301C285-T299 HydrophobicContact CB-CG2 4.11Å; K287-T299 HydrophobicContact CG-CG2 4.09Å; K287-T299 PolarHBondContact NZ-OG1 3.15Å; C296-T299 PolarHBondContact SG-OG1 3.09Å; T299-E301 HydrophobicContact CG2-CG 3.98Å; T299-E301 PolarHBondContact O-N 3.47Å
300F98.1Very high97.2Very high10 Ų1053.9 Ų53.94%0.04430%0.296CS..EExtended strand (participates in β ladder)trans-90.891.6171.5-52.5-98.9000108C285 I286 L288 T298 A303 I321 W333 G338C285-F300 WeakPolarHBondContact CA-O 3Å; I286-F300 HydrophobicContact CB-CB 4.06Å; I286-F300 HydrophobicContact CB-CD2 3.82Å; I286-F300 HydrophobicContact CB-CG 4.28Å; I286-F300 HydrophobicContact CG2-CD2 3.79Å; I286-F300 HydrophobicContact CG2-CE2 4.23Å; I286-F300 PolarHBondContact N-O 3.47Å; I286-F300 WeakPolarHBondContact O-CD2 3.01Å; I286-F300 PolarHBondContact O-N 3.1Å; L288-F300 HydrophobicContact CB-CE2 4.17Å; T298-F300 HydrophobicContact CG2-CD2 4.41Å; T298-F300 HydrophobicContact CG2-CE1 4.42Å; T298-F300 HydrophobicContact CG2-CE2 4.1Å; T298-F300 HydrophobicContact CG2-CZ 4.1Å; F300-A303 HydrophobicContact CB-CB 4.34Å; F300-I321 HydrophobicContact CE2-CD1 4.06Å; F300-I321 HydrophobicContact CZ-CD1 4.18Å; F300-W333 HydrophobicContact CB-CZ3 4.39Å; F300-W333 HydrophobicContact CD1-CD2 4.25Å; F300-W333 AromaticContact CD1-CE3 3.57Å; F300-W333 HydrophobicContact CD1-CE3 3.57Å; F300-W333 AromaticContact CD1-CZ3 3.94Å; F300-W333 HydrophobicContact CD1-CZ3 3.94Å; F300-W333 HydrophobicContact CE1-CB 4.41Å; F300-W333 HydrophobicContact CE1-CE3 4.01Å; F300-W333 HydrophobicContact CG-CE3 4.38Å; F300-G338 WeakPolarHBondContact CD1-O 3.49Å; F300-G338 WeakPolarHBondContact CE1-O 3.2Å
301E97.6Very high97.2Very high153 Ų15351.5 Ų51.572%0.71528%0.284SS*.THydrogen-bonded Turntrans-68.7143-179.7-66.8-177.6-14300111.8T299 A303T299-E301 HydrophobicContact CG2-CG 3.98Å; T299-E301 PolarHBondContact O-N 3.47Å; E301-A303 PolarHBondContact O-N 2.69Å; E301-A303 VanDerWaalsContact O-N 3.12Å
302K96.8Very high97.3Very high151 Ų15151 Ų5166%0.65728%0.279SS*.THydrogen-bonded Turntrans47.841.7-178.7-59.1-178.8-179.2177.40111.8G284 H304 D305G284-K302 CarbonylContact O-C 3.58Å; K302-H304 PolarHBondContact O-N 2.81Å; K302-D305 PolarHBondContact O-N 2.79Å
303A97.7Very high97.4Very high1 Ų146.7 Ų46.71%0.00825%0.251CS..THydrogen-bonded Turntrans-52.1-35.4-175.200000111.9G284 I286 F300 E301 V309 K331 W333G284-A303 PolarHBondContact O-N 2.89Å; I286-A303 HydrophobicContact CB-CB 4.4Å; I286-A303 HydrophobicContact CD1-CB 3.65Å; I286-A303 HydrophobicContact CG1-CB 3.75Å; F300-A303 HydrophobicContact CB-CB 4.34Å; E301-A303 PolarHBondContact O-N 2.69Å; E301-A303 VanDerWaalsContact O-N 3.12Å; A303-V309 HydrophobicContact CB-CG2 4.23Å; A303-K331 VanDerWaalsContact O-CD 3.28Å; A303-K331 WeakPolarHBondContact O-CD 3.2Å; A303-K331 WeakPolarHBondContact O-CE 3.31Å; A303-K331 PolarHBondContact O-NZ 2.85Å; A303-W333 HydrophobicContact CB-CH2 3.96Å; A303-W333 HydrophobicContact CB-CZ2 3.73Å; A303-W333 WeakPolarHBondContact O-CH2 3.44Å; A303-W333 VanDerWaalsContact O-CZ2 3.27Å; A303-W333 WeakPolarHBondContact O-CZ2 3.29Å
304H97Very high97.5Very high0 Ų044.7 Ų44.70%024%0.235CC..THydrogen-bonded Turntrans-118.847.3176.6-76.3-90.2000111.9K302 G306 A307 S323 S324 G325 D327 V329K302-H304 PolarHBondContact O-N 2.81Å; H304-G306 PolarHBondContact O-N 2.69Å; H304-G306 VanDerWaalsContact O-N 3.12Å; H304-A307 HydrophobicContact CB-CB 4.42Å; H304-A307 VanDerWaalsContact O-CB 3.22Å; H304-A307 WeakPolarHBondContact O-CB 3.37Å; H304-A307 PolarHBondContact O-N 3.11Å; H304-S323 PolarHBondContact NE2-OG 2.99Å; H304-S324 VanDerWaalsContact CE1-C 3.47Å; H304-G325 PolarHBondContact CE1-N 2.87Å; H304-G325 VanDerWaalsContact CE1-N 3.31Å; H304-G325 PolarHBondContact ND1-N 2.91Å; H304-D327 WeakPolarHBondContact CA-OD2 3.5Å; H304-D327 HydrophobicContact CB-CB 4.5Å; H304-D327 WeakPolarHBondContact CB-OD2 3.16Å; H304-D327 IonicContact CE1-OD1 3.32Å; H304-D327 IonicContact CG-OD1 3.63Å; H304-D327 IonicContact CG-OD2 3.88Å; H304-D327 VanDerWaalsContact ND1-CG 3.3Å; H304-D327 IonicContact ND1-OD1 3.93Å; H304-D327 PolarHBondContact ND1-OD1 3.03Å; H304-D327 IonicContact ND1-OD2 2.84Å; H304-D327 PolarHBondContact ND1-OD2 2.89Å; H304-V329 PolarHBondContact CE1-O 3.02Å; H304-V329 PolarHBondContact ND1-O 2.91Å
305D94.6Very high97.4Very high130 Ų13043.5 Ų43.570%0.69523%0.229SC*.THydrogen-bonded Turntrans54.533.7179.2-59.5-25.2000113.3K302 A307 K331K302-D305 PolarHBondContact O-N 2.79Å; D305-A307 VanDerWaalsContact C-N 3.33Å; D305-K331 IonicContact OD1-NZ 2.84Å
306G93.1Very high97.1Very high46 Ų4642.9 Ų42.947%0.47423%0.229SC..THydrogen-bonded Turntrans83.6-1.7-177.800000115.1H304H304-G306 PolarHBondContact O-N 2.69Å; H304-G306 VanDerWaalsContact O-N 3.12Å
307A95.9Very high96.7Very high18 Ų1843.9 Ų43.915%0.14923%0.232CC..SBendtrans-73.7153.7169.600000111.1G284 H304 D305 V309 K326 D327G284-A307 VanDerWaalsContact CA-O 3.29Å; G284-A307 WeakPolarHBondContact CA-O 3.43Å; H304-A307 HydrophobicContact CB-CB 4.42Å; H304-A307 VanDerWaalsContact O-CB 3.22Å; H304-A307 WeakPolarHBondContact O-CB 3.37Å; H304-A307 PolarHBondContact O-N 3.11Å; D305-A307 VanDerWaalsContact C-N 3.33Å; A307-V309 PolarHBondContact O-N 3.02Å; A307-K326 HydrophobicContact CB-CB 4.19Å; A307-D327 HydrophobicContact CB-CB 4.1Å
308E97.4Very high96.5Very high46 Ų4640.6 Ų40.622%0.21522%0.217CC..PPolyproline II helixtrans-54.5133.5177-58173.8-152.100110.9K282 G325 K326K282-E308 HydrophobicContact CB-CG 4.07Å; K282-E308 HydrophobicContact CD-CG 4.5Å; K282-E308 HydrophobicContact CG-CB 4.42Å; K282-E308 HydrophobicContact CG-CG 3.95Å; E308-G325 CarbonylContact O-C 3.55Å; E308-G325 WeakPolarHBondContact O-CA 3.38Å; E308-K326 HydrophobicContact CB-CD 4.06Å; E308-K326 HydrophobicContact CB-CG 4.19Å; E308-K326 HydrophobicContact CG-CD 4.14Å; E308-K326 PolarHBondContact O-N 3.1Å; E308-K326 IonicContact OE1-NZ 3.49Å; E308-K326 PolarHBondContact OE1-NZ 2.71Å; E308-K326 WeakPolarHBondContact OE2-CE 3.43Å; E308-K326 IonicContact OE2-NZ 2.92Å; E308-K326 PolarHBondContact OE2-NZ 3.15Å
309V98.4Very high96.2Very high0 Ų041.3 Ų41.30%022%0.217CC..EExtended strand (participates in β ladder)trans-82.6121.9171.7-174.50000108.4C266 S281 I286 A303 A307C266-V309 WeakPolarHBondContact CB-O 3.42Å; C266-V309 PolarHBondContact SG-O 3.33Å; S281-V309 PolarHBondContact O-N 3.1Å; I286-V309 HydrophobicContact CD1-CG1 4.49Å; I286-V309 HydrophobicContact CG1-CG1 3.85Å; I286-V309 HydrophobicContact CG1-CG2 4.18Å; A303-V309 HydrophobicContact CB-CG2 4.23Å; A307-V309 PolarHBondContact O-N 3.02Å
310C97.8Very high96.1Very high2 Ų238.9 Ų38.91%0.01420%0.202CC..EExtended strand (participates in β ladder)trans-91.1-42.4-172.1-72.40000112.8S324 R356 T357C310-S324 PolarHBondContact N-O 3.36Å; C310-R356 HydrophobicContact CB-CG 3.72Å; C310-T357 WeakPolarHBondContact CB-O 3.36Å
311S98.1Very high96.1Very high3 Ų338.4 Ų38.42%0.02120%0.199CC..EExtended strand (participates in β ladder)trans-145.2151.6175.6660000111.5S267 S323 S324 Q358 A359S267-S311 WeakPolarHBondContact OG-CA 3.45Å; S311-S323 CarbonylContact O-C 3.57Å; S311-S323 WeakPolarHBondContact O-CA 3.36Å; S311-S323 WeakPolarHBondContact O-CB 3.44Å; S311-S324 PolarHBondContact N-O 3.08Å; S311-S324 PolarHBondContact O-N 2.87Å; S311-S324 PolarHBondContact OG-OG 3.33Å; S311-Q358 WeakPolarHBondContact OG-CA 3.4Å; S311-A359 PolarHBondContact OG-N 3.24Å; S311-A359 VanDerWaalsContact OG-N 3.07Å
312A98.7Very high96.2Very high0 Ų031.1 Ų31.10%017%0.165CC..EExtended strand (participates in β ladder)trans-145.1126.9167.600000109S267 N269 V278 I286 I321 L322S267-A312 PolarHBondContact OG-N 3Å; S267-A312 VanDerWaalsContact OG-N 3.09Å; N269-A312 PolarHBondContact ND2-O 3.48Å; V278-A312 HydrophobicContact CG1-CB 4.02Å; V278-A312 WeakPolarHBondContact CG1-O 3.26Å; V278-A312 HydrophobicContact CG2-CB 3.78Å; I286-A312 HydrophobicContact CG2-CB 4.42Å; A312-I321 HydrophobicContact CB-CG2 4.15Å; A312-L322 CarbonylContact C-O 3.57Å; A312-L322 WeakPolarHBondContact CA-O 3.37Å
313I98.6Very high96.3Very high34 Ų3423.9 Ų23.917%0.17413%0.134CC..EExtended strand (participates in β ladder)trans-135.9154.6179.261.8173.5000110.3I321 L322 F361I313-I321 CarbonylContact O-C 3.56Å; I313-I321 VanDerWaalsContact O-CA 3.27Å; I313-I321 WeakPolarHBondContact O-CA 3.33Å; I313-L322 HydrophobicContact CD1-CD2 4.23Å; I313-L322 HydrophobicContact CG1-CB 3.97Å; I313-L322 HydrophobicContact CG1-CD2 4.45Å; I313-L322 PolarHBondContact N-O 3.08Å; I313-L322 PolarHBondContact O-N 3.2Å; I313-F361 HydrophobicContact CD1-CD2 4.13Å
314F98.3Very high96.3Very high20 Ų2023.9 Ų23.99%0.08813%0.134CC..EExtended strand (participates in β ladder)trans-83.4152.4174.1-70.9-91.6000111.7N271 M276 V278 L288 Y320 I321 I335N271-F314 HydrophobicContact CB-CB 4.16Å; N271-F314 HydrophobicContact CB-CD1 3.93Å; N271-F314 HydrophobicContact CB-CD2 3.58Å; N271-F314 HydrophobicContact CB-CE1 4.16Å; N271-F314 HydrophobicContact CB-CE2 3.85Å; N271-F314 HydrophobicContact CB-CG 3.62Å; N271-F314 HydrophobicContact CB-CZ 4.13Å; M276-F314 HydrophobicContact CB-CE1 4.22Å; M276-F314 HydrophobicContact CB-CZ 3.86Å; V278-F314 HydrophobicContact CB-CD2 4.42Å; V278-F314 HydrophobicContact CB-CE2 3.64Å; V278-F314 HydrophobicContact CB-CZ 3.88Å; V278-F314 HydrophobicContact CG1-CD2 3.86Å; V278-F314 HydrophobicContact CG1-CE2 3.52Å; V278-F314 HydrophobicContact CG1-CZ 4.23Å; L288-F314 HydrophobicContact CD1-CE1 3.81Å; L288-F314 HydrophobicContact CD1-CZ 3.56Å; F314-Y320 CarbonylContact C-O 3.59Å; F314-Y320 WeakPolarHBondContact CA-O 3.49Å; F314-I321 HydrophobicContact CD1-CG1 4.27Å; F314-I321 HydrophobicContact CE1-CG1 4.25Å; F314-I335 HydrophobicContact CD1-CD1 3.79Å; F314-I335 HydrophobicContact CE1-CD1 3.5Å
315S96.6Very high96.2Very high3 Ų323.9 Ų23.92%0.02113%0.134CC..  trans-67.4159.5154.659.20000110.9N317 S318 K319 Y320 E365S315-N317 VanDerWaalsContact C-N 3.3Å; S315-N317 PolarHBondContact O-N 3.36Å; S315-N317 PolarHBondContact OG-OD1 2.76Å; S315-S318 WeakPolarHBondContact O-CA 3.36Å; S315-S318 PolarHBondContact O-N 2.99Å; S315-K319 PolarHBondContact OG-N 2.92Å; S315-Y320 PolarHBondContact N-O 3.29Å; S315-Y320 PolarHBondContact OG-N 3.38Å; S315-Y320 PolarHBondContact OG-O 2.86Å; S315-E365 WeakPolarHBondContact CA-OE1 3.45Å
316K91.8Very high96.2Very high79 Ų7920 Ų2034%0.34311%0.111SC..THydrogen-bonded Turntrans-58.2-40.2-178.5-80174.1177.9-166.80112.6S318 H363 E365 P407K316-S318 PolarHBondContact O-N 2.81Å; K316-H363 WeakPolarHBondContact CE-O 3.43Å; K316-H363 PolarHBondContact NZ-O 3Å; K316-E365 HydrophobicContact CD-CG 4.46Å; K316-E365 WeakPolarHBondContact CG-OE1 3.26Å; K316-E365 VanDerWaalsContact N-CD 3.3Å; K316-E365 PolarHBondContact N-OE1 3.37Å; K316-E365 PolarHBondContact N-OE2 3.4Å; K316-E365 VanDerWaalsContact N-OE2 3.13Å; K316-P407 PolarHBondContact NZ-O 2.75Å; K316-P407 VanDerWaalsContact NZ-O 3.12Å
