A0A087WNV1_MOUSE Loading...

Arf-GAP domain and FG repeat-containing protein 1

Required for vesicle docking or fusion during acrosome biogenesis. May play a role in RNA trafficking or localization.

AlphaFold DB , UniProt , Accession A0A087WNV1, Species MOUSE (Mus musculus, Mouse), Gene Agfg1, Length 521 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M70.5Confident88Confident220 Ų220116.5 Ų116.5100%1.08462%0.616SS**  0-590-76-175.5-96.100113.6A3 S4 A5M1-A3 VanDerWaalsContact C-N 3.34Å; M1-A3 PolarHBondContact O-N 3.3Å; M1-S4 WeakPolarHBondContact O-CB 3.2Å; M1-S4 PolarHBondContact O-N 3.3Å; M1-A5 PolarHBondContact O-N 2.76Å
2A77.8Confident88.6Confident84 Ų84116.3 Ų116.369%0.69461%0.606SS**Hα-helixtrans-44.1-45.2-170.800000116.7S4 A5 K6A2-S4 VanDerWaalsContact C-N 3.27Å; A2-S4 PolarHBondContact O-N 2.64Å; A2-A5 PolarHBondContact O-N 3.42Å; A2-A5 VanDerWaalsContact O-N 3.17Å; A2-K6 PolarHBondContact O-N 3.34Å
3A84.3Confident89.1Confident73 Ų73108 Ų10860%0.60356%0.562SS**Hα-helixtrans-61.3-30.1178.800000114.3M1 R7M1-A3 VanDerWaalsContact C-N 3.34Å; M1-A3 PolarHBondContact O-N 3.3Å; A3-R7 WeakPolarHBondContact O-CG 3.48Å; A3-R7 PolarHBondContact O-N 3.27Å
4S89.8Confident89.3Confident86 Ų86105 Ų10560%0.60155%0.547SS*.Hα-helixtrans-73.7-42174.7-1780000111.4M1 A2 K6 R7 K8M1-S4 WeakPolarHBondContact O-CB 3.2Å; M1-S4 PolarHBondContact O-N 3.3Å; A2-S4 VanDerWaalsContact C-N 3.27Å; A2-S4 PolarHBondContact O-N 2.64Å; S4-K6 VanDerWaalsContact C-N 3.33Å; S4-K6 PolarHBondContact O-N 2.99Å; S4-R7 PolarHBondContact O-N 2.94Å; S4-K8 PolarHBondContact O-N 3.07Å
5A91.2Very high89.6Confident65 Ų65107 Ų10754%0.53755%0.55SS..Hα-helixtrans-60.4-42.5174.600000111.6M1 A2 K8 Q9M1-A5 PolarHBondContact O-N 2.76Å; A2-A5 PolarHBondContact O-N 3.42Å; A2-A5 VanDerWaalsContact O-N 3.17Å; A5-K8 PolarHBondContact O-N 2.81Å; A5-Q9 PolarHBondContact O-N 3.31Å
6K91Very high90Very high125 Ų125102 Ų10254%0.54352%0.524SS..Hα-helixtrans-57.3-53.3173178.9179.2166.3179.30111.6A2 S4 K8 Q9 E10A2-K6 PolarHBondContact O-N 3.34Å; S4-K6 VanDerWaalsContact C-N 3.33Å; S4-K6 PolarHBondContact O-N 2.99Å; K6-K8 VanDerWaalsContact C-N 3.32Å; K6-K8 PolarHBondContact O-N 3.28Å; K6-Q9 WeakPolarHBondContact O-CA 3.38Å; K6-Q9 WeakPolarHBondContact O-CB 3.5Å; K6-Q9 PolarHBondContact O-N 3.4Å; K6-E10 WeakPolarHBondContact CE-OE1 3.38Å; K6-E10 WeakPolarHBondContact CE-OE2 3.35Å; K6-E10 HydrophobicContact CG-CG 4.29Å; K6-E10 IonicContact NZ-OE1 3.39Å; K6-E10 WeakPolarHBondContact O-CG 3.43Å; K6-E10 PolarHBondContact O-N 3.07Å
7R90.6Very high90.2Very high190 Ų19096.1 Ų96.172%0.71749%0.493SS*.Hα-helixtrans-56.9-43.3179.3-75.4-179.1179.5-179.50.1112.5A3 S4 Q9 E10 E11A3-R7 WeakPolarHBondContact O-CG 3.48Å; A3-R7 PolarHBondContact O-N 3.27Å; S4-R7 PolarHBondContact O-N 2.94Å; R7-Q9 VanDerWaalsContact C-N 3.29Å; R7-Q9 PolarHBondContact O-N 2.77Å; R7-E10 PolarHBondContact O-N 2.79Å; R7-E11 WeakPolarHBondContact O-CB 3.22Å; R7-E11 PolarHBondContact O-N 2.89Å
8K93.5Very high90.4Very high160 Ų160100.7 Ų100.770%0.69650%0.504SS*.Hα-helixtrans-62-34.6176.3-173.9175-178.7177.10112.6S4 A5 K6 K12S4-K8 PolarHBondContact O-N 3.07Å; A5-K8 PolarHBondContact O-N 2.81Å; K6-K8 VanDerWaalsContact C-N 3.32Å; K6-K8 PolarHBondContact O-N 3.28Å; K8-K12 PolarHBondContact O-N 3.07Å; K8-K12 VanDerWaalsContact O-N 3.13Å
9Q93.1Very high90.6Very high97 Ų97100.3 Ų100.345%0.45350%0.503SS..Hα-helixtrans-71.8-43.6173.4-179173.38.400112A5 K6 R7 E11 K12 H13A5-Q9 PolarHBondContact O-N 3.31Å; K6-Q9 WeakPolarHBondContact O-CA 3.38Å; K6-Q9 WeakPolarHBondContact O-CB 3.5Å; K6-Q9 PolarHBondContact O-N 3.4Å; R7-Q9 VanDerWaalsContact C-N 3.29Å; R7-Q9 PolarHBondContact O-N 2.77Å; Q9-E11 VanDerWaalsContact C-N 3.32Å; Q9-E11 PolarHBondContact O-N 2.67Å; Q9-K12 WeakPolarHBondContact O-CB 3.41Å; Q9-K12 PolarHBondContact O-N 3.39Å; Q9-H13 WeakPolarHBondContact CG-NE2 3.32Å; Q9-H13 PolarHBondContact NE2-CE1 3.2Å; Q9-H13 VanDerWaalsContact NE2-CE1 3.34Å; Q9-H13 PolarHBondContact NE2-NE2 2.68Å; Q9-H13 VanDerWaalsContact NE2-NE2 3.12Å; Q9-H13 PolarHBondContact O-CD2 2.91Å; Q9-H13 VanDerWaalsContact O-CD2 3.23Å; Q9-H13 VanDerWaalsContact O-CG 3.31Å; Q9-H13 PolarHBondContact O-N 3.21Å
10E92.6Very high90.8Very high44 Ų4495.9 Ų95.921%0.20648%0.481CS..Hα-helixtrans-60.3-41.6176.6-67.5175132.400111.3K6 R7 H13 L14 T72K6-E10 WeakPolarHBondContact CE-OE1 3.38Å; K6-E10 WeakPolarHBondContact CE-OE2 3.35Å; K6-E10 HydrophobicContact CG-CG 4.29Å; K6-E10 IonicContact NZ-OE1 3.39Å; K6-E10 WeakPolarHBondContact O-CG 3.43Å; K6-E10 PolarHBondContact O-N 3.07Å; R7-E10 PolarHBondContact O-N 2.79Å; E10-H13 PolarHBondContact O-N 2.95Å; E10-L14 WeakPolarHBondContact O-CG 3.32Å; E10-L14 PolarHBondContact O-N 3.46Å; E10-T72 HydrophobicContact CG-CG2 3.96Å; E10-T72 VanDerWaalsContact OE1-CG2 3.31Å; E10-T72 WeakPolarHBondContact OE1-CG2 3.32Å; E10-T72 PolarHBondContact OE1-OG1 3.36Å
11E93.4Very high91Very high137 Ų13793.1 Ų93.164%0.6447%0.469SS*.Hα-helixtrans-61.8-44.1172.7-171-175.5171.900112.3R7 Q9 H13 L14 K15R7-E11 WeakPolarHBondContact O-CB 3.22Å; R7-E11 PolarHBondContact O-N 2.89Å; Q9-E11 VanDerWaalsContact C-N 3.32Å; Q9-E11 PolarHBondContact O-N 2.67Å; E11-H13 VanDerWaalsContact C-N 3.34Å; E11-H13 PolarHBondContact O-N 3.42Å; E11-L14 PolarHBondContact O-N 2.88Å; E11-K15 PolarHBondContact O-N 3.37Å
12K95.2Very high92.1Very high115 Ų11584.2 Ų84.250%0.543%0.433SS..Hα-helixtrans-59.8-43.3174.4-169.8-154.9171.9-1640111.4K8 Q9 K15 M16K8-K12 PolarHBondContact O-N 3.07Å; K8-K12 VanDerWaalsContact O-N 3.13Å; Q9-K12 WeakPolarHBondContact O-CB 3.41Å; Q9-K12 PolarHBondContact O-N 3.39Å; K12-K15 PolarHBondContact O-N 2.93Å; K12-M16 HydrophobicContact CD-CE 4.06Å; K12-M16 HydrophobicContact CG-CE 4.07Å; K12-M16 WeakPolarHBondContact O-CG 3.33Å; K12-M16 PolarHBondContact O-N 3.41Å
13H94.9Very high92.9Very high8 Ų884.3 Ų84.34%0.03742%0.422CS..Hα-helixtrans-63.3-44.4177.1-65.4-179.3000111.4Q9 E10 E11 K15 M16 L17 F73 Q75 I78Q9-H13 WeakPolarHBondContact CG-NE2 3.32Å; Q9-H13 PolarHBondContact NE2-CE1 3.2Å; Q9-H13 VanDerWaalsContact NE2-CE1 3.34Å; Q9-H13 PolarHBondContact NE2-NE2 2.68Å; Q9-H13 VanDerWaalsContact NE2-NE2 3.12Å; Q9-H13 PolarHBondContact O-CD2 2.91Å; Q9-H13 VanDerWaalsContact O-CD2 3.23Å; Q9-H13 VanDerWaalsContact O-CG 3.31Å; Q9-H13 PolarHBondContact O-N 3.21Å; E10-H13 PolarHBondContact O-N 2.95Å; E11-H13 VanDerWaalsContact C-N 3.34Å; E11-H13 PolarHBondContact O-N 3.42Å; H13-K15 VanDerWaalsContact C-N 3.34Å; H13-K15 PolarHBondContact O-N 3.39Å; H13-M16 PolarHBondContact O-N 2.9Å; H13-L17 WeakPolarHBondContact O-CB 3.41Å; H13-L17 PolarHBondContact O-N 2.99Å; H13-F73 PolarHBondContact ND1-O 3.03Å; H13-Q75 PolarHBondContact CE1-N 3.47Å; H13-Q75 VanDerWaalsContact CE1-N 3.26Å; H13-Q75 PolarHBondContact NE2-OE1 3.05Å; H13-I78 HydrophobicContact CB-CD1 4.33Å; H13-I78 HydrophobicContact CB-CG1 3.97Å
14L91.9Very high93.4Very high66 Ų6685.1 Ų85.135%0.34642%0.421SS..Hα-helixtrans-64-36.1176.5-72.5170.5000112.5E10 E11 L17 R18E10-L14 WeakPolarHBondContact O-CG 3.32Å; E10-L14 PolarHBondContact O-N 3.46Å; E11-L14 PolarHBondContact O-N 2.88Å; L14-L17 PolarHBondContact O-N 3.17Å; L14-R18 WeakPolarHBondContact O-CG 3.35Å; L14-R18 PolarHBondContact O-N 2.94Å
15K94.4Very high93.5Very high135 Ų13585.3 Ų85.359%0.58741%0.412SS*.Hα-helixtrans-62.2-54.4172.1-179.5168.8179.61740111.2E11 K12 H13 L17 R18 D19E11-K15 PolarHBondContact O-N 3.37Å; K12-K15 PolarHBondContact O-N 2.93Å; H13-K15 VanDerWaalsContact C-N 3.34Å; H13-K15 PolarHBondContact O-N 3.39Å; K15-L17 PolarHBondContact O-N 3.37Å; K15-L17 VanDerWaalsContact O-N 3.17Å; K15-R18 WeakPolarHBondContact O-CB 3.38Å; K15-R18 PolarHBondContact O-N 3.34Å; K15-D19 PolarHBondContact O-N 3.3Å
16M95.4Very high93.8Very high27 Ų2782.6 Ų82.613%0.13339%0.388CS..Hα-helixtrans-57.3-33.5178.3-68.5-176-65.800112.6K12 H13 M20 I78K12-M16 HydrophobicContact CD-CE 4.06Å; K12-M16 HydrophobicContact CG-CE 4.07Å; K12-M16 WeakPolarHBondContact O-CG 3.33Å; K12-M16 PolarHBondContact O-N 3.41Å; H13-M16 PolarHBondContact O-N 2.9Å; M16-M20 WeakPolarHBondContact O-CG 3.29Å; M16-M20 PolarHBondContact O-N 3.32Å; M16-M20 VanDerWaalsContact O-N 3.11Å; M16-I78 HydrophobicContact CB-CG2 3.84Å; M16-I78 HydrophobicContact CE-CG2 3.96Å; M16-I78 HydrophobicContact SD-CG2 4.29Å
17L94.6Very high94Very high2 Ų284.2 Ų84.21%0.0139%0.391CS..Hα-helixtrans-69.5-41.2174.9-172.858.8000112.7H13 L14 K15 M20 T21 V40 F47 I68 F73 I78 L81H13-L17 WeakPolarHBondContact O-CB 3.41Å; H13-L17 PolarHBondContact O-N 2.99Å; L14-L17 PolarHBondContact O-N 3.17Å; K15-L17 PolarHBondContact O-N 3.37Å; K15-L17 VanDerWaalsContact O-N 3.17Å; L17-M20 HydrophobicContact CD1-CE 3.86Å; L17-M20 PolarHBondContact O-N 2.97Å; L17-T21 PolarHBondContact O-N 3.04Å; L17-T21 PolarHBondContact O-OG1 3.28Å; L17-V40 HydrophobicContact CD1-CG1 4.41Å; L17-F47 HydrophobicContact CD1-CE1 3.9Å; L17-F47 HydrophobicContact CD1-CZ 4.31Å; L17-I68 HydrophobicContact CD2-CB 4.4Å; L17-I68 HydrophobicContact CD2-CG2 3.88Å; L17-I68 HydrophobicContact CG-CG2 4.14Å; L17-F73 HydrophobicContact CD2-CD2 3.67Å; L17-F73 HydrophobicContact CD2-CE2 3.4Å; L17-F73 HydrophobicContact CD2-CZ 4.05Å; L17-I78 HydrophobicContact CB-CD1 4.1Å; L17-I78 HydrophobicContact CD1-CD1 4.5Å; L17-L81 HydrophobicContact CD1-CD1 4.12Å
18R92.6Very high94.2Very high179 Ų17978.9 Ų78.968%0.67537%0.373SS*.Hα-helixtrans-61.6-46.2172.5-70.8173.8-167.9174.25.2111.2L14 K15 M20 T21 G22L14-R18 WeakPolarHBondContact O-CG 3.35Å; L14-R18 PolarHBondContact O-N 2.94Å; K15-R18 WeakPolarHBondContact O-CB 3.38Å; K15-R18 PolarHBondContact O-N 3.34Å; R18-M20 VanDerWaalsContact C-N 3.28Å; R18-M20 PolarHBondContact O-N 3.1Å; R18-T21 WeakPolarHBondContact CA-OG1 3.26Å; R18-T21 PolarHBondContact O-N 2.98Å; R18-T21 VanDerWaalsContact O-N 3.07Å; R18-T21 PolarHBondContact O-OG1 3.04Å; R18-G22 PolarHBondContact O-N 3.34Å
19D94.9Very high94.3Very high92 Ų9271.4 Ų71.449%0.49234%0.341SS..Hα-helixtrans-56.5-44.1178.9-58.4-27.8000110.3K15 G22K15-D19 PolarHBondContact O-N 3.3Å; D19-G22 PolarHBondContact O-N 2.92Å
20M95.2Very high94.5Very high12 Ų1267.7 Ų67.76%0.05932%0.323CS..Hα-helixtrans-62.8-44.2172.7-73.7-172.9-72.200113.7M16 L17 R18 G22 L23 N26 F47 I78 L81 Q82M16-M20 WeakPolarHBondContact O-CG 3.29Å; M16-M20 PolarHBondContact O-N 3.32Å; M16-M20 VanDerWaalsContact O-N 3.11Å; L17-M20 HydrophobicContact CD1-CE 3.86Å; L17-M20 PolarHBondContact O-N 2.97Å; R18-M20 VanDerWaalsContact C-N 3.28Å; R18-M20 PolarHBondContact O-N 3.1Å; M20-G22 PolarHBondContact O-N 3.3Å; M20-L23 WeakPolarHBondContact O-CB 3.46Å; M20-L23 WeakPolarHBondContact O-CG 3.44Å; M20-L23 PolarHBondContact O-N 3.42Å; M20-N26 VanDerWaalsContact O-CB 3.26Å; M20-N26 WeakPolarHBondContact O-CB 3.42Å; M20-N26 PolarHBondContact O-ND2 3.45Å; M20-F47 HydrophobicContact CB-CE1 4.48Å; M20-F47 HydrophobicContact CB-CE2 4.48Å; M20-F47 HydrophobicContact CB-CZ 3.76Å; M20-F47 HydrophobicContact SD-CZ 4.3Å; M20-I78 HydrophobicContact CE-CD1 4.37Å; M20-I78 HydrophobicContact CE-CG2 4.01Å; M20-L81 HydrophobicContact CE-CB 3.76Å; M20-L81 HydrophobicContact CE-CD1 4.42Å; M20-L81 VanDerWaalsContact SD-C 3.55Å; M20-L81 HydrophobicContact SD-CB 3.72Å; M20-Q82 HydrophobicContact CE-CG 4.11Å; M20-Q82 HydrophobicContact CG-CG 4.13Å; M20-Q82 HydrophobicContact SD-CB 4.12Å; M20-Q82 HydrophobicContact SD-CG 3.41Å; M20-Q82 WeakPolarHBondContact SD-CG 3.33Å; M20-Q82 PolarHBondContact SD-N 3Å; M20-Q82 VanDerWaalsContact SD-N 3.39Å
21T94.2Very high94.5Very high39 Ų3965.9 Ų65.924%0.23932%0.315CS..Hα-helixtrans-65.2-20.117656.60000113.3L17 R18 L23 F47 I68L17-T21 PolarHBondContact O-N 3.04Å; L17-T21 PolarHBondContact O-OG1 3.28Å; R18-T21 WeakPolarHBondContact CA-OG1 3.26Å; R18-T21 PolarHBondContact O-N 2.98Å; R18-T21 VanDerWaalsContact O-N 3.07Å; R18-T21 PolarHBondContact O-OG1 3.04Å; T21-L23 VanDerWaalsContact C-N 3.32Å; T21-F47 HydrophobicContact CG2-CD1 3.71Å; T21-F47 HydrophobicContact CG2-CE1 3.58Å; T21-I68 HydrophobicContact CG2-CD1 4.04Å
22G93.6Very high94.5Very high32 Ų3259.7 Ų59.733%0.3329%0.287SS..THydrogen-bonded Turntrans-72.3-20.2175.300000114.4R18 D19 M20 R27R18-G22 PolarHBondContact O-N 3.34Å; D19-G22 PolarHBondContact O-N 2.92Å; M20-G22 PolarHBondContact O-N 3.3Å; G22-R27 VanDerWaalsContact O-CZ 3.28Å; G22-R27 PolarHBondContact O-NE 3.13Å; G22-R27 PolarHBondContact O-NH2 3.44Å
23L94.9Very high94.3Very high87 Ų8758.7 Ų58.746%0.45529%0.287SS..SBendtrans-65.4141.7179-62174.5000111.2M20 T21 H25 N26 R27M20-L23 WeakPolarHBondContact O-CB 3.46Å; M20-L23 WeakPolarHBondContact O-CG 3.44Å; M20-L23 PolarHBondContact O-N 3.42Å; T21-L23 VanDerWaalsContact C-N 3.32Å; L23-H25 VanDerWaalsContact C-N 3.32Å; L23-H25 PolarHBondContact O-N 3.4Å; L23-N26 HydrophobicContact CB-CB 4.38Å; L23-N26 PolarHBondContact O-N 3.45Å; L23-R27 PolarHBondContact O-N 2.9Å
24P93.6Very high94.1Very high89 Ų8962.8 Ų62.858%0.57831%0.306SS*.G310 helixtrans-56.3-43.1-169.821.4-33.2000113.1N26 R27P24-N26 VanDerWaalsContact C-N 3.29Å; P24-N26 PolarHBondContact O-N 2.88Å; P24-R27 PolarHBondContact O-N 3.49Å
25H93.7Very high94.2Very high91 Ų9170.3 Ų70.342%0.42133%0.33SS..G310 helixtrans-67.3-26.4178.3-55.7122.1000113.6L23 N86 E87L23-H25 VanDerWaalsContact C-N 3.32Å; L23-H25 PolarHBondContact O-N 3.4Å; H25-N86 HydrophobicContact CB-CB 4.26Å; H25-N86 VanDerWaalsContact O-CB 3.23Å; H25-N86 WeakPolarHBondContact O-CB 3.35Å; H25-N86 PolarHBondContact O-ND2 2.9Å; H25-E87 HydrophobicContact CB-CB 4Å; H25-E87 IonicContact CE1-OE1 3.03Å; H25-E87 PolarHBondContact CE1-OE1 3.38Å; H25-E87 IonicContact CE1-OE2 3.48Å; H25-E87 PolarHBondContact CE1-OE2 2.97Å; H25-E87 IonicContact CG-OE2 3.34Å; H25-E87 IonicContact ND1-OE1 3.86Å; H25-E87 IonicContact ND1-OE2 3.69Å; H25-E87 PolarHBondContact ND1-OE2 3.17Å
26N96.4Very high94Very high7 Ų766 Ų664%0.03733%0.325CS..G310 helixtrans-92.5-3.9-179.8-63.5-22.8000113.4M20 L23 P24 K28 P37 F47 N86M20-N26 VanDerWaalsContact O-CB 3.26Å; M20-N26 WeakPolarHBondContact O-CB 3.42Å; M20-N26 PolarHBondContact O-ND2 3.45Å; L23-N26 HydrophobicContact CB-CB 4.38Å; L23-N26 PolarHBondContact O-N 3.45Å; P24-N26 VanDerWaalsContact C-N 3.29Å; P24-N26 PolarHBondContact O-N 2.88Å; N26-K28 PolarHBondContact O-N 3.23Å; N26-P37 WeakPolarHBondContact O-CG 3.34Å; N26-F47 HydrophobicContact CB-CD2 3.99Å; N26-F47 HydrophobicContact CB-CE2 4.37Å; N26-F47 HydrophobicContact CB-CG 4.24Å; N26-F47 VanDerWaalsContact CG-CD2 3.49Å; N26-F47 WeakPolarHBondContact OD1-CD2 3.23Å; N26-N86 VanDerWaalsContact OD1-CB 3.32Å; N26-N86 WeakPolarHBondContact OD1-CB 3.39Å; N26-N86 PolarHBondContact OD1-N 3.31Å
27R95.6Very high94Very high159 Ų15965.5 Ų65.560%0.632%0.323SS*.G310 helixtrans-73.7-7.9174.4-69.9178.7-171.2-152.8-0.7113.7G22 L23 P24 R35 G36G22-R27 VanDerWaalsContact O-CZ 3.28Å; G22-R27 PolarHBondContact O-NE 3.13Å; G22-R27 PolarHBondContact O-NH2 3.44Å; L23-R27 PolarHBondContact O-N 2.9Å; P24-R27 PolarHBondContact O-N 3.49Å; R27-R35 WeakPolarHBondContact O-CA 3.44Å; R27-G36 PolarHBondContact O-N 3.17Å
28K95.4Very high94.1Very high78 Ų7868 Ų6834%0.33934%0.339SS..BIsolated β-bridgetrans-125.5155.2-178.9-59.7-171.7-177.6-172.90111N26 D33 Q34 N86N26-K28 PolarHBondContact O-N 3.23Å; K28-D33 VanDerWaalsContact CD-CG 3.44Å; K28-D33 WeakPolarHBondContact CD-O 3.43Å; K28-D33 WeakPolarHBondContact CD-OD1 3.35Å; K28-D33 IonicContact NZ-OD1 2.67Å; K28-D33 PolarHBondContact NZ-OD1 2.91Å; K28-D33 IonicContact NZ-OD2 2.73Å; K28-D33 PolarHBondContact NZ-OD2 3.11Å; K28-Q34 CarbonylContact C-O 3.58Å; K28-Q34 WeakPolarHBondContact CA-O 3.49Å; K28-N86 PolarHBondContact O-ND2 3.45Å
29C95.8Very high94.3Very high3 Ų361.8 Ų61.82%0.0232%0.315CS..  trans-67128172.4179.60000110.9D31 C32 D33 Q34 C49 C52C29-D31 PolarHBondContact O-N 3.37Å; C29-D31 VanDerWaalsContact O-N 3.13Å; C29-C32 VanDerWaalsContact CB-SG 3.53Å; C29-C32 PolarHBondContact SG-SG 3.34Å; C29-D33 WeakPolarHBondContact O-CA 3.39Å; C29-D33 PolarHBondContact O-N 3.3Å; C29-Q34 PolarHBondContact N-O 3.24Å; C29-C49 HydrophobicContact CB-CB 4.1Å; C29-C49 PolarHBondContact SG-N 3.26Å; C29-C52 VanDerWaalsContact SG-SG 3.69Å
