A0A5K4F7D5_SCHMA Loading...

WD_REPEATS_REGION domain-containing protein

AlphaFold DB (A0A5K4F5D6), UniProt , Accession A0A5K4F7D5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 439 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
1M44.2Very low48.8Very low216 Ų216110.1 Ų110.1100%1.06459%0.587SS**  0-26.40-71.2-169.6-170.300113.7G3M1-G3 PolarHBondContact O-N 2.67Å
2S46.3Very low49.9Very low97 Ų97113.3 Ų113.368%0.67859%0.592SS**Hα-helixtrans-61.7-38.3-178.147.50000114.8H5 H6S2-H5 PolarHBondContact O-N 2.78Å; S2-H6 PolarHBondContact O-N 3.18Å; S2-H6 VanDerWaalsContact O-N 3.16Å
3G39.9Very low50.8Low53 Ų53111.2 Ų111.255%0.54659%0.591SS.*Hα-helixtrans-64.6-40.1-178.300000114.8M1 H5 S7M1-G3 PolarHBondContact O-N 2.67Å; G3-H5 VanDerWaalsContact C-N 3.33Å; G3-S7 PolarHBondContact O-N 2.93Å; G3-S7 VanDerWaalsContact O-N 3.13Å
4L41.2Very low52.3Low128 Ų128110.7 Ų110.767%0.6758%0.584SS**Hα-helixtrans-68.1-33.8176.6-83158000112.1S7 L8L4-S7 PolarHBondContact O-OG 3.47Å; L4-L8 WeakPolarHBondContact O-CB 3.42Å; L4-L8 VanDerWaalsContact O-CG 3.27Å; L4-L8 WeakPolarHBondContact O-CG 3.3Å; L4-L8 PolarHBondContact O-N 3.47Å
5H42.7Very low53.8Low124 Ų124105.3 Ų105.357%0.57456%0.557SS**Hα-helixtrans-71.1-40.1179.7-136.6-60.8000111.2S2 G3 L8 L9S2-H5 PolarHBondContact O-N 2.78Å; G3-H5 VanDerWaalsContact C-N 3.33Å; H5-L8 PolarHBondContact O-N 3.08Å; H5-L9 WeakPolarHBondContact O-CB 3.21Å; H5-L9 WeakPolarHBondContact O-CD1 3.5Å; H5-L9 WeakPolarHBondContact O-CG 3.46Å; H5-L9 PolarHBondContact O-N 2.92Å
6H43.7Very low55.3Low126 Ų126103.7 Ų103.758%0.58355%0.552SS**Hα-helixtrans-63.7-43.4174.2-99.8-66000112.3S2 L9 N10S2-H6 PolarHBondContact O-N 3.18Å; S2-H6 VanDerWaalsContact O-N 3.16Å; H6-L9 PolarHBondContact O-N 3.27Å; H6-N10 WeakPolarHBondContact O-CB 3.13Å; H6-N10 VanDerWaalsContact O-CG 3.25Å; H6-N10 PolarHBondContact O-N 2.99Å; H6-N10 PolarHBondContact O-OD1 2.83Å
7S55.7Low56.8Low39 Ų39103 Ų10327%0.27354%0.541SS..Hα-helixtrans-62.7-47.5177.369.70000110.9G3 L4 L9 N10 Y11G3-S7 PolarHBondContact O-N 2.93Å; G3-S7 VanDerWaalsContact O-N 3.13Å; L4-S7 PolarHBondContact O-OG 3.47Å; S7-L9 PolarHBondContact O-N 3.43Å; S7-N10 PolarHBondContact O-N 3.22Å; S7-Y11 WeakPolarHBondContact O-CB 3.49Å; S7-Y11 WeakPolarHBondContact O-CD2 3.46Å; S7-Y11 VanDerWaalsContact O-CG 3.32Å; S7-Y11 PolarHBondContact O-N 2.75Å
8L53.1Low58.3Low96 Ų9699.2 Ų99.250%0.50352%0.521SS..Hα-helixtrans-60.5-39.8177.5-73.8169.7000113.6L4 H5 K12L4-L8 WeakPolarHBondContact O-CB 3.42Å; L4-L8 VanDerWaalsContact O-CG 3.27Å; L4-L8 WeakPolarHBondContact O-CG 3.3Å; L4-L8 PolarHBondContact O-N 3.47Å; H5-L8 PolarHBondContact O-N 3.08Å; L8-K12 WeakPolarHBondContact O-CB 3.28Å; L8-K12 WeakPolarHBondContact O-CG 3.49Å; L8-K12 PolarHBondContact O-N 3.01Å
9L51.9Low59.6Low99 Ų9995.9 Ų95.952%0.51850%0.501SS..Hα-helixtrans-64.7-46.5175.1-84153.7000111H5 H6 S7 Y11 K12 C13H5-L9 WeakPolarHBondContact O-CB 3.21Å; H5-L9 WeakPolarHBondContact O-CD1 3.5Å; H5-L9 WeakPolarHBondContact O-CG 3.46Å; H5-L9 PolarHBondContact O-N 2.92Å; H6-L9 PolarHBondContact O-N 3.27Å; S7-L9 PolarHBondContact O-N 3.43Å; L9-Y11 VanDerWaalsContact C-N 3.35Å; L9-Y11 PolarHBondContact O-N 2.96Å; L9-K12 PolarHBondContact O-N 3.06Å; L9-C13 WeakPolarHBondContact O-CB 3.44Å; L9-C13 PolarHBondContact O-N 3.04Å
10N57.5Low60.9Low92 Ų9298.6 Ų98.649%0.49250%0.504SS..Hα-helixtrans-61.4-43.1176.4-71.2-2000111.2H6 S7 C13 Q14H6-N10 WeakPolarHBondContact O-CB 3.13Å; H6-N10 VanDerWaalsContact O-CG 3.25Å; H6-N10 PolarHBondContact O-N 2.99Å; H6-N10 PolarHBondContact O-OD1 2.83Å; S7-N10 PolarHBondContact O-N 3.22Å; N10-C13 WeakPolarHBondContact O-CB 3.4Å; N10-C13 PolarHBondContact O-N 3.23Å; N10-Q14 WeakPolarHBondContact O-CB 3.38Å; N10-Q14 WeakPolarHBondContact O-CG 3.01Å; N10-Q14 PolarHBondContact O-N 2.95Å
11Y60.1Low62.2Low141 Ų14197.4 Ų97.455%0.55349%0.493SS*.Hα-helixtrans-60.6-47.8176.3-73.8-58.2000112.3S7 L9 C13 Q14 T15S7-Y11 WeakPolarHBondContact O-CB 3.49Å; S7-Y11 WeakPolarHBondContact O-CD2 3.46Å; S7-Y11 VanDerWaalsContact O-CG 3.32Å; S7-Y11 PolarHBondContact O-N 2.75Å; L9-Y11 VanDerWaalsContact C-N 3.35Å; L9-Y11 PolarHBondContact O-N 2.96Å; Y11-C13 VanDerWaalsContact C-N 3.29Å; Y11-C13 PolarHBondContact O-N 2.86Å; Y11-Q14 PolarHBondContact O-N 2.95Å; Y11-T15 WeakPolarHBondContact O-CB 3.41Å; Y11-T15 PolarHBondContact O-N 3.32Å; Y11-T15 PolarHBondContact O-OG1 2.96Å
12K62.6Low64.3Low149 Ų14987.3 Ų87.365%0.64844%0.444SS*.Hα-helixtrans-63.6-37.6177.6-75.6-179178.9-1770111.8L8 L9 T16L8-K12 WeakPolarHBondContact O-CB 3.28Å; L8-K12 WeakPolarHBondContact O-CG 3.49Å; L8-K12 PolarHBondContact O-N 3.01Å; L9-K12 PolarHBondContact O-N 3.06Å; K12-T16 WeakPolarHBondContact O-CB 3.48Å; K12-T16 PolarHBondContact O-N 2.92Å; K12-T16 PolarHBondContact O-OG1 2.95Å
13C62.1Low66.3Low86 Ų8684.7 Ų84.758%0.58142%0.421SS*.Hα-helixtrans-63.5-50.8176.4-1670000110.9L9 N10 Y11 T15 T16 Y17L9-C13 WeakPolarHBondContact O-CB 3.44Å; L9-C13 PolarHBondContact O-N 3.04Å; N10-C13 WeakPolarHBondContact O-CB 3.4Å; N10-C13 PolarHBondContact O-N 3.23Å; Y11-C13 VanDerWaalsContact C-N 3.29Å; Y11-C13 PolarHBondContact O-N 2.86Å; C13-T15 PolarHBondContact O-N 3.29Å; C13-T16 PolarHBondContact O-N 2.97Å; C13-Y17 VanDerWaalsContact O-CB 3.27Å; C13-Y17 WeakPolarHBondContact O-CB 3.42Å; C13-Y17 PolarHBondContact O-N 2.92Å
14Q71.7Confident68.7Low104 Ų10486.9 Ų86.949%0.48642%0.42SS..Hα-helixtrans-59.3-45.4177.7-73.4174.6-10.400112.3N10 Y11 T16 Y17 L18N10-Q14 WeakPolarHBondContact O-CB 3.38Å; N10-Q14 WeakPolarHBondContact O-CG 3.01Å; N10-Q14 PolarHBondContact O-N 2.95Å; Y11-Q14 PolarHBondContact O-N 2.95Å; Q14-T16 PolarHBondContact O-N 3.37Å; Q14-Y17 PolarHBondContact O-N 2.93Å; Q14-L18 WeakPolarHBondContact O-CB 3.48Å; Q14-L18 WeakPolarHBondContact O-CG 3.48Å; Q14-L18 PolarHBondContact O-N 3.21Å
15T74.7Confident71.1Confident30 Ų3081 Ų8118%0.18439%0.389CS..Hα-helixtrans-60.1-47.3177.9-56.60000111.8Y11 C13 R19 I358 L367Y11-T15 WeakPolarHBondContact O-CB 3.41Å; Y11-T15 PolarHBondContact O-N 3.32Å; Y11-T15 PolarHBondContact O-OG1 2.96Å; C13-T15 PolarHBondContact O-N 3.29Å; T15-R19 VanDerWaalsContact O-CB 3.28Å; T15-R19 WeakPolarHBondContact O-CB 3.12Å; T15-R19 PolarHBondContact O-N 3.26Å; T15-I358 HydrophobicContact CG2-CG2 4.46Å; T15-I358 WeakPolarHBondContact CG2-O 3.22Å; T15-I358 WeakPolarHBondContact OG1-CG2 3.41Å; T15-I358 PolarHBondContact OG1-O 3.4Å; T15-I358 VanDerWaalsContact OG1-O 3.06Å; T15-L367 HydrophobicContact CG2-CD2 3.56Å
16T76.9Confident73.6Confident79 Ų7978.2 Ų78.249%0.48538%0.378SS..Hα-helixtrans-67.9-40.1-179.4-550000111K12 C13 Q14 R20K12-T16 WeakPolarHBondContact O-CB 3.48Å; K12-T16 PolarHBondContact O-N 2.92Å; K12-T16 PolarHBondContact O-OG1 2.95Å; C13-T16 PolarHBondContact O-N 2.97Å; Q14-T16 PolarHBondContact O-N 3.37Å; T16-R20 PolarHBondContact O-N 3.24Å
17Y81.5Confident76.1Confident92 Ų9272.8 Ų72.836%0.36135%0.354SS..Hα-helixtrans-61.7-53.9175.9176.3-94.6000111.2C13 Q14 R19 R20 R21C13-Y17 VanDerWaalsContact O-CB 3.27Å; C13-Y17 WeakPolarHBondContact O-CB 3.42Å; C13-Y17 PolarHBondContact O-N 2.92Å; Q14-Y17 PolarHBondContact O-N 2.93Å; Y17-R19 PolarHBondContact O-N 3.18Å; Y17-R20 WeakPolarHBondContact O-CB 3.19Å; Y17-R20 PolarHBondContact O-N 2.78Å; Y17-R20 VanDerWaalsContact O-N 3.13Å; Y17-R21 HydrophobicContact CD1-CG 4.08Å; Y17-R21 HydrophobicContact CE1-CG 3.67Å; Y17-R21 HydrophobicContact CE2-CG 4.17Å; Y17-R21 HydrophobicContact CG-CG 4.48Å; Y17-R21 WeakPolarHBondContact O-CG 3.27Å; Y17-R21 PolarHBondContact O-N 2.97Å; Y17-R21 PolarHBondContact OH-NE 3.32Å
18L83.1Confident78Confident34 Ų3471.9 Ų71.918%0.17835%0.346CS..Hα-helixtrans-59.5-44.6178.6-72.4173.4000111.5Q14 R20 R21 I22 I358 L367 I425Q14-L18 WeakPolarHBondContact O-CB 3.48Å; Q14-L18 WeakPolarHBondContact O-CG 3.48Å; Q14-L18 PolarHBondContact O-N 3.21Å; L18-R20 VanDerWaalsContact C-N 3.3Å; L18-R20 PolarHBondContact O-N 3.42Å; L18-R21 PolarHBondContact O-N 3.03Å; L18-I22 WeakPolarHBondContact O-CB 3.26Å; L18-I22 VanDerWaalsContact O-CG1 3.23Å; L18-I22 WeakPolarHBondContact O-CG1 3.39Å; L18-I22 PolarHBondContact O-N 3.08Å; L18-I358 HydrophobicContact CD1-CG2 4.48Å; L18-L367 HydrophobicContact CB-CD1 4.2Å; L18-I425 HydrophobicContact CD2-CD1 4.4Å
19R84.1Confident79.9Confident37 Ų3773.9 Ų73.914%0.1435%0.353CS..Hα-helixtrans-56.3-43.8175.7-177.8177174.6-141.5-10.4111.9T15 Y17 Q23 L367 S381 S383 D386T15-R19 VanDerWaalsContact O-CB 3.28Å; T15-R19 WeakPolarHBondContact O-CB 3.12Å; T15-R19 PolarHBondContact O-N 3.26Å; Y17-R19 PolarHBondContact O-N 3.18Å; R19-Q23 VanDerWaalsContact O-CG 3.3Å; R19-Q23 WeakPolarHBondContact O-CG 3.38Å; R19-Q23 PolarHBondContact O-N 3.27Å; R19-L367 HydrophobicContact CB-CD2 4.45Å; R19-S381 VanDerWaalsContact CZ-OG 3.29Å; R19-S381 PolarHBondContact NE-OG 2.69Å; R19-S381 PolarHBondContact NH2-OG 2.88Å; R19-S383 PolarHBondContact NH1-OG 3.06Å; R19-D386 IonicContact CZ-OD2 3.41Å; R19-D386 IonicContact NH1-OD2 3.04Å; R19-D386 PolarHBondContact NH1-OD2 3.09Å; R19-D386 VanDerWaalsContact NH1-OD2 3.17Å; R19-D386 PolarHBondContact NH2-O 3.03Å; R19-D386 IonicContact NH2-OD2 3.9Å; R19-D386 PolarHBondContact NH2-OD2 3.09Å