317N89.9Confident96.2Very high43 Ų4319 Ų1923%0.2310%0.095CC..THydrogen-bonded Turntrans-75.8-2.2175.7659.8000114I81 S315 K319I81-N317 PolarHBondContact O-ND2 3.43Å; S315-N317 VanDerWaalsContact C-N 3.3Å; S315-N317 PolarHBondContact O-N 3.36Å; S315-N317 PolarHBondContact OG-OD1 2.76Å; N317-K319 HydrophobicContact CB-CG 4.34Å; N317-K319 PolarHBondContact O-N 3.2Å; N317-K319 VanDerWaalsContact O-N 3.13Å; N317-K319 WeakPolarHBondContact OD1-CB 3.43Å; N317-K319 PolarHBondContact OD1-N 2.59Å
318S93.3Very high96Very high19 Ų1918.5 Ų18.513%0.1339%0.09CC..SBendtrans57.121.2-177.6-51.30000114.7N271 S315 K316 I335N271-S318 WeakPolarHBondContact ND2-CB 3.49Å; N271-S318 PolarHBondContact ND2-OG 3.27Å; S315-S318 WeakPolarHBondContact O-CA 3.36Å; S315-S318 PolarHBondContact O-N 2.99Å; K316-S318 PolarHBondContact O-N 2.81Å; S318-I335 WeakPolarHBondContact O-CD1 3.37Å
319K91.8Very high95.8Very high57 Ų5717.6 Ų17.625%0.2489%0.088CC..SBendtrans-83.9-26.4173.3-64.7-172.2-175.6-178.80112.2D82 E84 S315 N317 I335D82-K319 IonicContact OD1-NZ 3.2Å; D82-K319 PolarHBondContact OD1-NZ 3.41Å; D82-K319 IonicContact OD2-NZ 3.99Å; D82-K319 PolarHBondContact OD2-NZ 2.9Å; E84-K319 IonicContact OE1-NZ 3.45Å; E84-K319 IonicContact OE2-NZ 2.65Å; E84-K319 PolarHBondContact OE2-NZ 3.01Å; S315-K319 PolarHBondContact OG-N 2.92Å; N317-K319 HydrophobicContact CB-CG 4.34Å; N317-K319 PolarHBondContact O-N 3.2Å; N317-K319 VanDerWaalsContact O-N 3.13Å; N317-K319 WeakPolarHBondContact OD1-CB 3.43Å; N317-K319 PolarHBondContact OD1-N 2.59Å; K319-I335 WeakPolarHBondContact O-CB 3.21Å; K319-I335 WeakPolarHBondContact O-CG1 3.35Å; K319-I335 PolarHBondContact O-N 2.9Å
320Y96.4Very high95.8Very high1 Ų117.6 Ų17.60%0.0049%0.088CC..EExtended strand (participates in β ladder)trans-125.1154.2-173.2-48.4-70.4000113I81 L83 F314 S315 L332 W333 E334 L341I81-Y320 HydrophobicContact CG2-CD2 3.88Å; I81-Y320 HydrophobicContact CG2-CE2 4.38Å; I81-Y320 VanDerWaalsContact O-CE2 3.23Å; I81-Y320 WeakPolarHBondContact O-CE2 3.43Å; L83-Y320 WeakPolarHBondContact CB-OH 3.17Å; L83-Y320 HydrophobicContact CD1-CE1 4.4Å; L83-Y320 PolarHBondContact N-OH 3.36Å; F314-Y320 CarbonylContact C-O 3.59Å; F314-Y320 WeakPolarHBondContact CA-O 3.49Å; S315-Y320 PolarHBondContact N-O 3.29Å; S315-Y320 PolarHBondContact OG-N 3.38Å; S315-Y320 PolarHBondContact OG-O 2.86Å; Y320-L332 HydrophobicContact CG-CD1 4.42Å; Y320-L332 HydrophobicContact CG-CD2 4.46Å; Y320-L332 HydrophobicContact CG-CG 4.42Å; Y320-W333 CarbonylContact C-O 3.57Å; Y320-W333 WeakPolarHBondContact CA-O 3.39Å; Y320-W333 WeakPolarHBondContact CB-O 3.5Å; Y320-E334 HydrophobicContact CD1-CB 4.24Å; Y320-E334 HydrophobicContact CE1-CB 4.3Å; Y320-E334 HydrophobicContact CE1-CG 4.25Å; Y320-L341 HydrophobicContact CD1-CD1 3.88Å; Y320-L341 HydrophobicContact CE1-CD1 3.49Å; Y320-L341 VanDerWaalsContact CE1-CD1 3.49Å
321I98.6Very high95.8Very high0 Ų017.8 Ų17.80%09%0.088CC..EExtended strand (participates in β ladder)trans-115127.1167.4-63.6160.6000107.6V278 L288 F300 A312 I313 F314 L332 W333 I335V278-I321 HydrophobicContact CG2-CD1 3.91Å; V278-I321 HydrophobicContact CG2-CG1 4.34Å; V278-I321 HydrophobicContact CG2-CG2 4.07Å; L288-I321 HydrophobicContact CD1-CD1 4.35Å; F300-I321 HydrophobicContact CE2-CD1 4.06Å; F300-I321 HydrophobicContact CZ-CD1 4.18Å; A312-I321 HydrophobicContact CB-CG2 4.15Å; I313-I321 CarbonylContact O-C 3.56Å; I313-I321 VanDerWaalsContact O-CA 3.27Å; I313-I321 WeakPolarHBondContact O-CA 3.33Å; F314-I321 HydrophobicContact CD1-CG1 4.27Å; F314-I321 HydrophobicContact CE1-CG1 4.25Å; I321-L332 CarbonylContact O-C 3.56Å; I321-L332 WeakPolarHBondContact O-CA 3.43Å; I321-W333 HydrophobicContact CB-CB 4.23Å; I321-W333 PolarHBondContact N-O 2.96Å; I321-W333 VanDerWaalsContact O-CD1 3.32Å; I321-W333 PolarHBondContact O-N 2.93Å; I321-I335 HydrophobicContact CD1-CD1 4.12Å; I321-I335 HydrophobicContact CD1-CG1 3.85Å; I321-I335 HydrophobicContact CG1-CD1 3.92Å; I321-I335 HydrophobicContact CG1-CG1 3.91Å
322L98.8Very high95.8Very high0 Ų017.7 Ų17.70%09%0.087CC..EExtended strand (participates in β ladder)trans-95.8125.3165.9175.865.7000108.9A312 I313 A330 K331 L332 Y344 A359 F361 V368A312-L322 CarbonylContact C-O 3.57Å; A312-L322 WeakPolarHBondContact CA-O 3.37Å; I313-L322 HydrophobicContact CD1-CD2 4.23Å; I313-L322 HydrophobicContact CG1-CB 3.97Å; I313-L322 HydrophobicContact CG1-CD2 4.45Å; I313-L322 PolarHBondContact N-O 3.08Å; I313-L322 PolarHBondContact O-N 3.2Å; L322-A330 HydrophobicContact CD1-CB 4.38Å; L322-K331 WeakPolarHBondContact CA-O 3.29Å; L322-L332 HydrophobicContact CB-CD1 4.28Å; L322-Y344 HydrophobicContact CD1-CD2 4.27Å; L322-Y344 HydrophobicContact CD1-CE2 3.84Å; L322-A359 HydrophobicContact CD1-CB 4.39Å; L322-A359 HydrophobicContact CD2-CB 4.18Å; L322-A359 HydrophobicContact CG-CB 4.14Å; L322-F361 HydrophobicContact CB-CD2 4.29Å; L322-F361 HydrophobicContact CB-CE2 3.56Å; L322-F361 HydrophobicContact CB-CZ 3.73Å; L322-F361 HydrophobicContact CD2-CD1 4.08Å; L322-F361 HydrophobicContact CD2-CD2 3.95Å; L322-F361 HydrophobicContact CD2-CE1 4.06Å; L322-F361 HydrophobicContact CD2-CE2 3.93Å; L322-F361 HydrophobicContact CD2-CG 4.03Å; L322-F361 HydrophobicContact CD2-CZ 4Å; L322-F361 HydrophobicContact CG-CE2 4.36Å; L322-F361 HydrophobicContact CG-CZ 4.34Å; L322-V368 HydrophobicContact CD1-CG1 3.92Å; L322-V368 HydrophobicContact CD1-CG2 3.98Å; L322-V368 HydrophobicContact CD2-CG1 4.08Å; L322-V368 HydrophobicContact CD2-CG2 4.05Å
323S98.6Very high95.7Very high0 Ų018.5 Ų18.50%09%0.091CC..EExtended strand (participates in β ladder)trans-126.6158.5176.871.90000113.1I286 H304 S311 A330 K331 W333I286-S323 VanDerWaalsContact CD1-CB 3.46Å; I286-S323 WeakPolarHBondContact CD1-OG 3.5Å; H304-S323 PolarHBondContact NE2-OG 2.99Å; S311-S323 CarbonylContact O-C 3.57Å; S311-S323 WeakPolarHBondContact O-CA 3.36Å; S311-S323 WeakPolarHBondContact O-CB 3.44Å; S323-A330 CarbonylContact O-C 3.42Å; S323-A330 WeakPolarHBondContact O-CA 3.46Å; S323-A330 WeakPolarHBondContact O-CB 3.48Å; S323-K331 PolarHBondContact N-O 3.16Å; S323-K331 PolarHBondContact O-N 2.86Å; S323-W333 PolarHBondContact OG-NE1 3.25Å
324S97.6Very high95.5Very high1 Ų117.7 Ų17.71%0.0079%0.086CC..EExtended strand (participates in β ladder)trans-132.1153167.369.20000110.5H304 C310 S311 T357 A359H304-S324 VanDerWaalsContact CE1-C 3.47Å; C310-S324 PolarHBondContact N-O 3.36Å; S311-S324 PolarHBondContact N-O 3.08Å; S311-S324 PolarHBondContact O-N 2.87Å; S311-S324 PolarHBondContact OG-OG 3.33Å; S324-T357 PolarHBondContact OG-O 3.28Å; S324-A359 PolarHBondContact OG-N 3.08Å
325G95.7Very high95.1Very high0 Ų018 Ų180%09%0.089CC..EExtended strand (participates in β ladder)trans-136.1174.6176.600000112.9H304 E308 D327 S328 V329H304-G325 PolarHBondContact CE1-N 2.87Å; H304-G325 VanDerWaalsContact CE1-N 3.31Å; H304-G325 PolarHBondContact ND1-N 2.91Å; E308-G325 CarbonylContact O-C 3.55Å; E308-G325 WeakPolarHBondContact O-CA 3.38Å; G325-D327 WeakPolarHBondContact CA-OD1 3.37Å; G325-D327 PolarHBondContact O-N 3.41Å; G325-S328 PolarHBondContact O-N 2.82Å; G325-V329 PolarHBondContact N-O 3.12Å
326K94.6Very high94.6Very high47 Ų4722.5 Ų22.520%0.20412%0.12CC..THydrogen-bonded Turntrans-70.1-3172.8-74.6-169.5175.7174.30114A307 E308 S328 Q353 V354A307-K326 HydrophobicContact CB-CB 4.19Å; E308-K326 HydrophobicContact CB-CD 4.06Å; E308-K326 HydrophobicContact CB-CG 4.19Å; E308-K326 HydrophobicContact CG-CD 4.14Å; E308-K326 PolarHBondContact O-N 3.1Å; E308-K326 IonicContact OE1-NZ 3.49Å; E308-K326 PolarHBondContact OE1-NZ 2.71Å; E308-K326 WeakPolarHBondContact OE2-CE 3.43Å; E308-K326 IonicContact OE2-NZ 2.92Å; E308-K326 PolarHBondContact OE2-NZ 3.15Å; K326-S328 PolarHBondContact O-N 2.96Å; K326-Q353 PolarHBondContact O-N 2.95Å; K326-V354 WeakPolarHBondContact CE-O 3.45Å; K326-V354 PolarHBondContact NZ-O 3.03Å
327D92.9Very high94.3Very high26 Ų2621.7 Ų21.714%0.13912%0.122CC..THydrogen-bonded Turntrans-73.8-0.4167.565.8-13.9000113H304 A307 G325 V329 K331H304-D327 WeakPolarHBondContact CA-OD2 3.5Å; H304-D327 HydrophobicContact CB-CB 4.5Å; H304-D327 WeakPolarHBondContact CB-OD2 3.16Å; H304-D327 IonicContact CE1-OD1 3.32Å; H304-D327 IonicContact CG-OD1 3.63Å; H304-D327 IonicContact CG-OD2 3.88Å; H304-D327 VanDerWaalsContact ND1-CG 3.3Å; H304-D327 IonicContact ND1-OD1 3.93Å; H304-D327 PolarHBondContact ND1-OD1 3.03Å; H304-D327 IonicContact ND1-OD2 2.84Å; H304-D327 PolarHBondContact ND1-OD2 2.89Å; A307-D327 HydrophobicContact CB-CB 4.1Å; G325-D327 WeakPolarHBondContact CA-OD1 3.37Å; G325-D327 PolarHBondContact O-N 3.41Å; D327-V329 PolarHBondContact O-N 3.22Å; D327-V329 PolarHBondContact OD1-N 3.07Å; D327-K331 IonicContact OD2-NZ 3.94Å
328S92.1Very high94Very high7 Ų720.9 Ų20.95%0.04912%0.123CC..SBendtrans64.818.8-178.7-54.80000114.1G325 K326 Q353G325-S328 PolarHBondContact O-N 2.82Å; K326-S328 PolarHBondContact O-N 2.96Å; S328-Q353 VanDerWaalsContact OG-CB 3.29Å; S328-Q353 WeakPolarHBondContact OG-CB 3.3Å; S328-Q353 PolarHBondContact OG-N 3.12Å
329V94Very high93.6Very high28 Ų2828.8 Ų28.817%0.1715%0.15CC..  trans-113.2136.2179.5-179.90000108.5H304 G325 D327 K331 K343 T345H304-V329 PolarHBondContact CE1-O 3.02Å; H304-V329 PolarHBondContact ND1-O 2.91Å; G325-V329 PolarHBondContact N-O 3.12Å; D327-V329 PolarHBondContact O-N 3.22Å; D327-V329 PolarHBondContact OD1-N 3.07Å; V329-K331 HydrophobicContact CG1-CG 3.92Å; V329-K343 HydrophobicContact CG1-CB 4.44Å; V329-T345 HydrophobicContact CG1-CG2 4.19Å; V329-T345 HydrophobicContact CG2-CG2 4.31Å
330A97.5Very high93.6Very high0 Ų028.1 Ų28.10%015%0.151CC..EExtended strand (participates in β ladder)trans-96.1143.3162.800000109.5L322 S323 Y344 A359 V368 L370L322-A330 HydrophobicContact CD1-CB 4.38Å; S323-A330 CarbonylContact O-C 3.42Å; S323-A330 WeakPolarHBondContact O-CA 3.46Å; S323-A330 WeakPolarHBondContact O-CB 3.48Å; A330-Y344 HydrophobicContact CB-CD2 3.82Å; A330-Y344 HydrophobicContact CB-CG 4.43Å; A330-Y344 PolarHBondContact N-O 2.96Å; A330-Y344 VanDerWaalsContact N-O 3.16Å; A330-Y344 WeakPolarHBondContact O-CD2 3.44Å; A330-Y344 PolarHBondContact O-N 2.89Å; A330-A359 HydrophobicContact CB-CB 3.8Å; A330-V368 HydrophobicContact CB-CG1 4.2Å; A330-L370 HydrophobicContact CB-CD2 4.48Å
331K98.1Very high93.3Very high6 Ų631.5 Ų31.53%0.02617%0.169CC..EExtended strand (participates in β ladder)trans-130.8134.7-175.7-65.1-176-175.3-178.70109.9A303 D305 L322 S323 D327 V329 W333 T340 V342 K343A303-K331 VanDerWaalsContact O-CD 3.28Å; A303-K331 WeakPolarHBondContact O-CD 3.2Å; A303-K331 WeakPolarHBondContact O-CE 3.31Å; A303-K331 PolarHBondContact O-NZ 2.85Å; D305-K331 IonicContact OD1-NZ 2.84Å; L322-K331 WeakPolarHBondContact CA-O 3.29Å; S323-K331 PolarHBondContact N-O 3.16Å; S323-K331 PolarHBondContact O-N 2.86Å; D327-K331 IonicContact OD2-NZ 3.94Å; V329-K331 HydrophobicContact CG1-CG 3.92Å; K331-W333 HydrophobicContact CB-CZ2 4.08Å; K331-W333 HydrophobicContact CD-CH2 4.33Å; K331-W333 HydrophobicContact CD-CZ2 3.66Å; K331-W333 HydrophobicContact CG-CZ2 4.5Å; K331-T340 HydrophobicContact CB-CG2 3.92Å; K331-T340 HydrophobicContact CD-CG2 4.31Å; K331-T340 HydrophobicContact CG-CG2 4.19Å; K331-V342 WeakPolarHBondContact CA-O 3.4Å; K331-K343 HydrophobicContact CG-CG 4.42Å