30F95.8Very high94.5Very high19 Ų1957.4 Ų57.48%0.08329%0.292CS..THydrogen-bonded Turntrans-62.9-18.5-179.6-175-116.3000115.2F47 V48 N86 C89 K90 W93 L94 K120 Y121F30-F47 WeakPolarHBondContact CB-O 3.49Å; F30-F47 PolarHBondContact N-O 3.07Å; F30-V48 HydrophobicContact CB-CG1 4.21Å; F30-N86 HydrophobicContact CD2-CB 4.02Å; F30-C89 HydrophobicContact CD1-CB 4.32Å; F30-C89 HydrophobicContact CD2-CB 4.16Å; F30-C89 HydrophobicContact CE1-CB 3.84Å; F30-C89 HydrophobicContact CE2-CB 3.7Å; F30-C89 HydrophobicContact CG-CB 4.48Å; F30-C89 HydrophobicContact CZ-CB 3.54Å; F30-C89 VanDerWaalsContact CZ-O 3.22Å; F30-C89 WeakPolarHBondContact CZ-O 3.23Å; F30-K90 HydrophobicContact CE2-CB 4.06Å; F30-W93 HydrophobicContact CE1-CB 4.21Å; F30-W93 HydrophobicContact CE1-CG 4.48Å; F30-W93 HydrophobicContact CZ-CB 4.09Å; F30-L94 HydrophobicContact CE2-CD1 4.18Å; F30-L94 HydrophobicContact CZ-CD1 4.16Å; F30-L94 HydrophobicContact CZ-CG 4.46Å; F30-K120 VanDerWaalsContact CE1-CE 3.46Å; F30-K120 PolarHBondContact O-NZ 3.06Å; F30-Y121 VanDerWaalsContact CD1-OH 3.23Å; F30-Y121 WeakPolarHBondContact CD1-OH 3.47Å; F30-Y121 VanDerWaalsContact CE1-OH 3.25Å; F30-Y121 WeakPolarHBondContact CE1-OH 3.41Å
31D93.6Very high94.6Very high6 Ų656.8 Ų56.83%0.03229%0.289CS..THydrogen-bonded Turntrans-111-18.5-175.4-63-50.5000114.3C29 V48 C52 F107 L117 K120 Y121C29-D31 PolarHBondContact O-N 3.37Å; C29-D31 VanDerWaalsContact O-N 3.13Å; D31-V48 WeakPolarHBondContact OD2-CG1 3.49Å; D31-C52 HydrophobicContact CB-CB 4.14Å; D31-F107 WeakPolarHBondContact O-CE1 3.26Å; D31-L117 HydrophobicContact CB-CD2 3.81Å; D31-K120 IonicContact OD1-NZ 2.66Å; D31-K120 PolarHBondContact OD1-NZ 2.88Å; D31-Y121 WeakPolarHBondContact OD1-CE2 3.49Å; D31-Y121 PolarHBondContact OD1-OH 3.12Å
32C91.7Very high94.7Very high7 Ų755.8 Ų55.85%0.04728%0.282CS..THydrogen-bonded Turntrans-137.47-179.571.60000116.1C29 Q34 F107C29-C32 VanDerWaalsContact CB-SG 3.53Å; C29-C32 PolarHBondContact SG-SG 3.34Å; C32-Q34 PolarHBondContact O-N 3.22Å; C32-F107 VanDerWaalsContact CA-CE1 3.48Å; C32-F107 HydrophobicContact CB-CB 4.13Å; C32-F107 HydrophobicContact CB-CD1 3.29Å; C32-F107 HydrophobicContact CB-CD2 4.09Å; C32-F107 HydrophobicContact CB-CE1 3.64Å; C32-F107 HydrophobicContact CB-CE2 4.35Å; C32-F107 HydrophobicContact CB-CG 3.57Å; C32-F107 HydrophobicContact CB-CZ 4.16Å
33D91.2Very high94.9Very high94 Ų9457.6 Ų57.650%0.50329%0.286SS..  trans57.9-2.5179.4-158.567.8000115.8K28 C29 R35K28-D33 VanDerWaalsContact CD-CG 3.44Å; K28-D33 WeakPolarHBondContact CD-O 3.43Å; K28-D33 WeakPolarHBondContact CD-OD1 3.35Å; K28-D33 IonicContact NZ-OD1 2.67Å; K28-D33 PolarHBondContact NZ-OD1 2.91Å; K28-D33 IonicContact NZ-OD2 2.73Å; K28-D33 PolarHBondContact NZ-OD2 3.11Å; C29-D33 WeakPolarHBondContact O-CA 3.39Å; C29-D33 PolarHBondContact O-N 3.3Å; D33-R35 PolarHBondContact O-N 2.78Å
34Q91.3Very high94.9Very high95 Ų9553.8 Ų53.844%0.44427%0.267SS..  trans-59.7137175.4-67.6179.2-300111.3K28 C29 C32K28-Q34 CarbonylContact C-O 3.58Å; K28-Q34 WeakPolarHBondContact CA-O 3.49Å; C29-Q34 PolarHBondContact N-O 3.24Å; C32-Q34 PolarHBondContact O-N 3.22Å
35R93.4Very high95Very high223 Ų22349.6 Ų49.684%0.84224%0.24SC*.BIsolated β-bridgetrans-66.2146.6-178.8-65.3-176.6177-153.6-0.2111.8R27 D33R27-R35 WeakPolarHBondContact O-CA 3.44Å; D33-R35 PolarHBondContact O-N 2.78Å
36G91.2Very high95.2Very high46 Ų4645.2 Ų45.247%0.47422%0.219SC..  trans75.667.3173.300000114R27 T38R27-G36 PolarHBondContact O-N 3.17Å; G36-T38 PolarHBondContact O-N 3.03Å
37P95.8Very high95.3Very high16 Ų1644.9 Ų44.910%0.10422%0.218CC..  trans-61.2136.2169.126.3-31.9000111N26 F47 V48N26-P37 WeakPolarHBondContact O-CG 3.34Å; P37-F47 HydrophobicContact CB-CB 3.9Å; P37-F47 HydrophobicContact CG-CB 3.78Å; P37-V48 CarbonylContact C-O 3.54Å; P37-V48 WeakPolarHBondContact CA-O 3.41Å; P37-V48 VanDerWaalsContact CB-C 3.49Å; P37-V48 WeakPolarHBondContact CB-O 3.36Å
38T96.5Very high95.4Very high55 Ų5537.3 Ų37.334%0.33719%0.189SC..  trans-110.9-10.8-174.742.80000112.7G36 V48 T50 I68G36-T38 PolarHBondContact O-N 3.03Å; T38-V48 PolarHBondContact N-O 3.27Å; T38-T50 PolarHBondContact OG1-N 3.38Å; T38-T50 VanDerWaalsContact OG1-N 3.08Å; T38-T50 PolarHBondContact OG1-OG1 3.06Å; T38-I68 WeakPolarHBondContact O-CB 3.27Å; T38-I68 PolarHBondContact O-N 2.97Å
39Y97.6Very high95.4Very high47 Ų4734.1 Ų34.118%0.18418%0.177CC..EExtended strand (participates in β ladder)trans-129.9158.1-179.4-70.6-105.1000110.6V48 T50 K66Y39-V48 PolarHBondContact N-O 3.14Å; Y39-V48 PolarHBondContact O-N 3.44Å; Y39-V48 VanDerWaalsContact O-O 3.09Å; Y39-T50 HydrophobicContact CE2-CG2 3.84Å; Y39-K66 CarbonylContact C-O 3.55Å; Y39-K66 WeakPolarHBondContact CA-O 3.32Å; Y39-K66 WeakPolarHBondContact CB-O 3.4Å; Y39-K66 VanDerWaalsContact CD1-C 3.48Å; Y39-K66 WeakPolarHBondContact CD1-O 3.08Å
40V97.6Very high95.4Very high0 Ų037.9 Ų37.90%020%0.199CC..EExtended strand (participates in β ladder)trans-115.9139.9166.5-70.70000110.2L17 M42 S46 F47 V65 K66 I68 F73 L81L17-V40 HydrophobicContact CD1-CG1 4.41Å; V40-M42 HydrophobicContact CG2-SD 3.82Å; V40-S46 CarbonylContact C-O 3.17Å; V40-S46 VanDerWaalsContact CA-O 3.31Å; V40-S46 WeakPolarHBondContact CA-O 3.44Å; V40-F47 HydrophobicContact CG1-CD1 3.43Å; V40-F47 VanDerWaalsContact CG1-CD1 3.43Å; V40-F47 HydrophobicContact CG1-CE1 3.44Å; V40-F47 VanDerWaalsContact CG1-CE1 3.44Å; V40-F47 HydrophobicContact CG1-CG 4.08Å; V40-F47 HydrophobicContact CG1-CZ 4.1Å; V40-V65 CarbonylContact O-C 3.52Å; V40-V65 VanDerWaalsContact O-CA 3.27Å; V40-V65 WeakPolarHBondContact O-CA 3.41Å; V40-K66 HydrophobicContact CG2-CB 4.07Å; V40-K66 PolarHBondContact N-O 3.33Å; V40-K66 PolarHBondContact O-N 3.41Å; V40-I68 HydrophobicContact CG1-CD1 4.17Å; V40-I68 HydrophobicContact CG1-CG1 3.99Å; V40-F73 HydrophobicContact CG2-CE1 3.43Å; V40-F73 VanDerWaalsContact CG2-CE1 3.43Å; V40-F73 HydrophobicContact CG2-CZ 3.6Å; V40-L81 HydrophobicContact CB-CD1 4.3Å; V40-L81 HydrophobicContact CB-CD2 3.99Å; V40-L81 HydrophobicContact CG1-CD1 4.15Å; V40-L81 HydrophobicContact CG1-CD2 4.08Å; V40-L81 HydrophobicContact CG2-CD1 4.14Å
41N97.8Very high95.3Very high0 Ų040.4 Ų40.40%022%0.219CC..EExtended strand (participates in β ladder)trans-92.4101.4173.3179.90.4000109.8T43 V44 G45 S46 L56 H63 V65N41-T43 PolarHBondContact O-N 3Å; N41-T43 WeakPolarHBondContact OD1-CB 3.31Å; N41-T43 PolarHBondContact OD1-N 3.19Å; N41-V44 HydrophobicContact CB-CG2 4.18Å; N41-V44 WeakPolarHBondContact ND2-CG2 3.47Å; N41-V44 PolarHBondContact O-N 3.27Å; N41-G45 WeakPolarHBondContact O-CA 3.35Å; N41-G45 PolarHBondContact O-N 2.97Å; N41-S46 PolarHBondContact N-O 3.17Å; N41-L56 HydrophobicContact CB-CD1 4.42Å; N41-H63 PolarHBondContact ND2-ND1 3.23Å; N41-V65 HydrophobicContact CB-CG1 4.09Å
42M97.3Very high95.4Very high17 Ų1740.2 Ų40.28%0.08422%0.219CC..THydrogen-bonded Turntrans-70.5-9.4-179.8-56.9-55.9-45.800113.8V40 R64 K66 F73 E77 F80 L81V40-M42 HydrophobicContact CG2-SD 3.82Å; M42-R64 HydrophobicContact CB-CB 4.31Å; M42-R64 HydrophobicContact CB-CG 4.18Å; M42-R64 VanDerWaalsContact CB-O 3.23Å; M42-R64 WeakPolarHBondContact CB-O 3.32Å; M42-R64 PolarHBondContact N-O 3.38Å; M42-K66 HydrophobicContact CG-CB 4.5Å; M42-K66 HydrophobicContact CG-CD 3.92Å; M42-K66 HydrophobicContact CG-CG 3.99Å; M42-K66 HydrophobicContact SD-CD 4.26Å; M42-F73 HydrophobicContact SD-CD1 4.41Å; M42-F73 HydrophobicContact SD-CE1 4.07Å; M42-E77 HydrophobicContact CE-CB 3.64Å; M42-E77 HydrophobicContact CE-CG 3.76Å; M42-F80 HydrophobicContact CE-CD1 3.79Å; M42-F80 HydrophobicContact CE-CE1 4.35Å; M42-F80 WeakPolarHBondContact O-CE1 3.31Å; M42-L81 HydrophobicContact CE-CG 4.41Å; M42-L81 HydrophobicContact SD-CD1 4.21Å; M42-L81 HydrophobicContact SD-CD2 4.48Å; M42-L81 HydrophobicContact SD-CG 4.46Å
43T96.2Very high95.6Very high70 Ų7040.2 Ų40.243%0.42922%0.218SC..THydrogen-bonded Turntrans-79.1-29.9174.6-59.20000112N41 R64N41-T43 PolarHBondContact O-N 3Å; N41-T43 WeakPolarHBondContact OD1-CB 3.31Å; N41-T43 PolarHBondContact OD1-N 3.19Å; T43-R64 PolarHBondContact OG1-N 3.43Å
44V95.6Very high95.8Very high8 Ų837.7 Ų37.75%0.04822%0.215CC..THydrogen-bonded Turntrans-126.4-13.8-174.6-46.80000115.1N41 S46 C89 W93 Y121N41-V44 HydrophobicContact CB-CG2 4.18Å; N41-V44 WeakPolarHBondContact ND2-CG2 3.47Å; N41-V44 PolarHBondContact O-N 3.27Å; V44-S46 VanDerWaalsContact CG2-OG 3.23Å; V44-S46 WeakPolarHBondContact CG2-OG 3.44Å; V44-C89 PolarHBondContact O-SG 2.85Å; V44-W93 HydrophobicContact CB-CZ2 4.33Å; V44-W93 HydrophobicContact CG1-CZ2 3.74Å; V44-Y121 HydrophobicContact CG1-CD1 4.39Å; V44-Y121 HydrophobicContact CG1-CE1 4.09Å
45G96.6Very high96Very high0 Ų034.2 Ų34.20%020%0.201CC..THydrogen-bonded Turntrans88.716.9179.500000115.9N41 G85N41-G45 WeakPolarHBondContact O-CA 3.35Å; N41-G45 PolarHBondContact O-N 2.97Å; G45-G85 WeakPolarHBondContact O-CA 2.96Å; G45-G85 PolarHBondContact O-N 3.37Å
46S97.4Very high96.1Very high0 Ų023.6 Ų23.60%016%0.161CC..EExtended strand (participates in β ladder)trans-101.6163-176.1670000114.6V40 N41 V44 N86V40-S46 CarbonylContact C-O 3.17Å; V40-S46 VanDerWaalsContact CA-O 3.31Å; V40-S46 WeakPolarHBondContact CA-O 3.44Å; N41-S46 PolarHBondContact N-O 3.17Å; V44-S46 VanDerWaalsContact CG2-OG 3.23Å; V44-S46 WeakPolarHBondContact CG2-OG 3.44Å; S46-N86 WeakPolarHBondContact CA-OD1 3.49Å; S46-N86 WeakPolarHBondContact CB-OD1 3.41Å
47F97.9Very high96.3Very high0 Ų028.3 Ų28.30%016%0.164CC..EExtended strand (participates in β ladder)trans-105.3125.5176.7-65.3-98.4000110.2L17 M20 T21 N26 F30 P37 V40 I68 N86L17-F47 HydrophobicContact CD1-CE1 3.9Å; L17-F47 HydrophobicContact CD1-CZ 4.31Å; M20-F47 HydrophobicContact CB-CE1 4.48Å; M20-F47 HydrophobicContact CB-CE2 4.48Å; M20-F47 HydrophobicContact CB-CZ 3.76Å; M20-F47 HydrophobicContact SD-CZ 4.3Å; T21-F47 HydrophobicContact CG2-CD1 3.71Å; T21-F47 HydrophobicContact CG2-CE1 3.58Å; N26-F47 HydrophobicContact CB-CD2 3.99Å; N26-F47 HydrophobicContact CB-CE2 4.37Å; N26-F47 HydrophobicContact CB-CG 4.24Å; N26-F47 VanDerWaalsContact CG-CD2 3.49Å; N26-F47 WeakPolarHBondContact OD1-CD2 3.23Å; F30-F47 WeakPolarHBondContact CB-O 3.49Å; F30-F47 PolarHBondContact N-O 3.07Å; P37-F47 HydrophobicContact CB-CB 3.9Å; P37-F47 HydrophobicContact CG-CB 3.78Å; V40-F47 HydrophobicContact CG1-CD1 3.43Å; V40-F47 VanDerWaalsContact CG1-CD1 3.43Å; V40-F47 HydrophobicContact CG1-CE1 3.44Å; V40-F47 VanDerWaalsContact CG1-CE1 3.44Å; V40-F47 HydrophobicContact CG1-CG 4.08Å; V40-F47 HydrophobicContact CG1-CZ 4.1Å; F47-I68 HydrophobicContact CD1-CD1 3.98Å; F47-I68 HydrophobicContact CE1-CD1 4.48Å; F47-N86 PolarHBondContact N-OD1 2.87Å; F47-N86 PolarHBondContact O-ND2 3.19Å
48V97.4Very high96.2Very high0 Ų029.5 Ų29.50%018%0.179CC..EExtended strand (participates in β ladder)trans-136.4155.6-170.6-59.70000112.7F30 D31 P37 T38 Y39 C52 L56F30-V48 HydrophobicContact CB-CG1 4.21Å; D31-V48 WeakPolarHBondContact OD2-CG1 3.49Å; P37-V48 CarbonylContact C-O 3.54Å; P37-V48 WeakPolarHBondContact CA-O 3.41Å; P37-V48 VanDerWaalsContact CB-C 3.49Å; P37-V48 WeakPolarHBondContact CB-O 3.36Å; T38-V48 PolarHBondContact N-O 3.27Å; Y39-V48 PolarHBondContact N-O 3.14Å; Y39-V48 PolarHBondContact O-N 3.44Å; Y39-V48 VanDerWaalsContact O-O 3.09Å; V48-C52 HydrophobicContact CB-CB 4.34Å; V48-L56 HydrophobicContact CB-CD1 4.48Å; V48-L56 HydrophobicContact CG1-CD1 4.11Å; V48-L56 HydrophobicContact CG2-CD1 4.12Å
49C96.3Very high96.1Very high11 Ų1127.2 Ų27.27%0.07417%0.165CC..  trans-80.3167.3175.275.70000112.1C29 S51 C52 S53C29-C49 HydrophobicContact CB-CB 4.1Å; C29-C49 PolarHBondContact SG-N 3.26Å; C49-S51 VanDerWaalsContact C-N 3.3Å; C49-S51 PolarHBondContact O-N 3.11Å; C49-C52 PolarHBondContact O-N 3.26Å; C49-S53 WeakPolarHBondContact O-CB 3.36Å; C49-S53 PolarHBondContact O-N 3.21Å
50T95.7Very high95.9Very high81 Ų8131.4 Ų31.450%0.49719%0.191SC..Hα-helixtrans-53-44179.7-47.80000112.7T38 Y39 S53 G54T38-T50 PolarHBondContact OG1-N 3.38Å; T38-T50 VanDerWaalsContact OG1-N 3.08Å; T38-T50 PolarHBondContact OG1-OG1 3.06Å; Y39-T50 HydrophobicContact CE2-CG2 3.84Å; T50-S53 WeakPolarHBondContact O-CB 3.46Å; T50-S53 PolarHBondContact O-N 3.25Å; T50-S53 PolarHBondContact O-OG 3.4Å; T50-G54 PolarHBondContact O-N 3.48Å
51S94.2Very high95.7Very high72 Ų7236 Ų3650%0.50322%0.221SC..Hα-helixtrans-61.7-55.8-179.7-178.50000111.9C49 S53 G54 S55C49-S51 VanDerWaalsContact C-N 3.3Å; C49-S51 PolarHBondContact O-N 3.11Å; S51-S53 PolarHBondContact O-N 3.34Å; S51-G54 WeakPolarHBondContact O-CA 3.49Å; S51-G54 PolarHBondContact O-N 3.34Å; S51-S55 PolarHBondContact O-N 2.73Å
52C95.2Very high95.6Very high3 Ų340 Ų402%0.0225%0.246CC..Hα-helixtrans-59.9-34.9177-63.40000112C29 D31 V48 C49 G54 S55 L56C29-C52 VanDerWaalsContact SG-SG 3.69Å; D31-C52 HydrophobicContact CB-CB 4.14Å; V48-C52 HydrophobicContact CB-CB 4.34Å; C49-C52 PolarHBondContact O-N 3.26Å; C52-G54 PolarHBondContact O-N 3.12Å; C52-S55 PolarHBondContact O-N 3.42Å; C52-L56 VanDerWaalsContact O-CB 3.23Å; C52-L56 WeakPolarHBondContact O-CB 3.33Å; C52-L56 WeakPolarHBondContact O-CG 2.88Å; C52-L56 PolarHBondContact O-N 2.86Å
53S95.9Very high95.6Very high6 Ų640.1 Ų40.14%0.04225%0.246CC..Hα-helixtrans-60.9-28.4174.289.70000113.4C49 T50 S51 R57 V65C49-S53 WeakPolarHBondContact O-CB 3.36Å; C49-S53 PolarHBondContact O-N 3.21Å; T50-S53 WeakPolarHBondContact O-CB 3.46Å; T50-S53 PolarHBondContact O-N 3.25Å; T50-S53 PolarHBondContact O-OG 3.4Å; S51-S53 PolarHBondContact O-N 3.34Å; S53-R57 WeakPolarHBondContact O-CD 3.38Å; S53-R57 WeakPolarHBondContact O-CG 3.39Å; S53-V65 WeakPolarHBondContact O-CG2 3.23Å
54G94.9Very high95.6Very high41 Ų4143 Ų4342%0.42325%0.249SC..Hα-helixtrans-70.7-56170.600000111.6T50 S51 C52 L56 R57 G58T50-G54 PolarHBondContact O-N 3.48Å; S51-G54 WeakPolarHBondContact O-CA 3.49Å; S51-G54 PolarHBondContact O-N 3.34Å; C52-G54 PolarHBondContact O-N 3.12Å; G54-L56 VanDerWaalsContact C-N 3.27Å; G54-L56 PolarHBondContact O-N 2.96Å; G54-R57 WeakPolarHBondContact O-CB 3.31Å; G54-R57 PolarHBondContact O-N 3.07Å; G54-G58 PolarHBondContact O-N 3.11Å
55S95.4Very high95.7Very high22 Ų2243.2 Ų43.215%0.15425%0.251CS..Hα-helixtrans-59.5-36.3-179-52.10000113S51 C52 R57 G58S51-S55 PolarHBondContact O-N 2.73Å; C52-S55 PolarHBondContact O-N 3.42Å; S55-R57 VanDerWaalsContact C-N 3.27Å; S55-R57 PolarHBondContact O-N 2.93Å; S55-G58 WeakPolarHBondContact O-CA 3.43Å; S55-G58 PolarHBondContact O-N 3.21Å
56L95.7Very high95.8Very high0 Ų044.8 Ų44.80%026%0.257CS..Hα-helixtrans-62.6-26.8174.7-77.7177.2000114N41 V48 C52 G54 G58 L59 H63 V65 L117 Y121N41-L56 HydrophobicContact CB-CD1 4.42Å; V48-L56 HydrophobicContact CB-CD1 4.48Å; V48-L56 HydrophobicContact CG1-CD1 4.11Å; V48-L56 HydrophobicContact CG2-CD1 4.12Å; C52-L56 VanDerWaalsContact O-CB 3.23Å; C52-L56 WeakPolarHBondContact O-CB 3.33Å; C52-L56 WeakPolarHBondContact O-CG 2.88Å; C52-L56 PolarHBondContact O-N 2.86Å; G54-L56 VanDerWaalsContact C-N 3.27Å; G54-L56 PolarHBondContact O-N 2.96Å; L56-G58 VanDerWaalsContact C-N 3.32Å; L56-L59 HydrophobicContact CD2-CD1 3.81Å; L56-H63 HydrophobicContact CB-CB 4.13Å; L56-H63 HydrophobicContact CD2-CB 4.47Å; L56-H63 PolarHBondContact O-N 2.74Å; L56-V65 HydrophobicContact CB-CG1 4.18Å; L56-V65 HydrophobicContact CD1-CG1 4Å; L56-L117 HydrophobicContact CD2-CD2 3.87Å; L56-L117 HydrophobicContact CG-CD2 4.48Å; L56-Y121 HydrophobicContact CD2-CD2 4.07Å; L56-Y121 HydrophobicContact CD2-CE2 3.74Å
57R95.9Very high95.7Very high146 Ų14645.2 Ų45.255%0.55126%0.261SS*.Hα-helixtrans-79.6-15.8171.9-66.3167.2177.6-152-6112.7S53 G54 S55 P62 V65S53-R57 WeakPolarHBondContact O-CD 3.38Å; S53-R57 WeakPolarHBondContact O-CG 3.39Å; G54-R57 WeakPolarHBondContact O-CB 3.31Å; G54-R57 PolarHBondContact O-N 3.07Å; S55-R57 VanDerWaalsContact C-N 3.27Å; S55-R57 PolarHBondContact O-N 2.93Å; R57-P62 WeakPolarHBondContact O-CB 3.35Å; R57-V65 HydrophobicContact CG-CG2 3.92Å; R57-V65 PolarHBondContact NH2-O 2.93Å
58G93.1Very high95.6Very high40 Ų4046.6 Ų46.641%0.41227%0.268SS..THydrogen-bonded Turntrans-94.28.3176.900000114.6G54 S55 L56 K114G54-G58 PolarHBondContact O-N 3.11Å; S55-G58 WeakPolarHBondContact O-CA 3.43Å; S55-G58 PolarHBondContact O-N 3.21Å; L56-G58 VanDerWaalsContact C-N 3.32Å; G58-K114 WeakPolarHBondContact O-CE 3.47Å
