G4VFE3_SCHMA Loading...

Angiogenic factor with G patch and FHA domains 1

AlphaFold DB , UniProt , Accession G4VFE3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 664 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M56.4Low78.1Confident198 Ų198126.4 Ų126.498%0.97562%0.616SS**  0-54.90-71.1-149.9-7600112.3F3M1-F3 VanDerWaalsContact C-N 3.32Å; M1-F3 PolarHBondContact O-N 3.34Å
2E59.4Low79.3Confident181 Ų181123.4 Ų123.485%0.84661%0.605SS**Hα-helixtrans-62.7-35.5177-72178131.600113.6V5 F6E2-V5 PolarHBondContact O-N 2.87Å; E2-F6 PolarHBondContact O-N 3.27Å
3F67.6Low80.2Confident159 Ų159124.4 Ų124.470%0.69761%0.607SS**Hα-helixtrans-64.3-44.5-178.4-147.6-93.8000113.2M1 V5 F6 E7M1-F3 VanDerWaalsContact C-N 3.32Å; M1-F3 PolarHBondContact O-N 3.34Å; F3-V5 PolarHBondContact O-N 3.32Å; F3-F6 PolarHBondContact O-N 2.85Å; F3-F6 VanDerWaalsContact O-N 3.13Å; F3-E7 PolarHBondContact O-N 3.46Å; F3-E7 VanDerWaalsContact O-N 3.09Å
4D76.6Confident81.1Confident91 Ų91121.2 Ų121.249%0.48760%0.599SS.*Hα-helixtrans-65.2-24.4179.9-45.5-57.1000113K8D4-K8 WeakPolarHBondContact O-CG 3.28Å
5V82Confident81.9Confident88 Ų88121.1 Ų121.153%0.53360%0.596SS.*Hα-helixtrans-77.7-40.7175.6178.10000110.1E2 F3 L9E2-V5 PolarHBondContact O-N 2.87Å; F3-V5 PolarHBondContact O-N 3.32Å; V5-L9 HydrophobicContact CG1-CD1 3.97Å; V5-L9 HydrophobicContact CG1-CG 4.45Å; V5-L9 WeakPolarHBondContact O-CB 3.26Å; V5-L9 VanDerWaalsContact O-CG 3.28Å; V5-L9 WeakPolarHBondContact O-CG 3.3Å; V5-L9 PolarHBondContact O-N 3Å
6F82.9Confident82.6Confident153 Ų153118.8 Ų118.867%0.67159%0.586SS**Hα-helixtrans-65-42178.5-167.4-93.9000112.2E2 F3 L9 S10E2-F6 PolarHBondContact O-N 3.27Å; F3-F6 PolarHBondContact O-N 2.85Å; F3-F6 VanDerWaalsContact O-N 3.13Å; F6-L9 PolarHBondContact O-N 3.27Å; F6-S10 PolarHBondContact O-N 3.45Å
7E82.6Confident83.3Confident115 Ų115119.9 Ų119.954%0.53759%0.589SS.*Hα-helixtrans-63.4-46.1178.8-160.5164.6-137.800111.5F3 L9 S10 E11F3-E7 PolarHBondContact O-N 3.46Å; F3-E7 VanDerWaalsContact O-N 3.09Å; E7-L9 PolarHBondContact O-N 3.49Å; E7-S10 WeakPolarHBondContact O-CB 3.36Å; E7-S10 PolarHBondContact O-N 3.07Å; E7-S10 VanDerWaalsContact O-N 3.16Å; E7-E11 PolarHBondContact O-N 3.42Å
8K86.1Confident83.8Confident134 Ų134118.9 Ų118.958%0.58359%0.585SS**Hα-helixtrans-65.2-34.5175.2-72.4176.9-179.4176.40114.2D4 S10 L12D4-K8 WeakPolarHBondContact O-CG 3.28Å; K8-S10 VanDerWaalsContact C-N 3.35Å; K8-L12 WeakPolarHBondContact O-CB 3.42Å; K8-L12 PolarHBondContact O-N 2.8Å
9L88.3Confident84.3Confident93 Ų93117.6 Ų117.649%0.48758%0.58SS.*Hα-helixtrans-66.2-40.5173.1-76.1170.9000110.7V5 F6 E7 L12 E13V5-L9 HydrophobicContact CG1-CD1 3.97Å; V5-L9 HydrophobicContact CG1-CG 4.45Å; V5-L9 WeakPolarHBondContact O-CB 3.26Å; V5-L9 VanDerWaalsContact O-CG 3.28Å; V5-L9 WeakPolarHBondContact O-CG 3.3Å; V5-L9 PolarHBondContact O-N 3Å; F6-L9 PolarHBondContact O-N 3.27Å; E7-L9 PolarHBondContact O-N 3.49Å; L9-L12 PolarHBondContact O-N 3.08Å; L9-E13 WeakPolarHBondContact O-CG 3.35Å; L9-E13 PolarHBondContact O-N 3.24Å
10S89.2Confident84.7Confident57 Ų57117.9 Ų117.940%0.39958%0.578SS.*Hα-helixtrans-63.8-43.7175.2-1660000112.2F6 E7 K8 L12 E13 T14F6-S10 PolarHBondContact O-N 3.45Å; E7-S10 WeakPolarHBondContact O-CB 3.36Å; E7-S10 PolarHBondContact O-N 3.07Å; E7-S10 VanDerWaalsContact O-N 3.16Å; K8-S10 VanDerWaalsContact C-N 3.35Å; S10-L12 PolarHBondContact O-N 3.45Å; S10-E13 PolarHBondContact O-N 2.83Å; S10-T14 WeakPolarHBondContact O-CG2 3.4Å; S10-T14 PolarHBondContact O-N 2.95Å
11E88.1Confident85.2Confident121 Ų121118 Ų11857%0.56558%0.576SS**Hα-helixtrans-56.3-51173-71.2-179.6155.700111.4E7 E13 T14 E15E7-E11 PolarHBondContact O-N 3.42Å; E11-E13 PolarHBondContact O-N 3.49Å; E11-T14 PolarHBondContact O-N 2.95Å; E11-T14 VanDerWaalsContact O-N 3.15Å; E11-T14 PolarHBondContact O-OG1 3.25Å; E11-E15 PolarHBondContact O-N 2.91Å
12L92.8Very high87Confident91 Ų91112.8 Ų112.848%0.47655%0.549SS..Hα-helixtrans-60.8-39.5177.4-81.2167.4000113.1K8 L9 S10 T14 E15 I16K8-L12 WeakPolarHBondContact O-CB 3.42Å; K8-L12 PolarHBondContact O-N 2.8Å; L9-L12 PolarHBondContact O-N 3.08Å; S10-L12 PolarHBondContact O-N 3.45Å; L12-T14 VanDerWaalsContact C-N 3.34Å; L12-T14 PolarHBondContact O-N 2.86Å; L12-E15 PolarHBondContact O-N 2.92Å; L12-I16 WeakPolarHBondContact O-CB 3.32Å; L12-I16 WeakPolarHBondContact O-CD1 3.45Å; L12-I16 WeakPolarHBondContact O-CG1 3.27Å; L12-I16 PolarHBondContact O-N 3.32Å
13E90.8Very high88.6Confident136 Ų136109 Ų10964%0.63653%0.534SS*.Hα-helixtrans-62.2-40.4174.9-77.7-177.9169.400111.8L9 S10 E11 H17L9-E13 WeakPolarHBondContact O-CG 3.35Å; L9-E13 PolarHBondContact O-N 3.24Å; S10-E13 PolarHBondContact O-N 2.83Å; E11-E13 PolarHBondContact O-N 3.49Å; E13-H17 WeakPolarHBondContact O-CB 3.18Å; E13-H17 PolarHBondContact O-N 3.24Å
14T92.2Very high89.9Confident80 Ų80108 Ų10849%0.49153%0.531SS..Hα-helixtrans-67.2-41.3175.464.70000112.5S10 E11 L12 H17 I18S10-T14 WeakPolarHBondContact O-CG2 3.4Å; S10-T14 PolarHBondContact O-N 2.95Å; E11-T14 PolarHBondContact O-N 2.95Å; E11-T14 VanDerWaalsContact O-N 3.15Å; E11-T14 PolarHBondContact O-OG1 3.25Å; L12-T14 VanDerWaalsContact C-N 3.34Å; L12-T14 PolarHBondContact O-N 2.86Å; T14-H17 PolarHBondContact O-N 2.81Å; T14-I18 WeakPolarHBondContact O-CG1 3.14Å; T14-I18 PolarHBondContact O-N 2.83Å
15E93.5Very high90.7Very high120 Ų120109.3 Ų109.356%0.56153%0.534SS*.Hα-helixtrans-65.9-42.4178.3-168.2171-14900111.4E11 L12 H17 I18 L19E11-E15 PolarHBondContact O-N 2.91Å; L12-E15 PolarHBondContact O-N 2.92Å; E15-H17 VanDerWaalsContact C-N 3.29Å; E15-H17 PolarHBondContact O-N 3.43Å; E15-I18 PolarHBondContact O-N 3.32Å; E15-L19 HydrophobicContact CG-CD1 4.32Å; E15-L19 WeakPolarHBondContact O-CB 3.36Å; E15-L19 WeakPolarHBondContact O-CG 3.22Å; E15-L19 PolarHBondContact O-N 3.09Å
16I93.8Very high91.3Very high83 Ų83110.1 Ų110.143%0.42653%0.531SS..Hα-helixtrans-60-38.3172.2-71.1166.8000111.3L12 K20L12-I16 WeakPolarHBondContact O-CB 3.32Å; L12-I16 WeakPolarHBondContact O-CD1 3.45Å; L12-I16 WeakPolarHBondContact O-CG1 3.27Å; L12-I16 PolarHBondContact O-N 3.32Å; I16-K20 HydrophobicContact CG2-CD 4.13Å; I16-K20 WeakPolarHBondContact O-CB 3.41Å; I16-K20 VanDerWaalsContact O-CG 3.29Å; I16-K20 WeakPolarHBondContact O-CG 3.31Å; I16-K20 PolarHBondContact O-N 3.39Å
17H93.2Very high91.9Very high138 Ų138107.4 Ų107.464%0.63952%0.523SS*.Hα-helixtrans-69.3-40.6178.3-16951.2000112.3E13 T14 E15 K20 K21E13-H17 WeakPolarHBondContact O-CB 3.18Å; E13-H17 PolarHBondContact O-N 3.24Å; T14-H17 PolarHBondContact O-N 2.81Å; E15-H17 VanDerWaalsContact C-N 3.29Å; E15-H17 PolarHBondContact O-N 3.43Å; H17-K20 PolarHBondContact O-N 2.99Å; H17-K21 PolarHBondContact O-N 2.79Å; H17-K21 VanDerWaalsContact O-N 3.15Å
18I92.4Very high92.4Very high103 Ų103104.8 Ų104.853%0.52852%0.521SS..Hα-helixtrans-62.6-47.8174.8-67.3163.4000110.6T14 E15 K20 K21 E22T14-I18 WeakPolarHBondContact O-CG1 3.14Å; T14-I18 PolarHBondContact O-N 2.83Å; E15-I18 PolarHBondContact O-N 3.32Å; I18-K20 VanDerWaalsContact C-N 3.35Å; I18-K20 PolarHBondContact O-N 3.37Å; I18-K21 WeakPolarHBondContact O-CB 3.3Å; I18-K21 PolarHBondContact O-N 3.4Å; I18-K21 VanDerWaalsContact O-N 3.15Å; I18-E22 PolarHBondContact O-N 3.11Å
19L93.5Very high92.8Very high94 Ų94104.6 Ų104.649%0.49252%0.521SS..Hα-helixtrans-62.9-37.7179.5-72.3170.9000112.8E15 E22 L23E15-L19 HydrophobicContact CG-CD1 4.32Å; E15-L19 WeakPolarHBondContact O-CB 3.36Å; E15-L19 WeakPolarHBondContact O-CG 3.22Å; E15-L19 PolarHBondContact O-N 3.09Å; L19-E22 PolarHBondContact O-N 3.31Å; L19-L23 WeakPolarHBondContact O-CG 2.79Å; L19-L23 PolarHBondContact O-N 2.93Å
20K93.5Very high93.1Very high123 Ų123104.3 Ų104.354%0.53552%0.519SS..Hα-helixtrans-61.8-43.4172.9-78.1171.6179.7174.10111.9I16 H17 I18 L23 E24I16-K20 HydrophobicContact CG2-CD 4.13Å; I16-K20 WeakPolarHBondContact O-CB 3.41Å; I16-K20 VanDerWaalsContact O-CG 3.29Å; I16-K20 WeakPolarHBondContact O-CG 3.31Å; I16-K20 PolarHBondContact O-N 3.39Å; H17-K20 PolarHBondContact O-N 2.99Å; I18-K20 VanDerWaalsContact C-N 3.35Å; I18-K20 PolarHBondContact O-N 3.37Å; K20-L23 WeakPolarHBondContact O-CB 3.34Å; K20-L23 PolarHBondContact O-N 2.65Å; K20-E24 PolarHBondContact O-N 2.64Å
21K94.1Very high93.4Very high121 Ų121106.8 Ų106.853%0.52652%0.524SS..Hα-helixtrans-65.2-40.4177.5-170.1-176.4174.1-166.80112.2H17 I18 L23 E24 E25H17-K21 PolarHBondContact O-N 2.79Å; H17-K21 VanDerWaalsContact O-N 3.15Å; I18-K21 WeakPolarHBondContact O-CB 3.3Å; I18-K21 PolarHBondContact O-N 3.4Å; I18-K21 VanDerWaalsContact O-N 3.15Å; K21-L23 VanDerWaalsContact C-N 3.3Å; K21-L23 PolarHBondContact O-N 3.5Å; K21-E24 PolarHBondContact O-N 3.37Å; K21-E25 WeakPolarHBondContact CE-OE1 3.3Å; K21-E25 WeakPolarHBondContact O-CG 3.23Å; K21-E25 PolarHBondContact O-N 2.89Å
22E94Very high93.7Very high87 Ų87104.6 Ų104.641%0.40752%0.516SS..Hα-helixtrans-62.1-36173.1-82.2-159.2-164.300113I18 L19 K26I18-E22 PolarHBondContact O-N 3.11Å; L19-E22 PolarHBondContact O-N 3.31Å; E22-K26 WeakPolarHBondContact O-CB 3.48Å; E22-K26 WeakPolarHBondContact O-CD 3.37Å; E22-K26 VanDerWaalsContact O-CG 3.25Å; E22-K26 WeakPolarHBondContact O-CG 3.41Å; E22-K26 PolarHBondContact O-N 2.98Å; E22-K26 IonicContact OE2-NZ 2.75Å; E22-K26 PolarHBondContact OE2-NZ 3.4Å
23L93.6Very high93.6Very high101 Ų101103.9 Ų103.953%0.52951%0.512SS..Hα-helixtrans-65.8-45.5174.4-77.1167.8000111.2L19 K20 K21 E25 K26 D27L19-L23 WeakPolarHBondContact O-CG 2.79Å; L19-L23 PolarHBondContact O-N 2.93Å; K20-L23 WeakPolarHBondContact O-CB 3.34Å; K20-L23 PolarHBondContact O-N 2.65Å; K21-L23 VanDerWaalsContact C-N 3.3Å; K21-L23 PolarHBondContact O-N 3.5Å; L23-E25 VanDerWaalsContact C-N 3.32Å; L23-E25 PolarHBondContact O-N 2.93Å; L23-K26 PolarHBondContact O-N 2.81Å; L23-D27 WeakPolarHBondContact O-CB 3.37Å; L23-D27 PolarHBondContact O-N 3.19Å
24E94Very high93.6Very high139 Ų139102.1 Ų102.165%0.6551%0.506SS*.Hα-helixtrans-58.5-41.2175.2-70.8175.5-173.400112.4K20 K21 A28K20-E24 PolarHBondContact O-N 2.64Å; K21-E24 PolarHBondContact O-N 3.37Å; E24-A28 WeakPolarHBondContact O-CB 3.22Å; E24-A28 PolarHBondContact O-N 3.47Å
25E94Very high93.7Very high118 Ų118103.3 Ų103.355%0.55151%0.509SS*.Hα-helixtrans-67.2-39.1176.1-72.2179.8-166.800112.4K21 L23 F29K21-E25 WeakPolarHBondContact CE-OE1 3.3Å; K21-E25 WeakPolarHBondContact O-CG 3.23Å; K21-E25 PolarHBondContact O-N 2.89Å; L23-E25 VanDerWaalsContact C-N 3.32Å; L23-E25 PolarHBondContact O-N 2.93Å; E25-F29 PolarHBondContact O-N 3.43Å
26K93.8Very high93.6Very high106 Ų106102.8 Ų102.846%0.46151%0.505SS..Hα-helixtrans-69-42176-74.2162.6-171.4152.40111.9E22 L23 F29 I30E22-K26 WeakPolarHBondContact O-CB 3.48Å; E22-K26 WeakPolarHBondContact O-CD 3.37Å; E22-K26 VanDerWaalsContact O-CG 3.25Å; E22-K26 WeakPolarHBondContact O-CG 3.41Å; E22-K26 PolarHBondContact O-N 2.98Å; E22-K26 IonicContact OE2-NZ 2.75Å; E22-K26 PolarHBondContact OE2-NZ 3.4Å; L23-K26 PolarHBondContact O-N 2.81Å; K26-F29 WeakPolarHBondContact O-CB 3.33Å; K26-F29 PolarHBondContact O-N 2.95Å; K26-I30 WeakPolarHBondContact O-CG1 3.35Å; K26-I30 PolarHBondContact O-N 2.91Å
27D95.7Very high93.3Very high95 Ų95103.3 Ų103.351%0.50851%0.508SS..Hα-helixtrans-64.4-40.9175.8-77.6-19000111.5L23 F29 I30 Q31L23-D27 WeakPolarHBondContact O-CB 3.37Å; L23-D27 PolarHBondContact O-N 3.19Å; D27-F29 VanDerWaalsContact C-N 3.3Å; D27-F29 PolarHBondContact O-N 3.44Å; D27-I30 PolarHBondContact O-N 3.37Å; D27-Q31 WeakPolarHBondContact O-CG 3.34Å; D27-Q31 PolarHBondContact O-N 3.06Å
28A94.5Very high93.2Very high60 Ų6099 Ų9950%0.49649%0.492SS..Hα-helixtrans-61.9-37172.800000112.5E24 N32E24-A28 WeakPolarHBondContact O-CB 3.22Å; E24-A28 PolarHBondContact O-N 3.47Å; A28-N32 WeakPolarHBondContact O-CB 3.37Å; A28-N32 PolarHBondContact O-N 3.21Å
29F94.9Very high93.1Very high130 Ų13097.1 Ų97.157%0.5748%0.483SS*.Hα-helixtrans-69.4-40174.8-174.1-102.7000112.6E25 K26 D27 N32 L33E25-F29 PolarHBondContact O-N 3.43Å; K26-F29 WeakPolarHBondContact O-CB 3.33Å; K26-F29 PolarHBondContact O-N 2.95Å; D27-F29 VanDerWaalsContact C-N 3.3Å; D27-F29 PolarHBondContact O-N 3.44Å; F29-N32 WeakPolarHBondContact O-CB 3.29Å; F29-N32 PolarHBondContact O-N 3.4Å; F29-L33 HydrophobicContact CD1-CD1 3.98Å; F29-L33 HydrophobicContact CE1-CD1 3.55Å; F29-L33 HydrophobicContact CE1-CG 4.25Å; F29-L33 HydrophobicContact CZ-CD1 4.15Å; F29-L33 HydrophobicContact CZ-CG 4.49Å; F29-L33 PolarHBondContact O-N 3.37Å
30I94.4Very high92.8Very high87 Ų8797.1 Ų97.145%0.44648%0.483SS..Hα-helixtrans-63.1-46.6174.7-69.5164.7000110.5K26 D27 N32 L33 M34K26-I30 WeakPolarHBondContact O-CG1 3.35Å; K26-I30 PolarHBondContact O-N 2.91Å; D27-I30 PolarHBondContact O-N 3.37Å; I30-N32 VanDerWaalsContact C-N 3.3Å; I30-N32 PolarHBondContact O-N 3.29Å; I30-L33 PolarHBondContact O-N 3.49Å; I30-L33 VanDerWaalsContact O-N 3.1Å; I30-M34 HydrophobicContact CG2-CG 4.41Å; I30-M34 HydrophobicContact CG2-SD 4.06Å; I30-M34 WeakPolarHBondContact O-CG 3.48Å; I30-M34 PolarHBondContact O-N 3.03Å
31Q93.7Very high92.5Very high109 Ų10996.6 Ų96.651%0.50948%0.482SS..Hα-helixtrans-57.2-42.3174.2-73-67.5-24.800111.8D27 L33 M34 D35D27-Q31 WeakPolarHBondContact O-CG 3.34Å; D27-Q31 PolarHBondContact O-N 3.06Å; Q31-L33 VanDerWaalsContact C-N 3.32Å; Q31-L33 PolarHBondContact O-N 2.87Å; Q31-M34 PolarHBondContact O-N 2.93Å; Q31-D35 PolarHBondContact O-N 3.02Å
32N94.6Very high92.1Very high76 Ų7698.2 Ų98.241%0.40649%0.485SS..Hα-helixtrans-62.2-36.6176.4-166.1-80.7000113.1A28 F29 I30 K36A28-N32 WeakPolarHBondContact O-CB 3.37Å; A28-N32 PolarHBondContact O-N 3.21Å; F29-N32 WeakPolarHBondContact O-CB 3.29Å; F29-N32 PolarHBondContact O-N 3.4Å; I30-N32 VanDerWaalsContact C-N 3.3Å; I30-N32 PolarHBondContact O-N 3.29Å; N32-K36 WeakPolarHBondContact O-CD 3.23Å; N32-K36 WeakPolarHBondContact O-CG 3.33Å; N32-K36 PolarHBondContact O-N 3Å; N32-K36 WeakPolarHBondContact OD1-CE 3.46Å; N32-K36 PolarHBondContact OD1-NZ 2.83Å
33L92.2Very high91.7Very high75 Ų75101 Ų10139%0.39349%0.492SS..Hα-helixtrans-72.1-38.8173.8-74.2173.9000112.3F29 I30 Q31 K36 N37F29-L33 HydrophobicContact CD1-CD1 3.98Å; F29-L33 HydrophobicContact CE1-CD1 3.55Å; F29-L33 HydrophobicContact CE1-CG 4.25Å; F29-L33 HydrophobicContact CZ-CD1 4.15Å; F29-L33 HydrophobicContact CZ-CG 4.49Å; F29-L33 PolarHBondContact O-N 3.37Å; I30-L33 PolarHBondContact O-N 3.49Å; I30-L33 VanDerWaalsContact O-N 3.1Å; Q31-L33 VanDerWaalsContact C-N 3.32Å; Q31-L33 PolarHBondContact O-N 2.87Å; L33-K36 HydrophobicContact CD2-CD 4.49Å; L33-K36 PolarHBondContact O-N 2.83Å; L33-N37 PolarHBondContact O-N 3.02Å
34M91Very high91.1Very high100 Ų100101.5 Ų101.549%0.49350%0.495SS..Hα-helixtrans-61.4-48.7173.9-70.7177.465.300111I30 Q31 K36 N37 T38I30-M34 HydrophobicContact CG2-CG 4.41Å; I30-M34 HydrophobicContact CG2-SD 4.06Å; I30-M34 WeakPolarHBondContact O-CG 3.48Å; I30-M34 PolarHBondContact O-N 3.03Å; Q31-M34 PolarHBondContact O-N 2.93Å; M34-K36 VanDerWaalsContact C-N 3.32Å; M34-K36 PolarHBondContact O-N 2.97Å; M34-N37 PolarHBondContact O-N 2.87Å; M34-N37 VanDerWaalsContact O-N 3.09Å; M34-T38 WeakPolarHBondContact O-CG2 3.32Å; M34-T38 PolarHBondContact O-N 3.02Å
35D92.9Very high90.3Very high104 Ų104100 Ų10056%0.55649%0.49SS*.Hα-helixtrans-55-46.4175.7-86.9-20.4000111.9Q31 N37 T38 D39Q31-D35 PolarHBondContact O-N 3.02Å; D35-N37 PolarHBondContact O-N 3.36Å; D35-T38 PolarHBondContact O-N 3.31Å; D35-T38 PolarHBondContact O-OG1 2.76Å; D35-T38 VanDerWaalsContact O-OG1 3.06Å; D35-D39 PolarHBondContact O-N 3.5Å
36K92Very high89.3Confident110 Ų11096.8 Ų96.848%0.47848%0.481SS..Hα-helixtrans-60-42.5175.4-77.2164.8176.8157.30112.5N32 L33 M34 D39 L40N32-K36 WeakPolarHBondContact O-CD 3.23Å; N32-K36 WeakPolarHBondContact O-CG 3.33Å; N32-K36 PolarHBondContact O-N 3Å; N32-K36 WeakPolarHBondContact OD1-CE 3.46Å; N32-K36 PolarHBondContact OD1-NZ 2.83Å; L33-K36 HydrophobicContact CD2-CD 4.49Å; L33-K36 PolarHBondContact O-N 2.83Å; M34-K36 VanDerWaalsContact C-N 3.32Å; M34-K36 PolarHBondContact O-N 2.97Å; K36-D39 PolarHBondContact O-N 3.16Å; K36-L40 WeakPolarHBondContact O-CG 3.38Å; K36-L40 PolarHBondContact O-N 3.23Å
37N86.5Confident88Confident93 Ų9397.5 Ų97.550%0.49749%0.489SS..Hα-helixtrans-64.7-44.1175.9-79.1-13.4000111.3L33 M34 D35 D39 L40 E41L33-N37 PolarHBondContact O-N 3.02Å; M34-N37 PolarHBondContact O-N 2.87Å; M34-N37 VanDerWaalsContact O-N 3.09Å; D35-N37 PolarHBondContact O-N 3.36Å; N37-D39 VanDerWaalsContact C-N 3.28Å; N37-D39 PolarHBondContact O-N 3.08Å; N37-L40 PolarHBondContact O-N 3.44Å; N37-L40 VanDerWaalsContact O-N 3.15Å; N37-E41 WeakPolarHBondContact O-CG 3.48Å; N37-E41 PolarHBondContact O-N 2.94Å
38T92.4Very high86.2Confident48 Ų4898.2 Ų98.229%0.29449%0.493SS..Hα-helixtrans-66.4-28.1176.975.90000113.4M34 D35 R42M34-T38 WeakPolarHBondContact O-CG2 3.32Å; M34-T38 PolarHBondContact O-N 3.02Å; D35-T38 PolarHBondContact O-N 3.31Å; D35-T38 PolarHBondContact O-OG1 2.76Å; D35-T38 VanDerWaalsContact O-OG1 3.06Å; T38-R42 WeakPolarHBondContact O-CB 3.29Å; T38-R42 VanDerWaalsContact O-CG 3.31Å; T38-R42 WeakPolarHBondContact O-CG 3.31Å; T38-R42 PolarHBondContact O-N 3.35Å; T38-R42 PolarHBondContact O-NE 3.25Å; T38-R42 PolarHBondContact OG1-NH2 3.44Å
39D89.5Confident84.4Confident63 Ų63101.9 Ų101.934%0.33750%0.5SS..Hα-helixtrans-73.6-38.4172.3-172.253.3000111.5D35 K36 N37 R42 R43D35-D39 PolarHBondContact O-N 3.5Å; K36-D39 PolarHBondContact O-N 3.16Å; N37-D39 VanDerWaalsContact C-N 3.28Å; N37-D39 PolarHBondContact O-N 3.08Å; D39-R42 PolarHBondContact O-N 3.23Å; D39-R43 WeakPolarHBondContact O-CB 3.25Å; D39-R43 VanDerWaalsContact O-CG 3.22Å; D39-R43 WeakPolarHBondContact O-CG 3.32Å; D39-R43 PolarHBondContact O-N 2.69Å; D39-R43 IonicContact OD1-NE 3.67Å; D39-R43 IonicContact OD2-CZ 4Å; D39-R43 IonicContact OD2-NE 3.81Å; D39-R43 PolarHBondContact OD2-NE 3.49Å; D39-R43 IonicContact OD2-NH2 3.81Å; D39-R43 PolarHBondContact OD2-NH2 3.24Å
40L87.6Confident82.3Confident94 Ų94102.1 Ų102.149%0.49251%0.507SS..Hα-helixtrans-64-41.6172-72171.4000112.1K36 N37 R43 L44K36-L40 WeakPolarHBondContact O-CG 3.38Å; K36-L40 PolarHBondContact O-N 3.23Å; N37-L40 PolarHBondContact O-N 3.44Å; N37-L40 VanDerWaalsContact O-N 3.15Å; L40-R43 PolarHBondContact O-N 3.11Å; L40-L44 WeakPolarHBondContact O-CG 3.47Å; L40-L44 PolarHBondContact O-N 3.46Å
41E87Confident80.1Confident113 Ų113102.9 Ų102.953%0.52852%0.52SS..Hα-helixtrans-62-44.1173.2-72.6170.1176.900111.6N37 R43 L44 L45N37-E41 WeakPolarHBondContact O-CG 3.48Å; N37-E41 PolarHBondContact O-N 2.94Å; E41-R43 VanDerWaalsContact C-N 3.32Å; E41-R43 PolarHBondContact O-N 2.8Å; E41-L44 PolarHBondContact O-N 3.02Å; E41-L45 WeakPolarHBondContact O-CB 3.26Å; E41-L45 WeakPolarHBondContact O-CG 3.4Å; E41-L45 PolarHBondContact O-N 3.44Å
42R86.6Confident77.6Confident154 Ų154104.1 Ų104.158%0.58153%0.53SS*.Hα-helixtrans-62.7-35.9173-79.2179.7-108.5-175.2-3.8112.8T38 D39 S46T38-R42 WeakPolarHBondContact O-CB 3.29Å; T38-R42 VanDerWaalsContact O-CG 3.31Å; T38-R42 WeakPolarHBondContact O-CG 3.31Å; T38-R42 PolarHBondContact O-N 3.35Å; T38-R42 PolarHBondContact O-NE 3.25Å; T38-R42 PolarHBondContact OG1-NH2 3.44Å; D39-R42 PolarHBondContact O-N 3.23Å; R42-S46 WeakPolarHBondContact O-CB 3.29Å; R42-S46 PolarHBondContact O-N 3.43Å; R42-S46 PolarHBondContact O-OG 3.22Å
43R85.7Confident74.8Confident146 Ų146107 Ų10755%0.55155%0.55SS*.Hα-helixtrans-67.7-40173.9-71.8170.4-165.8-151.67.7111.8D39 L40 E41 S46 L47D39-R43 WeakPolarHBondContact O-CB 3.25Å; D39-R43 VanDerWaalsContact O-CG 3.22Å; D39-R43 WeakPolarHBondContact O-CG 3.32Å; D39-R43 PolarHBondContact O-N 2.69Å; D39-R43 IonicContact OD1-NE 3.67Å; D39-R43 IonicContact OD2-CZ 4Å; D39-R43 IonicContact OD2-NE 3.81Å; D39-R43 PolarHBondContact OD2-NE 3.49Å; D39-R43 IonicContact OD2-NH2 3.81Å; D39-R43 PolarHBondContact OD2-NH2 3.24Å; L40-R43 PolarHBondContact O-N 3.11Å; E41-R43 VanDerWaalsContact C-N 3.32Å; E41-R43 PolarHBondContact O-N 2.8Å; R43-S46 WeakPolarHBondContact CA-OG 3.42Å; R43-S46 PolarHBondContact O-OG 2.99Å; R43-L47 WeakPolarHBondContact O-CB 3.48Å; R43-L47 WeakPolarHBondContact O-CD1 3.49Å; R43-L47 VanDerWaalsContact O-CG 3.24Å; R43-L47 WeakPolarHBondContact O-CG 3.46Å; R43-L47 PolarHBondContact O-N 2.9Å
44L79.9Confident72.2Confident112 Ų112106.8 Ų106.859%0.58657%0.566SS**Hα-helixtrans-62.9-49.8172.8-75.3163000111.3L40 E41 S46 L47 D48L40-L44 WeakPolarHBondContact O-CG 3.47Å; L40-L44 PolarHBondContact O-N 3.46Å; E41-L44 PolarHBondContact O-N 3.02Å; L44-S46 VanDerWaalsContact C-N 3.31Å; L44-S46 PolarHBondContact O-N 2.87Å; L44-L47 WeakPolarHBondContact O-CB 3.26Å; L44-L47 PolarHBondContact O-N 3.48Å; L44-L47 VanDerWaalsContact O-N 3.13Å; L44-D48 PolarHBondContact O-N 2.95Å
45L78.6Confident69.7Low106 Ų106110 Ų11056%0.55558%0.58SS**Hα-helixtrans-61.4-36.1178.4-72.4165000113.1E41 D48 Q49E41-L45 WeakPolarHBondContact O-CB 3.26Å; E41-L45 WeakPolarHBondContact O-CG 3.4Å; E41-L45 PolarHBondContact O-N 3.44Å; L45-D48 PolarHBondContact O-N 3.32Å; L45-Q49 WeakPolarHBondContact O-CG 3.43Å; L45-Q49 PolarHBondContact O-N 3.17Å
46S71.3Confident67Low52 Ų52110.5 Ų110.536%0.36458%0.583SS.*Hα-helixtrans-78-25.1176.252.30000113.4R42 R43 L44 N50R42-S46 WeakPolarHBondContact O-CB 3.29Å; R42-S46 PolarHBondContact O-N 3.43Å; R42-S46 PolarHBondContact O-OG 3.22Å; R43-S46 WeakPolarHBondContact CA-OG 3.42Å; R43-S46 PolarHBondContact O-OG 2.99Å; L44-S46 VanDerWaalsContact C-N 3.31Å; L44-S46 PolarHBondContact O-N 2.87Å; S46-N50 VanDerWaalsContact O-CG 3.32Å; S46-N50 PolarHBondContact O-N 3.5Å; S46-N50 VanDerWaalsContact O-N 3.13Å; S46-N50 PolarHBondContact O-ND2 2.7Å
47L66.9Low64.6Low120 Ų120113 Ų11363%0.62860%0.602SS**Hα-helixtrans-67.8-40.1167.5-74166000111.2R43 L44R43-L47 WeakPolarHBondContact O-CB 3.48Å; R43-L47 WeakPolarHBondContact O-CD1 3.49Å; R43-L47 VanDerWaalsContact O-CG 3.24Å; R43-L47 WeakPolarHBondContact O-CG 3.46Å; R43-L47 PolarHBondContact O-N 2.9Å; L44-L47 WeakPolarHBondContact O-CB 3.26Å; L44-L47 PolarHBondContact O-N 3.48Å; L44-L47 VanDerWaalsContact O-N 3.13Å
48D57.6Low62.3Low110 Ų110115.6 Ų115.659%0.58861%0.614SS**Hα-helixtrans-67.5-42.3173.9-78.1-20.6000112.3L44 L45 N50 S51L44-D48 PolarHBondContact O-N 2.95Å; L45-D48 PolarHBondContact O-N 3.32Å; D48-N50 VanDerWaalsContact C-N 3.31Å; D48-N50 PolarHBondContact O-N 3.29Å; D48-S51 WeakPolarHBondContact O-CA 3.37Å; D48-S51 WeakPolarHBondContact O-CB 3.39Å; D48-S51 PolarHBondContact O-N 2.91Å
49Q57.3Low59.7Low138 Ų138119.6 Ų119.665%0.64564%0.641SS**Hα-helixtrans-65.5-30.7177.7-76-177.95.300113.5L45 S51 L52L45-Q49 WeakPolarHBondContact O-CG 3.43Å; L45-Q49 PolarHBondContact O-N 3.17Å; Q49-S51 PolarHBondContact O-N 2.92Å; Q49-L52 PolarHBondContact O-N 3.31Å
50N51.7Low57Low134 Ų134127 Ų12772%0.71767%0.665SS**THydrogen-bonded Turntrans-68.4-8.3171.4-76.4-46.8000113.5S46 D48S46-N50 VanDerWaalsContact O-CG 3.32Å; S46-N50 PolarHBondContact O-N 3.5Å; S46-N50 VanDerWaalsContact O-N 3.13Å; S46-N50 PolarHBondContact O-ND2 2.7Å; D48-N50 VanDerWaalsContact C-N 3.31Å; D48-N50 PolarHBondContact O-N 3.29Å
51S46.7Very low54.8Low103 Ų103129.7 Ų129.772%0.7268%0.679SS**THydrogen-bonded Turntrans-97.73.2169.5-166.40000113.4D48 Q49D48-S51 WeakPolarHBondContact O-CA 3.37Å; D48-S51 WeakPolarHBondContact O-CB 3.39Å; D48-S51 PolarHBondContact O-N 2.91Å; Q49-S51 PolarHBondContact O-N 2.92Å
52L41.6Very low52.5Low136 Ų136133.4 Ų133.471%0.71269%0.693SS**  trans-125.250.6-169.9-80.1160.7000113.1Q49Q49-L52 PolarHBondContact O-N 3.31Å
53T36.3Very low50Low135 Ų135135 Ų13583%0.82871%0.707SS**  trans-114.990.4162.157.20000109.4
54G36.5Very low47.8Very low72 Ų72135.1 Ų135.174%0.74272%0.724SS**SBendtrans-17940.6-170.300000116.1
55E39.1Very low45.6Very low168 Ų168133.8 Ų133.879%0.78573%0.729SS**  trans51110.9156.3-58.6-128127.700122.3
56N36.8Very low43.7Very low113 Ų113134 Ų13460%0.60474%0.737SS**  62.598121.4-49.4-27.9000121
57N41.3Very low41.9Very low164 Ų164139.8 Ų139.888%0.87776%0.763SS**  169.4141.997.7-88.5-60.2000112.7
58L37.7Very low40.1Very low146 Ų146137.9 Ų137.976%0.76477%0.773SS**  trans-101.4163.7-179.9-150.178.6000110.5R60L58-R60 HydrophobicContact CD2-CB 4.02Å
59P38.4Very low39Very low133 Ų133137.9 Ų137.986%0.86478%0.781SS**  -136.3153.5103.336.4-25.8000115.9
60R33.5Very low37.6Very low218 Ų218139.3 Ų139.382%0.82379%0.794SS**  trans-82.4149.1-176.4174.9-170.5-168.2-163.36.1111.9L58L58-R60 HydrophobicContact CD2-CB 4.02Å
61L40Very low36.6Very low151 Ų151138.5 Ų138.579%0.79179%0.794SS**  trans165.1143.5151.3-89.2174000106.3
62K39.1Very low36Very low190 Ų190140.3 Ų140.383%0.82680%0.801SS**  cis-161.7152.1-22.2-136.1-175.6-160.7179.30106.1
63E33.3Very low35.7Very low189 Ų189140.3 Ų140.388%0.88380%0.801SS**  trans-75137.3-175.9-62.8158.4135.800113.2
64V39.7Very low35.9Very low148 Ų148139.2 Ų139.290%0.89780%0.799SS**  trans-145.5131.8151.3-175.50000107.8
65A35Very low36.2Very low84 Ų84145.1 Ų145.169%0.69481%0.805SS**  trans-108.1-173.5178.100000110.8
66P38Very low36.6Very low111 Ų111141.8 Ų141.872%0.72180%0.796SS**  -117.7151.8-70.235.7-25.2000110.8
67N33Very low37Very low172 Ų172148.1 Ų148.192%0.9281%0.813SS**  trans-154.9138.6162.9-94.4-42.2000110.8
68G29.2Very low37.9Very low81 Ų81144 Ų14484%0.83581%0.809SS**  trans-82.1141.1-170.400000114.2
69S33.8Very low39.2Very low109 Ų109138.4 Ų138.476%0.76278%0.784SS**  trans-162154.6149.651.80000109.5T71S69-T71 PolarHBondContact O-N 3.03Å
70N28Very low41.2Very low168 Ų168135.3 Ų135.390%0.89877%0.765SS**  trans-72.7119.2-169.4-58.2-55.1000112.4
71T32.3Very low43.4Very low117 Ų117130.8 Ų130.872%0.71876%0.756SS**  trans-131.6119.4161.754.20000111.7S69 D73S69-T71 PolarHBondContact O-N 3.03Å; T71-D73 PolarHBondContact O-N 2.85Å
72T32.9Very low45.4Very low142 Ų142126.6 Ų126.687%0.87174%0.743SS**  trans-68.5118.9172.647.90000111
73D36.4Very low47.2Very low135 Ų135122.1 Ų122.172%0.72273%0.728SS**  trans-134.590.6173.9-92.1-51.4000115.3T71 K75T71-D73 PolarHBondContact O-N 2.85Å; D73-K75 PolarHBondContact O-N 2.95Å
74S39.1Very low49.4Very low113 Ų113117.3 Ų117.379%0.7971%0.707SS**  60.756.8119.3-145.70000119
75K44.2Very low51.4Low196 Ų196115.7 Ų115.785%0.85269%0.692SS**  trans-134.8152.9157.4-67.2-175-179170.90111.6D73D73-K75 PolarHBondContact O-N 2.95Å
76T46.7Very low53.8Low97 Ų97117.5 Ų117.560%0.59569%0.685SS**  trans8648.3173.2-340000118.6G78 A79T76-G78 PolarHBondContact O-N 3.15Å; T76-A79 HydrophobicContact CG2-CB 4.18Å
77Y44.5Very low55.9Low247 Ų247117.5 Ų117.597%0.96968%0.675SS**THydrogen-bonded Turntrans-66.796.1153.6-94.8-96.1000110
78G60.2Low58.2Low77 Ų77113.2 Ų113.279%0.79466%0.655SS**THydrogen-bonded Turntrans159.2-13.3177.600000116.2T76T76-G78 PolarHBondContact O-N 3.15Å
79A65.2Low60.5Low28 Ų28112.2 Ų112.223%0.23164%0.636CS.*SBendtrans-70.7144.717200000111.4T76 N83 M84T76-A79 HydrophobicContact CG2-CB 4.18Å; A79-N83 HydrophobicContact CB-CB 4.19Å; A79-M84 HydrophobicContact CB-CG 3.92Å
80S80.3Confident62.7Low68 Ų68111.2 Ų111.248%0.47662%0.619SS.*  trans-58.2147.3168.31790000110.1A82 N83 M84S80-A82 PolarHBondContact O-N 3.13Å; S80-A82 VanDerWaalsContact O-N 3.16Å; S80-A82 PolarHBondContact OG-N 3.49Å; S80-N83 WeakPolarHBondContact O-CA 3.43Å; S80-N83 WeakPolarHBondContact O-CB 3.47Å; S80-N83 PolarHBondContact O-N 3.3Å; S80-M84 PolarHBondContact O-N 2.97Å
81I80.3Confident65.2Low124 Ų124105 Ų10564%0.63659%0.591SS**Hα-helixtrans-53.9-37.1174.2-61.9172.8000110.7N83 M84 L85I81-N83 VanDerWaalsContact C-N 3.32Å; I81-N83 PolarHBondContact O-N 3.03Å; I81-M84 HydrophobicContact CB-CE 4.48Å; I81-M84 HydrophobicContact CG1-CE 4.1Å; I81-M84 PolarHBondContact O-N 3.15Å; I81-L85 HydrophobicContact CG2-CD1 4.01Å; I81-L85 HydrophobicContact CG2-CG 4.34Å; I81-L85 WeakPolarHBondContact O-CB 3.42Å; I81-L85 WeakPolarHBondContact O-CG 3.42Å; I81-L85 PolarHBondContact O-N 3.18Å
82A81Confident67.5Low62 Ų62103.3 Ų103.351%0.51258%0.58SS.*Hα-helixtrans-63.5-34.8174.500000113.2S80 K86S80-A82 PolarHBondContact O-N 3.13Å; S80-A82 VanDerWaalsContact O-N 3.16Å; S80-A82 PolarHBondContact OG-N 3.49Å; A82-K86 WeakPolarHBondContact O-CB 3.22Å; A82-K86 PolarHBondContact O-N 3.11Å
83N78.9Confident69.7Low97 Ų9799 Ų9952%0.51955%0.554SS.*Hα-helixtrans-73.4-40.9176.1-69.817.4000111A79 S80 I81 K86 E87A79-N83 HydrophobicContact CB-CB 4.19Å; S80-N83 WeakPolarHBondContact O-CA 3.43Å; S80-N83 WeakPolarHBondContact O-CB 3.47Å; S80-N83 PolarHBondContact O-N 3.3Å; I81-N83 VanDerWaalsContact C-N 3.32Å; I81-N83 PolarHBondContact O-N 3.03Å; N83-K86 PolarHBondContact O-N 3.1Å; N83-E87 VanDerWaalsContact O-CB 3.26Å; N83-E87 WeakPolarHBondContact O-CB 3.38Å; N83-E87 PolarHBondContact O-N 3.1Å
84M78.7Confident71.7Confident87 Ų87101.3 Ų101.343%0.42955%0.552SS.*Hα-helixtrans-63.1-46.1174.9-68.6-173.4-69.900111.4A79 S80 I81 K86 E87 T88A79-M84 HydrophobicContact CB-CG 3.92Å; S80-M84 PolarHBondContact O-N 2.97Å; I81-M84 HydrophobicContact CB-CE 4.48Å; I81-M84 HydrophobicContact CG1-CE 4.1Å; I81-M84 PolarHBondContact O-N 3.15Å; M84-K86 VanDerWaalsContact C-N 3.32Å; M84-K86 PolarHBondContact O-N 3.28Å; M84-E87 PolarHBondContact O-N 3.16Å; M84-T88 WeakPolarHBondContact O-CB 3.17Å; M84-T88 VanDerWaalsContact O-CG2 3.31Å; M84-T88 WeakPolarHBondContact O-CG2 3.22Å; M84-T88 PolarHBondContact O-N 2.96Å; M84-T88 PolarHBondContact O-OG1 3.17Å
85L81.8Confident73.7Confident114 Ų114102.8 Ų102.860%0.59755%0.551SS**Hα-helixtrans-60.4-42174.8-72.3172.7000111.7I81 T88 S89I81-L85 HydrophobicContact CG2-CD1 4.01Å; I81-L85 HydrophobicContact CG2-CG 4.34Å; I81-L85 WeakPolarHBondContact O-CB 3.42Å; I81-L85 WeakPolarHBondContact O-CG 3.42Å; I81-L85 PolarHBondContact O-N 3.18Å; L85-T88 WeakPolarHBondContact CA-OG1 3.36Å; L85-T88 PolarHBondContact O-OG1 2.91Å; L85-S89 WeakPolarHBondContact O-CB 3.49Å; L85-S89 PolarHBondContact O-N 3.29Å; L85-S89 PolarHBondContact O-OG 3.23Å