332L98.1Very high93Very high0 Ų032.3 Ų32.30%017%0.174CC..EExtended strand (participates in β ladder)trans-100.5121.1170-167.868.8000108.9I81 L83 Y320 I321 L322 T340 L341 V342 Y344 F361I81-L332 HydrophobicContact CD1-CD2 4.06Å; L83-L332 HydrophobicContact CD1-CD2 3.71Å; Y320-L332 HydrophobicContact CG-CD1 4.42Å; Y320-L332 HydrophobicContact CG-CD2 4.46Å; Y320-L332 HydrophobicContact CG-CG 4.42Å; I321-L332 CarbonylContact O-C 3.56Å; I321-L332 WeakPolarHBondContact O-CA 3.43Å; L322-L332 HydrophobicContact CB-CD1 4.28Å; L332-T340 CarbonylContact O-C 3.46Å; L332-T340 WeakPolarHBondContact O-CA 3.35Å; L332-L341 PolarHBondContact O-N 2.75Å; L332-V342 HydrophobicContact CB-CB 3.9Å; L332-V342 HydrophobicContact CB-CG2 4.32Å; L332-V342 HydrophobicContact CD2-CG2 4.1Å; L332-V342 PolarHBondContact N-O 2.96Å; L332-V342 PolarHBondContact O-N 3.22Å; L332-Y344 HydrophobicContact CB-CE2 4.02Å; L332-F361 HydrophobicContact CD1-CE1 4.45Å; L332-F361 HydrophobicContact CD1-CZ 3.66Å
333W97.3Very high92.8Very high18 Ų1837.9 Ų37.97%0.06820%0.198CC..EExtended strand (participates in β ladder)trans-108.4137.5-178.4-52.380.6000109.9I286 F300 A303 Y320 I321 S323 K331 R339 T340I286-W333 HydrophobicContact CD1-CZ2 4.09Å; F300-W333 HydrophobicContact CB-CZ3 4.39Å; F300-W333 HydrophobicContact CD1-CD2 4.25Å; F300-W333 AromaticContact CD1-CE3 3.57Å; F300-W333 HydrophobicContact CD1-CE3 3.57Å; F300-W333 AromaticContact CD1-CZ3 3.94Å; F300-W333 HydrophobicContact CD1-CZ3 3.94Å; F300-W333 HydrophobicContact CE1-CB 4.41Å; F300-W333 HydrophobicContact CE1-CE3 4.01Å; F300-W333 HydrophobicContact CG-CE3 4.38Å; A303-W333 HydrophobicContact CB-CH2 3.96Å; A303-W333 HydrophobicContact CB-CZ2 3.73Å; A303-W333 WeakPolarHBondContact O-CH2 3.44Å; A303-W333 VanDerWaalsContact O-CZ2 3.27Å; A303-W333 WeakPolarHBondContact O-CZ2 3.29Å; Y320-W333 CarbonylContact C-O 3.57Å; Y320-W333 WeakPolarHBondContact CA-O 3.39Å; Y320-W333 WeakPolarHBondContact CB-O 3.5Å; I321-W333 HydrophobicContact CB-CB 4.23Å; I321-W333 PolarHBondContact N-O 2.96Å; I321-W333 VanDerWaalsContact O-CD1 3.32Å; I321-W333 PolarHBondContact O-N 2.93Å; S323-W333 PolarHBondContact OG-NE1 3.25Å; K331-W333 HydrophobicContact CB-CZ2 4.08Å; K331-W333 HydrophobicContact CD-CH2 4.33Å; K331-W333 HydrophobicContact CD-CZ2 3.66Å; K331-W333 HydrophobicContact CG-CZ2 4.5Å; W333-R339 WeakPolarHBondContact CA-O 3.32Å; W333-T340 VanDerWaalsContact CE3-OG1 3.28Å; W333-T340 WeakPolarHBondContact CH2-OG1 3.36Å; W333-T340 WeakPolarHBondContact CZ3-OG1 3.35Å
334E93.2Very high92.6Very high16 Ų1637.9 Ų37.98%0.07520%0.198CC..EExtended strand (participates in β ladder)trans-89.7126.7168.3-178.4175.3-130.500110Y320 S336 T337 G338 R339 L341Y320-E334 HydrophobicContact CD1-CB 4.24Å; Y320-E334 HydrophobicContact CE1-CB 4.3Å; Y320-E334 HydrophobicContact CE1-CG 4.25Å; E334-S336 VanDerWaalsContact CG-OG 3.24Å; E334-S336 WeakPolarHBondContact CG-OG 3.23Å; E334-T337 WeakPolarHBondContact CB-OG1 3.15Å; E334-T337 HydrophobicContact CG-CG2 4.41Å; E334-T337 WeakPolarHBondContact OE2-CB 3.31Å; E334-T337 WeakPolarHBondContact OE2-CG2 3.41Å; E334-T337 PolarHBondContact OE2-OG1 3.41Å; E334-G338 WeakPolarHBondContact O-CA 3.35Å; E334-G338 PolarHBondContact O-N 3.34Å; E334-R339 PolarHBondContact N-O 3.38Å; E334-L341 HydrophobicContact CB-CD1 3.65Å; E334-L341 HydrophobicContact CB-CG 3.85Å; E334-L341 HydrophobicContact CG-CD1 4.35Å
335I89.8Confident92.4Very high28 Ų2841.8 Ų41.814%0.14422%0.222CC..THydrogen-bonded Turntrans-70.8-40.4-174.9-67179.4000111.5L288 F314 S318 K319 I321 T337L288-I335 HydrophobicContact CD2-CG2 3.46Å; L288-I335 VanDerWaalsContact CD2-CG2 3.46Å; F314-I335 HydrophobicContact CD1-CD1 3.79Å; F314-I335 HydrophobicContact CE1-CD1 3.5Å; S318-I335 WeakPolarHBondContact O-CD1 3.37Å; K319-I335 WeakPolarHBondContact O-CB 3.21Å; K319-I335 WeakPolarHBondContact O-CG1 3.35Å; K319-I335 PolarHBondContact O-N 2.9Å; I321-I335 HydrophobicContact CD1-CD1 4.12Å; I321-I335 HydrophobicContact CD1-CG1 3.85Å; I321-I335 HydrophobicContact CG1-CD1 3.92Å; I321-I335 HydrophobicContact CG1-CG1 3.91Å; I335-T337 VanDerWaalsContact C-N 3.34Å; I335-T337 PolarHBondContact O-N 3.27Å
336S87.1Confident91.8Very high96 Ų9642.4 Ų42.467%0.67123%0.228SC*.THydrogen-bonded Turntrans-63.2-39-177.156.50000112.5E334E334-S336 VanDerWaalsContact CG-OG 3.24Å; E334-S336 WeakPolarHBondContact CG-OG 3.23Å
337T84.8Confident91Very high63 Ų6340.6 Ų40.639%0.38722%0.222SC..THydrogen-bonded Turntrans-96.8-17.8-178.363.70000113.4E334 I335 R339E334-T337 WeakPolarHBondContact CB-OG1 3.15Å; E334-T337 HydrophobicContact CG-CG2 4.41Å; E334-T337 WeakPolarHBondContact OE2-CB 3.31Å; E334-T337 WeakPolarHBondContact OE2-CG2 3.41Å; E334-T337 PolarHBondContact OE2-OG1 3.41Å; I335-T337 VanDerWaalsContact C-N 3.34Å; I335-T337 PolarHBondContact O-N 3.27Å; T337-R339 PolarHBondContact O-N 3.1Å; T337-R339 PolarHBondContact OG1-N 3.34Å
338G84.4Confident89.7Confident26 Ų2640 Ų4027%0.26822%0.222SC..THydrogen-bonded Turntrans71.615.8-176.300000113.7F300 E334F300-G338 WeakPolarHBondContact CD1-O 3.49Å; F300-G338 WeakPolarHBondContact CE1-O 3.2Å; E334-G338 WeakPolarHBondContact O-CA 3.35Å; E334-G338 PolarHBondContact O-N 3.34Å
339R84.6Confident88Confident184 Ų18445.1 Ų45.169%0.69425%0.248SC*.EExtended strand (participates in β ladder)trans-112.7153.2-172.4-67.5-179.6177.1177.8-0.1112.5W333 E334 T337 L341W333-R339 WeakPolarHBondContact CA-O 3.32Å; E334-R339 PolarHBondContact N-O 3.38Å; T337-R339 PolarHBondContact O-N 3.1Å; T337-R339 PolarHBondContact OG1-N 3.34Å; R339-L341 PolarHBondContact O-N 3.16Å
340T91.9Very high85.9Confident44 Ų4448.1 Ų48.127%0.2727%0.27SS..EExtended strand (participates in β ladder)trans-72.9120.9168.1-480000109.5K331 L332 W333 V342 K343K331-T340 HydrophobicContact CB-CG2 3.92Å; K331-T340 HydrophobicContact CD-CG2 4.31Å; K331-T340 HydrophobicContact CG-CG2 4.19Å; L332-T340 CarbonylContact O-C 3.46Å; L332-T340 WeakPolarHBondContact O-CA 3.35Å; W333-T340 VanDerWaalsContact CE3-OG1 3.28Å; W333-T340 WeakPolarHBondContact CH2-OG1 3.36Å; W333-T340 WeakPolarHBondContact CZ3-OG1 3.35Å; T340-V342 WeakPolarHBondContact CG2-O 3.25Å; T340-K343 HydrophobicContact CG2-CG 3.86Å
341L89.4Confident84.1Confident72 Ų7250.4 Ų50.438%0.37729%0.294SS..EExtended strand (participates in β ladder)trans-85.4-48.5172.6-73.8174.7000111.5L83 Y320 L332 E334 R339L83-L341 HydrophobicContact CD1-CD1 3.85Å; Y320-L341 HydrophobicContact CD1-CD1 3.88Å; Y320-L341 HydrophobicContact CE1-CD1 3.49Å; Y320-L341 VanDerWaalsContact CE1-CD1 3.49Å; L332-L341 PolarHBondContact O-N 2.75Å; E334-L341 HydrophobicContact CB-CD1 3.65Å; E334-L341 HydrophobicContact CB-CG 3.85Å; E334-L341 HydrophobicContact CG-CD1 4.35Å; R339-L341 PolarHBondContact O-N 3.16Å
342V92.4Very high82.7Confident16 Ų1659.8 Ų59.810%0.09733%0.329CS..EExtended strand (participates in β ladder)trans-127.7137.4-171-168.30000110.1L83 K331 L332 T340 Y344 A386L83-V342 HydrophobicContact CD1-CG2 4.25Å; K331-V342 WeakPolarHBondContact CA-O 3.4Å; L332-V342 HydrophobicContact CB-CB 3.9Å; L332-V342 HydrophobicContact CB-CG2 4.32Å; L332-V342 HydrophobicContact CD2-CG2 4.1Å; L332-V342 PolarHBondContact N-O 2.96Å; L332-V342 PolarHBondContact O-N 3.22Å; T340-V342 WeakPolarHBondContact CG2-O 3.25Å; V342-Y344 HydrophobicContact CB-CE1 4.33Å; V342-Y344 HydrophobicContact CB-CE2 4.4Å; V342-Y344 HydrophobicContact CG1-CD1 4.06Å; V342-Y344 HydrophobicContact CG1-CE1 3.46Å; V342-Y344 VanDerWaalsContact CG1-CE1 3.46Å; V342-Y344 HydrophobicContact CG1-CE2 4.26Å; V342-A386 HydrophobicContact CG1-CB 3.63Å
343K95Very high81.6Confident117 Ų11760.4 Ų60.451%0.50933%0.332SS..EExtended strand (participates in β ladder)trans-118.6115173.6-65.7-175.4-177.9-178.70109.6V329 K331 T340 T345V329-K343 HydrophobicContact CG1-CB 4.44Å; K331-K343 HydrophobicContact CG-CG 4.42Å; T340-K343 HydrophobicContact CG2-CG 3.86Å; K343-T345 HydrophobicContact CB-CG2 4.37Å
344Y95.3Very high80.9Confident0 Ų064.3 Ų64.30%036%0.358CS..EExtended strand (participates in β ladder)trans-91.8107.3175.5-45.2-78000108.9L322 A330 L332 V342 V368 W381 S383 A386L322-Y344 HydrophobicContact CD1-CD2 4.27Å; L322-Y344 HydrophobicContact CD1-CE2 3.84Å; A330-Y344 HydrophobicContact CB-CD2 3.82Å; A330-Y344 HydrophobicContact CB-CG 4.43Å; A330-Y344 PolarHBondContact N-O 2.96Å; A330-Y344 VanDerWaalsContact N-O 3.16Å; A330-Y344 WeakPolarHBondContact O-CD2 3.44Å; A330-Y344 PolarHBondContact O-N 2.89Å; L332-Y344 HydrophobicContact CB-CE2 4.02Å; V342-Y344 HydrophobicContact CB-CE1 4.33Å; V342-Y344 HydrophobicContact CB-CE2 4.4Å; V342-Y344 HydrophobicContact CG1-CD1 4.06Å; V342-Y344 HydrophobicContact CG1-CE1 3.46Å; V342-Y344 VanDerWaalsContact CG1-CE1 3.46Å; V342-Y344 HydrophobicContact CG1-CE2 4.26Å; Y344-V368 HydrophobicContact CD1-CB 4.38Å; Y344-V368 HydrophobicContact CD2-CB 4.3Å; Y344-V368 HydrophobicContact CD2-CG1 3.92Å; Y344-V368 HydrophobicContact CD2-CG2 4.24Å; Y344-V368 HydrophobicContact CE1-CB 4.32Å; Y344-V368 HydrophobicContact CE1-CG2 4.02Å; Y344-V368 HydrophobicContact CE2-CB 4.24Å; Y344-V368 HydrophobicContact CE2-CG1 4.18Å; Y344-V368 HydrophobicContact CE2-CG2 3.69Å; Y344-V368 HydrophobicContact CG-CB 4.37Å; Y344-V368 HydrophobicContact CG-CG1 4.2Å; Y344-W381 HydrophobicContact CD1-CB 3.65Å; Y344-W381 AromaticContact CD1-CG 3.99Å; Y344-W381 HydrophobicContact CD1-CG 3.99Å; Y344-W381 HydrophobicContact CE1-CB 4.36Å; Y344-W381 HydrophobicContact CG-CB 4.42Å; Y344-W381 HydrophobicContact CG-CD2 4.48Å; Y344-W381 HydrophobicContact CG-CG 4.4Å; Y344-S383 PolarHBondContact OH-O 2.85Å; Y344-A386 HydrophobicContact CD1-CB 3.87Å; Y344-A386 HydrophobicContact CE1-CB 4.18Å
345T91.9Very high80.7Confident84 Ų8467 Ų6752%0.51537%0.37SS..  trans-115.2165-174.264.10000111.3V329 K343 W381V329-T345 HydrophobicContact CG1-CG2 4.19Å; V329-T345 HydrophobicContact CG2-CG2 4.31Å; K343-T345 HydrophobicContact CB-CG2 4.37Å; T345-W381 WeakPolarHBondContact O-CZ2 3.22Å; T345-W381 PolarHBondContact O-NE1 3.25Å
346G83.1Confident80.8Confident13 Ų1367.9 Ų67.913%0.13437%0.372CS..  trans101.10.4176.700000115.2L349 R388G346-L349 WeakPolarHBondContact O-CD1 3.45Å; G346-L349 VanDerWaalsContact O-CG 3.25Å; G346-L349 WeakPolarHBondContact O-CG 3.25Å; G346-R388 PolarHBondContact O-NH1 3.44Å; G346-R388 PolarHBondContact O-NH2 2.53Å
347A78.3Confident81Confident8 Ų863.3 Ų63.37%0.06634%0.34CS..THydrogen-bonded Turntrans-75.3149.5153.300000109L349 L370 W381A347-L349 VanDerWaalsContact C-N 3.33Å; A347-L349 PolarHBondContact O-N 3.34Å; A347-L370 HydrophobicContact CB-CD2 3.87Å; A347-W381 HydrophobicContact CB-CH2 4.02Å; A347-W381 HydrophobicContact CB-CZ2 4.37Å
348G66.4Low81.5Confident13 Ų1362.6 Ų62.613%0.13433%0.332CS..THydrogen-bonded Turntrans66.625178.300000115.7S350 G351 D372G348-S350 PolarHBondContact O-N 3Å; G348-G351 CarbonylContact C-O 3.56Å; G348-G351 CarbonylContact O-C 3.55Å; G348-G351 PolarHBondContact O-N 3.23Å; G348-D372 PolarHBondContact N-OD1 2.81Å
349L55.9Low82.1Confident115 Ų11561.4 Ų61.460%0.60232%0.319SS*.THydrogen-bonded Turntrans-56.57.1-177.7-78.4164000116.7G346 A347 R388G346-L349 WeakPolarHBondContact O-CD1 3.45Å; G346-L349 VanDerWaalsContact O-CG 3.25Å; G346-L349 WeakPolarHBondContact O-CG 3.25Å; A347-L349 VanDerWaalsContact C-N 3.33Å; A347-L349 PolarHBondContact O-N 3.34Å; L349-R388 VanDerWaalsContact CD1-NH1 3.3Å