59L94.3Very high95.3Very high8 Ų851.4 Ų51.44%0.04230%0.302CS..SBendtrans-83.9163.3168.2-60.6-179.6000111L56 P61 P62 L117 Q118 Y121 E122L56-L59 HydrophobicContact CD2-CD1 3.81Å; L59-P61 CarbonylContact O-C 3.02Å; L59-P62 VanDerWaalsContact O-CA 3.28Å; L59-P62 WeakPolarHBondContact O-CA 3.38Å; L59-L117 HydrophobicContact CD1-CB 4.36Å; L59-L117 HydrophobicContact CD2-CB 3.97Å; L59-Q118 HydrophobicContact CD2-CB 4.48Å; L59-Q118 HydrophobicContact CD2-CG 3.57Å; L59-Y121 HydrophobicContact CD1-CD2 4.01Å; L59-Y121 HydrophobicContact CD1-CG 4.45Å; L59-E122 VanDerWaalsContact CA-OE1 3.29Å; L59-E122 WeakPolarHBondContact CA-OE1 3.37Å; L59-E122 WeakPolarHBondContact CB-OE1 3.49Å
60N92.9Very high95.2Very high135 Ų13558.4 Ų58.472%0.72234%0.335SS*.SBendtrans-127109.3174.1-172.325.3000111.4E122N60-E122 PolarHBondContact N-OE1 3.43Å
61P94.6Very high95.1Very high97 Ų9756.4 Ų56.463%0.6332%0.323SS*.SBendcis-73149.6230.6-35.9000113.5L59L59-P61 CarbonylContact O-C 3.02Å
62P95.5Very high95.1Very high82 Ų8257.1 Ų57.153%0.53232%0.324SS..PPolyproline II helixtrans-70.7135.6-177.228.5-35.7000112.1R57 L59R57-P62 WeakPolarHBondContact O-CB 3.35Å; L59-P62 VanDerWaalsContact O-CA 3.28Å; L59-P62 WeakPolarHBondContact O-CA 3.38Å
63H97.2Very high95.2Very high20 Ų2057.3 Ų57.39%0.09333%0.325CS..PPolyproline II helixtrans-78.5136.9-179-78-171.9000112.8N41 L56 V65 Y121N41-H63 PolarHBondContact ND2-ND1 3.23Å; L56-H63 HydrophobicContact CB-CB 4.13Å; L56-H63 HydrophobicContact CD2-CB 4.47Å; L56-H63 PolarHBondContact O-N 2.74Å; H63-V65 PolarHBondContact O-N 3.15Å; H63-Y121 AromaticContact CE1-CD1 3.6Å; H63-Y121 AromaticContact CE1-CG 3.56Å
64R97Very high95.2Very high131 Ų13160.2 Ų60.249%0.49434%0.342SS..  trans-81.383.7-174.4-175.8179.7174.2-110.2-4.9111.1M42 T43 E77M42-R64 HydrophobicContact CB-CB 4.31Å; M42-R64 HydrophobicContact CB-CG 4.18Å; M42-R64 VanDerWaalsContact CB-O 3.23Å; M42-R64 WeakPolarHBondContact CB-O 3.32Å; M42-R64 PolarHBondContact N-O 3.38Å; T43-R64 PolarHBondContact OG1-N 3.43Å; R64-E77 IonicContact CZ-OE1 2.64Å; R64-E77 IonicContact NH1-OE1 3.59Å; R64-E77 PolarHBondContact NH1-OE1 3.18Å; R64-E77 IonicContact NH2-OE1 2.72Å; R64-E77 PolarHBondContact NH2-OE1 3.29Å
65V97.6Very high95.2Very high12 Ų1260.6 Ų60.67%0.07333%0.333CS..EExtended strand (participates in β ladder)trans-93.9133.3-178.9-56.70000113.9V40 N41 S53 L56 R57 H63V40-V65 CarbonylContact O-C 3.52Å; V40-V65 VanDerWaalsContact O-CA 3.27Å; V40-V65 WeakPolarHBondContact O-CA 3.41Å; N41-V65 HydrophobicContact CB-CG1 4.09Å; S53-V65 WeakPolarHBondContact O-CG2 3.23Å; L56-V65 HydrophobicContact CB-CG1 4.18Å; L56-V65 HydrophobicContact CD1-CG1 4Å; R57-V65 HydrophobicContact CG-CG2 3.92Å; R57-V65 PolarHBondContact NH2-O 2.93Å; H63-V65 PolarHBondContact O-N 3.15Å
66K97Very high95.2Very high33 Ų3367 Ų6714%0.14336%0.36CS..EExtended strand (participates in β ladder)trans-116.5145.8178-73.6-173160.9-160.40111.4Y39 V40 M42 T71 T72 F73 E77Y39-K66 CarbonylContact C-O 3.55Å; Y39-K66 WeakPolarHBondContact CA-O 3.32Å; Y39-K66 WeakPolarHBondContact CB-O 3.4Å; Y39-K66 VanDerWaalsContact CD1-C 3.48Å; Y39-K66 WeakPolarHBondContact CD1-O 3.08Å; V40-K66 HydrophobicContact CG2-CB 4.07Å; V40-K66 PolarHBondContact N-O 3.33Å; V40-K66 PolarHBondContact O-N 3.41Å; M42-K66 HydrophobicContact CG-CB 4.5Å; M42-K66 HydrophobicContact CG-CD 3.92Å; M42-K66 HydrophobicContact CG-CG 3.99Å; M42-K66 HydrophobicContact SD-CD 4.26Å; K66-T71 HydrophobicContact CB-CG2 4.24Å; K66-T71 HydrophobicContact CD-CG2 3.77Å; K66-T71 HydrophobicContact CG-CG2 4.04Å; K66-T72 PolarHBondContact NZ-O 3Å; K66-F73 HydrophobicContact CB-CE1 3.77Å; K66-F73 HydrophobicContact CB-CZ 3.82Å; K66-F73 HydrophobicContact CD-CD1 3.91Å; K66-F73 HydrophobicContact CD-CE1 3.47Å; K66-F73 VanDerWaalsContact CD-CE1 3.47Å; K66-F73 HydrophobicContact CD-CZ 4.17Å; K66-F73 HydrophobicContact CG-CE1 4.26Å; K66-E77 WeakPolarHBondContact CE-OE1 3.47Å; K66-E77 IonicContact NZ-OE1 2.88Å; K66-E77 PolarHBondContact NZ-OE1 2.94Å; K66-E77 IonicContact NZ-OE2 2.69Å; K66-E77 PolarHBondContact NZ-OE2 2.9Å
67S96.6Very high95.3Very high10 Ų1067.8 Ų67.87%0.0736%0.364CS..EExtended strand (participates in β ladder)trans-77.1135173.2164.50000110.9S69 M70 T71S67-S69 PolarHBondContact OG-N 3.27Å; S67-S69 PolarHBondContact OG-OG 3.39Å; S67-M70 PolarHBondContact OG-N 3.39Å; S67-T71 PolarHBondContact N-OG1 3.42Å; S67-T71 VanDerWaalsContact O-CB 3.26Å; S67-T71 WeakPolarHBondContact O-CB 3.37Å; S67-T71 PolarHBondContact O-N 3.28Å; S67-T71 PolarHBondContact O-OG1 3.19Å
68I95.2Very high95.3Very high28 Ų2860.9 Ų60.914%0.14434%0.338CS..THydrogen-bonded Turntrans-67-35.6-179.9-69.2169.9000111.8L17 T21 T38 V40 F47L17-I68 HydrophobicContact CD2-CB 4.4Å; L17-I68 HydrophobicContact CD2-CG2 3.88Å; L17-I68 HydrophobicContact CG-CG2 4.14Å; T21-I68 HydrophobicContact CG2-CD1 4.04Å; T38-I68 WeakPolarHBondContact O-CB 3.27Å; T38-I68 PolarHBondContact O-N 2.97Å; V40-I68 HydrophobicContact CG1-CD1 4.17Å; V40-I68 HydrophobicContact CG1-CG1 3.99Å; F47-I68 HydrophobicContact CD1-CD1 3.98Å; F47-I68 HydrophobicContact CE1-CD1 4.48Å
69S91.9Very high95.5Very high102 Ų10262.2 Ų62.271%0.71333%0.334SS*.THydrogen-bonded Turntrans-92.8-25.4-176.454.40000114.3S67S67-S69 PolarHBondContact OG-N 3.27Å; S67-S69 PolarHBondContact OG-OG 3.39Å
70M93.3Very high95.6Very high158 Ų15865 Ų6578%0.77835%0.345SS*.THydrogen-bonded Turntrans-107.5-10.9-171-56.6174.372.900114.6S67S67-M70 PolarHBondContact OG-N 3.39Å
71T94.8Very high95.8Very high39 Ų3958.6 Ų58.624%0.23931%0.311CS..  trans-108.3130.8-172.9-31.80000111.7K66 S67 F73K66-T71 HydrophobicContact CB-CG2 4.24Å; K66-T71 HydrophobicContact CD-CG2 3.77Å; K66-T71 HydrophobicContact CG-CG2 4.04Å; S67-T71 PolarHBondContact N-OG1 3.42Å; S67-T71 VanDerWaalsContact O-CB 3.26Å; S67-T71 WeakPolarHBondContact O-CB 3.37Å; S67-T71 PolarHBondContact O-N 3.28Å; S67-T71 PolarHBondContact O-OG1 3.19Å; T71-F73 WeakPolarHBondContact O-CD2 3.35Å; T71-F73 VanDerWaalsContact O-CE2 3.24Å; T71-F73 WeakPolarHBondContact O-CE2 3.22Å; T71-F73 PolarHBondContact O-N 3.03Å
72T93.9Very high95.8Very high87 Ų8758.6 Ų58.653%0.53430%0.303SS..PPolyproline II helixtrans-69125.3161.7-57.70000109.4E10 K66E10-T72 HydrophobicContact CG-CG2 3.96Å; E10-T72 VanDerWaalsContact OE1-CG2 3.31Å; E10-T72 WeakPolarHBondContact OE1-CG2 3.32Å; E10-T72 PolarHBondContact OE1-OG1 3.36Å; K66-T72 PolarHBondContact NZ-O 3Å
73F95.8Very high95.7Very high7 Ų761.3 Ų61.33%0.03131%0.306CS..PPolyproline II helixtrans-96.5146.5173.1-67.2-87.6000110.5H13 L17 V40 M42 K66 T71 E77 I78H13-F73 PolarHBondContact ND1-O 3.03Å; L17-F73 HydrophobicContact CD2-CD2 3.67Å; L17-F73 HydrophobicContact CD2-CE2 3.4Å; L17-F73 HydrophobicContact CD2-CZ 4.05Å; V40-F73 HydrophobicContact CG2-CE1 3.43Å; V40-F73 VanDerWaalsContact CG2-CE1 3.43Å; V40-F73 HydrophobicContact CG2-CZ 3.6Å; M42-F73 HydrophobicContact SD-CD1 4.41Å; M42-F73 HydrophobicContact SD-CE1 4.07Å; K66-F73 HydrophobicContact CB-CE1 3.77Å; K66-F73 HydrophobicContact CB-CZ 3.82Å; K66-F73 HydrophobicContact CD-CD1 3.91Å; K66-F73 HydrophobicContact CD-CE1 3.47Å; K66-F73 VanDerWaalsContact CD-CE1 3.47Å; K66-F73 HydrophobicContact CD-CZ 4.17Å; K66-F73 HydrophobicContact CG-CE1 4.26Å; T71-F73 WeakPolarHBondContact O-CD2 3.35Å; T71-F73 VanDerWaalsContact O-CE2 3.24Å; T71-F73 WeakPolarHBondContact O-CE2 3.22Å; T71-F73 PolarHBondContact O-N 3.03Å; F73-E77 HydrophobicContact CD1-CB 4.34Å; F73-I78 HydrophobicContact CB-CD1 3.77Å; F73-I78 HydrophobicContact CB-CG1 4.06Å; F73-I78 HydrophobicContact CG-CD1 4.16Å
74T95.8Very high95.6Very high67 Ų6763.1 Ų63.141%0.41132%0.315SS..PPolyproline II helixtrans-82.8162.5168.477.70000110.7Q76 E77 I78T74-Q76 VanDerWaalsContact C-N 3.28Å; T74-Q76 PolarHBondContact O-N 3.47Å; T74-E77 PolarHBondContact N-OE2 3.08Å; T74-E77 VanDerWaalsContact N-OE2 3.08Å; T74-E77 PolarHBondContact O-N 3.37Å; T74-E77 VanDerWaalsContact O-N 3.11Å; T74-E77 WeakPolarHBondContact OG1-CG 3.48Å; T74-E77 PolarHBondContact OG1-N 2.89Å; T74-I78 PolarHBondContact O-N 3.17Å; T74-I78 VanDerWaalsContact O-N 3.07Å
75Q95Very high95.5Very high49 Ų4957.1 Ų57.123%0.22929%0.293CS..Hα-helixtrans-59.8-39.9177.6177.358.855.600111.2H13 E77 I78 E79H13-Q75 PolarHBondContact CE1-N 3.47Å; H13-Q75 VanDerWaalsContact CE1-N 3.26Å; H13-Q75 PolarHBondContact NE2-OE1 3.05Å; Q75-E77 PolarHBondContact O-N 2.78Å; Q75-I78 PolarHBondContact O-N 2.94Å; Q75-E79 WeakPolarHBondContact CG-OE1 3.23Å; Q75-E79 PolarHBondContact NE2-OE1 3.36Å; Q75-E79 WeakPolarHBondContact O-CG 3.29Å; Q75-E79 PolarHBondContact O-N 3.42Å
76Q96.5Very high95.5Very high155 Ų15556.9 Ų56.972%0.72429%0.292SS*.Hα-helixtrans-61.1-39.5173.6-66.9173.3-15.700112.8T74 E79 F80T74-Q76 VanDerWaalsContact C-N 3.28Å; T74-Q76 PolarHBondContact O-N 3.47Å; Q76-E79 PolarHBondContact O-N 3.4Å; Q76-F80 WeakPolarHBondContact O-CB 3.38Å; Q76-F80 PolarHBondContact O-N 3Å
77E96.9Very high95.3Very high18 Ų1860.4 Ų60.48%0.08431%0.309CS..Hα-helixtrans-70.1-34.5178.5-70.2179143.100112.1M42 R64 K66 F73 T74 Q75 L81M42-E77 HydrophobicContact CE-CB 3.64Å; M42-E77 HydrophobicContact CE-CG 3.76Å; R64-E77 IonicContact CZ-OE1 2.64Å; R64-E77 IonicContact NH1-OE1 3.59Å; R64-E77 PolarHBondContact NH1-OE1 3.18Å; R64-E77 IonicContact NH2-OE1 2.72Å; R64-E77 PolarHBondContact NH2-OE1 3.29Å; K66-E77 WeakPolarHBondContact CE-OE1 3.47Å; K66-E77 IonicContact NZ-OE1 2.88Å; K66-E77 PolarHBondContact NZ-OE1 2.94Å; K66-E77 IonicContact NZ-OE2 2.69Å; K66-E77 PolarHBondContact NZ-OE2 2.9Å; F73-E77 HydrophobicContact CD1-CB 4.34Å; T74-E77 PolarHBondContact N-OE2 3.08Å; T74-E77 VanDerWaalsContact N-OE2 3.08Å; T74-E77 PolarHBondContact O-N 3.37Å; T74-E77 VanDerWaalsContact O-N 3.11Å; T74-E77 WeakPolarHBondContact OG1-CG 3.48Å; T74-E77 PolarHBondContact OG1-N 2.89Å; Q75-E77 PolarHBondContact O-N 2.78Å; E77-L81 WeakPolarHBondContact O-CG 3.24Å; E77-L81 PolarHBondContact O-N 3.03Å
78I96.6Very high95.2Very high0 Ų062.8 Ų62.80%032%0.323CS..Hα-helixtrans-67.4-46.5171.5-62.5-62.2000111H13 M16 L17 M20 F73 T74 Q75 F80 L81 Q82H13-I78 HydrophobicContact CB-CD1 4.33Å; H13-I78 HydrophobicContact CB-CG1 3.97Å; M16-I78 HydrophobicContact CB-CG2 3.84Å; M16-I78 HydrophobicContact CE-CG2 3.96Å; M16-I78 HydrophobicContact SD-CG2 4.29Å; L17-I78 HydrophobicContact CB-CD1 4.1Å; L17-I78 HydrophobicContact CD1-CD1 4.5Å; M20-I78 HydrophobicContact CE-CD1 4.37Å; M20-I78 HydrophobicContact CE-CG2 4.01Å; F73-I78 HydrophobicContact CB-CD1 3.77Å; F73-I78 HydrophobicContact CB-CG1 4.06Å; F73-I78 HydrophobicContact CG-CD1 4.16Å; T74-I78 PolarHBondContact O-N 3.17Å; T74-I78 VanDerWaalsContact O-N 3.07Å; Q75-I78 PolarHBondContact O-N 2.94Å; I78-F80 VanDerWaalsContact C-N 3.3Å; I78-F80 PolarHBondContact O-N 2.76Å; I78-L81 PolarHBondContact O-N 2.66Å; I78-L81 VanDerWaalsContact O-N 3.17Å; I78-Q82 HydrophobicContact CG2-CG 4.29Å; I78-Q82 WeakPolarHBondContact O-CG 3.23Å; I78-Q82 PolarHBondContact O-N 3.21Å
79E96.3Very high95.3Very high69 Ų6961.5 Ų61.532%0.32232%0.316SS..Hα-helixtrans-62.9-35.7177.7-76.6172.1-140.900113Q75 Q76 Q82 K83Q75-E79 WeakPolarHBondContact CG-OE1 3.23Å; Q75-E79 PolarHBondContact NE2-OE1 3.36Å; Q75-E79 WeakPolarHBondContact O-CG 3.29Å; Q75-E79 PolarHBondContact O-N 3.42Å; Q76-E79 PolarHBondContact O-N 3.4Å; E79-Q82 PolarHBondContact O-N 3.35Å; E79-K83 WeakPolarHBondContact O-CB 3.13Å; E79-K83 WeakPolarHBondContact O-CD 3.43Å; E79-K83 VanDerWaalsContact O-CG 3.26Å; E79-K83 WeakPolarHBondContact O-CG 3.19Å; E79-K83 PolarHBondContact O-N 2.86Å; E79-K83 IonicContact OE2-NZ 3.63Å
80F96.9Very high95.3Very high65 Ų6560.4 Ų60.429%0.28530%0.298SS..Hα-helixtrans-60.4-48.2172.3173.5-101.4000110.9M42 Q76 I78 Q82 K83 H84M42-F80 HydrophobicContact CE-CD1 3.79Å; M42-F80 HydrophobicContact CE-CE1 4.35Å; M42-F80 WeakPolarHBondContact O-CE1 3.31Å; Q76-F80 WeakPolarHBondContact O-CB 3.38Å; Q76-F80 PolarHBondContact O-N 3Å; I78-F80 VanDerWaalsContact C-N 3.3Å; I78-F80 PolarHBondContact O-N 2.76Å; F80-Q82 PolarHBondContact O-N 3.38Å; F80-K83 PolarHBondContact O-N 2.83Å; F80-H84 AromaticContact CD2-CE1 3.58Å; F80-H84 AromaticContact CD2-ND1 3.76Å; F80-H84 AromaticContact CE2-CE1 3.29Å; F80-H84 WeakPolarHBondContact CE2-CE1 3.36Å; F80-H84 AromaticContact CE2-ND1 3.71Å; F80-H84 AromaticContact CE2-NE2 3.85Å; F80-H84 AromaticContact CZ-CE1 3.98Å; F80-H84 PolarHBondContact O-N 3.48Å; F80-H84 PolarHBondContact O-ND1 3.28Å
81L96.6Very high95.3Very high1 Ų156.1 Ų56.11%0.00528%0.277CS..Hα-helixtrans-63.9-39176.8-68.9165.3000112.3L17 M20 V40 M42 E77 I78 K83 H84 G85L17-L81 HydrophobicContact CD1-CD1 4.12Å; M20-L81 HydrophobicContact CE-CB 3.76Å; M20-L81 HydrophobicContact CE-CD1 4.42Å; M20-L81 VanDerWaalsContact SD-C 3.55Å; M20-L81 HydrophobicContact SD-CB 3.72Å; V40-L81 HydrophobicContact CB-CD1 4.3Å; V40-L81 HydrophobicContact CB-CD2 3.99Å; V40-L81 HydrophobicContact CG1-CD1 4.15Å; V40-L81 HydrophobicContact CG1-CD2 4.08Å; V40-L81 HydrophobicContact CG2-CD1 4.14Å; M42-L81 HydrophobicContact CE-CG 4.41Å; M42-L81 HydrophobicContact SD-CD1 4.21Å; M42-L81 HydrophobicContact SD-CD2 4.48Å; M42-L81 HydrophobicContact SD-CG 4.46Å; E77-L81 WeakPolarHBondContact O-CG 3.24Å; E77-L81 PolarHBondContact O-N 3.03Å; I78-L81 PolarHBondContact O-N 2.66Å; I78-L81 VanDerWaalsContact O-N 3.17Å; L81-K83 VanDerWaalsContact C-N 3.29Å; L81-K83 PolarHBondContact O-N 3.12Å; L81-H84 CarbonylContact O-C 3.54Å; L81-H84 PolarHBondContact O-N 2.98Å; L81-H84 VanDerWaalsContact O-N 3.1Å; L81-G85 PolarHBondContact O-N 3.1Å
82Q95.1Very high95.3Very high97 Ų9754.9 Ų54.945%0.45327%0.268SS..Hα-helixtrans-64-31.7176.4-74.6177.1-16.600113M20 I78 E79 F80 H84M20-Q82 HydrophobicContact CE-CG 4.11Å; M20-Q82 HydrophobicContact CG-CG 4.13Å; M20-Q82 HydrophobicContact SD-CB 4.12Å; M20-Q82 HydrophobicContact SD-CG 3.41Å; M20-Q82 WeakPolarHBondContact SD-CG 3.33Å; M20-Q82 PolarHBondContact SD-N 3Å; M20-Q82 VanDerWaalsContact SD-N 3.39Å; I78-Q82 HydrophobicContact CG2-CG 4.29Å; I78-Q82 WeakPolarHBondContact O-CG 3.23Å; I78-Q82 PolarHBondContact O-N 3.21Å; E79-Q82 PolarHBondContact O-N 3.35Å; F80-Q82 PolarHBondContact O-N 3.38Å; Q82-H84 VanDerWaalsContact C-N 3.3Å
83K94.7Very high95.3Very high140 Ų14052.3 Ų52.361%0.60925%0.249SC*.THydrogen-bonded Turntrans-82.7-4.9175.9-68.9163-174162.70113.3E79 F80 L81E79-K83 WeakPolarHBondContact O-CB 3.13Å; E79-K83 WeakPolarHBondContact O-CD 3.43Å; E79-K83 VanDerWaalsContact O-CG 3.26Å; E79-K83 WeakPolarHBondContact O-CG 3.19Å; E79-K83 PolarHBondContact O-N 2.86Å; E79-K83 IonicContact OE2-NZ 3.63Å; F80-K83 PolarHBondContact O-N 2.83Å; L81-K83 VanDerWaalsContact C-N 3.29Å; L81-K83 PolarHBondContact O-N 3.12Å
84H95.1Very high95.1Very high58 Ų5852.9 Ų52.927%0.26925%0.252SS..  trans-124.6-108.8179.8-6578.9000110.5F80 L81 Q82 V88F80-H84 AromaticContact CD2-CE1 3.58Å; F80-H84 AromaticContact CD2-ND1 3.76Å; F80-H84 AromaticContact CE2-CE1 3.29Å; F80-H84 WeakPolarHBondContact CE2-CE1 3.36Å; F80-H84 AromaticContact CE2-ND1 3.71Å; F80-H84 AromaticContact CE2-NE2 3.85Å; F80-H84 AromaticContact CZ-CE1 3.98Å; F80-H84 PolarHBondContact O-N 3.48Å; F80-H84 PolarHBondContact O-ND1 3.28Å; L81-H84 CarbonylContact O-C 3.54Å; L81-H84 PolarHBondContact O-N 2.98Å; L81-H84 VanDerWaalsContact O-N 3.1Å; Q82-H84 VanDerWaalsContact C-N 3.3Å; H84-V88 VanDerWaalsContact O-CG2 3.31Å; H84-V88 WeakPolarHBondContact O-CG2 3.25Å
85G94.9Very high94.7Very high4 Ų451.1 Ų51.14%0.04125%0.247CC..Hα-helixtrans75.8166.8-170.800000113G45 L81 E87 V88 C89G45-G85 WeakPolarHBondContact O-CA 2.96Å; G45-G85 PolarHBondContact O-N 3.37Å; L81-G85 PolarHBondContact O-N 3.1Å; G85-E87 PolarHBondContact O-N 3.32Å; G85-E87 VanDerWaalsContact O-N 3.1Å; G85-V88 PolarHBondContact O-N 3.25Å; G85-C89 WeakPolarHBondContact O-CB 3.38Å; G85-C89 PolarHBondContact O-N 2.94Å; G85-C89 PolarHBondContact O-SG 2.83Å
86N96.1Very high94.4Very high8 Ų854.5 Ų54.54%0.04327%0.266CS..Hα-helixtrans-62.1-25.2-169.2-70.90.1000114.2H25 N26 K28 F30 S46 F47 K90H25-N86 HydrophobicContact CB-CB 4.26Å; H25-N86 VanDerWaalsContact O-CB 3.23Å; H25-N86 WeakPolarHBondContact O-CB 3.35Å; H25-N86 PolarHBondContact O-ND2 2.9Å; N26-N86 VanDerWaalsContact OD1-CB 3.32Å; N26-N86 WeakPolarHBondContact OD1-CB 3.39Å; N26-N86 PolarHBondContact OD1-N 3.31Å; K28-N86 PolarHBondContact O-ND2 3.45Å; F30-N86 HydrophobicContact CD2-CB 4.02Å; S46-N86 WeakPolarHBondContact CA-OD1 3.49Å; S46-N86 WeakPolarHBondContact CB-OD1 3.41Å; F47-N86 PolarHBondContact N-OD1 2.87Å; F47-N86 PolarHBondContact O-ND2 3.19Å; N86-K90 WeakPolarHBondContact O-CB 3.48Å; N86-K90 PolarHBondContact O-N 2.96Å