20R85Confident81.8Confident149 Ų14969.8 Ų69.856%0.56234%0.335SS*.Hα-helixtrans-65.3-46.4177.2-172-177-62.9152.71.4111.2T16 Y17 L18 I22 Q23 D24T16-R20 PolarHBondContact O-N 3.24Å; Y17-R20 WeakPolarHBondContact O-CB 3.19Å; Y17-R20 PolarHBondContact O-N 2.78Å; Y17-R20 VanDerWaalsContact O-N 3.13Å; L18-R20 VanDerWaalsContact C-N 3.3Å; L18-R20 PolarHBondContact O-N 3.42Å; R20-I22 VanDerWaalsContact C-N 3.31Å; R20-I22 PolarHBondContact O-N 2.84Å; R20-Q23 WeakPolarHBondContact O-CB 3.1Å; R20-Q23 PolarHBondContact O-N 3.4Å; R20-Q23 VanDerWaalsContact O-N 3.08Å; R20-D24 PolarHBondContact O-N 3.44Å; R20-D24 VanDerWaalsContact O-N 3.09Å
21R88.2Confident83.6Confident74 Ų7466 Ų6628%0.27931%0.314SS..Hα-helixtrans-60.5-40.8178.1-65.6-73.4-82.3147.9-4112Y17 L18 Q23 D24 I25 I425Y17-R21 HydrophobicContact CD1-CG 4.08Å; Y17-R21 HydrophobicContact CE1-CG 3.67Å; Y17-R21 HydrophobicContact CE2-CG 4.17Å; Y17-R21 HydrophobicContact CG-CG 4.48Å; Y17-R21 WeakPolarHBondContact O-CG 3.27Å; Y17-R21 PolarHBondContact O-N 2.97Å; Y17-R21 PolarHBondContact OH-NE 3.32Å; L18-R21 PolarHBondContact O-N 3.03Å; R21-Q23 VanDerWaalsContact C-N 3.32Å; R21-Q23 PolarHBondContact O-N 2.93Å; R21-D24 CarbonylContact O-C 3.57Å; R21-D24 PolarHBondContact O-N 3.2Å; R21-I25 WeakPolarHBondContact O-CG2 3.36Å; R21-I25 PolarHBondContact O-N 3.49Å; R21-I425 HydrophobicContact CB-CG2 3.75Å; R21-I425 HydrophobicContact CG-CG2 4.41Å; R21-I425 PolarHBondContact NH2-O 2.83Å
22I89.2Confident85.3Confident4 Ų460.8 Ų60.82%0.02130%0.301CS..Hα-helixtrans-63.8-36.9174.8-67.2170.3000111.6L18 R20 D24 I25 T354 L367 C368 F370 W404 I425L18-I22 WeakPolarHBondContact O-CB 3.26Å; L18-I22 VanDerWaalsContact O-CG1 3.23Å; L18-I22 WeakPolarHBondContact O-CG1 3.39Å; L18-I22 PolarHBondContact O-N 3.08Å; R20-I22 VanDerWaalsContact C-N 3.31Å; R20-I22 PolarHBondContact O-N 2.84Å; I22-D24 PolarHBondContact O-N 3.43Å; I22-I25 VanDerWaalsContact O-CG1 3.29Å; I22-I25 WeakPolarHBondContact O-CG1 3.24Å; I22-I25 WeakPolarHBondContact O-CG2 3.28Å; I22-T354 HydrophobicContact CD1-CG2 3.82Å; I22-L367 HydrophobicContact CD1-CD1 4.05Å; I22-C368 HydrophobicContact CG2-CB 3.83Å; I22-C368 VanDerWaalsContact CG2-SG 3.53Å; I22-F370 HydrophobicContact CG2-CE1 3.73Å; I22-F370 HydrophobicContact CG2-CZ 3.55Å; I22-W404 HydrophobicContact CD1-CH2 4.28Å; I22-W404 HydrophobicContact CD1-CZ2 4.38Å; I22-W404 HydrophobicContact CG1-CH2 4.29Å; I22-I425 HydrophobicContact CD1-CD1 4.04Å; I22-I425 HydrophobicContact CG1-CD1 3.39Å; I22-I425 HydrophobicContact CG1-CG1 3.98Å
23Q87.5Confident86.9Confident42 Ų4254.9 Ų54.920%0.19628%0.275CS..Hα-helixtrans-67.7-24.5174.1-71.7168.411.200112.1R19 R20 R21 S381 S388 K390R19-Q23 VanDerWaalsContact O-CG 3.3Å; R19-Q23 WeakPolarHBondContact O-CG 3.38Å; R19-Q23 PolarHBondContact O-N 3.27Å; R20-Q23 WeakPolarHBondContact O-CB 3.1Å; R20-Q23 PolarHBondContact O-N 3.4Å; R20-Q23 VanDerWaalsContact O-N 3.08Å; R21-Q23 VanDerWaalsContact C-N 3.32Å; R21-Q23 PolarHBondContact O-N 2.93Å; Q23-S381 PolarHBondContact NE2-OG 2.74Å; Q23-S388 PolarHBondContact NE2-OG 3.35Å; Q23-K390 WeakPolarHBondContact O-CD 3.4Å; Q23-K390 WeakPolarHBondContact O-CE 3.16Å; Q23-K390 PolarHBondContact O-NZ 2.75Å
24D89.3Confident88.3Confident99 Ų9952.5 Ų52.553%0.52926%0.259SS..THydrogen-bonded Turntrans-97.46.4-178.6-68.7-31.8000114.5R20 R21 I22 K390R20-D24 PolarHBondContact O-N 3.44Å; R20-D24 VanDerWaalsContact O-N 3.09Å; R21-D24 CarbonylContact O-C 3.57Å; R21-D24 PolarHBondContact O-N 3.2Å; I22-D24 PolarHBondContact O-N 3.43Å; D24-K390 IonicContact OD1-NZ 3.74Å
25I93Very high89.1Confident4 Ų449.3 Ų49.32%0.02124%0.244CC..  trans-60.7148.1177.967.3-176.4000111.9R21 I22 F370 I379 I392 L411 W423 I425R21-I25 WeakPolarHBondContact O-CG2 3.36Å; R21-I25 PolarHBondContact O-N 3.49Å; I22-I25 VanDerWaalsContact O-CG1 3.29Å; I22-I25 WeakPolarHBondContact O-CG1 3.24Å; I22-I25 WeakPolarHBondContact O-CG2 3.28Å; I25-F370 HydrophobicContact CD1-CE1 3.9Å; I25-I379 HydrophobicContact CD1-CD1 3.73Å; I25-I379 HydrophobicContact CG1-CD1 3.66Å; I25-I392 VanDerWaalsContact O-CD1 3.29Å; I25-I392 WeakPolarHBondContact O-CD1 3.48Å; I25-L411 HydrophobicContact CD1-CB 4.39Å; I25-L411 HydrophobicContact CD1-CD2 4.19Å; I25-W423 HydrophobicContact CB-CB 4.38Å; I25-W423 HydrophobicContact CD1-CB 4.09Å; I25-W423 HydrophobicContact CG1-CB 4.37Å; I25-I425 HydrophobicContact CG2-CG1 4.11Å
26D95.3Very high89.4Confident66 Ų6655.2 Ų55.235%0.35327%0.269SS..  trans-143.1167.5172.1-153-9.9000109.8D28 R394 W423D26-D28 PolarHBondContact O-N 3.27Å; D26-R394 VanDerWaalsContact CG-NH2 3.35Å; D26-R394 IonicContact OD1-CZ 3.34Å; D26-R394 IonicContact OD1-NE 2.7Å; D26-R394 PolarHBondContact OD1-NE 3.47Å; D26-R394 IonicContact OD1-NH2 3.23Å; D26-R394 PolarHBondContact OD1-NH2 2.99Å; D26-R394 IonicContact OD2-CZ 3.53Å; D26-R394 IonicContact OD2-NE 3.52Å; D26-R394 IonicContact OD2-NH2 2.7Å; D26-R394 PolarHBondContact OD2-NH2 2.8Å; D26-W423 VanDerWaalsContact C-CE3 3.46Å; D26-W423 WeakPolarHBondContact O-CA 3.41Å
27V96.2Very high89.4Confident13 Ų1352.8 Ų52.88%0.07926%0.255CS..  trans-66.1130.2176.41740000110R394 F421 T422 W423V27-R394 HydrophobicContact CB-CG 4.43Å; V27-R394 HydrophobicContact CG2-CB 3.77Å; V27-R394 HydrophobicContact CG2-CG 3.74Å; V27-F421 HydrophobicContact CG1-CB 3.97Å; V27-F421 HydrophobicContact CG1-CD1 3.81Å; V27-F421 HydrophobicContact CG1-CD2 4.49Å; V27-F421 HydrophobicContact CG1-CE1 4.43Å; V27-F421 HydrophobicContact CG1-CG 3.86Å; V27-F421 HydrophobicContact CG2-CB 3.9Å; V27-F421 HydrophobicContact CG2-CD2 4.02Å; V27-F421 HydrophobicContact CG2-CG 3.99Å; V27-T422 WeakPolarHBondContact CA-O 3.29Å; V27-W423 HydrophobicContact CG2-CD2 3.55Å; V27-W423 HydrophobicContact CG2-CE3 3.67Å; V27-W423 HydrophobicContact CG2-CG 4.33Å; V27-W423 HydrophobicContact CG2-CH2 3.51Å; V27-W423 HydrophobicContact CG2-CZ2 3.35Å; V27-W423 HydrophobicContact CG2-CZ3 3.64Å
28D95Very high89.3Confident20 Ų2055.5 Ų55.511%0.10728%0.276CS..  trans-90.1101.4165.9-167-20.5000109.7D26 G30 I31 T422 P424 P427 L428D26-D28 PolarHBondContact O-N 3.27Å; D28-G30 PolarHBondContact O-N 2.81Å; D28-G30 WeakPolarHBondContact OD1-CA 3.47Å; D28-G30 PolarHBondContact OD1-N 3.45Å; D28-I31 HydrophobicContact CB-CD1 4.08Å; D28-I31 HydrophobicContact CB-CG1 4.23Å; D28-I31 PolarHBondContact O-N 2.79Å; D28-I31 VanDerWaalsContact O-N 3.1Å; D28-T422 PolarHBondContact N-O 3.49Å; D28-P424 HydrophobicContact CB-CG 3.7Å; D28-P427 WeakPolarHBondContact OD2-CA 3.36Å; D28-L428 PolarHBondContact OD2-N 2.93Å
29H93Very high89.6Confident137 Ų13756 Ų5663%0.63428%0.28SS*.THydrogen-bonded Turntrans-70.7-8.9177.5-67.1-62.6000113.6I31H29-I31 VanDerWaalsContact C-N 3.25Å
30G92.8Very high90.1Very high14 Ų1458.7 Ų58.714%0.14430%0.295CS..THydrogen-bonded Turntrans-71.5-19.7168.300000112.8D28 S78 V79D28-G30 PolarHBondContact O-N 2.81Å; D28-G30 WeakPolarHBondContact OD1-CA 3.47Å; D28-G30 PolarHBondContact OD1-N 3.45Å; G30-S78 CarbonylContact O-C 3.57Å; G30-S78 WeakPolarHBondContact O-CA 3.43Å; G30-S78 VanDerWaalsContact O-CB 3.29Å; G30-S78 WeakPolarHBondContact O-CB 3.35Å; G30-V79 PolarHBondContact O-N 3.33Å; G30-V79 VanDerWaalsContact O-O 3.09Å
31I95.4Very high90.6Very high12 Ų1251.6 Ų51.66%0.06227%0.268CS..EExtended strand (participates in β ladder)trans-98.2113.9177-54.7173.6000109.2D28 H29 F33 V79 T422 L428D28-I31 HydrophobicContact CB-CD1 4.08Å; D28-I31 HydrophobicContact CB-CG1 4.23Å; D28-I31 PolarHBondContact O-N 2.79Å; D28-I31 VanDerWaalsContact O-N 3.1Å; H29-I31 VanDerWaalsContact C-N 3.25Å; I31-F33 HydrophobicContact CG2-CE2 4.21Å; I31-V79 HydrophobicContact CB-CG2 4.21Å; I31-V79 HydrophobicContact CG1-CG2 3.87Å; I31-V79 HydrophobicContact CG2-CG2 4.12Å; I31-T422 HydrophobicContact CD1-CG2 3.76Å; I31-T422 WeakPolarHBondContact CG2-OG1 3.33Å; I31-L428 HydrophobicContact CD1-CD1 4.28Å; I31-L428 HydrophobicContact CD1-CG 4.38Å; I31-L428 HydrophobicContact CG1-CD1 3.59Å; I31-L428 HydrophobicContact CG1-CG 4.2Å
32A94.6Very high90.9Very high32 Ų3248.1 Ų48.126%0.26426%0.255SS..EExtended strand (participates in β ladder)trans-116.5146179.600000112.3V79 R80 H81A32-V79 PolarHBondContact N-O 3.09Å; A32-R80 CarbonylContact O-C 3.54Å; A32-R80 VanDerWaalsContact O-CA 3.28Å; A32-R80 WeakPolarHBondContact O-CA 3.3Å; A32-H81 PolarHBondContact O-N 3.45Å