350S50.2Low82.7Confident91 Ų9153.1 Ų53.164%0.63629%0.289SS*.THydrogen-bonded Turntrans-139.514.4173.4-42.60000113.7G348G348-S350 PolarHBondContact O-N 3Å
351G59.6Low83Confident49 Ų4951.6 Ų51.651%0.50528%0.279SS..SBendtrans162.8156.9179.700000112.9G348G348-G351 CarbonylContact C-O 3.56Å; G348-G351 CarbonylContact O-C 3.55Å; G348-G351 PolarHBondContact O-N 3.23Å
352R68.7Low83.3Confident203 Ų20348.4 Ų48.477%0.76626%0.262SS*.  trans-66.4147.1176.4-68.9-175.2179.9-171.5-2.5110.9V354R352-V354 PolarHBondContact O-N 3.37Å
353Q74.7Confident83.3Confident13 Ų1348.8 Ų48.86%0.06126%0.263CS..  trans-62.6125.7173.5-162.8174.7-32.900109.8K326 S328 H355 E373K326-Q353 PolarHBondContact O-N 2.95Å; S328-Q353 VanDerWaalsContact OG-CB 3.29Å; S328-Q353 WeakPolarHBondContact OG-CB 3.3Å; S328-Q353 PolarHBondContact OG-N 3.12Å; Q353-H355 WeakPolarHBondContact CG-O 3.26Å; Q353-H355 PolarHBondContact NE2-O 3.48Å; Q353-E373 VanDerWaalsContact CD-OE1 3.29Å; Q353-E373 HydrophobicContact CG-CG 3.89Å; Q353-E373 WeakPolarHBondContact CG-OE1 3.47Å; Q353-E373 PolarHBondContact NE2-OE1 2.73Å
354V81.8Confident83.2Confident100 Ų10043.8 Ų43.861%0.60624%0.242SC*.  trans-87.9-39.2-176.7178.50000109.8K326 R352 E373K326-V354 WeakPolarHBondContact CE-O 3.45Å; K326-V354 PolarHBondContact NZ-O 3.03Å; R352-V354 PolarHBondContact O-N 3.37Å; V354-E373 PolarHBondContact N-OE2 2.81Å; V354-E373 VanDerWaalsContact N-OE2 3.09Å
355H88.8Confident83.1Confident72 Ų7244.2 Ų44.233%0.33324%0.244SC..SBendtrans-102.1159.7-173.8-61.288.3000110.7Q353 E373 I399 R401Q353-H355 WeakPolarHBondContact CG-O 3.26Å; Q353-H355 PolarHBondContact NE2-O 3.48Å; H355-E373 WeakPolarHBondContact CA-OE1 3.34Å; H355-E373 WeakPolarHBondContact CB-OE1 3.19Å; H355-E373 PolarHBondContact N-OE1 3.01Å; H355-E373 VanDerWaalsContact N-OE1 3.13Å; H355-E373 PolarHBondContact N-OE2 3.2Å; H355-E373 IonicContact ND1-OE2 3.9Å; H355-I399 HydrophobicContact CB-CD1 3.91Å; H355-I399 VanDerWaalsContact CG-CD1 3.45Å; H355-I399 WeakPolarHBondContact ND1-CD1 3.33Å; H355-R401 VanDerWaalsContact CB-NH1 3.3Å
356R91.6Very high83.1Confident47 Ų4740.5 Ų40.518%0.17722%0.221CC..  trans-74.9124.5175.5176.8177.565.8141.90.7111.1R221 C266 C310 R401R221-R356 PolarHBondContact O-NH1 2.65Å; C266-R356 PolarHBondContact O-NH1 2.84Å; C310-R356 HydrophobicContact CB-CG 3.72Å; R356-R401 PolarHBondContact O-NH1 2.98Å
357T92.1Very high83.7Confident0 Ų040.3 Ų40.30%022%0.216CC..  trans-134.5164.8166.6-150.90000111.3C310 S324 L370 V400C310-T357 WeakPolarHBondContact CB-O 3.36Å; S324-T357 PolarHBondContact OG-O 3.28Å; T357-L370 HydrophobicContact CG2-CD1 3.47Å; T357-L370 VanDerWaalsContact CG2-CD1 3.47Å; T357-L370 HydrophobicContact CG2-CG 4.33Å; T357-V400 PolarHBondContact OG1-O 3.41Å
358Q94.4Very high84.6Confident48 Ų4839.9 Ų39.922%0.22421%0.213CC..  trans-100.6138.3-175.1-55.3179.526.200110.6S311 V360 L370 P371 C402 I403S311-Q358 WeakPolarHBondContact OG-CA 3.4Å; Q358-V360 HydrophobicContact CB-CG1 4.25Å; Q358-L370 WeakPolarHBondContact O-CD1 3.46Å; Q358-P371 WeakPolarHBondContact O-CD 3.33Å; Q358-C402 PolarHBondContact NE2-SG 3.48Å; Q358-I403 HydrophobicContact CB-CG2 4.21Å; Q358-I403 VanDerWaalsContact O-CG2 3.32Å; Q358-I403 WeakPolarHBondContact O-CG2 3.26Å; Q358-I403 PolarHBondContact OE1-O 3.45Å
359A97.8Very high86.1Confident0 Ų039.4 Ų39.40%021%0.208CC..  trans-87.6133.1157.100000108.6S311 L322 S324 A330 L369 L370S311-A359 PolarHBondContact OG-N 3.24Å; S311-A359 VanDerWaalsContact OG-N 3.07Å; L322-A359 HydrophobicContact CD1-CB 4.39Å; L322-A359 HydrophobicContact CD2-CB 4.18Å; L322-A359 HydrophobicContact CG-CB 4.14Å; S324-A359 PolarHBondContact OG-N 3.08Å; A330-A359 HydrophobicContact CB-CB 3.8Å; A359-L369 WeakPolarHBondContact CA-O 3.49Å; A359-L370 HydrophobicContact CB-CD1 4.13Å
360V98.3Very high88.1Confident10 Ų1034 Ų346%0.06118%0.179CC..EExtended strand (participates in β ladder)trans-130.9151.6179.3-60.90000110.8Q358 L369 I403 H405Q358-V360 HydrophobicContact CB-CG1 4.25Å; V360-L369 HydrophobicContact CG2-CB 3.91Å; V360-L369 HydrophobicContact CG2-CD1 4.33Å; V360-L369 PolarHBondContact N-O 3.14Å; V360-L369 PolarHBondContact O-N 3.4Å; V360-I403 HydrophobicContact CG1-CG2 4.17Å; V360-I403 HydrophobicContact CG2-CD1 4.12Å; V360-I403 HydrophobicContact CG2-CG1 4.13Å; V360-I403 HydrophobicContact CG2-CG2 4.1Å; V360-H405 HydrophobicContact CG2-CB 4.15Å
361F97.8Very high90.3Very high13 Ų1329.8 Ų29.86%0.05715%0.15CC..EExtended strand (participates in β ladder)trans-78.2154.4163.8-73.3-62.5000110.7I81 I313 L322 L332 E365 Y367 V368 H405I81-F361 HydrophobicContact CG2-CE1 4.48Å; I81-F361 HydrophobicContact CG2-CZ 4.27Å; I313-F361 HydrophobicContact CD1-CD2 4.13Å; L322-F361 HydrophobicContact CB-CD2 4.29Å; L322-F361 HydrophobicContact CB-CE2 3.56Å; L322-F361 HydrophobicContact CB-CZ 3.73Å; L322-F361 HydrophobicContact CD2-CD1 4.08Å; L322-F361 HydrophobicContact CD2-CD2 3.95Å; L322-F361 HydrophobicContact CD2-CE1 4.06Å; L322-F361 HydrophobicContact CD2-CE2 3.93Å; L322-F361 HydrophobicContact CD2-CG 4.03Å; L322-F361 HydrophobicContact CD2-CZ 4Å; L322-F361 HydrophobicContact CG-CE2 4.36Å; L322-F361 HydrophobicContact CG-CZ 4.34Å; L332-F361 HydrophobicContact CD1-CE1 4.45Å; L332-F361 HydrophobicContact CD1-CZ 3.66Å; F361-E365 HydrophobicContact CB-CB 4.19Å; F361-E365 HydrophobicContact CB-CG 3.92Å; F361-E365 HydrophobicContact CD1-CB 3.81Å; F361-E365 HydrophobicContact CD1-CG 4.33Å; F361-E365 HydrophobicContact CD2-CB 4.48Å; F361-E365 HydrophobicContact CD2-CG 4.19Å; F361-E365 HydrophobicContact CE1-CB 4.27Å; F361-E365 HydrophobicContact CG-CB 3.92Å; F361-E365 HydrophobicContact CG-CG 3.91Å; F361-Y367 CarbonylContact C-O 3.58Å; F361-Y367 WeakPolarHBondContact CA-O 3.48Å; F361-V368 HydrophobicContact CD1-CG2 3.93Å; F361-V368 HydrophobicContact CE1-CG2 3.72Å; F361-H405 WeakPolarHBondContact O-CB 3.39Å
362N95.9Very high91.8Very high5 Ų528 Ų283%0.02713%0.128CC..  trans-72.3170.2156.980.7-40.6000110.6S93 T364 E365 D366 Y367S93-N362 WeakPolarHBondContact CB-ND2 3.2Å; N362-T364 PolarHBondContact ND2-OG1 2.68Å; N362-T364 PolarHBondContact O-N 2.96Å; N362-T364 PolarHBondContact OD1-OG1 3.06Å; N362-E365 PolarHBondContact O-N 2.91Å; N362-E365 WeakPolarHBondContact OD1-CA 3.43Å; N362-E365 PolarHBondContact OD1-N 2.8Å; N362-D366 PolarHBondContact OD1-N 3.48Å; N362-Y367 PolarHBondContact N-O 2.9Å; N362-Y367 PolarHBondContact OD1-N 2.8Å
363H92.4Very high92.8Very high24 Ų2419.5 Ų19.511%0.11110%0.098CC..THydrogen-bonded Turntrans-56-19.5-176.465.3-61.3000115.5K316 H405 S406 N409K316-H363 WeakPolarHBondContact CE-O 3.43Å; K316-H363 PolarHBondContact NZ-O 3Å; H363-H405 PolarHBondContact N-CE1 2.93Å; H363-H405 PolarHBondContact N-ND1 3.34Å; H363-H405 AromaticContact ND1-CE1 3.72Å; H363-S406 WeakPolarHBondContact CB-O 3.2Å; H363-N409 WeakPolarHBondContact CB-O 3.48Å
364T91.3Very high93.2Very high12 Ų1225.2 Ų25.27%0.07412%0.119CC..THydrogen-bonded Turntrans-106-5.1175.659.60000113.9S93 N362 D366S93-T364 WeakPolarHBondContact OG-CB 3.32Å; S93-T364 WeakPolarHBondContact OG-CG2 3.37Å; S93-T364 PolarHBondContact OG-OG1 3.49Å; N362-T364 PolarHBondContact ND2-OG1 2.68Å; N362-T364 PolarHBondContact O-N 2.96Å; N362-T364 PolarHBondContact OD1-OG1 3.06Å; T364-D366 VanDerWaalsContact CB-OD2 3.3Å; T364-D366 WeakPolarHBondContact CB-OD2 3.46Å; T364-D366 PolarHBondContact O-N 3.39Å; T364-D366 PolarHBondContact OG1-N 3.16Å; T364-D366 PolarHBondContact OG1-OD2 3.42Å
365E94.4Very high93.6Very high8 Ų823.1 Ų23.14%0.03711%0.106CC..SBendtrans63.819.7-174-44.4-173.9145.500114.6G80 I81 S315 K316 F361 N362 S383G80-E365 WeakPolarHBondContact CA-OE2 3.31Å; I81-E365 HydrophobicContact CB-CB 3.99Å; I81-E365 HydrophobicContact CG2-CB 4.11Å; I81-E365 PolarHBondContact N-OE2 3.21Å; S315-E365 WeakPolarHBondContact CA-OE1 3.45Å; K316-E365 HydrophobicContact CD-CG 4.46Å; K316-E365 WeakPolarHBondContact CG-OE1 3.26Å; K316-E365 VanDerWaalsContact N-CD 3.3Å; K316-E365 PolarHBondContact N-OE1 3.37Å; K316-E365 PolarHBondContact N-OE2 3.4Å; K316-E365 VanDerWaalsContact N-OE2 3.13Å; F361-E365 HydrophobicContact CB-CB 4.19Å; F361-E365 HydrophobicContact CB-CG 3.92Å; F361-E365 HydrophobicContact CD1-CB 3.81Å; F361-E365 HydrophobicContact CD1-CG 4.33Å; F361-E365 HydrophobicContact CD2-CB 4.48Å; F361-E365 HydrophobicContact CD2-CG 4.19Å; F361-E365 HydrophobicContact CE1-CB 4.27Å; F361-E365 HydrophobicContact CG-CB 3.92Å; F361-E365 HydrophobicContact CG-CG 3.91Å; N362-E365 PolarHBondContact O-N 2.91Å; N362-E365 WeakPolarHBondContact OD1-CA 3.43Å; N362-E365 PolarHBondContact OD1-N 2.8Å; E365-S383 VanDerWaalsContact O-CB 3.23Å; E365-S383 WeakPolarHBondContact O-CB 3.49Å; E365-S383 PolarHBondContact O-OG 2.83Å
366D91.8Very high93.8Very high6 Ų621.3 Ų21.33%0.03210%0.098CC..SBendtrans-75.5-26.8172.8-65.8-37.6000112.7T91 S93 N362 T364 S383 R384T91-D366 HydrophobicContact CG2-CB 3.74Å; S93-D366 VanDerWaalsContact CB-OD2 3.3Å; S93-D366 WeakPolarHBondContact CB-OD2 3.43Å; S93-D366 PolarHBondContact OG-OD2 3.25Å; N362-D366 PolarHBondContact OD1-N 3.48Å; T364-D366 VanDerWaalsContact CB-OD2 3.3Å; T364-D366 WeakPolarHBondContact CB-OD2 3.46Å; T364-D366 PolarHBondContact O-N 3.39Å; T364-D366 PolarHBondContact OG1-N 3.16Å; T364-D366 PolarHBondContact OG1-OD2 3.42Å; D366-S383 WeakPolarHBondContact O-CB 3.36Å; D366-S383 PolarHBondContact O-N 3.04Å; D366-S383 PolarHBondContact O-OG 3.27Å; D366-S383 VanDerWaalsContact O-OG 3.08Å; D366-R384 IonicContact OD1-CZ 3.49Å; D366-R384 IonicContact OD1-NH1 3.44Å; D366-R384 PolarHBondContact OD1-NH1 3.34Å; D366-R384 IonicContact OD1-NH2 2.96Å; D366-R384 PolarHBondContact OD1-NH2 2.91Å; D366-R384 VanDerWaalsContact OD1-NH2 3.15Å
367Y95.5Very high93.9Very high9 Ų919.3 Ų19.34%0.0359%0.091CC..EExtended strand (participates in β ladder)trans-125.9142.2-179.7-59-64.7000112.1T91 S93 P94 E95 F361 N362 W381 R389T91-Y367 PolarHBondContact OG1-OH 3.15Å; S93-Y367 WeakPolarHBondContact O-CE2 3.37Å; S93-Y367 PolarHBondContact O-OH 2.8Å; P94-Y367 WeakPolarHBondContact O-CE2 3.23Å; E95-Y367 HydrophobicContact CG-CE1 4.24Å; E95-Y367 HydrophobicContact CG-CE2 4.33Å; E95-Y367 WeakPolarHBondContact CG-OH 3.33Å; F361-Y367 CarbonylContact C-O 3.58Å; F361-Y367 WeakPolarHBondContact CA-O 3.48Å; N362-Y367 PolarHBondContact N-O 2.9Å; N362-Y367 PolarHBondContact OD1-N 2.8Å; Y367-W381 CarbonylContact C-O 3.55Å; Y367-W381 VanDerWaalsContact CA-O 3.24Å; Y367-W381 WeakPolarHBondContact CA-O 3.35Å; Y367-R389 HydrophobicContact CD1-CG 4.37Å; Y367-R389 HydrophobicContact CE1-CG 4.05Å