87E94.5Very high93.9Very high106 Ų10648.1 Ų48.150%0.49524%0.236SC..Hα-helixtrans-66.5-57.4177.1-174.1165.1-174.700111.3H25 G85 C89 K90 Q91H25-E87 HydrophobicContact CB-CB 4Å; H25-E87 IonicContact CE1-OE1 3.03Å; H25-E87 PolarHBondContact CE1-OE1 3.38Å; H25-E87 IonicContact CE1-OE2 3.48Å; H25-E87 PolarHBondContact CE1-OE2 2.97Å; H25-E87 IonicContact CG-OE2 3.34Å; H25-E87 IonicContact ND1-OE1 3.86Å; H25-E87 IonicContact ND1-OE2 3.69Å; H25-E87 PolarHBondContact ND1-OE2 3.17Å; G85-E87 PolarHBondContact O-N 3.32Å; G85-E87 VanDerWaalsContact O-N 3.1Å; E87-C89 VanDerWaalsContact C-N 3.29Å; E87-C89 PolarHBondContact O-N 2.93Å; E87-K90 PolarHBondContact O-N 3.46Å; E87-K90 VanDerWaalsContact O-N 3.12Å; E87-Q91 PolarHBondContact O-N 3.02Å
88V94.4Very high93.1Very high61 Ų6150.6 Ų50.637%0.3725%0.25SC..Hα-helixtrans-61.2-40.9174.4-179.70000110.2H84 G85 K90 Q91 I92H84-V88 VanDerWaalsContact O-CG2 3.31Å; H84-V88 WeakPolarHBondContact O-CG2 3.25Å; G85-V88 PolarHBondContact O-N 3.25Å; V88-K90 VanDerWaalsContact C-N 3.34Å; V88-K90 PolarHBondContact O-N 3.22Å; V88-Q91 PolarHBondContact O-N 2.8Å; V88-I92 HydrophobicContact CG1-CD1 3.76Å; V88-I92 WeakPolarHBondContact O-CG1 3.33Å; V88-I92 PolarHBondContact O-N 3.26Å; V88-I92 VanDerWaalsContact O-N 3.15Å
89C95.4Very high92.1Very high0 Ų054.7 Ų54.70%027%0.272CS..Hα-helixtrans-63.5-34.1175.4-620000113F30 V44 G85 E87 I92 W93F30-C89 HydrophobicContact CD1-CB 4.32Å; F30-C89 HydrophobicContact CD2-CB 4.16Å; F30-C89 HydrophobicContact CE1-CB 3.84Å; F30-C89 HydrophobicContact CE2-CB 3.7Å; F30-C89 HydrophobicContact CG-CB 4.48Å; F30-C89 HydrophobicContact CZ-CB 3.54Å; F30-C89 VanDerWaalsContact CZ-O 3.22Å; F30-C89 WeakPolarHBondContact CZ-O 3.23Å; V44-C89 PolarHBondContact O-SG 2.85Å; G85-C89 WeakPolarHBondContact O-CB 3.38Å; G85-C89 PolarHBondContact O-N 2.94Å; G85-C89 PolarHBondContact O-SG 2.83Å; E87-C89 VanDerWaalsContact C-N 3.29Å; E87-C89 PolarHBondContact O-N 2.93Å; C89-I92 PolarHBondContact O-N 2.78Å; C89-W93 PolarHBondContact O-N 2.85Å
90K93.1Very high90.8Very high79 Ų7962.7 Ų62.734%0.34330%0.299SS..Hα-helixtrans-65.4-47176.4-170.5171.4-179.1170.30110.1F30 N86 E87 V88 I92 L94 G95 D99F30-K90 HydrophobicContact CE2-CB 4.06Å; N86-K90 WeakPolarHBondContact O-CB 3.48Å; N86-K90 PolarHBondContact O-N 2.96Å; E87-K90 PolarHBondContact O-N 3.46Å; E87-K90 VanDerWaalsContact O-N 3.12Å; V88-K90 VanDerWaalsContact C-N 3.34Å; V88-K90 PolarHBondContact O-N 3.22Å; K90-I92 PolarHBondContact O-N 3.45Å; K90-L94 HydrophobicContact CG-CB 3.91Å; K90-L94 HydrophobicContact CG-CD1 4.14Å; K90-L94 CarbonylContact O-C 3.48Å; K90-L94 VanDerWaalsContact O-CA 3.27Å; K90-L94 WeakPolarHBondContact O-CA 3.3Å; K90-L94 WeakPolarHBondContact O-CB 3.35Å; K90-L94 PolarHBondContact O-N 3.3Å; K90-G95 PolarHBondContact O-N 2.95Å; K90-D99 IonicContact NZ-OD1 3.74Å; K90-D99 PolarHBondContact NZ-OD1 2.9Å; K90-D99 IonicContact NZ-OD2 2.68Å; K90-D99 PolarHBondContact NZ-OD2 2.58Å
91Q92.8Very high89.4Confident69 Ų6964.2 Ų64.232%0.32232%0.317SS..Hα-helixtrans-62.1-29178.5-53.5-60.4-3.800112.9E87 V88 G95 A133 A137E87-Q91 PolarHBondContact O-N 3.02Å; V88-Q91 PolarHBondContact O-N 2.8Å; Q91-G95 WeakPolarHBondContact O-CA 3.33Å; Q91-A133 HydrophobicContact CB-CB 4.14Å; Q91-A133 WeakPolarHBondContact O-CB 3.4Å; Q91-A137 HydrophobicContact CG-CB 4.22Å
92I94.8Very high88Confident12 Ų1265.1 Ų65.16%0.06232%0.324CS..Hα-helixtrans-84.9-54.8178.8-66.4167.1000112.5V88 C89 K90 Y127 V128 P130 A133V88-I92 HydrophobicContact CG1-CD1 3.76Å; V88-I92 WeakPolarHBondContact O-CG1 3.33Å; V88-I92 PolarHBondContact O-N 3.26Å; V88-I92 VanDerWaalsContact O-N 3.15Å; C89-I92 PolarHBondContact O-N 2.78Å; K90-I92 PolarHBondContact O-N 3.45Å; I92-Y127 HydrophobicContact CG2-CD2 3.94Å; I92-Y127 HydrophobicContact CG2-CE2 3.54Å; I92-Y127 CarbonylContact O-C 3.55Å; I92-Y127 VanDerWaalsContact O-CA 3.32Å; I92-Y127 WeakPolarHBondContact O-CA 3.39Å; I92-V128 PolarHBondContact O-N 3.03Å; I92-P130 HydrophobicContact CD1-CB 4Å; I92-P130 HydrophobicContact CD1-CG 3.98Å; I92-P130 HydrophobicContact CG1-CB 4.33Å; I92-P130 HydrophobicContact CG1-CG 4.3Å; I92-P130 HydrophobicContact CG2-CG 4.4Å; I92-A133 HydrophobicContact CG1-CB 3.88Å
93W94.1Very high86.7Confident33 Ų3365 Ų6513%0.12534%0.34CS..Hα-helixtrans-94.8-9.8-169.7-62.997.6000114.3F30 V44 C89 K120 Y121 K124 W126 Y127F30-W93 HydrophobicContact CE1-CB 4.21Å; F30-W93 HydrophobicContact CE1-CG 4.48Å; F30-W93 HydrophobicContact CZ-CB 4.09Å; V44-W93 HydrophobicContact CB-CZ2 4.33Å; V44-W93 HydrophobicContact CG1-CZ2 3.74Å; C89-W93 PolarHBondContact O-N 2.85Å; W93-K120 HydrophobicContact CB-CG 4.4Å; W93-Y121 HydrophobicContact CB-CE1 4.45Å; W93-Y121 AromaticContact CD2-CD1 3.73Å; W93-Y121 HydrophobicContact CD2-CD1 3.73Å; W93-Y121 AromaticContact CD2-CE1 3.69Å; W93-Y121 HydrophobicContact CD2-CE1 3.69Å; W93-Y121 AromaticContact CE3-CD1 3.47Å; W93-Y121 HydrophobicContact CE3-CD1 3.47Å; W93-Y121 VanDerWaalsContact CE3-CD1 3.47Å; W93-Y121 AromaticContact CE3-CE1 3.93Å; W93-Y121 HydrophobicContact CE3-CE1 3.93Å; W93-Y121 HydrophobicContact CE3-CG 4.48Å; W93-Y121 HydrophobicContact CG-CD1 4.41Å; W93-Y121 AromaticContact CG-CE1 3.93Å; W93-Y121 HydrophobicContact CG-CE1 3.93Å; W93-Y121 HydrophobicContact CH2-CD1 4.06Å; W93-Y121 HydrophobicContact CZ2-CD1 4.29Å; W93-Y121 AromaticContact CZ3-CD1 3.66Å; W93-Y121 HydrophobicContact CZ3-CD1 3.66Å; W93-Y121 HydrophobicContact CZ3-CE1 4.46Å; W93-K124 HydrophobicContact CZ3-CG 4.33Å; W93-W126 CarbonylContact C-O 3.41Å; W93-Y127 AromaticContact CD2-CD2 3.96Å; W93-Y127 HydrophobicContact CD2-CD2 3.96Å; W93-Y127 HydrophobicContact CD2-CE2 4.34Å; W93-Y127 AromaticContact CE3-CD2 3.56Å; W93-Y127 HydrophobicContact CE3-CD2 3.56Å; W93-Y127 HydrophobicContact CE3-CE2 4.19Å; W93-Y127 HydrophobicContact CH2-CD2 4.11Å; W93-Y127 AromaticContact CH2-CE2 3.99Å; W93-Y127 HydrophobicContact CH2-CE2 3.99Å; W93-Y127 HydrophobicContact CZ2-CD2 4.45Å; W93-Y127 HydrophobicContact CZ2-CE2 4.13Å; W93-Y127 AromaticContact CZ3-CD2 3.64Å; W93-Y127 HydrophobicContact CZ3-CD2 3.64Å; W93-Y127 HydrophobicContact CZ3-CE2 4.01Å
94L91.3Very high85.8Confident20 Ų2063 Ų6311%0.10534%0.335CS..SBendtrans-134.920.8-179.2-63.4173.3000110.3F30 K90 L96 F97 K120F30-L94 HydrophobicContact CE2-CD1 4.18Å; F30-L94 HydrophobicContact CZ-CD1 4.16Å; F30-L94 HydrophobicContact CZ-CG 4.46Å; K90-L94 HydrophobicContact CG-CB 3.91Å; K90-L94 HydrophobicContact CG-CD1 4.14Å; K90-L94 CarbonylContact O-C 3.48Å; K90-L94 VanDerWaalsContact O-CA 3.27Å; K90-L94 WeakPolarHBondContact O-CA 3.3Å; K90-L94 WeakPolarHBondContact O-CB 3.35Å; K90-L94 PolarHBondContact O-N 3.3Å; L94-L96 PolarHBondContact O-N 3.22Å; L94-F97 HydrophobicContact CB-CB 3.77Å; L94-F97 HydrophobicContact CB-CG 4.44Å; L94-F97 HydrophobicContact CD2-CB 3.8Å; L94-F97 HydrophobicContact CD2-CD1 4.35Å; L94-F97 HydrophobicContact CD2-CD2 3.83Å; L94-F97 HydrophobicContact CD2-CE2 4.49Å; L94-F97 HydrophobicContact CD2-CG 3.75Å; L94-F97 HydrophobicContact CG-CB 4.38Å; L94-F97 VanDerWaalsContact O-CB 3.32Å; L94-F97 WeakPolarHBondContact O-CB 3.35Å; L94-F97 PolarHBondContact O-N 2.81Å; L94-K120 HydrophobicContact CD2-CD 4.19Å; L94-K120 HydrophobicContact CD2-CG 4.45Å
95G88.8Confident84.9Confident29 Ų2961.1 Ų61.130%0.29933%0.328SS..THydrogen-bonded Turntrans-68-20-17700000114K90 Q91 W126K90-G95 PolarHBondContact O-N 2.95Å; Q91-G95 WeakPolarHBondContact O-CA 3.33Å; G95-W126 PolarHBondContact N-O 3.44Å
96L87.1Confident84.1Confident121 Ų12164.8 Ų64.863%0.63435%0.346SS*.THydrogen-bonded Turntrans-109.111.6169.3-55.4177.8000112.7L94 W126 V128L94-L96 PolarHBondContact O-N 3.22Å; L96-W126 HydrophobicContact CB-CB 4.37Å; L96-W126 PolarHBondContact N-O 3.25Å; L96-V128 HydrophobicContact CD2-CG2 4.13Å; L96-V128 HydrophobicContact CG-CG2 3.81Å
97F86Confident83.2Confident20 Ų2066.9 Ų66.99%0.08836%0.355CS..  trans-91.4108.5-179.2-173.1-88000110L94 D99 S102 I104 F116 W126L94-F97 HydrophobicContact CB-CB 3.77Å; L94-F97 HydrophobicContact CB-CG 4.44Å; L94-F97 HydrophobicContact CD2-CB 3.8Å; L94-F97 HydrophobicContact CD2-CD1 4.35Å; L94-F97 HydrophobicContact CD2-CD2 3.83Å; L94-F97 HydrophobicContact CD2-CE2 4.49Å; L94-F97 HydrophobicContact CD2-CG 3.75Å; L94-F97 HydrophobicContact CG-CB 4.38Å; L94-F97 VanDerWaalsContact O-CB 3.32Å; L94-F97 WeakPolarHBondContact O-CB 3.35Å; L94-F97 PolarHBondContact O-N 2.81Å; F97-D99 WeakPolarHBondContact CE1-OD1 3.36Å; F97-S102 VanDerWaalsContact CZ-CB 3.43Å; F97-I104 HydrophobicContact CZ-CG1 4.2Å; F97-F116 AromaticContact CE2-CE2 3.84Å; F97-F116 HydrophobicContact CE2-CE2 3.84Å; F97-F116 HydrophobicContact CE2-CZ 4.27Å; F97-F116 HydrophobicContact CZ-CE2 4.45Å; F97-W126 HydrophobicContact CB-CB 4.06Å; F97-W126 HydrophobicContact CB-CG 3.95Å; F97-W126 AromaticContact CD2-CD2 3.69Å; F97-W126 HydrophobicContact CD2-CD2 3.69Å; F97-W126 AromaticContact CD2-CE2 3.6Å; F97-W126 HydrophobicContact CD2-CE3 4.16Å; F97-W126 AromaticContact CD2-CG 3.96Å; F97-W126 HydrophobicContact CD2-CG 3.96Å; F97-W126 HydrophobicContact CD2-CH2 4.48Å; F97-W126 HydrophobicContact CD2-CZ2 4.02Å; F97-W126 AromaticContact CD2-NE1 3.78Å; F97-W126 HydrophobicContact CE2-CD2 4.48Å; F97-W126 HydrophobicContact CE2-CH2 4.37Å; F97-W126 HydrophobicContact CE2-CZ2 4.08Å; F97-W126 HydrophobicContact CG-CG 4.48Å
98D80.8Confident82.4Confident70 Ų7072.3 Ų72.337%0.37437%0.371SS..  trans-83.5117.6167.5165.634.7000109.9R100 S101 S102D98-R100 PolarHBondContact O-N 2.89Å; D98-R100 WeakPolarHBondContact OD1-CB 3.44Å; D98-R100 PolarHBondContact OD1-N 2.98Å; D98-S101 PolarHBondContact O-N 2.93Å; D98-S101 WeakPolarHBondContact OD2-CB 3.39Å; D98-S101 PolarHBondContact OD2-N 2.85Å; D98-S101 PolarHBondContact OD2-OG 3.4Å; D98-S102 WeakPolarHBondContact O-CB 3.15Å; D98-S102 PolarHBondContact O-N 2.69Å; D98-S102 PolarHBondContact O-OG 2.88Å
99D75.3Confident82Confident87 Ų8771.8 Ų71.847%0.46537%0.366SS..THydrogen-bonded Turntrans-61.7-8.7177.6-66.8-51.1000113.4K90 F97K90-D99 IonicContact NZ-OD1 3.74Å; K90-D99 PolarHBondContact NZ-OD1 2.9Å; K90-D99 IonicContact NZ-OD2 2.68Å; K90-D99 PolarHBondContact NZ-OD2 2.58Å; F97-D99 WeakPolarHBondContact CE1-OD1 3.36Å
100R69.9Low81.5Confident237 Ų23776 Ų7689%0.89439%0.394SS*.THydrogen-bonded Turntrans-99.6-38.7177.5-58.8-175.9-178.3-169.62114.9D98D98-R100 PolarHBondContact O-N 2.89Å; D98-R100 WeakPolarHBondContact OD1-CB 3.44Å; D98-R100 PolarHBondContact OD1-N 2.98Å
101S66Low81.3Confident96 Ų9677.2 Ų77.267%0.67140%0.4SS*.THydrogen-bonded Turntrans-100.6-20.5-178.360.10000114.2D98D98-S101 PolarHBondContact O-N 2.93Å; D98-S101 WeakPolarHBondContact OD2-CB 3.39Å; D98-S101 PolarHBondContact OD2-N 2.85Å; D98-S101 PolarHBondContact OD2-OG 3.4Å
102S69Low81.1Confident21 Ų2178.6 Ų78.615%0.14741%0.405CS..SBendtrans-84119177.8-52.70000110.2F97 D98 I104F97-S102 VanDerWaalsContact CZ-CB 3.43Å; D98-S102 WeakPolarHBondContact O-CB 3.15Å; D98-S102 PolarHBondContact O-N 2.69Å; D98-S102 PolarHBondContact O-OG 2.88Å; S102-I104 PolarHBondContact O-N 3.39Å
103A67.3Low80.9Confident94 Ų9478.2 Ų78.278%0.77740%0.404SS*.  trans-64.5101.1-179.400000111.5
104I74.5Confident80.7Confident98 Ų9880.2 Ų80.250%0.50341%0.413SS..  trans-61.7123.6171.2-59.1178.4000107.8F97 S102 F107F97-I104 HydrophobicContact CZ-CG1 4.2Å; S102-I104 PolarHBondContact O-N 3.39Å; I104-F107 HydrophobicContact CG2-CD2 4.46Å; I104-F107 HydrophobicContact CG2-CE2 3.36Å; I104-F107 HydrophobicContact CG2-CZ 3.49Å; I104-F107 VanDerWaalsContact CG2-CZ 3.49Å
105P77Confident80.7Confident19 Ų1983.6 Ų83.612%0.12343%0.428CS..  trans-69.7153.8-17731.3-38000111.3F107 K112 F116P105-F107 HydrophobicContact CG-CD1 4.17Å; P105-F107 HydrophobicContact CG-CE1 3.59Å; P105-F107 HydrophobicContact CG-CZ 4.03Å; P105-F107 PolarHBondContact O-N 2.64Å; P105-K112 HydrophobicContact CB-CB 4.1Å; P105-F116 HydrophobicContact CB-CB 4.31Å; P105-F116 HydrophobicContact CG-CB 3.76Å; P105-F116 HydrophobicContact CG-CD1 3.94Å; P105-F116 HydrophobicContact CG-CD2 4.27Å; P105-F116 HydrophobicContact CG-CG 3.73Å
106D77.5Confident80.9Confident81 Ų8183.2 Ų83.243%0.43342%0.418SS..  trans-67.5105.6168.8-176.4-1.7000109.5R108 D109D106-R108 PolarHBondContact O-N 2.91Å; D106-R108 VanDerWaalsContact OD1-CB 3.23Å; D106-R108 WeakPolarHBondContact OD1-CB 3.26Å; D106-R108 WeakPolarHBondContact OD1-CG 3.41Å; D106-R108 PolarHBondContact OD1-N 2.78Å; D106-D109 PolarHBondContact O-N 3.13Å
107F76.9Confident81.2Confident51 Ų5177.4 Ų77.422%0.22439%0.388CS..THydrogen-bonded Turntrans-66.5-0.9-179.8-58.5-64.6000114.5D31 C32 I104 P105 V113D31-F107 WeakPolarHBondContact O-CE1 3.26Å; C32-F107 VanDerWaalsContact CA-CE1 3.48Å; C32-F107 HydrophobicContact CB-CB 4.13Å; C32-F107 HydrophobicContact CB-CD1 3.29Å; C32-F107 HydrophobicContact CB-CD2 4.09Å; C32-F107 HydrophobicContact CB-CE1 3.64Å; C32-F107 HydrophobicContact CB-CE2 4.35Å; C32-F107 HydrophobicContact CB-CG 3.57Å; C32-F107 HydrophobicContact CB-CZ 4.16Å; I104-F107 HydrophobicContact CG2-CD2 4.46Å; I104-F107 HydrophobicContact CG2-CE2 3.36Å; I104-F107 HydrophobicContact CG2-CZ 3.49Å; I104-F107 VanDerWaalsContact CG2-CZ 3.49Å; P105-F107 HydrophobicContact CG-CD1 4.17Å; P105-F107 HydrophobicContact CG-CE1 3.59Å; P105-F107 HydrophobicContact CG-CZ 4.03Å; P105-F107 PolarHBondContact O-N 2.64Å; F107-V113 HydrophobicContact CB-CG2 4.43Å; F107-V113 HydrophobicContact CD1-CG2 3.81Å
108R78.6Confident81.5Confident221 Ų22179 Ų7983%0.83440%0.396SS*.THydrogen-bonded Turntrans-80.3-19.3168.2-57.5174.171.1-175.12.2113D106 P110D106-R108 PolarHBondContact O-N 2.91Å; D106-R108 VanDerWaalsContact OD1-CB 3.23Å; D106-R108 WeakPolarHBondContact OD1-CB 3.26Å; D106-R108 WeakPolarHBondContact OD1-CG 3.41Å; D106-R108 PolarHBondContact OD1-N 2.78Å; R108-P110 WeakPolarHBondContact O-CD 3.4Å
109D86.6Confident82.1Confident50 Ų5077.5 Ų77.527%0.26739%0.387SS..  trans-103.7105.6-177.1-179.2-11.3000110.6D106 Q111 K112 V113D106-D109 PolarHBondContact O-N 3.13Å; D109-Q111 PolarHBondContact O-N 2.91Å; D109-Q111 VanDerWaalsContact O-N 3.15Å; D109-Q111 WeakPolarHBondContact OD1-CB 3.27Å; D109-Q111 PolarHBondContact OD1-N 2.72Å; D109-K112 HydrophobicContact CB-CB 4.26Å; D109-K112 HydrophobicContact CB-CD 4.12Å; D109-K112 HydrophobicContact CB-CG 4.35Å; D109-K112 PolarHBondContact O-N 2.91Å; D109-K112 PolarHBondContact OD1-N 2.91Å; D109-K112 VanDerWaalsContact OD2-CD 3.24Å; D109-K112 WeakPolarHBondContact OD2-CD 3.12Å; D109-K112 WeakPolarHBondContact OD2-CE 3.15Å; D109-K112 WeakPolarHBondContact OD2-CG 3.17Å; D109-K112 IonicContact OD2-NZ 2.76Å; D109-V113 WeakPolarHBondContact O-CG2 3.16Å; D109-V113 PolarHBondContact O-N 3.04Å; D109-V113 VanDerWaalsContact O-N 3.09Å
110P85.2Confident83Confident89 Ų8973.4 Ų73.458%0.57837%0.365SS*.Hα-helixtrans-59.7-26.4-178.5-2434.9000114.1R108 K114R108-P110 WeakPolarHBondContact O-CD 3.4Å; P110-K114 WeakPolarHBondContact O-CB 3.47Å; P110-K114 PolarHBondContact O-N 2.91Å
111Q87.9Confident84.2Confident103 Ų10362.5 Ų62.548%0.48132%0.324SS..Hα-helixtrans-72.8-49.2-179.1-179.759.823.200110.6D109 V113 K114 E115D109-Q111 PolarHBondContact O-N 2.91Å; D109-Q111 VanDerWaalsContact O-N 3.15Å; D109-Q111 WeakPolarHBondContact OD1-CB 3.27Å; D109-Q111 PolarHBondContact OD1-N 2.72Å; Q111-V113 VanDerWaalsContact C-N 3.29Å; Q111-V113 PolarHBondContact O-N 2.66Å; Q111-K114 WeakPolarHBondContact O-CB 3.28Å; Q111-K114 PolarHBondContact O-N 2.9Å; Q111-K114 VanDerWaalsContact O-N 3.1Å; Q111-E115 WeakPolarHBondContact CG-OE1 3.45Å; Q111-E115 PolarHBondContact NE2-OE1 3.48Å; Q111-E115 WeakPolarHBondContact O-CG 3.14Å; Q111-E115 PolarHBondContact O-N 2.99Å
112K89.1Confident85.5Confident99 Ų9961.1 Ų61.143%0.4331%0.307SS..Hα-helixtrans-62-37.3174.3-70.3174.1-170.2162.90112.4P105 D109 E115 F116P105-K112 HydrophobicContact CB-CB 4.1Å; D109-K112 HydrophobicContact CB-CB 4.26Å; D109-K112 HydrophobicContact CB-CD 4.12Å; D109-K112 HydrophobicContact CB-CG 4.35Å; D109-K112 PolarHBondContact O-N 2.91Å; D109-K112 PolarHBondContact OD1-N 2.91Å; D109-K112 VanDerWaalsContact OD2-CD 3.24Å; D109-K112 WeakPolarHBondContact OD2-CD 3.12Å; D109-K112 WeakPolarHBondContact OD2-CE 3.15Å; D109-K112 WeakPolarHBondContact OD2-CG 3.17Å; D109-K112 IonicContact OD2-NZ 2.76Å; K112-E115 PolarHBondContact O-N 2.84Å; K112-F116 WeakPolarHBondContact O-CB 3.41Å; K112-F116 PolarHBondContact O-N 2.86Å