86K84.8Confident75.5Confident122 Ų12296.4 Ų96.453%0.5353%0.529SS..Hα-helixtrans-62.4-51.1174.8-178.3172.1172.5175.40111.8A82 N83 M84 T88 S89 E90A82-K86 WeakPolarHBondContact O-CB 3.22Å; A82-K86 PolarHBondContact O-N 3.11Å; N83-K86 PolarHBondContact O-N 3.1Å; M84-K86 VanDerWaalsContact C-N 3.32Å; M84-K86 PolarHBondContact O-N 3.28Å; K86-T88 PolarHBondContact O-N 2.93Å; K86-S89 PolarHBondContact O-N 2.98Å; K86-S89 VanDerWaalsContact O-N 3.16Å; K86-S89 PolarHBondContact O-OG 3.08Å; K86-E90 WeakPolarHBondContact CE-OE1 3.07Å; K86-E90 HydrophobicContact CG-CG 4.4Å; K86-E90 IonicContact NZ-OE1 2.62Å; K86-E90 WeakPolarHBondContact O-CB 3.18Å; K86-E90 WeakPolarHBondContact O-CG 3.46Å; K86-E90 PolarHBondContact O-N 3.05Å
87E82.1Confident77.2Confident112 Ų11292.2 Ų92.252%0.52351%0.505SS..Hα-helixtrans-64.1-39.8-178.3-174.8171.7-169.500112.2N83 M84 E90 A91N83-E87 VanDerWaalsContact O-CB 3.26Å; N83-E87 WeakPolarHBondContact O-CB 3.38Å; N83-E87 PolarHBondContact O-N 3.1Å; M84-E87 PolarHBondContact O-N 3.16Å; E87-E90 PolarHBondContact O-N 3.32Å; E87-A91 VanDerWaalsContact O-CB 3.29Å; E87-A91 WeakPolarHBondContact O-CB 3.37Å; E87-A91 PolarHBondContact O-N 3.35Å
88T81.6Confident79.3Confident81 Ų8183.5 Ų83.550%0.49747%0.471SS..Hα-helixtrans-65.6-41.3171.856.80000112M84 L85 K86 A91 V92M84-T88 WeakPolarHBondContact O-CB 3.17Å; M84-T88 VanDerWaalsContact O-CG2 3.31Å; M84-T88 WeakPolarHBondContact O-CG2 3.22Å; M84-T88 PolarHBondContact O-N 2.96Å; M84-T88 PolarHBondContact O-OG1 3.17Å; L85-T88 WeakPolarHBondContact CA-OG1 3.36Å; L85-T88 PolarHBondContact O-OG1 2.91Å; K86-T88 PolarHBondContact O-N 2.93Å; T88-A91 PolarHBondContact O-N 3.22Å; T88-V92 WeakPolarHBondContact O-CG2 3.25Å; T88-V92 PolarHBondContact O-N 2.96Å
89S76.8Confident80.6Confident61 Ų6181.6 Ų81.643%0.42744%0.444SS..Hα-helixtrans-63.8-43.317572.40000111.7L85 K86 A91 V92 V93L85-S89 WeakPolarHBondContact O-CB 3.49Å; L85-S89 PolarHBondContact O-N 3.29Å; L85-S89 PolarHBondContact O-OG 3.23Å; K86-S89 PolarHBondContact O-N 2.98Å; K86-S89 VanDerWaalsContact O-N 3.16Å; K86-S89 PolarHBondContact O-OG 3.08Å; S89-A91 VanDerWaalsContact C-N 3.3Å; S89-A91 PolarHBondContact O-N 3.11Å; S89-V92 PolarHBondContact O-N 3.41Å; S89-V93 WeakPolarHBondContact O-CB 3.28Å; S89-V93 WeakPolarHBondContact O-CG2 3.33Å; S89-V93 PolarHBondContact O-N 3.16Å
90E79.8Confident81.7Confident87 Ų8785.6 Ų85.641%0.40746%0.456SS..Hα-helixtrans-67-31176.5-72.8175165.800111.9K86 E87 R94K86-E90 WeakPolarHBondContact CE-OE1 3.07Å; K86-E90 HydrophobicContact CG-CG 4.4Å; K86-E90 IonicContact NZ-OE1 2.62Å; K86-E90 WeakPolarHBondContact O-CB 3.18Å; K86-E90 WeakPolarHBondContact O-CG 3.46Å; K86-E90 PolarHBondContact O-N 3.05Å; E87-E90 PolarHBondContact O-N 3.32Å; E90-R94 WeakPolarHBondContact O-CB 3.49Å; E90-R94 VanDerWaalsContact O-CG 3.27Å; E90-R94 WeakPolarHBondContact O-CG 3.49Å; E90-R94 PolarHBondContact O-N 3.1Å; E90-R94 PolarHBondContact O-NE 3.37Å
91A82.2Confident82Confident38 Ų3884 Ų8431%0.31444%0.442SS..Hα-helixtrans-70.4-44.3172.400000111.8E87 T88 S89 R94 N95E87-A91 VanDerWaalsContact O-CB 3.29Å; E87-A91 WeakPolarHBondContact O-CB 3.37Å; E87-A91 PolarHBondContact O-N 3.35Å; T88-A91 PolarHBondContact O-N 3.22Å; S89-A91 VanDerWaalsContact C-N 3.3Å; S89-A91 PolarHBondContact O-N 3.11Å; A91-R94 PolarHBondContact O-N 2.87Å; A91-N95 WeakPolarHBondContact O-CB 3.41Å; A91-N95 PolarHBondContact O-N 3.21Å
92V79.7Confident82.2Confident81 Ų8186.5 Ų86.549%0.49145%0.451SS..Hα-helixtrans-62-47.1174.9170.90000110.5T88 S89 R94 N95 T96T88-V92 WeakPolarHBondContact O-CG2 3.25Å; T88-V92 PolarHBondContact O-N 2.96Å; S89-V92 PolarHBondContact O-N 3.41Å; V92-R94 VanDerWaalsContact C-N 3.34Å; V92-R94 PolarHBondContact O-N 3.33Å; V92-N95 PolarHBondContact O-N 2.92Å; V92-N95 VanDerWaalsContact O-N 3.08Å; V92-T96 HydrophobicContact CG1-CG2 4.29Å; V92-T96 PolarHBondContact O-N 3.11Å; V92-T96 PolarHBondContact O-OG1 2.87Å
93V80.1Confident82.1Confident53 Ų5387.5 Ų87.532%0.32144%0.442SS..Hα-helixtrans-58.4-44175.9172.90000111.3S89 N95 G97 Y98 T99S89-V93 WeakPolarHBondContact O-CB 3.28Å; S89-V93 WeakPolarHBondContact O-CG2 3.33Å; S89-V93 PolarHBondContact O-N 3.16Å; V93-N95 VanDerWaalsContact C-N 3.31Å; V93-N95 PolarHBondContact O-N 3.43Å; V93-G97 WeakPolarHBondContact O-CA 3.38Å; V93-G97 PolarHBondContact O-N 3.39Å; V93-Y98 WeakPolarHBondContact CG2-O 3.28Å; V93-T99 HydrophobicContact CB-CG2 4.46Å; V93-T99 HydrophobicContact CG1-CG2 3.76Å; V93-T99 HydrophobicContact CG2-CG2 3.77Å
94R78.7Confident82.4Confident182 Ų18283.8 Ų83.869%0.68742%0.423SS*.Hα-helixtrans-61.9-36.4175.1-82.3177.9-74.6131.3-11113E90 A91 V92E90-R94 WeakPolarHBondContact O-CB 3.49Å; E90-R94 VanDerWaalsContact O-CG 3.27Å; E90-R94 WeakPolarHBondContact O-CG 3.49Å; E90-R94 PolarHBondContact O-N 3.1Å; E90-R94 PolarHBondContact O-NE 3.37Å; A91-R94 PolarHBondContact O-N 2.87Å; V92-R94 VanDerWaalsContact C-N 3.34Å; V92-R94 PolarHBondContact O-N 3.33Å
95N80.9Confident82.7Confident145 Ų14581.4 Ų81.478%0.77542%0.42SS*.Hα-helixtrans-85.5-32.9-174.6-147.975.2000113.1A91 V92 V93A91-N95 WeakPolarHBondContact O-CB 3.41Å; A91-N95 PolarHBondContact O-N 3.21Å; V92-N95 PolarHBondContact O-N 2.92Å; V92-N95 VanDerWaalsContact O-N 3.08Å; V93-N95 VanDerWaalsContact C-N 3.31Å; V93-N95 PolarHBondContact O-N 3.43Å
96T81.6Confident83.1Confident61 Ų6176.5 Ų76.537%0.37440%0.395SS..Hα-helixtrans-112.3-24.6-172.971.90000114.3V92 Y98V92-T96 HydrophobicContact CG1-CG2 4.29Å; V92-T96 PolarHBondContact O-N 3.11Å; V92-T96 PolarHBondContact O-OG1 2.87Å; T96-Y98 VanDerWaalsContact C-N 3.29Å; T96-Y98 WeakPolarHBondContact O-CD2 3.36Å; T96-Y98 PolarHBondContact OG1-N 2.89Å
97G82.4Confident83.3Confident9 Ų975.2 Ų75.29%0.09339%0.387CS..  trans85.3-11.6-175.600000115.4V93 H110V93-G97 WeakPolarHBondContact O-CA 3.38Å; V93-G97 PolarHBondContact O-N 3.39Å; G97-H110 PolarHBondContact O-N 3.36Å
98Y87.5Confident83.8Confident65 Ų6573.1 Ų73.126%0.25538%0.375SS..EExtended strand (participates in β ladder)trans-85.7130.2-176.4-67.6-91000112.7V93 T96 Y108 D109 Y116V93-Y98 WeakPolarHBondContact CG2-O 3.28Å; T96-Y98 VanDerWaalsContact C-N 3.29Å; T96-Y98 WeakPolarHBondContact O-CD2 3.36Å; T96-Y98 PolarHBondContact OG1-N 2.89Å; Y98-Y108 CarbonylContact C-O 3.56Å; Y98-Y108 WeakPolarHBondContact CA-O 3.36Å; Y98-D109 HydrophobicContact CD1-CB 3.83Å; Y98-D109 HydrophobicContact CE1-CB 3.67Å; Y98-D109 HydrophobicContact CG-CB 4.43Å; Y98-Y116 HydrophobicContact CE1-CG 4.37Å
99T88.6Confident84.2Confident37 Ų3770 Ų7023%0.22736%0.355CS..EExtended strand (participates in β ladder)trans-115.4141.617054.30000111V93 D101 Y107 Y108 H110V93-T99 HydrophobicContact CB-CG2 4.46Å; V93-T99 HydrophobicContact CG1-CG2 3.76Å; V93-T99 HydrophobicContact CG2-CG2 3.77Å; T99-D101 PolarHBondContact O-N 2.94Å; T99-Y107 CarbonylContact O-C 3.48Å; T99-Y107 WeakPolarHBondContact O-CA 3.21Å; T99-Y108 PolarHBondContact N-O 3.22Å; T99-Y108 PolarHBondContact O-N 2.77Å; T99-Y108 PolarHBondContact OG1-O 2.81Å; T99-H110 WeakPolarHBondContact CG2-NE2 3.4Å; T99-H110 PolarHBondContact OG1-CD2 3.07Å; T99-H110 PolarHBondContact OG1-NE2 3.33Å
100F88.2Confident84.5Confident111 Ų11172.6 Ų72.649%0.48736%0.361SS..EExtended strand (participates in β ladder)trans-81.1118.6178.7-178-102.6000110.9E102 G105 Y107F100-E102 HydrophobicContact CD1-CB 4.48Å; F100-E102 HydrophobicContact CE1-CB 4.19Å; F100-E102 PolarHBondContact O-N 2.85Å; F100-G105 WeakPolarHBondContact CE2-O 3.45Å; F100-Y107 HydrophobicContact CB-CD1 4.3Å; F100-Y107 HydrophobicContact CB-CE1 4.11Å; F100-Y107 HydrophobicContact CD2-CD2 4.07Å; F100-Y107 HydrophobicContact CD2-CE1 4.33Å; F100-Y107 AromaticContact CD2-CE2 3.77Å; F100-Y107 HydrophobicContact CD2-CE2 3.77Å; F100-Y107 HydrophobicContact CD2-CG 4.47Å; F100-Y107 AromaticContact CD2-CZ 3.92Å; F100-Y107 HydrophobicContact CE2-CE2 4.33Å
101D86.5Confident84.8Confident35 Ų3576.8 Ų76.819%0.18738%0.377CS..EExtended strand (participates in β ladder)trans-91.397.9174.2-176.6-1.6000109.4T99 R103 T104 G105 L106 Y115T99-D101 PolarHBondContact O-N 2.94Å; D101-R103 PolarHBondContact O-N 2.64Å; D101-R103 VanDerWaalsContact OD1-CB 3.3Å; D101-R103 WeakPolarHBondContact OD1-CB 3.31Å; D101-R103 PolarHBondContact OD1-N 2.92Å; D101-R103 IonicContact OD1-NE 3.91Å; D101-R103 IonicContact OD2-CZ 2.8Å; D101-R103 IonicContact OD2-NE 2.69Å; D101-R103 IonicContact OD2-NH2 2.69Å; D101-R103 PolarHBondContact OD2-NH2 3.09Å; D101-T104 PolarHBondContact O-N 3.45Å; D101-T104 PolarHBondContact O-OG1 3.07Å; D101-G105 PolarHBondContact O-N 3.4Å; D101-L106 PolarHBondContact N-O 3.29Å; D101-Y115 HydrophobicContact CB-CE1 3.77Å; D101-Y115 WeakPolarHBondContact OD2-CE1 3.5Å; D101-Y115 PolarHBondContact OD2-OH 2.93Å
102E83.9Confident85.1Confident176 Ų17677.8 Ų77.882%0.82238%0.382SS*.THydrogen-bonded Turntrans-55.1-23-178.2-171.7176.6-165.100113.4F100F100-E102 HydrophobicContact CD1-CB 4.48Å; F100-E102 HydrophobicContact CE1-CB 4.19Å; F100-E102 PolarHBondContact O-N 2.85Å
103R80.4Confident85.5Confident83 Ų8375 Ų7531%0.31337%0.369SS..THydrogen-bonded Turntrans-78.5-29179178.7-173.560.283.817.4113.2D101 Y115 F159D101-R103 PolarHBondContact O-N 2.64Å; D101-R103 VanDerWaalsContact OD1-CB 3.3Å; D101-R103 WeakPolarHBondContact OD1-CB 3.31Å; D101-R103 PolarHBondContact OD1-N 2.92Å; D101-R103 IonicContact OD1-NE 3.91Å; D101-R103 IonicContact OD2-CZ 2.8Å; D101-R103 IonicContact OD2-NE 2.69Å; D101-R103 IonicContact OD2-NH2 2.69Å; D101-R103 PolarHBondContact OD2-NH2 3.09Å; R103-Y115 PolarHBondContact NH2-OH 3.19Å; R103-F159 HydrophobicContact CG-CD1 3.81Å; R103-F159 HydrophobicContact CG-CE1 4.42Å; R103-F159 PolarHBondContact NH1-O 3.49Å; R103-F159 WeakPolarHBondContact O-CD1 3.4Å; R103-F159 WeakPolarHBondContact O-CG 3.47Å
104T84.5Confident86Confident19 Ų1975.8 Ų75.812%0.11737%0.367CS..THydrogen-bonded Turntrans-103.6-21.2176.862.20000112.5D101 L106 Y115 F156D101-T104 PolarHBondContact O-N 3.45Å; D101-T104 PolarHBondContact O-OG1 3.07Å; T104-L106 PolarHBondContact O-N 3.29Å; T104-L106 PolarHBondContact OG1-N 3.11Å; T104-Y115 HydrophobicContact CG2-CE1 4.11Å; T104-F156 HydrophobicContact CG2-CE1 4.27Å; T104-F156 HydrophobicContact CG2-CE2 4.25Å; T104-F156 HydrophobicContact CG2-CZ 3.68Å
105G85.1Confident86.7Confident37 Ų3768.2 Ų68.238%0.38134%0.339SS..THydrogen-bonded Turntrans74.98.7-171.600000113.8F100 D101F100-G105 WeakPolarHBondContact CE2-O 3.45Å; D101-G105 PolarHBondContact O-N 3.4Å
106L89.1Confident87.2Confident12 Ų1264.2 Ų64.26%0.06331%0.313CS..EExtended strand (participates in β ladder)trans-110.7162.9-177.7-56-165.3000111.9D101 T104 Y115 D117 F156D101-L106 PolarHBondContact N-O 3.29Å; T104-L106 PolarHBondContact O-N 3.29Å; T104-L106 PolarHBondContact OG1-N 3.11Å; L106-Y115 HydrophobicContact CB-CD1 3.85Å; L106-Y115 HydrophobicContact CB-CG 4.34Å; L106-D117 HydrophobicContact CD1-CB 4.41Å; L106-D117 HydrophobicContact CD2-CB 3.82Å; L106-F156 HydrophobicContact CD1-CD2 4.31Å; L106-F156 HydrophobicContact CD1-CE2 3.32Å; L106-F156 HydrophobicContact CD1-CZ 3.69Å; L106-F156 HydrophobicContact CG-CE2 3.82Å; L106-F156 HydrophobicContact CG-CZ 4.3Å
107Y90.2Very high87.6Confident95 Ų9561.9 Ų61.937%0.37330%0.298SS..EExtended strand (participates in β ladder)trans-91.5106.4176.3-76.4-97000110.6T99 F100 Y115 Y116 P118T99-Y107 CarbonylContact O-C 3.48Å; T99-Y107 WeakPolarHBondContact O-CA 3.21Å; F100-Y107 HydrophobicContact CB-CD1 4.3Å; F100-Y107 HydrophobicContact CB-CE1 4.11Å; F100-Y107 HydrophobicContact CD2-CD2 4.07Å; F100-Y107 HydrophobicContact CD2-CE1 4.33Å; F100-Y107 AromaticContact CD2-CE2 3.77Å; F100-Y107 HydrophobicContact CD2-CE2 3.77Å; F100-Y107 HydrophobicContact CD2-CG 4.47Å; F100-Y107 AromaticContact CD2-CZ 3.92Å; F100-Y107 HydrophobicContact CE2-CE2 4.33Å; Y107-Y115 CarbonylContact O-C 3.52Å; Y107-Y115 WeakPolarHBondContact O-CA 3.48Å; Y107-Y116 PolarHBondContact N-O 2.74Å; Y107-Y116 PolarHBondContact O-N 3.11Å; Y107-P118 HydrophobicContact CD2-CG 3.97Å; Y107-P118 HydrophobicContact CE2-CG 3.92Å
108Y92.3Very high87.8Confident68 Ų6864.6 Ų64.627%0.26731%0.314SS..EExtended strand (participates in β ladder)trans-75.4125.1174.7-177-106.5000111.4Y98 T99 H110 Y115Y98-Y108 CarbonylContact C-O 3.56Å; Y98-Y108 WeakPolarHBondContact CA-O 3.36Å; T99-Y108 PolarHBondContact N-O 3.22Å; T99-Y108 PolarHBondContact O-N 2.77Å; T99-Y108 PolarHBondContact OG1-O 2.81Å; Y108-H110 AromaticContact CD1-CE1 3.9Å; Y108-H110 AromaticContact CD1-ND1 3.94Å; Y108-H110 AromaticContact CE1-CE1 3.99Å; Y108-H110 AromaticContact CE1-ND1 3.65Å; Y108-Y115 HydrophobicContact CD2-CD1 4.07Å; Y108-Y115 AromaticContact CD2-CD2 3.91Å; Y108-Y115 HydrophobicContact CD2-CD2 3.91Å; Y108-Y115 AromaticContact CD2-CE1 3.86Å; Y108-Y115 HydrophobicContact CD2-CE1 3.86Å; Y108-Y115 AromaticContact CD2-CE2 3.68Å; Y108-Y115 HydrophobicContact CD2-CE2 3.68Å; Y108-Y115 HydrophobicContact CD2-CG 4.13Å; Y108-Y115 AromaticContact CD2-CZ 3.68Å; Y108-Y115 HydrophobicContact CE2-CE2 4.16Å; Y108-Y115 HydrophobicContact CG-CD1 4.46Å; Y108-Y115 HydrophobicContact CG-CE1 4.2Å
109D89.2Confident87.7Confident15 Ų1568.1 Ų68.18%0.0833%0.333CS..EExtended strand (participates in β ladder)trans-90119.8168.1171.231.6000110.6Y98 K111 S112 G113 Y114Y98-D109 HydrophobicContact CD1-CB 3.83Å; Y98-D109 HydrophobicContact CE1-CB 3.67Å; Y98-D109 HydrophobicContact CG-CB 4.43Å; D109-K111 PolarHBondContact O-N 2.97Å; D109-K111 WeakPolarHBondContact OD1-CB 3.42Å; D109-K111 PolarHBondContact OD1-N 3.14Å; D109-S112 WeakPolarHBondContact OD2-CB 3.31Å; D109-S112 PolarHBondContact OD2-N 2.92Å; D109-S112 PolarHBondContact OD2-OG 3.44Å; D109-G113 VanDerWaalsContact O-CA 3.32Å; D109-G113 WeakPolarHBondContact O-CA 3.21Å; D109-G113 PolarHBondContact O-N 3.47Å; D109-Y114 PolarHBondContact N-O 2.96Å
110H84.5Confident87.5Confident116 Ų11668.9 Ų68.954%0.53734%0.336SS..THydrogen-bonded Turntrans-67.5-19.8177.3-71.1-84.3000114.1G97 T99 Y108G97-H110 PolarHBondContact O-N 3.36Å; T99-H110 WeakPolarHBondContact CG2-NE2 3.4Å; T99-H110 PolarHBondContact OG1-CD2 3.07Å; T99-H110 PolarHBondContact OG1-NE2 3.33Å; Y108-H110 AromaticContact CD1-CE1 3.9Å; Y108-H110 AromaticContact CD1-ND1 3.94Å; Y108-H110 AromaticContact CE1-CE1 3.99Å; Y108-H110 AromaticContact CE1-ND1 3.65Å
111K85.1Confident87.5Confident174 Ų17470 Ų7076%0.75734%0.342SS*.THydrogen-bonded Turntrans-83.7-51.7-177.4-62.2179179.7177.30112D109D109-K111 PolarHBondContact O-N 2.97Å; D109-K111 WeakPolarHBondContact OD1-CB 3.42Å; D109-K111 PolarHBondContact OD1-N 3.14Å
112S87.8Confident87.8Confident60 Ų6068.6 Ų68.642%0.4234%0.335SS..THydrogen-bonded Turntrans-83-29.3178.663.20000113.2D109 Y114D109-S112 WeakPolarHBondContact OD2-CB 3.31Å; D109-S112 PolarHBondContact OD2-N 2.92Å; D109-S112 PolarHBondContact OD2-OG 3.44Å; S112-Y114 VanDerWaalsContact C-N 3.31Å; S112-Y114 WeakPolarHBondContact O-CD2 3.46Å; S112-Y114 PolarHBondContact OG-N 3.46Å
113G88.8Confident88.2Confident21 Ų2161.8 Ų61.822%0.21630%0.303CS..  trans78.911.5-170.500000114.2D109 P126D109-G113 VanDerWaalsContact O-CA 3.32Å; D109-G113 WeakPolarHBondContact O-CA 3.21Å; D109-G113 PolarHBondContact O-N 3.47Å; G113-P126 VanDerWaalsContact O-CD 3.23Å; G113-P126 WeakPolarHBondContact O-CD 3.36Å; G113-P126 WeakPolarHBondContact O-CG 3.43Å
114Y90.6Very high88.6Confident71 Ų7158.8 Ų58.828%0.27829%0.292SS..PPolyproline II helixtrans-90.8156.2176.1-70.8-121.8000109.9D109 S112 F123 Y124 E125 Y132D109-Y114 PolarHBondContact N-O 2.96Å; S112-Y114 VanDerWaalsContact C-N 3.31Å; S112-Y114 WeakPolarHBondContact O-CD2 3.46Å; S112-Y114 PolarHBondContact OG-N 3.46Å; Y114-F123 HydrophobicContact CD1-CB 4.39Å; Y114-Y124 WeakPolarHBondContact CA-O 3.17Å; Y114-E125 HydrophobicContact CD1-CB 3.84Å; Y114-E125 HydrophobicContact CD1-CG 4.23Å; Y114-E125 HydrophobicContact CE1-CB 3.52Å; Y114-E125 HydrophobicContact CE1-CG 3.73Å; Y114-E125 HydrophobicContact CE2-CG 4.13Å; Y114-Y132 HydrophobicContact CE1-CD2 4.22Å; Y114-Y132 HydrophobicContact CE1-CE2 4.25Å
115Y93.1Very high89Confident22 Ų2259 Ų599%0.08629%0.291CS..EExtended strand (participates in β ladder)trans-98.9137.1165.1-71.8-96.3000109.5D101 R103 T104 L106 Y107 Y108 F123 Y124 P126 F156D101-Y115 HydrophobicContact CB-CE1 3.77Å; D101-Y115 WeakPolarHBondContact OD2-CE1 3.5Å; D101-Y115 PolarHBondContact OD2-OH 2.93Å; R103-Y115 PolarHBondContact NH2-OH 3.19Å; T104-Y115 HydrophobicContact CG2-CE1 4.11Å; L106-Y115 HydrophobicContact CB-CD1 3.85Å; L106-Y115 HydrophobicContact CB-CG 4.34Å; Y107-Y115 CarbonylContact O-C 3.52Å; Y107-Y115 WeakPolarHBondContact O-CA 3.48Å; Y108-Y115 HydrophobicContact CD2-CD1 4.07Å; Y108-Y115 AromaticContact CD2-CD2 3.91Å; Y108-Y115 HydrophobicContact CD2-CD2 3.91Å; Y108-Y115 AromaticContact CD2-CE1 3.86Å; Y108-Y115 HydrophobicContact CD2-CE1 3.86Å; Y108-Y115 AromaticContact CD2-CE2 3.68Å; Y108-Y115 HydrophobicContact CD2-CE2 3.68Å; Y108-Y115 HydrophobicContact CD2-CG 4.13Å; Y108-Y115 AromaticContact CD2-CZ 3.68Å; Y108-Y115 HydrophobicContact CE2-CE2 4.16Å; Y108-Y115 HydrophobicContact CG-CD1 4.46Å; Y108-Y115 HydrophobicContact CG-CE1 4.2Å; Y115-F123 CarbonylContact O-C 3.57Å; Y115-F123 WeakPolarHBondContact O-CA 3.41Å; Y115-Y124 HydrophobicContact CD2-CD1 4.15Å; Y115-Y124 PolarHBondContact N-O 2.63Å; Y115-Y124 PolarHBondContact O-N 3.28Å; Y115-P126 HydrophobicContact CD2-CG 3.69Å; Y115-P126 HydrophobicContact CE2-CG 3.75Å; Y115-F156 HydrophobicContact CG-CZ 4.44Å
116Y91.9Very high89Confident62 Ų6258.8 Ų58.824%0.24328%0.283CS..EExtended strand (participates in β ladder)trans-103130.9172.1177.5-107000110.6Y98 Y107 P118 F123Y98-Y116 HydrophobicContact CE1-CG 4.37Å; Y107-Y116 PolarHBondContact N-O 2.74Å; Y107-Y116 PolarHBondContact O-N 3.11Å; Y116-P118 HydrophobicContact CD1-CB 4.49Å; Y116-P118 HydrophobicContact CE1-CB 4.01Å; Y116-P118 WeakPolarHBondContact O-CD 3.46Å; Y116-F123 AromaticContact CD2-CD1 3.94Å; Y116-F123 HydrophobicContact CD2-CD1 3.94Å; Y116-F123 HydrophobicContact CD2-CD2 4.05Å; Y116-F123 AromaticContact CD2-CE1 3.62Å; Y116-F123 HydrophobicContact CD2-CE1 3.62Å; Y116-F123 AromaticContact CD2-CE2 3.73Å; Y116-F123 HydrophobicContact CD2-CE2 3.73Å; Y116-F123 HydrophobicContact CD2-CG 4.15Å; Y116-F123 AromaticContact CD2-CZ 3.51Å; Y116-F123 HydrophobicContact CD2-CZ 3.51Å; Y116-F123 HydrophobicContact CE2-CD2 4.35Å; Y116-F123 HydrophobicContact CE2-CE1 4.35Å; Y116-F123 AromaticContact CE2-CE2 3.77Å; Y116-F123 HydrophobicContact CE2-CE2 3.77Å; Y116-F123 AromaticContact CE2-CZ 3.77Å; Y116-F123 HydrophobicContact CE2-CZ 3.77Å; Y116-F123 HydrophobicContact CG-CE1 4.32Å
117D89.5Confident88.6Confident11 Ų1165.9 Ų65.96%0.05931%0.313CS..EExtended strand (participates in β ladder)trans-98.8107.6174.4-172.8-21.1000110.1L106 E119 N120 Q121 L122L106-D117 HydrophobicContact CD1-CB 4.41Å; L106-D117 HydrophobicContact CD2-CB 3.82Å; D117-E119 VanDerWaalsContact C-N 3.29Å; D117-E119 PolarHBondContact O-N 2.96Å; D117-E119 WeakPolarHBondContact OD1-CA 3.42Å; D117-E119 WeakPolarHBondContact OD1-CB 3.41Å; D117-E119 PolarHBondContact OD1-N 3.31Å; D117-N120 PolarHBondContact OD1-N 3.04Å; D117-N120 PolarHBondContact OD2-ND2 3.42Å; D117-Q121 WeakPolarHBondContact O-CA 3.39Å; D117-Q121 PolarHBondContact O-N 3.45Å; D117-L122 HydrophobicContact CB-CB 4.43Å; D117-L122 PolarHBondContact N-O 2.91Å; D117-L122 PolarHBondContact O-N 2.98Å
118P86.3Confident88.4Confident66 Ų6665 Ų6543%0.42932%0.318SS..THydrogen-bonded Turntrans-75.2-16.7-179.734.4-38.1000113.2Y107 Y116Y107-P118 HydrophobicContact CD2-CG 3.97Å; Y107-P118 HydrophobicContact CE2-CG 3.92Å; Y116-P118 HydrophobicContact CD1-CB 4.49Å; Y116-P118 HydrophobicContact CE1-CB 4.01Å; Y116-P118 WeakPolarHBondContact O-CD 3.46Å
119E85.5Confident88Confident140 Ų14063.3 Ų63.365%0.65432%0.321SS*.THydrogen-bonded Turntrans-78.8-40.9179.1-169.8168.3-15200110D117 K155D117-E119 VanDerWaalsContact C-N 3.29Å; D117-E119 PolarHBondContact O-N 2.96Å; D117-E119 WeakPolarHBondContact OD1-CA 3.42Å; D117-E119 WeakPolarHBondContact OD1-CB 3.41Å; D117-E119 PolarHBondContact OD1-N 3.31Å; E119-K155 IonicContact OE2-NZ 3.17Å
120N85.4Confident87.9Confident53 Ų5364.5 Ų64.528%0.28333%0.329SS..THydrogen-bonded Turntrans-103.2-10.1-178.5-61.2-64.4000115.1D117 L122 M152D117-N120 PolarHBondContact OD1-N 3.04Å; D117-N120 PolarHBondContact OD2-ND2 3.42Å; N120-L122 VanDerWaalsContact C-N 3.27Å; N120-L122 HydrophobicContact CB-CB 4.34Å; N120-L122 HydrophobicContact CB-CD1 3.7Å; N120-L122 HydrophobicContact CB-CG 3.75Å; N120-L122 PolarHBondContact O-N 2.99Å; N120-M152 WeakPolarHBondContact ND2-CE 3.49Å; N120-M152 PolarHBondContact ND2-SD 3.34Å; N120-M152 WeakPolarHBondContact OD1-CE 3.46Å
121Q88.5Confident88.1Confident134 Ų13460 Ų6063%0.62631%0.308SS*.THydrogen-bonded Turntrans57.439.9-171.3-53.417712.300112.5D117D117-Q121 WeakPolarHBondContact O-CA 3.39Å; D117-Q121 PolarHBondContact O-N 3.45Å
122L92.1Very high88.5Confident6 Ų654 Ų543%0.03128%0.281CS..EExtended strand (participates in β ladder)trans-111.1146.7-179.2-63.7175000111.1D117 N120 Y131 Y132 K133 Y144D117-L122 HydrophobicContact CB-CB 4.43Å; D117-L122 PolarHBondContact N-O 2.91Å; D117-L122 PolarHBondContact O-N 2.98Å; N120-L122 VanDerWaalsContact C-N 3.27Å; N120-L122 HydrophobicContact CB-CB 4.34Å; N120-L122 HydrophobicContact CB-CD1 3.7Å; N120-L122 HydrophobicContact CB-CG 3.75Å; N120-L122 PolarHBondContact O-N 2.99Å; L122-Y131 HydrophobicContact CB-CD1 3.97Å; L122-Y131 HydrophobicContact CD1-CD1 4.06Å; L122-Y131 HydrophobicContact CD1-CG 4.47Å; L122-Y132 WeakPolarHBondContact CA-O 3.31Å; L122-K133 HydrophobicContact CD2-CB 3.74Å; L122-K133 HydrophobicContact CD2-CG 4.17Å; L122-Y144 HydrophobicContact CD1-CD1 3.64Å; L122-Y144 HydrophobicContact CD1-CE1 3.77Å; L122-Y144 HydrophobicContact CD1-CG 4.11Å; L122-Y144 HydrophobicContact CD2-CD1 4.26Å; L122-Y144 HydrophobicContact CD2-CD2 4.2Å; L122-Y144 HydrophobicContact CD2-CG 3.87Å
123F91.3Very high88.7Confident32 Ų3256.7 Ų56.714%0.1429%0.285CS..EExtended strand (participates in β ladder)trans-104.5125.1171.2-65.5-100000108.9Y114 Y115 Y116 Y131 Y132 Y141Y114-F123 HydrophobicContact CD1-CB 4.39Å; Y115-F123 CarbonylContact O-C 3.57Å; Y115-F123 WeakPolarHBondContact O-CA 3.41Å; Y116-F123 AromaticContact CD2-CD1 3.94Å; Y116-F123 HydrophobicContact CD2-CD1 3.94Å; Y116-F123 HydrophobicContact CD2-CD2 4.05Å; Y116-F123 AromaticContact CD2-CE1 3.62Å; Y116-F123 HydrophobicContact CD2-CE1 3.62Å; Y116-F123 AromaticContact CD2-CE2 3.73Å; Y116-F123 HydrophobicContact CD2-CE2 3.73Å; Y116-F123 HydrophobicContact CD2-CG 4.15Å; Y116-F123 AromaticContact CD2-CZ 3.51Å; Y116-F123 HydrophobicContact CD2-CZ 3.51Å; Y116-F123 HydrophobicContact CE2-CD2 4.35Å; Y116-F123 HydrophobicContact CE2-CE1 4.35Å; Y116-F123 AromaticContact CE2-CE2 3.77Å; Y116-F123 HydrophobicContact CE2-CE2 3.77Å; Y116-F123 AromaticContact CE2-CZ 3.77Å; Y116-F123 HydrophobicContact CE2-CZ 3.77Å; Y116-F123 HydrophobicContact CG-CE1 4.32Å; F123-Y131 CarbonylContact O-C 3.56Å; F123-Y131 WeakPolarHBondContact O-CA 3.3Å; F123-Y132 PolarHBondContact N-O 3.41Å; F123-Y132 PolarHBondContact O-N 3.21Å; F123-Y141 HydrophobicContact CD2-CD1 4.27Å; F123-Y141 AromaticContact CD2-CE1 3.67Å; F123-Y141 HydrophobicContact CD2-CE1 3.67Å; F123-Y141 AromaticContact CE2-CE1 3.77Å; F123-Y141 HydrophobicContact CE2-CE1 3.77Å; F123-Y141 HydrophobicContact CG-CE1 4.13Å; F123-Y141 HydrophobicContact CZ-CE1 4.3Å
124Y90.6Very high88.7Confident21 Ų2160.8 Ų60.88%0.08229%0.294CS..EExtended strand (participates in β ladder)trans-104.8124.6178.5174.1-96.5000110.2Y114 Y115 P126 T130 Y131 F156Y114-Y124 WeakPolarHBondContact CA-O 3.17Å; Y115-Y124 HydrophobicContact CD2-CD1 4.15Å; Y115-Y124 PolarHBondContact N-O 2.63Å; Y115-Y124 PolarHBondContact O-N 3.28Å; Y124-P126 HydrophobicContact CD1-CG 4.33Å; Y124-P126 HydrophobicContact CE1-CB 4.31Å; Y124-P126 HydrophobicContact CE1-CG 4.2Å; Y124-P126 WeakPolarHBondContact O-CD 3.28Å; Y124-T130 WeakPolarHBondContact CA-O 3.45Å; Y124-Y131 HydrophobicContact CD2-CD1 4.07Å; Y124-Y131 AromaticContact CD2-CD2 3.87Å; Y124-Y131 HydrophobicContact CD2-CD2 3.87Å; Y124-Y131 AromaticContact CD2-CE1 3.8Å; Y124-Y131 HydrophobicContact CD2-CE1 3.8Å; Y124-Y131 AromaticContact CD2-CE2 3.55Å; Y124-Y131 HydrophobicContact CD2-CE2 3.55Å; Y124-Y131 HydrophobicContact CD2-CG 4.12Å; Y124-Y131 AromaticContact CD2-CZ 3.52Å; Y124-Y131 HydrophobicContact CE2-CD2 4.45Å; Y124-Y131 AromaticContact CE2-CE2 3.98Å; Y124-Y131 HydrophobicContact CE2-CE2 3.98Å; Y124-Y131 HydrophobicContact CG-CD1 4.48Å; Y124-Y131 HydrophobicContact CG-CE1 4.13Å; Y124-F156 AromaticContact CD1-CD1 3.99Å; Y124-F156 HydrophobicContact CD1-CD1 3.99Å; Y124-F156 AromaticContact CD1-CE1 3.56Å; Y124-F156 HydrophobicContact CD1-CE1 3.56Å; Y124-F156 HydrophobicContact CD1-CZ 4.06Å; Y124-F156 AromaticContact CE1-CD1 3.41Å; Y124-F156 HydrophobicContact CE1-CD1 3.41Å; Y124-F156 VanDerWaalsContact CE1-CD1 3.41Å; Y124-F156 AromaticContact CE1-CE1 3.25Å; Y124-F156 HydrophobicContact CE1-CE1 3.25Å; Y124-F156 HydrophobicContact CE1-CG 4.43Å; Y124-F156 HydrophobicContact CE1-CZ 4.19Å; Y124-F156 HydrophobicContact CE2-CD1 4.04Å; Y124-F156 HydrophobicContact CE2-CG 4.42Å; Y124-F156 HydrophobicContact CG-CE1 4.36Å; Y124-F156 AromaticContact CZ-CD1 3.43Å; Y124-F156 VanDerWaalsContact CZ-CD1 3.43Å; Y124-F156 AromaticContact CZ-CE1 3.82Å
125E91.1Very high88.6Confident24 Ų2459.9 Ų59.911%0.11230%0.295CS..EExtended strand (participates in β ladder)trans-93.3115.4174.3-167.1-167.8-176.500110.9Y114 K127 T128 G129 T130 Y132Y114-E125 HydrophobicContact CD1-CB 3.84Å; Y114-E125 HydrophobicContact CD1-CG 4.23Å; Y114-E125 HydrophobicContact CE1-CB 3.52Å; Y114-E125 HydrophobicContact CE1-CG 3.73Å; Y114-E125 HydrophobicContact CE2-CG 4.13Å; E125-K127 HydrophobicContact CG-CB 4.27Å; E125-K127 PolarHBondContact O-N 3.45Å; E125-T128 WeakPolarHBondContact OE2-CB 3.47Å; E125-T128 WeakPolarHBondContact OE2-CG2 3.35Å; E125-T128 PolarHBondContact OE2-OG1 3.16Å; E125-G129 WeakPolarHBondContact O-CA 3.35Å; E125-G129 PolarHBondContact O-N 2.99Å; E125-T130 PolarHBondContact N-O 3.03Å; E125-Y132 HydrophobicContact CB-CE2 3.98Å
126P85.4Confident88.2Confident31 Ų3163.7 Ų63.720%0.20132%0.324CS..THydrogen-bonded Turntrans-63.6-23.2179.5-25.236.5000114.8G113 Y115 Y124 Y164G113-P126 VanDerWaalsContact O-CD 3.23Å; G113-P126 WeakPolarHBondContact O-CD 3.36Å; G113-P126 WeakPolarHBondContact O-CG 3.43Å; Y115-P126 HydrophobicContact CD2-CG 3.69Å; Y115-P126 HydrophobicContact CE2-CG 3.75Å; Y124-P126 HydrophobicContact CD1-CG 4.33Å; Y124-P126 HydrophobicContact CE1-CB 4.31Å; Y124-P126 HydrophobicContact CE1-CG 4.2Å; Y124-P126 WeakPolarHBondContact O-CD 3.28Å; P126-Y164 WeakPolarHBondContact O-CE1 3.31Å; P126-Y164 WeakPolarHBondContact O-CE2 3.16Å; P126-Y164 PolarHBondContact O-OH 3.32Å
127K82.3Confident88Confident161 Ų16169.1 Ų69.170%0.735%0.352SS*.THydrogen-bonded Turntrans-79.2-35.5-175.1-66.9178.6-178.4171.30113.3E125 Y164E125-K127 HydrophobicContact CG-CB 4.27Å; E125-K127 PolarHBondContact O-N 3.45Å; K127-Y164 PolarHBondContact O-OH 2.69Å
128T86Confident88Confident77 Ų7772.4 Ų72.447%0.47237%0.372SS..THydrogen-bonded Turntrans-102.6-21.7178.459.50000112.6E125 T130E125-T128 WeakPolarHBondContact OE2-CB 3.47Å; E125-T128 WeakPolarHBondContact OE2-CG2 3.35Å; E125-T128 PolarHBondContact OE2-OG1 3.16Å; T128-T130 VanDerWaalsContact C-N 3.29Å; T128-T130 VanDerWaalsContact CB-OG1 3.29Å; T128-T130 WeakPolarHBondContact CB-OG1 3.26Å; T128-T130 WeakPolarHBondContact OG1-CB 3.45Å; T128-T130 PolarHBondContact OG1-N 2.83Å; T128-T130 PolarHBondContact OG1-OG1 3.43Å
129G83.9Confident88.1Confident33 Ų3371.1 Ų71.134%0.3437%0.371SS..THydrogen-bonded Turntrans7717.2-172.600000113.3E125E125-G129 WeakPolarHBondContact O-CA 3.35Å; E125-G129 PolarHBondContact O-N 2.99Å
130T85.8Confident88.2Confident40 Ų4070.2 Ų70.225%0.24537%0.367CS..EExtended strand (participates in β ladder)trans-98.7141.5-172.3-41.40000110.8Y124 E125 T128 Y132 N143Y124-T130 WeakPolarHBondContact CA-O 3.45Å; E125-T130 PolarHBondContact N-O 3.03Å; T128-T130 VanDerWaalsContact C-N 3.29Å; T128-T130 VanDerWaalsContact CB-OG1 3.29Å; T128-T130 WeakPolarHBondContact CB-OG1 3.26Å; T128-T130 WeakPolarHBondContact OG1-CB 3.45Å; T128-T130 PolarHBondContact OG1-N 2.83Å; T128-T130 PolarHBondContact OG1-OG1 3.43Å; T130-Y132 HydrophobicContact CG2-CE2 4.16Å; T130-N143 WeakPolarHBondContact CG2-OD1 3.22Å
131Y89.9Confident88.4Confident21 Ų2173.7 Ų73.78%0.08238%0.377CS..EExtended strand (participates in β ladder)trans-94.6141.4167.8-73.9-90000109.8L122 F123 Y124 Y144 F156L122-Y131 HydrophobicContact CB-CD1 3.97Å; L122-Y131 HydrophobicContact CD1-CD1 4.06Å; L122-Y131 HydrophobicContact CD1-CG 4.47Å; F123-Y131 CarbonylContact O-C 3.56Å; F123-Y131 WeakPolarHBondContact O-CA 3.3Å; Y124-Y131 HydrophobicContact CD2-CD1 4.07Å; Y124-Y131 AromaticContact CD2-CD2 3.87Å; Y124-Y131 HydrophobicContact CD2-CD2 3.87Å; Y124-Y131 AromaticContact CD2-CE1 3.8Å; Y124-Y131 HydrophobicContact CD2-CE1 3.8Å; Y124-Y131 AromaticContact CD2-CE2 3.55Å; Y124-Y131 HydrophobicContact CD2-CE2 3.55Å; Y124-Y131 HydrophobicContact CD2-CG 4.12Å; Y124-Y131 AromaticContact CD2-CZ 3.52Å; Y124-Y131 HydrophobicContact CE2-CD2 4.45Å; Y124-Y131 AromaticContact CE2-CE2 3.98Å; Y124-Y131 HydrophobicContact CE2-CE2 3.98Å; Y124-Y131 HydrophobicContact CG-CD1 4.48Å; Y124-Y131 HydrophobicContact CG-CE1 4.13Å; Y131-Y144 PolarHBondContact O-N 3.27Å; Y131-F156 WeakPolarHBondContact OH-CD2 3.28Å
132Y91.9Very high88.4Confident48 Ų4870.6 Ų70.619%0.18837%0.367CS..EExtended strand (participates in β ladder)trans-123.3135.9178.8-65.8-90.9000109.7Y114 L122 F123 E125 T130 T142 N143Y114-Y132 HydrophobicContact CE1-CD2 4.22Å; Y114-Y132 HydrophobicContact CE1-CE2 4.25Å; L122-Y132 WeakPolarHBondContact CA-O 3.31Å; F123-Y132 PolarHBondContact N-O 3.41Å; F123-Y132 PolarHBondContact O-N 3.21Å; E125-Y132 HydrophobicContact CB-CE2 3.98Å; T130-Y132 HydrophobicContact CG2-CE2 4.16Å; Y132-T142 CarbonylContact C-O 3.54Å; Y132-T142 VanDerWaalsContact CA-O 3.27Å; Y132-T142 WeakPolarHBondContact CA-O 3.23Å; Y132-N143 WeakPolarHBondContact CE1-OD1 3.34Å
133K92.1Very high88.2Confident117 Ų11775.2 Ų75.251%0.50939%0.392SS..EExtended strand (participates in β ladder)trans-106.3126.7171.5-172.1177.3179.6-178.50109.6L122 T142L122-K133 HydrophobicContact CD2-CB 3.74Å; L122-K133 HydrophobicContact CD2-CG 4.17Å; K133-T142 PolarHBondContact N-O 3.05Å; K133-T142 PolarHBondContact O-N 3.06Å; K133-T142 PolarHBondContact O-OG1 2.93Å; K133-T142 VanDerWaalsContact O-OG1 3.14Å