368V97.7Very high94.1Very high0 Ų019.3 Ų19.30%09%0.091CC..EExtended strand (participates in β ladder)trans-99.9131.7165.7172.90000108.8L322 A330 Y344 F361 C380 W381L322-V368 HydrophobicContact CD1-CG1 3.92Å; L322-V368 HydrophobicContact CD1-CG2 3.98Å; L322-V368 HydrophobicContact CD2-CG1 4.08Å; L322-V368 HydrophobicContact CD2-CG2 4.05Å; A330-V368 HydrophobicContact CB-CG1 4.2Å; Y344-V368 HydrophobicContact CD1-CB 4.38Å; Y344-V368 HydrophobicContact CD2-CB 4.3Å; Y344-V368 HydrophobicContact CD2-CG1 3.92Å; Y344-V368 HydrophobicContact CD2-CG2 4.24Å; Y344-V368 HydrophobicContact CE1-CB 4.32Å; Y344-V368 HydrophobicContact CE1-CG2 4.02Å; Y344-V368 HydrophobicContact CE2-CB 4.24Å; Y344-V368 HydrophobicContact CE2-CG1 4.18Å; Y344-V368 HydrophobicContact CE2-CG2 3.69Å; Y344-V368 HydrophobicContact CG-CB 4.37Å; Y344-V368 HydrophobicContact CG-CG1 4.2Å; F361-V368 HydrophobicContact CD1-CG2 3.93Å; F361-V368 HydrophobicContact CE1-CG2 3.72Å; V368-C380 WeakPolarHBondContact O-CA 3.35Å; V368-W381 HydrophobicContact CG1-CE3 4.31Å; V368-W381 PolarHBondContact N-O 3.28Å; V368-W381 PolarHBondContact O-N 2.86Å
369L98Very high94.2Very high3 Ų317 Ų172%0.0168%0.081CC..EExtended strand (participates in β ladder)trans-120.5129.3-175.8-52.5176.4000109.7A96 A359 V360 L378 C379 C380 I403A96-L369 HydrophobicContact CB-CD2 3.77Å; A359-L369 WeakPolarHBondContact CA-O 3.49Å; V360-L369 HydrophobicContact CG2-CB 3.91Å; V360-L369 HydrophobicContact CG2-CD1 4.33Å; V360-L369 PolarHBondContact N-O 3.14Å; V360-L369 PolarHBondContact O-N 3.4Å; L369-L378 HydrophobicContact CB-CD1 4.09Å; L369-L378 HydrophobicContact CB-CD2 4.29Å; L369-L378 HydrophobicContact CB-CG 4.3Å; L369-L378 HydrophobicContact CD1-CD2 4.35Å; L369-L378 HydrophobicContact CD2-CD2 4.3Å; L369-C379 WeakPolarHBondContact CA-O 3.46Å; L369-C380 HydrophobicContact CD2-CB 4Å; L369-I403 HydrophobicContact CB-CD1 4.4Å
370L97.3Very high94.1Very high1 Ų117 Ų171%0.0058%0.081CC..EExtended strand (participates in β ladder)trans-140.7121.4177.8-175.366.3000110.8A330 A347 T357 Q358 A359 D372 C379 W381A330-L370 HydrophobicContact CB-CD2 4.48Å; A347-L370 HydrophobicContact CB-CD2 3.87Å; T357-L370 HydrophobicContact CG2-CD1 3.47Å; T357-L370 VanDerWaalsContact CG2-CD1 3.47Å; T357-L370 HydrophobicContact CG2-CG 4.33Å; Q358-L370 WeakPolarHBondContact O-CD1 3.46Å; A359-L370 HydrophobicContact CB-CD1 4.13Å; L370-D372 PolarHBondContact O-N 3.03Å; L370-C379 PolarHBondContact N-O 2.85Å; L370-C379 WeakPolarHBondContact O-CB 3.47Å; L370-C379 PolarHBondContact O-N 2.96Å; L370-W381 HydrophobicContact CB-CH2 3.92Å; L370-W381 HydrophobicContact CB-CZ3 3.59Å; L370-W381 HydrophobicContact CD2-CH2 4.21Å
371P95.7Very high94Very high2 Ų216.6 Ų16.61%0.0138%0.078CC..EExtended strand (participates in β ladder)trans-66.1128.2174.5-22.133.3000112.1Q358 L378 L394 V400 I403Q358-P371 WeakPolarHBondContact O-CD 3.33Å; P371-L378 HydrophobicContact CG-CD1 3.98Å; P371-L394 HydrophobicContact CB-CD1 4.47Å; P371-V400 HydrophobicContact CB-CB 4.05Å; P371-V400 HydrophobicContact CB-CG1 4.11Å; P371-V400 HydrophobicContact CG-CG1 4.01Å; P371-I403 HydrophobicContact CG-CB 4Å; P371-I403 HydrophobicContact CG-CD1 4.5Å; P371-I403 HydrophobicContact CG-CG2 3.71Å
372D92.4Very high93.7Very high11 Ų1117 Ų176%0.0598%0.081CC..EExtended strand (participates in β ladder)trans-89.2117.4172.4-171.729.7000110.3G348 L370 R374 T375 I376 S377G348-D372 PolarHBondContact N-OD1 2.81Å; L370-D372 PolarHBondContact O-N 3.03Å; D372-R374 PolarHBondContact O-N 2.75Å; D372-R374 IonicContact OD2-NH2 3.87Å; D372-T375 PolarHBondContact OD2-OG1 2.91Å; D372-I376 WeakPolarHBondContact O-CA 3.29Å; D372-I376 PolarHBondContact O-N 3Å; D372-S377 PolarHBondContact N-O 2.84Å
373E88.3Confident93.5Very high26 Ų2616.8 Ų16.812%0.1218%0.08CC..THydrogen-bonded Turntrans-64.1-29.2-177.7-72.7-178.5-169.300113Q353 V354 H355 I376 I399Q353-E373 VanDerWaalsContact CD-OE1 3.29Å; Q353-E373 HydrophobicContact CG-CG 3.89Å; Q353-E373 WeakPolarHBondContact CG-OE1 3.47Å; Q353-E373 PolarHBondContact NE2-OE1 2.73Å; V354-E373 PolarHBondContact N-OE2 2.81Å; V354-E373 VanDerWaalsContact N-OE2 3.09Å; H355-E373 WeakPolarHBondContact CA-OE1 3.34Å; H355-E373 WeakPolarHBondContact CB-OE1 3.19Å; H355-E373 PolarHBondContact N-OE1 3.01Å; H355-E373 VanDerWaalsContact N-OE1 3.13Å; H355-E373 PolarHBondContact N-OE2 3.2Å; H355-E373 IonicContact ND1-OE2 3.9Å; E373-I376 WeakPolarHBondContact O-CD1 3.35Å; E373-I399 HydrophobicContact CB-CG2 4.1Å; E373-I399 HydrophobicContact CG-CG2 4.29Å
374R84.9Confident93.2Very high133 Ų13316.6 Ų16.650%0.5028%0.078SC..THydrogen-bonded Turntrans-78.3-42.9-173.5-175.5-17760.885.49.8112.6D372D372-R374 PolarHBondContact O-N 2.75Å; D372-R374 IonicContact OD2-NH2 3.87Å
375T89.5Confident92.9Very high55 Ų5520 Ų2034%0.33710%0.099SC..THydrogen-bonded Turntrans-100.3-6.1-176.750.10000113.3D372 S377D372-T375 PolarHBondContact OD2-OG1 2.91Å; T375-S377 PolarHBondContact O-N 2.8Å; T375-S377 PolarHBondContact OG1-OG 2.85Å
376I93.2Very high92.8Very high34 Ų3421 Ų2117%0.17411%0.109CC..THydrogen-bonded Turntrans53.144.9-175.3-43-61.8000110.2D372 E373 L394 H396 I399D372-I376 WeakPolarHBondContact O-CA 3.29Å; D372-I376 PolarHBondContact O-N 3Å; E373-I376 WeakPolarHBondContact O-CD1 3.35Å; I376-L394 WeakPolarHBondContact O-CB 3.44Å; I376-L394 PolarHBondContact O-N 3.34Å; I376-L394 VanDerWaalsContact O-N 3.13Å; I376-H396 HydrophobicContact CG2-CB 3.69Å; I376-I399 HydrophobicContact CD1-CB 4.45Å; I376-I399 HydrophobicContact CD1-CG2 3.9Å
377S93.8Very high92.7Very high5 Ų525.9 Ų25.94%0.03513%0.131CC..EExtended strand (participates in β ladder)trans-127.9157.4-179.763.80000110.2D372 T375 L391 L392D372-S377 PolarHBondContact N-O 2.84Å; T375-S377 PolarHBondContact O-N 2.8Å; T375-S377 PolarHBondContact OG1-OG 2.85Å; S377-L391 WeakPolarHBondContact OG-CD2 3.3Å; S377-L392 CarbonylContact C-O 3.55Å; S377-L392 WeakPolarHBondContact CA-O 2.97Å; S377-L392 VanDerWaalsContact CB-O 3.28Å; S377-L392 WeakPolarHBondContact CB-O 3.25Å
378L96.1Very high92.5Very high0 Ų030.4 Ų30.40%015%0.148CC..EExtended strand (participates in β ladder)trans-91.3117.7173-167.859.9000109.5A96 L369 P371 L392 L394 I403 F412A96-L378 HydrophobicContact CB-CD2 4.3Å; L369-L378 HydrophobicContact CB-CD1 4.09Å; L369-L378 HydrophobicContact CB-CD2 4.29Å; L369-L378 HydrophobicContact CB-CG 4.3Å; L369-L378 HydrophobicContact CD1-CD2 4.35Å; L369-L378 HydrophobicContact CD2-CD2 4.3Å; P371-L378 HydrophobicContact CG-CD1 3.98Å; L378-L392 HydrophobicContact CB-CB 4.14Å; L378-L392 HydrophobicContact CB-CD2 4.45Å; L378-L392 HydrophobicContact CD2-CD2 4.21Å; L378-L392 PolarHBondContact N-O 3.48Å; L378-L392 PolarHBondContact O-N 3.49Å; L378-L394 HydrophobicContact CB-CD1 4.23Å; L378-L394 HydrophobicContact CB-CD2 3.98Å; L378-L394 HydrophobicContact CB-CG 4.19Å; L378-I403 HydrophobicContact CD1-CD1 3.54Å; L378-I403 HydrophobicContact CD2-CD1 3.93Å; L378-I403 HydrophobicContact CG-CD1 4.41Å; L378-F412 HydrophobicContact CD2-CE1 4.25Å; L378-F412 HydrophobicContact CD2-CE2 3.98Å; L378-F412 HydrophobicContact CD2-CZ 3.68Å
379C95.6Very high92.3Very high0 Ų034.1 Ų34.10%016%0.162CC..EExtended strand (participates in β ladder)trans-74.6139.6164.8-67.20000109.3L369 L370 W381 L391L369-C379 WeakPolarHBondContact CA-O 3.46Å; L370-C379 PolarHBondContact N-O 2.85Å; L370-C379 WeakPolarHBondContact O-CB 3.47Å; L370-C379 PolarHBondContact O-N 2.96Å; C379-W381 HydrophobicContact CB-CE3 4.25Å; C379-W381 HydrophobicContact CB-CH2 3.15Å; C379-W381 HydrophobicContact CB-CZ2 3.67Å; C379-W381 HydrophobicContact CB-CZ3 3.48Å; C379-W381 VanDerWaalsContact CB-CZ3 3.48Å; C379-L391 HydrophobicContact CB-CD1 4.48Å
380C96.1Very high92Very high0 Ų038.7 Ų38.70%019%0.187CC..EExtended strand (participates in β ladder)trans-130.8132-179.6-177.40000108.1A96 V368 L369 R389A96-C380 HydrophobicContact CB-CB 3.69Å; V368-C380 WeakPolarHBondContact O-CA 3.35Å; L369-C380 HydrophobicContact CD2-CB 4Å; C380-R389 HydrophobicContact CB-CB 4.14Å; C380-R389 PolarHBondContact O-N 3.14Å
381W95.7Very high91.7Very high2 Ų242 Ų421%0.00820%0.204CC..EExtended strand (participates in β ladder)trans-128.9145.7172.2-58.6-98.7000109.6Y344 T345 A347 Y367 V368 L370 C379 S383 E387Y344-W381 HydrophobicContact CD1-CB 3.65Å; Y344-W381 AromaticContact CD1-CG 3.99Å; Y344-W381 HydrophobicContact CD1-CG 3.99Å; Y344-W381 HydrophobicContact CE1-CB 4.36Å; Y344-W381 HydrophobicContact CG-CB 4.42Å; Y344-W381 HydrophobicContact CG-CD2 4.48Å; Y344-W381 HydrophobicContact CG-CG 4.4Å; T345-W381 WeakPolarHBondContact O-CZ2 3.22Å; T345-W381 PolarHBondContact O-NE1 3.25Å; A347-W381 HydrophobicContact CB-CH2 4.02Å; A347-W381 HydrophobicContact CB-CZ2 4.37Å; Y367-W381 CarbonylContact C-O 3.55Å; Y367-W381 VanDerWaalsContact CA-O 3.24Å; Y367-W381 WeakPolarHBondContact CA-O 3.35Å; V368-W381 HydrophobicContact CG1-CE3 4.31Å; V368-W381 PolarHBondContact N-O 3.28Å; V368-W381 PolarHBondContact O-N 2.86Å; L370-W381 HydrophobicContact CB-CH2 3.92Å; L370-W381 HydrophobicContact CB-CZ3 3.59Å; L370-W381 HydrophobicContact CD2-CH2 4.21Å; C379-W381 HydrophobicContact CB-CE3 4.25Å; C379-W381 HydrophobicContact CB-CH2 3.15Å; C379-W381 HydrophobicContact CB-CZ2 3.67Å; C379-W381 HydrophobicContact CB-CZ3 3.48Å; C379-W381 VanDerWaalsContact CB-CZ3 3.48Å; W381-S383 PolarHBondContact O-N 2.86Å; W381-E387 CarbonylContact C-O 3.58Å; W381-E387 VanDerWaalsContact CA-O 3.23Å; W381-E387 WeakPolarHBondContact CA-O 3.39Å
382D92.6Very high91.7Very high22 Ų2242.7 Ų42.712%0.11821%0.207CC..EExtended strand (participates in β ladder)trans-59.1126.2159.6177.4-77.7000108.7R384 T385 A386 E387D382-R384 VanDerWaalsContact C-N 3.26Å; D382-R384 PolarHBondContact O-N 2.9Å; D382-R384 WeakPolarHBondContact OD1-CA 3.29Å; D382-R384 WeakPolarHBondContact OD1-CB 3.32Å; D382-R384 PolarHBondContact OD1-N 2.74Å; D382-T385 WeakPolarHBondContact CB-OG1 3.09Å; D382-T385 VanDerWaalsContact CG-OG1 3.26Å; D382-T385 PolarHBondContact OD1-N 3.03Å; D382-T385 PolarHBondContact OD1-OG1 2.88Å; D382-A386 VanDerWaalsContact O-CA 3.32Å; D382-A386 WeakPolarHBondContact O-CA 3.35Å; D382-A386 PolarHBondContact O-N 3.19Å; D382-E387 HydrophobicContact CB-CB 4.31Å; D382-E387 PolarHBondContact N-O 2.93Å
383S91.4Very high91.9Very high0 Ų046.4 Ų46.40%023%0.234CC..THydrogen-bonded Turntrans-68.3-26.8-171.464.30000112.7I81 Y344 E365 D366 W381I81-S383 VanDerWaalsContact CD1-OG 3.31Å; I81-S383 WeakPolarHBondContact CD1-OG 3.32Å; Y344-S383 PolarHBondContact OH-O 2.85Å; E365-S383 VanDerWaalsContact O-CB 3.23Å; E365-S383 WeakPolarHBondContact O-CB 3.49Å; E365-S383 PolarHBondContact O-OG 2.83Å; D366-S383 WeakPolarHBondContact O-CB 3.36Å; D366-S383 PolarHBondContact O-N 3.04Å; D366-S383 PolarHBondContact O-OG 3.27Å; D366-S383 VanDerWaalsContact O-OG 3.08Å; W381-S383 PolarHBondContact O-N 2.86Å
384R86.9Confident92.3Very high19 Ų1945.1 Ų45.17%0.07223%0.229CC..THydrogen-bonded Turntrans-87.4-40-174.2-59.4171.1172.675.6-0.7111.8I81 L83 D86 D366 D382I81-R384 HydrophobicContact CD1-CG 4.08Å; I81-R384 HydrophobicContact CG1-CG 4.21Å; L83-R384 HydrophobicContact CD2-CB 3.83Å; L83-R384 HydrophobicContact CD2-CG 3.73Å; D86-R384 VanDerWaalsContact O-CD 3.23Å; D86-R384 WeakPolarHBondContact O-CD 3.48Å; D86-R384 PolarHBondContact O-NE 3.2Å; D366-R384 IonicContact OD1-CZ 3.49Å; D366-R384 IonicContact OD1-NH1 3.44Å; D366-R384 PolarHBondContact OD1-NH1 3.34Å; D366-R384 IonicContact OD1-NH2 2.96Å; D366-R384 PolarHBondContact OD1-NH2 2.91Å; D366-R384 VanDerWaalsContact OD1-NH2 3.15Å; D382-R384 VanDerWaalsContact C-N 3.26Å; D382-R384 PolarHBondContact O-N 2.9Å; D382-R384 WeakPolarHBondContact OD1-CA 3.29Å; D382-R384 WeakPolarHBondContact OD1-CB 3.32Å; D382-R384 PolarHBondContact OD1-N 2.74Å