113V90Very high86.7Confident4 Ų466.7 Ų66.72%0.02433%0.328CS..Hα-helixtrans-63.3-43.5173.2175.30000110.8F107 D109 Q111 L117F107-V113 HydrophobicContact CB-CG2 4.43Å; F107-V113 HydrophobicContact CD1-CG2 3.81Å; D109-V113 WeakPolarHBondContact O-CG2 3.16Å; D109-V113 PolarHBondContact O-N 3.04Å; D109-V113 VanDerWaalsContact O-N 3.09Å; Q111-V113 VanDerWaalsContact C-N 3.29Å; Q111-V113 PolarHBondContact O-N 2.66Å; V113-L117 HydrophobicContact CG1-CD1 3.85Å; V113-L117 HydrophobicContact CG1-CG 4.38Å; V113-L117 WeakPolarHBondContact O-CB 3.16Å; V113-L117 WeakPolarHBondContact O-CD1 3.3Å; V113-L117 WeakPolarHBondContact O-CG 3.47Å; V113-L117 PolarHBondContact O-N 2.9Å
114K89.7Confident87.9Confident74 Ų7467.2 Ų67.232%0.32231%0.313SS..Hα-helixtrans-61-49.9174.8-175.2-179.4176.9-179.70111.4G58 P110 Q111 F116 L117 Q118G58-K114 WeakPolarHBondContact O-CE 3.47Å; P110-K114 WeakPolarHBondContact O-CB 3.47Å; P110-K114 PolarHBondContact O-N 2.91Å; Q111-K114 WeakPolarHBondContact O-CB 3.28Å; Q111-K114 PolarHBondContact O-N 2.9Å; Q111-K114 VanDerWaalsContact O-N 3.1Å; K114-F116 VanDerWaalsContact C-N 3.35Å; K114-F116 PolarHBondContact O-N 3.22Å; K114-L117 WeakPolarHBondContact O-CB 3.23Å; K114-L117 PolarHBondContact O-N 2.85Å; K114-L117 VanDerWaalsContact O-N 3.11Å; K114-Q118 HydrophobicContact CG-CG 4.48Å; K114-Q118 WeakPolarHBondContact O-CG 3.47Å; K114-Q118 PolarHBondContact O-N 3.21Å
115E91.6Very high88.8Confident91 Ų9169.9 Ų69.943%0.42532%0.317SS..Hα-helixtrans-58.1-45.2-180-72.3166.9-170.700111.9Q111 K112 L117 Q118 E119Q111-E115 WeakPolarHBondContact CG-OE1 3.45Å; Q111-E115 PolarHBondContact NE2-OE1 3.48Å; Q111-E115 WeakPolarHBondContact O-CG 3.14Å; Q111-E115 PolarHBondContact O-N 2.99Å; K112-E115 PolarHBondContact O-N 2.84Å; E115-L117 PolarHBondContact O-N 2.94Å; E115-Q118 WeakPolarHBondContact O-CB 3.43Å; E115-Q118 PolarHBondContact O-N 3.42Å; E115-E119 WeakPolarHBondContact O-CG 3.45Å; E115-E119 PolarHBondContact O-N 2.67Å
116F92.1Very high89.5Confident21 Ų2170.1 Ų70.19%0.09232%0.315CS..Hα-helixtrans-61.7-41173.8173.7-107.3000113.1F97 P105 K112 K114 Q118 E119 K120 W126F97-F116 AromaticContact CE2-CE2 3.84Å; F97-F116 HydrophobicContact CE2-CE2 3.84Å; F97-F116 HydrophobicContact CE2-CZ 4.27Å; F97-F116 HydrophobicContact CZ-CE2 4.45Å; P105-F116 HydrophobicContact CB-CB 4.31Å; P105-F116 HydrophobicContact CG-CB 3.76Å; P105-F116 HydrophobicContact CG-CD1 3.94Å; P105-F116 HydrophobicContact CG-CD2 4.27Å; P105-F116 HydrophobicContact CG-CG 3.73Å; K112-F116 WeakPolarHBondContact O-CB 3.41Å; K112-F116 PolarHBondContact O-N 2.86Å; K114-F116 VanDerWaalsContact C-N 3.35Å; K114-F116 PolarHBondContact O-N 3.22Å; F116-Q118 VanDerWaalsContact C-N 3.33Å; F116-Q118 PolarHBondContact O-N 3.42Å; F116-E119 WeakPolarHBondContact O-CB 3.33Å; F116-E119 PolarHBondContact O-N 3.28Å; F116-K120 HydrophobicContact CE1-CD 4.18Å; F116-K120 HydrophobicContact CZ-CD 4.31Å; F116-K120 VanDerWaalsContact O-CB 3.3Å; F116-K120 WeakPolarHBondContact O-CB 3.35Å; F116-K120 PolarHBondContact O-N 2.94Å; F116-W126 AromaticContact CD2-CH2 3.9Å; F116-W126 HydrophobicContact CD2-CH2 3.9Å; F116-W126 AromaticContact CD2-CZ3 3.98Å; F116-W126 HydrophobicContact CD2-CZ3 3.98Å; F116-W126 AromaticContact CE2-CH2 3.76Å; F116-W126 HydrophobicContact CE2-CH2 3.76Å; F116-W126 AromaticContact CE2-CZ3 3.67Å; F116-W126 HydrophobicContact CE2-CZ3 3.67Å
117L93.4Very high90.3Very high0 Ų069.7 Ų69.70%031%0.308CS..Hα-helixtrans-64.6-37.2175.2-71167.7000111.8D31 L56 L59 V113 K114 E115 K120 Y121D31-L117 HydrophobicContact CB-CD2 3.81Å; L56-L117 HydrophobicContact CD2-CD2 3.87Å; L56-L117 HydrophobicContact CG-CD2 4.48Å; L59-L117 HydrophobicContact CD1-CB 4.36Å; L59-L117 HydrophobicContact CD2-CB 3.97Å; V113-L117 HydrophobicContact CG1-CD1 3.85Å; V113-L117 HydrophobicContact CG1-CG 4.38Å; V113-L117 WeakPolarHBondContact O-CB 3.16Å; V113-L117 WeakPolarHBondContact O-CD1 3.3Å; V113-L117 WeakPolarHBondContact O-CG 3.47Å; V113-L117 PolarHBondContact O-N 2.9Å; K114-L117 WeakPolarHBondContact O-CB 3.23Å; K114-L117 PolarHBondContact O-N 2.85Å; K114-L117 VanDerWaalsContact O-N 3.11Å; E115-L117 PolarHBondContact O-N 2.94Å; L117-K120 PolarHBondContact O-N 3.05Å; L117-Y121 HydrophobicContact CB-CD2 4.43Å; L117-Y121 HydrophobicContact CD2-CD2 4.02Å; L117-Y121 HydrophobicContact CD2-CE2 3.58Å; L117-Y121 WeakPolarHBondContact O-CB 3.45Å; L117-Y121 WeakPolarHBondContact O-CD2 3.29Å; L117-Y121 PolarHBondContact O-N 3.03Å
118Q94.1Very high91.1Very high53 Ų5367.9 Ų67.925%0.24830%0.301CS..Iπ-helixtrans-65.7-42.4172.4-64.9-173.1-81.300111.1L59 K114 E115 F116 K120 E122 K123L59-Q118 HydrophobicContact CD2-CB 4.48Å; L59-Q118 HydrophobicContact CD2-CG 3.57Å; K114-Q118 HydrophobicContact CG-CG 4.48Å; K114-Q118 WeakPolarHBondContact O-CG 3.47Å; K114-Q118 PolarHBondContact O-N 3.21Å; E115-Q118 WeakPolarHBondContact O-CB 3.43Å; E115-Q118 PolarHBondContact O-N 3.42Å; F116-Q118 VanDerWaalsContact C-N 3.33Å; F116-Q118 PolarHBondContact O-N 3.42Å; Q118-K120 VanDerWaalsContact C-N 3.33Å; Q118-K120 PolarHBondContact O-N 3.4Å; Q118-E122 HydrophobicContact CB-CG 4.46Å; Q118-E122 VanDerWaalsContact CG-OE2 3.3Å; Q118-E122 WeakPolarHBondContact CG-OE2 3.46Å; Q118-E122 PolarHBondContact NE2-OE2 3.07Å; Q118-E122 CarbonylContact O-C 3.38Å; Q118-E122 WeakPolarHBondContact O-CA 3.45Å; Q118-E122 WeakPolarHBondContact O-CB 3.35Å; Q118-E122 PolarHBondContact O-N 3.27Å; Q118-K123 PolarHBondContact O-N 2.97Å
119E93.3Very high91.8Very high38 Ų3860 Ų6018%0.17828%0.278CS..Iπ-helixtrans-59.3-44.2174-59.7-112.7121.700112E115 F116 K123 K124 R125 W126E115-E119 WeakPolarHBondContact O-CG 3.45Å; E115-E119 PolarHBondContact O-N 2.67Å; F116-E119 WeakPolarHBondContact O-CB 3.33Å; F116-E119 PolarHBondContact O-N 3.28Å; E119-K123 HydrophobicContact CG-CD 4.31Å; E119-K123 WeakPolarHBondContact OE1-CD 3.43Å; E119-K123 WeakPolarHBondContact OE1-CE 3.48Å; E119-K123 IonicContact OE1-NZ 3.55Å; E119-K123 PolarHBondContact OE1-NZ 2.84Å; E119-K124 PolarHBondContact O-N 3.46Å; E119-K124 VanDerWaalsContact O-N 3.12Å; E119-R125 HydrophobicContact CB-CB 4.44Å; E119-R125 WeakPolarHBondContact O-CB 3.49Å; E119-R125 PolarHBondContact O-N 2.93Å; E119-R125 WeakPolarHBondContact OE2-CD 3.37Å; E119-R125 IonicContact OE2-CZ 3.54Å; E119-R125 IonicContact OE2-NE 3.35Å; E119-R125 IonicContact OE2-NH1 3Å; E119-R125 PolarHBondContact OE2-NH1 3.48Å; E119-W126 HydrophobicContact CB-CH2 3.96Å; E119-W126 HydrophobicContact CB-CZ3 3.77Å
120K93.4Very high91.9Very high1 Ų160.3 Ų60.30%0.00428%0.283CS..Iπ-helixtrans-69.7-45.9-177.7-173.9175.5178.7-178.20113.1F30 D31 W93 L94 F116 L117 Q118 W126F30-K120 VanDerWaalsContact CE1-CE 3.46Å; F30-K120 PolarHBondContact O-NZ 3.06Å; D31-K120 IonicContact OD1-NZ 2.66Å; D31-K120 PolarHBondContact OD1-NZ 2.88Å; W93-K120 HydrophobicContact CB-CG 4.4Å; L94-K120 HydrophobicContact CD2-CD 4.19Å; L94-K120 HydrophobicContact CD2-CG 4.45Å; F116-K120 HydrophobicContact CE1-CD 4.18Å; F116-K120 HydrophobicContact CZ-CD 4.31Å; F116-K120 VanDerWaalsContact O-CB 3.3Å; F116-K120 WeakPolarHBondContact O-CB 3.35Å; F116-K120 PolarHBondContact O-N 2.94Å; L117-K120 PolarHBondContact O-N 3.05Å; Q118-K120 VanDerWaalsContact C-N 3.33Å; Q118-K120 PolarHBondContact O-N 3.4Å; K120-W126 HydrophobicContact CB-CE3 4.43Å; K120-W126 HydrophobicContact CB-CZ3 4.31Å
121Y95.1Very high92.1Very high9 Ų962.1 Ų62.14%0.03528%0.284CS..Iπ-helixtrans-108.2-38.5-169.7-62.1-68.1000114.8F30 D31 V44 L56 L59 H63 W93 L117 K124F30-Y121 VanDerWaalsContact CD1-OH 3.23Å; F30-Y121 WeakPolarHBondContact CD1-OH 3.47Å; F30-Y121 VanDerWaalsContact CE1-OH 3.25Å; F30-Y121 WeakPolarHBondContact CE1-OH 3.41Å; D31-Y121 WeakPolarHBondContact OD1-CE2 3.49Å; D31-Y121 PolarHBondContact OD1-OH 3.12Å; V44-Y121 HydrophobicContact CG1-CD1 4.39Å; V44-Y121 HydrophobicContact CG1-CE1 4.09Å; L56-Y121 HydrophobicContact CD2-CD2 4.07Å; L56-Y121 HydrophobicContact CD2-CE2 3.74Å; L59-Y121 HydrophobicContact CD1-CD2 4.01Å; L59-Y121 HydrophobicContact CD1-CG 4.45Å; H63-Y121 AromaticContact CE1-CD1 3.6Å; H63-Y121 AromaticContact CE1-CG 3.56Å; W93-Y121 HydrophobicContact CB-CE1 4.45Å; W93-Y121 AromaticContact CD2-CD1 3.73Å; W93-Y121 HydrophobicContact CD2-CD1 3.73Å; W93-Y121 AromaticContact CD2-CE1 3.69Å; W93-Y121 HydrophobicContact CD2-CE1 3.69Å; W93-Y121 AromaticContact CE3-CD1 3.47Å; W93-Y121 HydrophobicContact CE3-CD1 3.47Å; W93-Y121 VanDerWaalsContact CE3-CD1 3.47Å; W93-Y121 AromaticContact CE3-CE1 3.93Å; W93-Y121 HydrophobicContact CE3-CE1 3.93Å; W93-Y121 HydrophobicContact CE3-CG 4.48Å; W93-Y121 HydrophobicContact CG-CD1 4.41Å; W93-Y121 AromaticContact CG-CE1 3.93Å; W93-Y121 HydrophobicContact CG-CE1 3.93Å; W93-Y121 HydrophobicContact CH2-CD1 4.06Å; W93-Y121 HydrophobicContact CZ2-CD1 4.29Å; W93-Y121 AromaticContact CZ3-CD1 3.66Å; W93-Y121 HydrophobicContact CZ3-CD1 3.66Å; W93-Y121 HydrophobicContact CZ3-CE1 4.46Å; L117-Y121 HydrophobicContact CB-CD2 4.43Å; L117-Y121 HydrophobicContact CD2-CD2 4.02Å; L117-Y121 HydrophobicContact CD2-CE2 3.58Å; L117-Y121 WeakPolarHBondContact O-CB 3.45Å; L117-Y121 WeakPolarHBondContact O-CD2 3.29Å; L117-Y121 PolarHBondContact O-N 3.03Å; Y121-K124 WeakPolarHBondContact O-CG 3.46Å
122E93.9Very high92Very high67 Ų6762.8 Ų62.831%0.31329%0.287SS..Iπ-helixtrans-85.2-56.2-179.5-59.5177.4178.700110.8L59 N60 Q118 K124L59-E122 VanDerWaalsContact CA-OE1 3.29Å; L59-E122 WeakPolarHBondContact CA-OE1 3.37Å; L59-E122 WeakPolarHBondContact CB-OE1 3.49Å; N60-E122 PolarHBondContact N-OE1 3.43Å; Q118-E122 HydrophobicContact CB-CG 4.46Å; Q118-E122 VanDerWaalsContact CG-OE2 3.3Å; Q118-E122 WeakPolarHBondContact CG-OE2 3.46Å; Q118-E122 PolarHBondContact NE2-OE2 3.07Å; Q118-E122 CarbonylContact O-C 3.38Å; Q118-E122 WeakPolarHBondContact O-CA 3.45Å; Q118-E122 WeakPolarHBondContact O-CB 3.35Å; Q118-E122 PolarHBondContact O-N 3.27Å; E122-K124 VanDerWaalsContact C-N 3.27Å; E122-K124 PolarHBondContact O-N 2.97Å
123K93.7Very high91.8Very high138 Ų13858.3 Ų58.360%0.627%0.268SS*.SBendtrans-75.1-16.3176.6-48.6-175.8-167177.30113Q118 E119 R125Q118-K123 PolarHBondContact O-N 2.97Å; E119-K123 HydrophobicContact CG-CD 4.31Å; E119-K123 WeakPolarHBondContact OE1-CD 3.43Å; E119-K123 WeakPolarHBondContact OE1-CE 3.48Å; E119-K123 IonicContact OE1-NZ 3.55Å; E119-K123 PolarHBondContact OE1-NZ 2.84Å; K123-R125 PolarHBondContact O-N 2.79Å
124K93.4Very high91.3Very high105 Ų10563.8 Ų63.846%0.45729%0.292SS..  trans54.634.1179.4-65.4-175.2-178.9176.60113.9W93 E119 Y121 E122 W126 Y127W93-K124 HydrophobicContact CZ3-CG 4.33Å; E119-K124 PolarHBondContact O-N 3.46Å; E119-K124 VanDerWaalsContact O-N 3.12Å; Y121-K124 WeakPolarHBondContact O-CG 3.46Å; E122-K124 VanDerWaalsContact C-N 3.27Å; E122-K124 PolarHBondContact O-N 2.97Å; K124-W126 PolarHBondContact O-N 2.68Å; K124-Y127 HydrophobicContact CB-CG 4.3Å; K124-Y127 HydrophobicContact CD-CD1 4.37Å; K124-Y127 HydrophobicContact CD-CG 4.37Å; K124-Y127 VanDerWaalsContact O-CB 3.29Å; K124-Y127 WeakPolarHBondContact O-CB 3.43Å; K124-Y127 PolarHBondContact O-N 2.87Å
125R91.8Very high90.9Very high154 Ų15464.5 Ų64.558%0.58130%0.302SS*.THydrogen-bonded Turntrans-54.7-30.5-168.3-177.7173176.5169.62.5114.9E119 K123E119-R125 HydrophobicContact CB-CB 4.44Å; E119-R125 WeakPolarHBondContact O-CB 3.49Å; E119-R125 PolarHBondContact O-N 2.93Å; E119-R125 WeakPolarHBondContact OE2-CD 3.37Å; E119-R125 IonicContact OE2-CZ 3.54Å; E119-R125 IonicContact OE2-NE 3.35Å; E119-R125 IonicContact OE2-NH1 3Å; E119-R125 PolarHBondContact OE2-NH1 3.48Å; K123-R125 PolarHBondContact O-N 2.79Å
126W93Very high89.9Confident24 Ų2463.9 Ų63.99%0.09130%0.304CS..THydrogen-bonded Turntrans-123.319.7-179.8-51.1-82.4000113.3W93 G95 L96 F97 F116 E119 K120 K124W93-W126 CarbonylContact C-O 3.41Å; G95-W126 PolarHBondContact N-O 3.44Å; L96-W126 HydrophobicContact CB-CB 4.37Å; L96-W126 PolarHBondContact N-O 3.25Å; F97-W126 HydrophobicContact CB-CB 4.06Å; F97-W126 HydrophobicContact CB-CG 3.95Å; F97-W126 AromaticContact CD2-CD2 3.69Å; F97-W126 HydrophobicContact CD2-CD2 3.69Å; F97-W126 AromaticContact CD2-CE2 3.6Å; F97-W126 HydrophobicContact CD2-CE3 4.16Å; F97-W126 AromaticContact CD2-CG 3.96Å; F97-W126 HydrophobicContact CD2-CG 3.96Å; F97-W126 HydrophobicContact CD2-CH2 4.48Å; F97-W126 HydrophobicContact CD2-CZ2 4.02Å; F97-W126 AromaticContact CD2-NE1 3.78Å; F97-W126 HydrophobicContact CE2-CD2 4.48Å; F97-W126 HydrophobicContact CE2-CH2 4.37Å; F97-W126 HydrophobicContact CE2-CZ2 4.08Å; F97-W126 HydrophobicContact CG-CG 4.48Å; F116-W126 AromaticContact CD2-CH2 3.9Å; F116-W126 HydrophobicContact CD2-CH2 3.9Å; F116-W126 AromaticContact CD2-CZ3 3.98Å; F116-W126 HydrophobicContact CD2-CZ3 3.98Å; F116-W126 AromaticContact CE2-CH2 3.76Å; F116-W126 HydrophobicContact CE2-CH2 3.76Å; F116-W126 AromaticContact CE2-CZ3 3.67Å; F116-W126 HydrophobicContact CE2-CZ3 3.67Å; E119-W126 HydrophobicContact CB-CH2 3.96Å; E119-W126 HydrophobicContact CB-CZ3 3.77Å; K120-W126 HydrophobicContact CB-CE3 4.43Å; K120-W126 HydrophobicContact CB-CZ3 4.31Å; K124-W126 PolarHBondContact O-N 2.68Å
127Y94.3Very high89.1Confident71 Ų7164.4 Ų64.428%0.27831%0.312SS..  trans-78.6128.8-175.1178.5-97.8000112.4I92 W93 K124 P129 P130I92-Y127 HydrophobicContact CG2-CD2 3.94Å; I92-Y127 HydrophobicContact CG2-CE2 3.54Å; I92-Y127 CarbonylContact O-C 3.55Å; I92-Y127 VanDerWaalsContact O-CA 3.32Å; I92-Y127 WeakPolarHBondContact O-CA 3.39Å; W93-Y127 AromaticContact CD2-CD2 3.96Å; W93-Y127 HydrophobicContact CD2-CD2 3.96Å; W93-Y127 HydrophobicContact CD2-CE2 4.34Å; W93-Y127 AromaticContact CE3-CD2 3.56Å; W93-Y127 HydrophobicContact CE3-CD2 3.56Å; W93-Y127 HydrophobicContact CE3-CE2 4.19Å; W93-Y127 HydrophobicContact CH2-CD2 4.11Å; W93-Y127 AromaticContact CH2-CE2 3.99Å; W93-Y127 HydrophobicContact CH2-CE2 3.99Å; W93-Y127 HydrophobicContact CZ2-CD2 4.45Å; W93-Y127 HydrophobicContact CZ2-CE2 4.13Å; W93-Y127 AromaticContact CZ3-CD2 3.64Å; W93-Y127 HydrophobicContact CZ3-CD2 3.64Å; W93-Y127 HydrophobicContact CZ3-CE2 4.01Å; K124-Y127 HydrophobicContact CB-CG 4.3Å; K124-Y127 HydrophobicContact CD-CD1 4.37Å; K124-Y127 HydrophobicContact CD-CG 4.37Å; K124-Y127 VanDerWaalsContact O-CB 3.29Å; K124-Y127 WeakPolarHBondContact O-CB 3.43Å; K124-Y127 PolarHBondContact O-N 2.87Å; Y127-P129 HydrophobicContact CE1-CG 4.42Å; Y127-P130 WeakPolarHBondContact OH-CD 3.33Å
128V93.9Very high88Confident14 Ų1467.7 Ų67.79%0.08534%0.336CS..  trans-112.5130.2170.4-179.60000108.2I92 L96 Q132 A133I92-V128 PolarHBondContact O-N 3.03Å; L96-V128 HydrophobicContact CD2-CG2 4.13Å; L96-V128 HydrophobicContact CG-CG2 3.81Å; V128-Q132 HydrophobicContact CG1-CB 3.73Å; V128-A133 HydrophobicContact CB-CB 4.49Å; V128-A133 HydrophobicContact CG1-CB 4.14Å
129P92.3Very high86.9Confident54 Ų5468.6 Ų68.635%0.35135%0.345SS..  trans-53.7138.6175.5-27.135.1000112Y127 E131 Q132 A133Y127-P129 HydrophobicContact CE1-CG 4.42Å; P129-E131 PolarHBondContact O-N 3.08Å; P129-Q132 PolarHBondContact O-N 3.12Å; P129-A133 PolarHBondContact O-N 2.89Å
130P89.2Confident85.5Confident57 Ų5772.4 Ų72.437%0.3736%0.362SS..Hα-helixtrans-54.6-29-174.1-28.934.6000115.2I92 Y127 K134I92-P130 HydrophobicContact CD1-CB 4Å; I92-P130 HydrophobicContact CD1-CG 3.98Å; I92-P130 HydrophobicContact CG1-CB 4.33Å; I92-P130 HydrophobicContact CG1-CG 4.3Å; I92-P130 HydrophobicContact CG2-CG 4.4Å; Y127-P130 WeakPolarHBondContact OH-CD 3.33Å; P130-K134 WeakPolarHBondContact O-CG 3.2Å; P130-K134 PolarHBondContact O-N 3.44Å
131E89.8Confident84.1Confident127 Ų12775.1 Ų75.159%0.59339%0.385SS*.Hα-helixtrans-70.4-38.3176.9-148.957.7-14400112.7P129 K134P129-E131 PolarHBondContact O-N 3.08Å; E131-K134 IonicContact OE1-NZ 3.07Å; E131-K134 PolarHBondContact OE1-NZ 3.26Å; E131-K134 VanDerWaalsContact OE1-NZ 3.07Å; E131-K134 IonicContact OE2-NZ 2.67Å; E131-K134 PolarHBondContact OE2-NZ 2.91Å
132Q84.7Confident82.7Confident118 Ų11879.1 Ų79.155%0.55141%0.414SS*.Hα-helixtrans-75.4-38.2175.7-64.5176.3400111V128 P129 K134 V135 V136V128-Q132 HydrophobicContact CG1-CB 3.73Å; P129-Q132 PolarHBondContact O-N 3.12Å; Q132-K134 VanDerWaalsContact C-N 3.28Å; Q132-K134 PolarHBondContact O-N 3.42Å; Q132-V135 PolarHBondContact O-N 3.49Å; Q132-V136 WeakPolarHBondContact O-CG2 3.15Å; Q132-V136 PolarHBondContact O-N 3.11Å