33F96.3Very high91.3Very high24 Ų2447.9 Ų47.911%0.10525%0.254CS..EExtended strand (participates in β ladder)trans-110.9132.3169.6-68.9-96.5000110.1I31 F35 L54 F66 H81 Y412 L420 T422I31-F33 HydrophobicContact CG2-CE2 4.21Å; F33-F35 HydrophobicContact CB-CE1 4.47Å; F33-L54 HydrophobicContact CE1-CD2 4.02Å; F33-L54 HydrophobicContact CZ-CD2 4.25Å; F33-F66 HydrophobicContact CB-CE1 4.26Å; F33-F66 HydrophobicContact CB-CZ 4.43Å; F33-F66 HydrophobicContact CD1-CB 4.42Å; F33-F66 AromaticContact CD1-CD1 3.69Å; F33-F66 HydrophobicContact CD1-CD1 3.69Å; F33-F66 HydrophobicContact CD1-CD2 4.25Å; F33-F66 AromaticContact CD1-CE1 3.92Å; F33-F66 HydrophobicContact CD1-CE1 3.92Å; F33-F66 HydrophobicContact CD1-CE2 4.47Å; F33-F66 AromaticContact CD1-CG 3.86Å; F33-F66 HydrophobicContact CD1-CG 3.86Å; F33-F66 HydrophobicContact CD1-CZ 4.32Å; F33-F66 HydrophobicContact CE1-CB 4.28Å; F33-F66 HydrophobicContact CE1-CD1 4.35Å; F33-F66 HydrophobicContact CE1-CG 4.19Å; F33-H81 WeakPolarHBondContact CA-O 3.47Å; F33-H81 HydrophobicContact CD1-CB 3.56Å; F33-H81 HydrophobicContact CE1-CB 3.66Å; F33-H81 AromaticContact CE1-CD2 3.91Å; F33-H81 AromaticContact CE1-CG 3.79Å; F33-H81 HydrophobicContact CG-CB 4.29Å; F33-H81 HydrophobicContact CZ-CB 4.47Å; F33-H81 AromaticContact CZ-CD2 3.88Å; F33-Y412 HydrophobicContact CZ-CD1 4.28Å; F33-Y412 HydrophobicContact CZ-CE1 4.21Å; F33-L420 HydrophobicContact CB-CB 4.3Å; F33-L420 HydrophobicContact CB-CD2 3.87Å; F33-L420 HydrophobicContact CB-CG 4.26Å; F33-L420 HydrophobicContact CD1-CD2 3.55Å; F33-L420 HydrophobicContact CD1-CG 4.29Å; F33-L420 HydrophobicContact CD2-CB 4.25Å; F33-L420 HydrophobicContact CD2-CD2 3.83Å; F33-L420 HydrophobicContact CD2-CG 3.63Å; F33-L420 HydrophobicContact CE1-CD2 4.01Å; F33-L420 HydrophobicContact CE2-CD2 4.25Å; F33-L420 HydrophobicContact CE2-CG 3.99Å; F33-L420 HydrophobicContact CG-CB 4.35Å; F33-L420 HydrophobicContact CG-CD2 3.46Å; F33-L420 VanDerWaalsContact CG-CD2 3.46Å; F33-L420 HydrophobicContact CG-CG 3.8Å; F33-L420 HydrophobicContact CZ-CD2 4.34Å; F33-L420 HydrophobicContact CZ-CG 4.48Å; F33-T422 WeakPolarHBondContact CE2-OG1 3.28Å
34S91.7Very high91.8Very high36 Ų3645.9 Ų45.925%0.25225%0.245SC..EExtended strand (participates in β ladder)trans-118128.1177.155.60000112H81 T82 S83S34-H81 PolarHBondContact N-O 3.38Å; S34-H81 PolarHBondContact OG-O 2.87Å; S34-T82 PolarHBondContact OG-OG1 3.25Å; S34-S83 PolarHBondContact O-N 3.08Å; S34-S83 VanDerWaalsContact O-N 3.16Å
35F87.7Confident92.2Very high38 Ų3842 Ų4217%0.16722%0.224CC..  trans-139.4164.9179.141.6-90.8000110.4F33 S37 Y64 F66 G418F33-F35 HydrophobicContact CB-CE1 4.47Å; F35-S37 WeakPolarHBondContact CD2-O 3.44Å; F35-S37 WeakPolarHBondContact CE2-O 3.35Å; F35-S37 PolarHBondContact O-N 2.86Å; F35-Y64 HydrophobicContact CB-CD1 3.81Å; F35-Y64 HydrophobicContact CB-CD2 4.3Å; F35-Y64 HydrophobicContact CB-CE1 3.69Å; F35-Y64 HydrophobicContact CB-CE2 4.19Å; F35-Y64 HydrophobicContact CB-CG 4.1Å; F35-Y64 HydrophobicContact CD2-CE2 4.38Å; F35-Y64 HydrophobicContact CG-CE2 4.44Å; F35-F66 HydrophobicContact CB-CZ 4.17Å; F35-F66 AromaticContact CD1-CZ 3.91Å; F35-F66 HydrophobicContact CD1-CZ 3.91Å; F35-F66 HydrophobicContact CG-CZ 4.49Å; F35-G418 VanDerWaalsContact CZ-O 3.27Å; F35-G418 WeakPolarHBondContact CZ-O 3.46Å
36E81.4Confident92.5Very high154 Ų15442.7 Ų42.772%0.7223%0.228SC*.SBendtrans-70.6-29.9-168.8-62.2176.4157.900114
37S78.1Confident92.5Very high27 Ų2739.7 Ų39.719%0.18921%0.212CC..  trans-125.4120.9-172.8-175.30000112.4F35 T39 D60 Y64F35-S37 WeakPolarHBondContact CD2-O 3.44Å; F35-S37 WeakPolarHBondContact CE2-O 3.35Å; F35-S37 PolarHBondContact O-N 2.86Å; S37-T39 PolarHBondContact O-N 2.78Å; S37-T39 VanDerWaalsContact OG-CG2 3.24Å; S37-T39 WeakPolarHBondContact OG-CG2 3.48Å; S37-D60 WeakPolarHBondContact CB-OD2 3.37Å; S37-D60 PolarHBondContact OG-OD2 3.44Å; S37-Y64 VanDerWaalsContact CB-OH 3.25Å; S37-Y64 WeakPolarHBondContact CB-OH 3.17Å; S37-Y64 PolarHBondContact N-OH 2.87Å
38N77.6Confident92.2Very high150 Ų15043 Ų4380%0.80224%0.235SC*.  trans-80.548.2177.6-69.9-16.6000112.8
39T90.4Very high92Very high43 Ų4345.9 Ų45.926%0.26425%0.254SS..PPolyproline II helixtrans-96.7171.1177.862.70000112S37 L41 D60 G418S37-T39 PolarHBondContact O-N 2.78Å; S37-T39 VanDerWaalsContact OG-CG2 3.24Å; S37-T39 WeakPolarHBondContact OG-CG2 3.48Å; T39-L41 PolarHBondContact O-N 3.16Å; T39-D60 HydrophobicContact CG2-CB 4.07Å; T39-D60 VanDerWaalsContact CG2-OD2 3.31Å; T39-D60 WeakPolarHBondContact CG2-OD2 3.4Å; T39-D60 PolarHBondContact OG1-OD1 3.15Å; T39-D60 PolarHBondContact OG1-OD2 2.95Å; T39-G418 WeakPolarHBondContact O-CA 2.89Å
40Q93.8Very high92Very high94 Ų9443.9 Ų43.944%0.43925%0.245SC..PPolyproline II helixtrans-62.1131.4-178.3-53.7-172.115.300110.8S58 H59 A416Q40-S58 CarbonylContact O-C 3.52Å; Q40-S58 WeakPolarHBondContact O-CA 3.5Å; Q40-H59 HydrophobicContact CB-CB 3.91Å; Q40-H59 WeakPolarHBondContact O-CB 3.23Å; Q40-H59 PolarHBondContact O-N 3.43Å; Q40-A416 HydrophobicContact CB-CB 4.48Å; Q40-A416 VanDerWaalsContact CG-O 3.3Å; Q40-A416 WeakPolarHBondContact CG-O 3.36Å
41L96.1Very high92.1Very high0 Ų044.6 Ų44.60%025%0.247CC..EExtended strand (participates in β ladder)trans-84.6136.7172.2-55.3-177.4000109.1T39 V56 R400 C414 G415 L420T39-L41 PolarHBondContact O-N 3.16Å; L41-V56 HydrophobicContact CD1-CG1 3.94Å; L41-V56 HydrophobicContact CD2-CG1 3.96Å; L41-V56 HydrophobicContact CG-CG1 4.35Å; L41-R400 VanDerWaalsContact O-CG 3.27Å; L41-R400 WeakPolarHBondContact O-CG 3.49Å; L41-C414 HydrophobicContact CB-CB 3.89Å; L41-C414 HydrophobicContact CD1-CB 3.79Å; L41-G415 WeakPolarHBondContact CB-O 3.42Å; L41-G415 PolarHBondContact N-O 2.94Å; L41-G415 CarbonylContact O-C 3.59Å; L41-L420 HydrophobicContact CD1-CB 3.96Å
42C94.7Very high92.1Very high1 Ų148 Ų481%0.00726%0.259CS..EExtended strand (participates in β ladder)trans-109.8-32.8-169.5-720000113.6G57 L103 R400C42-G57 PolarHBondContact N-O 3.48Å; C42-L103 WeakPolarHBondContact CB-O 3.28Å; C42-L103 PolarHBondContact SG-O 2.72Å; C42-L103 VanDerWaalsContact SG-O 3.39Å; C42-R400 WeakPolarHBondContact O-CB 3.49Å; C42-R400 PolarHBondContact O-NH2 3.12Å
43D97.8Very high92.2Very high0 Ų047.6 Ų47.60%025%0.253CS..EExtended strand (participates in β ladder)trans-165.6163.2179.3-167.822.2000109.8G57 C105 V106 R350 A401D43-G57 PolarHBondContact N-O 2.81Å; D43-G57 PolarHBondContact O-N 2.99Å; D43-C105 VanDerWaalsContact OD2-CA 3.22Å; D43-C105 WeakPolarHBondContact OD2-CA 3.37Å; D43-C105 PolarHBondContact OD2-SG 2.88Å; D43-C105 VanDerWaalsContact OD2-SG 3.41Å; D43-V106 HydrophobicContact CB-CG2 4.22Å; D43-V106 PolarHBondContact OD2-N 2.88Å; D43-R350 IonicContact OD1-CZ 3.46Å; D43-R350 IonicContact OD1-NE 3.26Å; D43-R350 PolarHBondContact OD1-NE 2.75Å; D43-R350 IonicContact OD1-NH2 3.53Å; D43-R350 PolarHBondContact OD1-NH2 3.38Å; D43-R350 IonicContact OD2-CZ 3.69Å; D43-R350 IonicContact OD2-NE 3.47Å; D43-R350 IonicContact OD2-NH2 3.79Å; D43-R350 PolarHBondContact OD2-NH2 3.49Å; D43-A401 WeakPolarHBondContact OD1-CB 3.4Å
44M98.3Very high92.3Very high0 Ų046.4 Ų46.40%025%0.248CC..EExtended strand (participates in β ladder)trans-154.3160.617273.5-169.1-175.300111.7L55 V56 R350 A401 V403 Y412 C414 L420M44-L55 CarbonylContact C-O 3.59Å; M44-L55 WeakPolarHBondContact CA-O 3.39Å; M44-L55 VanDerWaalsContact CB-O 3.28Å; M44-L55 WeakPolarHBondContact CB-O 3.46Å; M44-V56 HydrophobicContact CB-CB 4.46Å; M44-V56 HydrophobicContact CB-CG1 4.46Å; M44-V56 HydrophobicContact CB-CG2 4.12Å; M44-R350 WeakPolarHBondContact O-CD 3.45Å; M44-R350 PolarHBondContact O-NE 2.86Å; M44-A401 HydrophobicContact CE-CB 4.38Å; M44-A401 HydrophobicContact CG-CB 3.85Å; M44-V403 HydrophobicContact CE-CB 3.84Å; M44-V403 HydrophobicContact CE-CG2 3.72Å; M44-V403 HydrophobicContact CG-CG2 3.8Å; M44-V403 WeakPolarHBondContact O-CG2 3.45Å; M44-Y412 WeakPolarHBondContact CE-O 3.49Å; M44-C414 HydrophobicContact SD-CB 3.64Å; M44-L420 HydrophobicContact SD-CD1 3.73Å
45T98.2Very high92.7Very high17 Ų1744.7 Ų44.710%0.10424%0.236CC..EExtended strand (participates in β ladder)trans-151.7149.1174-171.90000110L55 V106 W108T45-L55 HydrophobicContact CG2-CB 3.89Å; T45-L55 HydrophobicContact CG2-CD2 3.98Å; T45-L55 HydrophobicContact CG2-CG 4.48Å; T45-L55 PolarHBondContact N-O 3.24Å; T45-L55 PolarHBondContact O-N 2.84Å; T45-V106 HydrophobicContact CG2-CG2 4.39Å; T45-W108 HydrophobicContact CG2-CG 4.17Å
46I97.6Very high93.2Very high19 Ų1943 Ų4310%0.09723%0.228CC..EExtended strand (participates in β ladder)trans-97.6152166.5-160.5167.3000109.2S51 L53 L54 V403 N405 Y412I46-S51 WeakPolarHBondContact CD1-O 3.34Å; I46-L53 WeakPolarHBondContact CA-O 3.35Å; I46-L54 HydrophobicContact CB-CD1 4.33Å; I46-V403 HydrophobicContact CB-CG1 3.95Å; I46-V403 HydrophobicContact CG2-CG1 3.53Å; I46-N405 HydrophobicContact CD1-CB 3.94Å; I46-N405 WeakPolarHBondContact CD1-ND2 3.29Å; I46-Y412 HydrophobicContact CD1-CE2 4.19Å
47D96.1Very high93.8Very high2 Ų235.6 Ų35.61%0.01119%0.194CC..  trans-6714517579.6-80.9000110.2V49 E50 S51 R52 L53 W108D47-V49 VanDerWaalsContact C-N 3.34Å; D47-V49 PolarHBondContact OD2-N 2.89Å; D47-V49 VanDerWaalsContact OD2-N 3.07Å; D47-E50 PolarHBondContact OD2-N 2.81Å; D47-S51 WeakPolarHBondContact O-CA 3.45Å; D47-S51 PolarHBondContact O-N 3.49Å; D47-S51 PolarHBondContact OD1-N 3.41Å; D47-S51 PolarHBondContact OD2-N 3.47Å; D47-S51 VanDerWaalsContact OD2-N 3.13Å; D47-R52 PolarHBondContact OD1-N 2.77Å; D47-L53 HydrophobicContact CB-CB 4.44Å; D47-L53 PolarHBondContact N-O 2.79Å; D47-L53 PolarHBondContact OD1-N 2.83Å; D47-W108 VanDerWaalsContact CA-CD1 3.41Å; D47-W108 HydrophobicContact CB-CD2 4.38Å; D47-W108 HydrophobicContact CB-CG 4.12Å