385T85.2Confident92.8Very high85 Ų8540.5 Ų40.552%0.52122%0.222SC..THydrogen-bonded Turntrans-104.7-13.4-170.7610000113.8D382 E387D382-T385 WeakPolarHBondContact CB-OG1 3.09Å; D382-T385 VanDerWaalsContact CG-OG1 3.26Å; D382-T385 PolarHBondContact OD1-N 3.03Å; D382-T385 PolarHBondContact OD1-OG1 2.88Å; T385-E387 PolarHBondContact O-N 3.21Å; T385-E387 WeakPolarHBondContact OG1-CB 3.32Å; T385-E387 PolarHBondContact OG1-N 3.01Å
386A90.5Very high93.1Very high29 Ų2938.5 Ų38.524%0.2421%0.209CC..  trans58.517.8-165.900000114.2V342 Y344 D382 R388V342-A386 HydrophobicContact CG1-CB 3.63Å; Y344-A386 HydrophobicContact CD1-CB 3.87Å; Y344-A386 HydrophobicContact CE1-CB 4.18Å; D382-A386 VanDerWaalsContact O-CA 3.32Å; D382-A386 WeakPolarHBondContact O-CA 3.35Å; D382-A386 PolarHBondContact O-N 3.19Å; A386-R388 PolarHBondContact O-N 2.91Å
387E89.9Confident93.3Very high107 Ų10743.3 Ų43.350%0.524%0.235SC..  trans-64.4125.7174.5-169-171.6132.800109.5W381 D382 T385 R389W381-E387 CarbonylContact C-O 3.58Å; W381-E387 VanDerWaalsContact CA-O 3.23Å; W381-E387 WeakPolarHBondContact CA-O 3.39Å; D382-E387 HydrophobicContact CB-CB 4.31Å; D382-E387 PolarHBondContact N-O 2.93Å; T385-E387 PolarHBondContact O-N 3.21Å; T385-E387 WeakPolarHBondContact OG1-CB 3.32Å; T385-E387 PolarHBondContact OG1-N 3.01Å; E387-R389 PolarHBondContact O-N 3.42Å; E387-R389 IonicContact OE1-NH1 3.45Å; E387-R389 PolarHBondContact OE1-NH1 3.05Å
388R91.6Very high93.4Very high104 Ų10445 Ų4539%0.39225%0.247SC..BIsolated β-bridgetrans-73.7124.5178.7-173.2178.2-177.8159.67.2109.9G346 L349 A386G346-R388 PolarHBondContact O-NH1 3.44Å; G346-R388 PolarHBondContact O-NH2 2.53Å; L349-R388 VanDerWaalsContact CD1-NH1 3.3Å; A386-R388 PolarHBondContact O-N 2.91Å
389R93.6Very high93.4Very high79 Ų7946.3 Ų46.330%0.29825%0.254SS..  trans-93.7180173.9-58.2-52.2-64.3-175-13111.4E95 Y367 C380 E387 L391E95-R389 VanDerWaalsContact CD-NE 3.28Å; E95-R389 VanDerWaalsContact CD-NH2 3.34Å; E95-R389 IonicContact OE1-CZ 3.55Å; E95-R389 IonicContact OE1-NE 2.83Å; E95-R389 PolarHBondContact OE1-NE 2.9Å; E95-R389 IonicContact OE1-NH2 3.06Å; E95-R389 PolarHBondContact OE1-NH2 3Å; E95-R389 IonicContact OE2-CZ 3.2Å; E95-R389 IonicContact OE2-NE 2.73Å; E95-R389 PolarHBondContact OE2-NE 3.02Å; E95-R389 IonicContact OE2-NH2 3.4Å; E95-R389 PolarHBondContact OE2-NH2 3.27Å; Y367-R389 HydrophobicContact CD1-CG 4.37Å; Y367-R389 HydrophobicContact CE1-CG 4.05Å; C380-R389 HydrophobicContact CB-CB 4.14Å; C380-R389 PolarHBondContact O-N 3.14Å; E387-R389 PolarHBondContact O-N 3.42Å; E387-R389 IonicContact OE1-NH1 3.45Å; E387-R389 PolarHBondContact OE1-NH1 3.05Å; R389-L391 PolarHBondContact O-N 3.32Å
390N91.1Very high93.4Very high99 Ų9946.5 Ų46.553%0.52926%0.255SS..PPolyproline II helixtrans-58.1138.3179.8-69.2-47.7000111.6
391L91.7Very high93.4Very high71 Ų7148.6 Ų48.637%0.37226%0.263SS..PPolyproline II helixtrans-73.1136.4174.2-119.768.1000110S377 C379 R389S377-L391 WeakPolarHBondContact OG-CD2 3.3Å; C379-L391 HydrophobicContact CB-CD1 4.48Å; R389-L391 PolarHBondContact O-N 3.32Å
392L95.4Very high93.5Very high15 Ų1548.5 Ų48.58%0.07926%0.262CS..EExtended strand (participates in β ladder)trans-99.7121.2170.5173.874.6000109.6A96 S377 L378 L394 F412 W424A96-L392 WeakPolarHBondContact O-CD2 3.37Å; S377-L392 CarbonylContact C-O 3.55Å; S377-L392 WeakPolarHBondContact CA-O 2.97Å; S377-L392 VanDerWaalsContact CB-O 3.28Å; S377-L392 WeakPolarHBondContact CB-O 3.25Å; L378-L392 HydrophobicContact CB-CB 4.14Å; L378-L392 HydrophobicContact CB-CD2 4.45Å; L378-L392 HydrophobicContact CD2-CD2 4.21Å; L378-L392 PolarHBondContact N-O 3.48Å; L378-L392 PolarHBondContact O-N 3.49Å; L392-L394 HydrophobicContact CD2-CD2 4.05Å; L392-L394 PolarHBondContact O-N 3.27Å; L392-F412 HydrophobicContact CD2-CZ 3.7Å; L392-W424 HydrophobicContact CD1-CZ3 3.9Å; L392-W424 HydrophobicContact CD2-CD2 4.35Å; L392-W424 HydrophobicContact CD2-CE3 3.89Å; L392-W424 HydrophobicContact CD2-CH2 4.33Å; L392-W424 HydrophobicContact CD2-CZ3 3.88Å; L392-W424 HydrophobicContact CG-CH2 4.46Å; L392-W424 HydrophobicContact CG-CZ3 4.15Å
393S96.1Very high93.8Very high89 Ų8947.5 Ų47.562%0.62226%0.257SS*.EExtended strand (participates in β ladder)trans-71.3123.9170.7-178.10000110.1W424S393-W424 WeakPolarHBondContact O-CH2 3.27Å
394L96.4Very high94.2Very high0 Ų048.3 Ų48.30%026%0.262CS..  trans-85.4-11.4-174.6-65.8173000113.3P371 I376 L378 L392 H396 V400 T414 R422 W424P371-L394 HydrophobicContact CB-CD1 4.47Å; I376-L394 WeakPolarHBondContact O-CB 3.44Å; I376-L394 PolarHBondContact O-N 3.34Å; I376-L394 VanDerWaalsContact O-N 3.13Å; L378-L394 HydrophobicContact CB-CD1 4.23Å; L378-L394 HydrophobicContact CB-CD2 3.98Å; L378-L394 HydrophobicContact CB-CG 4.19Å; L392-L394 HydrophobicContact CD2-CD2 4.05Å; L392-L394 PolarHBondContact O-N 3.27Å; L394-H396 PolarHBondContact O-N 3.12Å; L394-V400 HydrophobicContact CD1-CB 4.44Å; L394-V400 HydrophobicContact CD1-CG2 3.84Å; L394-T414 HydrophobicContact CD1-CG2 4.44Å; L394-T414 HydrophobicContact CD2-CG2 4.04Å; L394-R422 VanDerWaalsContact O-CD 3.31Å; L394-R422 WeakPolarHBondContact O-CD 3.33Å; L394-R422 PolarHBondContact O-NE 2.79Å; L394-W424 HydrophobicContact CB-CZ2 4.23Å; L394-W424 HydrophobicContact CD2-CH2 4.36Å; L394-W424 HydrophobicContact CD2-CZ2 3.73Å; L394-W424 VanDerWaalsContact O-CZ2 3.31Å; L394-W424 WeakPolarHBondContact O-CZ2 3.37Å
395G95.5Very high94.7Very high36 Ų3648.4 Ų48.437%0.37126%0.263SS..  trans601617800000115R422G395-R422 VanDerWaalsContact O-CZ 3.26Å; G395-R422 PolarHBondContact O-NH2 3.41Å
396H97.6Very high95.3Very high12 Ų1244.5 Ų44.56%0.05624%0.239CC..  trans-77.4151.6171.4-80.3-72.1000110.7I376 L394 S398 V400 T414 S416 D418 R422I376-H396 HydrophobicContact CG2-CB 3.69Å; L394-H396 PolarHBondContact O-N 3.12Å; H396-S398 VanDerWaalsContact C-N 3.33Å; H396-S398 WeakPolarHBondContact CB-O 3.31Å; H396-V400 HydrophobicContact CB-CG2 4.31Å; H396-V400 VanDerWaalsContact CD2-CG2 3.45Å; H396-V400 WeakPolarHBondContact CD2-CG2 3.27Å; H396-T414 PolarHBondContact NE2-OG1 3.02Å; H396-S416 VanDerWaalsContact CE1-CB 3.47Å; H396-S416 WeakPolarHBondContact CE1-CB 3.12Å; H396-S416 WeakPolarHBondContact ND1-CB 3.28Å; H396-D418 WeakPolarHBondContact CA-OD2 3.41Å; H396-D418 WeakPolarHBondContact CB-OD2 3.38Å; H396-D418 IonicContact CE1-OD1 3.86Å; H396-D418 IonicContact CG-OD2 2.82Å; H396-D418 IonicContact ND1-OD1 3.73Å; H396-D418 PolarHBondContact ND1-OD1 3.13Å; H396-D418 IonicContact ND1-OD2 3.2Å; H396-D418 PolarHBondContact ND1-OD2 3.29Å; H396-R422 WeakPolarHBondContact NE2-CD 3.27Å
397N96.5Very high95.5Very high136 Ų13645.2 Ų45.273%0.72724%0.242SC*.SBendtrans-90.5-1.3177.3-66.3-16.7000112.7D418N397-D418 HydrophobicContact CB-CB 3.97Å; N397-D418 PolarHBondContact N-OD2 3.21Å
398S96Very high95.6Very high41 Ų4143.4 Ų43.429%0.28724%0.238SC..SBendtrans-153.1174.3179-163.70000110.3H396 S416 D417H396-S398 VanDerWaalsContact C-N 3.33Å; H396-S398 WeakPolarHBondContact CB-O 3.31Å; S398-S416 VanDerWaalsContact C-OG 3.26Å; S398-S416 PolarHBondContact O-OG 2.66Å; S398-D417 WeakPolarHBondContact OG-CB 3.48Å
399I95.1Very high95.7Very high26 Ų2641.1 Ų41.113%0.13323%0.233CC..  trans-59.4142.5-176.454.4172000113.2H355 E373 I376 S416 D417H355-I399 HydrophobicContact CB-CD1 3.91Å; H355-I399 VanDerWaalsContact CG-CD1 3.45Å; H355-I399 WeakPolarHBondContact ND1-CD1 3.33Å; E373-I399 HydrophobicContact CB-CG2 4.1Å; E373-I399 HydrophobicContact CG-CG2 4.29Å; I376-I399 HydrophobicContact CD1-CB 4.45Å; I376-I399 HydrophobicContact CD1-CG2 3.9Å; I399-S416 VanDerWaalsContact O-CA 3.27Å; I399-S416 WeakPolarHBondContact O-CA 3.1Å; I399-S416 WeakPolarHBondContact O-CB 3.49Å; I399-S416 PolarHBondContact O-OG 3.14Å; I399-S416 VanDerWaalsContact O-OG 3.06Å; I399-D417 WeakPolarHBondContact CD1-OD2 3.48Å; I399-D417 HydrophobicContact CG1-CB 4.17Å; I399-D417 VanDerWaalsContact CG1-OD2 3.22Å; I399-D417 WeakPolarHBondContact CG1-OD2 3.24Å; I399-D417 PolarHBondContact O-N 3.47Å
400V97.1Very high95.7Very high4 Ų438.5 Ų38.52%0.02423%0.226CC..EExtended strand (participates in β ladder)trans-90.8113.8176.71770000109.1T357 P371 L394 H396 C402 T414 C415T357-V400 PolarHBondContact OG1-O 3.41Å; P371-V400 HydrophobicContact CB-CB 4.05Å; P371-V400 HydrophobicContact CB-CG1 4.11Å; P371-V400 HydrophobicContact CG-CG1 4.01Å; L394-V400 HydrophobicContact CD1-CB 4.44Å; L394-V400 HydrophobicContact CD1-CG2 3.84Å; H396-V400 HydrophobicContact CB-CG2 4.31Å; H396-V400 VanDerWaalsContact CD2-CG2 3.45Å; H396-V400 WeakPolarHBondContact CD2-CG2 3.27Å; V400-C402 WeakPolarHBondContact CG1-O 3.37Å; V400-T414 HydrophobicContact CG1-CG2 4.23Å; V400-C415 CarbonylContact C-O 3.53Å; V400-C415 WeakPolarHBondContact CA-O 3.4Å
401R95.8Very high96Very high45 Ų4533.8 Ų33.817%0.1720%0.201CC..EExtended strand (participates in β ladder)trans-94-20.2-174.2-56.2-71.3-80.41141.3112.6R112 H355 R356 C415 D417R112-R401 HydrophobicContact CB-CB 4.34Å; R112-R401 HydrophobicContact CG-CB 4.26Å; R112-R401 HydrophobicContact CG-CG 4.25Å; H355-R401 VanDerWaalsContact CB-NH1 3.3Å; R356-R401 PolarHBondContact O-NH1 2.98Å; R401-C415 PolarHBondContact N-O 3.12Å; R401-D417 WeakPolarHBondContact CD-OD2 3.23Å; R401-D417 IonicContact NE-OD2 3.17Å
402C98.2Very high96.3Very high0 Ų030.4 Ų30.40%018%0.184CC..EExtended strand (participates in β ladder)trans-144.9137.5178.4176.90000110.2R112 A114 Q358 V400 C415R112-C402 VanDerWaalsContact O-CB 3.24Å; R112-C402 WeakPolarHBondContact O-CB 2.99Å; A114-C402 PolarHBondContact N-SG 3.14Å; Q358-C402 PolarHBondContact NE2-SG 3.48Å; V400-C402 WeakPolarHBondContact CG1-O 3.37Å; C402-C415 HydrophobicContact CB-CB 4.11Å; C402-C415 PolarHBondContact N-O 3.11Å; C402-C415 PolarHBondContact O-N 3.04Å
403I98.5Very high96.5Very high0 Ų029.7 Ų29.70%018%0.18CC..EExtended strand (participates in β ladder)trans-128.7136.8165.3-177.9171.2000106.9Q358 V360 L369 P371 L378 F412 M413 T414Q358-I403 HydrophobicContact CB-CG2 4.21Å; Q358-I403 VanDerWaalsContact O-CG2 3.32Å; Q358-I403 WeakPolarHBondContact O-CG2 3.26Å; Q358-I403 PolarHBondContact OE1-O 3.45Å; V360-I403 HydrophobicContact CG1-CG2 4.17Å; V360-I403 HydrophobicContact CG2-CD1 4.12Å; V360-I403 HydrophobicContact CG2-CG1 4.13Å; V360-I403 HydrophobicContact CG2-CG2 4.1Å; L369-I403 HydrophobicContact CB-CD1 4.4Å; P371-I403 HydrophobicContact CG-CB 4Å; P371-I403 HydrophobicContact CG-CD1 4.5Å; P371-I403 HydrophobicContact CG-CG2 3.71Å; L378-I403 HydrophobicContact CD1-CD1 3.54Å; L378-I403 HydrophobicContact CD2-CD1 3.93Å; L378-I403 HydrophobicContact CG-CD1 4.41Å; I403-F412 HydrophobicContact CD1-CD2 4Å; I403-F412 HydrophobicContact CD1-CE2 4.3Å; I403-F412 HydrophobicContact CG1-CD2 4.21Å; I403-M413 VanDerWaalsContact CA-O 3.3Å; I403-M413 WeakPolarHBondContact CA-O 3.34Å; I403-T414 HydrophobicContact CB-CG2 4.4Å; I403-T414 HydrophobicContact CD1-CG2 4.2Å; I403-T414 HydrophobicContact CG1-CG2 4.11Å