133A85.1Confident81.1Confident4 Ų482.3 Ų82.33%0.03343%0.432CS..Hα-helixtrans-58.6-36.9178.800000112.8Q91 I92 V128 P129 A137Q91-A133 HydrophobicContact CB-CB 4.14Å; Q91-A133 WeakPolarHBondContact O-CB 3.4Å; I92-A133 HydrophobicContact CG1-CB 3.88Å; V128-A133 HydrophobicContact CB-CB 4.49Å; V128-A133 HydrophobicContact CG1-CB 4.14Å; P129-A133 PolarHBondContact O-N 2.89Å; A133-A137 VanDerWaalsContact O-CB 3.32Å; A133-A137 WeakPolarHBondContact O-CB 3.24Å; A133-A137 PolarHBondContact O-N 2.98Å
134K80Confident79.4Confident119 Ų11979 Ų7952%0.51743%0.426SS..Hα-helixtrans-59.9-46172.2-67.8162-173.3172.40112.2P130 E131 Q132 A137 S138P130-K134 WeakPolarHBondContact O-CG 3.2Å; P130-K134 PolarHBondContact O-N 3.44Å; E131-K134 IonicContact OE1-NZ 3.07Å; E131-K134 PolarHBondContact OE1-NZ 3.26Å; E131-K134 VanDerWaalsContact OE1-NZ 3.07Å; E131-K134 IonicContact OE2-NZ 2.67Å; E131-K134 PolarHBondContact OE2-NZ 2.91Å; Q132-K134 VanDerWaalsContact C-N 3.28Å; Q132-K134 PolarHBondContact O-N 3.42Å; K134-A137 PolarHBondContact O-N 3.49Å; K134-S138 PolarHBondContact O-N 3.24Å; K134-S138 PolarHBondContact O-OG 2.86Å
135V80.1Confident77.5Confident90 Ų9076.7 Ų76.755%0.54543%0.433SS..Hα-helixtrans-66.5-46.9-177.6179.30000110.2Q132 A137 S138 V139Q132-V135 PolarHBondContact O-N 3.49Å; V135-A137 VanDerWaalsContact C-N 3.3Å; V135-A137 PolarHBondContact O-N 3.23Å; V135-S138 WeakPolarHBondContact CA-OG 3.35Å; V135-S138 PolarHBondContact O-N 2.89Å; V135-S138 PolarHBondContact O-OG 3.26Å; V135-V139 WeakPolarHBondContact O-CG2 3.46Å; V135-V139 PolarHBondContact O-N 2.69Å
136V72.5Confident75.2Confident77 Ų7774.5 Ų74.547%0.46744%0.441SS..Hα-helixtrans-57.8-43.2174.7176.90000111Q132 V139 H140Q132-V136 WeakPolarHBondContact O-CG2 3.15Å; Q132-V136 PolarHBondContact O-N 3.11Å; V136-V139 PolarHBondContact O-N 2.94Å; V136-H140 WeakPolarHBondContact O-CB 3.23Å; V136-H140 PolarHBondContact O-N 3.33Å
137A73.4Confident73.3Confident32 Ų3279.5 Ų79.526%0.26448%0.479SS..Hα-helixtrans-63.1-42.817600000112.8Q91 A133 K134 V135 H140 A141Q91-A137 HydrophobicContact CG-CB 4.22Å; A133-A137 VanDerWaalsContact O-CB 3.32Å; A133-A137 WeakPolarHBondContact O-CB 3.24Å; A133-A137 PolarHBondContact O-N 2.98Å; K134-A137 PolarHBondContact O-N 3.49Å; V135-A137 VanDerWaalsContact C-N 3.3Å; V135-A137 PolarHBondContact O-N 3.23Å; A137-H140 PolarHBondContact O-N 3.36Å; A137-A141 WeakPolarHBondContact O-CB 3.43Å; A137-A141 PolarHBondContact O-N 2.8Å
138S71.4Confident71.1Confident70 Ų7080 Ų8049%0.4950%0.498SS..Hα-helixtrans-65.5-38.9176.358.80000113.1K134 V135 A141 S142K134-S138 PolarHBondContact O-N 3.24Å; K134-S138 PolarHBondContact O-OG 2.86Å; V135-S138 WeakPolarHBondContact CA-OG 3.35Å; V135-S138 PolarHBondContact O-N 2.89Å; V135-S138 PolarHBondContact O-OG 3.26Å; S138-A141 PolarHBondContact O-N 3.34Å; S138-S142 PolarHBondContact O-N 3Å; S138-S142 PolarHBondContact O-OG 3.28Å
139V71.3Confident68.7Low71 Ų7184.6 Ų84.643%0.4353%0.531SS..Hα-helixtrans-67-46.8176.6170.40000109.9V135 V136 A141 S142 I143V135-V139 WeakPolarHBondContact O-CG2 3.46Å; V135-V139 PolarHBondContact O-N 2.69Å; V136-V139 PolarHBondContact O-N 2.94Å; V139-A141 VanDerWaalsContact C-N 3.31Å; V139-A141 PolarHBondContact O-N 3.25Å; V139-S142 PolarHBondContact O-N 2.99Å; V139-S142 PolarHBondContact O-OG 2.96Å; V139-I143 HydrophobicContact CG1-CD1 3.65Å; V139-I143 HydrophobicContact CG1-CG1 4.45Å; V139-I143 WeakPolarHBondContact O-CG1 3.44Å; V139-I143 PolarHBondContact O-N 2.8Å
140H63.1Low66.2Low118 Ų11887.8 Ų87.855%0.54655%0.554SS.*Hα-helixtrans-61.3-38176.1-166.1-78.8000112.3V136 A137 I143 S144V136-H140 WeakPolarHBondContact O-CB 3.23Å; V136-H140 PolarHBondContact O-N 3.33Å; A137-H140 PolarHBondContact O-N 3.36Å; H140-I143 PolarHBondContact O-N 3.01Å; H140-S144 PolarHBondContact CE1-OG 2.89Å; H140-S144 PolarHBondContact ND1-OG 2.95Å; H140-S144 VanDerWaalsContact ND1-OG 3.11Å; H140-S144 VanDerWaalsContact O-CB 3.22Å; H140-S144 WeakPolarHBondContact O-CB 3.45Å; H140-S144 PolarHBondContact O-N 3.4Å; H140-S144 PolarHBondContact O-OG 3.28Å
141A65Low64.1Low58 Ų5891.7 Ų91.748%0.47958%0.577SS.*Hα-helixtrans-64.7-40.5175.400000112.7A137 S138 V139A137-A141 WeakPolarHBondContact O-CB 3.43Å; A137-A141 PolarHBondContact O-N 2.8Å; S138-A141 PolarHBondContact O-N 3.34Å; V139-A141 VanDerWaalsContact C-N 3.31Å; V139-A141 PolarHBondContact O-N 3.25Å
142S64.3Low62.1Low94 Ų9490.2 Ų90.266%0.65758%0.581SS**Hα-helixtrans-70.6-33.2175.461.50000113.6S138 V139S138-S142 PolarHBondContact O-N 3Å; S138-S142 PolarHBondContact O-OG 3.28Å; V139-S142 PolarHBondContact O-N 2.99Å; V139-S142 PolarHBondContact O-OG 2.96Å
143I60.4Low59.9Low133 Ų13390.1 Ų90.168%0.68259%0.594SS**Hα-helixtrans-74.8-31.8175.3-66.9169.3000111.6V139 H140 G145V139-I143 HydrophobicContact CG1-CD1 3.65Å; V139-I143 HydrophobicContact CG1-CG1 4.45Å; V139-I143 WeakPolarHBondContact O-CG1 3.44Å; V139-I143 PolarHBondContact O-N 2.8Å; H140-I143 PolarHBondContact O-N 3.01Å; I143-G145 PolarHBondContact O-N 2.67Å
144S59.4Low57.7Low69 Ų6996.5 Ų96.548%0.48363%0.632SS.*THydrogen-bonded Turntrans-78.56.5-175-59.20000115.5H140H140-S144 PolarHBondContact CE1-OG 2.89Å; H140-S144 PolarHBondContact ND1-OG 2.95Å; H140-S144 VanDerWaalsContact ND1-OG 3.11Å; H140-S144 VanDerWaalsContact O-CB 3.22Å; H140-S144 WeakPolarHBondContact O-CB 3.45Å; H140-S144 PolarHBondContact O-N 3.4Å; H140-S144 PolarHBondContact O-OG 3.28Å
145G53.1Low56Low57 Ų5796.3 Ų96.359%0.58864%0.643SS**THydrogen-bonded Turntrans80.726.116300000117.7I143 S147I143-G145 PolarHBondContact O-N 2.67Å; G145-S147 VanDerWaalsContact C-N 3.33Å; G145-S147 PolarHBondContact O-N 3.45Å; G145-S147 VanDerWaalsContact O-N 3.07Å
146S44.1Very low54Low108 Ų10899 Ų9976%0.75565%0.65SS**  trans-82.769.5173.8-720000113.1A148S146-A148 VanDerWaalsContact C-N 3.26Å; S146-A148 PolarHBondContact O-N 3.1Å
147S51.2Low52.7Low129 Ų129101.9 Ų101.990%0.90267%0.667SS**  trans-75.670.8172.5-60.30000112.2G145G145-S147 VanDerWaalsContact C-N 3.33Å; G145-S147 PolarHBondContact O-N 3.45Å; G145-S147 VanDerWaalsContact O-N 3.07Å
148A49.1Very low51.9Low80 Ų80108 Ų10866%0.66169%0.688SS**  trans-143.1132.4176.800000113.4S146S146-A148 VanDerWaalsContact C-N 3.26Å; S146-A148 PolarHBondContact O-N 3.1Å
149S44Very low51Low111 Ų111109.3 Ų109.378%0.77669%0.694SS**  trans60.163.4159.7-56.80000118.4
150S40Very low49.9Very low121 Ų121113.9 Ų113.985%0.84672%0.716SS**  trans-111.772.6148.7-70.90000110.1S152S150-S152 PolarHBondContact O-N 2.93Å
151T44.9Very low49.3Very low139 Ų139117.2 Ų117.285%0.85373%0.728SS**  trans-92.169.8-179.753.90000111.9
152S46.9Very low48.5Very low97 Ų97119.7 Ų119.768%0.67874%0.743SS**SBendtrans-147.3146.5161.855.50000109.6S150S150-S152 PolarHBondContact O-N 2.93Å
153S39.8Very low47.8Very low116 Ų116122.7 Ų122.781%0.81175%0.75SS**  trans53.784.6-176.248.70000116.4
154T37.9Very low46.9Very low138 Ų138124.4 Ų124.485%0.84776%0.76SS**  trans-78.3128.4158.347.80000111.3
155P44.6Very low45.9Very low114 Ų114124.6 Ų124.674%0.7477%0.772SS**  trans-80.9128.715031.6-29000109.5V157P155-V157 PolarHBondContact O-N 3.39Å
156E38.5Very low45.6Very low147 Ų147130.9 Ų130.969%0.68779%0.787SS**  trans-74.5113.2-177.6-175.4-164.1107.600111.7K158E156-K158 PolarHBondContact O-N 2.93Å; E156-K158 WeakPolarHBondContact OE1-CE 3.42Å; E156-K158 WeakPolarHBondContact OE1-CG 3.37Å; E156-K158 IonicContact OE1-NZ 2.64Å; E156-K158 PolarHBondContact OE1-NZ 3.22Å
157V44.9Very low45.3Very low137 Ų137131.6 Ų131.683%0.8379%0.792SS**  trans-9294.9174.2-159.30000109.7P155P155-V157 PolarHBondContact O-N 3.39Å
158K55.8Low44.5Very low161 Ų161130.1 Ų130.170%0.779%0.787SS**  trans-59.8134.7176.8-76.1-177.1165.6640111.1E156E156-K158 PolarHBondContact O-N 2.93Å; E156-K158 WeakPolarHBondContact OE1-CE 3.42Å; E156-K158 WeakPolarHBondContact OE1-CG 3.37Å; E156-K158 IonicContact OE1-NZ 2.64Å; E156-K158 PolarHBondContact OE1-NZ 3.22Å
159P53.3Low44.4Very low97 Ų97132.3 Ų132.363%0.6380%0.795SS**  trans-68.9143.5178.727.7-34.2000112.2K161P159-K161 PolarHBondContact O-N 3.22Å
160L48.6Very low44.3Very low167 Ų167131.3 Ų131.387%0.87479%0.793SS**THydrogen-bonded Turntrans-68.944.6-175.2-94.5150.1000115.2
161K49.1Very low44Very low188 Ų188134.2 Ų134.282%0.81780%0.798SS**THydrogen-bonded Turntrans-117.60.4-176.4-55.3-175.3-176.2-177.80114.2P159P159-K161 PolarHBondContact O-N 3.22Å
162S49.3Very low43.6Very low111 Ų111135.7 Ų135.778%0.77680%0.795SS**SBendtrans-118.417.6-168-168.60000114.1
163L48Very low43Very low156 Ų156137.3 Ų137.382%0.81780%0.796SS**SBendtrans-120.99.3-178.1-75.7173000113.9
164L43.1Very low42.8Very low170 Ų170138.2 Ų138.289%0.8979%0.791SS**  trans-128.6106.6173.4-71.2169.2000107.6
165G37.4Very low42.6Very low72 Ų72140.8 Ų140.874%0.74279%0.791SS**  trans-86.7165176.700000112.7S167G165-S167 PolarHBondContact O-N 3.47Å
166E47Very low41.8Very low190 Ų190139.2 Ų139.289%0.88880%0.795SS**  trans-44.3121.9-178.9-10887.4139.300115
167S37.1Very low41.8Very low123 Ų123139 Ų13986%0.8680%0.804SS**  trans-157.8139.1147.3-81.40000110.2G165G165-S167 PolarHBondContact O-N 3.47Å
168A35.5Very low41.7Very low98 Ų98138 Ų13881%0.8180%0.8SS**  trans-83.5177.2-169.900000112.5
169P45.8Very low40.4Very low125 Ų125135.8 Ų135.881%0.81281%0.805SS**  cis-132.9179.56.542.2-25000116.2
170A41.8Very low39.5Very low91 Ų91139.5 Ų139.575%0.75281%0.814SS**  trans-87.4155.8177.500000113.6
171L34Very low38.7Very low181 Ų181136.7 Ų136.795%0.94881%0.808SS**  trans-130160.6160.8-76.1178.2000110.4
172H37.5Very low38.5Very low171 Ų171133.4 Ų133.479%0.79281%0.806SS**  trans-136.4153-151.5-167.6-129.7000112.8
173L34Very low37.7Very low131 Ų131134.4 Ų134.469%0.68681%0.807SS**  trans75.990.5152.6-152.367.6000120.6
174N36.6Very low37.1Very low134 Ų134133.9 Ų133.972%0.71781%0.811SS**  55.8145.8112.4-161.317.5000122.5
175K32.4Very low36.6Very low193 Ų193128.6 Ų128.684%0.83980%0.797SS**  trans83.8116.9148.4-128.6178.5-174.7-177.30118.8
176G28.9Very low36.4Very low81 Ų81136.5 Ų136.584%0.83580%0.804SS**  trans154.9107161.900000116.3
177T36.7Very low35.7Very low141 Ų141131.6 Ų131.687%0.86579%0.791SS**  trans-90.5157.7163.437.20000109.6
178P42.8Very low35.7Very low117 Ų117134.5 Ų134.576%0.7679%0.791SS**  -159171.974.642.7-21.6000119.8
179S29.9Very low35.5Very low114 Ų114133.1 Ų133.180%0.79779%0.786SS**  trans72.2152.3149.5-1070000119.2
180Q33.1Very low34.8Very low176 Ų176135.3 Ų135.382%0.82279%0.786SS**  cis-129.5173.17.9-62.5-175.84.300113.2
181S32.7Very low34.3Very low107 Ų107139 Ų13975%0.74879%0.788SS**  trans-153.6158.2168-55.70000110.7
182P44.6Very low34.2Very low120 Ų120138.4 Ų138.478%0.77978%0.78SS**  -130.4147.5119.937.7-29.6000111.6
183V33.4Very low34Very low131 Ų131137.9 Ų137.979%0.79478%0.778SS**  cis72.7119.942.3179.70000109.9
184V34.5Very low34.1Very low146 Ų146140.2 Ų140.289%0.88578%0.782SS**  cis-138.3160.934-179.60000109.5
185G31.8Very low34.1Very low58 Ų58143.6 Ų143.660%0.59879%0.791SS**  cis-175.7148.1-3.700000109.6
186R34.6Very low34.5Very low238 Ų238143 Ų14390%0.89879%0.791SS**  69.1126.691.8-154.6174.3-174.9175.52.2112.7
187S32.6Very low34.9Very low87 Ų87148 Ų14861%0.60879%0.79SS**  cis-153.6145.741.553.40000117.4
188Q35.4Very low35.5Very low184 Ų184146.7 Ų146.786%0.8678%0.778SS**  trans55.9138.4143.3-68.4165.5-53.400121.4
189G32.1Very low35.9Very low70 Ų70147.6 Ų147.672%0.72278%0.776SS**  cis176.8156.9-700000116.7
190Q32.2Very low37.1Very low170 Ų170149.7 Ų149.779%0.79478%0.777SS**  trans52114.7154.5-69.5177.1-52.100123.3
191Q29.9Very low38Very low170 Ų170146.5 Ų146.579%0.79477%0.774SS**  trans68.7155.2135.5-59.4171.8-5.200116.9
192Q33.5Very low38.6Very low168 Ų168148.6 Ų148.679%0.78578%0.777SS**  cis-152.5149.122.3-174.3169.9-2.100113.4
193E32.3Very low39Very low159 Ų159151.7 Ų151.774%0.74379%0.786SS**  trans23.9160.8158.7-126.9-176.6133.100126.5
194K36.9Very low39.7Very low180 Ų180148.8 Ų148.878%0.78378%0.782SS**  trans-49.7147.3178.9-55.5160.1177.9166.30116.1
195K36.1Very low40.1Very low205 Ų205147.1 Ų147.189%0.89178%0.777SS**  -158.8170.9112.7-119.4173.3-178.5177.40113
196Q39.8Very low40.9Very low181 Ų181150.9 Ų150.985%0.84678%0.784SS**  trans-63.5147176.5-70.5157.4-100.800111.3
197F38.2Very low41.6Very low185 Ų185147.3 Ų147.381%0.81178%0.781SS**  trans-109.2108.5169.1-149.4-104.1000107.5L199F197-L199 HydrophobicContact CD1-CD1 4.38Å; F197-L199 HydrophobicContact CD1-CD2 4.2Å; F197-L199 HydrophobicContact CD1-CG 3.98Å; F197-L199 HydrophobicContact CE1-CD2 3.82Å; F197-L199 HydrophobicContact CE1-CG 4.12Å
198D48.5Very low42.4Very low115 Ų115152.9 Ų152.962%0.61579%0.794SS**  trans-109.5117.3178.8-164.7-19000108.9L200D198-L200 PolarHBondContact OD1-N 2.95Å
199L52.5Low42.7Very low136 Ų136148.6 Ų148.671%0.71279%0.79SS**  trans-93.13.1-168.4-85.1165.7000113.6F197F197-L199 HydrophobicContact CD1-CD1 4.38Å; F197-L199 HydrophobicContact CD1-CD2 4.2Å; F197-L199 HydrophobicContact CD1-CG 3.98Å; F197-L199 HydrophobicContact CE1-CD2 3.82Å; F197-L199 HydrophobicContact CE1-CG 4.12Å
200L53.7Low43.1Very low158 Ų158150.1 Ų150.183%0.82780%0.796SS**SBendtrans-97.56-170.7-82.973.1000114.9D198D198-L200 PolarHBondContact OD1-N 2.95Å
201S53.1Low43.7Very low108 Ų108148 Ų14876%0.75580%0.797SS**SBendtrans-106.6-8.2-173.9-57.30000116.9
202D45.9Very low43.8Very low152 Ų152144.4 Ų144.481%0.81380%0.796SS**SBendtrans-100.4-25.5-169.8-163.753.6000114.5G204D202-G204 VanDerWaalsContact C-N 3.3Å; D202-G204 PolarHBondContact O-N 3.33Å; D202-G204 VanDerWaalsContact O-N 3.12Å
203L52Low44.4Very low185 Ų185141.8 Ų141.897%0.96979%0.794SS**SBendtrans-92.648.8-173.6-148.974.5000113
204G47.7Very low44.5Very low69 Ų69143 Ų14371%0.71180%0.799SS**  trans-133.521.4-157.800000118.4D202D202-G204 VanDerWaalsContact C-N 3.3Å; D202-G204 PolarHBondContact O-N 3.33Å; D202-G204 VanDerWaalsContact O-N 3.12Å
205S43.4Very low44.2Very low112 Ų112139.3 Ų139.378%0.78380%0.796SS**SBendtrans-149.9120.917660.50000115.1
206D48.5Very low43.8Very low137 Ų137136.1 Ų136.173%0.73379%0.794SS**  trans26.3138.2156.8-136.5-37.3000122.4F208D206-F208 PolarHBondContact OD1-N 3.15Å
207I49.8Very low43.6Very low163 Ų163131.7 Ų131.784%0.83679%0.788SS**SBendtrans-116.1-6.2178.6-83.5173.9000112.6A209I207-A209 VanDerWaalsContact C-N 3.35Å; I207-A209 PolarHBondContact O-N 3.09Å
208F47.8Very low43.4Very low204 Ų204129 Ų12990%0.89579%0.788SS**  trans-89.729.6-173.7-89-82.6000115.9D206D206-F208 PolarHBondContact OD1-N 3.15Å
209A43.3Very low42.8Very low94 Ų94127.3 Ų127.378%0.77779%0.789SS**  trans-112.7118.7177.100000112.4I207I207-A209 VanDerWaalsContact C-N 3.35Å; I207-A209 PolarHBondContact O-N 3.09Å
210A39.6Very low42.4Very low102 Ų102127 Ų12784%0.84379%0.789SS**  trans-110.6138.1-179.800000112.4
211P44.3Very low41.4Very low126 Ų126129 Ų12982%0.81879%0.791SS**  trans-102.5154.4169.436.4-30.8000113.3
212A32.8Very low40.7Very low94 Ų94127.9 Ų127.978%0.77779%0.789SS**  trans-118.8-173.8173.500000109.6
213P47.1Very low40.1Very low113 Ų113126.8 Ų126.873%0.73478%0.783SS**  -121.7-169.8-125.333.6-13.1000115.8
214Q33Very low39.3Very low183 Ų183128 Ų12886%0.85578%0.781SS**  trans86.8157.6168.8-56.2-174.3-15.300117.8
215S31Very low38.9Very low103 Ų103128.7 Ų128.772%0.7278%0.779SS**  cis-178.4136.9-32.1-88.10000111.1
216T28.8Very low38.5Very low138 Ų138131 Ų13185%0.84778%0.777SS**  trans-168.9126154.322.90000107.7
217A35.3Very low37.8Very low88 Ų88132.4 Ų132.473%0.72778%0.777SS**  77.2130.65300000112.8
218T33.5Very low37.1Very low129 Ų129130.6 Ų130.679%0.79177%0.769SS**  cis-138.1-162.312.8-33.40000108.3
219A36.6Very low36.5Very low79 Ų79125.3 Ų125.365%0.65376%0.758SS**  cis-161.5134.411.300000115.7
220N44.1Very low36.5Very low131 Ų131129.5 Ų129.570%0.70176%0.761SS**  56.9120.7124.4-56.8-14.2000123.5
221F31Very low36.3Very low198 Ų198129.5 Ų129.587%0.86876%0.761SS**  -168.5156.190.2-115.6-86000113.6
222A38.9Very low35.6Very low86 Ų86127.4 Ų127.471%0.71176%0.762SS**  trans8135.3174.300000122.1
223N34Very low35.5Very low129 Ų129126.2 Ų126.269%0.6976%0.759SS**  cis90.3111.130-174.426.5000116.5
224F34.5Very low34.8Very low210 Ų210127.1 Ų127.192%0.92177%0.768SS**  trans-161.8167.3136.7-92.7-64000109.4
225A39.3Very low34.7Very low83 Ų83123.1 Ų123.169%0.68677%0.766SS**  trans-142.9178.7-157.700000117
226H35.3Very low34.7Very low161 Ų161122.2 Ų122.275%0.74577%0.773SS**  trans74.3158.7176.1-87.6-121.2000116.8
227F33.6Very low35.1Very low166 Ų166121.2 Ų121.273%0.72877%0.772SS**  cis-149.6149.717.1-136.5-63.9000114.2