48S89.4Confident94.6Very high82 Ų8234.3 Ų34.357%0.57319%0.185SC*.SBendtrans-87.3-2.3-177.447.40000114.1P110S48-P110 PolarHBondContact OG-O 3.11Å
49V90.9Very high95.2Very high81 Ų8131.4 Ų31.449%0.49117%0.166SC..SBendtrans-97.7-52.1-169.6-176.90000111D47 V111D47-V49 VanDerWaalsContact C-N 3.34Å; D47-V49 PolarHBondContact OD2-N 2.89Å; D47-V49 VanDerWaalsContact OD2-N 3.07Å; V49-V111 WeakPolarHBondContact CG2-O 2.86Å
50E92.7Very high95.2Very high96 Ų9631 Ų3145%0.44916%0.162SC..SBendtrans-111.3-16.1-178.6-59.9-173.7163.100111.8D47 R52 R407D47-E50 PolarHBondContact OD2-N 2.81Å; E50-R52 VanDerWaalsContact C-N 3.27Å; E50-R52 HydrophobicContact CB-CB 4.01Å; E50-R52 PolarHBondContact O-N 3.43Å; E50-R407 WeakPolarHBondContact O-CD 3.11Å
51S94.6Very high95Very high28 Ų2826.6 Ų26.620%0.19614%0.142CC..SBendtrans5643-175-53.20000112.2I46 D47 N405I46-S51 WeakPolarHBondContact CD1-O 3.34Å; D47-S51 WeakPolarHBondContact O-CA 3.45Å; D47-S51 PolarHBondContact O-N 3.49Å; D47-S51 PolarHBondContact OD1-N 3.41Å; D47-S51 PolarHBondContact OD2-N 3.47Å; D47-S51 VanDerWaalsContact OD2-N 3.13Å; S51-N405 WeakPolarHBondContact CB-OD1 3.38Å; S51-N405 PolarHBondContact O-ND2 3.43Å
52R95.8Very high94.9Very high83 Ų8328.2 Ų28.231%0.31315%0.149SC..  trans-124.2-40.4-169.8177.5179.7172.1-171.43.3113.1D47 E50 D67 V68 E69D47-R52 PolarHBondContact OD1-N 2.77Å; E50-R52 VanDerWaalsContact C-N 3.27Å; E50-R52 HydrophobicContact CB-CB 4.01Å; E50-R52 PolarHBondContact O-N 3.43Å; R52-D67 WeakPolarHBondContact CG-OD1 3.36Å; R52-D67 IonicContact CZ-OD1 3.57Å; R52-D67 IonicContact CZ-OD2 2.76Å; R52-D67 VanDerWaalsContact NE-CG 3.27Å; R52-D67 IonicContact NE-OD1 3Å; R52-D67 PolarHBondContact NE-OD1 2.81Å; R52-D67 IonicContact NE-OD2 3.39Å; R52-D67 PolarHBondContact NE-OD2 3.2Å; R52-D67 IonicContact NH2-OD1 3.45Å; R52-D67 IonicContact NH2-OD2 2.67Å; R52-D67 PolarHBondContact NH2-OD2 3.24Å; R52-V68 VanDerWaalsContact O-CG2 3.28Å; R52-V68 WeakPolarHBondContact O-CG2 3.41Å; R52-V68 PolarHBondContact O-N 2.94Å; R52-E69 WeakPolarHBondContact CD-OE2 3.27Å; R52-E69 HydrophobicContact CG-CB 4.18Å; R52-E69 HydrophobicContact CG-CG 4.02Å; R52-E69 IonicContact NE-OE2 3.17Å
53L97.9Very high95Very high24 Ų2428.1 Ų28.113%0.12615%0.149CC..EExtended strand (participates in β ladder)trans-97110.9-174.4-61.3-178.1000110.8I46 D47 I65 F66 D67 I84 W108I46-L53 WeakPolarHBondContact CA-O 3.35Å; D47-L53 HydrophobicContact CB-CB 4.44Å; D47-L53 PolarHBondContact N-O 2.79Å; D47-L53 PolarHBondContact OD1-N 2.83Å; L53-I65 HydrophobicContact CD2-CG2 4.48Å; L53-F66 CarbonylContact C-O 3.54Å; L53-F66 WeakPolarHBondContact CA-O 3.09Å; L53-D67 HydrophobicContact CD2-CB 4.33Å; L53-I84 HydrophobicContact CD2-CD1 4.16Å; L53-W108 HydrophobicContact CB-CH2 4.49Å; L53-W108 HydrophobicContact CB-CZ2 3.84Å; L53-W108 PolarHBondContact O-NE1 3.27Å
54L98.5Very high94.9Very high0 Ų028.1 Ų28.10%015%0.149CC..EExtended strand (participates in β ladder)trans-92.6117.5176.2-175.470.7000110F33 I46 V56 I65 F66 V68 Y412 L420F33-L54 HydrophobicContact CE1-CD2 4.02Å; F33-L54 HydrophobicContact CZ-CD2 4.25Å; I46-L54 HydrophobicContact CB-CD1 4.33Å; L54-V56 HydrophobicContact CD2-CG2 4.17Å; L54-V56 HydrophobicContact CG-CG2 3.98Å; L54-I65 WeakPolarHBondContact O-CA 3.24Å; L54-F66 HydrophobicContact CB-CB 4.31Å; L54-F66 PolarHBondContact N-O 3Å; L54-F66 PolarHBondContact O-N 3.43Å; L54-V68 HydrophobicContact CB-CG1 3.8Å; L54-Y412 HydrophobicContact CD1-CD2 4.13Å; L54-Y412 HydrophobicContact CD2-CD2 4.48Å; L54-Y412 HydrophobicContact CD2-CG 4.3Å; L54-L420 HydrophobicContact CD2-CD1 4.28Å; L54-L420 HydrophobicContact CD2-CD2 3.94Å
55L98.4Very high94.9Very high0 Ų028.3 Ų28.30%015%0.15CC..EExtended strand (participates in β ladder)trans-97.4128.6176.1-171.470.7000109.9M44 T45 I63 Y64 I65 V106 W108 F116M44-L55 CarbonylContact C-O 3.59Å; M44-L55 WeakPolarHBondContact CA-O 3.39Å; M44-L55 VanDerWaalsContact CB-O 3.28Å; M44-L55 WeakPolarHBondContact CB-O 3.46Å; T45-L55 HydrophobicContact CG2-CB 3.89Å; T45-L55 HydrophobicContact CG2-CD2 3.98Å; T45-L55 HydrophobicContact CG2-CG 4.48Å; T45-L55 PolarHBondContact N-O 3.24Å; T45-L55 PolarHBondContact O-N 2.84Å; L55-I63 HydrophobicContact CD1-CG2 3.34Å; L55-I63 HydrophobicContact CG-CG2 3.92Å; L55-Y64 CarbonylContact C-O 3.5Å; L55-Y64 WeakPolarHBondContact CA-O 3.35Å; L55-I65 HydrophobicContact CD1-CD1 4.4Å; L55-I65 HydrophobicContact CD1-CG1 3.69Å; L55-V106 HydrophobicContact CD2-CB 3.9Å; L55-V106 HydrophobicContact CD2-CG2 4.19Å; L55-V106 HydrophobicContact CG-CB 4.41Å; L55-V106 HydrophobicContact CG-CG2 4.32Å; L55-W108 HydrophobicContact CB-CD2 4.45Å; L55-W108 HydrophobicContact CB-CZ2 3.76Å; L55-W108 HydrophobicContact CD1-CH2 4.24Å; L55-W108 HydrophobicContact CD1-CZ2 4.02Å; L55-W108 HydrophobicContact CD2-CD2 4.31Å; L55-W108 HydrophobicContact CG-CZ2 4.35Å; L55-F116 HydrophobicContact CD1-CD1 4.46Å; L55-F116 HydrophobicContact CD1-CD2 4.16Å; L55-F116 HydrophobicContact CD1-CE2 4.28Å; L55-F116 HydrophobicContact CD1-CG 4.25Å; L55-F116 HydrophobicContact CD1-CZ 4.47Å; L55-F116 HydrophobicContact CD2-CB 3.78Å; L55-F116 HydrophobicContact CD2-CD2 3.88Å; L55-F116 HydrophobicContact CD2-CG 3.92Å
56V98.3Very high94.9Very high1 Ų127.6 Ų27.61%0.00615%0.145CC..EExtended strand (participates in β ladder)trans-132.5122.8-174.5-174.40000109.9L41 M44 L54 I63 Y64 F66 L420L41-V56 HydrophobicContact CD1-CG1 3.94Å; L41-V56 HydrophobicContact CD2-CG1 3.96Å; L41-V56 HydrophobicContact CG-CG1 4.35Å; M44-V56 HydrophobicContact CB-CB 4.46Å; M44-V56 HydrophobicContact CB-CG1 4.46Å; M44-V56 HydrophobicContact CB-CG2 4.12Å; L54-V56 HydrophobicContact CD2-CG2 4.17Å; L54-V56 HydrophobicContact CG-CG2 3.98Å; V56-I63 CarbonylContact O-C 3.58Å; V56-I63 WeakPolarHBondContact O-CA 3.41Å; V56-Y64 PolarHBondContact N-O 2.95Å; V56-Y64 PolarHBondContact O-N 2.81Å; V56-F66 HydrophobicContact CB-CE2 4.33Å; V56-F66 HydrophobicContact CG2-CD2 3.98Å; V56-F66 HydrophobicContact CG2-CE2 3.91Å; V56-L420 HydrophobicContact CG2-CD2 3.94Å
57G96Very high94.8Very high0 Ų027.2 Ų27.20%014%0.143CC..EExtended strand (participates in β ladder)trans-101.5138.4177.500000112.6C42 D43C42-G57 PolarHBondContact N-O 3.48Å; D43-G57 PolarHBondContact N-O 2.81Å; D43-G57 PolarHBondContact O-N 2.99Å
58S93.9Very high94.8Very high0 Ų027.7 Ų27.70%015%0.146CC..EExtended strand (participates in β ladder)trans-112.7166.4178.561.60000113.8Q40 D60 G61 H62 L103Q40-S58 CarbonylContact O-C 3.52Å; Q40-S58 WeakPolarHBondContact O-CA 3.5Å; S58-D60 VanDerWaalsContact C-N 3.32Å; S58-D60 WeakPolarHBondContact CB-OD1 3.45Å; S58-D60 PolarHBondContact O-N 3.47Å; S58-D60 PolarHBondContact OG-OD1 3.44Å; S58-G61 PolarHBondContact O-N 3.37Å; S58-H62 PolarHBondContact N-O 2.99Å; S58-H62 WeakPolarHBondContact OG-CA 3.28Å; S58-H62 WeakPolarHBondContact OG-CB 3.48Å; S58-H62 PolarHBondContact OG-N 3.08Å; S58-H62 VanDerWaalsContact OG-N 3.09Å; S58-H62 PolarHBondContact OG-O 2.89Å; S58-L103 WeakPolarHBondContact O-CB 3.39Å; S58-L103 PolarHBondContact O-N 2.75Å
59H90.5Very high95.1Very high89 Ų8927.4 Ų27.441%0.41214%0.136SC..THydrogen-bonded Turntrans-75.5-18.2-178.8-170.7-82.1000113.4Q40 G61 P102Q40-H59 HydrophobicContact CB-CB 3.91Å; Q40-H59 WeakPolarHBondContact O-CB 3.23Å; Q40-H59 PolarHBondContact O-N 3.43Å; H59-G61 VanDerWaalsContact C-N 3.26Å; H59-P102 WeakPolarHBondContact O-CA 3.33Å; H59-P102 WeakPolarHBondContact O-CB 3.29Å
60D89.7Confident95.2Very high35 Ų3529 Ų2919%0.18714%0.142CC..THydrogen-bonded Turntrans-86.43.7172.361.38.3000113.1S37 T39 S58 H62 G100S37-D60 WeakPolarHBondContact CB-OD2 3.37Å; S37-D60 PolarHBondContact OG-OD2 3.44Å; T39-D60 HydrophobicContact CG2-CB 4.07Å; T39-D60 VanDerWaalsContact CG2-OD2 3.31Å; T39-D60 WeakPolarHBondContact CG2-OD2 3.4Å; T39-D60 PolarHBondContact OG1-OD1 3.15Å; T39-D60 PolarHBondContact OG1-OD2 2.95Å; S58-D60 VanDerWaalsContact C-N 3.32Å; S58-D60 WeakPolarHBondContact CB-OD1 3.45Å; S58-D60 PolarHBondContact O-N 3.47Å; S58-D60 PolarHBondContact OG-OD1 3.44Å; D60-H62 IonicContact OD1-CD2 3.5Å; D60-H62 PolarHBondContact OD1-CD2 2.9Å; D60-H62 IonicContact OD1-CG 2.64Å; D60-H62 PolarHBondContact OD1-N 3.25Å; D60-H62 VanDerWaalsContact OD1-N 3.14Å; D60-H62 IonicContact OD2-CD2 3.06Å; D60-G100 CarbonylContact O-C 3.52Å; D60-G100 WeakPolarHBondContact O-CA 3.38Å
61G90.4Very high95.2Very high0 Ų026.6 Ų26.60%013%0.134CC..SBendtrans90.5-0.8177.800000115S58 H59 N89 S101S58-G61 PolarHBondContact O-N 3.37Å; H59-G61 VanDerWaalsContact C-N 3.26Å; G61-N89 WeakPolarHBondContact O-CB 3.28Å; G61-N89 PolarHBondContact O-N 3.2Å; G61-S101 WeakPolarHBondContact CA-O 3.32Å; G61-S101 PolarHBondContact N-O 3.27Å