134Y89.9Confident87.9Confident106 Ų10677.2 Ų77.242%0.41640%0.399SS..EExtended strand (participates in β ladder)trans-75.8129.7172.9-178.1-111.3000110.3G139 Y141Y134-G139 WeakPolarHBondContact CE2-O 3.41Å; Y134-Y141 HydrophobicContact CD2-CD1 4.22Å; Y134-Y141 HydrophobicContact CD2-CD2 4.17Å; Y134-Y141 AromaticContact CD2-CE1 3.81Å; Y134-Y141 HydrophobicContact CD2-CE1 3.81Å; Y134-Y141 AromaticContact CD2-CE2 3.74Å; Y134-Y141 HydrophobicContact CD2-CE2 3.74Å; Y134-Y141 HydrophobicContact CD2-CG 4.39Å; Y134-Y141 AromaticContact CD2-CZ 3.55Å; Y134-Y141 HydrophobicContact CE2-CE2 4.15Å; Y134-Y141 HydrophobicContact CG-CE1 4.22Å
135N87.6Confident87.2Confident53 Ų5382.1 Ų82.128%0.28343%0.431SS..  trans-97.6110.2170.7-175.9-0.7000109.6E137 T138 G139 E140N135-E137 PolarHBondContact O-N 2.93Å; N135-E137 PolarHBondContact OD1-N 2.88Å; N135-T138 PolarHBondContact ND2-OG1 3.11Å; N135-T138 PolarHBondContact O-N 2.89Å; N135-G139 WeakPolarHBondContact O-CA 3.39Å; N135-G139 PolarHBondContact O-N 3.41Å; N135-E140 PolarHBondContact N-O 2.61Å
136S86.1Confident85.8Confident101 Ų10182.7 Ų82.771%0.70644%0.44SS*.THydrogen-bonded Turntrans-66.5-18.1179.652.90000114.5
137E86.1Confident84.6Confident177 Ų17784.9 Ų84.983%0.82746%0.456SS*.THydrogen-bonded Turntrans-85.3-34.7-179.7-62-178.8176.100112.5N135N135-E137 PolarHBondContact O-N 2.93Å; N135-E137 PolarHBondContact OD1-N 2.88Å
138T90Very high83.2Confident79 Ų7987.2 Ų87.249%0.48547%0.47SS..THydrogen-bonded Turntrans-101.7-18.1178.964.10000113.7N135 E140N135-T138 PolarHBondContact ND2-OG1 3.11Å; N135-T138 PolarHBondContact O-N 2.89Å; T138-E140 VanDerWaalsContact C-N 3.26Å; T138-E140 WeakPolarHBondContact OG1-CB 3.45Å; T138-E140 PolarHBondContact OG1-N 3.4Å
139G87.7Confident81.4Confident39 Ų3990.8 Ų90.840%0.40249%0.486SS..  trans77.18.2-172.600000114.2Y134 N135Y134-G139 WeakPolarHBondContact CE2-O 3.41Å; N135-G139 WeakPolarHBondContact O-CA 3.39Å; N135-G139 PolarHBondContact O-N 3.41Å
140E88.1Confident80Confident122 Ų12291.7 Ų91.757%0.5748%0.483SS*.  trans-102.2155.7-172.7-61.3178.1145.300113N135 T138N135-E140 PolarHBondContact N-O 2.61Å; T138-E140 VanDerWaalsContact C-N 3.26Å; T138-E140 WeakPolarHBondContact OG1-CB 3.45Å; T138-E140 PolarHBondContact OG1-N 3.4Å
141Y89.4Confident78.5Confident125 Ų12593.6 Ų93.649%0.4950%0.503SS..EExtended strand (participates in β ladder)trans-100.1126.1172.6-69.6-91.8000110.4F123 Y134F123-Y141 HydrophobicContact CD2-CD1 4.27Å; F123-Y141 AromaticContact CD2-CE1 3.67Å; F123-Y141 HydrophobicContact CD2-CE1 3.67Å; F123-Y141 AromaticContact CE2-CE1 3.77Å; F123-Y141 HydrophobicContact CE2-CE1 3.77Å; F123-Y141 HydrophobicContact CG-CE1 4.13Å; F123-Y141 HydrophobicContact CZ-CE1 4.3Å; Y134-Y141 HydrophobicContact CD2-CD1 4.22Å; Y134-Y141 HydrophobicContact CD2-CD2 4.17Å; Y134-Y141 AromaticContact CD2-CE1 3.81Å; Y134-Y141 HydrophobicContact CD2-CE1 3.81Å; Y134-Y141 AromaticContact CD2-CE2 3.74Å; Y134-Y141 HydrophobicContact CD2-CE2 3.74Å; Y134-Y141 HydrophobicContact CD2-CG 4.39Å; Y134-Y141 AromaticContact CD2-CZ 3.55Å; Y134-Y141 HydrophobicContact CE2-CE2 4.15Å; Y134-Y141 HydrophobicContact CG-CE1 4.22Å
142T89.9Confident76.7Confident69 Ų6994.9 Ų94.942%0.42351%0.51SS..EExtended strand (participates in β ladder)trans-110139179.953.80000110.8Y132 K133 Y144Y132-T142 CarbonylContact C-O 3.54Å; Y132-T142 VanDerWaalsContact CA-O 3.27Å; Y132-T142 WeakPolarHBondContact CA-O 3.23Å; K133-T142 PolarHBondContact N-O 3.05Å; K133-T142 PolarHBondContact O-N 3.06Å; K133-T142 PolarHBondContact O-OG1 2.93Å; K133-T142 VanDerWaalsContact O-OG1 3.14Å; T142-Y144 PolarHBondContact O-N 3.06Å
143N88Confident74.8Confident103 Ų10395.9 Ų95.955%0.55152%0.519SS*.EExtended strand (participates in β ladder)trans-62116.8175-75.8-38.9000109.9T130 Y132 T145T130-N143 WeakPolarHBondContact CG2-OD1 3.22Å; Y132-N143 WeakPolarHBondContact CE1-OD1 3.34Å; N143-T145 PolarHBondContact O-N 3.3Å
144Y83.6Confident72.9Confident74 Ų7494.2 Ų94.229%0.2952%0.522SS..EExtended strand (participates in β ladder)trans-83.6100.1173.8178.1-102.2000109.5L122 Y131 T142 A146 D150L122-Y144 HydrophobicContact CD1-CD1 3.64Å; L122-Y144 HydrophobicContact CD1-CE1 3.77Å; L122-Y144 HydrophobicContact CD1-CG 4.11Å; L122-Y144 HydrophobicContact CD2-CD1 4.26Å; L122-Y144 HydrophobicContact CD2-CD2 4.2Å; L122-Y144 HydrophobicContact CD2-CG 3.87Å; Y131-Y144 PolarHBondContact O-N 3.27Å; T142-Y144 PolarHBondContact O-N 3.06Å; Y144-A146 HydrophobicContact CE1-CB 4.17Å; Y144-A146 PolarHBondContact O-N 3.15Å; Y144-D150 PolarHBondContact OH-OD2 3.32Å
145T75.9Confident71.2Confident124 Ų12495.2 Ų95.276%0.76153%0.528SS*.  trans-84.9104.4169.349.40000109.4N143N143-T145 PolarHBondContact O-N 3.3Å
146A63Low69.5Low37 Ų3793.5 Ų93.531%0.30652%0.518SS..  trans-56135.9171.800000111.4Y144 D150Y144-A146 HydrophobicContact CE1-CB 4.17Å; Y144-A146 PolarHBondContact O-N 3.15Å; A146-D150 HydrophobicContact CB-CB 3.96Å
147S59.4Low67.8Low77 Ų7796.3 Ų96.354%0.53852%0.518SS..  trans-70.7160.2168-46.30000109D149 D150S147-D149 PolarHBondContact O-N 3.07Å; S147-D150 PolarHBondContact N-OD2 2.9Å; S147-D150 PolarHBondContact O-N 3.43Å
148E52.3Low66.1Low209 Ų20995.9 Ų95.998%0.97752%0.516SS*.THydrogen-bonded Turntrans-62.2-15-178.1-63-168.2144.800113.8
149D49.6Very low64.2Low153 Ų15396.8 Ų96.882%0.81851%0.513SS*.THydrogen-bonded Turntrans-85.6-11.5176.7-59.9-55.2000114.7S147 A151S147-D149 PolarHBondContact O-N 3.07Å; D149-A151 PolarHBondContact O-N 2.97Å; D149-A151 VanDerWaalsContact O-N 3.11Å
150D53.5Low62.3Low52 Ų5296.3 Ų96.328%0.27851%0.506SS..  trans-81.195.9-172.8-71-47.7000112.3Y144 A146 S147 M152 N153Y144-D150 PolarHBondContact OH-OD2 3.32Å; A146-D150 HydrophobicContact CB-CB 3.96Å; S147-D150 PolarHBondContact N-OD2 2.9Å; S147-D150 PolarHBondContact O-N 3.43Å; D150-M152 PolarHBondContact O-N 3.34Å; D150-N153 PolarHBondContact O-N 2.8Å
151A54.7Low60.3Low79 Ų7995.1 Ų95.165%0.65350%0.5SS*.THydrogen-bonded Turntrans-53-19.3-179.600000115.4D149 N153 S154D149-A151 PolarHBondContact O-N 2.97Å; D149-A151 VanDerWaalsContact O-N 3.11Å; A151-N153 VanDerWaalsContact C-N 3.26Å; A151-N153 PolarHBondContact O-N 2.85Å; A151-S154 PolarHBondContact O-N 3.43Å
152M52.7Low58.6Low48 Ų4893.6 Ų93.624%0.23651%0.505CS..Hα-helixtrans-54.2-38.4178.7-63.2-59.1173.300113.1N120 D150 S154 K155N120-M152 WeakPolarHBondContact ND2-CE 3.49Å; N120-M152 PolarHBondContact ND2-SD 3.34Å; N120-M152 WeakPolarHBondContact OD1-CE 3.46Å; D150-M152 PolarHBondContact O-N 3.34Å; M152-S154 PolarHBondContact O-N 2.8Å; M152-S154 VanDerWaalsContact O-N 3.09Å; M152-K155 PolarHBondContact O-N 2.76Å; M152-K155 VanDerWaalsContact O-N 3.17Å
153N51.7Low56.5Low69 Ų6994.4 Ų94.437%0.36951%0.51SS..Hα-helixtrans-69.1-11.3-175.5-149.7-11.6000113.3D150 A151D150-N153 PolarHBondContact O-N 2.8Å; A151-N153 VanDerWaalsContact C-N 3.26Å; A151-N153 PolarHBondContact O-N 2.85Å
154S51.4Low54.8Low82 Ų8292.4 Ų92.457%0.57350%0.495SS*.Hα-helixtrans-87.8-34.6174.1-64.20000113.1A151 M152 F156 K157A151-S154 PolarHBondContact O-N 3.43Å; M152-S154 PolarHBondContact O-N 2.8Å; M152-S154 VanDerWaalsContact O-N 3.09Å; S154-F156 PolarHBondContact O-N 2.96Å; S154-K157 PolarHBondContact O-N 2.69Å
155K54.2Low53.5Low127 Ų12791 Ų9155%0.55250%0.498SS*.Hα-helixtrans-56.1-36.5179.5-101.4179.8177.3175.20112.2E119 M152 F159E119-K155 IonicContact OE2-NZ 3.17Å; M152-K155 PolarHBondContact O-N 2.76Å; M152-K155 VanDerWaalsContact O-N 3.17Å; K155-F159 WeakPolarHBondContact O-CD2 3.21Å
156F51.6Low52.7Low17 Ų1790 Ų908%0.07549%0.485CS..Hα-helixtrans-86.2-22.7-177.9-110.4-100.1000115.4T104 L106 Y115 Y124 Y131 S154 E158 F159 A160T104-F156 HydrophobicContact CG2-CE1 4.27Å; T104-F156 HydrophobicContact CG2-CE2 4.25Å; T104-F156 HydrophobicContact CG2-CZ 3.68Å; L106-F156 HydrophobicContact CD1-CD2 4.31Å; L106-F156 HydrophobicContact CD1-CE2 3.32Å; L106-F156 HydrophobicContact CD1-CZ 3.69Å; L106-F156 HydrophobicContact CG-CE2 3.82Å; L106-F156 HydrophobicContact CG-CZ 4.3Å; Y115-F156 HydrophobicContact CG-CZ 4.44Å; Y124-F156 AromaticContact CD1-CD1 3.99Å; Y124-F156 HydrophobicContact CD1-CD1 3.99Å; Y124-F156 AromaticContact CD1-CE1 3.56Å; Y124-F156 HydrophobicContact CD1-CE1 3.56Å; Y124-F156 HydrophobicContact CD1-CZ 4.06Å; Y124-F156 AromaticContact CE1-CD1 3.41Å; Y124-F156 HydrophobicContact CE1-CD1 3.41Å; Y124-F156 VanDerWaalsContact CE1-CD1 3.41Å; Y124-F156 AromaticContact CE1-CE1 3.25Å; Y124-F156 HydrophobicContact CE1-CE1 3.25Å; Y124-F156 HydrophobicContact CE1-CG 4.43Å; Y124-F156 HydrophobicContact CE1-CZ 4.19Å; Y124-F156 HydrophobicContact CE2-CD1 4.04Å; Y124-F156 HydrophobicContact CE2-CG 4.42Å; Y124-F156 HydrophobicContact CG-CE1 4.36Å; Y124-F156 AromaticContact CZ-CD1 3.43Å; Y124-F156 VanDerWaalsContact CZ-CD1 3.43Å; Y124-F156 AromaticContact CZ-CE1 3.82Å; Y131-F156 WeakPolarHBondContact OH-CD2 3.28Å; S154-F156 PolarHBondContact O-N 2.96Å; F156-E158 VanDerWaalsContact C-N 3.32Å; F156-E158 PolarHBondContact O-N 3.18Å; F156-F159 PolarHBondContact O-N 2.79Å; F156-A160 PolarHBondContact O-N 3.42Å
157K51Low52.3Low160 Ų16092.5 Ų92.570%0.69649%0.493SS*.Hα-helixtrans-68.8-27.9-179.9-78.4174.9-179166.50113.3S154S154-K157 PolarHBondContact O-N 2.69Å
158E49.9Very low52.4Low169 Ų16992.1 Ų92.179%0.7948%0.484SS*.Hα-helixtrans-85-28.2173.7-70-167.7128.500113.6F156F156-E158 VanDerWaalsContact C-N 3.32Å; F156-E158 PolarHBondContact O-N 3.18Å
159F49.7Very low53.3Low98 Ų9888.7 Ų88.743%0.4347%0.466SS..Hα-helixtrans-108.711.7-173.9-68.4-81.7000114.8R103 K155 F156 H161R103-F159 HydrophobicContact CG-CD1 3.81Å; R103-F159 HydrophobicContact CG-CE1 4.42Å; R103-F159 PolarHBondContact NH1-O 3.49Å; R103-F159 WeakPolarHBondContact O-CD1 3.4Å; R103-F159 WeakPolarHBondContact O-CG 3.47Å; K155-F159 WeakPolarHBondContact O-CD2 3.21Å; F156-F159 PolarHBondContact O-N 2.79Å; F159-H161 PolarHBondContact O-N 2.91Å; F159-H161 VanDerWaalsContact O-N 3.15Å
160A48.9Very low54.2Low29 Ų2986.8 Ų86.824%0.2445%0.451CS..SBendtrans-52.5123.1166.100000109.7F156 A165F156-A160 PolarHBondContact O-N 3.42Å; A160-A165 HydrophobicContact CB-CB 4.42Å
161H46.6Very low54.9Low96 Ų9689.3 Ų89.344%0.44446%0.462SS..  trans-43.5133.1-174.1-177.5-104.4000111.1F159 V163 Y164 A165F159-H161 PolarHBondContact O-N 2.91Å; F159-H161 VanDerWaalsContact O-N 3.15Å; H161-V163 WeakPolarHBondContact ND1-CB 3.34Å; H161-V163 PolarHBondContact O-N 3.08Å; H161-Y164 CarbonylContact O-C 3.6Å; H161-Y164 WeakPolarHBondContact O-CA 3.3Å; H161-Y164 PolarHBondContact O-N 3.28Å; H161-A165 PolarHBondContact O-N 3.17Å
162P52.5Low55.8Low93 Ų9391.4 Ų91.460%0.60446%0.458SS*.Hα-helixtrans-57.3-30.3-168.519-31.9000113.7H166P162-H166 WeakPolarHBondContact O-CB 3.44Å; P162-H166 PolarHBondContact O-N 3.36Å
163V46.5Very low56.8Low86 Ų8694.9 Ų94.952%0.52147%0.474SS..Hα-helixtrans-68.3-40.2172.4-1740000111.9H161 L167H161-V163 WeakPolarHBondContact ND1-CB 3.34Å; H161-V163 PolarHBondContact O-N 3.08Å; V163-L167 HydrophobicContact CG1-CD1 4.32Å; V163-L167 WeakPolarHBondContact O-CB 2.73Å; V163-L167 PolarHBondContact O-N 3.4Å
164Y51.9Low57.6Low61 Ų61100 Ų10024%0.23949%0.488CS..Hα-helixtrans-75.7-39.3178.5-164.3-93.1000112.1P126 K127 H161 H166 L167 L168P126-Y164 WeakPolarHBondContact O-CE1 3.31Å; P126-Y164 WeakPolarHBondContact O-CE2 3.16Å; P126-Y164 PolarHBondContact O-OH 3.32Å; K127-Y164 PolarHBondContact O-OH 2.69Å; H161-Y164 CarbonylContact O-C 3.6Å; H161-Y164 WeakPolarHBondContact O-CA 3.3Å; H161-Y164 PolarHBondContact O-N 3.28Å; Y164-H166 VanDerWaalsContact C-N 3.29Å; Y164-H166 PolarHBondContact O-N 3.47Å; Y164-L167 WeakPolarHBondContact O-CB 3.39Å; Y164-L167 PolarHBondContact O-N 3.03Å; Y164-L168 HydrophobicContact CD1-CD1 4.25Å; Y164-L168 HydrophobicContact CE1-CD1 3.47Å; Y164-L168 VanDerWaalsContact CE1-CD1 3.47Å; Y164-L168 HydrophobicContact CE1-CD2 4.37Å; Y164-L168 HydrophobicContact CE1-CG 4.46Å; Y164-L168 PolarHBondContact O-N 2.97Å
165A55.8Low58.5Low44 Ų44101.2 Ų101.236%0.36449%0.485SS..Hα-helixtrans-60.2-39.6170.800000111.7A160 H161 K169A160-A165 HydrophobicContact CB-CB 4.42Å; H161-A165 PolarHBondContact O-N 3.17Å; A165-K169 WeakPolarHBondContact O-CB 3.48Å; A165-K169 PolarHBondContact O-N 3.15Å
166H59.1Low59.2Low105 Ų105102.2 Ų102.249%0.48649%0.489SS..Hα-helixtrans-67.8-39.4172.7175.6-100000112.7P162 Y164 K169 K170P162-H166 WeakPolarHBondContact O-CB 3.44Å; P162-H166 PolarHBondContact O-N 3.36Å; Y164-H166 VanDerWaalsContact C-N 3.29Å; Y164-H166 PolarHBondContact O-N 3.47Å; H166-K169 PolarHBondContact O-N 2.85Å; H166-K170 VanDerWaalsContact CE1-CE 3.43Å; H166-K170 WeakPolarHBondContact CE1-CE 3.33Å; H166-K170 WeakPolarHBondContact O-CB 3.29Å; H166-K170 PolarHBondContact O-N 3.11Å
167L54.6Low59.7Low88 Ų88103.5 Ų103.546%0.46150%0.502SS..Hα-helixtrans-60.9-47.9172.4-88.8157.8000112V163 Y164 K169 K170 M171V163-L167 HydrophobicContact CG1-CD1 4.32Å; V163-L167 WeakPolarHBondContact O-CB 2.73Å; V163-L167 PolarHBondContact O-N 3.4Å; Y164-L167 WeakPolarHBondContact O-CB 3.39Å; Y164-L167 PolarHBondContact O-N 3.03Å; L167-K169 VanDerWaalsContact C-N 3.31Å; L167-K169 PolarHBondContact O-N 3.37Å; L167-K170 CarbonylContact O-C 3.39Å; L167-K170 PolarHBondContact O-N 3.09Å; L167-M171 PolarHBondContact O-N 3.04Å
168L63.1Low60.1Low70 Ų70100.2 Ų100.237%0.36649%0.49SS..Hα-helixtrans-60.4-41.4175.8-121.964.8000111.6Y164 M171 Q172Y164-L168 HydrophobicContact CD1-CD1 4.25Å; Y164-L168 HydrophobicContact CE1-CD1 3.47Å; Y164-L168 VanDerWaalsContact CE1-CD1 3.47Å; Y164-L168 HydrophobicContact CE1-CD2 4.37Å; Y164-L168 HydrophobicContact CE1-CG 4.46Å; Y164-L168 PolarHBondContact O-N 2.97Å; L168-M171 PolarHBondContact O-N 2.9Å; L168-Q172 WeakPolarHBondContact O-CB 3.37Å; L168-Q172 VanDerWaalsContact O-CG 3.28Å; L168-Q172 WeakPolarHBondContact O-CG 3.49Å; L168-Q172 PolarHBondContact O-N 2.89Å
169K69.9Low60.5Low136 Ų136100.3 Ų100.359%0.59149%0.488SS*.Hα-helixtrans-64.9-39.9176.3-144.9169.3-168.4173.10111.7A165 H166 L167 Q173A165-K169 WeakPolarHBondContact O-CB 3.48Å; A165-K169 PolarHBondContact O-N 3.15Å; H166-K169 PolarHBondContact O-N 2.85Å; L167-K169 VanDerWaalsContact C-N 3.31Å; L167-K169 PolarHBondContact O-N 3.37Å; K169-Q173 WeakPolarHBondContact O-CB 3.43Å; K169-Q173 WeakPolarHBondContact O-CG 3.47Å; K169-Q173 PolarHBondContact O-N 3.41Å
170K69.6Low60.8Low114 Ų114103.1 Ų103.150%0.49650%0.502SS..Hα-helixtrans-65.8-40.8172.2-86.7-169.2170.4-174.30112.7H166 L167 Q173 R174H166-K170 VanDerWaalsContact CE1-CE 3.43Å; H166-K170 WeakPolarHBondContact CE1-CE 3.33Å; H166-K170 WeakPolarHBondContact O-CB 3.29Å; H166-K170 PolarHBondContact O-N 3.11Å; L167-K170 CarbonylContact O-C 3.39Å; L167-K170 PolarHBondContact O-N 3.09Å; K170-Q173 PolarHBondContact O-N 3.21Å; K170-R174 WeakPolarHBondContact O-CG 3.44Å; K170-R174 PolarHBondContact O-N 3.25Å
171M67.7Low61Low104 Ų104107.8 Ų107.851%0.51252%0.523SS..Hα-helixtrans-65.7-43.9175.8-77.3-177.166.900112L167 L168 Q173 R174 H175L167-M171 PolarHBondContact O-N 3.04Å; L168-M171 PolarHBondContact O-N 2.9Å; M171-Q173 VanDerWaalsContact C-N 3.31Å; M171-Q173 PolarHBondContact O-N 3.17Å; M171-R174 PolarHBondContact O-N 3.17Å; M171-H175 PolarHBondContact O-N 3.31Å
172Q73.9Confident61.3Low124 Ų124110.4 Ų110.458%0.57954%0.54SS*.Hα-helixtrans-65.1-34.8175.5-71.7174.32.800112.3L168 K176L168-Q172 WeakPolarHBondContact O-CB 3.37Å; L168-Q172 VanDerWaalsContact O-CG 3.28Å; L168-Q172 WeakPolarHBondContact O-CG 3.49Å; L168-Q172 PolarHBondContact O-N 2.89Å; Q172-K176 WeakPolarHBondContact O-CB 3.48Å; Q172-K176 WeakPolarHBondContact O-CG 3.38Å; Q172-K176 PolarHBondContact O-N 3.26Å; Q172-K176 VanDerWaalsContact O-N 3.09Å
173Q73.7Confident61Low120 Ų120114.7 Ų114.756%0.56155%0.552SS**Hα-helixtrans-68-40.9171.7-76.3170-6.800111.9K169 K170 M171 K176 A177K169-Q173 WeakPolarHBondContact O-CB 3.43Å; K169-Q173 WeakPolarHBondContact O-CG 3.47Å; K169-Q173 PolarHBondContact O-N 3.41Å; K170-Q173 PolarHBondContact O-N 3.21Å; M171-Q173 VanDerWaalsContact C-N 3.31Å; M171-Q173 PolarHBondContact O-N 3.17Å; Q173-K176 PolarHBondContact O-N 3.34Å; Q173-A177 WeakPolarHBondContact O-CB 3.27Å; Q173-A177 PolarHBondContact O-N 2.71Å
174R69.3Low60.5Low177 Ų177113.4 Ų113.467%0.66856%0.555SS**Hα-helixtrans-61.1-52.4173.3-82.1-175.7164.1-166.3-7.8112.1K170 M171 K176 A177 E178K170-R174 WeakPolarHBondContact O-CG 3.44Å; K170-R174 PolarHBondContact O-N 3.25Å; M171-R174 PolarHBondContact O-N 3.17Å; R174-K176 VanDerWaalsContact C-N 3.25Å; R174-K176 PolarHBondContact O-N 3.49Å; R174-A177 CarbonylContact O-C 3.6Å; R174-A177 PolarHBondContact O-N 2.85Å; R174-E178 WeakPolarHBondContact O-CB 3.3Å; R174-E178 WeakPolarHBondContact O-CG 3.49Å; R174-E178 PolarHBondContact O-N 3.21Å
175H68.7Low59.7Low108 Ų108121 Ų12150%0.559%0.585SS.*Hα-helixtrans-64.2-26178.2-79.9-36.3000114.2M171 E178 K179M171-H175 PolarHBondContact O-N 3.31Å; H175-E178 IonicContact CE1-OE2 2.7Å; H175-E178 IonicContact CG-OE2 3.54Å; H175-E178 IonicContact ND1-OE2 2.74Å; H175-E178 PolarHBondContact ND1-OE2 3.27Å; H175-K179 WeakPolarHBondContact O-CB 3.24Å; H175-K179 WeakPolarHBondContact O-CG 3.48Å; H175-K179 PolarHBondContact O-N 3.49Å; H175-K179 VanDerWaalsContact O-N 3.13Å
176K68.8Low59Low147 Ų147127.2 Ų127.264%0.63961%0.611SS**Hα-helixtrans-72.9-44.4168.6-80.9-171.5172.8-171.20112.1Q172 Q173 R174 E178 K179 E180Q172-K176 WeakPolarHBondContact O-CB 3.48Å; Q172-K176 WeakPolarHBondContact O-CG 3.38Å; Q172-K176 PolarHBondContact O-N 3.26Å; Q172-K176 VanDerWaalsContact O-N 3.09Å; Q173-K176 PolarHBondContact O-N 3.34Å; R174-K176 VanDerWaalsContact C-N 3.25Å; R174-K176 PolarHBondContact O-N 3.49Å; K176-E178 VanDerWaalsContact C-N 3.34Å; K176-E178 PolarHBondContact O-N 3.32Å; K176-K179 PolarHBondContact O-N 3.48Å; K176-E180 WeakPolarHBondContact O-CB 3.49Å; K176-E180 WeakPolarHBondContact O-CG 3.36Å; K176-E180 PolarHBondContact O-N 2.71Å
177A62.4Low58Low44 Ų44127.3 Ų127.336%0.36462%0.624SS.*Hα-helixtrans-64.7-36.2176.300000112.6Q173 R174 E180 N181Q173-A177 WeakPolarHBondContact O-CB 3.27Å; Q173-A177 PolarHBondContact O-N 2.71Å; R174-A177 CarbonylContact O-C 3.6Å; R174-A177 PolarHBondContact O-N 2.85Å; A177-E180 PolarHBondContact O-N 3.28Å; A177-N181 VanDerWaalsContact O-CB 3.28Å; A177-N181 WeakPolarHBondContact O-CB 3.49Å; A177-N181 VanDerWaalsContact O-CG 3.24Å; A177-N181 PolarHBondContact O-N 3.01Å; A177-N181 PolarHBondContact O-ND2 2.99Å
178E59.1Low57.2Low91 Ų91132.4 Ų132.443%0.42564%0.643SS.*Hα-helixtrans-65.1-49.1173.1-72.6157.5-17000110.5R174 H175 K176 E180 N181 D182R174-E178 WeakPolarHBondContact O-CB 3.3Å; R174-E178 WeakPolarHBondContact O-CG 3.49Å; R174-E178 PolarHBondContact O-N 3.21Å; H175-E178 IonicContact CE1-OE2 2.7Å; H175-E178 IonicContact CG-OE2 3.54Å; H175-E178 IonicContact ND1-OE2 2.74Å; H175-E178 PolarHBondContact ND1-OE2 3.27Å; K176-E178 VanDerWaalsContact C-N 3.34Å; K176-E178 PolarHBondContact O-N 3.32Å; E178-E180 VanDerWaalsContact C-N 3.28Å; E178-E180 PolarHBondContact O-N 2.93Å; E178-N181 PolarHBondContact O-N 3.16Å; E178-N181 VanDerWaalsContact O-N 3.15Å; E178-D182 PolarHBondContact O-N 2.98Å
179K59.2Low56.1Low172 Ų172135.1 Ų135.175%0.74866%0.662SS**Hα-helixtrans-66.6-23176.4-76.2-174.8174.6-174.30114.8H175 K176H175-K179 WeakPolarHBondContact O-CB 3.24Å; H175-K179 WeakPolarHBondContact O-CG 3.48Å; H175-K179 PolarHBondContact O-N 3.49Å; H175-K179 VanDerWaalsContact O-N 3.13Å; K176-K179 PolarHBondContact O-N 3.48Å
180E56.2Low54.7Low157 Ų157135.6 Ų135.673%0.73468%0.676SS**Hα-helixtrans-85.6-24173.1-74.3177.7177.100112.6K176 A177 E178K176-E180 WeakPolarHBondContact O-CB 3.49Å; K176-E180 WeakPolarHBondContact O-CG 3.36Å; K176-E180 PolarHBondContact O-N 2.71Å; A177-E180 PolarHBondContact O-N 3.28Å; E178-E180 VanDerWaalsContact C-N 3.28Å; E178-E180 PolarHBondContact O-N 2.93Å
181N52.9Low53.4Low127 Ų127135.8 Ų135.868%0.67969%0.692SS**Hα-helixtrans-90.7-28.2177.9-74.5-35.1000114.2A177 E178 H183 G184A177-N181 VanDerWaalsContact O-CB 3.28Å; A177-N181 WeakPolarHBondContact O-CB 3.49Å; A177-N181 VanDerWaalsContact O-CG 3.24Å; A177-N181 PolarHBondContact O-N 3.01Å; A177-N181 PolarHBondContact O-ND2 2.99Å; E178-N181 PolarHBondContact O-N 3.16Å; E178-N181 VanDerWaalsContact O-N 3.15Å; N181-H183 PolarHBondContact O-N 2.94Å; N181-G184 PolarHBondContact O-N 3.46Å
182D52Low52Low151 Ų151141 Ų14181%0.80771%0.705SS**THydrogen-bonded Turntrans-66.9-7.9-179.7-101.7-11.1000114.3E178E178-D182 PolarHBondContact O-N 2.98Å
183H46.4Very low50.6Low183 Ų183143.7 Ų143.785%0.84772%0.718SS**THydrogen-bonded Turntrans-93.610.7-177.5-129.8-53000115N181N181-H183 PolarHBondContact O-N 2.94Å
184G35.7Very low49.1Very low58 Ų58143.5 Ų143.560%0.59873%0.73SS**SBendtrans-151.325.2-160.500000120.9N181N181-G184 PolarHBondContact O-N 3.46Å
185Y36.5Very low47.9Very low221 Ų221146.3 Ų146.387%0.86774%0.74SS**  trans-153.166.9163-139.1-100.1000115.8
186L40.5Very low46.7Very low174 Ų174145.7 Ų145.791%0.91175%0.749SS**  trans-105.2128.4163.8-128.195.8000111.3
187S39Very low45.6Very low107 Ų107145 Ų14575%0.74876%0.757SS**  trans57.7106.3164.3-162.70000118.8
188K37.6Very low44.9Very low196 Ų196147.4 Ų147.485%0.85277%0.771SS**  trans-149.673.4153.2-117.6-176-168.7174.80112.6
189T40Very low44.4Very low126 Ų126147.5 Ų147.577%0.77378%0.782SS**SBendtrans-139.1127.7156.141.40000110.7
190V40.6Very low43.8Very low146 Ų146145.9 Ų145.989%0.88578%0.781SS**  trans57.294.2163.2-161.40000118.4
191S40.8Very low43.4Very low118 Ų118145.1 Ų145.183%0.82578%0.781SS**  -158.4150.2116.5-167.80000110.7
192R39.8Very low43Very low213 Ų213142 Ų14280%0.80478%0.779SS**  trans-113153.4-178.7-72.8175.3167.2165.2-4.7110
193H44.6Very low42.8Very low181 Ų181141.9 Ų141.984%0.83877%0.773SS**  trans75.6139175.5-41.8-28.7000112.7
194S42Very low42.6Very low117 Ų117142.6 Ų142.682%0.81877%0.768SS**  cis-1501712140.10000114
195R42.2Very low42.9Very low235 Ų235150.7 Ų150.789%0.88778%0.781SS**  trans-47.4160.3167.3-61.4162.1179.2164-2.8111.9
196S43.9Very low43Very low96 Ų96150.1 Ų150.167%0.67178%0.777SS**  cis-178.3166.613.426.30000110.2
197T46.3Very low43Very low132 Ų132151.4 Ų151.481%0.8177%0.77SS**  trans59149.4154.748.20000119
198S47.6Very low43.1Very low95 Ų95157.6 Ų157.666%0.66478%0.777SS**  cis-165.8175.4-17.453.50000107.7
199S48.4Very low43.3Very low93 Ų93153 Ų15365%0.6577%0.769SS**  trans39.2134143.263.40000120.2
200D46.8Very low43.5Very low138 Ų138158.5 Ų158.574%0.73878%0.776SS**  cis177.1172.625.7-134.1-37.1000111.9
201I48.4Very low43.8Very low141 Ų141156.6 Ų156.672%0.72377%0.769SS**  trans61.6144.6154.7-60.1155.6000116.2
202G44.7Very low44Very low62 Ų62159.6 Ų159.664%0.63977%0.77SS**  cis154.7155.910.700000105.4
203H47.7Very low44.4Very low147 Ų147155 Ų15568%0.68177%0.77SS**  cis-169.5157.325.6-91.6-54000110.8
204R42.5Very low44.2Very low198 Ų198149.9 Ų149.975%0.74777%0.766SS**  trans43.7139135.2-63.6170.6171.2176.3-2.6119.6
205R41.6Very low44.6Very low229 Ų229149.6 Ų149.686%0.86476%0.764SS**  cis-164.4169.146.1-130150-166.2-172.15.6111.8
206R38.4Very low44.7Very low208 Ų208146.7 Ų146.779%0.78576%0.76SS**  trans-139.6142.7-168.1-130.5-173.2178.5173.71.4112.4
207R39.2Very low44.4Very low201 Ų201146.9 Ų146.976%0.75876%0.76SS**  trans81.5151.5149.4-63177.1165.6178.5-5.9122.3
208R42Very low44Very low238 Ų238145.7 Ų145.790%0.89876%0.756SS**  trans85.6136.7165.2-56.8179.3173.4161.7-3.1113.7
209S42.6Very low43.6Very low99 Ų99150.9 Ų150.969%0.69276%0.761SS**  cis-151.9157.917.5-54.30000114
210R43.9Very low43.1Very low242 Ų242150.9 Ų150.991%0.91376%0.761SS**  trans35142136.3-60.5170.6172.8164.2-5.5119.7
211S46.1Very low42.7Very low106 Ų106152.8 Ų152.874%0.74176%0.759SS**  cis-165.416243.547.10000115.5
212H45.6Very low42.3Very low181 Ų181154.7 Ų154.784%0.83876%0.758SS**  trans12.7151.4147.2-65.1-43.4000122.4
213S47.8Very low42.1Very low117 Ų117158.8 Ų158.882%0.81876%0.759SS**  cis-172160.85.737.50000112.2
214G40.7Very low41.7Very low72 Ų72162.6 Ų162.674%0.74277%0.767SS**  trans124102.7167.900000112.7
215S49.4Very low41.5Very low112 Ų112156.4 Ų156.478%0.78376%0.764SS**  76.8121.570.9-172.30000112.4
216H44.5Very low41.4Very low174 Ų174156.1 Ų156.181%0.80676%0.763SS**  cis-160.2148.61.1-134.1-112.2000111.4
217C38.6Very low41.4Very low99 Ų99153.3 Ų153.367%0.66976%0.759SS**  trans47.5142.8152.9-143.60000121.5
218C38.4Very low41.2Very low108 Ų108149.1 Ų149.173%0.7376%0.761SS**  cis-147.8152.83.8-44.50000108.1
219R38.8Very low41.3Very low204 Ų204143 Ų14377%0.7775%0.752SS**  cis112.7122.612-167.2175.5-167.7150.19.9112.6Y221R219-Y221 HydrophobicContact CG-CE2 4.22Å; R219-Y221 PolarHBondContact NE-OH 3.46Å; R219-Y221 VanDerWaalsContact NE-OH 3.1Å; R219-Y221 PolarHBondContact NH2-OH 2.86Å
220S36.9Very low41.1Very low92 Ų92142.3 Ų142.364%0.64375%0.747SS**  trans-107.6162-174.656.30000113.5
221Y38.5Very low40.9Very low178 Ų178139.6 Ų139.670%0.69874%0.742SS**  trans-159.6164.2162.1-73.9-77.4000109.4R219R219-Y221 HydrophobicContact CG-CE2 4.22Å; R219-Y221 PolarHBondContact NE-OH 3.46Å; R219-Y221 VanDerWaalsContact NE-OH 3.1Å; R219-Y221 PolarHBondContact NH2-OH 2.86Å
222Y40.3Very low40.5Very low181 Ų181142.1 Ų142.171%0.7174%0.742SS**  cis171.5128-47.2-118.2-54.7000106.9
223K40.6Very low40.1Very low149 Ų149142.9 Ų142.965%0.64874%0.738SS**  trans66.5130143-88.9170.2172.6178.20124.3
224R39.6Very low39.7Very low227 Ų227144.2 Ų144.286%0.85773%0.731SS**  103.6141.8121.9-91.4-171.4-74.9-155.62.1122.4
225G37.4Very low39.6Very low67 Ų67145.9 Ų145.969%0.69173%0.727SS**  trans119106.8170.300000111.4
226R41Very low39.1Very low223 Ų223150.4 Ų150.484%0.84273%0.727SS**  54.7130.566.7-67.8-176.2179.9-117.99.8112.1
227E38.7Very low38.7Very low149 Ų149152.1 Ų152.170%0.69673%0.726SS**  cis-158.2172.84.4-111.8149.4-154.500110.5
228S34Very low38.6Very low114 Ų114157.4 Ų157.480%0.79773%0.732SS**  trans-77.7-168.3-179.3-41.40000113
229P43.6Very low38.7Very low109 Ų109160.4 Ų160.471%0.70874%0.735SS**  cis-142.5167.8-5.341.9-22.6000118.5
230S39.2Very low38.8Very low85 Ų85159.4 Ų159.459%0.59474%0.736SS**  trans54.6149.113869.40000125.8
231F38.7Very low38.9Very low184 Ų184160 Ų16081%0.80774%0.74SS**  trans66.6150163.3-60.5-70.1000118
232H38.6Very low39Very low160 Ų160161.2 Ų161.274%0.74175%0.745SS**  cis-179.3152.7-29.3-142.163.6000105.9
233R37.7Very low38.8Very low196 Ų196164.5 Ų164.574%0.7476%0.756SS**  trans67.8127.7156.6-89.2-178.3155.3161.52.6123
234H39.4Very low38.7Very low146 Ų146162.3 Ų162.368%0.67676%0.759SS**  trans66.3152.9137.5-62.4-35000118.9
235T37.7Very low38.6Very low107 Ų107155.1 Ų155.166%0.65674%0.744SS**  cis-164.6168.1-17.231.80000109.1
236R39.7Very low38.7Very low207 Ų207161.5 Ų161.578%0.78175%0.749SS**  trans72.5111.8146.3-79.8165.2178.6-166.21.9120.8
237R35.9Very low38.4Very low210 Ų210161.5 Ų161.579%0.79275%0.749SS**  82.5146.1117.1-81.5-177.3167.2172.4-3.7122.2
238R36.6Very low38.2Very low209 Ų209160 Ų16079%0.78975%0.754SS**  trans76.8106.4157.5-77.9179.6163.3168.8-4.3116.2
239Q41Very low38.3Very low171 Ų171158.5 Ų158.580%0.79976%0.758SS**  73.2113.179.7-79.8-176.1-22.200113.1
240K39.1Very low37.8Very low184 Ų184158.8 Ų158.880%0.876%0.762SS**  trans-153.8129.4137.4-110.7166.9-173.2-179.60110.4
241S39Very low37.9Very low103 Ų103159.9 Ų159.972%0.7277%0.77SS**  trans-98.6147.2-178.351.40000110.9
242Y40.2Very low37.8Very low205 Ų205162.4 Ų162.480%0.80477%0.774SS**  trans-130.7119.7159.4-54.8-72.3000109.9
243R36.4Very low38Very low250 Ų250159.3 Ų159.394%0.94377%0.77SS**  trans-106.9132.6179.8-126.1-174.9177.2-1680.3106.9
244S39.2Very low38.1Very low102 Ų102156.5 Ų156.571%0.71377%0.77SS**  trans179.1128.5144.5-171.70000107.8
245S38.4Very low37.9Very low76 Ų76158 Ų15853%0.53178%0.777SS.*  cis99.5128.423.481.10000115.5
246Y38.3Very low38Very low202 Ų202156.8 Ų156.879%0.79277%0.773SS**  trans88.6121.4161.6-51.4-60.8000121.9
247R35.3Very low38Very low222 Ų222154.4 Ų154.484%0.83878%0.775SS**  76.2105.5128.7-72.4177.1-178.6-1310.8121.1
248S33.4Very low38Very low117 Ų117154.7 Ų154.782%0.81878%0.777SS**  37.4111123.361.30000119.8
249G36.5Very low37.9Very low84 Ų84153.1 Ų153.187%0.86678%0.776SS**  trans-139.1140.1157.100000109.7
250S33.8Very low37.6Very low114 Ų114155.1 Ų155.180%0.79778%0.776SS**  trans-126.3125.8-170.3143.80000112.2
251S40.7Very low37.4Very low108 Ų108153.5 Ų153.576%0.75578%0.777SS**  trans-157.5120.2162.352.40000106.5
252R37.3Very low37.4Very low237 Ų237157 Ų15789%0.89478%0.779SS**  48.3119.867.1-61.8-176176.2179.4-1.2110.2
253S41.7Very low37.2Very low95 Ų95154.1 Ų154.166%0.66477%0.772SS**  cis-146.518020.148.10000113.4
254D40.6Very low37.1Very low137 Ų137154.1 Ų154.173%0.73377%0.773SS**  trans89.8137156.9-46.4-38.5000118.2
255E36Very low37Very low179 Ų179160.1 Ų160.184%0.83678%0.779SS**  cis-148.3177.4-11.2-135.4-171.3118.800112
256S38.8Very low36.9Very low81 Ų81168.4 Ų168.457%0.56680%0.799SS**  trans-80.3161.2-149.174.90000119.9
257L40Very low36.7Very low156 Ų156166.6 Ų166.682%0.81780%0.798SS**  trans62.8131146.9-61.8159000119.2
258Y35.4Very low36.7Very low216 Ų216164.2 Ų164.285%0.84780%0.796SS**  -154.2135.256.1-157.7-101.6000112.7
259K35.4Very low36.9Very low176 Ų176164.2 Ų164.277%0.76580%0.796SS**  trans-113.7148.8174-92.2177.8177.8167.40110.4
260R33.3Very low36.7Very low213 Ų213171.7 Ų171.780%0.80480%0.798SS**  trans63.4112.6143.6-178.4-169.2-70.1169.5-5.7118.6
261N35.7Very low36.8Very low150 Ų150177.7 Ų177.780%0.80280%0.803SS**  trans167.2122.7141.1-87.3-28.8000107.9
262K38.1Very low36.5Very low177 Ų177184 Ų18477%0.7781%0.81SS**  -172.6160.767-82.9178.8164.9177.60107
263H37.6Very low36.5Very low144 Ų144183.3 Ų183.367%0.66781%0.808SS**  cis-152137.8-6.3-108-45.3000109.2
264R32.8Very low36.2Very low251 Ų251186.2 Ų186.295%0.94781%0.81SS**  trans-122.690.9166.3-164.2-176.5-169.3-167.65108.7
265R37.8Very low35.9Very low227 Ų227191 Ų19186%0.85782%0.818SS**  trans-153.6132.9169-84.3-178.7172.9173.5-3.9104.3
266R35.7Very low36.1Very low250 Ų250187.3 Ų187.394%0.94381%0.812SS**  cis-128.6153.540.9-69.3169.5163.7153.8-6.4113.3
267Q35.6Very low36.1Very low165 Ų165188.8 Ų188.877%0.77182%0.823SS**  trans-94.5173.8167.6-66.4175.1-35.800110.4