228N35.1Very low35Very low125 Ų125124.4 Ų124.467%0.66878%0.782SS**  trans70.3156153-109.430.2000125
229S36.4Very low35Very low93 Ų93125.9 Ų125.965%0.6579%0.785SS**  trans-128.9175178.558.40000110.4
230H41.7Very low34.9Very low183 Ų183126.5 Ų126.585%0.84779%0.79SS**  trans-153.1167.7151.2-93-58000110.8
231A36.6Very low34.6Very low102 Ų102126.5 Ų126.584%0.84379%0.79SS**  trans-155.4170.9-146.400000115.8
232G28.7Very low34.7Very low82 Ų82122.2 Ų122.285%0.84577%0.771SS**  trans99.6151.4167.300000115.2
233G30.2Very low34.7Very low68 Ų68120.8 Ų120.870%0.70176%0.759SS**  cis161.1150.8-1000000113.7
234S33.1Very low34.7Very low132 Ų132121 Ų12192%0.92376%0.756SS**  trans69.9154.7167.6-59.40000118.1
235A31.9Very low34.9Very low100 Ų100118.1 Ų118.183%0.82674%0.743SS**  cis-172165.5-21.300000110.9
236G29.8Very low34.8Very low83 Ų83120 Ų12086%0.85674%0.742SS**  trans117140.9153.700000117.9
237S37.8Very low34.7Very low118 Ų118119.7 Ų119.783%0.82575%0.745SS**  trans-149.2148.9170.568.20000111.4
238V32.8Very low35.3Very low154 Ų154120.4 Ų120.493%0.93375%0.748SS**  trans-146.4165.2168.5-74.90000111.1
239N32.8Very low35.8Very low161 Ų161120.3 Ų120.386%0.86176%0.755SS**  trans-146.9130.6-168.1167.131000111.6
240A34.2Very low36Very low91 Ų91125 Ų12575%0.75276%0.763SS**  trans166.1161.9160.300000111.4
241N37.9Very low35.8Very low131 Ų131121.3 Ų121.370%0.70176%0.758SS**  cis-167.4152.6-40.1-154.5-1.7000111
242F33.8Very low35.7Very low109 Ų109122.3 Ų122.348%0.47876%0.759SS.*  trans69167.1160.1-89.9-62.5000123.8L510 T512 G513F242-L510 HydrophobicContact CE1-CD2 4.13Å; F242-T512 VanDerWaalsContact CB-O 3.23Å; F242-T512 WeakPolarHBondContact CB-O 3.5Å; F242-T512 WeakPolarHBondContact CD1-O 3.13Å; F242-T512 WeakPolarHBondContact CG-O 3.23Å; F242-G513 VanDerWaalsContact C-C 3.49Å; F242-G513 CarbonylContact C-O 3.21Å
243A39.6Very low35.9Very low55 Ų55123.5 Ų123.546%0.45575%0.754SS.*  trans-157153.5-146.100000119.4T512 G513A243-T512 CarbonylContact C-O 3.53Å; A243-T512 PolarHBondContact N-O 2.98Å; A243-T512 CarbonylContact O-C 3.52Å; A243-G513 PolarHBondContact N-O 3.02Å; A243-G513 WeakPolarHBondContact O-CA 3.19Å; A243-G513 PolarHBondContact O-N 2.74Å
244H33.4Very low36.2Very low134 Ų134125.1 Ų125.162%0.6276%0.761SS**  trans99.5126.4163.1-145.3-101.6000122.3
245F38.4Very low36.5Very low149 Ų149126 Ų12665%0.65476%0.756SS**  trans55.3164.1153.6-81.2-137.1000120.2
246D37.8Very low36.4Very low124 Ų124131.3 Ų131.366%0.66376%0.76SS**  cis-154.3134.814.8-144.5-36.2000113.3
247N32.8Very low36.6Very low153 Ų153130.8 Ų130.882%0.81876%0.755SS**  trans178.6149.3147.2-114.7-91.7000114.8
248F47Very low36.3Very low181 Ų181131.7 Ų131.779%0.79476%0.756SS**  trans-136.6151.9173-105.2-82.4000110.3
249P45.7Very low36.2Very low124 Ų124134.1 Ų134.181%0.80575%0.754SS**  -119160.6121.7-8.728.1000114.9
250K39Very low36Very low190 Ų190131.2 Ų131.283%0.82675%0.747SS**  trans-71.9165.3-179.2-60.9170.1176.4173.10111.1
251S37.3Very low35.8Very low106 Ų106132.9 Ų132.974%0.74175%0.747SS**  cis-160.4175.542.2-49.30000110.3
252S34.5Very low35.6Very low124 Ų124131.7 Ų131.787%0.86775%0.749SS**  cis-147.416519.9-600000112.1
253S33.8Very low35.4Very low106 Ų106134.7 Ų134.774%0.74177%0.765SS**  trans-117.4163.4-178.458.10000114
254A37Very low34.9Very low103 Ų103136.2 Ų136.285%0.85177%0.772SS**  trans-153110159.800000109
255D37.9Very low34.7Very low150 Ų150137.2 Ų137.280%0.80278%0.777SS**  trans-96.1150.4-175.2-78.8-75.6000113.3
256F31.6Very low34.4Very low211 Ų211137.6 Ų137.693%0.92578%0.781SS**  trans-94.2103.4174.4-122.8-91.6000110.6
257G33.1Very low34Very low72 Ų72138 Ų13874%0.74279%0.788SS**  trans-70.8131.3-178.600000113.7
258T31Very low33.9Very low137 Ų137135.7 Ų135.784%0.8479%0.79SS**  trans-127.6130.6165.8-64.30000109
259F31.1Very low33.2Very low205 Ų205132.6 Ų132.690%0.89979%0.791SS**  trans-148.2169.216262.4-94.6000111.3
260S28.4Very low32.5Very low101 Ų101133.2 Ų133.271%0.70679%0.793SS**  trans-134.9149.3-165.7-171.60000112.2
261T31Very low32.2Very low125 Ų125130.6 Ų130.677%0.76779%0.792SS**  trans28.6120.3152.3-59.90000120.2
262S32.8Very low31.9Very low106 Ų106131.5 Ų131.574%0.74180%0.799SS**  -168.8149.8122.8-84.50000114
263Q30.1Very low31.8Very low172 Ų172135.5 Ų135.580%0.80480%0.8SS**  trans33.4117.1153-64.9-177.6-1.500119.7
264S28.9Very low31.6Very low87 Ų87137 Ų13761%0.60881%0.805SS**  81.3120.953.376.30000115.9
265H30Very low31.3Very low156 Ų156137.7 Ų137.772%0.72280%0.803SS**  trans-179.8138.2130.9-94.4-59000114.6
266Q32.1Very low31Very low157 Ų157137.1 Ų137.173%0.73481%0.805SS**  trans58.1105.3138.1-64.9179.395.400123.2
267T28.7Very low31.1Very low133 Ų133135 Ų13582%0.81680%0.803SS**  29.9125.7123.252.10000122.4
268A30.2Very low30.9Very low103 Ų103140.9 Ų140.985%0.85181%0.809SS**  trans-152.2156.1140.900000110.4
269S34Very low30.8Very low116 Ų116139 Ų13981%0.81181%0.807SS**  trans-140.5122.7-174.3-58.30000113.5
270T30.6Very low30.8Very low138 Ų138132.8 Ų132.885%0.84780%0.801SS**  trans-146.3110.5164.841.40000108.1
271V32.8Very low31Very low134 Ų134136.1 Ų136.181%0.81281%0.81SS**  61.6101.276.1-178.50000113.6
272S30.4Very low31.1Very low126 Ų126139.4 Ų139.488%0.88182%0.817SS**  trans-162.6137.4134.6-83.40000110.9
273K33Very low31.3Very low207 Ų207140.7 Ų140.790%0.982%0.82SS**  trans-114.7144.1165-69.5178.8179176.60107.8
274V27.9Very low31.7Very low138 Ų138136.9 Ų136.984%0.83682%0.818SS**  trans-164.9150.3142.4129.50000108.6
275S31.8Very low32.2Very low118 Ų118140.7 Ų140.783%0.82583%0.832SS**  trans-114139.3-178-520000111.1
276T31.8Very low32.8Very low137 Ų137141.6 Ų141.684%0.8483%0.833SS**  trans-146.5143164.89.10000110.8
277N32.9Very low33.4Very low166 Ų166144.1 Ų144.189%0.88884%0.838SS**  trans-89.9145.5-178.9-67.4-75000111.3
278K28.8Very low34Very low197 Ų197143.2 Ų143.286%0.85784%0.843SS**  160126.5106.7-176.9167.1-179.8179.10114.2
279A29.8Very low34.6Very low98 Ų98141.7 Ų141.781%0.8183%0.831SS**  trans41.2119.315200000121.7
280G30Very low34.9Very low74 Ų74144.8 Ų144.876%0.76384%0.837SS**  trans-162.6136.5155.100000109.4
281L32.3Very low35.3Very low171 Ų171142.7 Ų142.790%0.89583%0.834SS**  trans-65.8146.5177.4-81.564.3000110.7
282Q34Very low35.8Very low194 Ų194144 Ų14491%0.90784%0.836SS**  -151.5155.5129.9-79.5-135.89.800110.7
283T36.4Very low36.6Very low132 Ų132146.1 Ų146.181%0.8184%0.837SS**PPolyproline II helixtrans-87.3137.6-176.2-58.50000110.6
284A38.3Very low37Very low92 Ų92143.1 Ų143.176%0.7683%0.831SS**PPolyproline II helixtrans-83.5137.818000000113
285D39.9Very low37.8Very low168 Ų168144 Ų14490%0.89883%0.831SS**PPolyproline II helixtrans-65.7141.9176.1-68-70.8000113.4
286K43.2Very low38.6Very low175 Ų175145.8 Ų145.876%0.76183%0.83SS**PPolyproline II helixtrans-98157.2165-92.9-179.1171.7177.60110.3
287Y44Very low38.9Very low210 Ų210149.1 Ų149.182%0.82483%0.833SS**  trans8337.6172.6-53-70.3000118.6A289Y287-A289 VanDerWaalsContact C-N 3.33Å; Y287-A289 PolarHBondContact O-N 3.49Å
288A42.2Very low39.2Very low113 Ų113147.3 Ų147.393%0.93483%0.833SS**  trans-81.178.7147.500000109.9
289A42.5Very low39.5Very low72 Ų72143 Ų14360%0.59584%0.835SS**  trans-151.251.5-167.500000116.6Y287Y287-A289 VanDerWaalsContact C-N 3.33Å; Y287-A289 PolarHBondContact O-N 3.49Å
290L39.6Very low39.6Very low180 Ų180142.5 Ų142.594%0.94284%0.839SS**  trans-149.779.3159.7-80.4-172.4000110.7
291A39.7Very low39.9Very low94 Ų94148.3 Ų148.378%0.77785%0.846SS**  trans-152.836.9-17800000115.1
292N43.6Very low39.8Very low161 Ų161144.3 Ų144.386%0.86185%0.846SS**  trans-163.7112.4162.3-124.6-94.3000111.7
293L45.9Very low39.6Very low172 Ų172139.1 Ų139.190%0.90185%0.845SS**  trans-170.562162-114.7176.7000111
294D42.6Very low39.5Very low144 Ų144139.5 Ų139.577%0.7784%0.842SS**  trans-148.284171.1-164.5-81.5000109.9
295N45.1Very low39.2Very low156 Ų156143.6 Ų143.683%0.83485%0.845SS**  trans-173.950.2162.7-115.4-83.6000113.6
296I47.8Very low38.7Very low155 Ų155139.6 Ų139.680%0.79584%0.844SS**  trans-134.478.9166.3-54.4-178.7000109.5
297F38Very low38.3Very low208 Ų208137.8 Ų137.891%0.91285%0.853SS**SBendtrans-171.463.7156.1-99.1-59.2000111.3
298S38.7Very low37.6Very low127 Ų127131.4 Ų131.489%0.88885%0.851SS**  trans-160.859.6170.4-82.20000113.7
299A36.3Very low36.9Very low108 Ų108136 Ų13689%0.89385%0.851SS**  trans-160.2126.3159.900000109.3
300G31.6Very low36.2Very low87 Ų87135.3 Ų135.390%0.89785%0.85SS**  trans164.172.5-178.100000113.9
301Q36Very low35.8Very low196 Ų196132.3 Ų132.392%0.91684%0.839SS**  trans-143.198.8179.8-172.1179.525.200112.3
302G30.3Very low35.2Very low86 Ų86134.7 Ų134.789%0.88785%0.845SS**  trans66.8173.6159.600000118.2
303G30.6Very low34.5Very low86 Ų86130.8 Ų130.889%0.88784%0.843SS**  trans121105.6169.500000114.2
304D32.8Very low33.8Very low140 Ų140132.9 Ų132.975%0.74985%0.845SS**  trans-95.2164-179.9-169.9-132.7000112.1
305Q33.7Very low33.2Very low178 Ų178130.3 Ų130.383%0.83284%0.843SS**  trans74.8146.4166.1-43.5-173.515.300120.5
306G29.6Very low33.2Very low84 Ų84128.3 Ų128.387%0.86684%0.839SS**  trans148.6108.9163.600000114.8
307S33.8Very low32.5Very low136 Ų136128 Ų12895%0.95184%0.844SS**  trans-106.3145174.8-177.20000111.3
308G28.8Very low32.1Very low77 Ų77121.7 Ų121.779%0.79484%0.838SS**  trans-174.2111.9-179.400000117.1
309F27.5Very low31.7Very low210 Ų210121.7 Ų121.792%0.92184%0.837SS**  trans-77.9154.4166.8-165.5-91.9000109.7T311F309-T311 HydrophobicContact CE1-CG2 4.4Å
310G29.3Very low31.4Very low57 Ų57122.4 Ų122.459%0.58883%0.83SS**  cis175.3-153.22.100000111.9
311T29.6Very low31.4Very low116 Ų116124.5 Ų124.571%0.71283%0.825SS**  trans70.989.9161.370.90000123.7F309F309-T311 HydrophobicContact CE1-CG2 4.4Å
312T28.4Very low31.1Very low144 Ų144120.2 Ų120.288%0.88382%0.817SS**  50.1127.5120.158.20000125.9
313G28.6Very low31.2Very low80 Ų80122.3 Ų122.383%0.82581%0.813SS**  trans117149.2140.200000117.2
314K31.1Very low31.5Very low216 Ų216124.2 Ų124.294%0.93981%0.809SS**  cis-159154.8-16.3-165175-178.4-179.60108.8
315A29.9Very low31.4Very low89 Ų89122 Ų12274%0.73681%0.805SS**  trans-84.7179.9-172.300000115.1
316P45.8Very low31.2Very low115 Ų115122.8 Ų122.875%0.74781%0.808SS**  -151.2166.189.143-26.3000118.3
317V32.4Very low31.3Very low148 Ų148123.7 Ų123.790%0.89780%0.801SS**  trans23.9147.1155.8-54.40000122.3
318G29.6Very low31.2Very low76 Ų76123 Ų12378%0.78480%0.796SS**  cis-173.3163.50.200000108.4
319S30.1Very low31.3Very low126 Ų126123.5 Ų123.588%0.88179%0.793SS**  -161-174.957.4-165.90000111.4
320V30.9Very low31.8Very low123 Ų123118.6 Ų118.675%0.74579%0.785SS**  trans-115.1148.5-161-63.80000116.6
321V30.5Very low32.5Very low131 Ų131121.3 Ų121.379%0.79480%0.795SS**  trans-179.195.4133.5157.60000104.4
322S29.2Very low33.2Very low107 Ų107122.9 Ų122.975%0.74880%0.799SS**  73.888.476-60.60000114.2
323V33.7Very low34.4Very low130 Ų130125.7 Ų125.779%0.78880%0.799SS**  trans-121138.5161.2177.50000107.3S325V323-S325 PolarHBondContact O-N 2.97Å
324P36.8Very low35.5Very low126 Ų126132.4 Ų132.482%0.81880%0.801SS**  trans-70.5119-179.5-18.332.4000112.6
325S29.9Very low36.2Very low94 Ų94126 Ų12666%0.65779%0.788SS**  trans-71.6157.9157.8-570000110.1V323V323-S325 PolarHBondContact O-N 2.97Å
326H30.1Very low36.8Very low194 Ų194126.7 Ų126.790%0.89879%0.794SS**  -170.8148.8108.4-99.4-70.5000111.4
327S31.5Very low36.5Very low103 Ų103129.1 Ų129.172%0.7280%0.8SS**  trans-129.5154.1-179.551.90000109.9
328S30.9Very low37.3Very low120 Ų120126.2 Ų126.284%0.83979%0.791SS**  trans172.8160.1144.6-830000112
329A31.3Very low38.2Very low89 Ų89131.4 Ų131.474%0.73680%0.795SS**  trans55.4104.9162.200000117.4
330S38.3Very low39.1Very low107 Ų107133 Ų13375%0.74879%0.793SS**  87.2130.656.772.90000114.1
331S43.3Very low39.7Very low114 Ų114134.6 Ų134.680%0.79780%0.797SS**  trans82.1156.5-178.2-56.60000116.4
332D44.7Very low40.6Very low149 Ų149134.1 Ų134.180%0.79780%0.799SS**  trans91.987172-57.3-10.7000118.5
333K54.8Low41.4Very low202 Ų202134.5 Ų134.588%0.87880%0.797SS**SBendtrans-94.36.1177.9-86.9-174.4172.2-178.60115.6
334Y49.9Very low41.7Very low222 Ų222138.1 Ų138.187%0.87180%0.803SS**SBendtrans-136.225.4-166.4-84.8-77.9000115.9
335A45.6Very low41.5Very low82 Ų82137.6 Ų137.668%0.67880%0.802SS**  trans-92.3-26.5178.800000115L337A335-L337 VanDerWaalsContact C-N 3.28Å; A335-L337 PolarHBondContact O-N 3.21Å
336A42.6Very low41.6Very low102 Ų102139 Ų13984%0.84381%0.812SS**THydrogen-bonded Turntrans-83.537.2-165.100000115.9
337L40.6Very low41.8Very low167 Ų167134.8 Ų134.887%0.87481%0.811SS**THydrogen-bonded Turntrans-133.411.9176.8-72176.8000114.3A335A335-L337 VanDerWaalsContact C-N 3.28Å; A335-L337 PolarHBondContact O-N 3.21Å
338A48.7Very low41.9Very low87 Ų87134.4 Ų134.472%0.71981%0.814SS**SBendtrans-94.7-14.9178.400000114.7
339E49.4Very low41.8Very low185 Ų185135.7 Ų135.786%0.86482%0.817SS**SBendtrans-114.748.6-168.4-63.2-161.8132.700114.5
340L48.5Very low41.9Very low159 Ų159136.8 Ų136.883%0.83282%0.819SS**SBendtrans-135.218.4170.1-79.2-178.5000115
341D43.5Very low41.7Very low156 Ų156137.6 Ų137.683%0.83482%0.824SS**SBendtrans-117.438.7179.6-161.440.9000113.3
342S49Very low41.3Very low121 Ų121140.1 Ų140.185%0.84683%0.829SS**SBendtrans-150.624.5-179.2-75.80000115.4
343V45.1Very low40.6Very low116 Ų116137.4 Ų137.470%0.70383%0.827SS**SBendtrans-123.95.9178.6-68.20000115.3
344F40.2Very low39.5Very low205 Ų205138.7 Ų138.790%0.89983%0.828SS**  trans-124.765.9169.8-95.3-84000112.5
345S32.5Very low38.7Very low115 Ų115134.1 Ų134.180%0.80482%0.823SS**SBendtrans-146.189.3159.1-82.50000111
346S33.6Very low38.7Very low125 Ų125135.5 Ų135.587%0.87483%0.826SS**  trans57104.1152.1-58.10000119.5
347A33.1Very low38Very low105 Ų105136.2 Ų136.287%0.86882%0.819SS**  trans-122.275.5154.400000110.3
348A33.5Very low37.5Very low95 Ų95132.7 Ų132.779%0.78581%0.809SS**  trans-87.2122.3165.800000108.9S350A348-S350 PolarHBondContact O-N 2.76Å
349T30.2Very low36.8Very low147 Ų147136.1 Ų136.190%0.90282%0.815SS**  trans-78.9114-168.3-310000112.6
350S31.9Very low35.9Very low112 Ų112131 Ų13178%0.78381%0.805SS**  trans-148.3146.9159.259.30000110.4A348A348-S350 PolarHBondContact O-N 2.76Å
351S34.9Very low35.2Very low123 Ų123129.3 Ų129.386%0.8681%0.806SS**  trans-91.5139.9-163.4-55.10000113.6
352N33.9Very low34.6Very low168 Ų168127.1 Ų127.190%0.89880%0.803SS**  trans-71.3140.4174.4-78.4-38.1000113.3
353A30.3Very low33.9Very low91 Ų91126.5 Ų126.575%0.75280%0.799SS**  trans-155.872.3155.500000113.1
354Y33Very low33.3Very low230 Ų230127 Ų12790%0.90280%0.801SS**  trans67.3161.5158.2-71.8-84.1000121.1
355T32.7Very low33Very low125 Ų125127.3 Ų127.377%0.76780%0.803SS**  trans-118.8-174.4-163.250.80000109.2
356P45Very low33Very low112 Ų112124.8 Ų124.873%0.72780%0.795SS**  cis-145.4-167.215.237.3-12.4000117.6
357T28.6Very low33Very low116 Ų116125.7 Ų125.771%0.71280%0.795SS**  trans11290.1147-52.80000118
358S30.6Very low33.1Very low94 Ų94127.1 Ų127.166%0.65779%0.793SS**  trans77129.4132.5-56.40000122.7
359N33.2Very low33.5Very low159 Ų159128.4 Ų128.485%0.8579%0.793SS**  trans68.1153147.9-60.3-4.4000118.5
360A31.3Very low33.5Very low78 Ų78128.7 Ų128.765%0.64579%0.794SS**  cis-165.4162.4-2900000109
361S32.4Very low33.4Very low122 Ų122127 Ų12785%0.85379%0.794SS**  trans60.6114155.1-57.10000119.9
362S32.5Very low33.1Very low111 Ų111125.7 Ų125.778%0.77679%0.792SS**  trans-74.3138.4162.953.30000113.4
363S33.4Very low33Very low108 Ų108123.5 Ų123.576%0.75579%0.789SS**  trans-163.3117153.6-77.10000108
364V33.7Very low32.9Very low125 Ų125123.3 Ų123.376%0.75879%0.788SS**  65.1126.470.1-47.10000115.9
365F33.5Very low32.8Very low213 Ų213120.7 Ų120.793%0.93478%0.784SS**  trans51.2104.7165.8-76.5-80.6000121.3
366G31.2Very low32.7Very low61 Ų61120.6 Ų120.663%0.62978%0.783SS**  102.4167.9101.600000120.5
367T34.3Very low32Very low145 Ų145123.1 Ų123.189%0.8979%0.785SS**  trans73.8153.1175.571.50000118.3
368V35.7Very low32.8Very low135 Ų135123.1 Ų123.182%0.81879%0.787SS**  trans-125.7144.1-177.5-174.20000107.8
369P40.2Very low32.8Very low121 Ų121122.5 Ų122.579%0.78679%0.788SS**  trans-128.4153.9145.536.1-26.4000113.4
370V31.4Very low32.7Very low153 Ų153120.1 Ų120.193%0.92778%0.783SS**  trans-81.9140.6171172.30000109.6
371G29.5Very low33Very low76 Ų76122.7 Ų122.778%0.78480%0.797SS**  trans-172.8127.617000000111.6
372A29.3Very low32.9Very low97 Ų97120.2 Ų120.280%0.80279%0.79SS**  trans-112149.2179.500000111