62H94Very high95.1Very high34 Ų3427.8 Ų27.816%0.15714%0.143CC..EExtended strand (participates in β ladder)trans-69.9146171.8-76.2-91.9000112.2S58 D60 Y64 S86 V87 L103S58-H62 PolarHBondContact N-O 2.99Å; S58-H62 WeakPolarHBondContact OG-CA 3.28Å; S58-H62 WeakPolarHBondContact OG-CB 3.48Å; S58-H62 PolarHBondContact OG-N 3.08Å; S58-H62 VanDerWaalsContact OG-N 3.09Å; S58-H62 PolarHBondContact OG-O 2.89Å; D60-H62 IonicContact OD1-CD2 3.5Å; D60-H62 PolarHBondContact OD1-CD2 2.9Å; D60-H62 IonicContact OD1-CG 2.64Å; D60-H62 PolarHBondContact OD1-N 3.25Å; D60-H62 VanDerWaalsContact OD1-N 3.14Å; D60-H62 IonicContact OD2-CD2 3.06Å; H62-Y64 HydrophobicContact CB-CD2 4.48Å; H62-Y64 HydrophobicContact CB-CE1 4.23Å; H62-Y64 HydrophobicContact CB-CE2 3.72Å; H62-S86 PolarHBondContact ND1-OG 2.69Å; H62-V87 CarbonylContact C-O 3.59Å; H62-V87 VanDerWaalsContact CA-O 3.32Å; H62-V87 WeakPolarHBondContact CA-O 3.41Å; H62-L103 VanDerWaalsContact O-CD1 3.24Å; H62-L103 WeakPolarHBondContact O-CD1 3.45Å
63I95.9Very high94.7Very high0 Ų029.5 Ų29.50%016%0.162CC..EExtended strand (participates in β ladder)trans-127116.7171.6-55.1171.7000106.1L55 V56 S86 V87 L103 F116 W128L55-I63 HydrophobicContact CD1-CG2 3.34Å; L55-I63 HydrophobicContact CG-CG2 3.92Å; V56-I63 CarbonylContact O-C 3.58Å; V56-I63 WeakPolarHBondContact O-CA 3.41Å; I63-S86 WeakPolarHBondContact O-CA 3.26Å; I63-V87 HydrophobicContact CB-CG2 3.76Å; I63-V87 HydrophobicContact CD1-CG2 4.26Å; I63-V87 HydrophobicContact CG1-CG2 4.37Å; I63-V87 PolarHBondContact N-O 3.31Å; I63-V87 PolarHBondContact O-N 2.73Å; I63-L103 HydrophobicContact CD1-CD1 4.05Å; I63-L103 HydrophobicContact CG1-CD1 3.37Å; I63-F116 HydrophobicContact CD1-CE2 3.88Å; I63-F116 HydrophobicContact CG2-CE2 3.91Å; I63-F116 HydrophobicContact CG2-CZ 4.41Å; I63-W128 HydrophobicContact CD1-CZ2 4.17Å
64Y96.9Very high93.8Very high0 Ų036.3 Ų36.30%019%0.186CC..EExtended strand (participates in β ladder)trans-101.1143.9-179.2-57.5-75.9000110.1F35 S37 L55 V56 H62 F66 S83F35-Y64 HydrophobicContact CB-CD1 3.81Å; F35-Y64 HydrophobicContact CB-CD2 4.3Å; F35-Y64 HydrophobicContact CB-CE1 3.69Å; F35-Y64 HydrophobicContact CB-CE2 4.19Å; F35-Y64 HydrophobicContact CB-CG 4.1Å; F35-Y64 HydrophobicContact CD2-CE2 4.38Å; F35-Y64 HydrophobicContact CG-CE2 4.44Å; S37-Y64 VanDerWaalsContact CB-OH 3.25Å; S37-Y64 WeakPolarHBondContact CB-OH 3.17Å; S37-Y64 PolarHBondContact N-OH 2.87Å; L55-Y64 CarbonylContact C-O 3.5Å; L55-Y64 WeakPolarHBondContact CA-O 3.35Å; V56-Y64 PolarHBondContact N-O 2.95Å; V56-Y64 PolarHBondContact O-N 2.81Å; H62-Y64 HydrophobicContact CB-CD2 4.48Å; H62-Y64 HydrophobicContact CB-CE1 4.23Å; H62-Y64 HydrophobicContact CB-CE2 3.72Å; Y64-F66 HydrophobicContact CG-CE2 4.49Å; Y64-S83 WeakPolarHBondContact CD1-OG 3.48Å
65I97.6Very high93.2Very high4 Ų439.1 Ų39.12%0.02121%0.206CC..EExtended strand (participates in β ladder)trans-118.4127.6172.2-57.6171000107.2L53 L54 L55 S83 I84 A85 W108 F116 T130 L133L53-I65 HydrophobicContact CD2-CG2 4.48Å; L54-I65 WeakPolarHBondContact O-CA 3.24Å; L55-I65 HydrophobicContact CD1-CD1 4.4Å; L55-I65 HydrophobicContact CD1-CG1 3.69Å; I65-S83 CarbonylContact O-C 3.46Å; I65-S83 WeakPolarHBondContact O-CA 3.48Å; I65-S83 PolarHBondContact O-OG 3.41Å; I65-I84 HydrophobicContact CB-CG1 4.24Å; I65-I84 HydrophobicContact CG2-CD1 3.94Å; I65-I84 HydrophobicContact CG2-CG1 3.94Å; I65-I84 VanDerWaalsContact O-CG1 3.23Å; I65-I84 WeakPolarHBondContact O-CG1 3.45Å; I65-I84 PolarHBondContact O-N 3.45Å; I65-A85 HydrophobicContact CB-CB 4.39Å; I65-A85 HydrophobicContact CD1-CB 4.32Å; I65-A85 PolarHBondContact N-O 2.96Å; I65-W108 HydrophobicContact CD1-CH2 4.07Å; I65-W108 HydrophobicContact CG1-CH2 4.29Å; I65-W108 HydrophobicContact CG2-CH2 4.31Å; I65-W108 HydrophobicContact CG2-CZ2 4.29Å; I65-F116 HydrophobicContact CD1-CE1 4.18Å; I65-T130 HydrophobicContact CD1-CG2 3.94Å; I65-L133 HydrophobicContact CD1-CD2 4.36Å
66F97.6Very high92.3Very high1 Ų146.9 Ų46.90%0.00425%0.247CC..EExtended strand (participates in β ladder)trans-116.7141.4173.6-60.9-89.8000109.9F33 F35 L53 L54 V56 Y64 H81 S83 L420F33-F66 HydrophobicContact CB-CE1 4.26Å; F33-F66 HydrophobicContact CB-CZ 4.43Å; F33-F66 HydrophobicContact CD1-CB 4.42Å; F33-F66 AromaticContact CD1-CD1 3.69Å; F33-F66 HydrophobicContact CD1-CD1 3.69Å; F33-F66 HydrophobicContact CD1-CD2 4.25Å; F33-F66 AromaticContact CD1-CE1 3.92Å; F33-F66 HydrophobicContact CD1-CE1 3.92Å; F33-F66 HydrophobicContact CD1-CE2 4.47Å; F33-F66 AromaticContact CD1-CG 3.86Å; F33-F66 HydrophobicContact CD1-CG 3.86Å; F33-F66 HydrophobicContact CD1-CZ 4.32Å; F33-F66 HydrophobicContact CE1-CB 4.28Å; F33-F66 HydrophobicContact CE1-CD1 4.35Å; F33-F66 HydrophobicContact CE1-CG 4.19Å; F35-F66 HydrophobicContact CB-CZ 4.17Å; F35-F66 AromaticContact CD1-CZ 3.91Å; F35-F66 HydrophobicContact CD1-CZ 3.91Å; F35-F66 HydrophobicContact CG-CZ 4.49Å; L53-F66 CarbonylContact C-O 3.54Å; L53-F66 WeakPolarHBondContact CA-O 3.09Å; L54-F66 HydrophobicContact CB-CB 4.31Å; L54-F66 PolarHBondContact N-O 3Å; L54-F66 PolarHBondContact O-N 3.43Å; V56-F66 HydrophobicContact CB-CE2 4.33Å; V56-F66 HydrophobicContact CG2-CD2 3.98Å; V56-F66 HydrophobicContact CG2-CE2 3.91Å; Y64-F66 HydrophobicContact CG-CE2 4.49Å; F66-H81 HydrophobicContact CD1-CB 4.11Å; F66-S83 VanDerWaalsContact CE1-N 3.28Å; F66-L420 HydrophobicContact CE2-CD2 4.27Å
67D96.7Very high91.6Very high12 Ų1250.7 Ų50.76%0.06427%0.267CS..EExtended strand (participates in β ladder)trans-90.5113.8162.4-168.7-16.6000108.5R52 L53 E69 D70 H81 I84R52-D67 WeakPolarHBondContact CG-OD1 3.36Å; R52-D67 IonicContact CZ-OD1 3.57Å; R52-D67 IonicContact CZ-OD2 2.76Å; R52-D67 VanDerWaalsContact NE-CG 3.27Å; R52-D67 IonicContact NE-OD1 3Å; R52-D67 PolarHBondContact NE-OD1 2.81Å; R52-D67 IonicContact NE-OD2 3.39Å; R52-D67 PolarHBondContact NE-OD2 3.2Å; R52-D67 IonicContact NH2-OD1 3.45Å; R52-D67 IonicContact NH2-OD2 2.67Å; R52-D67 PolarHBondContact NH2-OD2 3.24Å; L53-D67 HydrophobicContact CD2-CB 4.33Å; D67-E69 VanDerWaalsContact C-N 3.28Å; D67-E69 PolarHBondContact OD1-N 3.42Å; D67-D70 HydrophobicContact CB-CB 4.21Å; D67-H81 PolarHBondContact O-ND1 2.72Å; D67-I84 HydrophobicContact CB-CD1 4.32Å; D67-I84 HydrophobicContact CB-CG2 4.14Å
68V96Very high91.3Very high12 Ų1251.8 Ų51.87%0.07328%0.275CS..SBendtrans-80.2-11.8179.8-49.40000112.2R52 L54 H81 Y412R52-V68 VanDerWaalsContact O-CG2 3.28Å; R52-V68 WeakPolarHBondContact O-CG2 3.41Å; R52-V68 PolarHBondContact O-N 2.94Å; L54-V68 HydrophobicContact CB-CG1 3.8Å; V68-H81 PolarHBondContact O-CE1 3.35Å; V68-H81 VanDerWaalsContact O-CE1 3.22Å; V68-Y412 HydrophobicContact CG1-CE2 4.49Å
69E94.1Very high91.3Very high76 Ų7653 Ų5336%0.35528%0.282SS..SBendtrans-92.6-11.2176.1-71.1-171.8157.900112.8R52 D67 P71 R407 H408R52-E69 WeakPolarHBondContact CD-OE2 3.27Å; R52-E69 HydrophobicContact CG-CB 4.18Å; R52-E69 HydrophobicContact CG-CG 4.02Å; R52-E69 IonicContact NE-OE2 3.17Å; D67-E69 VanDerWaalsContact C-N 3.28Å; D67-E69 PolarHBondContact OD1-N 3.42Å; E69-P71 VanDerWaalsContact O-CD 3.28Å; E69-P71 WeakPolarHBondContact O-CD 3.27Å; E69-R407 IonicContact OE1-CZ 3.53Å; E69-R407 IonicContact OE1-NE 3.72Å; E69-R407 PolarHBondContact OE1-NE 2.81Å; E69-R407 IonicContact OE1-NH2 3.54Å; E69-R407 PolarHBondContact OE1-NH2 3.2Å; E69-H408 WeakPolarHBondContact CG-NE2 3.48Å; E69-H408 IonicContact OE1-CE1 3.85Å; E69-H408 PolarHBondContact OE1-CE1 2.83Å; E69-H408 IonicContact OE1-NE2 2.93Å
70D92.9Very high91.5Very high114 Ų11452 Ų5261%0.6128%0.275SS*.  trans-118.762.7-179.4-167.727.6000113.4D67D67-D70 HydrophobicContact CB-CB 4.21Å
71P93.3Very high91.8Very high46 Ų4651 Ų5130%0.29927%0.268SS..PPolyproline II helixtrans-74.2143.1171.726.1-28.2000112.5E69 V79 H81E69-P71 VanDerWaalsContact O-CD 3.28Å; E69-P71 WeakPolarHBondContact O-CD 3.27Å; P71-V79 HydrophobicContact CB-CB 3.91Å; P71-V79 HydrophobicContact CB-CG2 4.25Å; P71-H81 VanDerWaalsContact CB-CE1 3.49Å; P71-H81 WeakPolarHBondContact CB-CE1 3.5Å
72S92.1Very high92.1Very high53 Ų5354.8 Ų54.837%0.37129%0.292SS..EExtended strand (participates in β ladder)trans-79130.8164.162.50000110.8W74 V79 R80S72-W74 PolarHBondContact O-N 3.05Å; S72-V79 CarbonylContact O-C 3.52Å; S72-V79 WeakPolarHBondContact O-CA 3.32Å; S72-R80 PolarHBondContact N-O 2.84Å; S72-R80 PolarHBondContact O-N 3.22Å; S72-R80 PolarHBondContact OG-O 2.78Å
73V88.3Confident92.2Very high118 Ų11854.4 Ų54.472%0.71529%0.293SS*.EExtended strand (participates in β ladder)trans-70.6123.3173179.60000108.9S75V73-S75 WeakPolarHBondContact CG1-O 3.44Å
74W77.7Confident92.1Very high167 Ų16759.1 Ų59.163%0.63332%0.317SS*.EExtended strand (participates in β ladder)trans-103.6-37-178.9-173.5-94.2000112.2S72 S78 R80S72-W74 PolarHBondContact O-N 3.05Å; W74-S78 PolarHBondContact N-O 2.99Å; W74-R80 HydrophobicContact CB-CB 4.46Å; W74-R80 VanDerWaalsContact CE3-NH1 3.26Å; W74-R80 VanDerWaalsContact CZ2-NH1 3.31Å
75S86.2Confident92Very high60 Ų6059.9 Ų59.942%0.4232%0.324SS..EExtended strand (participates in β ladder)trans-151-178.6170.878.60000110.4V73 D77 S78V73-S75 WeakPolarHBondContact CG1-O 3.44Å; S75-D77 PolarHBondContact O-N 3.33Å; S75-S78 WeakPolarHBondContact CB-OG 3.44Å; S75-S78 PolarHBondContact N-O 3.28Å; S75-S78 VanDerWaalsContact N-O 3.11Å; S75-S78 PolarHBondContact N-OG 3.08Å; S75-S78 PolarHBondContact O-N 3.03Å; S75-S78 VanDerWaalsContact O-O 3.11Å; S75-S78 WeakPolarHBondContact OG-CB 3.26Å; S75-S78 PolarHBondContact OG-N 2.7Å; S75-S78 PolarHBondContact OG-OG 2.87Å