268H34.7Very low36.2Very low171 Ų171186.4 Ų186.479%0.79282%0.819SS**  trans61.7118.9166.9-59.4-80.7000115.7
269S36.8Very low36.5Very low117 Ų117182.7 Ų182.782%0.81882%0.819SS**  -150.3155.354.660.50000114.3
270R33.6Very low36.6Very low241 Ų241178.2 Ų178.291%0.90982%0.823SS**  trans-99.7125.5164-72.4173167.7171.2-5.9108.4
271R35.9Very low36.9Very low240 Ų240174.2 Ų174.291%0.90683%0.827SS**  trans-177.2105.4154.7-99.4155.6-172.9-159.11.5105.5
272R34.1Very low36.8Very low240 Ų240172.6 Ų172.691%0.90682%0.823SS**  53.8135.875.1-81.9-166.7171.7-175.2-1.8113.7
273R36.5Very low36.7Very low224 Ų224170 Ų17085%0.84583%0.826SS**  trans82.8145.1175-49.4-171.7170.1160.1-3115.1
274H35.3Very low36.8Very low155 Ų155166.8 Ų166.872%0.71882%0.819SS**  cis-173.4140.8-26.5-99.3-51.1000108.4
275R34.6Very low36.8Very low238 Ų238163.6 Ų163.690%0.89881%0.809SS**  trans60.9162.1163.8-61.6174.1168.3162.9-5.8114.3
276S41.1Very low36.8Very low102 Ų102162 Ų16271%0.71381%0.808SS**  cis-146.4125.69.4-25.40000107.3
277S37.5Very low36.7Very low112 Ų112154.8 Ų154.878%0.78380%0.796SS**  56.3110.899.272.80000117.8
278S41.9Very low36.8Very low106 Ų106157.6 Ų157.674%0.74180%0.799SS**  -170.1134.812050.20000112.3
279T42Very low36.7Very low137 Ų137156.6 Ų156.684%0.8480%0.8SS**  trans40.3119.9149.157.90000119
280G36.9Very low36.5Very low83 Ų83155.9 Ų155.986%0.85680%0.795SS**  cis118.7145.845.600000107.3
281S39.9Very low36.5Very low128 Ų128150 Ų15090%0.89579%0.786SS**  cis-142.6171.413.4-172.20000111.2
282V35.1Very low36.6Very low116 Ų116146.9 Ų146.970%0.70378%0.781SS**  trans-110.1138-174.6172.80000111.3
283C35.9Very low36.8Very low124 Ų124139.2 Ų139.284%0.83876%0.764SS**  trans178.7156.7144.4-107.70000109.2
284S38.5Very low36.8Very low75 Ų75137.9 Ų137.952%0.52477%0.765SS.*  cis173.6102.6-23166.50000105.5
285Y33Very low37Very low185 Ų185140.8 Ų140.873%0.72578%0.775SS**  trans-13.1145.1155.418.1-101000119.9
286K38.4Very low37.1Very low194 Ų194139.1 Ų139.184%0.84377%0.769SS**  trans117.9113.7158.2-69170.4-177.7177.60112.2
287S34.3Very low37.1Very low98 Ų98146.5 Ų146.569%0.68578%0.781SS**  cis100.6132.739.874.30000113.7
288R36.4Very low37.1Very low224 Ų224148.4 Ų148.485%0.84578%0.775SS**  trans94.1109.7159.7-64.3-178.6173172.9-2.4120.2
289N32.3Very low37Very low149 Ų149155.5 Ų155.580%0.79779%0.786SS**  58134.3119.5-64.611.5000123.7
290S33.4Very low36.8Very low103 Ų103157.3 Ų157.372%0.7278%0.782SS**  trans113.9113132.689.30000117.8
291T34.5Very low37.1Very low118 Ų118162.5 Ų162.572%0.72478%0.784SS**  trans37.3119.5133.657.70000120
292H37.8Very low36.9Very low174 Ų174166.3 Ų166.381%0.80678%0.778SS**  -171.6153.2102.1-120.2-79000116.7
293S37.6Very low37Very low79 Ų79166.4 Ų166.455%0.55277%0.774SS**  trans57107.1144.2-770000123.5
294K37.1Very low37.1Very low196 Ų196168.2 Ų168.285%0.85277%0.77SS**  46119.2109.8-61.7172-178.71750119.1
295K39.1Very low37Very low215 Ų215175.6 Ų175.694%0.93579%0.786SS**  -155.1137.7120.7-118.5165.5-174.5171.40114.2
296R36.3Very low37.3Very low204 Ų204175.4 Ų175.477%0.7779%0.792SS**  trans-79.1154.7175.9-74.7153.750.9172.8-9.1110.9
297R41.8Very low37.1Very low257 Ų257171.3 Ų171.397%0.9779%0.788SS**  trans-145.9137.8132-113.3170.3-179.8176.5-1.1111.3
298K36.4Very low37.6Very low152 Ų152171.6 Ų171.666%0.66179%0.79SS**  trans-98.9156.7179.3-67.9177.7172.5-179.10109.3
299R41.5Very low37.5Very low255 Ų255168.3 Ų168.396%0.96279%0.789SS**  trans-142.9147138.8-110.3173.5174.4168.9-3.2110
300K36.3Very low37.7Very low174 Ų174165.6 Ų165.676%0.75778%0.781SS**  trans-126.8146.8-177.8-77.1-177.1168.4-170.60108
301H42.9Very low37.8Very low193 Ų193166.3 Ų166.389%0.89478%0.781SS**  trans-165.1128.3143.5-89.8-82.4000105
302R36.7Very low37.8Very low207 Ų207166 Ų16678%0.78179%0.785SS**  cis111.6103.29.5-167.7-177.8-169.1-138.9-4.6112.6
303I37.3Very low37.5Very low119 Ų119163.8 Ų163.861%0.6179%0.787SS**  trans74.2147.2151.7-70.1177.1000114.3
304H37.6Very low37.3Very low162 Ų162165.9 Ų165.975%0.7580%0.801SS**  cis-139.5163.935.6-139.5-84.2000115.1
305R35.8Very low37.5Very low229 Ų229162.2 Ų162.286%0.86480%0.801SS**  trans-87.5154.1163.5-75174.1168.4158.5-7.3109.6
306E40Very low37.2Very low182 Ų182159.5 Ų159.585%0.8580%0.796SS**  trans-160166.8141.2-120.6148.2-135.300112.2
307S35.1Very low37.6Very low108 Ų108154.6 Ų154.676%0.75579%0.791SS**  trans-153.1133.6-158.551.50000112.1
308S42.9Very low37.2Very low104 Ų104148.7 Ų148.773%0.72778%0.778SS**  trans-170.4127162.517.90000107.7
309D35.8Very low37.2Very low154 Ų154150 Ų15082%0.82478%0.784SS**  65.4139.990.7-58.4-38.8000113.2
310S34.9Very low37.1Very low92 Ų92147.7 Ų147.764%0.64378%0.784SS**  cis174.4-176.6-14.859.60000105.2
311T36.3Very low37Very low118 Ų118148.2 Ų148.272%0.72479%0.786SS**  trans61.595.7161.9520000120.4
312S34.8Very low36.8Very low113 Ų113151.1 Ų151.179%0.7979%0.789SS**  31.4130.2116.262.70000121.6
313C31.2Very low36.6Very low126 Ų126150.5 Ų150.585%0.85179%0.792SS**  -161.2146.312454.90000112.5
314S33.3Very low36.7Very low123 Ų123149.9 Ų149.986%0.8680%0.798SS**  trans-99.8141.5177.1-53.30000110.9
315S40.8Very low36.9Very low119 Ų119150.1 Ų150.183%0.83280%0.804SS**  trans-160.4106.3159.231.30000113.8
316N33.8Very low36.8Very low159 Ų159146.6 Ų146.685%0.8580%0.802SS**  trans-78.2-177.6155.5-87.2-34.2000109.7
317P43.6Very low36.8Very low100 Ų100147.8 Ų147.865%0.64981%0.805SS**  cis-134.4-177.2-26.422.81.1000112.9
318L35.1Very low37.1Very low134 Ų134151.3 Ų151.370%0.70281%0.809SS**  146.5129.1120.4-77.4168.6000116.6
319K35.2Very low37.1Very low180 Ų180154.8 Ų154.878%0.78381%0.814SS**  trans55.2115144.3-66168.6177.9170.10118.9
320Q40.4Very low37.3Very low205 Ų205153 Ų15396%0.95881%0.808SS**  -151.8160.393.3-104.7177.234.200112.6
321K33.4Very low37.6Very low186 Ų186154 Ų15481%0.80981%0.811SS**  trans-127.3112.6-152.3169.4-167.4-179-176.80110
322R39.7Very low37.7Very low254 Ų254152.9 Ų152.996%0.95880%0.804SS**  trans-137.7118.5159.7-62.2-166.388.4146.33.2110
323K32.5Very low37.8Very low194 Ų194152 Ų15284%0.84380%0.797SS**  trans-84.5145.2170.4-66.1179.8168-167.60109.1
324S38.7Very low38.4Very low106 Ų106154.9 Ų154.974%0.74180%0.796SS**  trans-175.2124131.752.50000113.4
325L42.8Very low39.2Very low167 Ų167154 Ų15487%0.87479%0.79SS**  trans78.998.6148.8-66.4165.3000118.6
326D33.1Very low39.4Very low154 Ų154151.4 Ų151.482%0.82478%0.782SS**  trans-78.8135.4175.9-39.1-83.7000111.9
327K40.1Very low40.2Very low207 Ų207150.8 Ų150.890%0.978%0.778SS**  trans-149.483.5154.7-87.2-165.4175.5-1750107.6E329K327-E329 PolarHBondContact O-N 3.4Å
328E41.8Very low41Very low183 Ų183151.2 Ų151.286%0.85578%0.781SS**  trans-76.5108.8166.4-68-160150.500108.8V330E328-V330 PolarHBondContact O-N 3.07Å
329E41Very low42.5Very low177 Ų177149.9 Ų149.983%0.82778%0.778SS**  trans-66.5108.5157.1-76.2-174.7144.100107.3K327 V331K327-E329 PolarHBondContact O-N 3.4Å; E329-V331 PolarHBondContact O-N 3.46Å
330V40.2Very low44.2Very low116 Ų116146.8 Ų146.870%0.70377%0.774SS**  trans-71.182.7172.3-172.30000108.2E328 T332E328-V330 PolarHBondContact O-N 3.07Å; V330-T332 VanDerWaalsContact C-N 3.26Å; V330-T332 HydrophobicContact CG1-CG2 3.79Å; V330-T332 PolarHBondContact O-N 2.98Å
331V41.6Very low45.7Very low114 Ų114143.6 Ų143.669%0.69176%0.755SS**  trans-69.990.7165.4-177.80000107E329 S333E329-V331 PolarHBondContact O-N 3.46Å; V331-S333 PolarHBondContact O-N 3.03Å
332T37.8Very low47.9Very low94 Ų94137.7 Ų137.758%0.57774%0.735SS**  trans-6973168.752.70000109.5V330 F334V330-T332 VanDerWaalsContact C-N 3.26Å; V330-T332 HydrophobicContact CG1-CG2 3.79Å; V330-T332 PolarHBondContact O-N 2.98Å; T332-F334 VanDerWaalsContact C-N 3.28Å; T332-F334 WeakPolarHBondContact O-CD2 3.48Å; T332-F334 PolarHBondContact O-N 3.44Å
333S37.9Very low50.1Low93 Ų93126.1 Ų126.165%0.6569%0.693SS**  trans-64.695162.556.40000107.4V331 S335V331-S333 PolarHBondContact O-N 3.03Å; S333-S335 PolarHBondContact O-N 2.89Å
334F44.8Very low52.9Low187 Ų187117.8 Ų117.882%0.8266%0.659SS**  trans-65.282.6167.4-75.6-86.5000108.6T332 G336T332-F334 VanDerWaalsContact C-N 3.28Å; T332-F334 WeakPolarHBondContact O-CD2 3.48Å; T332-F334 PolarHBondContact O-N 3.44Å; F334-G336 PolarHBondContact O-N 3.33Å
335S48.5Very low55.5Low105 Ų105112.8 Ų112.873%0.73462%0.624SS**  trans-68.270.7157.255.20000107.5S333 D337S333-S335 PolarHBondContact O-N 2.89Å; S335-D337 PolarHBondContact O-N 3.46Å
336G46.7Very low57.9Low65 Ų65105.9 Ų105.967%0.6759%0.586SS**PPolyproline II helixtrans-60.6120.717300000108.3F334F334-G336 PolarHBondContact O-N 3.33Å
337D50.3Low60.9Low145 Ų14598.6 Ų98.678%0.77555%0.547SS*.PPolyproline II helixtrans-52.5139.1174.5-68.6-52.1000109.4S335 V339S335-D337 PolarHBondContact O-N 3.46Å; D337-V339 PolarHBondContact O-N 3.48Å; D337-V339 VanDerWaalsContact O-N 3.11Å
338P59Low63.4Low109 Ų10988.7 Ų88.771%0.70850%0.504SS*.PPolyproline II helixtrans-57.8123.2-178.324-33.4000109.2V340P338-V340 VanDerWaalsContact C-N 3.33Å; P338-V340 WeakPolarHBondContact O-CG2 3.35Å; P338-V340 PolarHBondContact O-N 3.15Å
339V68.2Low65.9Low106 Ų10680 Ų8064%0.64246%0.463SS*.  trans-64.595.1178.6-179.30000108.7D337 Y341D337-V339 PolarHBondContact O-N 3.48Å; D337-V339 VanDerWaalsContact O-N 3.11Å; V339-Y341 HydrophobicContact CB-CE2 4.19Å; V339-Y341 HydrophobicContact CG1-CD1 4.36Å; V339-Y341 HydrophobicContact CG1-CD2 4.25Å; V339-Y341 HydrophobicContact CG1-CE1 3.98Å; V339-Y341 HydrophobicContact CG1-CE2 3.85Å; V339-Y341 HydrophobicContact CG1-CG 4.49Å; V339-Y341 VanDerWaalsContact O-CD2 3.32Å; V339-Y341 WeakPolarHBondContact O-CD2 3.48Å; V339-Y341 PolarHBondContact O-N 3.08Å
340V70Confident68.2Low116 Ų11673.5 Ų73.570%0.70343%0.434SS*.  trans-74.494.8175.6-177.70000107.7P338P338-V340 VanDerWaalsContact C-N 3.33Å; P338-V340 WeakPolarHBondContact O-CG2 3.35Å; P338-V340 PolarHBondContact O-N 3.15Å
341Y72Confident70.6Confident138 Ų13870 Ų7054%0.54142%0.417SS..PPolyproline II helixtrans-63.8131.4172.7-67-82.4000109.8V339 G455V339-Y341 HydrophobicContact CB-CE2 4.19Å; V339-Y341 HydrophobicContact CG1-CD1 4.36Å; V339-Y341 HydrophobicContact CG1-CD2 4.25Å; V339-Y341 HydrophobicContact CG1-CE1 3.98Å; V339-Y341 HydrophobicContact CG1-CE2 3.85Å; V339-Y341 HydrophobicContact CG1-CG 4.49Å; V339-Y341 VanDerWaalsContact O-CD2 3.32Å; V339-Y341 WeakPolarHBondContact O-CD2 3.48Å; V339-Y341 PolarHBondContact O-N 3.08Å; Y341-G455 PolarHBondContact O-N 3.13Å
342P79.1Confident72.9Confident61 Ų6165.8 Ų65.840%0.39639%0.393SS..PPolyproline II helixtrans-58.6154.2173.725.8-34.8000110.6S365P342-S365 WeakPolarHBondContact CB-OG 3.2Å; P342-S365 WeakPolarHBondContact CG-OG 3.47Å
343P86.2Confident75.3Confident12 Ų1268.7 Ų68.78%0.07840%0.4CS..PPolyproline II helixtrans-61.1151.8-178.126.3-34.4000111.3Y402 Y409 I452 H453P343-Y402 HydrophobicContact CG-CE2 4.02Å; P343-Y409 HydrophobicContact CB-CE2 4.29Å; P343-Y409 HydrophobicContact CG-CE2 4.08Å; P343-Y409 WeakPolarHBondContact O-CE2 3.22Å; P343-Y409 PolarHBondContact O-OH 3.44Å; P343-I452 HydrophobicContact CB-CG2 3.98Å; P343-H453 WeakPolarHBondContact CA-O 3.5Å; P343-H453 WeakPolarHBondContact CB-O 3.37Å
344C90.8Very high77.9Confident19 Ų1969.1 Ų69.113%0.12839%0.388CS..EExtended strand (participates in β ladder)trans-115.2149.2172.662.10000111I362 H453C344-I362 HydrophobicContact CB-CG2 4.49Å; C344-H453 PolarHBondContact N-O 3.01Å
345V93.8Very high79.9Confident0 Ų060.5 Ų60.50%035%0.351CS..EExtended strand (participates in β ladder)trans-94125.9173.3-175.30000108.9L347 I362 I363 V400 Y409 V450 I452V345-L347 HydrophobicContact CG1-CD2 3.68Å; V345-L347 HydrophobicContact CG1-CG 4.06Å; V345-I362 WeakPolarHBondContact O-CA 3.35Å; V345-I363 HydrophobicContact CB-CB 4.46Å; V345-I363 PolarHBondContact N-O 3.38Å; V345-I363 PolarHBondContact O-N 3.19Å; V345-V400 HydrophobicContact CG2-CG1 4.01Å; V345-Y409 HydrophobicContact CG2-CD1 3.46Å; V345-Y409 VanDerWaalsContact CG2-CD1 3.46Å; V345-Y409 HydrophobicContact CG2-CD2 3.39Å; V345-Y409 HydrophobicContact CG2-CE1 3.59Å; V345-Y409 HydrophobicContact CG2-CE2 3.56Å; V345-Y409 HydrophobicContact CG2-CG 3.32Å; V345-V450 HydrophobicContact CG1-CG1 3.86Å; V345-I452 HydrophobicContact CG2-CD1 4.4Å; V345-I452 HydrophobicContact CG2-CG1 4.27Å
346R94.3Very high81.8Confident23 Ų2362.3 Ų62.39%0.08735%0.348CS..EExtended strand (participates in β ladder)trans-109.8119.4171.5-54.1-170-171.4112.64108.3L360 F361 I362 H451 H453 E457 T458 C462R346-L360 HydrophobicContact CB-CD1 4.03Å; R346-F361 CarbonylContact C-O 3.41Å; R346-F361 WeakPolarHBondContact CA-O 3.42Å; R346-I362 HydrophobicContact CG-CG1 4.32Å; R346-H451 HydrophobicContact CB-CB 4.37Å; R346-H451 PolarHBondContact N-O 3.36Å; R346-H451 PolarHBondContact O-N 3.26Å; R346-H453 PolarHBondContact NH1-CD2 3.17Å; R346-E457 VanDerWaalsContact CZ-O 3.3Å; R346-E457 PolarHBondContact NH1-O 3.31Å; R346-E457 PolarHBondContact NH2-O 3.49Å; R346-T458 VanDerWaalsContact NH1-CG2 3.31Å; R346-C462 PolarHBondContact NH1-SG 3.48Å; R346-C462 VanDerWaalsContact NH1-SG 3.42Å
347L94.9Very high83.8Confident0 Ų062.3 Ų62.30%034%0.336CS..EExtended strand (participates in β ladder)trans-106.6121.1179.7-57.1175.3000108.8V345 F361 I363 I375 A385 I441 L448 L449 V450V345-L347 HydrophobicContact CG1-CD2 3.68Å; V345-L347 HydrophobicContact CG1-CG 4.06Å; L347-F361 HydrophobicContact CB-CB 4.27Å; L347-F361 PolarHBondContact N-O 2.96Å; L347-F361 PolarHBondContact O-N 3.35Å; L347-I363 HydrophobicContact CD1-CD1 3.81Å; L347-I375 HydrophobicContact CD1-CD1 3.59Å; L347-I375 HydrophobicContact CD1-CG1 4.16Å; L347-A385 HydrophobicContact CD1-CB 4.41Å; L347-I441 HydrophobicContact CD2-CD1 4.11Å; L347-L448 HydrophobicContact CB-CD1 4.49Å; L347-L448 HydrophobicContact CD1-CD1 4.41Å; L347-L449 WeakPolarHBondContact CA-O 3.33Å; L347-V450 HydrophobicContact CD2-CB 4.41Å; L347-V450 HydrophobicContact CD2-CG1 4.34Å; L347-V450 HydrophobicContact CD2-CG2 3.8Å
348M93.1Very high85.6Confident0 Ų055.4 Ų55.40%030%0.299CS..EExtended strand (participates in β ladder)trans-121.3127-173.5178.7176.449.400111.5L350 Q359 L360 L448 L449 Q461 I467M348-L350 HydrophobicContact CE-CD2 4.36Å; M348-L350 PolarHBondContact O-N 2.72Å; M348-L350 VanDerWaalsContact O-N 3.12Å; M348-Q359 WeakPolarHBondContact CA-O 3.49Å; M348-L360 HydrophobicContact CB-CD1 4.02Å; M348-L448 CarbonylContact O-C 3.54Å; M348-L448 VanDerWaalsContact O-CA 3.31Å; M348-L448 WeakPolarHBondContact O-CA 3.28Å; M348-L449 HydrophobicContact CE-CB 4.06Å; M348-L449 HydrophobicContact CE-CD2 3.71Å; M348-L449 HydrophobicContact CE-CG 4.25Å; M348-L449 PolarHBondContact N-O 2.79Å; M348-L449 PolarHBondContact O-N 3.09Å; M348-Q461 HydrophobicContact CE-CB 4.48Å; M348-Q461 WeakPolarHBondContact CE-O 3.44Å; M348-I467 HydrophobicContact CE-CD1 3.27Å; M348-I467 HydrophobicContact SD-CB 4Å; M348-I467 HydrophobicContact SD-CD1 3.38Å; M348-I467 WeakPolarHBondContact SD-CD1 3.25Å; M348-I467 HydrophobicContact SD-CG1 4.25Å; M348-I467 HydrophobicContact SD-CG2 3.86Å
349V93.7Very high87.1Confident0 Ų053.3 Ų53.30%028%0.279CS..EExtended strand (participates in β ladder)trans-71.6105.8-178.4-175.10000109.9T355 P357 G358 Q359 F361 T446 L448V349-T355 HydrophobicContact CG1-CG2 4.43Å; V349-T355 HydrophobicContact CG2-CG2 3.83Å; V349-P357 WeakPolarHBondContact O-CA 3.37Å; V349-G358 PolarHBondContact O-N 3.21Å; V349-Q359 HydrophobicContact CB-CB 4.42Å; V349-Q359 HydrophobicContact CG2-CB 4.02Å; V349-Q359 PolarHBondContact N-O 3.2Å; V349-F361 HydrophobicContact CG2-CD2 4.44Å; V349-F361 HydrophobicContact CG2-CE2 3.74Å; V349-T446 HydrophobicContact CG1-CG2 4.47Å; V349-L448 HydrophobicContact CB-CD2 4.39Å; V349-L448 HydrophobicContact CG2-CD2 3.72Å
350L90.3Very high88.3Confident41 Ų4150.7 Ų50.722%0.21526%0.262CS..EExtended strand (participates in β ladder)trans-78-39173.4-68.5-176.8000111.8M348 I440 R447 L449M348-L350 HydrophobicContact CE-CD2 4.36Å; M348-L350 PolarHBondContact O-N 2.72Å; M348-L350 VanDerWaalsContact O-N 3.12Å; L350-I440 HydrophobicContact CD1-CD1 4.48Å; L350-R447 HydrophobicContact CB-CB 4.43Å; L350-R447 PolarHBondContact N-O 2.97Å; L350-L449 HydrophobicContact CD1-CB 3.88Å; L350-L449 HydrophobicContact CD2-CB 4.07Å; L350-L449 HydrophobicContact CD2-CD2 4.21Å; L350-L449 HydrophobicContact CG-CB 3.82Å
351A89.3Confident89.4Confident42 Ų4246 Ų4635%0.34723%0.232SC..EExtended strand (participates in β ladder)trans-156.8144178.800000109.6T446 R447A351-T446 CarbonylContact O-C 3.49Å; A351-T446 WeakPolarHBondContact O-CA 3.38Å; A351-R447 PolarHBondContact O-N 3.17Å
352S90.5Very high90.5Very high25 Ų2543.2 Ų43.218%0.17523%0.225CC..  trans-162.7156.6170.9178.20000107.6Y354 T355 T446S352-Y354 PolarHBondContact OG-N 2.74Å; S352-T355 WeakPolarHBondContact CB-O 3.21Å; S352-T355 PolarHBondContact OG-N 2.96Å; S352-T446 WeakPolarHBondContact CB-OG1 3.49Å; S352-T446 PolarHBondContact OG-OG1 2.91Å
353Q88.9Confident91.2Very high156 Ų15640.3 Ų40.373%0.72921%0.207SC*.SBendtrans-85.8-21.3170.6-65.4179.89.500112.4S445Q353-S445 PolarHBondContact N-OG 2.9Å
354Y90.9Very high91.5Very high101 Ų10142.3 Ų42.340%0.39622%0.219SC..SBendtrans-119-31.3-169.7-53.4-87.9000113.3S352 T388 D390 P391S352-Y354 PolarHBondContact OG-N 2.74Å; Y354-T388 WeakPolarHBondContact CB-O 3.35Å; Y354-D390 HydrophobicContact CD2-CB 3.52Å; Y354-D390 VanDerWaalsContact CD2-CG 3.41Å; Y354-D390 HydrophobicContact CE2-CB 4.09Å; Y354-D390 HydrophobicContact CG-CB 4.05Å; Y354-P391 WeakPolarHBondContact OH-CD 3.43Å
355T88.2Confident91.5Very high6 Ų641.9 Ų41.94%0.03722%0.216CC..SBendtrans-99.6146.2177.5-54.90000110.8V349 S352 F361 L387V349-T355 HydrophobicContact CG1-CG2 4.43Å; V349-T355 HydrophobicContact CG2-CG2 3.83Å; S352-T355 WeakPolarHBondContact CB-O 3.21Å; S352-T355 PolarHBondContact OG-N 2.96Å; T355-F361 HydrophobicContact CG2-CZ 4.3Å; T355-L387 HydrophobicContact CG2-CD2 4.31Å
356Q87.4Confident91.4Very high144 Ų14446.9 Ų46.967%0.67324%0.239SC*.PPolyproline II helixtrans-70.5128.9-176.9-66.5-175.68.500111.7Q359Q356-Q359 WeakPolarHBondContact O-CB 3.36Å; Q356-Q359 PolarHBondContact O-N 2.97Å
357P88.7Confident91.3Very high65 Ų6548 Ų4842%0.42225%0.246SC..THydrogen-bonded Turntrans-61.8142.5172.623.3-31000111.6V349 Q359 L471V349-P357 WeakPolarHBondContact O-CA 3.37Å; P357-Q359 VanDerWaalsContact C-N 3.28Å; P357-L471 HydrophobicContact CB-CD1 3.79Å
358G87.6Confident91.1Very high0 Ų048.2 Ų48.20%025%0.247CC..THydrogen-bonded Turntrans73.611.8-171.600000114.7V349 P464 K468V349-G358 PolarHBondContact O-N 3.21Å; G358-P464 WeakPolarHBondContact O-CB 3.4Å; G358-K468 WeakPolarHBondContact O-CE 3.25Å
359Q91Very high91Very high64 Ų6452.3 Ų52.330%0.29927%0.268SS..  trans-71.7138.4165.2-177.9167.7-22.100110M348 V349 Q356 P357 F361M348-Q359 WeakPolarHBondContact CA-O 3.49Å; V349-Q359 HydrophobicContact CB-CB 4.42Å; V349-Q359 HydrophobicContact CG2-CB 4.02Å; V349-Q359 PolarHBondContact N-O 3.2Å; Q356-Q359 WeakPolarHBondContact O-CB 3.36Å; Q356-Q359 PolarHBondContact O-N 2.97Å; P357-Q359 VanDerWaalsContact C-N 3.28Å; Q359-F361 HydrophobicContact CG-CE1 4.39Å; Q359-F361 HydrophobicContact CG-CE2 4.31Å; Q359-F361 HydrophobicContact CG-CZ 4.07Å
360L92.8Very high91Very high51 Ų5156.6 Ų56.627%0.26729%0.288SS..EExtended strand (participates in β ladder)trans-115.5127.1-177.8-172.768.9000110R346 M348 I362 P464R346-L360 HydrophobicContact CB-CD1 4.03Å; M348-L360 HydrophobicContact CB-CD1 4.02Å; L360-I362 HydrophobicContact CD2-CD1 4.31Å; L360-I362 HydrophobicContact CD2-CG1 4.37Å; L360-I362 HydrophobicContact CG-CG1 4.33Å; L360-P464 HydrophobicContact CB-CB 4.45Å
361F94.2Very high90.9Very high18 Ų1856.4 Ų56.48%0.07930%0.296CS..EExtended strand (participates in β ladder)trans-109.5146.6167.8-53-78.3000108.9R346 L347 V349 T355 Q359 Q384 A385 Y386 L387R346-F361 CarbonylContact C-O 3.41Å; R346-F361 WeakPolarHBondContact CA-O 3.42Å; L347-F361 HydrophobicContact CB-CB 4.27Å; L347-F361 PolarHBondContact N-O 2.96Å; L347-F361 PolarHBondContact O-N 3.35Å; V349-F361 HydrophobicContact CG2-CD2 4.44Å; V349-F361 HydrophobicContact CG2-CE2 3.74Å; T355-F361 HydrophobicContact CG2-CZ 4.3Å; Q359-F361 HydrophobicContact CG-CE1 4.39Å; Q359-F361 HydrophobicContact CG-CE2 4.31Å; Q359-F361 HydrophobicContact CG-CZ 4.07Å; F361-Q384 WeakPolarHBondContact CB-O 3.28Å; F361-Q384 VanDerWaalsContact CD1-O 3.25Å; F361-Q384 WeakPolarHBondContact CD1-O 3.4Å; F361-A385 HydrophobicContact CB-CB 4.24Å; F361-A385 HydrophobicContact CG-CB 4.28Å; F361-Y386 WeakPolarHBondContact CE1-O 3.41Å; F361-Y386 VanDerWaalsContact CZ-O 3.29Å; F361-Y386 WeakPolarHBondContact CZ-O 3.21Å; F361-L387 HydrophobicContact CE2-CD2 3.69Å; F361-L387 HydrophobicContact CZ-CD2 3.86Å
362I93.9Very high91Very high79 Ų7958.7 Ų58.741%0.40530%0.298SS..EExtended strand (participates in β ladder)trans-128.2129.4179.6-55.6-179.9000107.8C344 V345 R346 L360C344-I362 HydrophobicContact CB-CG2 4.49Å; V345-I362 WeakPolarHBondContact O-CA 3.35Å; R346-I362 HydrophobicContact CG-CG1 4.32Å; L360-I362 HydrophobicContact CD2-CD1 4.31Å; L360-I362 HydrophobicContact CD2-CG1 4.37Å; L360-I362 HydrophobicContact CG-CG1 4.33Å
363I93.9Very high91.1Very high0 Ų057.5 Ų57.50%029%0.29CS..EExtended strand (participates in β ladder)trans-119.1118.6174.4-60.5171.1000106.8V345 L347 S368 Q384 A385 V400V345-I363 HydrophobicContact CB-CB 4.46Å; V345-I363 PolarHBondContact N-O 3.38Å; V345-I363 PolarHBondContact O-N 3.19Å; L347-I363 HydrophobicContact CD1-CD1 3.81Å; I363-S368 VanDerWaalsContact CG2-OG 3.31Å; I363-S368 WeakPolarHBondContact CG2-OG 3.21Å; I363-Q384 HydrophobicContact CG1-CB 4.15Å; I363-A385 HydrophobicContact CD1-CB 4.43Å; I363-V400 HydrophobicContact CD1-CB 3.99Å; I363-V400 HydrophobicContact CD1-CG2 3.81Å; I363-V400 HydrophobicContact CG2-CB 4.44Å; I363-V400 HydrophobicContact CG2-CG1 4.37Å
364T92.9Very high91.3Very high54 Ų5450.4 Ų50.433%0.33126%0.257SS..  trans-8615817562.90000111.2Q366 E367 S368T364-Q366 PolarHBondContact O-N 3Å; T364-E367 WeakPolarHBondContact CB-OE2 3.35Å; T364-E367 WeakPolarHBondContact CG2-OE2 3.4Å; T364-E367 PolarHBondContact N-OE2 3.3Å; T364-E367 PolarHBondContact O-N 2.98Å; T364-E367 VanDerWaalsContact O-N 3.08Å; T364-E367 VanDerWaalsContact OG1-CD 3.28Å; T364-E367 VanDerWaalsContact OG1-CG 3.29Å; T364-E367 WeakPolarHBondContact OG1-CG 3.37Å; T364-E367 PolarHBondContact OG1-N 3.13Å; T364-E367 PolarHBondContact OG1-OE2 3.03Å; T364-S368 PolarHBondContact O-N 2.99Å
365S91.8Very high91.6Very high11 Ų1145.6 Ų45.68%0.07724%0.238CC..Hα-helixtrans-59.9-36178.662.10000111.7P342 S368 I369 Y409P342-S365 WeakPolarHBondContact CB-OG 3.2Å; P342-S365 WeakPolarHBondContact CG-OG 3.47Å; S365-S368 PolarHBondContact O-N 3.29Å; S365-I369 WeakPolarHBondContact O-CB 3.49Å; S365-I369 WeakPolarHBondContact O-CD1 3.12Å; S365-I369 WeakPolarHBondContact O-CG1 3.19Å; S365-I369 PolarHBondContact O-N 2.75Å; S365-Y409 WeakPolarHBondContact CA-OH 3.4Å; S365-Y409 WeakPolarHBondContact CB-OH 3.36Å; S365-Y409 PolarHBondContact N-OH 3.44Å
366Q90.5Very high91.8Very high104 Ų10445.3 Ų45.349%0.48624%0.236SC..Hα-helixtrans-61.9-44.5175.6-172.865.123.900111.4T364 I369 E370T364-Q366 PolarHBondContact O-N 3Å; Q366-I369 PolarHBondContact O-N 2.88Å; Q366-E370 PolarHBondContact NE2-OE1 2.97Å; Q366-E370 WeakPolarHBondContact O-CB 3.18Å; Q366-E370 VanDerWaalsContact O-CG 3.26Å; Q366-E370 WeakPolarHBondContact O-CG 3.41Å; Q366-E370 PolarHBondContact O-N 3.22Å
367E92.1Very high92.1Very high47 Ų4741.3 Ų41.322%0.2222%0.218CC..Hα-helixtrans-66.3-38.4176.3-70.8164.8128.700111.8T364 E370 G371 K372 G373 Q384T364-E367 WeakPolarHBondContact CB-OE2 3.35Å; T364-E367 WeakPolarHBondContact CG2-OE2 3.4Å; T364-E367 PolarHBondContact N-OE2 3.3Å; T364-E367 PolarHBondContact O-N 2.98Å; T364-E367 VanDerWaalsContact O-N 3.08Å; T364-E367 VanDerWaalsContact OG1-CD 3.28Å; T364-E367 VanDerWaalsContact OG1-CG 3.29Å; T364-E367 WeakPolarHBondContact OG1-CG 3.37Å; T364-E367 PolarHBondContact OG1-N 3.13Å; T364-E367 PolarHBondContact OG1-OE2 3.03Å; E367-E370 PolarHBondContact O-N 2.84Å; E367-G371 PolarHBondContact O-N 2.82Å; E367-K372 HydrophobicContact CB-CB 4.12Å; E367-K372 CarbonylContact O-C 3.51Å; E367-K372 WeakPolarHBondContact O-CA 3.26Å; E367-K372 WeakPolarHBondContact O-CB 3.39Å; E367-K372 PolarHBondContact O-N 3.4Å; E367-G373 PolarHBondContact O-N 2.8Å; E367-Q384 WeakPolarHBondContact OE1-CG 3.27Å; E367-Q384 PolarHBondContact OE1-NE2 3.41Å
368S92.2Very high92.2Very high4 Ų439.2 Ų39.23%0.02820%0.204CC..Hα-helixtrans-62.8-44.2172.8-760000113I363 T364 S365 E370 G371 V400I363-S368 VanDerWaalsContact CG2-OG 3.31Å; I363-S368 WeakPolarHBondContact CG2-OG 3.21Å; T364-S368 PolarHBondContact O-N 2.99Å; S365-S368 PolarHBondContact O-N 3.29Å; S368-E370 VanDerWaalsContact C-N 3.31Å; S368-E370 PolarHBondContact O-N 3.01Å; S368-G371 PolarHBondContact O-N 2.92Å; S368-V400 WeakPolarHBondContact CB-O 3.23Å; S368-V400 PolarHBondContact OG-O 3.01Å
369I91.3Very high92.3Very high86 Ų8645 Ų4544%0.44123%0.23SC..Hα-helixtrans-64.6-37.2176.6-66.9160.6000110.9S365 Q366 G371 Y402 T404S365-I369 WeakPolarHBondContact O-CB 3.49Å; S365-I369 WeakPolarHBondContact O-CD1 3.12Å; S365-I369 WeakPolarHBondContact O-CG1 3.19Å; S365-I369 PolarHBondContact O-N 2.75Å; Q366-I369 PolarHBondContact O-N 2.88Å; I369-G371 PolarHBondContact O-N 3.46Å; I369-Y402 HydrophobicContact CD1-CD1 3.98Å; I369-Y402 HydrophobicContact CG1-CD1 4.14Å; I369-T404 HydrophobicContact CD1-CG2 3.72Å; I369-T404 HydrophobicContact CG1-CG2 4.29Å
370E91.7Very high92.3Very high91 Ų9150.1 Ų50.143%0.42525%0.253SS..THydrogen-bonded Turntrans-77.55.7177.3-70.6176.6-171.200114.1Q366 E367 S368 K372Q366-E370 PolarHBondContact NE2-OE1 2.97Å; Q366-E370 WeakPolarHBondContact O-CB 3.18Å; Q366-E370 VanDerWaalsContact O-CG 3.26Å; Q366-E370 WeakPolarHBondContact O-CG 3.41Å; Q366-E370 PolarHBondContact O-N 3.22Å; E367-E370 PolarHBondContact O-N 2.84Å; S368-E370 VanDerWaalsContact C-N 3.31Å; S368-E370 PolarHBondContact O-N 3.01Å; E370-K372 VanDerWaalsContact C-N 3.3Å; E370-K372 HydrophobicContact CB-CD 4.07Å; E370-K372 HydrophobicContact CB-CG 4.24Å; E370-K372 PolarHBondContact O-N 2.83Å; E370-K372 WeakPolarHBondContact OE2-CE 3.47Å; E370-K372 IonicContact OE2-NZ 3.4Å; E370-K372 PolarHBondContact OE2-NZ 3Å
371G89.9Confident92.1Very high36 Ų3651.8 Ų51.837%0.37126%0.262SS..THydrogen-bonded Turntrans68.625.8-179.100000113.9E367 S368 I369 C374E367-G371 PolarHBondContact O-N 2.82Å; S368-G371 PolarHBondContact O-N 2.92Å; I369-G371 PolarHBondContact O-N 3.46Å; G371-C374 PolarHBondContact O-SG 3.02Å; G371-C374 VanDerWaalsContact O-SG 3.39Å
372K90.7Very high92Very high91 Ų9150.9 Ų50.940%0.39626%0.258SS..  trans-106.2-1.6-180-60.4171.2-176.3168.20113.2E367 E370 C374 Q384E367-K372 HydrophobicContact CB-CB 4.12Å; E367-K372 CarbonylContact O-C 3.51Å; E367-K372 WeakPolarHBondContact O-CA 3.26Å; E367-K372 WeakPolarHBondContact O-CB 3.39Å; E367-K372 PolarHBondContact O-N 3.4Å; E370-K372 VanDerWaalsContact C-N 3.3Å; E370-K372 HydrophobicContact CB-CD 4.07Å; E370-K372 HydrophobicContact CB-CG 4.24Å; E370-K372 PolarHBondContact O-N 2.83Å; E370-K372 WeakPolarHBondContact OE2-CE 3.47Å; E370-K372 IonicContact OE2-NZ 3.4Å; E370-K372 PolarHBondContact OE2-NZ 3Å; K372-C374 PolarHBondContact O-N 3.15Å; K372-Q384 PolarHBondContact O-OE1 3.27Å
373G92.3Very high91.8Very high0 Ų050.5 Ų50.50%026%0.261CS..  trans-69.431.3174.500000114.4E367 E399 V400E367-G373 PolarHBondContact O-N 2.8Å; G373-E399 WeakPolarHBondContact O-CA 3.47Å; G373-V400 PolarHBondContact O-N 2.75Å
374C94.5Very high91.7Very high6 Ų652.1 Ų52.14%0.04127%0.268CS..EExtended strand (participates in β ladder)trans-85.3138.1-168-65.90000112.2G371 K372 L381 C382 L396G371-C374 PolarHBondContact O-SG 3.02Å; G371-C374 VanDerWaalsContact O-SG 3.39Å; K372-C374 PolarHBondContact O-N 3.15Å; C374-L381 WeakPolarHBondContact CB-O 3.37Å; C374-C382 HydrophobicContact CB-CB 4.18Å; C374-C382 WeakPolarHBondContact O-CB 3.48Å; C374-L396 HydrophobicContact CB-CD1 3.54Å
375I95.4Very high91.7Very high0 Ų049.6 Ų49.60%025%0.253CS..EExtended strand (participates in β ladder)trans-121.8128177.7-45172.6000108.8L347 C382 A385 L387 Q397 C398 V400 L411 L443 L448L347-I375 HydrophobicContact CD1-CD1 3.59Å; L347-I375 HydrophobicContact CD1-CG1 4.16Å; I375-C382 VanDerWaalsContact C-SG 3.51Å; I375-A385 HydrophobicContact CB-CB 4.24Å; I375-A385 HydrophobicContact CG1-CB 3.86Å; I375-A385 HydrophobicContact CG2-CB 4.12Å; I375-L387 HydrophobicContact CG2-CD1 3.81Å; I375-L387 HydrophobicContact CG2-CG 4.3Å; I375-Q397 PolarHBondContact O-N 3.41Å; I375-C398 HydrophobicContact CB-CB 4.48Å; I375-C398 PolarHBondContact N-O 3.25Å; I375-C398 PolarHBondContact O-N 2.87Å; I375-C398 VanDerWaalsContact O-N 3.08Å; I375-V400 HydrophobicContact CD1-CG2 3.95Å; I375-L411 HydrophobicContact CD1-CD1 4.08Å; I375-L443 HydrophobicContact CB-CD1 4.35Å; I375-L443 HydrophobicContact CG2-CD1 3.49Å; I375-L443 VanDerWaalsContact CG2-CD1 3.49Å; I375-L448 HydrophobicContact CG2-CD1 4.43Å
376G93.4Very high91.8Very high0 Ų052 Ų520%026%0.261CS..EExtended strand (participates in β ladder)trans168.1-174.8-178.300000114.2C382 A385 L387 S394 E395G376-C382 PolarHBondContact N-SG 2.83Å; G376-C382 VanDerWaalsContact N-SG 3.41Å; G376-A385 PolarHBondContact N-O 2.97Å; G376-L387 PolarHBondContact O-N 2.75Å; G376-S394 WeakPolarHBondContact CA-O 3.45Å; G376-E395 CarbonylContact C-O 3.52Å
377Q92.7Very high91.8Very high60 Ų6047.1 Ų47.128%0.2824%0.238SC..SBendtrans-83.9-8-175-153.1-164.34500114.1Y386 L387 D390 I393 S394 E395Q377-Y386 VanDerWaalsContact O-CE2 3.22Å; Q377-Y386 WeakPolarHBondContact O-CE2 3.35Å; Q377-L387 WeakPolarHBondContact CA-O 3.47Å; Q377-D390 PolarHBondContact NE2-O 3.43Å; Q377-I393 HydrophobicContact CB-CG2 4.28Å; Q377-S394 PolarHBondContact N-O 2.73Å; Q377-E395 PolarHBondContact N-O 2.94Å
378S91.1Very high91.4Very high21 Ų2147 Ų4715%0.14724%0.24CC..  trans-98.1113179.4179.60000111.7H380 L381 C382 E395S378-H380 PolarHBondContact O-N 2.85Å; S378-L381 PolarHBondContact O-N 2.81Å; S378-C382 WeakPolarHBondContact O-CB 3.41Å; S378-C382 PolarHBondContact O-N 2.81Å; S378-E395 VanDerWaalsContact CB-O 3.3Å; S378-E395 WeakPolarHBondContact CB-O 3.48Å; S378-E395 PolarHBondContact N-O 3.45Å