404V98.6Very high96.6Very high17 Ų1725.5 Ų25.510%0.10315%0.15CC..EExtended strand (participates in β ladder)trans-132.7132.8169.3-68.40000108.9A114 Y116 F412 M413A114-V404 HydrophobicContact CB-CG2 3.66Å; A114-V404 WeakPolarHBondContact O-CG1 3.41Å; Y116-V404 HydrophobicContact CD2-CB 4.12Å; Y116-V404 HydrophobicContact CD2-CG2 3.77Å; Y116-V404 HydrophobicContact CE2-CG2 3.99Å; Y116-V404 WeakPolarHBondContact CE2-O 3.4Å; V404-F412 CarbonylContact O-C 3.48Å; V404-F412 VanDerWaalsContact O-CA 3.25Å; V404-F412 WeakPolarHBondContact O-CA 3.22Å; V404-F412 WeakPolarHBondContact O-CB 3.47Å; V404-M413 HydrophobicContact CG2-CB 3.92Å; V404-M413 PolarHBondContact N-O 2.73Å; V404-M413 PolarHBondContact O-N 2.97Å
405H98.4Very high96.7Very high21 Ų2125.5 Ų25.510%0.09715%0.15CC..EExtended strand (participates in β ladder)trans-99144.8177.4-162.3-70.3000110.4V360 F361 H363 N409 G411 F412V360-H405 HydrophobicContact CG2-CB 4.15Å; F361-H405 WeakPolarHBondContact O-CB 3.39Å; H363-H405 PolarHBondContact N-CE1 2.93Å; H363-H405 PolarHBondContact N-ND1 3.34Å; H363-H405 AromaticContact ND1-CE1 3.72Å; H405-N409 PolarHBondContact CE1-O 3.09Å; H405-N409 VanDerWaalsContact CE1-O 3.26Å; H405-G411 PolarHBondContact CE1-O 2.88Å; H405-G411 PolarHBondContact ND1-O 2.95Å; H405-F412 HydrophobicContact CB-CB 4.18Å; H405-F412 AromaticContact CD2-CD1 3.92Å
406S97.6Very high96.9Very high3 Ų323.8 Ų23.82%0.02113%0.133CC..  trans-59.8137.8173.91720000110.1Y116 H363 T408 N409 G411Y116-S406 VanDerWaalsContact CE2-N 3.33Å; H363-S406 WeakPolarHBondContact CB-O 3.2Å; S406-T408 PolarHBondContact O-N 2.79Å; S406-T408 PolarHBondContact OG-N 3Å; S406-T408 PolarHBondContact OG-OG1 2.93Å; S406-N409 WeakPolarHBondContact CB-O 3.31Å; S406-N409 PolarHBondContact OG-N 2.92Å; S406-G411 WeakPolarHBondContact CB-O 3.24Å; S406-G411 PolarHBondContact N-O 3.29Å
407P93.8Very high96.9Very high45 Ų4524.4 Ų24.429%0.29214%0.136SC..SBendtrans-71.2-19.5175.628.1-33.7000113.2R118 K316R118-P407 WeakPolarHBondContact O-CG 3.36Å; K316-P407 PolarHBondContact NZ-O 2.75Å; K316-P407 VanDerWaalsContact NZ-O 3.12Å
408T92.4Very high97Very high68 Ų6819 Ų1942%0.41711%0.108SC..SBendtrans-123.5-27.4-166.247.20000114D119 S406D119-T408 PolarHBondContact O-OG1 2.94Å; D119-T408 VanDerWaalsContact O-OG1 3.14Å; S406-T408 PolarHBondContact O-N 2.79Å; S406-T408 PolarHBondContact OG-N 3Å; S406-T408 PolarHBondContact OG-OG1 2.93Å
409N93.7Very high97.1Very high56 Ų5622.4 Ų22.430%0.29912%0.115SC..SBendtrans-125.6160-171.6-55.6109.5000112.6H363 H405 S406 G411 Y425H363-N409 WeakPolarHBondContact CB-O 3.48Å; H405-N409 PolarHBondContact CE1-O 3.09Å; H405-N409 VanDerWaalsContact CE1-O 3.26Å; S406-N409 WeakPolarHBondContact CB-O 3.31Å; S406-N409 PolarHBondContact OG-N 2.92Å; N409-G411 PolarHBondContact O-N 2.88Å; N409-Y425 HydrophobicContact CB-CE2 3.81Å
410P95.2Very high97.3Very high24 Ų2426 Ų2616%0.15613%0.127CC..SBendtrans-7566.4169.934-37.3000110.7P94 Y99 Y425 R426P94-P410 HydrophobicContact CG-CB 3.76Å; Y99-P410 HydrophobicContact CE1-CB 4.19Å; Y99-P410 WeakPolarHBondContact CE1-O 3.06Å; P410-Y425 HydrophobicContact CG-CE1 4.43Å; P410-Y425 WeakPolarHBondContact O-CA 3.15Å; P410-Y425 WeakPolarHBondContact O-CD2 3.33Å; P410-R426 HydrophobicContact CB-CB 4.23Å; P410-R426 PolarHBondContact O-N 3.45Å
411G96.8Very high97.3Very high0 Ų025.8 Ų25.80%013%0.126CC..EExtended strand (participates in β ladder)trans-147.7152.1174.600000112.7Y116 H405 S406 N409 W424Y116-G411 PolarHBondContact OH-O 3.24Å; H405-G411 PolarHBondContact CE1-O 2.88Å; H405-G411 PolarHBondContact ND1-O 2.95Å; S406-G411 WeakPolarHBondContact CB-O 3.24Å; S406-G411 PolarHBondContact N-O 3.29Å; N409-G411 PolarHBondContact O-N 2.88Å; G411-W424 CarbonylContact C-O 3.42Å; G411-W424 WeakPolarHBondContact CA-O 3.42Å
412F98.4Very high97.5Very high0 Ų025.5 Ų25.50%013%0.125CC..EExtended strand (participates in β ladder)trans-148.6162.7178.861.7-97.4000111.5Y99 L378 L392 I403 V404 H405 T414 W424Y99-F412 AromaticContact CD1-CD1 3.55Å; Y99-F412 HydrophobicContact CD1-CD1 3.55Å; Y99-F412 AromaticContact CD1-CE1 3.28Å; Y99-F412 HydrophobicContact CD1-CE1 3.28Å; Y99-F412 HydrophobicContact CD1-CZ 4.36Å; Y99-F412 HydrophobicContact CD2-CE1 4.31Å; Y99-F412 AromaticContact CE1-CD1 3.65Å; Y99-F412 HydrophobicContact CE1-CD1 3.65Å; Y99-F412 AromaticContact CE1-CE1 3.76Å; Y99-F412 HydrophobicContact CE1-CE1 3.76Å; Y99-F412 HydrophobicContact CG-CD1 4.32Å; Y99-F412 AromaticContact CG-CE1 3.6Å; Y99-F412 HydrophobicContact CG-CE1 3.6Å; Y99-F412 HydrophobicContact CG-CZ 4.45Å; L378-F412 HydrophobicContact CD2-CE1 4.25Å; L378-F412 HydrophobicContact CD2-CE2 3.98Å; L378-F412 HydrophobicContact CD2-CZ 3.68Å; L392-F412 HydrophobicContact CD2-CZ 3.7Å; I403-F412 HydrophobicContact CD1-CD2 4Å; I403-F412 HydrophobicContact CD1-CE2 4.3Å; I403-F412 HydrophobicContact CG1-CD2 4.21Å; V404-F412 CarbonylContact O-C 3.48Å; V404-F412 VanDerWaalsContact O-CA 3.25Å; V404-F412 WeakPolarHBondContact O-CA 3.22Å; V404-F412 WeakPolarHBondContact O-CB 3.47Å; H405-F412 HydrophobicContact CB-CB 4.18Å; H405-F412 AromaticContact CD2-CD1 3.92Å; F412-T414 HydrophobicContact CD2-CG2 3.95Å; F412-T414 HydrophobicContact CE2-CG2 3.81Å; F412-W424 HydrophobicContact CD1-CB 4.02Å; F412-W424 HydrophobicContact CD2-CB 3.8Å; F412-W424 AromaticContact CD2-CD1 3.63Å; F412-W424 AromaticContact CD2-CG 3.86Å; F412-W424 HydrophobicContact CD2-CG 3.86Å; F412-W424 HydrophobicContact CE1-CB 3.75Å; F412-W424 HydrophobicContact CE1-CG 4.29Å; F412-W424 HydrophobicContact CE2-CB 3.51Å; F412-W424 AromaticContact CE2-CD1 3.22Å; F412-W424 AromaticContact CE2-CD2 3.94Å; F412-W424 HydrophobicContact CE2-CD2 3.94Å; F412-W424 AromaticContact CE2-CG 3.26Å; F412-W424 HydrophobicContact CE2-CG 3.26Å; F412-W424 AromaticContact CE2-NE1 3.83Å; F412-W424 HydrophobicContact CG-CB 4.03Å; F412-W424 HydrophobicContact CZ-CB 3.47Å; F412-W424 VanDerWaalsContact CZ-CB 3.47Å; F412-W424 AromaticContact CZ-CD1 3.96Å; F412-W424 AromaticContact CZ-CD2 3.95Å; F412-W424 HydrophobicContact CZ-CD2 3.95Å; F412-W424 HydrophobicContact CZ-CE3 4.45Å; F412-W424 AromaticContact CZ-CG 3.51Å; F412-W424 HydrophobicContact CZ-CG 3.51Å; F412-W424 PolarHBondContact N-O 3.37Å; F412-W424 PolarHBondContact O-N 3.26Å
413M98.7Very high97.5Very high1 Ų125.6 Ų25.61%0.00513%0.125CC..EExtended strand (participates in β ladder)trans-114.8135.7174.9-175.867.271.400109.6A114 I123 T125 M140 I403 V404 A421 R422 F423A114-M413 HydrophobicContact CB-CB 4.34Å; A114-M413 HydrophobicContact CB-CG 3.93Å; I123-M413 HydrophobicContact CB-CE 4.36Å; I123-M413 HydrophobicContact CD1-CB 4.18Å; I123-M413 HydrophobicContact CD1-CE 3.73Å; I123-M413 HydrophobicContact CG2-CB 4.15Å; I123-M413 HydrophobicContact CG2-CE 3.92Å; I123-M413 HydrophobicContact CG2-CG 4.14Å; T125-M413 HydrophobicContact CG2-CG 4.34Å; M140-M413 HydrophobicContact CE-CE 4.35Å; M140-M413 HydrophobicContact SD-CE 4.2Å; I403-M413 VanDerWaalsContact CA-O 3.3Å; I403-M413 WeakPolarHBondContact CA-O 3.34Å; V404-M413 HydrophobicContact CG2-CB 3.92Å; V404-M413 PolarHBondContact N-O 2.73Å; V404-M413 PolarHBondContact O-N 2.97Å; M413-A421 HydrophobicContact CG-CB 4.36Å; M413-A421 HydrophobicContact SD-CB 3.69Å; M413-R422 WeakPolarHBondContact CA-O 3.48Å; M413-F423 HydrophobicContact CE-CB 3.71Å; M413-F423 HydrophobicContact CE-CD2 4.32Å; M413-F423 HydrophobicContact CE-CG 4.4Å; M413-F423 HydrophobicContact SD-CB 4.22Å
414T98.8Very high97.5Very high0 Ų026.1 Ų26.10%013%0.127CC..EExtended strand (participates in β ladder)trans-116136171.247.30000109.9L394 H396 V400 I403 F412 A421 R422 W424L394-T414 HydrophobicContact CD1-CG2 4.44Å; L394-T414 HydrophobicContact CD2-CG2 4.04Å; H396-T414 PolarHBondContact NE2-OG1 3.02Å; V400-T414 HydrophobicContact CG1-CG2 4.23Å; I403-T414 HydrophobicContact CB-CG2 4.4Å; I403-T414 HydrophobicContact CD1-CG2 4.2Å; I403-T414 HydrophobicContact CG1-CG2 4.11Å; F412-T414 HydrophobicContact CD2-CG2 3.95Å; F412-T414 HydrophobicContact CE2-CG2 3.81Å; T414-A421 CarbonylContact O-C 3.48Å; T414-A421 VanDerWaalsContact O-CA 3.23Å; T414-A421 WeakPolarHBondContact O-CA 3.07Å; T414-R422 PolarHBondContact N-O 2.86Å; T414-R422 PolarHBondContact O-N 2.88Å; T414-R422 PolarHBondContact OG1-O 3.36Å; T414-W424 PolarHBondContact OG1-NE1 3.48Å
415C98.7Very high97.4Very high0 Ų027.3 Ų27.30%013%0.13CC..EExtended strand (participates in β ladder)trans-122.8129.1-178.6-570000110.4C111 A114 V400 R401 C402C111-C415 HydrophobicContact CB-CB 4.13Å; C111-C415 CarbonylContact O-C 3.55Å; C111-C415 VanDerWaalsContact O-C 3.25Å; C111-C415 VanDerWaalsContact O-CB 3.26Å; C111-C415 WeakPolarHBondContact O-CB 3.19Å; C111-C415 VanDerWaalsContact SG-SG 3.68Å; A114-C415 VanDerWaalsContact CB-SG 3.5Å; V400-C415 CarbonylContact C-O 3.53Å; V400-C415 WeakPolarHBondContact CA-O 3.4Å; R401-C415 PolarHBondContact N-O 3.12Å; C402-C415 HydrophobicContact CB-CB 4.11Å; C402-C415 PolarHBondContact N-O 3.11Å; C402-C415 PolarHBondContact O-N 3.04Å
416S98.5Very high97.2Very high0 Ų029.6 Ų29.60%014%0.138CC..EExtended strand (participates in β ladder)trans-124.9156.5-172.3173.70000113.3C111 H396 S398 I399 D418 Y419 R420C111-S416 PolarHBondContact N-O 3.2Å; C111-S416 CarbonylContact O-C 3.6Å; C111-S416 PolarHBondContact O-N 2.94Å; H396-S416 VanDerWaalsContact CE1-CB 3.47Å; H396-S416 WeakPolarHBondContact CE1-CB 3.12Å; H396-S416 WeakPolarHBondContact ND1-CB 3.28Å; S398-S416 VanDerWaalsContact C-OG 3.26Å; S398-S416 PolarHBondContact O-OG 2.66Å; I399-S416 VanDerWaalsContact O-CA 3.27Å; I399-S416 WeakPolarHBondContact O-CA 3.1Å; I399-S416 WeakPolarHBondContact O-CB 3.49Å; I399-S416 PolarHBondContact O-OG 3.14Å; I399-S416 VanDerWaalsContact O-OG 3.06Å; S416-D418 VanDerWaalsContact CB-OD1 3.26Å; S416-D418 WeakPolarHBondContact CB-OD1 3.25Å; S416-D418 PolarHBondContact O-N 3.44Å; S416-D418 VanDerWaalsContact O-N 3.13Å; S416-D418 PolarHBondContact OG-N 2.96Å; S416-D418 VanDerWaalsContact OG-N 3.11Å; S416-D418 PolarHBondContact OG-OD1 3.01Å; S416-Y419 PolarHBondContact O-N 3.23Å; S416-R420 PolarHBondContact N-O 3.34Å; S416-R420 VanDerWaalsContact N-O 3.12Å
417D98Very high96.5Very high25 Ų2534 Ų3413%0.13415%0.154CC..THydrogen-bonded Turntrans-65-3168.1-77.3-33.1000112.9P110 R112 S398 I399 R401 Y419P110-D417 WeakPolarHBondContact CB-OD1 3.46Å; R112-D417 IonicContact CZ-OD1 3.15Å; R112-D417 IonicContact NE-OD1 2.76Å; R112-D417 PolarHBondContact NE-OD1 2.87Å; R112-D417 IonicContact NH2-OD1 3.41Å; R112-D417 PolarHBondContact NH2-OD1 2.83Å; R112-D417 VanDerWaalsContact NH2-OD1 3.09Å; S398-D417 WeakPolarHBondContact OG-CB 3.48Å; I399-D417 WeakPolarHBondContact CD1-OD2 3.48Å; I399-D417 HydrophobicContact CG1-CB 4.17Å; I399-D417 VanDerWaalsContact CG1-OD2 3.22Å; I399-D417 WeakPolarHBondContact CG1-OD2 3.24Å; I399-D417 PolarHBondContact O-N 3.47Å; R401-D417 WeakPolarHBondContact CD-OD2 3.23Å; R401-D417 IonicContact NE-OD2 3.17Å; D417-Y419 WeakPolarHBondContact O-CD1 3.43Å; D417-Y419 WeakPolarHBondContact O-CE1 3.14Å; D417-Y419 PolarHBondContact O-N 2.82Å