76L80.8Confident91.8Very high163 Ų16361.4 Ų61.485%0.85334%0.335SS*.THydrogen-bonded Turntrans-53.1-38.8-178.8-173.564.7000113.2
77D83.1Confident91.6Very high80 Ų8062 Ų6243%0.42834%0.338SS..THydrogen-bonded Turntrans-120.621.3-177.2-54.2-53.8000112.1S75S75-D77 PolarHBondContact O-N 3.33Å
78S90.1Very high91.3Very high24 Ų2462.7 Ų62.717%0.16834%0.343CS..EExtended strand (participates in β ladder)trans-140.9141.617873.70000113.9G30 W74 S75G30-S78 CarbonylContact O-C 3.57Å; G30-S78 WeakPolarHBondContact O-CA 3.43Å; G30-S78 VanDerWaalsContact O-CB 3.29Å; G30-S78 WeakPolarHBondContact O-CB 3.35Å; W74-S78 PolarHBondContact N-O 2.99Å; S75-S78 WeakPolarHBondContact CB-OG 3.44Å; S75-S78 PolarHBondContact N-O 3.28Å; S75-S78 VanDerWaalsContact N-O 3.11Å; S75-S78 PolarHBondContact N-OG 3.08Å; S75-S78 PolarHBondContact O-N 3.03Å; S75-S78 VanDerWaalsContact O-O 3.11Å; S75-S78 WeakPolarHBondContact OG-CB 3.26Å; S75-S78 PolarHBondContact OG-N 2.7Å; S75-S78 PolarHBondContact OG-OG 2.87Å
79V94.3Very high90.7Very high24 Ų2462.6 Ų62.615%0.14534%0.343CS..EExtended strand (participates in β ladder)trans-126.4152.7179.6-58.10000110.2G30 I31 A32 P71 S72 L428G30-V79 PolarHBondContact O-N 3.33Å; G30-V79 VanDerWaalsContact O-O 3.09Å; I31-V79 HydrophobicContact CB-CG2 4.21Å; I31-V79 HydrophobicContact CG1-CG2 3.87Å; I31-V79 HydrophobicContact CG2-CG2 4.12Å; A32-V79 PolarHBondContact N-O 3.09Å; P71-V79 HydrophobicContact CB-CB 3.91Å; P71-V79 HydrophobicContact CB-CG2 4.25Å; S72-V79 CarbonylContact O-C 3.52Å; S72-V79 WeakPolarHBondContact O-CA 3.32Å; V79-L428 HydrophobicContact CB-CD1 4.39Å; V79-L428 HydrophobicContact CG1-CD1 3.97Å; V79-L428 HydrophobicContact CG2-CD1 3.7Å
80R94.8Very high89.9Confident70 Ų7064.9 Ų64.926%0.26435%0.348SS..EExtended strand (participates in β ladder)trans-133.4121.7179.1-178.3169.6-70.8157.74.2111.5A32 S72 W74A32-R80 CarbonylContact O-C 3.54Å; A32-R80 VanDerWaalsContact O-CA 3.28Å; A32-R80 WeakPolarHBondContact O-CA 3.3Å; S72-R80 PolarHBondContact N-O 2.84Å; S72-R80 PolarHBondContact O-N 3.22Å; S72-R80 PolarHBondContact OG-O 2.78Å; W74-R80 HydrophobicContact CB-CB 4.46Å; W74-R80 VanDerWaalsContact CE3-NH1 3.26Å; W74-R80 VanDerWaalsContact CZ2-NH1 3.31Å
81H96Very high88.5Confident12 Ų1261.3 Ų61.36%0.05633%0.331CS..EExtended strand (participates in β ladder)trans-86.2119.9167.7-61.5-86.1000109.2A32 F33 S34 F66 D67 V68 P71A32-H81 PolarHBondContact O-N 3.45Å; F33-H81 WeakPolarHBondContact CA-O 3.47Å; F33-H81 HydrophobicContact CD1-CB 3.56Å; F33-H81 HydrophobicContact CE1-CB 3.66Å; F33-H81 AromaticContact CE1-CD2 3.91Å; F33-H81 AromaticContact CE1-CG 3.79Å; F33-H81 HydrophobicContact CG-CB 4.29Å; F33-H81 HydrophobicContact CZ-CB 4.47Å; F33-H81 AromaticContact CZ-CD2 3.88Å; S34-H81 PolarHBondContact N-O 3.38Å; S34-H81 PolarHBondContact OG-O 2.87Å; F66-H81 HydrophobicContact CD1-CB 4.11Å; D67-H81 PolarHBondContact O-ND1 2.72Å; V68-H81 PolarHBondContact O-CE1 3.35Å; V68-H81 VanDerWaalsContact O-CE1 3.22Å; P71-H81 VanDerWaalsContact CB-CE1 3.49Å; P71-H81 WeakPolarHBondContact CB-CE1 3.5Å
82T95.3Very high86.7Confident81 Ų8169.4 Ų69.450%0.49736%0.361SS..EExtended strand (participates in β ladder)trans-96.9141.8171.5-56.30000108.9S34 I84S34-T82 PolarHBondContact OG-OG1 3.25Å; T82-I84 PolarHBondContact O-N 3.43Å; T82-I84 VanDerWaalsContact O-N 3.09Å
83S95.5Very high84.9Confident25 Ų2570.2 Ų70.218%0.17537%0.367CS..PPolyproline II helixtrans-57.4116.6174.5-165.50000109.5S34 Y64 I65 F66 A85S34-S83 PolarHBondContact O-N 3.08Å; S34-S83 VanDerWaalsContact O-N 3.16Å; Y64-S83 WeakPolarHBondContact CD1-OG 3.48Å; I65-S83 CarbonylContact O-C 3.46Å; I65-S83 WeakPolarHBondContact O-CA 3.48Å; I65-S83 PolarHBondContact O-OG 3.41Å; F66-S83 VanDerWaalsContact CE1-N 3.28Å; S83-A85 VanDerWaalsContact C-N 3.3Å; S83-A85 PolarHBondContact OG-O 3.32Å
84I95Very high83Confident100 Ų10069.7 Ų69.751%0.51337%0.368SS..SBendtrans-74.4-27.5179.458.2160.7000111.4L53 I65 D67 T82L53-I84 HydrophobicContact CD2-CD1 4.16Å; I65-I84 HydrophobicContact CB-CG1 4.24Å; I65-I84 HydrophobicContact CG2-CD1 3.94Å; I65-I84 HydrophobicContact CG2-CG1 3.94Å; I65-I84 VanDerWaalsContact O-CG1 3.23Å; I65-I84 WeakPolarHBondContact O-CG1 3.45Å; I65-I84 PolarHBondContact O-N 3.45Å; D67-I84 HydrophobicContact CB-CD1 4.32Å; D67-I84 HydrophobicContact CB-CG2 4.14Å; T82-I84 PolarHBondContact O-N 3.43Å; T82-I84 VanDerWaalsContact O-N 3.09Å
85A94.6Very high81.6Confident16 Ų1666.1 Ų66.113%0.13238%0.384CS..EExtended strand (participates in β ladder)trans-150.2154.1173.600000110.7I65 S83 L133I65-A85 HydrophobicContact CB-CB 4.39Å; I65-A85 HydrophobicContact CD1-CB 4.32Å; I65-A85 PolarHBondContact N-O 2.96Å; S83-A85 VanDerWaalsContact C-N 3.3Å; S83-A85 PolarHBondContact OG-O 3.32Å; A85-L133 HydrophobicContact CB-CD1 3.81Å; A85-L133 HydrophobicContact CB-CD2 3.54Å; A85-L133 HydrophobicContact CB-CG 4.34Å
86S93.6Very high79.7Confident36 Ų3670.5 Ų70.525%0.25240%0.401SS..EExtended strand (participates in β ladder)trans-141.8133176.91740000108.5H62 I63H62-S86 PolarHBondContact ND1-OG 2.69Å; I63-S86 WeakPolarHBondContact O-CA 3.26Å
87V93.3Very high77.9Confident12 Ų1270.6 Ų70.67%0.07340%0.399CS..EExtended strand (participates in β ladder)trans-123.5159.5170.2-600000109.6H62 I63 F116 W128 L133H62-V87 CarbonylContact C-O 3.59Å; H62-V87 VanDerWaalsContact CA-O 3.32Å; H62-V87 WeakPolarHBondContact CA-O 3.41Å; I63-V87 HydrophobicContact CB-CG2 3.76Å; I63-V87 HydrophobicContact CD1-CG2 4.26Å; I63-V87 HydrophobicContact CG1-CG2 4.37Å; I63-V87 PolarHBondContact N-O 3.31Å; I63-V87 PolarHBondContact O-N 2.73Å; V87-F116 HydrophobicContact CG2-CE2 4.39Å; V87-F116 HydrophobicContact CG2-CZ 3.97Å; V87-W128 HydrophobicContact CB-CE3 4.17Å; V87-W128 HydrophobicContact CB-CZ3 3.83Å; V87-W128 HydrophobicContact CG2-CD2 4.39Å; V87-W128 HydrophobicContact CG2-CE3 3.76Å; V87-W128 HydrophobicContact CG2-CH2 4.3Å; V87-W128 HydrophobicContact CG2-CZ3 3.7Å; V87-L133 HydrophobicContact CG1-CB 3.84Å; V87-L133 HydrophobicContact CG1-CD2 4.17Å; V87-L133 WeakPolarHBondContact CG1-O 3.29Å
88C89.9Confident76.4Confident27 Ų2768.1 Ų68.118%0.18239%0.389CS..EExtended strand (participates in β ladder)trans-127.1122.9-178.2-171.80000110.9R90C88-R90 VanDerWaalsContact C-N 3.32Å; C88-R90 HydrophobicContact CB-CG 4.13Å; C88-R90 PolarHBondContact O-N 2.5Å
89N83.7Confident75Confident11 Ų1175.8 Ų75.86%0.05942%0.419CS..  trans-75.481.7175.5-170.30.4000111.2G61 G100 S101 L103 W128G61-N89 WeakPolarHBondContact O-CB 3.28Å; G61-N89 PolarHBondContact O-N 3.2Å; N89-G100 WeakPolarHBondContact O-CA 3.47Å; N89-S101 PolarHBondContact ND2-OG 2.93Å; N89-S101 PolarHBondContact O-N 3.45Å; N89-S101 PolarHBondContact O-OG 3.17Å; N89-L103 HydrophobicContact CB-CD2 4.08Å; N89-W128 HydrophobicContact CB-CH2 4.29Å; N89-W128 HydrophobicContact CB-CZ2 4.01Å
90R77.8Confident73.6Confident123 Ų12375.7 Ų75.746%0.46442%0.423SS..BIsolated β-bridgetrans-92135.9-177.7-71.7-178.9-175.2-122.92.9111.8C88 S98C88-R90 VanDerWaalsContact C-N 3.32Å; C88-R90 HydrophobicContact CB-CG 4.13Å; C88-R90 PolarHBondContact O-N 2.5Å; R90-S98 WeakPolarHBondContact CB-OG 3.36Å
91T63.2Low72.7Confident40 Ų4072.4 Ų72.425%0.24541%0.41CS..  trans-75.5134.716957.90000109.5S93 S98T91-S93 PolarHBondContact O-N 2.89Å; T91-S93 PolarHBondContact OG1-OG 3.49Å; T91-S98 WeakPolarHBondContact O-CB 3.24Å; T91-S98 PolarHBondContact O-OG 3.46Å
92K56.2Low72.1Confident215 Ų21573.3 Ų73.394%0.93542%0.417SS*.  trans-70.514.9175.9-67.8-174.1178.6178.90114S94K92-S94 PolarHBondContact O-N 3.4Å
93S52.7Low71.9Confident70 Ų7069.7 Ų69.749%0.4940%0.395SS..  trans-68.7103.7-176.854.50000111.6T91T91-S93 PolarHBondContact O-N 2.89Å; T91-S93 PolarHBondContact OG1-OG 3.49Å
94S49Very low71.8Confident108 Ų10869.3 Ų69.376%0.75539%0.392SS*.SBendtrans29.5103.2152.964.50000118.7K92 L96K92-S94 PolarHBondContact O-N 3.4Å; S94-L96 VanDerWaalsContact C-N 3.28Å; S94-L96 PolarHBondContact O-N 2.86Å
95G48.5Very low71.9Confident92 Ų9264.6 Ų64.695%0.94837%0.367SS*.SBendtrans76.2-24141.800000119.2
96L46Very low72Confident152 Ų15263.8 Ų63.880%0.79636%0.361SS*.SBendtrans-124.1114.8-178.2-141.675.9000108.5S94 S98S94-L96 VanDerWaalsContact C-N 3.28Å; S94-L96 PolarHBondContact O-N 2.86Å; L96-S98 PolarHBondContact O-N 3.46Å
97M44Very low72.2Confident164 Ų16463.7 Ų63.781%0.80836%0.356SS*.  trans2.285.5171.3-77.7-77.9-81.100112.9K99M97-K99 PolarHBondContact O-N 3.11Å
98S50.7Low72.5Confident29 Ų2963.4 Ų63.420%0.20335%0.354CS..  trans-57.2115-174.561.20000108.8R90 T91 L96 G100R90-S98 WeakPolarHBondContact CB-OG 3.36Å; T91-S98 WeakPolarHBondContact O-CB 3.24Å; T91-S98 PolarHBondContact O-OG 3.46Å; L96-S98 PolarHBondContact O-N 3.46Å; S98-G100 PolarHBondContact O-N 2.71Å
99K60.4Low72.8Confident185 Ų18565.4 Ų65.480%0.80436%0.358SS*.PPolyproline II helixtrans-63.1137.1173-67.7-175.3178.3-178.40107.9M97M97-K99 PolarHBondContact O-N 3.11Å