379F90.6Very high90.8Very high121 Ų12151.8 Ų51.853%0.53127%0.266SS..THydrogen-bonded Turntrans-59.8-28.5175.8178.2-102.7000113Y386F379-Y386 VanDerWaalsContact CA-CD2 3.48Å; F379-Y386 HydrophobicContact CB-CD2 3.7Å; F379-Y386 HydrophobicContact CB-CE2 3.78Å; F379-Y386 HydrophobicContact CB-CG 4.22Å; F379-Y386 HydrophobicContact CD2-CD1 4.37Å; F379-Y386 HydrophobicContact CD2-CD2 4.43Å; F379-Y386 HydrophobicContact CD2-CG 4.1Å; F379-Y386 VanDerWaalsContact N-CD2 3.35Å
380H90.1Very high90.6Very high172 Ų17247.7 Ų47.780%0.79625%0.245SC*.THydrogen-bonded Turntrans-75.4-31.4178.9-72.5-72.7000113.1S378S378-H380 PolarHBondContact O-N 2.85Å
381L89.9Confident90.4Very high86 Ų8647 Ų4745%0.4525%0.248SC..THydrogen-bonded Turntrans-93.3-33.1179.5-59.2176.4000112.4C374 S378 P383 L396C374-L381 WeakPolarHBondContact CB-O 3.37Å; S378-L381 PolarHBondContact O-N 2.81Å; L381-P383 WeakPolarHBondContact O-CD 3.48Å; L381-L396 HydrophobicContact CD1-CB 4.09Å
382C91.6Very high90.5Very high0 Ų049.6 Ų49.60%025%0.25CS..  trans-121.652.4-171.4-52.30000113C374 I375 G376 S378 Q384 A385 Y386C374-C382 HydrophobicContact CB-CB 4.18Å; C374-C382 WeakPolarHBondContact O-CB 3.48Å; I375-C382 VanDerWaalsContact C-SG 3.51Å; G376-C382 PolarHBondContact N-SG 2.83Å; G376-C382 VanDerWaalsContact N-SG 3.41Å; S378-C382 WeakPolarHBondContact O-CB 3.41Å; S378-C382 PolarHBondContact O-N 2.81Å; C382-Q384 VanDerWaalsContact C-N 3.26Å; C382-Q384 PolarHBondContact O-N 3.46Å; C382-A385 CarbonylContact O-C 3.54Å; C382-A385 PolarHBondContact O-N 2.88Å; C382-Y386 WeakPolarHBondContact O-CA 3.44Å; C382-Y386 WeakPolarHBondContact O-CB 3.37Å; C382-Y386 PolarHBondContact O-N 3.33Å
383P90.2Very high90.5Very high70 Ų7045.5 Ų45.546%0.45523%0.233SC..SBendtrans-67.6-22.6-172.522.9-27.4000114.1L381L381-P383 WeakPolarHBondContact O-CD 3.48Å
384Q91.2Very high90.5Very high35 Ų3546.2 Ų46.216%0.16424%0.238CC..SBendtrans-75.6-38.5175.3-75.472.78.300112.8F361 I363 E367 K372 C382F361-Q384 WeakPolarHBondContact CB-O 3.28Å; F361-Q384 VanDerWaalsContact CD1-O 3.25Å; F361-Q384 WeakPolarHBondContact CD1-O 3.4Å; I363-Q384 HydrophobicContact CG1-CB 4.15Å; E367-Q384 WeakPolarHBondContact OE1-CG 3.27Å; E367-Q384 PolarHBondContact OE1-NE2 3.41Å; K372-Q384 PolarHBondContact O-OE1 3.27Å; C382-Q384 VanDerWaalsContact C-N 3.26Å; C382-Q384 PolarHBondContact O-N 3.46Å
385A93Very high90.4Very high0 Ų052 Ų520%026%0.264CS..EExtended strand (participates in β ladder)trans-136.856.5-173.300000111.4L347 F361 I363 I375 G376 C382 L387L347-A385 HydrophobicContact CD1-CB 4.41Å; F361-A385 HydrophobicContact CB-CB 4.24Å; F361-A385 HydrophobicContact CG-CB 4.28Å; I363-A385 HydrophobicContact CD1-CB 4.43Å; I375-A385 HydrophobicContact CB-CB 4.24Å; I375-A385 HydrophobicContact CG1-CB 3.86Å; I375-A385 HydrophobicContact CG2-CB 4.12Å; G376-A385 PolarHBondContact N-O 2.97Å; C382-A385 CarbonylContact O-C 3.54Å; C382-A385 PolarHBondContact O-N 2.88Å; A385-L387 PolarHBondContact O-N 3.29Å
386Y93.4Very high90.2Very high63 Ų6354.5 Ų54.525%0.24728%0.277CS..EExtended strand (participates in β ladder)trans-73118.6175.4171.7-108.8000110.6F361 Q377 F379 C382 T388F361-Y386 WeakPolarHBondContact CE1-O 3.41Å; F361-Y386 VanDerWaalsContact CZ-O 3.29Å; F361-Y386 WeakPolarHBondContact CZ-O 3.21Å; Q377-Y386 VanDerWaalsContact O-CE2 3.22Å; Q377-Y386 WeakPolarHBondContact O-CE2 3.35Å; F379-Y386 VanDerWaalsContact CA-CD2 3.48Å; F379-Y386 HydrophobicContact CB-CD2 3.7Å; F379-Y386 HydrophobicContact CB-CE2 3.78Å; F379-Y386 HydrophobicContact CB-CG 4.22Å; F379-Y386 HydrophobicContact CD2-CD1 4.37Å; F379-Y386 HydrophobicContact CD2-CD2 4.43Å; F379-Y386 HydrophobicContact CD2-CG 4.1Å; F379-Y386 VanDerWaalsContact N-CD2 3.35Å; C382-Y386 WeakPolarHBondContact O-CA 3.44Å; C382-Y386 WeakPolarHBondContact O-CB 3.37Å; C382-Y386 PolarHBondContact O-N 3.33Å; Y386-T388 HydrophobicContact CE1-CG2 4.22Å; Y386-T388 WeakPolarHBondContact CE1-OG1 3.19Å
387L91.1Very high90.2Very high0 Ų054.5 Ų54.50%028%0.277CS..  trans-103.7113.5174.8-62.7178.4000109T355 F361 I375 G376 Q377 A385 I393 L443 T446T355-L387 HydrophobicContact CG2-CD2 4.31Å; F361-L387 HydrophobicContact CE2-CD2 3.69Å; F361-L387 HydrophobicContact CZ-CD2 3.86Å; I375-L387 HydrophobicContact CG2-CD1 3.81Å; I375-L387 HydrophobicContact CG2-CG 4.3Å; G376-L387 PolarHBondContact O-N 2.75Å; Q377-L387 WeakPolarHBondContact CA-O 3.47Å; A385-L387 PolarHBondContact O-N 3.29Å; L387-I393 HydrophobicContact CB-CD1 4.03Å; L387-I393 HydrophobicContact CD1-CD1 3.6Å; L387-I393 HydrophobicContact CG-CD1 4.46Å; L387-L443 HydrophobicContact CD1-CD1 3.81Å; L387-T446 HydrophobicContact CD1-CG2 4.2Å; L387-T446 HydrophobicContact CD2-CG2 4.19Å
388T82.9Confident90.3Very high45 Ų4551.6 Ų51.628%0.27626%0.264SS..  trans-69.8131-171.3-45.30000111.6Y354 Y386 D390Y354-T388 WeakPolarHBondContact CB-O 3.35Å; Y386-T388 HydrophobicContact CE1-CG2 4.22Å; Y386-T388 WeakPolarHBondContact CE1-OG1 3.19Å; T388-D390 PolarHBondContact O-N 2.98Å
389D79.7Confident90.5Very high105 Ų10551.4 Ų51.456%0.56126%0.261SS*.SBendtrans47.115.1160.3-56.7-15.4000119.1P391D389-P391 WeakPolarHBondContact O-CD 3.33Å
390D87.2Confident90.8Very high0 Ų045.7 Ų45.70%024%0.235CC..  trans-74.3114.6175.9-168.3-27000109.8Y354 Q377 T388 E392 I393 S445 T446Y354-D390 HydrophobicContact CD2-CB 3.52Å; Y354-D390 VanDerWaalsContact CD2-CG 3.41Å; Y354-D390 HydrophobicContact CE2-CB 4.09Å; Y354-D390 HydrophobicContact CG-CB 4.05Å; Q377-D390 PolarHBondContact NE2-O 3.43Å; T388-D390 PolarHBondContact O-N 2.98Å; D390-E392 PolarHBondContact O-N 3.5Å; D390-E392 PolarHBondContact OD1-N 2.96Å; D390-I393 HydrophobicContact CB-CB 4.18Å; D390-I393 HydrophobicContact CB-CD1 3.74Å; D390-I393 HydrophobicContact CB-CG1 3.84Å; D390-I393 PolarHBondContact O-N 2.77Å; D390-I393 VanDerWaalsContact O-N 3.16Å; D390-S445 WeakPolarHBondContact OD2-CB 3.43Å; D390-S445 PolarHBondContact OD2-N 3.18Å; D390-S445 PolarHBondContact OD2-OG 2.82Å; D390-T446 PolarHBondContact OD2-OG1 3.31Å
391P88.6Confident91Very high76 Ų7640 Ų4049%0.49421%0.21SC..THydrogen-bonded Turntrans-71.9-12.7-176.231.8-36.3000113.1Y354 D389 I393 F418Y354-P391 WeakPolarHBondContact OH-CD 3.43Å; D389-P391 WeakPolarHBondContact O-CD 3.33Å; P391-I393 VanDerWaalsContact C-N 3.27Å; P391-F418 WeakPolarHBondContact O-CE2 3.42Å; P391-F418 WeakPolarHBondContact O-CZ 3.42Å
392E90.1Very high91.2Very high90 Ų9036.9 Ų36.942%0.42119%0.193SC..THydrogen-bonded Turntrans-89.811173.8-61.2-176.1175.600112.5D390 F418 G444 S445D390-E392 PolarHBondContact O-N 3.5Å; D390-E392 PolarHBondContact OD1-N 2.96Å; E392-F418 HydrophobicContact CB-CD1 4.42Å; E392-F418 VanDerWaalsContact O-CB 3.3Å; E392-F418 WeakPolarHBondContact O-CB 3.41Å; E392-F418 WeakPolarHBondContact O-CD2 3.32Å; E392-F418 WeakPolarHBondContact O-CG 3.38Å; E392-G444 VanDerWaalsContact CB-CA 3.46Å; E392-G444 VanDerWaalsContact OE2-CA 3.24Å; E392-G444 WeakPolarHBondContact OE2-CA 3.43Å; E392-S445 PolarHBondContact OE2-N 3.3Å
393I92Very high91.3Very high5 Ų539.8 Ų39.83%0.02621%0.209CC..SBendtrans-121133.1179.6-61.3-173.2000110Q377 L387 D390 P391 Q397 L443Q377-I393 HydrophobicContact CB-CG2 4.28Å; L387-I393 HydrophobicContact CB-CD1 4.03Å; L387-I393 HydrophobicContact CD1-CD1 3.6Å; L387-I393 HydrophobicContact CG-CD1 4.46Å; D390-I393 HydrophobicContact CB-CB 4.18Å; D390-I393 HydrophobicContact CB-CD1 3.74Å; D390-I393 HydrophobicContact CB-CG1 3.84Å; D390-I393 PolarHBondContact O-N 2.77Å; D390-I393 VanDerWaalsContact O-N 3.16Å; P391-I393 VanDerWaalsContact C-N 3.27Å; I393-Q397 HydrophobicContact CG2-CB 4.42Å; I393-L443 HydrophobicContact CD1-CB 3.93Å; I393-L443 WeakPolarHBondContact CD1-O 3.5Å; I393-L443 HydrophobicContact CG1-CB 4.21Å
394S92.6Very high91.3Very high15 Ų1540.1 Ų40.111%0.10521%0.209CC..  trans-79.9155.8177.1-57.90000111.7G376 Q377 L396 N417G376-S394 WeakPolarHBondContact CA-O 3.45Å; Q377-S394 PolarHBondContact N-O 2.73Å; S394-L396 PolarHBondContact O-N 3.22Å; S394-L396 VanDerWaalsContact O-N 3.13Å; S394-N417 PolarHBondContact OG-N 3.31Å
395E91.4Very high91.3Very high127 Ų12745.2 Ų45.259%0.59324%0.238SC*.SBendtrans-48-43.8178.1-73.2-172.6-164.900113G376 Q377 S378G376-E395 CarbonylContact C-O 3.52Å; Q377-E395 PolarHBondContact N-O 2.94Å; S378-E395 VanDerWaalsContact CB-O 3.3Å; S378-E395 WeakPolarHBondContact CB-O 3.48Å; S378-E395 PolarHBondContact N-O 3.45Å
396L92.3Very high91.1Very high53 Ų5348.9 Ų48.928%0.27726%0.26SS..SBendtrans-128.1110.9165.517565.1000106.8C374 L381 S394 R414C374-L396 HydrophobicContact CB-CD1 3.54Å; L381-L396 HydrophobicContact CD1-CB 4.09Å; S394-L396 PolarHBondContact O-N 3.22Å; S394-L396 VanDerWaalsContact O-N 3.13Å; L396-R414 HydrophobicContact CD2-CB 4.43Å; L396-R414 HydrophobicContact CD2-CG 4.17Å; L396-R414 HydrophobicContact CG-CB 4.28Å; L396-R414 HydrophobicContact CG-CG 4.23Å
397Q93.1Very high90.9Very high0 Ų054.1 Ų54.10%028%0.279CS..  trans-102-48.6-177.4175.8156.8-1.900112.1I375 I393 R414 T420 L443I375-Q397 PolarHBondContact O-N 3.41Å; I393-Q397 HydrophobicContact CG2-CB 4.42Å; Q397-R414 PolarHBondContact O-N 2.89Å; Q397-T420 PolarHBondContact NE2-OG1 3.33Å; Q397-T420 VanDerWaalsContact NE2-OG1 3.14Å; Q397-L443 HydrophobicContact CG-CD2 4Å
398C94.4Very high91Very high0 Ų058.4 Ų58.40%030%0.3CS..EExtended strand (participates in β ladder)trans-136.7163.1-179.7-63.90000112.2I375 L411 L412 T420I375-C398 HydrophobicContact CB-CB 4.48Å; I375-C398 PolarHBondContact N-O 3.25Å; I375-C398 PolarHBondContact O-N 2.87Å; I375-C398 VanDerWaalsContact O-N 3.08Å; C398-L411 HydrophobicContact CB-CD1 3.76Å; C398-L411 HydrophobicContact CB-CD2 4.44Å; C398-L411 HydrophobicContact CB-CG 4.08Å; C398-L412 CarbonylContact C-O 3.52Å; C398-L412 VanDerWaalsContact CA-O 3.24Å; C398-L412 WeakPolarHBondContact CA-O 3.18Å; C398-T420 VanDerWaalsContact SG-CG2 3.57Å; C398-T420 PolarHBondContact SG-OG1 2.93Å
399E95.2Very high91.6Very high17 Ų1756.5 Ų56.58%0.07929%0.287CS..EExtended strand (participates in β ladder)trans-133.5131.8172.3-168.4172.9130.900110.1G373 I401 L412 R414G373-E399 WeakPolarHBondContact O-CA 3.47Å; E399-I401 HydrophobicContact CG-CG1 4.2Å; E399-L412 PolarHBondContact N-O 3.09Å; E399-L412 PolarHBondContact O-N 2.9Å; E399-R414 HydrophobicContact CB-CG 4.26Å; E399-R414 IonicContact OE1-CZ 3.1Å; E399-R414 IonicContact OE1-NH2 3.89Å; E399-R414 PolarHBondContact OE1-NH2 2.86Å; E399-R414 IonicContact OE2-CZ 2.62Å; E399-R414 IonicContact OE2-NE 2.98Å; E399-R414 PolarHBondContact OE2-NE 3.25Å; E399-R414 IonicContact OE2-NH2 3.99Å; E399-R414 PolarHBondContact OE2-NH2 3.13Å
400V96.1Very high92.3Very high0 Ų052.4 Ų52.40%027%0.267CS..EExtended strand (participates in β ladder)trans-89.7105.4173.11760000107.3V345 I363 S368 G373 I375 Y409 S410 L411 L435V345-V400 HydrophobicContact CG2-CG1 4.01Å; I363-V400 HydrophobicContact CD1-CB 3.99Å; I363-V400 HydrophobicContact CD1-CG2 3.81Å; I363-V400 HydrophobicContact CG2-CB 4.44Å; I363-V400 HydrophobicContact CG2-CG1 4.37Å; S368-V400 WeakPolarHBondContact CB-O 3.23Å; S368-V400 PolarHBondContact OG-O 3.01Å; G373-V400 PolarHBondContact O-N 2.75Å; I375-V400 HydrophobicContact CD1-CG2 3.95Å; V400-Y409 HydrophobicContact CG1-CD1 3.55Å; V400-Y409 HydrophobicContact CG1-CE1 4.16Å; V400-Y409 HydrophobicContact CG1-CG 4.35Å; V400-S410 WeakPolarHBondContact CA-O 3.47Å; V400-L411 HydrophobicContact CG2-CD1 3.67Å; V400-L435 HydrophobicContact CG1-CD1 4.19Å; V400-L435 HydrophobicContact CG2-CD1 4.19Å
401I95.1Very high92.8Very high53 Ų5352.4 Ų52.427%0.27227%0.267SS..EExtended strand (participates in β ladder)trans-96.6137-179.8-59.3175.1000108.4E399 Y409 S410 L412E399-I401 HydrophobicContact CG-CG1 4.2Å; I401-Y409 CarbonylContact O-C 3.55Å; I401-Y409 WeakPolarHBondContact O-CA 3.45Å; I401-S410 PolarHBondContact N-O 3.34Å; I401-S410 PolarHBondContact O-N 3.4Å; I401-L412 HydrophobicContact CD1-CB 3.82Å; I401-L412 HydrophobicContact CD1-CD2 3.7Å; I401-L412 HydrophobicContact CD1-CG 4.39Å
402Y94.8Very high93Very high20 Ų2049.8 Ų49.88%0.07825%0.249CC..EExtended strand (participates in β ladder)trans-108.6123.3174.8-179.5-102.3000109.5P343 I369 T404 R407 Y409P343-Y402 HydrophobicContact CG-CE2 4.02Å; I369-Y402 HydrophobicContact CD1-CD1 3.98Å; I369-Y402 HydrophobicContact CG1-CD1 4.14Å; Y402-T404 HydrophobicContact CD1-CG2 4.25Å; Y402-T404 HydrophobicContact CE1-CG2 4.18Å; Y402-R407 WeakPolarHBondContact OH-CA 3.46Å; Y402-Y409 AromaticContact CD2-CD1 3.83Å; Y402-Y409 HydrophobicContact CD2-CD1 3.83Å; Y402-Y409 AromaticContact CD2-CD2 3.83Å; Y402-Y409 HydrophobicContact CD2-CD2 3.83Å; Y402-Y409 AromaticContact CD2-CE1 3.6Å; Y402-Y409 HydrophobicContact CD2-CE1 3.6Å; Y402-Y409 AromaticContact CD2-CE2 3.56Å; Y402-Y409 HydrophobicContact CD2-CE2 3.56Å; Y402-Y409 AromaticContact CD2-CG 3.97Å; Y402-Y409 HydrophobicContact CD2-CG 3.97Å; Y402-Y409 AromaticContact CD2-CZ 3.45Å; Y402-Y409 VanDerWaalsContact CD2-CZ 3.45Å; Y402-Y409 HydrophobicContact CE2-CD2 4.3Å; Y402-Y409 AromaticContact CE2-CE2 3.91Å; Y402-Y409 HydrophobicContact CE2-CE2 3.91Å; Y402-Y409 HydrophobicContact CG-CD1 4.33Å; Y402-Y409 AromaticContact CG-CE1 3.98Å; Y402-Y409 HydrophobicContact CG-CE1 3.98Å
403D92.7Very high93.2Very high62 Ų6245.5 Ų45.533%0.33223%0.229SC..EExtended strand (participates in β ladder)trans-88.6119.3171.11753.6000108.9D405 T406 R407 Q408D403-D405 VanDerWaalsContact C-N 3.27Å; D403-D405 PolarHBondContact O-N 2.87Å; D403-D405 PolarHBondContact OD1-N 2.94Å; D403-T406 WeakPolarHBondContact CB-OG1 3.33Å; D403-T406 PolarHBondContact OD1-N 3.48Å; D403-T406 WeakPolarHBondContact OD2-CB 3.34Å; D403-T406 WeakPolarHBondContact OD2-CG2 3.34Å; D403-T406 PolarHBondContact OD2-OG1 2.84Å; D403-R407 WeakPolarHBondContact O-CA 3.32Å; D403-R407 PolarHBondContact O-N 3.03Å; D403-Q408 PolarHBondContact N-O 2.93Å; D403-Q408 PolarHBondContact O-N 3.18Å
404T90.6Very high93.2Very high77 Ų7751 Ų5147%0.47225%0.249SC..THydrogen-bonded Turntrans-66.9-29.1-179.5470000113.3I369 Y402I369-T404 HydrophobicContact CD1-CG2 3.72Å; I369-T404 HydrophobicContact CG1-CG2 4.29Å; Y402-T404 HydrophobicContact CD1-CG2 4.25Å; Y402-T404 HydrophobicContact CE1-CG2 4.18Å
405D90.4Very high92.8Very high142 Ų14251.9 Ų51.976%0.75926%0.261SS*.THydrogen-bonded Turntrans-88.6-46.7-167-61.6-1.2000109.7D403 R407D403-D405 VanDerWaalsContact C-N 3.27Å; D403-D405 PolarHBondContact O-N 2.87Å; D403-D405 PolarHBondContact OD1-N 2.94Å; D405-R407 VanDerWaalsContact C-N 3.33Å
406T90.1Very high92.5Very high77 Ų7746.1 Ų46.147%0.47224%0.235SC..THydrogen-bonded Turntrans-79.4-15.5171.363.60000113.4D403 Q408D403-T406 WeakPolarHBondContact CB-OG1 3.33Å; D403-T406 PolarHBondContact OD1-N 3.48Å; D403-T406 WeakPolarHBondContact OD2-CB 3.34Å; D403-T406 WeakPolarHBondContact OD2-CG2 3.34Å; D403-T406 PolarHBondContact OD2-OG1 2.84Å; T406-Q408 PolarHBondContact O-N 2.85Å
407R89.2Confident92.2Very high172 Ų17250.1 Ų50.165%0.64926%0.256SS*.THydrogen-bonded Turntrans58.231.2-172.8-55.3-178177.6-170.2-1.4113.6Y402 D403 D405Y402-R407 WeakPolarHBondContact OH-CA 3.46Å; D403-R407 WeakPolarHBondContact O-CA 3.32Å; D403-R407 PolarHBondContact O-N 3.03Å; D405-R407 VanDerWaalsContact C-N 3.33Å
408Q92.4Very high91.9Very high91 Ų9154.1 Ų54.143%0.42527%0.274SS..EExtended strand (participates in β ladder)trans-113.3152.4-178.3-66.5-179.212.800111.7D403 T406D403-Q408 PolarHBondContact N-O 2.93Å; D403-Q408 PolarHBondContact O-N 3.18Å; T406-Q408 PolarHBondContact O-N 2.85Å
409Y95.5Very high91.6Very high4 Ų457.5 Ų57.52%0.01630%0.297CS..EExtended strand (participates in β ladder)trans-93.9148.1169.7-74.1-83.2000110.4P343 V345 S365 V400 I401 Y402 L435 I452P343-Y409 HydrophobicContact CB-CE2 4.29Å; P343-Y409 HydrophobicContact CG-CE2 4.08Å; P343-Y409 WeakPolarHBondContact O-CE2 3.22Å; P343-Y409 PolarHBondContact O-OH 3.44Å; V345-Y409 HydrophobicContact CG2-CD1 3.46Å; V345-Y409 VanDerWaalsContact CG2-CD1 3.46Å; V345-Y409 HydrophobicContact CG2-CD2 3.39Å; V345-Y409 HydrophobicContact CG2-CE1 3.59Å; V345-Y409 HydrophobicContact CG2-CE2 3.56Å; V345-Y409 HydrophobicContact CG2-CG 3.32Å; S365-Y409 WeakPolarHBondContact CA-OH 3.4Å; S365-Y409 WeakPolarHBondContact CB-OH 3.36Å; S365-Y409 PolarHBondContact N-OH 3.44Å; V400-Y409 HydrophobicContact CG1-CD1 3.55Å; V400-Y409 HydrophobicContact CG1-CE1 4.16Å; V400-Y409 HydrophobicContact CG1-CG 4.35Å; I401-Y409 CarbonylContact O-C 3.55Å; I401-Y409 WeakPolarHBondContact O-CA 3.45Å; Y402-Y409 AromaticContact CD2-CD1 3.83Å; Y402-Y409 HydrophobicContact CD2-CD1 3.83Å; Y402-Y409 AromaticContact CD2-CD2 3.83Å; Y402-Y409 HydrophobicContact CD2-CD2 3.83Å; Y402-Y409 AromaticContact CD2-CE1 3.6Å; Y402-Y409 HydrophobicContact CD2-CE1 3.6Å; Y402-Y409 AromaticContact CD2-CE2 3.56Å; Y402-Y409 HydrophobicContact CD2-CE2 3.56Å; Y402-Y409 AromaticContact CD2-CG 3.97Å; Y402-Y409 HydrophobicContact CD2-CG 3.97Å; Y402-Y409 AromaticContact CD2-CZ 3.45Å; Y402-Y409 VanDerWaalsContact CD2-CZ 3.45Å; Y402-Y409 HydrophobicContact CE2-CD2 4.3Å; Y402-Y409 AromaticContact CE2-CE2 3.91Å; Y402-Y409 HydrophobicContact CE2-CE2 3.91Å; Y402-Y409 HydrophobicContact CG-CD1 4.33Å; Y402-Y409 AromaticContact CG-CE1 3.98Å; Y402-Y409 HydrophobicContact CG-CE1 3.98Å; Y409-L435 PolarHBondContact O-N 3Å; Y409-I452 HydrophobicContact CD2-CD1 4.25Å; Y409-I452 HydrophobicContact CD2-CG2 4.12Å; Y409-I452 HydrophobicContact CE2-CG2 4.37Å
410S95.2Very high91.6Very high19 Ų1956.7 Ų56.713%0.13329%0.293CS..EExtended strand (participates in β ladder)trans-135.2145.1169.965.30000110.6V400 I401 S433V400-S410 WeakPolarHBondContact CA-O 3.47Å; I401-S410 PolarHBondContact N-O 3.34Å; I401-S410 PolarHBondContact O-N 3.4Å; S410-S433 CarbonylContact C-O 3.54Å; S410-S433 WeakPolarHBondContact CA-O 3.14Å; S410-S433 WeakPolarHBondContact CB-O 3.29Å
411L96.1Very high91.4Very high0 Ų057.6 Ų57.60%030%0.299CS..EExtended strand (participates in β ladder)trans-93.9127.4171.8-163.569.8000108.9I375 C398 V400 T420 I422 L427 S432 S433 L435 I441I375-L411 HydrophobicContact CD1-CD1 4.08Å; C398-L411 HydrophobicContact CB-CD1 3.76Å; C398-L411 HydrophobicContact CB-CD2 4.44Å; C398-L411 HydrophobicContact CB-CG 4.08Å; V400-L411 HydrophobicContact CG2-CD1 3.67Å; L411-T420 HydrophobicContact CD2-CG2 3.86Å; L411-I422 HydrophobicContact CB-CD1 4.04Å; L411-I422 HydrophobicContact CD2-CD1 3.84Å; L411-I422 HydrophobicContact CD2-CG1 4.15Å; L411-L427 HydrophobicContact CB-CD1 4.33Å; L411-L427 HydrophobicContact CD2-CD1 3.9Å; L411-L427 HydrophobicContact CG-CD1 4.34Å; L411-S432 CarbonylContact O-C 3.57Å; L411-S432 VanDerWaalsContact O-CA 3.25Å; L411-S432 WeakPolarHBondContact O-CA 3.42Å; L411-S433 PolarHBondContact N-O 2.97Å; L411-S433 PolarHBondContact O-N 3.42Å; L411-S433 PolarHBondContact O-OG 2.89Å; L411-L435 HydrophobicContact CB-CD1 3.93Å; L411-L435 HydrophobicContact CB-CD2 4.08Å; L411-L435 HydrophobicContact CB-CG 3.93Å; L411-L435 HydrophobicContact CD1-CD1 4.33Å; L411-I441 HydrophobicContact CD1-CD1 4.27Å; L411-I441 HydrophobicContact CD2-CD1 3.9Å; L411-I441 HydrophobicContact CD2-CG1 4.13Å; L411-I441 HydrophobicContact CD2-CG2 3.82Å
412L94.4Very high91.4Very high21 Ų2155.8 Ų55.811%0.1129%0.29CS..EExtended strand (participates in β ladder)trans-109.9120.3171176.765.2000109C398 E399 I401 R414 C430C398-L412 CarbonylContact C-O 3.52Å; C398-L412 VanDerWaalsContact CA-O 3.24Å; C398-L412 WeakPolarHBondContact CA-O 3.18Å; E399-L412 PolarHBondContact N-O 3.09Å; E399-L412 PolarHBondContact O-N 2.9Å; I401-L412 HydrophobicContact CD1-CB 3.82Å; I401-L412 HydrophobicContact CD1-CD2 3.7Å; I401-L412 HydrophobicContact CD1-CG 4.39Å; L412-R414 PolarHBondContact O-N 3.34Å; L412-C430 VanDerWaalsContact CD1-C 3.47Å
413D94.2Very high91.2Very high1 Ų159.1 Ų59.11%0.00531%0.309CS..EExtended strand (participates in β ladder)trans-72.7121.8165.2-169.4-55.9000108.7G415 S416 T420 C430D413-G415 PolarHBondContact O-N 3.18Å; D413-G415 PolarHBondContact OD1-N 2.89Å; D413-S416 PolarHBondContact OD1-N 3.41Å; D413-S416 PolarHBondContact OD1-OG 3.46Å; D413-S416 PolarHBondContact OD2-OG 3.31Å; D413-S416 VanDerWaalsContact OD2-OG 3.06Å; D413-T420 WeakPolarHBondContact OD2-CB 3.41Å; D413-T420 PolarHBondContact OD2-OG1 2.9Å; D413-C430 VanDerWaalsContact O-CA 3.3Å; D413-C430 WeakPolarHBondContact O-CA 3.35Å; D413-C430 PolarHBondContact O-N 3.39Å
414R91.3Very high91Very high120 Ų12059.1 Ų59.145%0.45332%0.324SS..  trans-78.518.2-174.3-81.5-69.4-169.8-170.8-0.4113.8L396 Q397 E399 L412L396-R414 HydrophobicContact CD2-CB 4.43Å; L396-R414 HydrophobicContact CD2-CG 4.17Å; L396-R414 HydrophobicContact CG-CB 4.28Å; L396-R414 HydrophobicContact CG-CG 4.23Å; Q397-R414 PolarHBondContact O-N 2.89Å; E399-R414 HydrophobicContact CB-CG 4.26Å; E399-R414 IonicContact OE1-CZ 3.1Å; E399-R414 IonicContact OE1-NH2 3.89Å; E399-R414 PolarHBondContact OE1-NH2 2.86Å; E399-R414 IonicContact OE2-CZ 2.62Å; E399-R414 IonicContact OE2-NE 2.98Å; E399-R414 PolarHBondContact OE2-NE 3.25Å; E399-R414 IonicContact OE2-NH2 3.99Å; E399-R414 PolarHBondContact OE2-NH2 3.13Å; L412-R414 PolarHBondContact O-N 3.34Å
415G83.7Confident91Very high34 Ų3461.4 Ų61.435%0.35133%0.332SS..SBendtrans87.128.2-178.200000112.2D413D413-G415 PolarHBondContact O-N 3.18Å; D413-G415 PolarHBondContact OD1-N 2.89Å
416S85.4Confident91.2Very high6 Ų658.6 Ų58.64%0.04232%0.32CS..  trans-60.6159.3-172.364.80000113.1D413 F418 K429D413-S416 PolarHBondContact OD1-N 3.41Å; D413-S416 PolarHBondContact OD1-OG 3.46Å; D413-S416 PolarHBondContact OD2-OG 3.31Å; D413-S416 VanDerWaalsContact OD2-OG 3.06Å; S416-F418 VanDerWaalsContact C-N 3.35Å; S416-F418 PolarHBondContact OG-O 2.8Å; S416-K429 VanDerWaalsContact O-CE 3.31Å; S416-K429 WeakPolarHBondContact O-CE 3.35Å; S416-K429 PolarHBondContact O-NZ 3.37Å
417N85.4Confident91.2Very high136 Ų13655.7 Ų55.773%0.72730%0.302SS*.SBendtrans-67.5-39.3-178.5-73.5-25.6000111.5S394S394-N417 PolarHBondContact OG-N 3.31Å
418F87.5Confident91.3Very high85 Ų8551 Ų5137%0.37329%0.293SS..SBendtrans-96.1154.7-178-57.6-79.2000111.5P391 E392 S416 T420P391-F418 WeakPolarHBondContact O-CE2 3.42Å; P391-F418 WeakPolarHBondContact O-CZ 3.42Å; E392-F418 HydrophobicContact CB-CD1 4.42Å; E392-F418 VanDerWaalsContact O-CB 3.3Å; E392-F418 WeakPolarHBondContact O-CB 3.41Å; E392-F418 WeakPolarHBondContact O-CD2 3.32Å; E392-F418 WeakPolarHBondContact O-CG 3.38Å; S416-F418 VanDerWaalsContact C-N 3.35Å; S416-F418 PolarHBondContact OG-O 2.8Å; F418-T420 PolarHBondContact O-N 2.83Å
419S88.8Confident91.1Very high70 Ų7052.1 Ų52.149%0.4930%0.296SS..PPolyproline II helixtrans-76.6124.7179.957.90000112.2
420T93.9Very high90.7Very high0 Ų056.4 Ų56.40%033%0.326CS..PPolyproline II helixtrans-79.7136.1163-57.80000110.6Q397 C398 L411 D413 F418 T426 L427 I441 L443Q397-T420 PolarHBondContact NE2-OG1 3.33Å; Q397-T420 VanDerWaalsContact NE2-OG1 3.14Å; C398-T420 VanDerWaalsContact SG-CG2 3.57Å; C398-T420 PolarHBondContact SG-OG1 2.93Å; L411-T420 HydrophobicContact CD2-CG2 3.86Å; D413-T420 WeakPolarHBondContact OD2-CB 3.41Å; D413-T420 PolarHBondContact OD2-OG1 2.9Å; F418-T420 PolarHBondContact O-N 2.83Å; T420-T426 WeakPolarHBondContact O-CA 2.95Å; T420-L427 HydrophobicContact CG2-CD1 3.95Å; T420-L427 HydrophobicContact CG2-CG 4.33Å; T420-L427 PolarHBondContact O-N 3.44Å; T420-I441 HydrophobicContact CG2-CG2 4.17Å; T420-L443 HydrophobicContact CG2-CD2 3.62Å
421T93.9Very high90.5Very high20 Ų2062 Ų6212%0.12335%0.348CS..EExtended strand (participates in β ladder)trans-126.5143.5171.9850000112.3I425 I441 R442T421-I425 CarbonylContact C-O 3.54Å; T421-I425 VanDerWaalsContact CA-O 3.23Å; T421-I425 WeakPolarHBondContact CA-O 3.27Å; T421-I425 WeakPolarHBondContact CB-O 3.37Å; T421-I441 CarbonylContact O-C 3.46Å; T421-I441 WeakPolarHBondContact O-CA 3.36Å; T421-R442 PolarHBondContact N-O 3.19Å; T421-R442 VanDerWaalsContact N-O 3.12Å; T421-R442 PolarHBondContact O-N 2.82Å
422I94.4Very high90.2Very high14 Ų1465.1 Ų65.17%0.07237%0.37CS..EExtended strand (participates in β ladder)trans-116.2126.3170.9-60.7-171.8000108.1L411 G424 I425 L427 S433 L435 D439 I440 I441L411-I422 HydrophobicContact CB-CD1 4.04Å; L411-I422 HydrophobicContact CD2-CD1 3.84Å; L411-I422 HydrophobicContact CD2-CG1 4.15Å; I422-G424 PolarHBondContact O-N 2.74Å; I422-I425 PolarHBondContact N-O 2.92Å; I422-I425 WeakPolarHBondContact O-CB 3.44Å; I422-I425 PolarHBondContact O-N 3.17Å; I422-L427 HydrophobicContact CB-CD2 4.39Å; I422-L427 HydrophobicContact CD1-CD1 3.86Å; I422-L427 HydrophobicContact CD1-CD2 4.08Å; I422-L427 HydrophobicContact CD1-CG 4.34Å; I422-L427 HydrophobicContact CG1-CD1 3.99Å; I422-L427 HydrophobicContact CG1-CD2 4.04Å; I422-L427 HydrophobicContact CG1-CG 4.09Å; I422-S433 WeakPolarHBondContact CD1-OG 3.34Å; I422-L435 HydrophobicContact CD1-CD2 3.75Å; I422-D439 HydrophobicContact CG2-CB 4.11Å; I422-I440 WeakPolarHBondContact CA-O 3.31Å; I422-I441 HydrophobicContact CG1-CG1 4.29Å
423N90.3Very high90.2Very high90 Ų9065.5 Ų65.548%0.48137%0.374SS..THydrogen-bonded Turntrans5327.6-178.7-59.7-26.4000113.5D439 I440N423-D439 PolarHBondContact ND2-OD1 3.42Å; N423-D439 WeakPolarHBondContact OD1-CA 3.45Å; N423-I440 PolarHBondContact N-O 2.8Å; N423-I440 PolarHBondContact OD1-N 3.39Å
424G88.5Confident90.2Very high63 Ų6369.9 Ų69.965%0.64940%0.397SS*.THydrogen-bonded Turntrans88.4-9.5-175.800000115.3I422I422-G424 PolarHBondContact O-N 2.74Å
425I91.3Very high90.4Very high125 Ų12564.5 Ų64.564%0.64138%0.377SS*.EExtended strand (participates in β ladder)trans-88.4121.3177.3-55.8175.2000109.1T421 I422 L427T421-I425 CarbonylContact C-O 3.54Å; T421-I425 VanDerWaalsContact CA-O 3.23Å; T421-I425 WeakPolarHBondContact CA-O 3.27Å; T421-I425 WeakPolarHBondContact CB-O 3.37Å; I422-I425 PolarHBondContact N-O 2.92Å; I422-I425 WeakPolarHBondContact O-CB 3.44Å; I422-I425 PolarHBondContact O-N 3.17Å; I425-L427 PolarHBondContact O-N 2.9Å
426T92.8Very high90.8Very high83 Ų8371.1 Ų71.151%0.50939%0.391SS..EExtended strand (participates in β ladder)trans-67.1130.1176.4-58.10000111.2T420T420-T426 WeakPolarHBondContact O-CA 2.95Å
427L91.3Very high91.2Very high16 Ų1674.9 Ų74.98%0.08441%0.408CS..PPolyproline II helixtrans-75.8139.7176.7-64.8-169.5000111.7L411 T420 I422 I425 K429 S433L411-L427 HydrophobicContact CB-CD1 4.33Å; L411-L427 HydrophobicContact CD2-CD1 3.9Å; L411-L427 HydrophobicContact CG-CD1 4.34Å; T420-L427 HydrophobicContact CG2-CD1 3.95Å; T420-L427 HydrophobicContact CG2-CG 4.33Å; T420-L427 PolarHBondContact O-N 3.44Å; I422-L427 HydrophobicContact CB-CD2 4.39Å; I422-L427 HydrophobicContact CD1-CD1 3.86Å; I422-L427 HydrophobicContact CD1-CD2 4.08Å; I422-L427 HydrophobicContact CD1-CG 4.34Å; I422-L427 HydrophobicContact CG1-CD1 3.99Å; I422-L427 HydrophobicContact CG1-CD2 4.04Å; I422-L427 HydrophobicContact CG1-CG 4.09Å; I425-L427 PolarHBondContact O-N 2.9Å; L427-K429 PolarHBondContact O-N 2.93Å; L427-S433 WeakPolarHBondContact CD1-OG 3.22Å; L427-S433 VanDerWaalsContact CD2-OG 3.26Å; L427-S433 WeakPolarHBondContact CD2-OG 3.33Å
428P90.2Very high91.5Very high72 Ų7270 Ų7047%0.46839%0.39SS..PPolyproline II helixtrans-64.4129.3166.924.3-29.9000110.6K431P428-K431 HydrophobicContact CB-CB 4.19Å; P428-K431 HydrophobicContact CB-CD 4.44Å; P428-K431 HydrophobicContact CG-CB 3.91Å; P428-K431 HydrophobicContact CG-CD 3.84Å; P428-K431 HydrophobicContact CG-CG 4.03Å; P428-K431 PolarHBondContact O-N 2.74Å
429K88.9Confident91.9Very high115 Ų11566.9 Ų66.950%0.538%0.377SS..THydrogen-bonded Turntrans-55.9139.9177-63.2-166.1-178.4-164.20111S416 L427 K431S416-K429 VanDerWaalsContact O-CE 3.31Å; S416-K429 WeakPolarHBondContact O-CE 3.35Å; S416-K429 PolarHBondContact O-NZ 3.37Å; L427-K429 PolarHBondContact O-N 2.93Å; K429-K431 PolarHBondContact O-N 3.31Å; K429-K431 VanDerWaalsContact O-N 3.16Å
430C88.1Confident92.2Very high95 Ų9565.8 Ų65.864%0.64237%0.365SS*.THydrogen-bonded Turntrans59.618.5178.9-53.70000115.4L412 D413L412-C430 VanDerWaalsContact CD1-C 3.47Å; D413-C430 VanDerWaalsContact O-CA 3.3Å; D413-C430 WeakPolarHBondContact O-CA 3.35Å; D413-C430 PolarHBondContact O-N 3.39Å
431K89.4Confident92.3Very high137 Ų13765.8 Ų65.860%0.59637%0.365SS*.  trans-126.4136.9173.2173.6173.4-179.6-178.60109.8P428 K429P428-K431 HydrophobicContact CB-CB 4.19Å; P428-K431 HydrophobicContact CB-CD 4.44Å; P428-K431 HydrophobicContact CG-CB 3.91Å; P428-K431 HydrophobicContact CG-CD 3.84Å; P428-K431 HydrophobicContact CG-CG 4.03Å; P428-K431 PolarHBondContact O-N 2.74Å; K429-K431 PolarHBondContact O-N 3.31Å; K429-K431 VanDerWaalsContact O-N 3.16Å
432S91.4Very high92.3Very high65 Ų6571 Ų7146%0.45538%0.383SS..EExtended strand (participates in β ladder)trans-83.3152.1-177.853.30000112.7L411L411-S432 CarbonylContact O-C 3.57Å; L411-S432 VanDerWaalsContact O-CA 3.25Å; L411-S432 WeakPolarHBondContact O-CA 3.42Å
433S93.1Very high92.3Very high29 Ų2970.4 Ų70.420%0.20338%0.38CS..EExtended strand (participates in β ladder)trans-131.4134173.556.60000110.1S410 L411 I422 L427 L435S410-S433 CarbonylContact C-O 3.54Å; S410-S433 WeakPolarHBondContact CA-O 3.14Å; S410-S433 WeakPolarHBondContact CB-O 3.29Å; L411-S433 PolarHBondContact N-O 2.97Å; L411-S433 PolarHBondContact O-N 3.42Å; L411-S433 PolarHBondContact O-OG 2.89Å; I422-S433 WeakPolarHBondContact CD1-OG 3.34Å; L427-S433 WeakPolarHBondContact CD1-OG 3.22Å; L427-S433 VanDerWaalsContact CD2-OG 3.26Å; L427-S433 WeakPolarHBondContact CD2-OG 3.33Å; S433-L435 PolarHBondContact O-N 2.83Å
434I94.5Very high92.2Very high93 Ų9366.6 Ų66.648%0.47736%0.362SS..EExtended strand (participates in β ladder)trans-60.4132.1179.3-59168.2000109.9
435L95.1Very high92.3Very high7 Ų764.6 Ų64.64%0.03734%0.338CS..EExtended strand (participates in β ladder)trans-94.8136.6173.6-75.8170.6000110.6V400 Y409 L411 I422 S433 I441 V450 I452V400-L435 HydrophobicContact CG1-CD1 4.19Å; V400-L435 HydrophobicContact CG2-CD1 4.19Å; Y409-L435 PolarHBondContact O-N 3Å; L411-L435 HydrophobicContact CB-CD1 3.93Å; L411-L435 HydrophobicContact CB-CD2 4.08Å; L411-L435 HydrophobicContact CB-CG 3.93Å; L411-L435 HydrophobicContact CD1-CD1 4.33Å; I422-L435 HydrophobicContact CD1-CD2 3.75Å; S433-L435 PolarHBondContact O-N 2.83Å; L435-I441 HydrophobicContact CD2-CD1 3.95Å; L435-I441 HydrophobicContact CD2-CG1 4.22Å; L435-V450 HydrophobicContact CD2-CG2 4.3Å; L435-I452 HydrophobicContact CB-CD1 4.11Å; L435-I452 WeakPolarHBondContact O-CD1 3.5Å