373S30.6Very low33.8Very low121 Ų121121.3 Ų121.385%0.84680%0.795SS**  173.3131.7130-79.70000114.6
374A29.5Very low33.9Very low88 Ų88120.3 Ų120.373%0.72779%0.793SS**  trans59.9119130.900000123.3
375Q29.9Very low34.7Very low175 Ų175119.5 Ų119.582%0.81879%0.79SS**  109.7137.6118-147.3167.3-33.900121.8
376T31.2Very low34.6Very low122 Ų122119.5 Ų119.575%0.74879%0.791SS**  trans74.890.5157.222.90000122.5
377Q31.3Very low34.7Very low165 Ų165120.1 Ų120.177%0.77180%0.797SS**  -17153.4120.3-85.2-76.9-31.800116.6A379Q377-A379 VanDerWaalsContact OE1-N 3.12Å
378P45.2Very low34.5Very low117 Ų117118 Ų11876%0.7679%0.794SS**  -149.8156.367.940.5-21.3000120.5
379A30.1Very low34.6Very low81 Ų81118.1 Ų118.167%0.66980%0.795SS**  trans71.3148.914400000119.6Q377Q377-A379 VanDerWaalsContact OE1-N 3.12Å
380S31.5Very low34.9Very low108 Ų108118.5 Ų118.576%0.75580%0.798SS**  cis-166.3139.8-11.848.40000112.1
381S35.9Very low35.3Very low132 Ų132116.4 Ų116.492%0.92379%0.79SS**  trans171.1159.8142.640.80000112
382G32.2Very low35.7Very low70 Ų70118.9 Ų118.972%0.72279%0.79SS**  trans-156.5-167.6172.600000109.5
383P49.8Very low36.3Very low135 Ų135121.5 Ų121.588%0.87779%0.791SS**  cis-119.6-176.28.541.3-28.5000114.6
384A36.8Very low37.1Very low87 Ų87121.5 Ų121.572%0.71979%0.788SS**  trans-89.2-172.7173.500000112.3
385P50.4Low37.4Very low107 Ų107127.1 Ų127.170%0.69580%0.796SS**  -15616583.943.6-25.3000118.6
386F31.6Very low37.7Very low214 Ų214125.1 Ų125.194%0.93980%0.795SS**  trans59.4151.2165.2-60.8-68000119.1
387G32Very low37.8Very low74 Ų74124 Ų12476%0.76380%0.798SS**  cis-150.8178.41.400000112.4
388A31.4Very low38Very low100 Ų100120.8 Ų120.883%0.82680%0.8SS**  trans-102.3156.8-158.400000116.8
389T37.8Very low37.4Very low138 Ų138121.8 Ų121.885%0.84781%0.805SS**  trans-141.1144.5159.255.40000110.7
390P46.6Very low37.6Very low129 Ų129121.2 Ų121.284%0.83881%0.807SS**  trans-125.9159.8156.137.2-26.7000112.5
391S38Very low38.7Very low108 Ų108121.9 Ų121.976%0.75581%0.808SS**  trans-101.8166.6178.155.50000112.5
392T39.5Very low38.6Very low129 Ų129121.3 Ų121.379%0.79180%0.804SS**  170.4150.9128.4-720000111.3
393N41.2Very low38.8Very low152 Ų152122.9 Ų122.981%0.81381%0.81SS**  trans-87.3155.5-175.9-46-58.2000113.6
394P47.1Very low38Very low121 Ų121121 Ų12179%0.78681%0.807SS**  trans-123.3153.5159.137.8-26.9000114.3
395F36.2Very low37.8Very low205 Ų205122.6 Ų122.690%0.89981%0.812SS**  trans-144.8152171.7-105.3-82.9000109.8
396V36.8Very low37.2Very low133 Ų133122.4 Ų122.481%0.80681%0.813SS**  trans77.281.9166.1-154.90000121.1
397A33.3Very low37.8Very low98 Ų98118.3 Ų118.381%0.8181%0.806SS**  59.2161.2114.500000126.4
398A35.5Very low38.2Very low99 Ų99121 Ų12182%0.81880%0.803SS**  trans83.9144169.900000117.2
399T32.4Very low38.8Very low138 Ų138122.2 Ų122.285%0.84780%0.802SS**  cis-136.8167.29.451.20000113.9
400G32.7Very low39.1Very low69 Ų69124.9 Ų124.971%0.71180%0.802SS**  trans-91.9-150.1170.100000114.1
401P55.3Low38.6Very low122 Ų122127.1 Ų127.179%0.79280%0.802SS**  cis-141.9179.76.343-24.8000117.5
402S33.4Very low38.6Very low120 Ų120127.9 Ų127.984%0.83980%0.802SS**  trans142.1152.7139.5-63.80000116.9
403A36.1Very low38.3Very low102 Ų102129.9 Ų129.984%0.84381%0.808SS**  trans-80.2173.5-167.300000115.3
404A34.1Very low38Very low97 Ų97126.5 Ų126.580%0.80280%0.801SS**  cis-163.2-165.240.400000116.5
405S33.4Very low37.3Very low120 Ų120132.9 Ų132.984%0.83981%0.81SS**  trans-68.1-179.9-168.8-350000116.8
406S37.7Very low37Very low102 Ų102126.9 Ų126.971%0.71381%0.806SS**  cis-165.7146.216.3540000116.4
407T42.6Very low36.8Very low128 Ų128124.7 Ų124.779%0.78580%0.802SS**  trans61.8137.6135.1-46.70000125.3
408N40.3Very low36.6Very low132 Ų132126.6 Ų126.671%0.70680%0.804SS**  trans-46.3160.8174.2-40.5-41.2000120.4
409P45.2Very low36.5Very low124 Ų124127 Ų12781%0.80581%0.806SS**  trans-113.1142.6150.537-26.6000114
410F43.3Very low36.7Very low194 Ų194125.2 Ų125.285%0.85181%0.806SS**  trans-158.7169.7175.2-99.5-67.2000111.7
411Q37.2Very low36.8Very low176 Ų176127.6 Ų127.682%0.82281%0.807SS**  trans73.1126.9170-67.4-176.71.600116.2
412T36.9Very low35.9Very low125 Ų125131.5 Ų131.577%0.76781%0.812SS**  cis89.5118.939.864.60000115.7
413N33.4Very low36Very low170 Ų170128.9 Ų128.991%0.90980%0.804SS**  trans-161.1-179.8138.3-141.6-25.9000112.2
414A34.8Very low36Very low82 Ų82130.4 Ų130.468%0.67880%0.803SS**  trans-144.5173.6-164.700000116.8
415R33.1Very low36.1Very low254 Ų254130.4 Ų130.496%0.95880%0.803SS**  trans87133161.1-64.8-178.3167.9180-3.1121.2
416G30Very low36.2Very low79 Ų79129.3 Ų129.381%0.81480%0.795SS**  trans106.2146.6152.900000116.4
417A32.1Very low36.1Very low88 Ų88132 Ų13273%0.72780%0.799SS**  cis-166.9173.1-16.200000111.8
418T30.4Very low35.9Very low138 Ų138130.9 Ų130.985%0.84780%0.796SS**  trans74.4130.5158.460.20000123.7
419A31.6Very low36Very low106 Ų106133.1 Ų133.188%0.87680%0.804SS**  trans64.3152150.200000120.3
420A38.2Very low36.4Very low101 Ų101133.3 Ų133.384%0.83581%0.805SS**  cis-142.8-163.7600000113.7
421T33.5Very low36.5Very low120 Ų120129.1 Ų129.174%0.73681%0.806SS**  trans-115.6169.7-153.3-51.40000116.5
422F36.8Very low36.3Very low203 Ų203124.4 Ų124.489%0.8981%0.806SS**  trans85144.3176.6-63.2-90.2000115.3
423G35.9Very low36.1Very low66 Ų66129.3 Ų129.368%0.6882%0.817SS**  cis163165.2-3.200000110.2
424T36.1Very low36.1Very low133 Ų133124.8 Ų124.882%0.81681%0.81SS**  cis-173151.8-12.7310000109.7
425A35.8Very low36.3Very low97 Ų97127.5 Ų127.580%0.80282%0.818SS**  trans68161167.900000117.2
426S35.2Very low37.2Very low97 Ų97121.8 Ų121.868%0.67881%0.814SS**  cis-165.6150.1-16.4-112.30000113.9
427M35.6Very low37.5Very low160 Ų160122.4 Ų122.479%0.78881%0.811SS**  trans55.2114.6148.9-51.4-51.6170.300125
428S39Very low37.5Very low103 Ų103125.9 Ų125.972%0.7281%0.813SS**  63.6123.9118.6-52.90000125.6
429M42.8Very low37.5Very low179 Ų179128.7 Ų128.788%0.88281%0.809SS**  23.3149.2120.5-63.6-62.5-176.600120.7
430P53.6Low37.5Very low128 Ų128128.4 Ų128.483%0.83180%0.801SS**  cis-146.6-155.341.442.6-20.5000116.6
431A43.9Very low37.3Very low106 Ų106131.7 Ų131.788%0.87680%0.803SS**  trans-107.1166.3-16800000115.9
432G34Very low38.3Very low78 Ų78131.2 Ų131.280%0.80480%0.802SS**  trans-169.3150.2174.800000116
433F33.3Very low38.2Very low228 Ų228127.8 Ų127.8100%180%0.798SS**  trans-78.2162.6-177.9-95.7-119.1000114.9
434G32.3Very low38.3Very low75 Ų75130.1 Ų130.177%0.77380%0.804SS**  trans157.5134.2151.500000117.1
435T39.6Very low38.3Very low139 Ų139132.9 Ų132.985%0.85381%0.805SS**  trans-117.2165.1169.259.20000110.8
436P52.6Low38.4Very low134 Ų134132.7 Ų132.787%0.8780%0.798SS**  -145.3-166.397.836-16.8000114.3
437A34.8Very low38.2Very low91 Ų91132 Ų13275%0.75281%0.806SS**  trans-123.9176.7-165.600000114.5
438Q31.9Very low38.3Very low162 Ų162129.9 Ų129.976%0.75781%0.807SS**  trans172.3149.2139-93.5-70-90.300114.4
439Y30.5Very low38.1Very low197 Ų197135.2 Ų135.277%0.77382%0.817SS**  trans63.1156.2165-84.2-122000119.7
440S31.9Very low37.9Very low100 Ų100134.4 Ų134.470%0.69981%0.811SS**  cis-166.7165.4-29.9-96.90000112.1
441L34.6Very low37.2Very low170 Ų170136.6 Ų136.689%0.8981%0.811SS**  trans-76.7-174.3-175.7-67.2163.5000114.6
442P54.3Low37.6Very low109 Ų109136.8 Ų136.871%0.70880%0.803SS**  cis-140.1174.8-0.142.7-25000118.1
443T35.3Very low37.7Very low132 Ų132137.8 Ų137.881%0.8180%0.804SS**  trans166.3129.2135.637.30000108.9
444S36.7Very low37.9Very low114 Ų114136.5 Ų136.580%0.79780%0.798SS**  75129.154.3-59.90000113.4
445F36.3Very low38.7Very low192 Ų192138.8 Ų138.884%0.84280%0.799SS**  cis-157.9140.45.6170.1-95.9000113.4
446S37.4Very low38.6Very low93 Ų93136.8 Ų136.865%0.6580%0.797SS**  trans27.3137.5157.1-45.90000125.2
447G32.4Very low37.7Very low82 Ų82140 Ų14085%0.84580%0.8SS**  trans-148.1136.6144.800000109.3
448S37.7Very low37.7Very low115 Ų115140.8 Ų140.880%0.80481%0.807SS**  trans-125.7145.7-160.752.10000115.4
449F34.5Very low37.8Very low216 Ų216137 Ų13795%0.94780%0.803SS**  trans-157.3160.4151.2-131.8-91.5000112
450Q39.2Very low38Very low161 Ų161137.2 Ų137.275%0.75281%0.808SS**  trans-110.6138.3-159-16680.66.400114.7
451Q39Very low38.9Very low175 Ų175138.2 Ų138.282%0.81881%0.812SS**  trans-139.5153.2158.7-84.3-62.9-75.900110.5
452P51.9Low39.1Very low110 Ų110138.2 Ų138.271%0.71481%0.808SS**  trans-88.4161.4-169.835.5-36.1000114.4
453A35.6Very low38.1Very low99 Ų99142.2 Ų142.282%0.81882%0.817SS**  trans-105.1154.4-179.100000113.4
454F37.6Very low38Very low200 Ų200141.6 Ų141.688%0.87781%0.813SS**  trans-107.8149.4164.8-81.9-91.7000110.4
455P49.6Very low37.7Very low123 Ų123139.6 Ų139.680%0.79980%0.804SS**  trans-79.1157.7-17932.8-35.6000113.4
456A35.9Very low37.4Very low98 Ų98140.4 Ų140.481%0.8181%0.807SS**  trans-87.4166.4-176.700000114.2
457Q35.1Very low37.1Very low202 Ų202140.9 Ų140.994%0.94481%0.81SS**  trans-128.5161.5162.8-74.6-166.2-26.300111.1
458A35Very low37Very low107 Ų107145.4 Ų145.488%0.88481%0.81SS**  trans-92.9176-162.500000114.9
459A33Very low36.6Very low82 Ų82147 Ų14768%0.67881%0.805SS**  trans-113.3-167.2-173.500000113.4
460F35.4Very low37.1Very low202 Ų202142.1 Ų142.189%0.88679%0.794SS**  trans82.6150.9177.6-57.4-78.2000116.9
461P50.3Low36.6Very low121 Ų121142 Ų14279%0.78680%0.799SS**  cis-137.1178.5-37.137.6-21.1000115.4
462Q38.3Very low36.2Very low170 Ų170137.1 Ų137.179%0.79480%0.796SS**  trans-77.7154.6174.9175.3-17118.300113.7
463Q34.1Very low35.3Very low193 Ų193137.3 Ų137.390%0.90281%0.807SS**  trans-153.4170.8153.9-117.9177.923.200113.3
464T33Very low35Very low118 Ų118136.4 Ų136.472%0.72481%0.807SS**  trans-151.2160.2-157.7-32.40000113.2
465A30.5Very low34.6Very low73 Ų73137 Ų13760%0.60381%0.81SS**  trans88.1107.4146.300000122.8
466F29.7Very low33.8Very low208 Ų208135.3 Ų135.391%0.91281%0.805SS**  trans64159.7140.7-62.1-64.6000120.1
467S31.4Very low33.5Very low103 Ų103136.2 Ų136.272%0.7280%0.801SS**  cis-158.6161.130.561.20000117.7
468Q29.2Very low33.4Very low177 Ų177136.5 Ų136.583%0.82780%0.8SS**  trans63.7139.4143.3-71.6-87.266.400125.9
469Q29.4Very low33.3Very low150 Ų150134.9 Ų134.970%0.70179%0.793SS**  trans-59.7178.8164.7-83.7-96.6-31.900115.1
470P45.9Very low33.4Very low112 Ų112138.7 Ų138.773%0.72780%0.797SS**  cis-148.8175.12544.6-23.9000121.3
471N29.1Very low33.2Very low158 Ų158135.7 Ų135.785%0.84580%0.795SS**  trans30.6141.7146.6-78.1-5.1000126.2
472G29.6Very low32.5Very low74 Ų74138.9 Ų138.976%0.76380%0.797SS**  trans144.3114.915600000111.8
473A32.7Very low33Very low114 Ų114136 Ų13694%0.94279%0.793SS**  cis85.3112.439.500000114.8
474G30.2Very low32.9Very low79 Ų79133.8 Ų133.881%0.81479%0.792SS**  trans152.591.2168.100000119.7
475F29.2Very low33.2Very low214 Ų214133.5 Ų133.594%0.93979%0.79SS**  trans12.3159.2144.6-99.5-97.9000126.7
476A32.8Very low33.7Very low86 Ų86136.3 Ų136.371%0.71180%0.8SS**  trans77150.6156.300000118.9
477T30.1Very low35.2Very low117 Ų117131.5 Ų131.572%0.71879%0.79SS**  cis131.6146.2-7-74.90000111.5
478F33.1Very low35.5Very low209 Ų209135.7 Ų135.792%0.91780%0.795SS**  trans83.4143-170.9-63.9-81.9000115.7
479G31.6Very low35.7Very low72 Ų72130.5 Ų130.574%0.74279%0.789SS**  cis-169179.30.900000116.5
480Q36.1Very low36.1Very low163 Ų163131.8 Ų131.876%0.76280%0.795SS**  trans-55.6161.6-178.8-72.8-103.817.600115.3
481T31.4Very low35.6Very low138 Ų138133.6 Ų133.685%0.84780%0.804SS**  -162.9-166.362.837.90000114.3
482K35.1Very low35.9Very low188 Ų188130.8 Ų130.882%0.81780%0.802SS**  trans-115.4170.8-159-95.8-175.6177.2-1790116
483P48.8Very low36.1Very low111 Ų111132.4 Ų132.472%0.72181%0.808SS**  trans-101.7-179.2-17241.3-37.8000116.1
484V32.7Very low36.1Very low145 Ų145132.2 Ų132.288%0.87981%0.807SS**  trans-141.5162.1-178.41780000110.6
485V37.9Very low36.2Very low113 Ų113131.7 Ų131.769%0.68580%0.802SS**  -169.7104-82.6152.40000110.4
486T41.4Very low36.6Very low131 Ų131128.7 Ų128.780%0.80480%0.8SS**  trans56.5-158.3157.6-6.70000116.5
487P60.6Low36.8Very low108 Ų108129.5 Ų129.570%0.70180%0.801SS**  cis-105.9-159-2.646.1-34.6000112.7
488F38.3Very low37.2Very low191 Ų191129.3 Ų129.384%0.83880%0.804SS**  cis-154.8158.1-0.6-151.3-78.3000109.6
489G34.4Very low37.8Very low67 Ų67127.3 Ų127.369%0.69180%0.803SS**  trans144.7129.8157.700000116.7
490Q37.4Very low38.5Very low177 Ų177129.4 Ų129.483%0.82780%0.804SS**  trans-139.9151.6-176.6-58169.1-85.900113.1
491V34.7Very low38.5Very low151 Ų151131.8 Ų131.892%0.91581%0.812SS**  trans-151.7153.1132.4168.10000107
492A35.7Very low38.9Very low99 Ų99133.4 Ų133.482%0.81881%0.812SS**  trans-128.8151178.600000112.9
493A33.7Very low38.9Very low107 Ų107131 Ų13188%0.88481%0.813SS**  trans-153.3155.2165.900000109.6
494A33.3Very low38.2Very low110 Ų110129.3 Ų129.391%0.90982%0.816SS**  trans-113.1152.7-179.700000111.5
495G31.5Very low38.5Very low69 Ų69127.1 Ų127.171%0.71181%0.813SS**  trans176.4103.817400000116.6
496V37.3Very low39.1Very low150 Ų150127.6 Ų127.691%0.90982%0.819SS**  trans61.3138.2144.4-170.80000119.4
497S37.2Very low38.9Very low103 Ų103128.2 Ų128.272%0.7282%0.823SS**  trans-103.5157.1175.355.10000112.6
498S39.2Very low37.6Very low114 Ų114126.7 Ų126.780%0.79783%0.827SS**  trans-163.599.5157.5-83.90000111.2
499N44.9Very low37.4Very low167 Ų167127.3 Ų127.389%0.89383%0.832SS**  trans-144.294.4165.2-109.7-14000107.5F501N499-F501 PolarHBondContact O-N 3.22Å
500P46.3Very low37.4Very low115 Ų115131 Ų13175%0.74784%0.835SS**  trans-92104-171.733.1-30.9000111.8
501F37.2Very low37.8Very low213 Ų213126.4 Ų126.493%0.93482%0.82SS**  trans-17193.6142.5-95.2-61.1000109.8N499N499-F501 PolarHBondContact O-N 3.22Å
502M39.6Very low37.8Very low172 Ų172124.2 Ų124.285%0.84781%0.808SS**  trans-74.9161.7153.9-59.5175.365.900107.6
503T35.1Very low37.8Very low137 Ų137121.3 Ų121.384%0.8479%0.787SS**  cis-149.3169.731.948.30000109.4
504G34.6Very low37.8Very low77 Ų77119.8 Ų119.879%0.79477%0.77SS**  cis174.9156.8-2.400000109.2
505A37.7Very low38.1Very low98 Ų98120 Ų12081%0.8177%0.765SS**  trans-103.9171.2-18000000111.7
506P50.9Low38.4Very low123 Ų123121.5 Ų121.580%0.79976%0.764SS**  -146.3168.578.736.7-16.9000118.1
507T36.9Very low38.6Very low145 Ų145120.4 Ų120.489%0.8976%0.758SS**  trans-47.2154.3178.250.80000120.6
508G33.4Very low39.2Very low76 Ų76122.4 Ų122.478%0.78476%0.761SS**  trans-163.4156.1163.200000113.5
509Q34.9Very low39.6Very low203 Ų203122 Ų12295%0.94976%0.756SS**  trans-99.9168.8-164.5-67.5160.9-65.300116.5
510L34.1Very low39.4Very low144 Ų144123.5 Ų123.575%0.75476%0.755SS**  trans-95.7164.4172.4-97.1166.6000111.3F242F242-L510 HydrophobicContact CE1-CD2 4.13Å
511P45.3Very low39Very low81 Ų81129.4 Ų129.453%0.52678%0.778SS.*  -164.8-17763.143.3-19.2000121.7
512T35.3Very low39.1Very low106 Ų106125.2 Ų125.265%0.6577%0.771SS**  trans78.1176.9151.241.80000122.9F242 A243F242-T512 VanDerWaalsContact CB-O 3.23Å; F242-T512 WeakPolarHBondContact CB-O 3.5Å; F242-T512 WeakPolarHBondContact CD1-O 3.13Å; F242-T512 WeakPolarHBondContact CG-O 3.23Å; A243-T512 CarbonylContact C-O 3.53Å; A243-T512 PolarHBondContact N-O 2.98Å; A243-T512 CarbonylContact O-C 3.52Å
513G35Very low39.1Very low37 Ų37122.7 Ų122.738%0.38177%0.767SS.*  trans-70.6171.4-148.700000123.2F242 A243F242-G513 VanDerWaalsContact C-C 3.49Å; F242-G513 CarbonylContact C-O 3.21Å; A243-G513 PolarHBondContact N-O 3.02Å; A243-G513 WeakPolarHBondContact O-CA 3.19Å; A243-G513 PolarHBondContact O-N 2.74Å
514S34.9Very low39.3Very low75 Ų75121.9 Ų121.952%0.52476%0.763SS.*  cis-177.8144.9-18.147.50000118.1
515S38.1Very low39.6Very low116 Ų116124.6 Ų124.681%0.81176%0.761SS**  trans91.6148.4151.4-150.80000125
516S38.7Very low39.7Very low99 Ų99126.3 Ų126.369%0.69276%0.758SS**  trans86.2111.8146.2-155.40000125.5
517T42.2Very low38.9Very low128 Ų128126.5 Ų126.579%0.78576%0.755SS**  trans68.2125.1130.5-48.60000123.5
518N48.3Very low39.1Very low145 Ų145125.1 Ų125.178%0.77575%0.745SS**  trans-70162.2168.6-65.3-22.9000113.4
519P48.5Very low39.5Very low105 Ų105128.9 Ų128.968%0.68274%0.742SS**  -143.6161.1111.938.2-25.5000116.1
520F39.9Very low39.9Very low199 Ų199122.8 Ų122.887%0.87373%0.725SS**  trans76.254.8168.1-54.3-66.6000119.6
521L38.4Very low40.4Very low238 Ų238120.8 Ų120.8100%1.24672%0.722SS**  -149.40123.6-116.8167.7000110.2

Retrieved 521 of 521 residues in 203.7 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).