100G64.6Low73.3Confident22 Ų2265.9 Ų65.923%0.22736%0.362CS..BIsolated β-bridgetrans-63.2154.5174.100000110.6D60 N89 S98D60-G100 CarbonylContact O-C 3.52Å; D60-G100 WeakPolarHBondContact O-CA 3.38Å; N89-G100 WeakPolarHBondContact O-CA 3.47Å; S98-G100 PolarHBondContact O-N 2.71Å
101S76.3Confident74Confident0 Ų064.1 Ų64.10%037%0.365CS..PPolyproline II helixtrans-97.8138.1-174.4650000111.5G61 N89 L103 S120 N122G61-S101 WeakPolarHBondContact CA-O 3.32Å; G61-S101 PolarHBondContact N-O 3.27Å; N89-S101 PolarHBondContact ND2-OG 2.93Å; N89-S101 PolarHBondContact O-N 3.45Å; N89-S101 PolarHBondContact O-OG 3.17Å; S101-L103 PolarHBondContact O-N 2.78Å; S101-S120 WeakPolarHBondContact CB-OG 3.34Å; S101-S120 PolarHBondContact OG-OG 2.91Å; S101-N122 WeakPolarHBondContact CB-ND2 3.29Å
102P84.1Confident75.5Confident31 Ų3165.5 Ų65.520%0.20137%0.37CS..PPolyproline II helixtrans-63.5123.3-175.816.3-22.3000111.6H59 S120 A121H59-P102 WeakPolarHBondContact O-CA 3.33Å; H59-P102 WeakPolarHBondContact O-CB 3.29Å; P102-S120 WeakPolarHBondContact O-CA 3.44Å; P102-S120 PolarHBondContact O-OG 2.96Å; P102-A121 HydrophobicContact CG-CB 4.13Å; P102-A121 PolarHBondContact O-N 3.36Å
103L91.4Very high77.4Confident5 Ų556.8 Ų56.83%0.02634%0.336CS..EExtended strand (participates in β ladder)trans-77.1148.1178-61.9174.2000110.8C42 S58 H62 I63 N89 S101 V106C42-L103 WeakPolarHBondContact CB-O 3.28Å; C42-L103 PolarHBondContact SG-O 2.72Å; C42-L103 VanDerWaalsContact SG-O 3.39Å; S58-L103 WeakPolarHBondContact O-CB 3.39Å; S58-L103 PolarHBondContact O-N 2.75Å; H62-L103 VanDerWaalsContact O-CD1 3.24Å; H62-L103 WeakPolarHBondContact O-CD1 3.45Å; I63-L103 HydrophobicContact CD1-CD1 4.05Å; I63-L103 HydrophobicContact CG1-CD1 3.37Å; N89-L103 HydrophobicContact CB-CD2 4.08Å; S101-L103 PolarHBondContact O-N 2.78Å; L103-V106 HydrophobicContact CD1-CG1 4.43Å
104V92.5Very high79.4Confident18 Ų1854.4 Ų54.411%0.10932%0.323CS..EExtended strand (participates in β ladder)trans-115-41.7178.1-177.50000110.6A119 A121 S146V104-A119 PolarHBondContact N-O 2.83Å; V104-A121 HydrophobicContact CG2-CB 3.85Å; V104-S146 WeakPolarHBondContact CG1-O 3.34Å
105C96.6Very high81.7Confident0 Ų051.5 Ų51.50%030%0.299CS..EExtended strand (participates in β ladder)trans-148.9144.1-178.1-179.20000110.8D43 S118 A119 W147 L148D43-C105 VanDerWaalsContact OD2-CA 3.22Å; D43-C105 WeakPolarHBondContact OD2-CA 3.37Å; D43-C105 PolarHBondContact OD2-SG 2.88Å; D43-C105 VanDerWaalsContact OD2-SG 3.41Å; C105-S118 CarbonylContact O-C 3.58Å; C105-S118 WeakPolarHBondContact O-CA 3.36Å; C105-A119 HydrophobicContact CB-CB 4.18Å; C105-A119 PolarHBondContact N-O 2.99Å; C105-A119 PolarHBondContact O-N 2.81Å; C105-W147 HydrophobicContact CB-CD2 3.99Å; C105-W147 HydrophobicContact CB-CE3 3.94Å; C105-W147 HydrophobicContact CB-CG 4.46Å; C105-W147 HydrophobicContact CB-CZ3 4.22Å; C105-W147 VanDerWaalsContact SG-CE2 3.56Å; C105-L148 HydrophobicContact CB-CD1 4.5Å; C105-L148 HydrophobicContact CB-CG 4.14Å
106V98Very high84Confident0 Ų047.2 Ų47.20%025%0.254CS..EExtended strand (participates in β ladder)trans-126.9148.7169.8-65.30000110.3D43 T45 L55 L103 I117 R350D43-V106 HydrophobicContact CB-CG2 4.22Å; D43-V106 PolarHBondContact OD2-N 2.88Å; T45-V106 HydrophobicContact CG2-CG2 4.39Å; L55-V106 HydrophobicContact CD2-CB 3.9Å; L55-V106 HydrophobicContact CD2-CG2 4.19Å; L55-V106 HydrophobicContact CG-CB 4.41Å; L55-V106 HydrophobicContact CG-CG2 4.32Å; L103-V106 HydrophobicContact CD1-CG1 4.43Å; V106-I117 WeakPolarHBondContact CA-O 3.43Å; V106-R350 PolarHBondContact O-NH2 3Å
107Q98.3Very high86.5Confident34 Ų3440 Ų4016%0.15922%0.216CC..EExtended strand (participates in β ladder)trans-149.7133.1175-159.3-17112.600110.9F116 I117 L148 S149Q107-F116 CarbonylContact O-C 3.55Å; Q107-F116 WeakPolarHBondContact O-CA 3.43Å; Q107-F116 WeakPolarHBondContact O-CB 3.4Å; Q107-I117 HydrophobicContact CB-CD1 4.37Å; Q107-I117 HydrophobicContact CB-CG1 3.92Å; Q107-I117 PolarHBondContact N-O 3.22Å; Q107-I117 PolarHBondContact O-N 2.89Å; Q107-L148 HydrophobicContact CB-CD1 3.68Å; Q107-S149 VanDerWaalsContact OE1-CA 3.22Å
108W98.2Very high89Confident5 Ų532.1 Ų32.12%0.01918%0.178CC..EExtended strand (participates in β ladder)trans-64.2151.3164.8-74.8117000110.8T45 D47 L53 L55 I65 P110 S113 F116 T130T45-W108 HydrophobicContact CG2-CG 4.17Å; D47-W108 VanDerWaalsContact CA-CD1 3.41Å; D47-W108 HydrophobicContact CB-CD2 4.38Å; D47-W108 HydrophobicContact CB-CG 4.12Å; L53-W108 HydrophobicContact CB-CH2 4.49Å; L53-W108 HydrophobicContact CB-CZ2 3.84Å; L53-W108 PolarHBondContact O-NE1 3.27Å; L55-W108 HydrophobicContact CB-CD2 4.45Å; L55-W108 HydrophobicContact CB-CZ2 3.76Å; L55-W108 HydrophobicContact CD1-CH2 4.24Å; L55-W108 HydrophobicContact CD1-CZ2 4.02Å; L55-W108 HydrophobicContact CD2-CD2 4.31Å; L55-W108 HydrophobicContact CG-CZ2 4.35Å; I65-W108 HydrophobicContact CD1-CH2 4.07Å; I65-W108 HydrophobicContact CG1-CH2 4.29Å; I65-W108 HydrophobicContact CG2-CH2 4.31Å; I65-W108 HydrophobicContact CG2-CZ2 4.29Å; W108-P110 WeakPolarHBondContact O-CD 3.42Å; W108-S113 VanDerWaalsContact CZ3-O 3.27Å; W108-S113 WeakPolarHBondContact CZ3-O 3.05Å; W108-F116 HydrophobicContact CD2-CB 4.37Å; W108-F116 HydrophobicContact CE3-CB 3.74Å; W108-F116 HydrophobicContact CE3-CD1 4.29Å; W108-F116 HydrophobicContact CE3-CG 4.43Å; W108-F116 HydrophobicContact CH2-CD1 4.29Å; W108-F116 HydrophobicContact CZ3-CB 4.06Å; W108-F116 AromaticContact CZ3-CD1 3.72Å; W108-F116 HydrophobicContact CZ3-CD1 3.72Å; W108-F116 HydrophobicContact CZ3-CG 4.27Å; W108-T130 HydrophobicContact CH2-CG2 4.01Å; W108-T130 HydrophobicContact CZ3-CG2 4.01Å; W108-T130 WeakPolarHBondContact CZ3-OG1 3.32Å
109Y96.4Very high91.2Very high70 Ų7030.8 Ų30.828%0.27517%0.168SC..  trans-61.5126.9164.9-174.6-138.3000108.8V111 L115 M150Y109-V111 HydrophobicContact CD1-CB 3.92Å; Y109-V111 HydrophobicContact CD1-CG2 4.46Å; Y109-V111 HydrophobicContact CE1-CB 3.5Å; Y109-V111 HydrophobicContact CE1-CG1 4.36Å; Y109-V111 HydrophobicContact CE1-CG2 3.81Å; Y109-V111 HydrophobicContact CE2-CG2 4.06Å; Y109-V111 PolarHBondContact O-N 3.04Å; Y109-V111 VanDerWaalsContact O-N 3.08Å; Y109-L115 WeakPolarHBondContact CB-O 3.35Å; Y109-L115 HydrophobicContact CD1-CB 4.44Å; Y109-L115 HydrophobicContact CD2-CD2 4.37Å; Y109-L115 HydrophobicContact CG-CB 4.33Å; Y109-L115 HydrophobicContact CG-CD2 4.15Å; Y109-L115 PolarHBondContact N-O 2.85Å; Y109-M150 HydrophobicContact CD2-CE 4.46Å; Y109-M150 HydrophobicContact CD2-SD 3.72Å; Y109-M150 HydrophobicContact CE2-SD 4.46Å
110P94.6Very high92.6Very high21 Ų2122 Ų2214%0.13613%0.13CC..SBendtrans-65.4-15.3-173.6-28.537.5000115.6S48 W108 M150 P152S48-P110 PolarHBondContact OG-O 3.11Å; W108-P110 WeakPolarHBondContact O-CD 3.42Å; P110-M150 HydrophobicContact CG-CB 3.96Å; P110-P152 HydrophobicContact CB-CB 3.86Å; P110-P152 HydrophobicContact CG-CB 4.47Å
111V92.2Very high93.5Very high86 Ų8622.6 Ų22.652%0.52113%0.133SC..SBendtrans-92.3-36.5-174.9-175.60000112.2V49 Y109V49-V111 WeakPolarHBondContact CG2-O 2.86Å; Y109-V111 HydrophobicContact CD1-CB 3.92Å; Y109-V111 HydrophobicContact CD1-CG2 4.46Å; Y109-V111 HydrophobicContact CE1-CB 3.5Å; Y109-V111 HydrophobicContact CE1-CG1 4.36Å; Y109-V111 HydrophobicContact CE1-CG2 3.81Å; Y109-V111 HydrophobicContact CE2-CG2 4.06Å; Y109-V111 PolarHBondContact O-N 3.04Å; Y109-V111 VanDerWaalsContact O-N 3.08Å
112D95Very high93.9Very high68 Ų6826.3 Ų26.336%0.36415%0.153SC..  trans-155.6167.9-17965.558.8000111.6G114D112-G114 VanDerWaalsContact C-N 3.32Å; D112-G114 WeakPolarHBondContact OD1-CA 3.18Å; D112-G114 PolarHBondContact OD1-N 3.36Å
113S95.7Very high94.2Very high32 Ų3228.3 Ų28.322%0.22416%0.159CC..THydrogen-bonded Turntrans-88.17178.352.90000114W108 L115 T130W108-S113 VanDerWaalsContact CZ3-O 3.27Å; W108-S113 WeakPolarHBondContact CZ3-O 3.05Å; S113-L115 VanDerWaalsContact C-N 3.32Å; S113-L115 PolarHBondContact O-N 3.29Å; S113-T130 WeakPolarHBondContact O-CB 3.26Å; S113-T130 WeakPolarHBondContact O-CG2 3.34Å; S113-T130 PolarHBondContact O-OG1 3.18Å
114G96Very high94.2Very high21 Ų2129.8 Ų29.822%0.21617%0.165CC..THydrogen-bonded Turntrans-77.5-16.1-179.300000114.2D112 T130D112-G114 VanDerWaalsContact C-N 3.32Å; D112-G114 WeakPolarHBondContact OD1-CA 3.18Å; D112-G114 PolarHBondContact OD1-N 3.36Å; G114-T130 PolarHBondContact O-N 3.07Å; G114-T130 PolarHBondContact O-OG1 2.8Å
115L96Very high94.4Very high47 Ų4728.9 Ų28.925%0.24616%0.16CC..EExtended strand (participates in β ladder)trans-134.9145.4179.5-177.9150.6000111.4Y109 S113 I117 I127 W128 T130 M150Y109-L115 WeakPolarHBondContact CB-O 3.35Å; Y109-L115 HydrophobicContact CD1-CB 4.44Å; Y109-L115 HydrophobicContact CD2-CD2 4.37Å; Y109-L115 HydrophobicContact CG-CB 4.33Å; Y109-L115 HydrophobicContact CG-CD2 4.15Å; Y109-L115 PolarHBondContact N-O 2.85Å; S113-L115 VanDerWaalsContact C-N 3.32Å; S113-L115 PolarHBondContact O-N 3.29Å; L115-I117 HydrophobicContact CD2-CG2 4.13Å; L115-I127 HydrophobicContact CD1-CG2 3.93Å; L115-I127 HydrophobicContact CG-CG2 4.34Å; L115-W128 WeakPolarHBondContact CA-O 3.36Å; L115-T130 PolarHBondContact N-OG1 2.84Å; L115-M150 HydrophobicContact CD2-CE 3.83Å; L115-M150 HydrophobicContact CD2-SD 4.25Å