436R93.1Very high92.4Very high173 Ų17358.7 Ų58.765%0.65331%0.308SS*.  trans-120.8160.9177.6-60.5-174178-143.9-0.9111.1G438 D439R436-G438 PolarHBondContact O-N 3.4Å; R436-D439 PolarHBondContact N-OD2 3.08Å; R436-D439 PolarHBondContact O-N 3.04Å
437H93.1Very high92.4Very high84 Ų8460 Ų6039%0.38930%0.303SS..THydrogen-bonded Turntrans-63.8127.2170.3-176.8109.2000109.9H451 I452 H453H437-H451 AromaticContact CD2-ND1 3.89Å; H437-H451 AromaticContact CE1-CG 3.81Å; H437-H451 AromaticContact CE1-ND1 3.13Å; H437-H451 PolarHBondContact CE1-ND1 2.96Å; H437-H451 AromaticContact ND1-ND1 3.91Å; H437-H451 AromaticContact NE2-CE1 3.85Å; H437-H451 AromaticContact NE2-ND1 3.07Å; H437-H451 PolarHBondContact NE2-ND1 3.23Å; H437-I452 HydrophobicContact CB-CB 4.45Å; H437-I452 PolarHBondContact ND1-N 3.43Å; H437-I452 PolarHBondContact ND1-O 3.37Å; H437-H453 AromaticContact CE1-CE1 3.47Å; H437-H453 PolarHBondContact CE1-CE1 2.85Å; H437-H453 VanDerWaalsContact CE1-CE1 3.47Å; H437-H453 AromaticContact CE1-NE2 3.26Å; H437-H453 PolarHBondContact CE1-NE2 3.15Å; H437-H453 VanDerWaalsContact CE1-NE2 3.26Å; H437-H453 AromaticContact ND1-CE1 3.87Å; H437-H453 AromaticContact ND1-NE2 3.73Å
438G92.7Very high92.6Very high35 Ų3559.2 Ų59.236%0.36130%0.299SS..THydrogen-bonded Turntrans97.3-5.2-179.300000114.8R436 L449 V450R436-G438 PolarHBondContact O-N 3.4Å; G438-L449 WeakPolarHBondContact O-CD1 3.44Å; G438-V450 PolarHBondContact N-O 3.31Å
439D95.6Very high92.8Very high18 Ų1856.4 Ų56.410%0.09628%0.28CS..  trans-65.1145.3178-76.5-18.4000112I422 N423 R436 V450I422-D439 HydrophobicContact CG2-CB 4.11Å; N423-D439 PolarHBondContact ND2-OD1 3.42Å; N423-D439 WeakPolarHBondContact OD1-CA 3.45Å; R436-D439 PolarHBondContact N-OD2 3.08Å; R436-D439 PolarHBondContact O-N 3.04Å; D439-V450 HydrophobicContact CB-CB 4.18Å; D439-V450 HydrophobicContact CB-CG2 4.18Å; D439-V450 WeakPolarHBondContact O-CB 3.38Å; D439-V450 VanDerWaalsContact O-CG2 3.3Å; D439-V450 WeakPolarHBondContact O-CG2 3.41Å; D439-V450 PolarHBondContact O-N 2.85Å
440I95.3Very high93.2Very high47 Ų4751 Ų5124%0.24126%0.257CS..EExtended strand (participates in β ladder)trans-111.8108.8176.4-58.3176.8000108.9L350 I422 N423 L448 L449L350-I440 HydrophobicContact CD1-CD1 4.48Å; I422-I440 WeakPolarHBondContact CA-O 3.31Å; N423-I440 PolarHBondContact N-O 2.8Å; N423-I440 PolarHBondContact OD1-N 3.39Å; I440-L448 CarbonylContact C-O 3.58Å; I440-L448 WeakPolarHBondContact CA-O 3.4Å; I440-L449 HydrophobicContact CG1-CD1 3.89Å
441I95.6Very high93.4Very high0 Ų046.4 Ų46.40%023%0.226CC..EExtended strand (participates in β ladder)trans-86.4135.6172.2-52.1166.7000108.4L347 L411 T420 T421 I422 L435 L443 R447 L448 V450L347-I441 HydrophobicContact CD2-CD1 4.11Å; L411-I441 HydrophobicContact CD1-CD1 4.27Å; L411-I441 HydrophobicContact CD2-CD1 3.9Å; L411-I441 HydrophobicContact CD2-CG1 4.13Å; L411-I441 HydrophobicContact CD2-CG2 3.82Å; T420-I441 HydrophobicContact CG2-CG2 4.17Å; T421-I441 CarbonylContact O-C 3.46Å; T421-I441 WeakPolarHBondContact O-CA 3.36Å; I422-I441 HydrophobicContact CG1-CG1 4.29Å; L435-I441 HydrophobicContact CD2-CD1 3.95Å; L435-I441 HydrophobicContact CD2-CG1 4.22Å; I441-L443 HydrophobicContact CG2-CD2 3.95Å; I441-L443 HydrophobicContact CG2-CG 4.04Å; I441-R447 WeakPolarHBondContact O-CA 3.27Å; I441-L448 HydrophobicContact CB-CB 4.39Å; I441-L448 PolarHBondContact N-O 3.32Å; I441-L448 PolarHBondContact O-N 3.18Å; I441-V450 HydrophobicContact CD1-CG2 3.5Å; I441-V450 HydrophobicContact CG1-CG2 3.68Å
442R94Very high93.6Very high131 Ų13141.2 Ų41.249%0.49421%0.205SC..EExtended strand (participates in β ladder)trans-117.6127.1170.1-174.5-179.3175.2178.2-2.9110.5T421 G444 T446 R447T421-R442 PolarHBondContact N-O 3.19Å; T421-R442 VanDerWaalsContact N-O 3.12Å; T421-R442 PolarHBondContact O-N 2.82Å; R442-G444 PolarHBondContact NE-O 3.31Å; R442-G444 VanDerWaalsContact NE-O 3.14Å; R442-T446 WeakPolarHBondContact CA-O 3.36Å; R442-R447 HydrophobicContact CG-CG 4.31Å
443L93.9Very high93.5Very high0 Ų039 Ų390%019%0.187CC..EExtended strand (participates in β ladder)trans-127.5104.8176.9-52.9175.3000106.7I375 L387 I393 Q397 T420 I441 S445 T446 L448I375-L443 HydrophobicContact CB-CD1 4.35Å; I375-L443 HydrophobicContact CG2-CD1 3.49Å; I375-L443 VanDerWaalsContact CG2-CD1 3.49Å; L387-L443 HydrophobicContact CD1-CD1 3.81Å; I393-L443 HydrophobicContact CD1-CB 3.93Å; I393-L443 WeakPolarHBondContact CD1-O 3.5Å; I393-L443 HydrophobicContact CG1-CB 4.21Å; Q397-L443 HydrophobicContact CG-CD2 4Å; T420-L443 HydrophobicContact CG2-CD2 3.62Å; I441-L443 HydrophobicContact CG2-CD2 3.95Å; I441-L443 HydrophobicContact CG2-CG 4.04Å; L443-S445 PolarHBondContact O-N 2.73Å; L443-T446 PolarHBondContact N-O 3Å; L443-T446 WeakPolarHBondContact O-CA 3.41Å; L443-T446 WeakPolarHBondContact O-CB 3.42Å; L443-T446 PolarHBondContact O-N 2.92Å; L443-L448 HydrophobicContact CD1-CD1 4.16Å
444G88.9Confident93Very high11 Ų1143 Ų4311%0.11321%0.206CC..THydrogen-bonded Turntrans56.4-121.7-175.600000113.6E392 R442 T446E392-G444 VanDerWaalsContact CB-CA 3.46Å; E392-G444 VanDerWaalsContact OE2-CA 3.24Å; E392-G444 WeakPolarHBondContact OE2-CA 3.43Å; R442-G444 PolarHBondContact NE-O 3.31Å; R442-G444 VanDerWaalsContact NE-O 3.14Å; G444-T446 VanDerWaalsContact C-N 3.29Å
445S89.9Confident92.1Very high21 Ų2139.5 Ų39.515%0.14719%0.193CC..THydrogen-bonded Turntrans-75.2-17.517586.70000113.7Q353 D390 E392 L443Q353-S445 PolarHBondContact N-OG 2.9Å; D390-S445 WeakPolarHBondContact OD2-CB 3.43Å; D390-S445 PolarHBondContact OD2-N 3.18Å; D390-S445 PolarHBondContact OD2-OG 2.82Å; E392-S445 PolarHBondContact OE2-N 3.3Å; L443-S445 PolarHBondContact O-N 2.73Å
446T93.1Very high91.3Very high0 Ų045.9 Ų45.90%023%0.227CC..EExtended strand (participates in β ladder)trans-94.3132.3-167.6-59.90000112.3V349 A351 S352 L387 D390 R442 L443 G444 L448V349-T446 HydrophobicContact CG1-CG2 4.47Å; A351-T446 CarbonylContact O-C 3.49Å; A351-T446 WeakPolarHBondContact O-CA 3.38Å; S352-T446 WeakPolarHBondContact CB-OG1 3.49Å; S352-T446 PolarHBondContact OG-OG1 2.91Å; L387-T446 HydrophobicContact CD1-CG2 4.2Å; L387-T446 HydrophobicContact CD2-CG2 4.19Å; D390-T446 PolarHBondContact OD2-OG1 3.31Å; R442-T446 WeakPolarHBondContact CA-O 3.36Å; L443-T446 PolarHBondContact N-O 3Å; L443-T446 WeakPolarHBondContact O-CA 3.41Å; L443-T446 WeakPolarHBondContact O-CB 3.42Å; L443-T446 PolarHBondContact O-N 2.92Å; G444-T446 VanDerWaalsContact C-N 3.29Å; T446-L448 HydrophobicContact CG2-CD2 3.85Å; T446-L448 HydrophobicContact CG2-CG 4.25Å
447R93.9Very high90.7Very high111 Ų11143.6 Ų43.642%0.41922%0.224SC..EExtended strand (participates in β ladder)trans-115.4121.5174.8-65.9179.466.6-172.80.5110.1L350 A351 I441 R442L350-R447 HydrophobicContact CB-CB 4.43Å; L350-R447 PolarHBondContact N-O 2.97Å; A351-R447 PolarHBondContact O-N 3.17Å; I441-R447 WeakPolarHBondContact O-CA 3.27Å; R442-R447 HydrophobicContact CG-CG 4.31Å
448L95.1Very high90.4Very high0 Ų044.1 Ų44.10%023%0.233CC..EExtended strand (participates in β ladder)trans-110.7126.2179.1-54.9177.4000109.8L347 M348 V349 I375 I440 I441 L443 T446L347-L448 HydrophobicContact CB-CD1 4.49Å; L347-L448 HydrophobicContact CD1-CD1 4.41Å; M348-L448 CarbonylContact O-C 3.54Å; M348-L448 VanDerWaalsContact O-CA 3.31Å; M348-L448 WeakPolarHBondContact O-CA 3.28Å; V349-L448 HydrophobicContact CB-CD2 4.39Å; V349-L448 HydrophobicContact CG2-CD2 3.72Å; I375-L448 HydrophobicContact CG2-CD1 4.43Å; I440-L448 CarbonylContact C-O 3.58Å; I440-L448 WeakPolarHBondContact CA-O 3.4Å; I441-L448 HydrophobicContact CB-CB 4.39Å; I441-L448 PolarHBondContact N-O 3.32Å; I441-L448 PolarHBondContact O-N 3.18Å; L443-L448 HydrophobicContact CD1-CD1 4.16Å; T446-L448 HydrophobicContact CG2-CD2 3.85Å; T446-L448 HydrophobicContact CG2-CG 4.25Å
449L94.8Very high90.1Very high13 Ų1344.2 Ų44.27%0.06823%0.228CC..EExtended strand (participates in β ladder)trans-87.4131.9166.7-17658.8000109.4L347 M348 L350 G438 I440 H451L347-L449 WeakPolarHBondContact CA-O 3.33Å; M348-L449 HydrophobicContact CE-CB 4.06Å; M348-L449 HydrophobicContact CE-CD2 3.71Å; M348-L449 HydrophobicContact CE-CG 4.25Å; M348-L449 PolarHBondContact N-O 2.79Å; M348-L449 PolarHBondContact O-N 3.09Å; L350-L449 HydrophobicContact CD1-CB 3.88Å; L350-L449 HydrophobicContact CD2-CB 4.07Å; L350-L449 HydrophobicContact CD2-CD2 4.21Å; L350-L449 HydrophobicContact CG-CB 3.82Å; G438-L449 WeakPolarHBondContact O-CD1 3.44Å; I440-L449 HydrophobicContact CG1-CD1 3.89Å; L449-H451 VanDerWaalsContact CD2-NE2 3.29Å; L449-H451 WeakPolarHBondContact CD2-NE2 3.29Å
450V96Very high89.5Confident0 Ų045.5 Ų45.50%025%0.245CC..EExtended strand (participates in β ladder)trans-98.2121.4-177.7-175.50000109.3V345 L347 L435 G438 D439 I441 I452V345-V450 HydrophobicContact CG1-CG1 3.86Å; L347-V450 HydrophobicContact CD2-CB 4.41Å; L347-V450 HydrophobicContact CD2-CG1 4.34Å; L347-V450 HydrophobicContact CD2-CG2 3.8Å; L435-V450 HydrophobicContact CD2-CG2 4.3Å; G438-V450 PolarHBondContact N-O 3.31Å; D439-V450 HydrophobicContact CB-CB 4.18Å; D439-V450 HydrophobicContact CB-CG2 4.18Å; D439-V450 WeakPolarHBondContact O-CB 3.38Å; D439-V450 VanDerWaalsContact O-CG2 3.3Å; D439-V450 WeakPolarHBondContact O-CG2 3.41Å; D439-V450 PolarHBondContact O-N 2.85Å; I441-V450 HydrophobicContact CD1-CG2 3.5Å; I441-V450 HydrophobicContact CG1-CG2 3.68Å; V450-I452 HydrophobicContact CG1-CD1 4.31Å; V450-I452 HydrophobicContact CG1-CG1 3.95Å
451H94Very high88.9Confident0 Ų048.3 Ų48.30%026%0.258CS..EExtended strand (participates in β ladder)trans-116.6120.6167.2-65.3-62.1000110R346 H437 L449 Q461 C462R346-H451 HydrophobicContact CB-CB 4.37Å; R346-H451 PolarHBondContact N-O 3.36Å; R346-H451 PolarHBondContact O-N 3.26Å; H437-H451 AromaticContact CD2-ND1 3.89Å; H437-H451 AromaticContact CE1-CG 3.81Å; H437-H451 AromaticContact CE1-ND1 3.13Å; H437-H451 PolarHBondContact CE1-ND1 2.96Å; H437-H451 AromaticContact ND1-ND1 3.91Å; H437-H451 AromaticContact NE2-CE1 3.85Å; H437-H451 AromaticContact NE2-ND1 3.07Å; H437-H451 PolarHBondContact NE2-ND1 3.23Å; L449-H451 VanDerWaalsContact CD2-NE2 3.29Å; L449-H451 WeakPolarHBondContact CD2-NE2 3.29Å; H451-Q461 PolarHBondContact CD2-O 3.38Å; H451-Q461 PolarHBondContact CE1-OE1 2.88Å; H451-Q461 VanDerWaalsContact NE2-CB 3.27Å; H451-Q461 WeakPolarHBondContact NE2-CB 3.39Å; H451-Q461 PolarHBondContact NE2-O 3.17Å; H451-C462 VanDerWaalsContact CB-SG 3.58Å
452I93.4Very high88.5Confident28 Ų2848.7 Ų48.714%0.14426%0.26CS..EExtended strand (participates in β ladder)trans-109.3131.9173.4-49.3-176.4000107.2P343 V345 Y409 L435 H437 V450P343-I452 HydrophobicContact CB-CG2 3.98Å; V345-I452 HydrophobicContact CG2-CD1 4.4Å; V345-I452 HydrophobicContact CG2-CG1 4.27Å; Y409-I452 HydrophobicContact CD2-CD1 4.25Å; Y409-I452 HydrophobicContact CD2-CG2 4.12Å; Y409-I452 HydrophobicContact CE2-CG2 4.37Å; L435-I452 HydrophobicContact CB-CD1 4.11Å; L435-I452 WeakPolarHBondContact O-CD1 3.5Å; H437-I452 HydrophobicContact CB-CB 4.45Å; H437-I452 PolarHBondContact ND1-N 3.43Å; H437-I452 PolarHBondContact ND1-O 3.37Å; V450-I452 HydrophobicContact CG1-CD1 4.31Å; V450-I452 HydrophobicContact CG1-CG1 3.95Å
453H88Confident88.1Confident19 Ų1946.1 Ų46.19%0.08826%0.256CS..EExtended strand (participates in β ladder)trans-142.6146.9-178.3-76.1-76.5000110.8P343 C344 R346 H437 E457 C459 C462P343-H453 WeakPolarHBondContact CA-O 3.5Å; P343-H453 WeakPolarHBondContact CB-O 3.37Å; C344-H453 PolarHBondContact N-O 3.01Å; R346-H453 PolarHBondContact NH1-CD2 3.17Å; H437-H453 AromaticContact CE1-CE1 3.47Å; H437-H453 PolarHBondContact CE1-CE1 2.85Å; H437-H453 VanDerWaalsContact CE1-CE1 3.47Å; H437-H453 AromaticContact CE1-NE2 3.26Å; H437-H453 PolarHBondContact CE1-NE2 3.15Å; H437-H453 VanDerWaalsContact CE1-NE2 3.26Å; H437-H453 AromaticContact ND1-CE1 3.87Å; H437-H453 AromaticContact ND1-NE2 3.73Å; H453-E457 HydrophobicContact CB-CB 4.12Å; H453-E457 WeakPolarHBondContact CB-O 3.04Å; H453-E457 VanDerWaalsContact CG-O 3.31Å; H453-C459 PolarHBondContact CE1-N 2.9Å; H453-C459 PolarHBondContact NE2-N 3.3Å; H453-C459 VanDerWaalsContact NE2-N 3.12Å; H453-C462 VanDerWaalsContact CD2-SG 3.6Å; H453-C462 PolarHBondContact NE2-SG 3.48Å; H453-C462 VanDerWaalsContact NE2-SG 3.36Å
454N83.2Confident87.7Confident111 Ų11147.8 Ų47.859%0.59427%0.267SS*.SBendtrans-84.6133.9177.5-68.128.4000109.8N456 E457N454-N456 PolarHBondContact O-N 2.72Å; N454-E457 PolarHBondContact O-N 2.65Å
455G76.2Confident87.5Confident21 Ų2152.4 Ų52.422%0.21629%0.289CS..THydrogen-bonded Turntrans52.7-124.9-177.800000113.6Y341Y341-G455 PolarHBondContact O-N 3.13Å
456N76.8Confident87.2Confident141 Ų14157 Ų5775%0.75431%0.308SS*.THydrogen-bonded Turntrans-947.6-173.3-65.5-5.5000113.8N454N454-N456 PolarHBondContact O-N 2.72Å
457E82.1Confident86.7Confident125 Ų12557.9 Ų57.958%0.58431%0.313SS*.  trans-68.2149.9-177.7-67-178.7172.900112.7R346 H453 N454R346-E457 VanDerWaalsContact CZ-O 3.3Å; R346-E457 PolarHBondContact NH1-O 3.31Å; R346-E457 PolarHBondContact NH2-O 3.49Å; H453-E457 HydrophobicContact CB-CB 4.12Å; H453-E457 WeakPolarHBondContact CB-O 3.04Å; H453-E457 VanDerWaalsContact CG-O 3.31Å; N454-E457 PolarHBondContact O-N 2.65Å
458T85.2Confident86.2Confident94 Ų9456.6 Ų56.658%0.57731%0.31SS*.  trans-146.1132.1178.1480000108.7R346 C462R346-T458 VanDerWaalsContact NH1-CG2 3.31Å; T458-C462 HydrophobicContact CG2-CB 4.08Å
459C86.7Confident85.6Confident38 Ų3859.2 Ų59.226%0.25733%0.332SS..  trans-80.5166.8162.366.30000110.4H453 Q461 C462H453-C459 PolarHBondContact CE1-N 2.9Å; H453-C459 PolarHBondContact NE2-N 3.3Å; H453-C459 VanDerWaalsContact NE2-N 3.12Å; C459-Q461 PolarHBondContact O-N 2.78Å; C459-C462 VanDerWaalsContact O-CB 3.32Å; C459-C462 WeakPolarHBondContact O-CB 3.18Å; C459-C462 PolarHBondContact O-N 3.14Å; C459-C462 VanDerWaalsContact SG-SG 3.65Å
460G82.6Confident85Confident44 Ų4460.7 Ų60.745%0.45435%0.346SS..G310 helixtrans-59.4-26.7175.500000113.4C462 D463G460-C462 PolarHBondContact O-N 2.84Å; G460-D463 PolarHBondContact O-N 2.77Å
461Q83.5Confident84.2Confident107 Ų10762.9 Ų62.950%0.536%0.357SS..G310 helixtrans-76.5-1.2173.6-62.4-178.5-21.900113.8M348 H451 C459 I467M348-Q461 HydrophobicContact CE-CB 4.48Å; M348-Q461 WeakPolarHBondContact CE-O 3.44Å; H451-Q461 PolarHBondContact CD2-O 3.38Å; H451-Q461 PolarHBondContact CE1-OE1 2.88Å; H451-Q461 VanDerWaalsContact NE2-CB 3.27Å; H451-Q461 WeakPolarHBondContact NE2-CB 3.39Å; H451-Q461 PolarHBondContact NE2-O 3.17Å; C459-Q461 PolarHBondContact O-N 2.78Å; Q461-I467 HydrophobicContact CB-CD1 3.82Å; Q461-I467 HydrophobicContact CG-CD1 4.14Å; Q461-I467 WeakPolarHBondContact O-CD1 3.37Å
462C86.9Confident83.5Confident8 Ų866.7 Ų66.75%0.05438%0.381CS..G310 helixtrans-83.2-10.6168.5-72.40000113.5R346 H451 H453 T458 C459 G460 P464R346-C462 PolarHBondContact NH1-SG 3.48Å; R346-C462 VanDerWaalsContact NH1-SG 3.42Å; H451-C462 VanDerWaalsContact CB-SG 3.58Å; H453-C462 VanDerWaalsContact CD2-SG 3.6Å; H453-C462 PolarHBondContact NE2-SG 3.48Å; H453-C462 VanDerWaalsContact NE2-SG 3.36Å; T458-C462 HydrophobicContact CG2-CB 4.08Å; C459-C462 VanDerWaalsContact O-CB 3.32Å; C459-C462 WeakPolarHBondContact O-CB 3.18Å; C459-C462 PolarHBondContact O-N 3.14Å; C459-C462 VanDerWaalsContact SG-SG 3.65Å; G460-C462 PolarHBondContact O-N 2.84Å; C462-P464 WeakPolarHBondContact O-CD 3.44Å
463D86.1Confident82.6Confident76 Ų7668 Ų6841%0.40639%0.392SS..  trans-85.7114.2-178.5-168.7-36.8000110.8G460 D465 E466 I467G460-D463 PolarHBondContact O-N 2.77Å; D463-D465 PolarHBondContact O-N 3.23Å; D463-D465 WeakPolarHBondContact OD1-CB 3.3Å; D463-D465 PolarHBondContact OD1-N 3.4Å; D463-E466 HydrophobicContact CB-CB 3.95Å; D463-E466 PolarHBondContact O-N 3.03Å; D463-E466 PolarHBondContact OD1-N 3.05Å; D463-I467 PolarHBondContact O-N 2.99Å
464P85.9Confident82Confident35 Ų3572.2 Ų72.223%0.22741%0.414CS..Hα-helixtrans-66-26-179.228.6-35.4000112.8G358 L360 C462 K468G358-P464 WeakPolarHBondContact O-CB 3.4Å; L360-P464 HydrophobicContact CB-CB 4.45Å; C462-P464 WeakPolarHBondContact O-CD 3.44Å; P464-K468 WeakPolarHBondContact O-CB 3.5Å; P464-K468 WeakPolarHBondContact O-CD 3.41Å; P464-K468 WeakPolarHBondContact O-CG 3.46Å; P464-K468 PolarHBondContact O-N 2.92Å
465D84.2Confident81.3Confident109 Ų10970.3 Ų70.358%0.58341%0.406SS*.Hα-helixtrans-82.3-34.9-179.4-71.7-9.7000111.3D463 I467 K468 A469D463-D465 PolarHBondContact O-N 3.23Å; D463-D465 WeakPolarHBondContact OD1-CB 3.3Å; D463-D465 PolarHBondContact OD1-N 3.4Å; D465-I467 VanDerWaalsContact C-N 3.31Å; D465-I467 PolarHBondContact O-N 2.88Å; D465-K468 IonicContact OD1-NZ 3.11Å; D465-K468 PolarHBondContact OD1-NZ 3.21Å; D465-A469 VanDerWaalsContact O-CB 3.3Å; D465-A469 WeakPolarHBondContact O-CB 3.47Å; D465-A469 PolarHBondContact O-N 2.85Å
466E83.7Confident80.7Confident117 Ų11774 Ų7455%0.54742%0.421SS..Hα-helixtrans-61-42.1170.5-173.2167178.900110.8D463 A469 A470D463-E466 HydrophobicContact CB-CB 3.95Å; D463-E466 PolarHBondContact O-N 3.03Å; D463-E466 PolarHBondContact OD1-N 3.05Å; E466-A469 PolarHBondContact O-N 2.87Å; E466-A470 WeakPolarHBondContact O-CB 3.42Å; E466-A470 PolarHBondContact O-N 2.85Å
467I82.2Confident80Confident18 Ų1871.1 Ų71.19%0.09241%0.408CS..Hα-helixtrans-80.6-33.2-178.1-80.1174.7000113.9M348 Q461 D463 D465 A469 A470 L471M348-I467 HydrophobicContact CE-CD1 3.27Å; M348-I467 HydrophobicContact SD-CB 4Å; M348-I467 HydrophobicContact SD-CD1 3.38Å; M348-I467 WeakPolarHBondContact SD-CD1 3.25Å; M348-I467 HydrophobicContact SD-CG1 4.25Å; M348-I467 HydrophobicContact SD-CG2 3.86Å; Q461-I467 HydrophobicContact CB-CD1 3.82Å; Q461-I467 HydrophobicContact CG-CD1 4.14Å; Q461-I467 WeakPolarHBondContact O-CD1 3.37Å; D463-I467 PolarHBondContact O-N 2.99Å; D465-I467 VanDerWaalsContact C-N 3.31Å; D465-I467 PolarHBondContact O-N 2.88Å; I467-A469 VanDerWaalsContact C-N 3.3Å; I467-A469 PolarHBondContact O-N 2.73Å; I467-A470 PolarHBondContact O-N 3.4Å; I467-L471 HydrophobicContact CG2-CD1 3.82Å; I467-L471 HydrophobicContact CG2-CG 4.26Å; I467-L471 WeakPolarHBondContact O-CB 3.41Å; I467-L471 VanDerWaalsContact O-CG 3.26Å; I467-L471 WeakPolarHBondContact O-CG 3.18Å; I467-L471 PolarHBondContact O-N 2.73Å
468K84.7Confident78.9Confident84 Ų8467.6 Ų67.637%0.36540%0.398SS..Hα-helixtrans-56.9-47.5165.3-75.3164.7-159.3161.10110.8G358 P464 D465 A470 L471 T472G358-K468 WeakPolarHBondContact O-CE 3.25Å; P464-K468 WeakPolarHBondContact O-CB 3.5Å; P464-K468 WeakPolarHBondContact O-CD 3.41Å; P464-K468 WeakPolarHBondContact O-CG 3.46Å; P464-K468 PolarHBondContact O-N 2.92Å; D465-K468 IonicContact OD1-NZ 3.11Å; D465-K468 PolarHBondContact OD1-NZ 3.21Å; K468-A470 PolarHBondContact O-N 2.96Å; K468-L471 PolarHBondContact O-N 2.89Å; K468-T472 WeakPolarHBondContact O-CG2 3.2Å; K468-T472 PolarHBondContact O-N 2.84Å; K468-T472 PolarHBondContact O-OG1 3.28Å; K468-T472 VanDerWaalsContact O-OG1 3.07Å
469A82.5Confident77.6Confident56 Ų5668.8 Ų68.846%0.46340%0.397SS..Hα-helixtrans-62.7-40.2178.900000112.6D465 E466 I467 T472 S473D465-A469 VanDerWaalsContact O-CB 3.3Å; D465-A469 WeakPolarHBondContact O-CB 3.47Å; D465-A469 PolarHBondContact O-N 2.85Å; E466-A469 PolarHBondContact O-N 2.87Å; I467-A469 VanDerWaalsContact C-N 3.3Å; I467-A469 PolarHBondContact O-N 2.73Å; A469-T472 WeakPolarHBondContact CA-OG1 3.2Å; A469-T472 PolarHBondContact O-OG1 2.6Å; A469-S473 WeakPolarHBondContact O-CB 3.48Å; A469-S473 PolarHBondContact O-N 2.84Å; A469-S473 VanDerWaalsContact O-N 3.09Å; A469-S473 PolarHBondContact O-OG 3.21Å
470A81Confident76.1Confident43 Ų4371.4 Ų71.436%0.35541%0.412SS..Hα-helixtrans-62.5-49.4174.600000111.6E466 I467 K468 S473 I474E466-A470 WeakPolarHBondContact O-CB 3.42Å; E466-A470 PolarHBondContact O-N 2.85Å; I467-A470 PolarHBondContact O-N 3.4Å; K468-A470 PolarHBondContact O-N 2.96Å; A470-S473 PolarHBondContact O-N 2.89Å; A470-S473 PolarHBondContact O-OG 2.83Å; A470-I474 WeakPolarHBondContact O-CG1 3.44Å; A470-I474 PolarHBondContact O-N 3.17Å
471L78.6Confident75Confident46 Ų4673.6 Ų73.624%0.24141%0.412CS..Hα-helixtrans-64.3-43.4-179.6-68.4171.8000112P357 I467 K468 S473 I474 V475P357-L471 HydrophobicContact CB-CD1 3.79Å; I467-L471 HydrophobicContact CG2-CD1 3.82Å; I467-L471 HydrophobicContact CG2-CG 4.26Å; I467-L471 WeakPolarHBondContact O-CB 3.41Å; I467-L471 VanDerWaalsContact O-CG 3.26Å; I467-L471 WeakPolarHBondContact O-CG 3.18Å; I467-L471 PolarHBondContact O-N 2.73Å; K468-L471 PolarHBondContact O-N 2.89Å; L471-S473 VanDerWaalsContact C-N 3.29Å; L471-S473 PolarHBondContact O-N 2.91Å; L471-I474 PolarHBondContact O-N 2.62Å; L471-I474 VanDerWaalsContact O-N 3.13Å; L471-V475 WeakPolarHBondContact O-CG2 3.38Å; L471-V475 PolarHBondContact O-N 3.2Å; L471-V475 VanDerWaalsContact O-N 3.08Å
472T79.2Confident73.6Confident81 Ų8174 Ų7450%0.49742%0.418SS..Hα-helixtrans-59.4-40.6173.550.50000111.8K468 A469 I474 V475 D476K468-T472 WeakPolarHBondContact O-CG2 3.2Å; K468-T472 PolarHBondContact O-N 2.84Å; K468-T472 PolarHBondContact O-OG1 3.28Å; K468-T472 VanDerWaalsContact O-OG1 3.07Å; A469-T472 WeakPolarHBondContact CA-OG1 3.2Å; A469-T472 PolarHBondContact O-OG1 2.6Å; T472-I474 PolarHBondContact O-N 2.91Å; T472-V475 PolarHBondContact O-N 2.99Å; T472-V475 VanDerWaalsContact O-N 3.15Å; T472-D476 VanDerWaalsContact O-CG 3.31Å; T472-D476 PolarHBondContact O-N 3.17Å
473S75.9Confident72.2Confident54 Ų5478.6 Ų78.638%0.37845%0.45SS..Hα-helixtrans-66.8-23.517976.70000113.9A469 A470 L471 V477A469-S473 WeakPolarHBondContact O-CB 3.48Å; A469-S473 PolarHBondContact O-N 2.84Å; A469-S473 VanDerWaalsContact O-N 3.09Å; A469-S473 PolarHBondContact O-OG 3.21Å; A470-S473 PolarHBondContact O-N 2.89Å; A470-S473 PolarHBondContact O-OG 2.83Å; L471-S473 VanDerWaalsContact C-N 3.29Å; L471-S473 PolarHBondContact O-N 2.91Å; S473-V477 VanDerWaalsContact O-CG2 3.27Å; S473-V477 WeakPolarHBondContact O-CG2 3.45Å
474I74.6Confident70.5Confident109 Ų10977.9 Ų77.956%0.55946%0.455SS*.Hα-helixtrans-79-40.5173.4-65.8165000110.2A470 L471 T472 V477 S478A470-I474 WeakPolarHBondContact O-CG1 3.44Å; A470-I474 PolarHBondContact O-N 3.17Å; L471-I474 PolarHBondContact O-N 2.62Å; L471-I474 VanDerWaalsContact O-N 3.13Å; T472-I474 PolarHBondContact O-N 2.91Å; I474-V477 PolarHBondContact O-N 3Å; I474-S478 PolarHBondContact O-N 3.24Å
475V69.2Low68.7Low70 Ų7082.2 Ų82.242%0.42448%0.476SS..Hα-helixtrans-61.4-49.5176.4176.40000110.7L471 T472 V477 S478 E479L471-V475 WeakPolarHBondContact O-CG2 3.38Å; L471-V475 PolarHBondContact O-N 3.2Å; L471-V475 VanDerWaalsContact O-N 3.08Å; T472-V475 PolarHBondContact O-N 2.99Å; T472-V475 VanDerWaalsContact O-N 3.15Å; V475-V477 PolarHBondContact O-N 3.28Å; V475-S478 WeakPolarHBondContact O-CA 3.31Å; V475-S478 PolarHBondContact O-N 2.93Å; V475-S478 PolarHBondContact O-OG 3.16Å; V475-E479 HydrophobicContact CG1-CG 4.33Å; V475-E479 PolarHBondContact O-N 3.27Å
476D62.7Low67Low99 Ų9985.4 Ų85.453%0.52949%0.487SS..Hα-helixtrans-55.6-38178.1-65.8-22.1000112.6T472 T480T472-D476 VanDerWaalsContact O-CG 3.31Å; T472-D476 PolarHBondContact O-N 3.17Å; D476-T480 WeakPolarHBondContact O-CG2 3.37Å; D476-T480 PolarHBondContact O-N 2.84Å; D476-T480 PolarHBondContact O-OG1 3.02Å
477V62.8Low65.1Low80 Ų8088.6 Ų88.649%0.48550%0.499SS..Hα-helixtrans-71.3-39.4175.6171.60000111.2S473 I474 V475 T480 I481S473-V477 VanDerWaalsContact O-CG2 3.27Å; S473-V477 WeakPolarHBondContact O-CG2 3.45Å; I474-V477 PolarHBondContact O-N 3Å; V475-V477 PolarHBondContact O-N 3.28Å; V477-T480 WeakPolarHBondContact CA-OG1 3.38Å; V477-T480 PolarHBondContact O-OG1 2.89Å; V477-I481 HydrophobicContact CG1-CD1 3.76Å; V477-I481 HydrophobicContact CG1-CG1 4.49Å; V477-I481 WeakPolarHBondContact O-CD1 3.29Å; V477-I481 VanDerWaalsContact O-CG1 3.25Å; V477-I481 WeakPolarHBondContact O-CG1 3.47Å; V477-I481 PolarHBondContact O-N 2.76Å
478S59.1Low63Low52 Ų5295 Ų9536%0.36453%0.534SS..Hα-helixtrans-67.5-38.7177.574.80000112.9I474 V475 N482I474-S478 PolarHBondContact O-N 3.24Å; V475-S478 WeakPolarHBondContact O-CA 3.31Å; V475-S478 PolarHBondContact O-N 2.93Å; V475-S478 PolarHBondContact O-OG 3.16Å; S478-N482 WeakPolarHBondContact O-CB 3.45Å; S478-N482 VanDerWaalsContact O-CG 3.23Å; S478-N482 PolarHBondContact O-N 3.28Å; S478-N482 PolarHBondContact O-ND2 3.06Å; S478-N482 VanDerWaalsContact O-ND2 3.17Å
479E57.6Low60.6Low119 Ų11997.4 Ų97.456%0.55656%0.555SS**Hα-helixtrans-69-37.4176.9-69.8-170.6177.500112.2V475 S483V475-E479 HydrophobicContact CG1-CG 4.33Å; V475-E479 PolarHBondContact O-N 3.27Å; E479-S483 VanDerWaalsContact O-CB 3.28Å; E479-S483 WeakPolarHBondContact O-CB 3.49Å; E479-S483 PolarHBondContact O-N 3.45Å; E479-S483 PolarHBondContact O-OG 3.47Å
480T55.9Low58.6Low92 Ų92103.2 Ų103.256%0.56457%0.573SS**Hα-helixtrans-69.9-38.6175.744.70000112.7D476 V477 A484D476-T480 WeakPolarHBondContact O-CG2 3.37Å; D476-T480 PolarHBondContact O-N 2.84Å; D476-T480 PolarHBondContact O-OG1 3.02Å; V477-T480 WeakPolarHBondContact CA-OG1 3.38Å; V477-T480 PolarHBondContact O-OG1 2.89Å; T480-A484 WeakPolarHBondContact O-CB 3.24Å; T480-A484 PolarHBondContact O-N 2.59Å; T480-A484 VanDerWaalsContact O-N 3.15Å
481I58.4Low56.6Low90 Ų90108.6 Ų108.646%0.46260%0.596SS.*Hα-helixtrans-63.4-48.3172.4-69.4166.3000110.8V477 S483 A484 N485V477-I481 HydrophobicContact CG1-CD1 3.76Å; V477-I481 HydrophobicContact CG1-CG1 4.49Å; V477-I481 WeakPolarHBondContact O-CD1 3.29Å; V477-I481 VanDerWaalsContact O-CG1 3.25Å; V477-I481 WeakPolarHBondContact O-CG1 3.47Å; V477-I481 PolarHBondContact O-N 2.76Å; I481-S483 VanDerWaalsContact C-N 3.3Å; I481-S483 PolarHBondContact O-N 3.39Å; I481-A484 PolarHBondContact O-N 3.21Å; I481-N485 PolarHBondContact O-N 3.42Å; I481-N485 PolarHBondContact O-ND2 3.14Å
482N55Low54.8Low117 Ų117114.8 Ų114.863%0.62663%0.628SS**Hα-helixtrans-66.5-31.3-178.4-71.2-26.3000112.9S478S478-N482 WeakPolarHBondContact O-CB 3.45Å; S478-N482 VanDerWaalsContact O-CG 3.23Å; S478-N482 PolarHBondContact O-N 3.28Å; S478-N482 PolarHBondContact O-ND2 3.06Å; S478-N482 VanDerWaalsContact O-ND2 3.17Å
483S56.6Low52.9Low103 Ų103117.5 Ų117.572%0.7265%0.645SS**Hα-helixtrans-76.1-23.7175-58.30000113.7E479 I481E479-S483 VanDerWaalsContact O-CB 3.28Å; E479-S483 WeakPolarHBondContact O-CB 3.49Å; E479-S483 PolarHBondContact O-N 3.45Å; E479-S483 PolarHBondContact O-OG 3.47Å; I481-S483 VanDerWaalsContact C-N 3.3Å; I481-S483 PolarHBondContact O-N 3.39Å
484A50.8Low51.1Low62 Ų62118.3 Ų118.351%0.51266%0.661SS.*Hα-helixtrans-81.5-24.8-179.500000113.6T480 I481 H486 K487T480-A484 WeakPolarHBondContact O-CB 3.24Å; T480-A484 PolarHBondContact O-N 2.59Å; T480-A484 VanDerWaalsContact O-N 3.15Å; I481-A484 PolarHBondContact O-N 3.21Å; A484-H486 PolarHBondContact O-N 3.24Å; A484-K487 PolarHBondContact O-N 2.86Å
485N48.2Very low49.5Very low125 Ų125119.4 Ų119.467%0.66867%0.674SS**THydrogen-bonded Turntrans-65.86.8-171.4-80.1-23.6000116.5I481I481-N485 PolarHBondContact O-N 3.42Å; I481-N485 PolarHBondContact O-ND2 3.14Å
486H48.1Very low48.4Very low177 Ų177123.2 Ų123.282%0.81969%0.69SS**THydrogen-bonded Turntrans-106.4-4.1178.6-132.4-50.7000115.6A484A484-H486 PolarHBondContact O-N 3.24Å
487K43.5Very low47.5Very low183 Ų183122.7 Ų122.780%0.79669%0.692SS**SBendtrans-145.5116.6174-66.6-172.7-179176.70112.8A484A484-K487 PolarHBondContact O-N 2.86Å
488N37.9Very low46.5Very low154 Ų154123.3 Ų123.382%0.82470%0.696SS**  trans61.994166-60.79.1000116.6
489T35.1Very low46.4Very low133 Ų133125.9 Ų125.982%0.81671%0.714SS**  trans-43.8161141.631.10000112.6
490E40.3Very low46.4Very low178 Ų178124.3 Ų124.383%0.83272%0.716SS**SBendtrans79.364.5-176.7-53.8178.4-15300115.5
491N39.2Very low46.8Very low157 Ų157123.3 Ų123.384%0.8471%0.713SS**  trans174.178.5138.2-90.4-48.6000110
492L40.7Very low47.6Very low176 Ų176125.6 Ų125.692%0.92172%0.719SS**  trans-119.954.8-178.4-139.379.7000112.9
493T38.5Very low48.3Very low137 Ų137122.2 Ų122.284%0.8470%0.701SS**  trans-135106.7172.838.30000110.5
494G39.5Very low49.3Very low71 Ų71119.9 Ų119.973%0.73269%0.689SS**  trans105.2133.8-173.300000111.4
495T40.6Very low50.7Low133 Ų133121.8 Ų121.882%0.81669%0.687SS**  cis-147.5118.633-55.30000111
496I45.7Very low52.4Low150 Ų150122.4 Ų122.477%0.76968%0.68SS**  trans-67.2127.8165.8-61.3173.2000107.3T498I496-T498 PolarHBondContact O-N 2.9Å
497P44.7Very low54.2Low87 Ų87121.4 Ų121.457%0.56567%0.669SS**  trans-66.4101.9-179.426.1-33.6000110
498T42Very low56.1Low94 Ų94115.5 Ų115.558%0.57765%0.654SS**  trans-59.5147.8178.762.40000110.8I496 S500 S501I496-T498 PolarHBondContact O-N 2.9Å; T498-S500 PolarHBondContact O-N 2.82Å; T498-S501 PolarHBondContact O-N 3.12Å
499S56.3Low58.4Low106 Ų106113.7 Ų113.774%0.74164%0.639SS**Hα-helixtrans-51-30-176.652.80000114S501 K502 D503S499-S501 VanDerWaalsContact C-N 3.27Å; S499-S501 PolarHBondContact O-N 2.85Å; S499-K502 PolarHBondContact O-N 3.12Å; S499-D503 PolarHBondContact O-N 3.18Å; S499-D503 VanDerWaalsContact O-N 3.08Å
500S57.2Low60.8Low86 Ų86110.8 Ų110.860%0.60162%0.618SS**Hα-helixtrans-48.9-42.2171.8-172.60000113.8T498 A504T498-S500 PolarHBondContact O-N 2.82Å; S500-A504 PolarHBondContact O-N 3.47Å
501S64.1Low63Low70 Ų70104.1 Ų104.149%0.4959%0.588SS.*Hα-helixtrans-70.6-49.5-176.3-1690000112T498 S499 D503 A504 E505T498-S501 PolarHBondContact O-N 3.12Å; S499-S501 VanDerWaalsContact C-N 3.27Å; S499-S501 PolarHBondContact O-N 2.85Å; S501-D503 PolarHBondContact O-N 3.47Å; S501-A504 WeakPolarHBondContact O-CB 3.42Å; S501-A504 PolarHBondContact O-N 3.36Å; S501-A504 VanDerWaalsContact O-N 3.15Å; S501-E505 PolarHBondContact O-N 3.28Å
502K74.8Confident65.2Low138 Ų138103.1 Ų103.160%0.658%0.579SS**Hα-helixtrans-59.2-37.4175.7-67.8-170.9177.1-173.30111.6S499 E505 R506S499-K502 PolarHBondContact O-N 3.12Å; K502-E505 PolarHBondContact O-N 3.14Å; K502-R506 VanDerWaalsContact O-CB 3.3Å; K502-R506 WeakPolarHBondContact O-CB 3.32Å; K502-R506 PolarHBondContact O-N 3.07Å