418D98.1Very high95.5Very high24 Ų2436 Ų3613%0.12817%0.169CC..THydrogen-bonded Turntrans-81.87.6169.475.92000114.3H396 N397 S416 R420H396-D418 WeakPolarHBondContact CA-OD2 3.41Å; H396-D418 WeakPolarHBondContact CB-OD2 3.38Å; H396-D418 IonicContact CE1-OD1 3.86Å; H396-D418 IonicContact CG-OD2 2.82Å; H396-D418 IonicContact ND1-OD1 3.73Å; H396-D418 PolarHBondContact ND1-OD1 3.13Å; H396-D418 IonicContact ND1-OD2 3.2Å; H396-D418 PolarHBondContact ND1-OD2 3.29Å; N397-D418 HydrophobicContact CB-CB 3.97Å; N397-D418 PolarHBondContact N-OD2 3.21Å; S416-D418 VanDerWaalsContact CB-OD1 3.26Å; S416-D418 WeakPolarHBondContact CB-OD1 3.25Å; S416-D418 PolarHBondContact O-N 3.44Å; S416-D418 VanDerWaalsContact O-N 3.13Å; S416-D418 PolarHBondContact OG-N 2.96Å; S416-D418 VanDerWaalsContact OG-N 3.11Å; S416-D418 PolarHBondContact OG-OD1 3.01Å; D418-R420 PolarHBondContact O-N 3.33Å; D418-R420 VanDerWaalsContact OD1-CB 3.25Å; D418-R420 WeakPolarHBondContact OD1-CB 3.45Å; D418-R420 PolarHBondContact OD1-N 3.5Å
419Y98.6Very high93.8Very high111 Ų11137.7 Ų37.744%0.43518%0.18SC..SBendtrans77.92.5176-48.4-0.3000113.5H107 G109 P110 S416 D417H107-Y419 PolarHBondContact N-O 2.92Å; G109-Y419 VanDerWaalsContact C-CG 3.44Å; G109-Y419 VanDerWaalsContact O-CA 3.31Å; G109-Y419 WeakPolarHBondContact O-CA 3.29Å; G109-Y419 VanDerWaalsContact O-CB 3.25Å; G109-Y419 WeakPolarHBondContact O-CB 3.17Å; P110-Y419 VanDerWaalsContact CD-CE1 3.42Å; P110-Y419 HydrophobicContact CG-CD1 4Å; P110-Y419 HydrophobicContact CG-CE1 3.78Å; P110-Y419 VanDerWaalsContact N-CD1 3.3Å; S416-Y419 PolarHBondContact O-N 3.23Å; D417-Y419 WeakPolarHBondContact O-CD1 3.43Å; D417-Y419 WeakPolarHBondContact O-CE1 3.14Å; D417-Y419 PolarHBondContact O-N 2.82Å
420R98.6Very high91.6Very high101 Ų10141 Ų4138%0.38120%0.202SC..EExtended strand (participates in β ladder)trans-104.8147.6-176.9-58.2177.1174.2-171.1-1.5111.5V104 T105 S416 D418V104-R420 HydrophobicContact CG1-CB 4.1Å; V104-R420 HydrophobicContact CG1-CG 4.3Å; T105-R420 VanDerWaalsContact O-CA 3.27Å; T105-R420 WeakPolarHBondContact O-CA 3.28Å; S416-R420 PolarHBondContact N-O 3.34Å; S416-R420 VanDerWaalsContact N-O 3.12Å; D418-R420 PolarHBondContact O-N 3.33Å; D418-R420 VanDerWaalsContact OD1-CB 3.25Å; D418-R420 WeakPolarHBondContact OD1-CB 3.45Å; D418-R420 PolarHBondContact OD1-N 3.5Å
421A98.7Very high88.6Confident1 Ų150.7 Ų50.71%0.00825%0.252CS..EExtended strand (participates in β ladder)trans-113.5127.6160.900000108.6T105 T125 M413 T414T105-A421 HydrophobicContact CG2-CB 3.85Å; T105-A421 PolarHBondContact N-O 3.22Å; T105-A421 PolarHBondContact O-N 3.29Å; T125-A421 HydrophobicContact CG2-CB 3.89Å; M413-A421 HydrophobicContact CG-CB 4.36Å; M413-A421 HydrophobicContact SD-CB 3.69Å; T414-A421 CarbonylContact O-C 3.48Å; T414-A421 VanDerWaalsContact O-CA 3.23Å; T414-A421 WeakPolarHBondContact O-CA 3.07Å
422R98.8Very high88.1Confident39 Ų3953.3 Ų53.315%0.14727%0.265CS..EExtended strand (participates in β ladder)trans-108.7123.5179.3-67.2177.7172.8-101.5-0.7109.4T101 V104 L394 G395 H396 M413 T414 W424T101-R422 HydrophobicContact CG2-CB 4.34Å; T101-R422 HydrophobicContact CG2-CG 4.46Å; V104-R422 HydrophobicContact CG1-CG 4.2Å; V104-R422 HydrophobicContact CG2-CG 4.09Å; L394-R422 VanDerWaalsContact O-CD 3.31Å; L394-R422 WeakPolarHBondContact O-CD 3.33Å; L394-R422 PolarHBondContact O-NE 2.79Å; G395-R422 VanDerWaalsContact O-CZ 3.26Å; G395-R422 PolarHBondContact O-NH2 3.41Å; H396-R422 WeakPolarHBondContact NE2-CD 3.27Å; M413-R422 WeakPolarHBondContact CA-O 3.48Å; T414-R422 PolarHBondContact N-O 2.86Å; T414-R422 PolarHBondContact O-N 2.88Å; T414-R422 PolarHBondContact OG1-O 3.36Å; R422-W424 VanDerWaalsContact O-CD1 3.24Å
423F98.6Very high87.6Confident2 Ų256.1 Ų56.11%0.00928%0.279CS..EExtended strand (participates in β ladder)trans-90.2124.4171.9176.7-121.3000109.6C102 Y103 Y116 I123 T137 M140 L141 M413 Y425C102-F423 HydrophobicContact CB-CD1 3.87Å; C102-F423 HydrophobicContact CB-CE1 4.2Å; C102-F423 PolarHBondContact N-O 3.01Å; Y103-F423 PolarHBondContact N-O 2.77Å; Y103-F423 PolarHBondContact O-N 3.01Å; Y116-F423 WeakPolarHBondContact OH-CE2 3.22Å; I123-F423 HydrophobicContact CD1-CD2 3.82Å; I123-F423 HydrophobicContact CD1-CE2 4.03Å; T137-F423 HydrophobicContact CG2-CE2 4.27Å; T137-F423 HydrophobicContact CG2-CZ 4.32Å; M140-F423 HydrophobicContact CB-CD1 3.62Å; M140-F423 HydrophobicContact CB-CE1 3.89Å; M140-F423 HydrophobicContact CB-CG 4.48Å; M140-F423 HydrophobicContact CE-CB 4.25Å; M140-F423 HydrophobicContact CE-CD1 3.95Å; M140-F423 HydrophobicContact CE-CD2 3.97Å; M140-F423 HydrophobicContact CE-CE1 4.26Å; M140-F423 HydrophobicContact CE-CE2 4.3Å; M140-F423 HydrophobicContact CE-CG 3.78Å; M140-F423 HydrophobicContact CE-CZ 4.42Å; M140-F423 HydrophobicContact CG-CD1 4.31Å; M140-F423 HydrophobicContact SD-CB 3.65Å; M140-F423 HydrophobicContact SD-CD1 3.86Å; M140-F423 HydrophobicContact SD-CD2 4.47Å; M140-F423 HydrophobicContact SD-CG 3.74Å; L141-F423 HydrophobicContact CD2-CE1 3.8Å; L141-F423 HydrophobicContact CD2-CZ 4.4Å; L141-F423 HydrophobicContact CG-CE1 3.96Å; L141-F423 HydrophobicContact CG-CZ 4.46Å; M413-F423 HydrophobicContact CE-CB 3.71Å; M413-F423 HydrophobicContact CE-CD2 4.32Å; M413-F423 HydrophobicContact CE-CG 4.4Å; M413-F423 HydrophobicContact SD-CB 4.22Å; F423-Y425 HydrophobicContact CE1-CD2 4.39Å; F423-Y425 HydrophobicContact CE2-CD2 4.42Å; F423-Y425 AromaticContact CZ-CD2 3.71Å; F423-Y425 HydrophobicContact CZ-CD2 3.71Å; F423-Y425 HydrophobicContact CZ-CG 4.37Å
424W98.4Very high87Confident11 Ų1159.1 Ų59.14%0.04229%0.294CS..EExtended strand (participates in β ladder)trans-110.6140.9-178.9-62.983.5000109.9Y99 E100 T101 L392 S393 L394 G411 F412 T414 R422Y99-W424 HydrophobicContact CD1-CB 4.41Å; E100-W424 VanDerWaalsContact O-CA 3.31Å; E100-W424 WeakPolarHBondContact O-CA 3.38Å; T101-W424 VanDerWaalsContact OG1-CH2 3.3Å; T101-W424 WeakPolarHBondContact OG1-CH2 3.36Å; T101-W424 WeakPolarHBondContact OG1-CZ2 3.11Å; L392-W424 HydrophobicContact CD1-CZ3 3.9Å; L392-W424 HydrophobicContact CD2-CD2 4.35Å; L392-W424 HydrophobicContact CD2-CE3 3.89Å; L392-W424 HydrophobicContact CD2-CH2 4.33Å; L392-W424 HydrophobicContact CD2-CZ3 3.88Å; L392-W424 HydrophobicContact CG-CH2 4.46Å; L392-W424 HydrophobicContact CG-CZ3 4.15Å; S393-W424 WeakPolarHBondContact O-CH2 3.27Å; L394-W424 HydrophobicContact CB-CZ2 4.23Å; L394-W424 HydrophobicContact CD2-CH2 4.36Å; L394-W424 HydrophobicContact CD2-CZ2 3.73Å; L394-W424 VanDerWaalsContact O-CZ2 3.31Å; L394-W424 WeakPolarHBondContact O-CZ2 3.37Å; G411-W424 CarbonylContact C-O 3.42Å; G411-W424 WeakPolarHBondContact CA-O 3.42Å; F412-W424 HydrophobicContact CD1-CB 4.02Å; F412-W424 HydrophobicContact CD2-CB 3.8Å; F412-W424 AromaticContact CD2-CD1 3.63Å; F412-W424 AromaticContact CD2-CG 3.86Å; F412-W424 HydrophobicContact CD2-CG 3.86Å; F412-W424 HydrophobicContact CE1-CB 3.75Å; F412-W424 HydrophobicContact CE1-CG 4.29Å; F412-W424 HydrophobicContact CE2-CB 3.51Å; F412-W424 AromaticContact CE2-CD1 3.22Å; F412-W424 AromaticContact CE2-CD2 3.94Å; F412-W424 HydrophobicContact CE2-CD2 3.94Å; F412-W424 AromaticContact CE2-CG 3.26Å; F412-W424 HydrophobicContact CE2-CG 3.26Å; F412-W424 AromaticContact CE2-NE1 3.83Å; F412-W424 HydrophobicContact CG-CB 4.03Å; F412-W424 HydrophobicContact CZ-CB 3.47Å; F412-W424 VanDerWaalsContact CZ-CB 3.47Å; F412-W424 AromaticContact CZ-CD1 3.96Å; F412-W424 AromaticContact CZ-CD2 3.95Å; F412-W424 HydrophobicContact CZ-CD2 3.95Å; F412-W424 HydrophobicContact CZ-CE3 4.45Å; F412-W424 AromaticContact CZ-CG 3.51Å; F412-W424 HydrophobicContact CZ-CG 3.51Å; F412-W424 PolarHBondContact N-O 3.37Å; F412-W424 PolarHBondContact O-N 3.26Å; T414-W424 PolarHBondContact OG1-NE1 3.48Å; R422-W424 VanDerWaalsContact O-CD1 3.24Å
425Y96.6Very high86.3Confident42 Ų4262.6 Ų62.617%0.16531%0.312CS..EExtended strand (participates in β ladder)trans-151145.6176.8-156.9-96.5000110.4E100 L141 N409 P410 F423E100-Y425 PolarHBondContact N-O 3.09Å; E100-Y425 PolarHBondContact O-N 2.81Å; L141-Y425 HydrophobicContact CD1-CD1 4.32Å; L141-Y425 HydrophobicContact CD1-CD2 4.29Å; L141-Y425 HydrophobicContact CD1-CE1 4.13Å; L141-Y425 HydrophobicContact CD1-CE2 4.1Å; L141-Y425 HydrophobicContact CD1-CG 4.41Å; L141-Y425 HydrophobicContact CD2-CD1 3.68Å; L141-Y425 HydrophobicContact CD2-CD2 4.09Å; L141-Y425 HydrophobicContact CD2-CE1 4.3Å; L141-Y425 HydrophobicContact CD2-CG 3.58Å; N409-Y425 HydrophobicContact CB-CE2 3.81Å; P410-Y425 HydrophobicContact CG-CE1 4.43Å; P410-Y425 WeakPolarHBondContact O-CA 3.15Å; P410-Y425 WeakPolarHBondContact O-CD2 3.33Å; F423-Y425 HydrophobicContact CE1-CD2 4.39Å; F423-Y425 HydrophobicContact CE2-CD2 4.42Å; F423-Y425 AromaticContact CZ-CD2 3.71Å; F423-Y425 HydrophobicContact CZ-CD2 3.71Å; F423-Y425 HydrophobicContact CZ-CG 4.37Å
426R93.6Very high85.5Confident68 Ų6866.5 Ų66.526%0.25733%0.331SS..  trans-93.8107.7168.8-172.3-93.3-171.3-164.4-5.5109.1P94 E98 Y99 P410P94-R426 HydrophobicContact CB-CB 4.12Å; P94-R426 HydrophobicContact CB-CG 3.62Å; P94-R426 HydrophobicContact CG-CB 4.01Å; P94-R426 HydrophobicContact CG-CG 3.98Å; E98-R426 HydrophobicContact CB-CG 3.97Å; E98-R426 IonicContact OE2-CZ 2.78Å; E98-R426 IonicContact OE2-NE 2.8Å; E98-R426 PolarHBondContact OE2-NE 3.35Å; E98-R426 IonicContact OE2-NH2 2.71Å; Y99-R426 HydrophobicContact CD1-CB 4.39Å; Y99-R426 HydrophobicContact CD2-CB 4.22Å; Y99-R426 HydrophobicContact CE1-CB 4.49Å; Y99-R426 HydrophobicContact CE2-CB 4.28Å; Y99-R426 HydrophobicContact CG-CB 4.26Å; P410-R426 HydrophobicContact CB-CB 4.23Å; P410-R426 PolarHBondContact O-N 3.45Å
427R83.2Confident84.7Confident97 Ų9770.9 Ų70.937%0.36635%0.353SS..  trans-69.2140.5175.2-64.4-170.8-177.4148.3-16.3109.8E100 S144 T429E100-R427 WeakPolarHBondContact OE1-CD 3.23Å; E100-R427 WeakPolarHBondContact OE1-CG 3.48Å; E100-R427 IonicContact OE1-CZ 3.69Å; E100-R427 IonicContact OE1-NE 3.95Å; E100-R427 PolarHBondContact OE1-NE 3.49Å; E100-R427 VanDerWaalsContact OE1-NE 3.17Å; E100-R427 IonicContact OE1-NH1 3.47Å; E100-R427 PolarHBondContact OE1-NH1 2.96Å; E100-R427 IonicContact OE2-NH1 3.79Å; S144-R427 VanDerWaalsContact C-NH2 3.3Å; S144-R427 VanDerWaalsContact CB-NH2 3.28Å; S144-R427 PolarHBondContact O-NH2 3.46Å; S144-R427 PolarHBondContact OG-NH2 3.27Å; R427-T429 PolarHBondContact O-N 2.61Å
428S73.8Confident83.7Confident85 Ų8574.2 Ų74.259%0.59437%0.369SS*.  trans-61.9120167.647.10000108.2T430S428-T430 VanDerWaalsContact C-N 3.27Å; S428-T430 PolarHBondContact O-N 3.13Å
429T56.2Low82.6Confident105 Ų10578.1 Ų78.164%0.64439%0.387SS*.  trans-58.797.2161.939.50000107R427 D431R427-T429 PolarHBondContact O-N 2.61Å; T429-D431 PolarHBondContact O-N 2.89Å
430T46.9Very low81.3Confident125 Ų12575.3 Ų75.377%0.76738%0.383SS*.  trans-72.3102.5162.946.90000105.8S428S428-T430 VanDerWaalsContact C-N 3.27Å; S428-T430 PolarHBondContact O-N 3.13Å
431D31.8Very low79.7Confident228 Ų22873 Ų73100%1.21938%0.383SS*.  trans-63.10162.8-77.3-24.3000110.8T429T429-D431 PolarHBondContact O-N 2.89Å

Retrieved 431 of 431 residues in 124.5 ms (Link to these results)

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