503D70Confident67.2Low46 Ų4698.8 Ų98.825%0.24656%0.555CS.*Hα-helixtrans-73.7-29.1-179.9-149.728.8000112.8S499 S501 R506 R507S499-D503 PolarHBondContact O-N 3.18Å; S499-D503 VanDerWaalsContact O-N 3.08Å; S501-D503 PolarHBondContact O-N 3.47Å; D503-R506 IonicContact OD1-CZ 2.63Å; D503-R506 IonicContact OD1-NE 2.61Å; D503-R506 PolarHBondContact OD1-NE 3.13Å; D503-R506 IonicContact OD1-NH2 2.8Å; D503-R506 PolarHBondContact OD1-NH2 3.26Å; D503-R506 IonicContact OD2-NH2 3.68Å; D503-R507 WeakPolarHBondContact O-CB 3.15Å; D503-R507 WeakPolarHBondContact O-CD 3.45Å; D503-R507 WeakPolarHBondContact O-CG 3.35Å; D503-R507 PolarHBondContact O-N 3.22Å; D503-R507 IonicContact OD2-CZ 2.64Å; D503-R507 IonicContact OD2-NE 2.85Å; D503-R507 IonicContact OD2-NH2 3.35Å; D503-R507 PolarHBondContact OD2-NH2 3.09Å
504A78.3Confident69.5Low55 Ų5596.6 Ų96.646%0.45553%0.534SS..Hα-helixtrans-67.8-44.5169.700000111.9S500 S501 R507 A508S500-A504 PolarHBondContact O-N 3.47Å; S501-A504 WeakPolarHBondContact O-CB 3.42Å; S501-A504 PolarHBondContact O-N 3.36Å; S501-A504 VanDerWaalsContact O-N 3.15Å; A504-R507 PolarHBondContact O-N 3.47Å; A504-A508 PolarHBondContact O-N 2.97Å
505E80Confident71.6Confident101 Ų10199.5 Ų99.547%0.47253%0.527SS..Hα-helixtrans-65.3-42.6177-160.1-163.7150.100111.9S501 K502 R507 A508 K509S501-E505 PolarHBondContact O-N 3.28Å; K502-E505 PolarHBondContact O-N 3.14Å; E505-R507 VanDerWaalsContact C-N 3.31Å; E505-R507 PolarHBondContact O-N 2.82Å; E505-A508 WeakPolarHBondContact O-CB 3.49Å; E505-A508 PolarHBondContact O-N 3.39Å; E505-A508 VanDerWaalsContact O-N 3.11Å; E505-K509 PolarHBondContact O-N 3.39Å; E505-K509 WeakPolarHBondContact OE1-CE 2.95Å; E505-K509 IonicContact OE1-NZ 3.57Å; E505-K509 PolarHBondContact OE1-NZ 2.97Å
506R84.3Confident73.7Confident139 Ų139101 Ų10153%0.52552%0.522SS..Hα-helixtrans-57.6-43.1172.4-172.3-178.871.4109.5-5.1111.6K502 D503 L510K502-R506 VanDerWaalsContact O-CB 3.3Å; K502-R506 WeakPolarHBondContact O-CB 3.32Å; K502-R506 PolarHBondContact O-N 3.07Å; D503-R506 IonicContact OD1-CZ 2.63Å; D503-R506 IonicContact OD1-NE 2.61Å; D503-R506 PolarHBondContact OD1-NE 3.13Å; D503-R506 IonicContact OD1-NH2 2.8Å; D503-R506 PolarHBondContact OD1-NH2 3.26Å; D503-R506 IonicContact OD2-NH2 3.68Å; R506-L510 HydrophobicContact CG-CD1 4.3Å; R506-L510 WeakPolarHBondContact O-CB 3.46Å; R506-L510 VanDerWaalsContact O-CG 3.28Å; R506-L510 WeakPolarHBondContact O-CG 3.33Å; R506-L510 PolarHBondContact O-N 3.06Å
507R84.7Confident75.6Confident155 Ų155101.8 Ų101.859%0.58552%0.516SS*.Hα-helixtrans-64.9-38.4174.8-73.7166.4-167.5165.66.2112D503 A504 E505 D511D503-R507 WeakPolarHBondContact O-CB 3.15Å; D503-R507 WeakPolarHBondContact O-CD 3.45Å; D503-R507 WeakPolarHBondContact O-CG 3.35Å; D503-R507 PolarHBondContact O-N 3.22Å; D503-R507 IonicContact OD2-CZ 2.64Å; D503-R507 IonicContact OD2-NE 2.85Å; D503-R507 IonicContact OD2-NH2 3.35Å; D503-R507 PolarHBondContact OD2-NH2 3.09Å; A504-R507 PolarHBondContact O-N 3.47Å; E505-R507 VanDerWaalsContact C-N 3.31Å; E505-R507 PolarHBondContact O-N 2.82Å; R507-D511 WeakPolarHBondContact O-CB 3.48Å; R507-D511 PolarHBondContact O-N 3.28Å
508A85.2Confident77.2Confident60 Ų6099.4 Ų99.450%0.49651%0.507SS..Hα-helixtrans-65-49.1176.100000112.1A504 E505 L510 D511 E512A504-A508 PolarHBondContact O-N 2.97Å; E505-A508 WeakPolarHBondContact O-CB 3.49Å; E505-A508 PolarHBondContact O-N 3.39Å; E505-A508 VanDerWaalsContact O-N 3.11Å; A508-L510 PolarHBondContact O-N 3.35Å; A508-D511 WeakPolarHBondContact O-CA 3.37Å; A508-D511 WeakPolarHBondContact O-CB 3.39Å; A508-D511 PolarHBondContact O-N 2.9Å; A508-E512 PolarHBondContact O-N 3.26Å
509K85.9Confident78.7Confident116 Ų116101 Ų10150%0.50451%0.512SS..Hα-helixtrans-59.5-42.5174.9-74.9172.6170.7168.10111.9E505 D511 E512 I513E505-K509 PolarHBondContact O-N 3.39Å; E505-K509 WeakPolarHBondContact OE1-CE 2.95Å; E505-K509 IonicContact OE1-NZ 3.57Å; E505-K509 PolarHBondContact OE1-NZ 2.97Å; K509-D511 VanDerWaalsContact C-N 3.31Å; K509-D511 PolarHBondContact O-N 3.32Å; K509-E512 PolarHBondContact O-N 2.68Å; K509-I513 VanDerWaalsContact O-CG1 3.31Å; K509-I513 WeakPolarHBondContact O-CG1 3.29Å; K509-I513 PolarHBondContact O-N 3.49Å
510L85.1Confident79.4Confident72 Ų72100.9 Ų100.938%0.37750%0.498SS..Hα-helixtrans-63.6-33.9172.7-75.9173000112.9R506 A508 K514R506-L510 HydrophobicContact CG-CD1 4.3Å; R506-L510 WeakPolarHBondContact O-CB 3.46Å; R506-L510 VanDerWaalsContact O-CG 3.28Å; R506-L510 WeakPolarHBondContact O-CG 3.33Å; R506-L510 PolarHBondContact O-N 3.06Å; A508-L510 PolarHBondContact O-N 3.35Å; L510-K514 WeakPolarHBondContact O-CB 3.4Å; L510-K514 WeakPolarHBondContact O-CG 3.35Å; L510-K514 PolarHBondContact O-N 3.07Å
511D86Confident79.4Confident38 Ų38104.6 Ų104.620%0.20350%0.503CS..Hα-helixtrans-72.9-34.8176.2-135.856.1000112.5R507 A508 K509 K514 K515 K520R507-D511 WeakPolarHBondContact O-CB 3.48Å; R507-D511 PolarHBondContact O-N 3.28Å; A508-D511 WeakPolarHBondContact O-CA 3.37Å; A508-D511 WeakPolarHBondContact O-CB 3.39Å; A508-D511 PolarHBondContact O-N 2.9Å; K509-D511 VanDerWaalsContact C-N 3.31Å; K509-D511 PolarHBondContact O-N 3.32Å; D511-K514 PolarHBondContact O-N 2.93Å; D511-K515 WeakPolarHBondContact O-CB 3.33Å; D511-K515 WeakPolarHBondContact O-CD 3.32Å; D511-K515 VanDerWaalsContact O-CG 3.22Å; D511-K515 WeakPolarHBondContact O-CG 3.32Å; D511-K515 PolarHBondContact O-N 3.34Å; D511-K515 WeakPolarHBondContact OD2-CE 3.43Å; D511-K515 IonicContact OD2-NZ 2.83Å; D511-K520 VanDerWaalsContact OD1-CD 3.28Å; D511-K520 WeakPolarHBondContact OD1-CD 3.11Å; D511-K520 VanDerWaalsContact OD1-CE 3.25Å; D511-K520 WeakPolarHBondContact OD1-CE 3.16Å; D511-K520 IonicContact OD1-NZ 3.32Å; D511-K520 PolarHBondContact OD1-NZ 2.92Å; D511-K520 IonicContact OD2-NZ 3.6Å; D511-K520 PolarHBondContact OD2-NZ 3.03Å
512E86.2Confident79Confident136 Ų136105.1 Ų105.164%0.63651%0.505SS*.Hα-helixtrans-65.5-46.6172.3-174.1172-165.600111.6A508 K509 K514 K515 K516A508-E512 PolarHBondContact O-N 3.26Å; K509-E512 PolarHBondContact O-N 2.68Å; E512-K514 VanDerWaalsContact C-N 3.34Å; E512-K514 PolarHBondContact O-N 3.13Å; E512-K515 WeakPolarHBondContact O-CB 3.31Å; E512-K515 PolarHBondContact O-N 3.27Å; E512-K515 VanDerWaalsContact O-N 3.14Å; E512-K516 WeakPolarHBondContact O-CB 3.22Å; E512-K516 PolarHBondContact O-N 3.03Å
513I82.7Confident78.2Confident84 Ų84111.1 Ų111.143%0.43152%0.524SS..Hα-helixtrans-57.8-46.4172.3-69.5167.4000110.4K509 K515 K516 Y517K509-I513 VanDerWaalsContact O-CG1 3.31Å; K509-I513 WeakPolarHBondContact O-CG1 3.29Å; K509-I513 PolarHBondContact O-N 3.49Å; I513-K515 VanDerWaalsContact C-N 3.3Å; I513-K515 PolarHBondContact O-N 3.42Å; I513-K516 PolarHBondContact O-N 3.15Å; I513-Y517 HydrophobicContact CG2-CD2 3.78Å; I513-Y517 HydrophobicContact CG2-CE2 3.99Å; I513-Y517 VanDerWaalsContact O-CD2 3.31Å; I513-Y517 WeakPolarHBondContact O-CD2 3.1Å; I513-Y517 PolarHBondContact O-N 2.8Å
514K85.9Confident77.6Confident91 Ų91115.5 Ų115.540%0.39655%0.546SS..Hα-helixtrans-64.1-30.2176.8-75.3170.7-176.91790113.4L510 D511 E512 G518 L519 K520L510-K514 WeakPolarHBondContact O-CB 3.4Å; L510-K514 WeakPolarHBondContact O-CG 3.35Å; L510-K514 PolarHBondContact O-N 3.07Å; D511-K514 PolarHBondContact O-N 2.93Å; E512-K514 VanDerWaalsContact C-N 3.34Å; E512-K514 PolarHBondContact O-N 3.13Å; K514-G518 CarbonylContact O-C 3.56Å; K514-G518 PolarHBondContact O-N 2.86Å; K514-L519 HydrophobicContact CB-CB 4.2Å; K514-L519 HydrophobicContact CG-CB 4.25Å; K514-L519 HydrophobicContact CG-CD1 4.41Å; K514-L519 PolarHBondContact O-N 2.86Å; K514-K520 HydrophobicContact CB-CB 4.35Å; K514-K520 PolarHBondContact O-N 2.75Å
515K84Confident76.3Confident133 Ų133123 Ų12358%0.57856%0.562SS**Hα-helixtrans-73-46171.3-72.7162.6-169.8166.60111.1D511 E512 I513 Y517 G518D511-K515 WeakPolarHBondContact O-CB 3.33Å; D511-K515 WeakPolarHBondContact O-CD 3.32Å; D511-K515 VanDerWaalsContact O-CG 3.22Å; D511-K515 WeakPolarHBondContact O-CG 3.32Å; D511-K515 PolarHBondContact O-N 3.34Å; D511-K515 WeakPolarHBondContact OD2-CE 3.43Å; D511-K515 IonicContact OD2-NZ 2.83Å; E512-K515 WeakPolarHBondContact O-CB 3.31Å; E512-K515 PolarHBondContact O-N 3.27Å; E512-K515 VanDerWaalsContact O-N 3.14Å; I513-K515 VanDerWaalsContact C-N 3.3Å; I513-K515 PolarHBondContact O-N 3.42Å; K515-Y517 VanDerWaalsContact C-N 3.31Å; K515-Y517 PolarHBondContact O-N 3.46Å; K515-G518 PolarHBondContact O-N 3.25Å; K515-G518 VanDerWaalsContact O-N 3.1Å
516K84.8Confident75.1Confident164 Ų164123.1 Ų123.171%0.71357%0.572SS**Hα-helixtrans-57.4-41179-174.8176.4178.9178.50112.3E512 I513E512-K516 WeakPolarHBondContact O-CB 3.22Å; E512-K516 PolarHBondContact O-N 3.03Å; I513-K516 PolarHBondContact O-N 3.15Å
517Y85.7Confident73.7Confident167 Ų167125.4 Ų125.466%0.65559%0.589SS**THydrogen-bonded Turntrans-95.112.8177.7-64.5-69.8000114.5I513 K515 L519I513-Y517 HydrophobicContact CG2-CD2 3.78Å; I513-Y517 HydrophobicContact CG2-CE2 3.99Å; I513-Y517 VanDerWaalsContact O-CD2 3.31Å; I513-Y517 WeakPolarHBondContact O-CD2 3.1Å; I513-Y517 PolarHBondContact O-N 2.8Å; K515-Y517 VanDerWaalsContact C-N 3.31Å; K515-Y517 PolarHBondContact O-N 3.46Å; Y517-L519 PolarHBondContact O-N 2.97Å; Y517-L519 VanDerWaalsContact O-N 3.11Å
518G77.1Confident72.3Confident36 Ų36122 Ų12237%0.37159%0.594SS.*THydrogen-bonded Turntrans68.87.3173.700000116.3K514 K515 K520K514-G518 CarbonylContact O-C 3.56Å; K514-G518 PolarHBondContact O-N 2.86Å; K515-G518 PolarHBondContact O-N 3.25Å; K515-G518 VanDerWaalsContact O-N 3.1Å; G518-K520 VanDerWaalsContact C-N 3.25Å; G518-K520 PolarHBondContact O-N 2.62Å
519L74.8Confident71.1Confident128 Ų128129.3 Ų129.367%0.6762%0.615SS**  trans-70.4-19.6178.9-64171000113K514 Y517K514-L519 HydrophobicContact CB-CB 4.2Å; K514-L519 HydrophobicContact CG-CB 4.25Å; K514-L519 HydrophobicContact CG-CD1 4.41Å; K514-L519 PolarHBondContact O-N 2.86Å; Y517-L519 PolarHBondContact O-N 2.97Å; Y517-L519 VanDerWaalsContact O-N 3.11Å
520K69.6Low69.6Low104 Ų104128.3 Ų128.345%0.45262%0.618SS.*SBendtrans-110100.9167.8-112.2-173.9170.3-178.50109.9D511 K514 G518 P522D511-K520 VanDerWaalsContact OD1-CD 3.28Å; D511-K520 WeakPolarHBondContact OD1-CD 3.11Å; D511-K520 VanDerWaalsContact OD1-CE 3.25Å; D511-K520 WeakPolarHBondContact OD1-CE 3.16Å; D511-K520 IonicContact OD1-NZ 3.32Å; D511-K520 PolarHBondContact OD1-NZ 2.92Å; D511-K520 IonicContact OD2-NZ 3.6Å; D511-K520 PolarHBondContact OD2-NZ 3.03Å; K514-K520 HydrophobicContact CB-CB 4.35Å; K514-K520 PolarHBondContact O-N 2.75Å; G518-K520 VanDerWaalsContact C-N 3.25Å; G518-K520 PolarHBondContact O-N 2.62Å; K520-P522 VanDerWaalsContact O-CD 3.29Å; K520-P522 WeakPolarHBondContact O-CD 3.3Å
521F58.1Low68.2Low163 Ų163131.3 Ų131.372%0.71564%0.635SS**  trans-74.1118174.8-59.2-78.1000111.5
522P55.1Low67.1Low81 Ų81140.2 Ų140.253%0.52667%0.671SS.*  trans-66.6152.3150.70.817.8000107.8K520 I524K520-P522 VanDerWaalsContact O-CD 3.29Å; K520-P522 WeakPolarHBondContact O-CD 3.3Å; P522-I524 PolarHBondContact O-N 2.65Å
523R58.5Low66.6Low264 Ų264142.8 Ų142.8100%0.99668%0.683SS**SBendtrans-65.3-1.4177.9-69.7-178.2178.4150.20114.3
524I57.9Low66.2Low138 Ų138146 Ų14671%0.70869%0.691SS**SBendtrans-133.8121.7178.1-56.1172.8000105.6P522 P526P522-I524 PolarHBondContact O-N 2.65Å; I524-P526 WeakPolarHBondContact O-CD 3.3Å
525R50.7Low65.9Low213 Ų213147.8 Ų147.880%0.80470%0.703SS**PPolyproline II helixtrans-73.8120173.1-63.7-175.8-165-138.62.3108.6
526P54.2Low65.6Low104 Ų104144.2 Ų144.268%0.67569%0.69SS**PPolyproline II helixtrans-67.2133.1161.8-926.4000107.6I524 A528I524-P526 WeakPolarHBondContact O-CD 3.3Å; P526-A528 PolarHBondContact O-N 3.36Å
527Q55.8Low65.6Low186 Ų186145.2 Ų145.287%0.86969%0.689SS**PPolyproline II helixtrans-63.5120.6167.4-66.9-71.12.700107.7K529Q527-K529 PolarHBondContact O-N 3.13Å
528A55.7Low64.9Low85 Ų85139.5 Ų139.570%0.70268%0.676SS**PPolyproline II helixtrans-63.8128.7176.500000108.9P526 T530P526-A528 PolarHBondContact O-N 3.36Å; A528-T530 VanDerWaalsContact C-N 3.34Å; A528-T530 PolarHBondContact O-N 3.41Å
529K59.7Low65.1Low213 Ų213139.8 Ų139.893%0.92668%0.675SS**  trans-70.493.1172.6-66-179.7-178.1177.90108.1Q527Q527-K529 PolarHBondContact O-N 3.13Å
530T54.3Low65.5Low94 Ų94138.4 Ų138.458%0.57767%0.665SS**  trans-69.9140.4166.553.50000109A528 K532 Y534A528-T530 VanDerWaalsContact C-N 3.34Å; A528-T530 PolarHBondContact O-N 3.41Å; T530-K532 PolarHBondContact O-N 2.83Å; T530-Y534 HydrophobicContact CG2-CD1 4.48Å
531D55Low66Low136 Ų136141.3 Ų141.373%0.72767%0.674SS**  trans-53.6139168.9-71-53.5000110.2Q533 Y534D531-Q533 PolarHBondContact O-N 2.83Å; D531-Y534 PolarHBondContact O-N 2.92Å
532K63Low67.3Low224 Ų224140.6 Ų140.697%0.97467%0.666SS**THydrogen-bonded Turntrans-59.9-8.5-173.3-69.8-176.5177.3-179.90114.5T530T530-K532 PolarHBondContact O-N 2.83Å
533Q76.5Confident68.5Low190 Ų190139.1 Ų139.189%0.88866%0.661SS**THydrogen-bonded Turntrans-107.9-4.1-176.9-155.4160.4-6.400113D531 M535D531-Q533 PolarHBondContact O-N 2.83Å; Q533-M535 PolarHBondContact O-N 2.86Å
534Y73.8Confident69.4Low152 Ų152131.4 Ų131.460%0.59664%0.638SS**  trans-85.2110.6175.1-177-99.5000111.4T530 D531 D536T530-Y534 HydrophobicContact CG2-CD1 4.48Å; D531-Y534 PolarHBondContact O-N 2.92Å; Y534-D536 HydrophobicContact CD1-CB 4.4Å; Y534-D536 HydrophobicContact CE1-CB 3.89Å
535M79.1Confident70.3Confident128 Ų128129.5 Ų129.563%0.63163%0.626SS**  trans-86109.9169.5-64.7-171.670.600110.2Q533 R537Q533-M535 PolarHBondContact O-N 2.86Å; M535-R537 VanDerWaalsContact C-N 3.33Å; M535-R537 PolarHBondContact O-N 2.95Å
536D79.1Confident71.5Confident59 Ų59121.9 Ų121.932%0.31661%0.609SS.*  trans-7088.3174.3-174.4-8.6000110.9Y534 A538 A539 Q540 R542Y534-D536 HydrophobicContact CD1-CB 4.4Å; Y534-D536 HydrophobicContact CE1-CB 3.89Å; D536-A538 PolarHBondContact O-N 3.03Å; D536-A538 WeakPolarHBondContact OD1-CA 3.36Å; D536-A538 WeakPolarHBondContact OD1-CB 3.35Å; D536-A538 PolarHBondContact OD1-N 3.08Å; D536-A539 HydrophobicContact CB-CB 3.87Å; D536-A539 VanDerWaalsContact CG-CB 3.45Å; D536-A539 VanDerWaalsContact CG-N 3.33Å; D536-A539 PolarHBondContact O-N 3.2Å; D536-A539 VanDerWaalsContact O-N 3.16Å; D536-A539 PolarHBondContact OD1-N 3.29Å; D536-A539 WeakPolarHBondContact OD2-CB 3.46Å; D536-Q540 PolarHBondContact O-N 3.27Å; D536-R542 IonicContact OD2-NH2 3.98Å
537R83.1Confident72.6Confident185 Ų185122.3 Ų122.370%0.69861%0.606SS**Hα-helixtrans-59.9-25.6174.8-60.8-174.8-172.7-177.72.4112.2M535 R541M535-R537 VanDerWaalsContact C-N 3.33Å; M535-R537 PolarHBondContact O-N 2.95Å; R537-R541 WeakPolarHBondContact O-CG 3.46Å; R537-R541 PolarHBondContact O-N 3.37Å
538A72.9Confident73.5Confident46 Ų46115.8 Ų115.838%0.3858%0.576SS.*Hα-helixtrans-79.7-30.1177.600000112.2D536 R542D536-A538 PolarHBondContact O-N 3.03Å; D536-A538 WeakPolarHBondContact OD1-CA 3.36Å; D536-A538 WeakPolarHBondContact OD1-CB 3.35Å; D536-A538 PolarHBondContact OD1-N 3.08Å; A538-R542 WeakPolarHBondContact O-CB 3.36Å; A538-R542 WeakPolarHBondContact O-CG 3.45Å; A538-R542 PolarHBondContact O-N 2.85Å; A538-R542 PolarHBondContact O-NE 2.83Å
539A80.6Confident74.3Confident43 Ų43119.8 Ų119.836%0.35558%0.578SS.*Hα-helixtrans-69-41.3166.700000111.3D536 R542 A543D536-A539 HydrophobicContact CB-CB 3.87Å; D536-A539 VanDerWaalsContact CG-CB 3.45Å; D536-A539 VanDerWaalsContact CG-N 3.33Å; D536-A539 PolarHBondContact O-N 3.2Å; D536-A539 VanDerWaalsContact O-N 3.16Å; D536-A539 PolarHBondContact OD1-N 3.29Å; D536-A539 WeakPolarHBondContact OD2-CB 3.46Å; A539-R542 PolarHBondContact O-N 3.12Å; A539-A543 WeakPolarHBondContact O-CB 3.43Å; A539-A543 PolarHBondContact O-N 2.87Å
540Q83Confident75.1Confident98 Ų98113.9 Ų113.946%0.45857%0.569SS.*Hα-helixtrans-60.6-46.9173.4-71.9-176.4-29.600112D536 A543 I544D536-Q540 PolarHBondContact O-N 3.27Å; Q540-A543 PolarHBondContact O-N 3.14Å; Q540-I544 WeakPolarHBondContact O-CG1 3.26Å; Q540-I544 PolarHBondContact O-N 2.91Å
541R80.7Confident76.1Confident165 Ų165112.4 Ų112.462%0.62357%0.566SS**Hα-helixtrans-56.2-52.1172.2-75176.7-171175.91.8111.2R537 A543 I544 E545R537-R541 WeakPolarHBondContact O-CG 3.46Å; R537-R541 PolarHBondContact O-N 3.37Å; R541-A543 VanDerWaalsContact C-N 3.27Å; R541-A543 PolarHBondContact O-N 2.86Å; R541-I544 PolarHBondContact O-N 2.83Å; R541-I544 VanDerWaalsContact O-N 3.08Å; R541-E545 WeakPolarHBondContact O-CB 3.33Å; R541-E545 VanDerWaalsContact O-CG 3.29Å; R541-E545 WeakPolarHBondContact O-CG 3.35Å; R541-E545 PolarHBondContact O-N 3.18Å
542R84Confident76.4Confident149 Ų149109 Ų10956%0.56256%0.564SS**Hα-helixtrans-57.7-35.1177.8-80.5177.3-82168.2-5.3113.5D536 A538 A539 A546D536-R542 IonicContact OD2-NH2 3.98Å; A538-R542 WeakPolarHBondContact O-CB 3.36Å; A538-R542 WeakPolarHBondContact O-CG 3.45Å; A538-R542 PolarHBondContact O-N 2.85Å; A538-R542 PolarHBondContact O-NE 2.83Å; A539-R542 PolarHBondContact O-N 3.12Å; R542-A546 WeakPolarHBondContact O-CB 3.39Å; R542-A546 PolarHBondContact O-N 2.81Å
543A80.5Confident76.2Confident50 Ų50105.8 Ų105.841%0.41355%0.547SS..Hα-helixtrans-70.8-41.1175.200000112.2A539 Q540 R541 A546 N547A539-A543 WeakPolarHBondContact O-CB 3.43Å; A539-A543 PolarHBondContact O-N 2.87Å; Q540-A543 PolarHBondContact O-N 3.14Å; R541-A543 VanDerWaalsContact C-N 3.27Å; R541-A543 PolarHBondContact O-N 2.86Å; A543-A546 PolarHBondContact O-N 2.82Å; A543-N547 WeakPolarHBondContact O-CB 3.35Å; A543-N547 VanDerWaalsContact O-CG 3.27Å; A543-N547 PolarHBondContact O-N 3.07Å; A543-N547 PolarHBondContact O-ND2 3.1Å
544I78.7Confident75.5Confident102 Ų102100.9 Ų100.952%0.52353%0.531SS..Hα-helixtrans-64.4-46.7173.9-67.3164.5000110.3Q540 R541 A546 N547 L548Q540-I544 WeakPolarHBondContact O-CG1 3.26Å; Q540-I544 PolarHBondContact O-N 2.91Å; R541-I544 PolarHBondContact O-N 2.83Å; R541-I544 VanDerWaalsContact O-N 3.08Å; I544-A546 VanDerWaalsContact C-N 3.35Å; I544-A546 PolarHBondContact O-N 3.35Å; I544-N547 PolarHBondContact O-N 2.79Å; I544-L548 HydrophobicContact CG2-CD1 3.79Å; I544-L548 HydrophobicContact CG2-CG 4.28Å; I544-L548 WeakPolarHBondContact O-CB 3.45Å; I544-L548 VanDerWaalsContact O-CG 3.3Å; I544-L548 WeakPolarHBondContact O-CG 3.44Å; I544-L548 PolarHBondContact O-N 3.37Å
545E75.2Confident74.8Confident97 Ų9798.2 Ų98.245%0.45353%0.526SS..Hα-helixtrans-60.8-41.6176.1-68176.9179.700112R541 K549 L555R541-E545 WeakPolarHBondContact O-CB 3.33Å; R541-E545 VanDerWaalsContact O-CG 3.29Å; R541-E545 WeakPolarHBondContact O-CG 3.35Å; R541-E545 PolarHBondContact O-N 3.18Å; E545-K549 WeakPolarHBondContact O-CB 3.5Å; E545-K549 PolarHBondContact O-N 3.06Å; E545-L555 HydrophobicContact CB-CD2 3.83Å; E545-L555 HydrophobicContact CG-CD2 3.71Å
546A77.5Confident73.9Confident54 Ų5496.5 Ų96.545%0.44653%0.525SS..Hα-helixtrans-65.5-41.9175.600000112.1R542 A543 I544 K549 A550R542-A546 WeakPolarHBondContact O-CB 3.39Å; R542-A546 PolarHBondContact O-N 2.81Å; A543-A546 PolarHBondContact O-N 2.82Å; I544-A546 VanDerWaalsContact C-N 3.35Å; I544-A546 PolarHBondContact O-N 3.35Å; A546-K549 PolarHBondContact O-N 3.38Å; A546-A550 VanDerWaalsContact O-CB 3.26Å; A546-A550 WeakPolarHBondContact O-CB 3.18Å; A546-A550 PolarHBondContact O-N 3.36Å
547N76.4Confident72.9Confident113 Ų11397.7 Ų97.760%0.60454%0.536SS*.Hα-helixtrans-68.8-43.8177.4-75-18.1000112.2A543 I544 K549 A550 A551A543-N547 WeakPolarHBondContact O-CB 3.35Å; A543-N547 VanDerWaalsContact O-CG 3.27Å; A543-N547 PolarHBondContact O-N 3.07Å; A543-N547 PolarHBondContact O-ND2 3.1Å; I544-N547 PolarHBondContact O-N 2.79Å; N547-K549 VanDerWaalsContact C-N 3.32Å; N547-K549 PolarHBondContact O-N 3.42Å; N547-A550 PolarHBondContact O-N 3.3Å; N547-A551 VanDerWaalsContact O-CB 3.28Å; N547-A551 WeakPolarHBondContact O-CB 3.39Å; N547-A551 PolarHBondContact O-N 3.07Å
548L73.9Confident71.5Confident48 Ų4892.3 Ų92.325%0.25153%0.531SS..Hα-helixtrans-59.7-44.5174-72.8170.4000110.9I544 A551 G552 Y553 L555I544-L548 HydrophobicContact CG2-CD1 3.79Å; I544-L548 HydrophobicContact CG2-CG 4.28Å; I544-L548 WeakPolarHBondContact O-CB 3.45Å; I544-L548 VanDerWaalsContact O-CG 3.3Å; I544-L548 WeakPolarHBondContact O-CG 3.44Å; I544-L548 PolarHBondContact O-N 3.37Å; L548-A551 CarbonylContact O-C 3.52Å; L548-A551 PolarHBondContact O-N 2.89Å; L548-G552 PolarHBondContact O-N 3.28Å; L548-G552 VanDerWaalsContact O-N 3.07Å; L548-Y553 PolarHBondContact O-N 2.87Å; L548-L555 HydrophobicContact CD1-CD2 4.39Å
549K73.6Confident70.5Confident170 Ų17096.7 Ų96.774%0.73956%0.556SS**Hα-helixtrans-66-36.4176.5-173.6174.3-178177.50113.1E545 A546 N547 G552E545-K549 WeakPolarHBondContact O-CB 3.5Å; E545-K549 PolarHBondContact O-N 3.06Å; A546-K549 PolarHBondContact O-N 3.38Å; N547-K549 VanDerWaalsContact C-N 3.32Å; N547-K549 PolarHBondContact O-N 3.42Å; K549-G552 PolarHBondContact O-N 2.89Å
550A75.3Confident69.2Low89 Ų8998.4 Ų98.474%0.73658%0.577SS**Hα-helixtrans-71.3-33.6175.200000112.4A546 N547 G552A546-A550 VanDerWaalsContact O-CB 3.26Å; A546-A550 WeakPolarHBondContact O-CB 3.18Å; A546-A550 PolarHBondContact O-N 3.36Å; N547-A550 PolarHBondContact O-N 3.3Å; A550-G552 VanDerWaalsContact C-N 3.31Å
551A76.1Confident67.6Low62 Ų6298.1 Ų98.151%0.51258%0.582SS.*THydrogen-bonded Turntrans-84.82.1176.200000113.9N547 L548 Y553N547-A551 VanDerWaalsContact O-CB 3.28Å; N547-A551 WeakPolarHBondContact O-CB 3.39Å; N547-A551 PolarHBondContact O-N 3.07Å; L548-A551 CarbonylContact O-C 3.52Å; L548-A551 PolarHBondContact O-N 2.89Å; A551-Y553 VanDerWaalsContact C-N 3.28Å; A551-Y553 HydrophobicContact CB-CD2 3.68Å; A551-Y553 HydrophobicContact CB-CE2 3.93Å; A551-Y553 PolarHBondContact O-N 2.87Å
552G60.9Low65.9Low66 Ų6697.2 Ų97.268%0.6859%0.588SS**THydrogen-bonded Turntrans75.26.6176.500000115.7L548 K549 A550L548-G552 PolarHBondContact O-N 3.28Å; L548-G552 VanDerWaalsContact O-N 3.07Å; K549-G552 PolarHBondContact O-N 2.89Å; A550-G552 VanDerWaalsContact C-N 3.31Å
553Y58.4Low64.1Low156 Ų15696.7 Ų96.761%0.61260%0.595SS**PPolyproline II helixtrans-80.4137.9178.5-67.9-74.6000111.3L548 A551L548-Y553 PolarHBondContact O-N 2.87Å; A551-Y553 VanDerWaalsContact C-N 3.28Å; A551-Y553 HydrophobicContact CB-CD2 3.68Å; A551-Y553 HydrophobicContact CB-CE2 3.93Å; A551-Y553 PolarHBondContact O-N 2.87Å
554P63.5Low62.4Low86 Ų86102.1 Ų102.156%0.55861%0.611SS**PPolyproline II helixtrans-62.6139172.727-33.2000110.2L571P554-L571 HydrophobicContact CB-CD1 4.02Å; P554-L571 HydrophobicContact CG-CD1 4.44Å
555L58.7Low60.8Low96 Ų96106.5 Ų106.550%0.50363%0.63SS.*PPolyproline II helixtrans-62.1134.2176.1-72.2157.8000109.7E545 L548E545-L555 HydrophobicContact CB-CD2 3.83Å; E545-L555 HydrophobicContact CG-CD2 3.71Å; L548-L555 HydrophobicContact CD1-CD2 4.39Å
556P60.6Low59.2Low92 Ų92108.5 Ų108.560%0.59764%0.642SS**PPolyproline II helixtrans-60.9143.2172.226.4-33.5000109.7
557P58.1Low57.5Low84 Ų84113.7 Ų113.755%0.54566%0.662SS.*PPolyproline II helixtrans-60.3153.3177.925.9-34000111V561P557-V561 HydrophobicContact CB-CB 4.31Å; P557-V561 HydrophobicContact CB-CG2 4.22Å
558A52.5Low55.8Low72 Ų72117.9 Ų117.960%0.59568%0.675SS**PPolyproline II helixtrans-58.1139.7178.200000110.8G560 V561A558-G560 PolarHBondContact O-N 2.93Å; A558-G560 VanDerWaalsContact O-N 3.11Å; A558-V561 PolarHBondContact O-N 3.21Å
559P51.8Low54Low139 Ų139120.5 Ų120.590%0.90369%0.693SS**THydrogen-bonded Turntrans-60.6118.6177.125.2-33.3000109.4
560G53.5Low52.4Low78 Ų78118.1 Ų118.180%0.80470%0.695SS**THydrogen-bonded Turntrans131.2-16.8-17200000114.3A558 I562A558-G560 PolarHBondContact O-N 2.93Å; A558-G560 VanDerWaalsContact O-N 3.11Å; G560-I562 PolarHBondContact O-N 3.18Å
561V49.3Very low50.7Low92 Ų92120.7 Ų120.756%0.55870%0.696SS**  trans-76.8111.4172.2-177.60000109.8P557 A558 I563P557-V561 HydrophobicContact CB-CB 4.31Å; P557-V561 HydrophobicContact CB-CG2 4.22Å; A558-V561 PolarHBondContact O-N 3.21Å; V561-I563 PolarHBondContact O-N 3.33Å
562I45.2Very low49Very low147 Ų147124.9 Ų124.975%0.75471%0.708SS**  trans-71.5119.6177-62.3174.7000109.3G560 H564G560-I562 PolarHBondContact O-N 3.18Å; I562-H564 PolarHBondContact O-N 2.77Å
563I46.5Very low48.1Very low137 Ų137127.9 Ų127.970%0.70371%0.713SS**  trans-95.371.2-174.7-47.5178.6000110.5V561V561-I563 PolarHBondContact O-N 3.33Å
564H44.5Very low47.6Very low165 Ų165131.3 Ų131.376%0.76473%0.725SS**  trans-137.9139.3164.6-71.9-79.1000109.9I562I562-H564 PolarHBondContact O-N 2.77Å
565Q45.2Very low47.1Very low193 Ų193132.7 Ų132.790%0.90273%0.734SS**SBendtrans81.833.2178.2-47.5-173.64.200120.4
566I41Very low47Very low139 Ų139134.3 Ų134.371%0.71375%0.748SS**  trans-136.476.8157-37.3174.8000113T569I566-T569 WeakPolarHBondContact CG2-OG1 3.18Å
567N42Very low47Very low163 Ų163135.6 Ų135.687%0.87276%0.757SS**  trans-78.3124.7156.1-79.7-28.7000108.5
568K41.1Very low47.3Very low201 Ų201136.3 Ų136.387%0.87477%0.769SS**SBendtrans7876.9178.1-51.3174.1-179.1175.30117.3
569T36.7Very low48Very low104 Ų104135.9 Ų135.964%0.63876%0.762SS**  trans-153.2120139.97.90000110.1I566I566-T569 WeakPolarHBondContact CG2-OG1 3.18Å
570P40.4Very low48.8Very low120 Ų120132.3 Ų132.378%0.77974%0.737SS**  trans-70151.4173.430.4-33.9000110.4I572P570-I572 PolarHBondContact O-N 2.91Å; P570-I572 VanDerWaalsContact O-N 3.15Å
571L38.1Very low49.7Very low142 Ų142134.5 Ų134.574%0.74373%0.726SS**  trans-40.4116.3178.9-70.1159000112.1P554 T573P554-L571 HydrophobicContact CB-CD1 4.02Å; P554-L571 HydrophobicContact CG-CD1 4.44Å; L571-T573 PolarHBondContact O-N 2.76Å
572I41.2Very low50.9Low151 Ų151137.7 Ų137.777%0.77473%0.733SS**  trans-67.999.2171.7-64.2175.4000107.8P570 R574P570-I572 PolarHBondContact O-N 2.91Å; P570-I572 VanDerWaalsContact O-N 3.15Å; I572-R574 PolarHBondContact O-N 2.81Å; I572-R574 VanDerWaalsContact O-N 3.16Å
573T42.1Very low52.5Low128 Ų128136.4 Ų136.479%0.78573%0.734SS**PPolyproline II helixtrans-47.5120161.7-48.50000107.9L571 P575L571-T573 PolarHBondContact O-N 2.76Å; T573-P575 VanDerWaalsContact O-N 3.12Å
574R47.6Very low54.1Low229 Ų229135.3 Ų135.386%0.86473%0.728SS**PPolyproline II helixtrans-51.8123.4178.2-73-177.6174.2-169.3-3.2108.3I572 T576I572-R574 PolarHBondContact O-N 2.81Å; I572-R574 VanDerWaalsContact O-N 3.16Å; R574-T576 PolarHBondContact O-N 2.76Å
575P53Low55.9Low114 Ų114128.6 Ų128.674%0.7470%0.704SS**PPolyproline II helixtrans-58.4128.4-179.823.3-32.6000108.5T573T573-P575 VanDerWaalsContact O-N 3.12Å
576T56.2Low57.8Low131 Ų131125.1 Ų125.180%0.80469%0.691SS**PPolyproline II helixtrans-58.8130175.645.60000108.6R574R574-T576 PolarHBondContact O-N 2.76Å
577P61.4Low60Low119 Ų119125.5 Ų125.577%0.77369%0.69SS**PPolyproline II helixtrans-58.4147.417626-34.1000109.8S579P577-S579 PolarHBondContact O-N 3.43Å
578A64Low62.1Low99 Ų99121.1 Ų121.182%0.81867%0.667SS**PPolyproline II helixtrans-54.4133.7179.800000110.7
579S68Low64.4Low63 Ų63120.4 Ų120.444%0.44166%0.664SS.*  trans-104.3141.4179.9-176.40000109.8P577 H581 K582P577-S579 PolarHBondContact O-N 3.43Å; S579-H581 PolarHBondContact OG-N 2.77Å; S579-K582 PolarHBondContact OG-N 3.39Å
580V67.8Low66.8Low63 Ų63117 Ų11738%0.38265%0.649SS.*SBendtrans-70.3-25.9171-177.40000111.2
581H72.1Confident69.1Low124 Ų124112 Ų11257%0.57462%0.617SS**SBendtrans-102.1-21.1-172.6-59.8-72000114.8S579 D641S579-H581 PolarHBondContact OG-N 2.77Å; H581-D641 IonicContact CD2-OD1 2.65Å; H581-D641 PolarHBondContact CD2-OD1 3.28Å; H581-D641 IonicContact CE1-OD1 3.8Å; H581-D641 IonicContact CE1-OD2 3.43Å; H581-D641 PolarHBondContact CE1-OD2 3.31Å; H581-D641 VanDerWaalsContact CE1-OD2 3.32Å; H581-D641 IonicContact NE2-OD1 2.85Å; H581-D641 PolarHBondContact NE2-OD1 3.42Å; H581-D641 IonicContact NE2-OD2 2.81Å; H581-D641 PolarHBondContact NE2-OD2 3.27Å
582K76Confident71.6Confident160 Ų160110.9 Ų110.970%0.69661%0.607SS**SBendtrans-104.7119.8175.9-98.7-173.3172.3-171.90109.6S579S579-K582 PolarHBondContact OG-N 3.39Å
583P77.6Confident74.1Confident119 Ų119108.6 Ų108.677%0.77360%0.595SS**PPolyproline II helixtrans-60.9151.1172.627.7-34.3000110.1G585P583-G585 PolarHBondContact O-N 3.22Å
584I80.8Confident76.3Confident115 Ų115105.5 Ų105.559%0.5957%0.574SS**PPolyproline II helixtrans-67.7124.9173.8-60.8175.1000107.9N588I584-N588 HydrophobicContact CG2-CB 3.31Å; I584-N588 WeakPolarHBondContact CG2-ND2 3.02Å
585G82.1Confident78.3Confident24 Ų2497.5 Ų97.525%0.24756%0.556CS.*PPolyproline II helixtrans-74.7161.7179.500000113.6P583 E587 N588P583-G585 PolarHBondContact O-N 3.22Å; G585-E587 VanDerWaalsContact CA-OE2 3.23Å; G585-E587 WeakPolarHBondContact CA-OE2 3.24Å; G585-E587 PolarHBondContact O-N 3.4Å; G585-N588 WeakPolarHBondContact O-CB 3.45Å; G585-N588 PolarHBondContact O-N 3.48Å
586D85.8Confident80.2Confident119 Ų119100.7 Ų100.764%0.63656%0.559SS**THydrogen-bonded Turntrans-63.6-12.5-176.7-62.5-33.6000113.4N588 K592D586-N588 PolarHBondContact O-N 2.94Å; D586-K592 WeakPolarHBondContact O-CE 3.36Å; D586-K592 VanDerWaalsContact O-CG 3.3Å; D586-K592 WeakPolarHBondContact O-CG 3.46Å
587E86.8Confident81.7Confident147 Ų147101.6 Ų101.669%0.68756%0.556SS**THydrogen-bonded Turntrans-62.6-27.9170.770.3-74.9172.300112.8G585G585-E587 VanDerWaalsContact CA-OE2 3.23Å; G585-E587 WeakPolarHBondContact CA-OE2 3.24Å; G585-E587 PolarHBondContact O-N 3.4Å
588N86.4Confident83Confident72 Ų7298.4 Ų98.439%0.38555%0.545SS..SBendtrans-71.5133.8-175.2-167.4-50.1000112I584 G585 D586 G590 A591 K592I584-N588 HydrophobicContact CG2-CB 3.31Å; I584-N588 WeakPolarHBondContact CG2-ND2 3.02Å; G585-N588 WeakPolarHBondContact O-CB 3.45Å; G585-N588 PolarHBondContact O-N 3.48Å; D586-N588 PolarHBondContact O-N 2.94Å; N588-G590 PolarHBondContact O-N 2.87Å; N588-G590 PolarHBondContact OD1-N 3.26Å; N588-A591 HydrophobicContact CB-CB 4.34Å; N588-A591 PolarHBondContact O-N 3.38Å; N588-A591 VanDerWaalsContact O-N 3.11Å; N588-K592 PolarHBondContact O-N 3.34Å; N588-K592 VanDerWaalsContact O-N 3.1Å
589K89.3Confident84.2Confident186 Ų18697 Ų9781%0.80952%0.518SS*.Hα-helixtrans-55.2-34.9177.2-66.3-175.4179.9-1790112.8L593K589-L593 WeakPolarHBondContact O-CB 3.47Å; K589-L593 PolarHBondContact O-N 3.08Å
590G87.1Confident85.1Confident32 Ų3297.4 Ų97.433%0.3352%0.518SS..Hα-helixtrans-66.9-43.7176.600000113N588 L593 L594N588-G590 PolarHBondContact O-N 2.87Å; N588-G590 PolarHBondContact OD1-N 3.26Å; G590-L593 PolarHBondContact O-N 2.7Å; G590-L594 WeakPolarHBondContact O-CG 3.38Å; G590-L594 PolarHBondContact O-N 2.79Å
591A87.3Confident85.9Confident14 Ų1499.5 Ų99.512%0.11653%0.533CS..Hα-helixtrans-61.4-46.1175.200000111N588 L593 L594 A595N588-A591 HydrophobicContact CB-CB 4.34Å; N588-A591 PolarHBondContact O-N 3.38Å; N588-A591 VanDerWaalsContact O-N 3.11Å; A591-L593 VanDerWaalsContact C-N 3.3Å; A591-L593 PolarHBondContact O-N 2.74Å; A591-L594 PolarHBondContact O-N 2.65Å; A591-A595 WeakPolarHBondContact O-CB 3.23Å; A591-A595 PolarHBondContact O-N 3.11Å
592K91.3Very high86.5Confident120 Ų12096.7 Ų96.752%0.52254%0.538SS..Hα-helixtrans-61.4-35.1175-62.7-176.7-173.6-175.50113.2D586 N588 K596D586-K592 WeakPolarHBondContact O-CE 3.36Å; D586-K592 VanDerWaalsContact O-CG 3.3Å; D586-K592 WeakPolarHBondContact O-CG 3.46Å; N588-K592 PolarHBondContact O-N 3.34Å; N588-K592 VanDerWaalsContact O-N 3.1Å; K592-K596 WeakPolarHBondContact O-CG 3.5Å; K592-K596 PolarHBondContact O-N 3.21Å; K592-K596 VanDerWaalsContact O-N 3.17Å
593L92.5Very high86.9Confident102 Ų10291 Ų9153%0.53451%0.514SS..Hα-helixtrans-69.3-46.9176-173.573000111.1K589 G590 A591 K596 M597K589-L593 WeakPolarHBondContact O-CB 3.47Å; K589-L593 PolarHBondContact O-N 3.08Å; G590-L593 PolarHBondContact O-N 2.7Å; A591-L593 VanDerWaalsContact C-N 3.3Å; A591-L593 PolarHBondContact O-N 2.74Å; L593-K596 PolarHBondContact O-N 2.57Å; L593-M597 HydrophobicContact CD1-CE 4.43Å; L593-M597 WeakPolarHBondContact O-CG 3.31Å; L593-M597 PolarHBondContact O-N 2.8Å; L593-M597 VanDerWaalsContact O-N 3.11Å
594L89.9Confident87.4Confident64 Ų6485.7 Ų85.734%0.33548%0.48SS..Hα-helixtrans-62.6-43178-71.9177.5000111.8G590 A591 K596 M597 G598 W599 L605G590-L594 WeakPolarHBondContact O-CG 3.38Å; G590-L594 PolarHBondContact O-N 2.79Å; A591-L594 PolarHBondContact O-N 2.65Å; L594-K596 VanDerWaalsContact C-N 3.33Å; L594-K596 PolarHBondContact O-N 3.45Å; L594-M597 CarbonylContact O-C 3.58Å; L594-M597 WeakPolarHBondContact O-CA 3.47Å; L594-M597 PolarHBondContact O-N 2.93Å; L594-G598 PolarHBondContact O-N 3.31Å; L594-W599 HydrophobicContact CB-CB 4.05Å; L594-W599 HydrophobicContact CB-CD2 4.22Å; L594-W599 HydrophobicContact CB-CE3 3.89Å; L594-W599 HydrophobicContact CB-CG 4.33Å; L594-W599 HydrophobicContact CD1-CD2 4.49Å; L594-W599 HydrophobicContact CD1-CE3 4.42Å; L594-W599 WeakPolarHBondContact O-CB 3.16Å; L594-W599 PolarHBondContact O-N 2.97Å; L594-L605 HydrophobicContact CD2-CD2 3.86Å
595A89.3Confident87.5Confident60 Ų6084.7 Ų84.750%0.49648%0.476SS..Hα-helixtrans-57.9-43.3173.500000112.2A591 M597 G598 W599A591-A595 WeakPolarHBondContact O-CB 3.23Å; A591-A595 PolarHBondContact O-N 3.11Å; A595-M597 PolarHBondContact O-N 3.44Å; A595-G598 PolarHBondContact O-N 2.95Å; A595-G598 VanDerWaalsContact O-N 3.08Å; A595-W599 WeakPolarHBondContact CA-O 3.4Å
596K91.9Very high87.6Confident181 Ų18186.2 Ų86.279%0.78749%0.492SS*.Hα-helixtrans-64.5-22.1173.6-77.5-176.1175.6-166.60114.1K592 L593 L594 G598K592-K596 WeakPolarHBondContact O-CG 3.5Å; K592-K596 PolarHBondContact O-N 3.21Å; K592-K596 VanDerWaalsContact O-N 3.17Å; L593-K596 PolarHBondContact O-N 2.57Å; L594-K596 VanDerWaalsContact C-N 3.33Å; L594-K596 PolarHBondContact O-N 3.45Å; K596-G598 VanDerWaalsContact C-N 3.34Å
597M89.1Confident87.5Confident150 Ų15091.3 Ų91.374%0.73951%0.508SS*.THydrogen-bonded Turntrans-92.210.8174.7-62.2-64.9174.200113L593 L594 A595L593-M597 HydrophobicContact CD1-CE 4.43Å; L593-M597 WeakPolarHBondContact O-CG 3.31Å; L593-M597 PolarHBondContact O-N 2.8Å; L593-M597 VanDerWaalsContact O-N 3.11Å; L594-M597 CarbonylContact O-C 3.58Å; L594-M597 WeakPolarHBondContact O-CA 3.47Å; L594-M597 PolarHBondContact O-N 2.93Å; A595-M597 PolarHBondContact O-N 3.44Å
598G88.2Confident87.5Confident53 Ų5388.2 Ų88.255%0.54650%0.503SS..THydrogen-bonded Turntrans79.814.4177.400000115.2L594 A595 K596 Q603L594-G598 PolarHBondContact O-N 3.31Å; A595-G598 PolarHBondContact O-N 2.95Å; A595-G598 VanDerWaalsContact O-N 3.08Å; K596-G598 VanDerWaalsContact C-N 3.34Å; G598-Q603 PolarHBondContact O-NE2 2.84Å
599W88.2Confident87.4Confident69 Ų6990.6 Ų90.626%0.26151%0.51SS..  trans-82135.8169.4179.885.1000110.5L594 A595 P601 Q603 L605L594-W599 HydrophobicContact CB-CB 4.05Å; L594-W599 HydrophobicContact CB-CD2 4.22Å; L594-W599 HydrophobicContact CB-CE3 3.89Å; L594-W599 HydrophobicContact CB-CG 4.33Å; L594-W599 HydrophobicContact CD1-CD2 4.49Å; L594-W599 HydrophobicContact CD1-CE3 4.42Å; L594-W599 WeakPolarHBondContact O-CB 3.16Å; L594-W599 PolarHBondContact O-N 2.97Å; A595-W599 WeakPolarHBondContact CA-O 3.4Å; W599-P601 HydrophobicContact CH2-CB 4.44Å; W599-P601 HydrophobicContact CZ3-CG 4.29Å; W599-Q603 PolarHBondContact NE1-O 2.98Å; W599-L605 HydrophobicContact CG-CD2 4.1Å
600T87.5Confident87.2Confident72 Ų7287.2 Ų87.244%0.44251%0.505SS..  trans-117.7150.117550.10000110.5G602 Q603T600-G602 PolarHBondContact O-N 2.89Å; T600-Q603 VanDerWaalsContact O-CB 3.22Å; T600-Q603 WeakPolarHBondContact O-CB 3.37Å; T600-Q603 PolarHBondContact O-N 3.14Å; T600-Q603 PolarHBondContact OG1-OE1 2.84Å
601P85.4Confident87Confident106 Ų10687 Ų8769%0.68850%0.503SS*.THydrogen-bonded Turntrans-53.2128.9176.9-27.135.5000112.3W599W599-P601 HydrophobicContact CH2-CB 4.44Å; W599-P601 HydrophobicContact CZ3-CG 4.29Å
602G83.1Confident86.8Confident66 Ų6692.4 Ų92.468%0.6853%0.528SS*.THydrogen-bonded Turntrans88.8-9.2-176.500000115.4T600T600-G602 PolarHBondContact O-N 2.89Å
603Q85.8Confident86.4Confident40 Ų4090.4 Ų90.419%0.18753%0.53CS..PPolyproline II helixtrans-84.8144177.5-161.3179.3-94.900111.8G598 W599 T600 K609G598-Q603 PolarHBondContact O-NE2 2.84Å; W599-Q603 PolarHBondContact NE1-O 2.98Å; T600-Q603 VanDerWaalsContact O-CB 3.22Å; T600-Q603 WeakPolarHBondContact O-CB 3.37Å; T600-Q603 PolarHBondContact O-N 3.14Å; T600-Q603 PolarHBondContact OG1-OE1 2.84Å; Q603-K609 VanDerWaalsContact CD-CD 3.44Å; Q603-K609 HydrophobicContact CG-CB 4.1Å; Q603-K609 HydrophobicContact CG-CD 3.88Å; Q603-K609 HydrophobicContact CG-CG 4.07Å
604G87Confident85.8Confident7 Ų792.8 Ų92.87%0.07254%0.538CS..PPolyproline II helixtrans-66145.5170.100000112.5K609 G611G604-K609 WeakPolarHBondContact CA-O 3.36Å; G604-G611 WeakPolarHBondContact CA-O 3.25Å
605L83.9Confident85.1Confident95 Ų9594 Ų9450%0.49755%0.55SS..SBendtrans-73.1152.7174.3-76.3165.4000112L594 W599 G611L594-L605 HydrophobicContact CD2-CD2 3.86Å; W599-L605 HydrophobicContact CG-CD2 4.1Å; L605-G611 VanDerWaalsContact O-CA 3.22Å; L605-G611 WeakPolarHBondContact O-CA 3.42Å; L605-G611 PolarHBondContact O-N 2.67Å
606G83Confident84.5Confident56 Ų5697.4 Ų97.458%0.57756%0.558SS**SBendtrans104.2162.9176.900000114.6S608 K609G606-S608 VanDerWaalsContact C-N 3.27Å; G606-S608 PolarHBondContact O-N 3.5Å; G606-K609 PolarHBondContact O-N 2.88Å
607K84.3Confident83.7Confident225 Ų22593.8 Ų93.898%0.97855%0.552SS**THydrogen-bonded Turntrans-54.8-39.3-173.3-69-178175.9-178.90113.6
608S86.9Confident83.1Confident83 Ų8390.4 Ų90.458%0.5854%0.539SS*.THydrogen-bonded Turntrans-892.2179.9440000114G606 T610G606-S608 VanDerWaalsContact C-N 3.27Å; G606-S608 PolarHBondContact O-N 3.5Å; S608-T610 PolarHBondContact O-N 3.06Å; S608-T610 VanDerWaalsContact O-N 3.16Å; S608-T610 PolarHBondContact OG-OG1 2.64Å
609K84.9Confident82.7Confident121 Ų12192 Ų9253%0.52654%0.535SS..SBendtrans59.616.3-173.3-50.3179.2174.1-160.30114.8Q603 G604 G606Q603-K609 VanDerWaalsContact CD-CD 3.44Å; Q603-K609 HydrophobicContact CG-CB 4.1Å; Q603-K609 HydrophobicContact CG-CD 3.88Å; Q603-K609 HydrophobicContact CG-CG 4.07Å; G604-K609 WeakPolarHBondContact CA-O 3.36Å; G606-K609 PolarHBondContact O-N 2.88Å
610T85.8Confident82.2Confident116 Ų11691.6 Ų91.671%0.71254%0.538SS*.  trans-872.7-173.851.40000114.9S608S608-T610 PolarHBondContact O-N 3.06Å; S608-T610 VanDerWaalsContact O-N 3.16Å; S608-T610 PolarHBondContact OG-OG1 2.64Å
611G82.3Confident81.9Confident28 Ų2892.5 Ų92.529%0.28953%0.533SS..SBendtrans-66.6160.8173.900000112.5G604 L605 S613G604-G611 WeakPolarHBondContact CA-O 3.25Å; L605-G611 VanDerWaalsContact O-CA 3.22Å; L605-G611 WeakPolarHBondContact O-CA 3.42Å; L605-G611 PolarHBondContact O-N 2.67Å; G611-S613 PolarHBondContact O-N 3.48Å
612I83.6Confident81.8Confident126 Ų12688.6 Ų88.665%0.64651%0.506SS*.  trans-60.9123.5178.2-47.3176000109.1E614 I616I612-E614 VanDerWaalsContact CG2-O 3.23Å; I612-E614 WeakPolarHBondContact CG2-O 3.45Å; I612-I616 HydrophobicContact CD1-CD1 4.22Å; I612-I616 HydrophobicContact CD1-CG1 4.27Å
613S82.7Confident81.6Confident79 Ų7987.6 Ų87.655%0.55249%0.485SS*.  trans-85-3317849.40000112.9G611G611-S613 PolarHBondContact O-N 3.48Å
614E79Confident81Confident151 Ų15191.3 Ų91.371%0.70651%0.513SS*.SBendtrans-87.9145.3178.9-63.8-171.3169.100112.1I612 I616I612-E614 VanDerWaalsContact CG2-O 3.23Å; I612-E614 WeakPolarHBondContact CG2-O 3.45Å; E614-I616 PolarHBondContact O-N 2.86Å
615P75.5Confident80.6Confident90 Ų90100 Ų10058%0.58455%0.551SS**  trans-64.2133.6176.426.8-33.8000111.1T617P615-T617 PolarHBondContact O-N 2.88Å; P615-T617 VanDerWaalsContact O-N 3.08Å
616I77.2Confident80.2Confident131 Ų13196.6 Ų96.667%0.67254%0.537SS*.  trans-62.5113.9177-59.4174.1000108.9I612 E614 V618I612-I616 HydrophobicContact CD1-CD1 4.22Å; I612-I616 HydrophobicContact CD1-CG1 4.27Å; E614-I616 PolarHBondContact O-N 2.86Å; I616-V618 PolarHBondContact O-N 2.76Å
617T75.1Confident79.7Confident106 Ų10696.1 Ų96.165%0.6553%0.532SS*.  trans-73.1124179.749.10000110.8P615P615-T617 PolarHBondContact O-N 2.88Å; P615-T617 VanDerWaalsContact O-N 3.08Å
618V76.5Confident79.3Confident79 Ų7992.7 Ų92.748%0.47952%0.524SS..  trans-96.2114.5178.5-176.40000109I616 I640I616-V618 PolarHBondContact O-N 2.76Å; V618-I640 HydrophobicContact CB-CD1 4.32Å; V618-I640 HydrophobicContact CG1-CD1 4.27Å; V618-I640 WeakPolarHBondContact O-CB 3.37Å
619N79.1Confident78.6Confident87 Ų8792.5 Ų92.547%0.46554%0.535SS..EExtended strand (participates in β ladder)trans-96.1129.9174.1-63.7-57.6000110.4T637 I638N619-T637 HydrophobicContact CB-CG2 4.39Å; N619-I638 CarbonylContact C-O 3.54Å
620L77.8Confident78.2Confident59 Ų5989.2 Ų89.231%0.30953%0.527SS..EExtended strand (participates in β ladder)trans-76138173.7-65.8174.1000109.9T637 I638 I640 L647L620-T637 CarbonylContact O-C 3.46Å; L620-T637 WeakPolarHBondContact O-CA 3.34Å; L620-T637 WeakPolarHBondContact O-CB 3.48Å; L620-I638 HydrophobicContact CB-CG2 4.05Å; L620-I638 PolarHBondContact N-O 2.96Å; L620-I638 PolarHBondContact O-N 2.77Å; L620-I640 HydrophobicContact CD1-CG1 4.3Å; L620-I640 HydrophobicContact CD2-CG1 4.35Å; L620-I640 HydrophobicContact CG-CB 4.3Å; L620-I640 HydrophobicContact CG-CG1 4.24Å; L620-L647 HydrophobicContact CD1-CD1 4.41Å; L620-L647 HydrophobicContact CD1-CD2 3.98Å
621R80.4Confident77.4Confident92 Ų9289.1 Ų89.135%0.34753%0.532SS..EExtended strand (participates in β ladder)trans-71.5132.3168.9-65.3-172.4-173.292.218.8109.5N623 A626R621-N623 PolarHBondContact O-N 2.62Å; R621-A626 WeakPolarHBondContact CD-O 3.49Å; R621-A626 PolarHBondContact NH1-O 2.84Å
622I83.7Confident76.5Confident24 Ų2491.7 Ų91.712%0.12354%0.539CS..SBendtrans-62-34.6177.2-66.7171.4000111P624 N636 I638 A650 Y651 A654I622-P624 WeakPolarHBondContact O-CD 3.34Å; I622-N636 HydrophobicContact CD1-CB 4.47Å; I622-N636 PolarHBondContact N-O 3.03Å; I622-I638 HydrophobicContact CG1-CB 4.2Å; I622-I638 HydrophobicContact CG1-CG2 4.3Å; I622-A650 HydrophobicContact CD1-CB 4.09Å; I622-A650 HydrophobicContact CG1-CB 4.15Å; I622-A650 HydrophobicContact CG2-CB 4.23Å; I622-Y651 VanDerWaalsContact CG2-CA 3.46Å; I622-Y651 WeakPolarHBondContact O-CD2 3.4Å; I622-A654 HydrophobicContact CG2-CB 3.92Å
623N78.4Confident75.4Confident44 Ų4487.4 Ų87.424%0.23552%0.52CS..SBendtrans-97.8110.2174.9-73.1-16.8000109.9R621 Q625 A626 Y651R621-N623 PolarHBondContact O-N 2.62Å; N623-Q625 PolarHBondContact O-N 3.02Å; N623-A626 HydrophobicContact CB-CB 4.1Å; N623-A626 WeakPolarHBondContact O-CB 3.19Å; N623-A626 PolarHBondContact O-N 2.99Å; N623-A626 VanDerWaalsContact O-N 3.11Å; N623-Y651 WeakPolarHBondContact OD1-CD2 3.49Å; N623-Y651 WeakPolarHBondContact OD1-CE2 3.34Å
624P74.8Confident74.5Confident119 Ų11988.4 Ų88.477%0.77353%0.527SS*.THydrogen-bonded Turntrans-68.9-15.4-177.827.5-35.4000113.8I622I622-P624 WeakPolarHBondContact O-CD 3.34Å
625Q78.2Confident73.9Confident188 Ų18889 Ų8988%0.87953%0.527SS*.THydrogen-bonded Turntrans-88-2.6175.7-67175.8-42.600113.3N623 G627N623-Q625 PolarHBondContact O-N 3.02Å; Q625-G627 PolarHBondContact O-N 2.83Å
626A75.1Confident73.9Confident24 Ų2487.8 Ų87.820%0.19852%0.516CS..  trans-83.3111.9179.800000111.2R621 N623R621-A626 WeakPolarHBondContact CD-O 3.49Å; R621-A626 PolarHBondContact NH1-O 2.84Å; N623-A626 HydrophobicContact CB-CB 4.1Å; N623-A626 WeakPolarHBondContact O-CB 3.19Å; N623-A626 PolarHBondContact O-N 2.99Å; N623-A626 VanDerWaalsContact O-N 3.11Å
627G73.5Confident74Confident46 Ų4683.8 Ų83.847%0.47450%0.498SS..  trans-67.7168.7173.800000113.6Q625 G629 S630Q625-G627 PolarHBondContact O-N 2.83Å; G627-G629 PolarHBondContact O-N 2.98Å; G627-S630 WeakPolarHBondContact O-CB 3.18Å; G627-S630 PolarHBondContact O-N 3.18Å
628L75Confident74.4Confident153 Ų15380.3 Ų80.380%0.80148%0.475SS*.THydrogen-bonded Turntrans-55.7-33.2179.1-80.3150.8000113.6S630L628-S630 VanDerWaalsContact C-N 3.31Å; L628-S630 PolarHBondContact O-N 3Å
629G72.3Confident74.6Confident80 Ų8079 Ų7983%0.82547%0.469SS*.THydrogen-bonded Turntrans-81.47177.600000115.8G627 S631G627-G629 PolarHBondContact O-N 2.98Å; G629-S631 PolarHBondContact O-N 3.44Å
630S76Confident74.6Confident51 Ų5178.2 Ų78.236%0.35746%0.464SS..  trans-68.9121177-171.90000110.6G627 L628 N632 S633G627-S630 WeakPolarHBondContact O-CB 3.18Å; G627-S630 PolarHBondContact O-N 3.18Å; L628-S630 VanDerWaalsContact C-N 3.31Å; L628-S630 PolarHBondContact O-N 3Å; S630-N632 PolarHBondContact O-N 3.42Å; S630-S633 VanDerWaalsContact O-CB 3.31Å; S630-S633 WeakPolarHBondContact O-CB 3.49Å; S630-S633 PolarHBondContact O-N 2.93Å; S630-S633 PolarHBondContact O-OG 2.99Å
631S68.9Low74.6Confident115 Ų11579.6 Ų79.680%0.80447%0.472SS*.THydrogen-bonded Turntrans-59.1-16.3-174.254.50000115.4G629G629-S631 PolarHBondContact O-N 3.44Å
632N65Low74.6Confident82 Ų8276.2 Ų76.244%0.43946%0.462SS..THydrogen-bonded Turntrans-103.319.2177-77.4-45.5000113.9S630 S634 K635 N636S630-N632 PolarHBondContact O-N 3.42Å; N632-S634 PolarHBondContact O-N 3.05Å; N632-K635 PolarHBondContact O-N 2.99Å; N632-K635 VanDerWaalsContact O-N 3.09Å; N632-N636 PolarHBondContact O-N 2.91Å
633S59.2Low74.4Confident35 Ų3578.2 Ų78.225%0.24548%0.475CS..THydrogen-bonded Turntrans-57.7-22.1-173.8-76.20000115.9S630 T637S630-S633 VanDerWaalsContact O-CB 3.31Å; S630-S633 WeakPolarHBondContact O-CB 3.49Å; S630-S633 PolarHBondContact O-N 2.93Å; S630-S633 PolarHBondContact O-OG 2.99Å; S633-T637 WeakPolarHBondContact O-CG2 3.3Å
634S63.2Low74.4Confident100 Ų10081 Ų8170%0.69950%0.496SS*.THydrogen-bonded Turntrans-86.7-30.2175.8550000113.8N632N632-S634 PolarHBondContact O-N 3.05Å
635K68.3Low74.6Confident164 Ų16483.8 Ų83.871%0.71350%0.496SS*.THydrogen-bonded Turntrans-86.9-19.7-170.8-67.3177.6-178.8170.90114.3N632N632-K635 PolarHBondContact O-N 2.99Å; N632-K635 VanDerWaalsContact O-N 3.09Å
636N74Confident74.9Confident64 Ų6479.3 Ų79.334%0.34248%0.475SS..SBendtrans-118.856.5-177.2-78-17.2000112I622 N632I622-N636 HydrophobicContact CD1-CB 4.47Å; I622-N636 PolarHBondContact N-O 3.03Å; N632-N636 PolarHBondContact O-N 2.91Å
637T79.8Confident75.3Confident48 Ų4880.8 Ų80.829%0.29448%0.479SS..EExtended strand (participates in β ladder)trans-125165.3176.267.10000112.7N619 L620 S633N619-T637 HydrophobicContact CB-CG2 4.39Å; L620-T637 CarbonylContact O-C 3.46Å; L620-T637 WeakPolarHBondContact O-CA 3.34Å; L620-T637 WeakPolarHBondContact O-CB 3.48Å; S633-T637 WeakPolarHBondContact O-CG2 3.3Å
638I83Confident75.7Confident33 Ų3382.5 Ų82.517%0.16948%0.481CS..EExtended strand (participates in β ladder)trans-150.4152.4-176.9-158.8-169.2000109N619 L620 I622 S642 E646 L647 A650N619-I638 CarbonylContact C-O 3.54Å; L620-I638 HydrophobicContact CB-CG2 4.05Å; L620-I638 PolarHBondContact N-O 2.96Å; L620-I638 PolarHBondContact O-N 2.77Å; I622-I638 HydrophobicContact CG1-CB 4.2Å; I622-I638 HydrophobicContact CG1-CG2 4.3Å; I638-S642 WeakPolarHBondContact CD1-OG 3.34Å; I638-S642 VanDerWaalsContact CG1-OG 3.3Å; I638-S642 WeakPolarHBondContact CG1-OG 3.37Å; I638-E646 HydrophobicContact CD1-CB 4.42Å; I638-L647 HydrophobicContact CG2-CD2 3.51Å; I638-A650 HydrophobicContact CD1-CB 3.84Å
639S80.7Confident76.3Confident50 Ų5079.9 Ų79.935%0.3546%0.464SS..EExtended strand (participates in β ladder)trans-60.7146.8-177.7-177.50000112D641 S642S639-D641 PolarHBondContact O-N 3.39Å; S639-D641 PolarHBondContact OG-N 2.82Å; S639-D641 PolarHBondContact OG-OD2 2.91Å; S639-D641 VanDerWaalsContact OG-OD2 3.09Å; S639-S642 PolarHBondContact N-OG 2.84Å; S639-S642 VanDerWaalsContact O-CB 3.22Å; S639-S642 WeakPolarHBondContact O-CB 3.18Å; S639-S642 PolarHBondContact O-N 2.81Å; S639-S642 VanDerWaalsContact O-N 3.11Å; S639-S642 PolarHBondContact O-OG 3.41Å
640I80Confident77Confident72 Ų7276.8 Ų76.837%0.36943%0.431SS..THydrogen-bonded Turntrans-60-24.7174.2-163.2162.3000113.7V618 L620 S642V618-I640 HydrophobicContact CB-CD1 4.32Å; V618-I640 HydrophobicContact CG1-CD1 4.27Å; V618-I640 WeakPolarHBondContact O-CB 3.37Å; L620-I640 HydrophobicContact CD1-CG1 4.3Å; L620-I640 HydrophobicContact CD2-CG1 4.35Å; L620-I640 HydrophobicContact CG-CB 4.3Å; L620-I640 HydrophobicContact CG-CG1 4.24Å; I640-S642 PolarHBondContact O-N 3.42Å
641D76.4Confident77.6Confident87 Ų8777.8 Ų77.847%0.46543%0.428SS..THydrogen-bonded Turntrans-80.6-4.4178.7-47.2-65.7000113.8H581 S639 T643H581-D641 IonicContact CD2-OD1 2.65Å; H581-D641 PolarHBondContact CD2-OD1 3.28Å; H581-D641 IonicContact CE1-OD1 3.8Å; H581-D641 IonicContact CE1-OD2 3.43Å; H581-D641 PolarHBondContact CE1-OD2 3.31Å; H581-D641 VanDerWaalsContact CE1-OD2 3.32Å; H581-D641 IonicContact NE2-OD1 2.85Å; H581-D641 PolarHBondContact NE2-OD1 3.42Å; H581-D641 IonicContact NE2-OD2 2.81Å; H581-D641 PolarHBondContact NE2-OD2 3.27Å; S639-D641 PolarHBondContact O-N 3.39Å; S639-D641 PolarHBondContact OG-N 2.82Å; S639-D641 PolarHBondContact OG-OD2 2.91Å; S639-D641 VanDerWaalsContact OG-OD2 3.09Å; D641-T643 PolarHBondContact O-N 3.45Å
642S80.3Confident78.5Confident22 Ų2276.9 Ų76.915%0.15441%0.413CS..  trans-62.4130.4-176.9-55.90000110.6I638 S639 I640 L647I638-S642 WeakPolarHBondContact CD1-OG 3.34Å; I638-S642 VanDerWaalsContact CG1-OG 3.3Å; I638-S642 WeakPolarHBondContact CG1-OG 3.37Å; S639-S642 PolarHBondContact N-OG 2.84Å; S639-S642 VanDerWaalsContact O-CB 3.22Å; S639-S642 WeakPolarHBondContact O-CB 3.18Å; S639-S642 PolarHBondContact O-N 2.81Å; S639-S642 VanDerWaalsContact O-N 3.11Å; S639-S642 PolarHBondContact O-OG 3.41Å; I640-S642 PolarHBondContact O-N 3.42Å; S642-L647 WeakPolarHBondContact O-CD1 3.41Å
643T80.4Confident79.6Confident65 Ų6580.6 Ų80.640%0.39942%0.421SS..  trans-61.5155.3178.3650000110.8D641 K645 E646 L647D641-T643 PolarHBondContact O-N 3.45Å; T643-K645 PolarHBondContact O-N 3.42Å; T643-E646 VanDerWaalsContact CB-OE2 3.27Å; T643-E646 WeakPolarHBondContact CB-OE2 3.48Å; T643-E646 VanDerWaalsContact CG2-OE2 3.32Å; T643-E646 WeakPolarHBondContact CG2-OE2 3.26Å; T643-E646 PolarHBondContact N-OE2 3.15Å; T643-E646 PolarHBondContact O-N 3.15Å; T643-E646 VanDerWaalsContact OG1-CD 3.29Å; T643-E646 WeakPolarHBondContact OG1-CG 3.5Å; T643-E646 PolarHBondContact OG1-N 3.22Å; T643-E646 PolarHBondContact OG1-OE2 3.46Å; T643-L647 PolarHBondContact O-N 2.97Å
644P78.6Confident80.8Confident104 Ų10479.8 Ų79.868%0.67542%0.416SS*.Hα-helixtrans-53.8-26.5174.3-28.836000113.9T648P644-T648 WeakPolarHBondContact O-CB 3.38Å; P644-T648 PolarHBondContact O-N 3.06Å; P644-T648 VanDerWaalsContact O-N 3.11Å; P644-T648 PolarHBondContact O-OG1 3.43Å
645K78.6Confident81.9Confident176 Ų17678.7 Ų78.777%0.76540%0.399SS*.Hα-helixtrans-70.9-45174.5-68.7179.4179174.40111.9T643 T648 Q649T643-K645 PolarHBondContact O-N 3.42Å; K645-T648 PolarHBondContact O-N 3.02Å; K645-Q649 WeakPolarHBondContact O-CB 3.25Å; K645-Q649 PolarHBondContact O-N 3.3Å
646E85.2Confident82.9Confident95 Ų9574.8 Ų74.844%0.44439%0.388SS..Hα-helixtrans-67.8-42.6178.4-72.3155.7145.800111.4I638 T643 T648 Q649 A650I638-E646 HydrophobicContact CD1-CB 4.42Å; T643-E646 VanDerWaalsContact CB-OE2 3.27Å; T643-E646 WeakPolarHBondContact CB-OE2 3.48Å; T643-E646 VanDerWaalsContact CG2-OE2 3.32Å; T643-E646 WeakPolarHBondContact CG2-OE2 3.26Å; T643-E646 PolarHBondContact N-OE2 3.15Å; T643-E646 PolarHBondContact O-N 3.15Å; T643-E646 VanDerWaalsContact OG1-CD 3.29Å; T643-E646 WeakPolarHBondContact OG1-CG 3.5Å; T643-E646 PolarHBondContact OG1-N 3.22Å; T643-E646 PolarHBondContact OG1-OE2 3.46Å; E646-T648 VanDerWaalsContact C-N 3.34Å; E646-T648 PolarHBondContact O-N 3.38Å; E646-Q649 PolarHBondContact O-N 2.6Å; E646-A650 WeakPolarHBondContact O-CB 3.49Å; E646-A650 PolarHBondContact O-N 2.97Å
647L81.9Confident83.5Confident54 Ų5478.2 Ų78.228%0.28340%0.401SS..Hα-helixtrans-53.8-49.4170.3-77.4161.9000111.6L620 I638 S642 T643 Q649 A650 Y651L620-L647 HydrophobicContact CD1-CD1 4.41Å; L620-L647 HydrophobicContact CD1-CD2 3.98Å; I638-L647 HydrophobicContact CG2-CD2 3.51Å; S642-L647 WeakPolarHBondContact O-CD1 3.41Å; T643-L647 PolarHBondContact O-N 2.97Å; L647-Q649 PolarHBondContact O-N 3.16Å; L647-A650 PolarHBondContact O-N 3.38Å; L647-Y651 PolarHBondContact O-N 2.89Å
648T83.6Confident83.7Confident82 Ų8280 Ų8050%0.50341%0.405SS..Hα-helixtrans-63-42177.6-56.30000111.8P644 K645 E646 Y651 I652P644-T648 WeakPolarHBondContact O-CB 3.38Å; P644-T648 PolarHBondContact O-N 3.06Å; P644-T648 VanDerWaalsContact O-N 3.11Å; P644-T648 PolarHBondContact O-OG1 3.43Å; K645-T648 PolarHBondContact O-N 3.02Å; E646-T648 VanDerWaalsContact C-N 3.34Å; E646-T648 PolarHBondContact O-N 3.38Å; T648-Y651 PolarHBondContact O-N 3.02Å; T648-I652 HydrophobicContact CG2-CD1 3.99Å; T648-I652 VanDerWaalsContact O-CG1 3.29Å; T648-I652 WeakPolarHBondContact O-CG1 3.29Å; T648-I652 PolarHBondContact O-N 3.38Å
649Q87.8Confident83.9Confident98 Ų9886.1 Ų86.146%0.45843%0.426SS..Hα-helixtrans-68.1-38.5179.5-168.3176.547.400112.1K645 E646 L647 I652 R653K645-Q649 WeakPolarHBondContact O-CB 3.25Å; K645-Q649 PolarHBondContact O-N 3.3Å; E646-Q649 PolarHBondContact O-N 2.6Å; L647-Q649 PolarHBondContact O-N 3.16Å; Q649-I652 PolarHBondContact O-N 2.95Å; Q649-R653 VanDerWaalsContact CD-NH2 3.3Å; Q649-R653 WeakPolarHBondContact O-CB 3.16Å; Q649-R653 VanDerWaalsContact O-CG 3.31Å; Q649-R653 WeakPolarHBondContact O-CG 3.48Å; Q649-R653 PolarHBondContact O-N 3.29Å
650A86.9Confident84.5Confident15 Ų1590.3 Ų90.312%0.12444%0.438CS..Hα-helixtrans-64-44.4174.300000111.4I622 I638 E646 L647 I652 R653 A654I622-A650 HydrophobicContact CD1-CB 4.09Å; I622-A650 HydrophobicContact CG1-CB 4.15Å; I622-A650 HydrophobicContact CG2-CB 4.23Å; I638-A650 HydrophobicContact CD1-CB 3.84Å; E646-A650 WeakPolarHBondContact O-CB 3.49Å; E646-A650 PolarHBondContact O-N 2.97Å; L647-A650 PolarHBondContact O-N 3.38Å; A650-I652 PolarHBondContact O-N 3.05Å; A650-R653 PolarHBondContact O-N 2.72Å; A650-A654 WeakPolarHBondContact O-CB 3.35Å; A650-A654 PolarHBondContact O-N 3.18Å
651Y87.4Confident84.9Confident73 Ų7391.1 Ų91.129%0.28644%0.444SS..Hα-helixtrans-59.5-45174.5-179.8-100000112.3I622 N623 L647 T648 R653 A654 K655I622-Y651 VanDerWaalsContact CG2-CA 3.46Å; I622-Y651 WeakPolarHBondContact O-CD2 3.4Å; N623-Y651 WeakPolarHBondContact OD1-CD2 3.49Å; N623-Y651 WeakPolarHBondContact OD1-CE2 3.34Å; L647-Y651 PolarHBondContact O-N 2.89Å; T648-Y651 PolarHBondContact O-N 3.02Å; Y651-R653 PolarHBondContact O-N 2.98Å; Y651-A654 PolarHBondContact O-N 3.06Å; Y651-K655 HydrophobicContact CE1-CD 3.93Å; Y651-K655 VanDerWaalsContact O-CB 3.31Å; Y651-K655 WeakPolarHBondContact O-CB 3.36Å; Y651-K655 PolarHBondContact O-N 3.47Å; Y651-K655 PolarHBondContact OH-NZ 3.49Å
652I87.5Confident85.3Confident96 Ų9693.9 Ų93.949%0.49245%0.451SS..Hα-helixtrans-62.6-42.9176.4-68.2165.6000111.2T648 Q649 A650 T656T648-I652 HydrophobicContact CG2-CD1 3.99Å; T648-I652 VanDerWaalsContact O-CG1 3.29Å; T648-I652 WeakPolarHBondContact O-CG1 3.29Å; T648-I652 PolarHBondContact O-N 3.38Å; Q649-I652 PolarHBondContact O-N 2.95Å; A650-I652 PolarHBondContact O-N 3.05Å; I652-T656 VanDerWaalsContact O-CB 3.25Å; I652-T656 WeakPolarHBondContact O-CB 3.22Å; I652-T656 PolarHBondContact O-N 3.29Å; I652-T656 PolarHBondContact O-OG1 2.94Å
653R87.8Confident85.6Confident160 Ų160100.1 Ų100.160%0.60448%0.482SS*.Hα-helixtrans-63.2-48177.4-75.6173-179.6158.72.8111.4Q649 A650 Y651 K655 T656 K657Q649-R653 VanDerWaalsContact CD-NH2 3.3Å; Q649-R653 WeakPolarHBondContact O-CB 3.16Å; Q649-R653 VanDerWaalsContact O-CG 3.31Å; Q649-R653 WeakPolarHBondContact O-CG 3.48Å; Q649-R653 PolarHBondContact O-N 3.29Å; A650-R653 PolarHBondContact O-N 2.72Å; Y651-R653 PolarHBondContact O-N 2.98Å; R653-K655 PolarHBondContact O-N 3.41Å; R653-T656 PolarHBondContact O-N 2.92Å; R653-K657 WeakPolarHBondContact O-CB 3.37Å; R653-K657 PolarHBondContact O-N 3.16Å
654A86.1Confident85.1Confident18 Ų18103.5 Ų103.515%0.14951%0.509CS..Hα-helixtrans-60.2-47.1178.500000111.8I622 A650 Y651 T656 K657 E658I622-A654 HydrophobicContact CG2-CB 3.92Å; A650-A654 WeakPolarHBondContact O-CB 3.35Å; A650-A654 PolarHBondContact O-N 3.18Å; Y651-A654 PolarHBondContact O-N 3.06Å; A654-T656 PolarHBondContact O-N 3.37Å; A654-K657 PolarHBondContact O-N 3.44Å; A654-E658 PolarHBondContact O-N 3.15Å
655K86Confident85.5Confident77 Ų77103.5 Ų103.534%0.33550%0.5SS..Hα-helixtrans-69.2-31.3178.8-164.5170.2-162.6164.60113.4Y651 R653 R659Y651-K655 HydrophobicContact CE1-CD 3.93Å; Y651-K655 VanDerWaalsContact O-CB 3.31Å; Y651-K655 WeakPolarHBondContact O-CB 3.36Å; Y651-K655 PolarHBondContact O-N 3.47Å; Y651-K655 PolarHBondContact OH-NZ 3.49Å; R653-K655 PolarHBondContact O-N 3.41Å; K655-R659 WeakPolarHBondContact O-CD 3.45Å; K655-R659 VanDerWaalsContact O-CG 3.26Å; K655-R659 WeakPolarHBondContact O-CG 3.47Å; K655-R659 PolarHBondContact O-N 3.02Å
656T88.2Confident85.8Confident81 Ų8199.7 Ų99.750%0.49749%0.486SS..Hα-helixtrans-69.6-41.6172.8-58.80000110.9I652 R653 A654 R659 F660I652-T656 VanDerWaalsContact O-CB 3.25Å; I652-T656 WeakPolarHBondContact O-CB 3.22Å; I652-T656 PolarHBondContact O-N 3.29Å; I652-T656 PolarHBondContact O-OG1 2.94Å; R653-T656 PolarHBondContact O-N 2.92Å; A654-T656 PolarHBondContact O-N 3.37Å; T656-R659 PolarHBondContact O-N 3.49Å; T656-F660 PolarHBondContact O-N 2.9Å
657K87.7Confident85.9Confident137 Ų13799.9 Ų99.960%0.59649%0.489SS*.Hα-helixtrans-61.3-50.3173.8-177.4178176.1-177.90111.3R653 A654 R659 F660 D661R653-K657 WeakPolarHBondContact O-CB 3.37Å; R653-K657 PolarHBondContact O-N 3.16Å; A654-K657 PolarHBondContact O-N 3.44Å; K657-R659 PolarHBondContact O-N 2.97Å; K657-R659 VanDerWaalsContact O-N 3.15Å; K657-F660 WeakPolarHBondContact O-CA 3.44Å; K657-F660 WeakPolarHBondContact O-CB 3.38Å; K657-F660 PolarHBondContact O-N 3Å; K657-D661 VanDerWaalsContact CE-OD2 3.26Å; K657-D661 WeakPolarHBondContact CE-OD2 3.49Å; K657-D661 WeakPolarHBondContact CG-OD2 3.38Å; K657-D661 VanDerWaalsContact O-CG 3.25Å; K657-D661 PolarHBondContact O-N 3.24Å
658E84.5Confident86.1Confident85 Ų85102.6 Ų102.640%0.39750%0.501SS..Hα-helixtrans-56.8-32.5177-165.6-155.1144.900113.1A654 K662A654-E658 PolarHBondContact O-N 3.15Å; E658-K662 VanDerWaalsContact O-CG 3.28Å; E658-K662 WeakPolarHBondContact O-CG 3.42Å; E658-K662 PolarHBondContact O-N 3.35Å; E658-K662 WeakPolarHBondContact OE1-CE 3.28Å; E658-K662 IonicContact OE1-NZ 3.85Å; E658-K662 PolarHBondContact OE1-NZ 3.34Å
659R87.3Confident86.2Confident162 Ų162103.9 Ų103.961%0.61150%0.501SS*.Hα-helixtrans-74.6-34.5174.1-76169.2171.5-176.1-5.5113.2K655 T656 K657 L663K655-R659 WeakPolarHBondContact O-CD 3.45Å; K655-R659 VanDerWaalsContact O-CG 3.26Å; K655-R659 WeakPolarHBondContact O-CG 3.47Å; K655-R659 PolarHBondContact O-N 3.02Å; T656-R659 PolarHBondContact O-N 3.49Å; K657-R659 PolarHBondContact O-N 2.97Å; K657-R659 VanDerWaalsContact O-N 3.15Å; R659-L663 WeakPolarHBondContact O-CG 3.45Å
660F91.7Very high86.1Confident137 Ų137104.3 Ų104.360%0.60150%0.504SS*.Hα-helixtrans-71.9-44.4176.8-176.5-92.4000111T656 K657 K662 L663 S664T656-F660 PolarHBondContact O-N 2.9Å; K657-F660 WeakPolarHBondContact O-CA 3.44Å; K657-F660 WeakPolarHBondContact O-CB 3.38Å; K657-F660 PolarHBondContact O-N 3Å; F660-K662 PolarHBondContact O-N 3.09Å; F660-K662 VanDerWaalsContact O-N 3.13Å; F660-L663 PolarHBondContact O-N 3.13Å; F660-S664 PolarHBondContact O-N 3.39Å; F660-S664 PolarHBondContact O-OG 3.25Å
661D87.9Confident86.1Confident89 Ų89110.7 Ų110.748%0.47653%0.531SS..THydrogen-bonded Turntrans-65.7-12177.5-60.7-7.9000112.9K657K657-D661 VanDerWaalsContact CE-OD2 3.26Å; K657-D661 WeakPolarHBondContact CE-OD2 3.49Å; K657-D661 WeakPolarHBondContact CG-OD2 3.38Å; K657-D661 VanDerWaalsContact O-CG 3.25Å; K657-D661 PolarHBondContact O-N 3.24Å
662K86.9Confident86Confident145 Ų145113.6 Ų113.663%0.6355%0.55SS*.THydrogen-bonded Turntrans-96.4-5.1172.1-75176.2-170.5176.40114.3E658 F660E658-K662 VanDerWaalsContact O-CG 3.28Å; E658-K662 WeakPolarHBondContact O-CG 3.42Å; E658-K662 PolarHBondContact O-N 3.35Å; E658-K662 WeakPolarHBondContact OE1-CE 3.28Å; E658-K662 IonicContact OE1-NZ 3.85Å; E658-K662 PolarHBondContact OE1-NZ 3.34Å; F660-K662 PolarHBondContact O-N 3.09Å; F660-K662 VanDerWaalsContact O-N 3.13Å
663L85Confident85.9Confident154 Ų154115.1 Ų115.181%0.80655%0.554SS**THydrogen-bonded Turntrans-108.4-9.6177.6-68.6171.1000112.4R659 F660R659-L663 WeakPolarHBondContact O-CG 3.45Å; F660-L663 PolarHBondContact O-N 3.13Å
664S71.2Confident85.7Confident136 Ų136111 Ų11195%0.95155%0.55SS*.  trans-96.50169.1-52.20000109.8F660F660-S664 PolarHBondContact O-N 3.39Å; F660-S664 PolarHBondContact O-OG 3.25Å

Retrieved 664 of 664 residues in 123.1 ms (Link to these results)

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