116F98Very high94.3Very high1 Ų129 Ų290%0.00416%0.161CC..EExtended strand (participates in β ladder)trans-142.9164165.663-87.5000111.4L55 I63 I65 V87 Q107 W108 W128 T130L55-F116 HydrophobicContact CD1-CD1 4.46Å; L55-F116 HydrophobicContact CD1-CD2 4.16Å; L55-F116 HydrophobicContact CD1-CE2 4.28Å; L55-F116 HydrophobicContact CD1-CG 4.25Å; L55-F116 HydrophobicContact CD1-CZ 4.47Å; L55-F116 HydrophobicContact CD2-CB 3.78Å; L55-F116 HydrophobicContact CD2-CD2 3.88Å; L55-F116 HydrophobicContact CD2-CG 3.92Å; I63-F116 HydrophobicContact CD1-CE2 3.88Å; I63-F116 HydrophobicContact CG2-CE2 3.91Å; I63-F116 HydrophobicContact CG2-CZ 4.41Å; I65-F116 HydrophobicContact CD1-CE1 4.18Å; V87-F116 HydrophobicContact CG2-CE2 4.39Å; V87-F116 HydrophobicContact CG2-CZ 3.97Å; Q107-F116 CarbonylContact O-C 3.55Å; Q107-F116 WeakPolarHBondContact O-CA 3.43Å; Q107-F116 WeakPolarHBondContact O-CB 3.4Å; W108-F116 HydrophobicContact CD2-CB 4.37Å; W108-F116 HydrophobicContact CE3-CB 3.74Å; W108-F116 HydrophobicContact CE3-CD1 4.29Å; W108-F116 HydrophobicContact CE3-CG 4.43Å; W108-F116 HydrophobicContact CH2-CD1 4.29Å; W108-F116 HydrophobicContact CZ3-CB 4.06Å; W108-F116 AromaticContact CZ3-CD1 3.72Å; W108-F116 HydrophobicContact CZ3-CD1 3.72Å; W108-F116 HydrophobicContact CZ3-CG 4.27Å; F116-W128 HydrophobicContact CD1-CB 3.96Å; F116-W128 HydrophobicContact CD2-CB 3.77Å; F116-W128 AromaticContact CD2-CD1 3.72Å; F116-W128 AromaticContact CD2-CG 3.84Å; F116-W128 HydrophobicContact CD2-CG 3.84Å; F116-W128 HydrophobicContact CE1-CB 3.62Å; F116-W128 HydrophobicContact CE1-CG 4.41Å; F116-W128 HydrophobicContact CE2-CB 3.41Å; F116-W128 VanDerWaalsContact CE2-CB 3.41Å; F116-W128 AromaticContact CE2-CD1 3.53Å; F116-W128 AromaticContact CE2-CD2 3.9Å; F116-W128 HydrophobicContact CE2-CD2 3.9Å; F116-W128 AromaticContact CE2-CG 3.32Å; F116-W128 HydrophobicContact CE2-CG 3.32Å; F116-W128 HydrophobicContact CG-CB 4.03Å; F116-W128 HydrophobicContact CZ-CB 3.34Å; F116-W128 HydrophobicContact CZ-CD2 4.14Å; F116-W128 HydrophobicContact CZ-CE3 4.45Å; F116-W128 AromaticContact CZ-CG 3.66Å; F116-W128 HydrophobicContact CZ-CG 3.66Å; F116-W128 PolarHBondContact N-O 2.74Å; F116-W128 VanDerWaalsContact N-O 3.14Å; F116-W128 PolarHBondContact O-N 3.31Å; F116-T130 WeakPolarHBondContact CD1-OG1 3.36Å
117I97.8Very high94.2Very high0 Ų029.3 Ų29.30%016%0.163CC..EExtended strand (participates in β ladder)trans-125.2151.6179.356.8175.4000111.8V106 Q107 L115 L125 G126 I127 L148 M150 I160V106-I117 WeakPolarHBondContact CA-O 3.43Å; Q107-I117 HydrophobicContact CB-CD1 4.37Å; Q107-I117 HydrophobicContact CB-CG1 3.92Å; Q107-I117 PolarHBondContact N-O 3.22Å; Q107-I117 PolarHBondContact O-N 2.89Å; L115-I117 HydrophobicContact CD2-CG2 4.13Å; I117-L125 HydrophobicContact CB-CD1 4.26Å; I117-G126 CarbonylContact C-O 3.45Å; I117-G126 VanDerWaalsContact CA-O 3.27Å; I117-G126 WeakPolarHBondContact CA-O 3.24Å; I117-I127 HydrophobicContact CG2-CG1 4.15Å; I117-L148 HydrophobicContact CB-CD2 4.2Å; I117-L148 HydrophobicContact CD1-CD1 3.59Å; I117-L148 HydrophobicContact CD1-CD2 3.94Å; I117-L148 HydrophobicContact CD1-CG 4.24Å; I117-L148 HydrophobicContact CG1-CD1 3.78Å; I117-L148 HydrophobicContact CG1-CD2 3.95Å; I117-M150 HydrophobicContact CD1-CE 4.11Å; I117-M150 HydrophobicContact CD1-CG 3.64Å; I117-M150 HydrophobicContact CD1-SD 3.81Å; I117-M150 HydrophobicContact CG1-SD 4.31Å; I117-M150 HydrophobicContact CG2-CE 3.57Å; I117-M150 HydrophobicContact CG2-SD 4.23Å; I117-I160 HydrophobicContact CD1-CD1 4.46Å; I117-I160 HydrophobicContact CD1-CG1 4.38Å; I117-I160 HydrophobicContact CD1-CG2 3.72Å; I117-I160 HydrophobicContact CG2-CD1 3.95Å
118S97.3Very high94.2Very high0 Ų028.2 Ų28.20%016%0.157CC..EExtended strand (participates in β ladder)trans-137.3138.1176.668.50000112.6C105 L125 G126 W128 L148C105-S118 CarbonylContact O-C 3.58Å; C105-S118 WeakPolarHBondContact O-CA 3.36Å; S118-L125 CarbonylContact O-C 3.55Å; S118-L125 WeakPolarHBondContact O-CA 3.34Å; S118-G126 PolarHBondContact N-O 2.99Å; S118-G126 PolarHBondContact O-N 2.89Å; S118-W128 PolarHBondContact OG-NE1 2.84Å; S118-L148 VanDerWaalsContact C-CD2 3.49Å
119A95Very high94.1Very high0 Ų029.8 Ų29.80%017%0.166CC..EExtended strand (participates in β ladder)trans-102.4132.1171.500000109.4V104 C105 L145 L148V104-A119 PolarHBondContact N-O 2.83Å; C105-A119 HydrophobicContact CB-CB 4.18Å; C105-A119 PolarHBondContact N-O 2.99Å; C105-A119 PolarHBondContact O-N 2.81Å; A119-L145 HydrophobicContact CB-CB 3.92Å; A119-L145 HydrophobicContact CB-CD2 3.84Å; A119-L148 HydrophobicContact CB-CD2 3.67Å; A119-L148 HydrophobicContact CB-CG 4.01Å; A119-L148 VanDerWaalsContact N-CD2 3.34Å
120S90.2Very high94.1Very high0 Ų027.4 Ų27.40%016%0.158CC..EExtended strand (participates in β ladder)trans-113.3145.6176.61740000111.6S101 P102 N122 K123 M124S101-S120 WeakPolarHBondContact CB-OG 3.34Å; S101-S120 PolarHBondContact OG-OG 2.91Å; P102-S120 WeakPolarHBondContact O-CA 3.44Å; P102-S120 PolarHBondContact O-OG 2.96Å; S120-N122 PolarHBondContact O-N 3.13Å; S120-N122 PolarHBondContact OG-N 3.07Å; S120-N122 VanDerWaalsContact OG-N 3.16Å; S120-K123 PolarHBondContact O-N 3.07Å; S120-K123 VanDerWaalsContact O-N 3.16Å; S120-M124 PolarHBondContact N-O 3.16Å
121A83.8Confident94.2Very high35 Ų3533.2 Ų33.229%0.28919%0.188SC..THydrogen-bonded Turntrans-64.9-18.3173.500000112.2P102 V104 K123 S144P102-A121 HydrophobicContact CG-CB 4.13Å; P102-A121 PolarHBondContact O-N 3.36Å; V104-A121 HydrophobicContact CG2-CB 3.85Å; A121-K123 PolarHBondContact O-N 3.4Å; A121-K123 VanDerWaalsContact O-N 3.12Å; A121-S144 WeakPolarHBondContact O-CB 3.32Å; A121-S144 PolarHBondContact O-OG 2.66Å
122N84.8Confident94.4Very high79 Ų7937.3 Ų37.342%0.42220%0.195SC..THydrogen-bonded Turntrans-79.325.4171.8-74.7-9.3000113.5S101 S120 M124S101-N122 WeakPolarHBondContact CB-ND2 3.29Å; S120-N122 PolarHBondContact O-N 3.13Å; S120-N122 PolarHBondContact OG-N 3.07Å; S120-N122 VanDerWaalsContact OG-N 3.16Å; N122-M124 VanDerWaalsContact C-N 3.3Å; N122-M124 PolarHBondContact O-N 3.47Å
123K89.9Confident94.4Very high73 Ų7337.8 Ų37.832%0.31720%0.197SC..THydrogen-bonded Turntrans66.430.3172.4-38.5-179.4174.7-1720113.4S120 A121 S140 F141 A142 Q143S120-K123 PolarHBondContact O-N 3.07Å; S120-K123 VanDerWaalsContact O-N 3.16Å; A121-K123 PolarHBondContact O-N 3.4Å; A121-K123 VanDerWaalsContact O-N 3.12Å; K123-S140 WeakPolarHBondContact O-CA 3.35Å; K123-F141 HydrophobicContact CB-CB 4.45Å; K123-F141 VanDerWaalsContact CB-O 3.24Å; K123-F141 WeakPolarHBondContact CB-O 3.27Å; K123-F141 WeakPolarHBondContact CD-O 3.42Å; K123-F141 WeakPolarHBondContact O-CD2 2.85Å; K123-F141 PolarHBondContact O-N 2.92Å; K123-A142 WeakPolarHBondContact CD-O 3.42Å; K123-A142 WeakPolarHBondContact CE-O 3.5Å; K123-A142 PolarHBondContact NZ-O 3.26Å; K123-Q143 VanDerWaalsContact CB-O 3.29Å; K123-Q143 WeakPolarHBondContact CB-O 3.43Å
124M92.3Very high94.3Very high35 Ų3540.3 Ų40.317%0.17221%0.205CC..EExtended strand (participates in β ladder)trans-121.7131.9-176.6-64.4-61.1-57.100110.9S120 N122 V139 S140S120-M124 PolarHBondContact N-O 3.16Å; N122-M124 VanDerWaalsContact C-N 3.3Å; N122-M124 PolarHBondContact O-N 3.47Å; M124-V139 WeakPolarHBondContact CA-O 3.4Å; M124-S140 WeakPolarHBondContact SD-CB 3.43Å; M124-S140 PolarHBondContact SD-OG 2.88Å; M124-S140 VanDerWaalsContact SD-OG 3.41Å
125L95.7Very high94.2Very high0 Ų041.7 Ų41.70%021%0.21CC..EExtended strand (participates in β ladder)trans-97.3128.2160.8170.964.4000108I117 S118 S138 V139 F141 L145 L148 I160 V162 V178I117-L125 HydrophobicContact CB-CD1 4.26Å; S118-L125 CarbonylContact O-C 3.55Å; S118-L125 WeakPolarHBondContact O-CA 3.34Å; L125-S138 CarbonylContact O-C 3.47Å; L125-S138 WeakPolarHBondContact O-CA 3.27Å; L125-V139 HydrophobicContact CB-CB 4.32Å; L125-V139 PolarHBondContact N-O 2.91Å; L125-V139 PolarHBondContact O-N 3.14Å; L125-F141 HydrophobicContact CB-CE2 3.71Å; L125-F141 HydrophobicContact CB-CZ 4.36Å; L125-L145 HydrophobicContact CB-CD2 4.06Å; L125-L148 HydrophobicContact CD1-CD2 3.69Å; L125-I160 HydrophobicContact CD1-CG2 4.49Å; L125-I160 HydrophobicContact CD2-CD1 3.92Å; L125-I160 HydrophobicContact CD2-CG2 4.29Å; L125-V162 HydrophobicContact CD2-CG2 4.27Å; L125-V178 HydrophobicContact CD2-CB 4.18Å; L125-V178 HydrophobicContact CD2-CG1 4Å; L125-V178 HydrophobicContact CD2-CG2 4.07Å
126G95.6Very high94.1Very high1 Ų143.4 Ų43.41%0.0122%0.223CC..EExtended strand (participates in β ladder)trans-106.9136.9170.200000111.2I117 S118 W128I117-G126 CarbonylContact C-O 3.45Å; I117-G126 VanDerWaalsContact CA-O 3.27Å; I117-G126 WeakPolarHBondContact CA-O 3.24Å; S118-G126 PolarHBondContact N-O 2.99Å; S118-G126 PolarHBondContact O-N 2.89Å; G126-W128 PolarHBondContact O-NE1 2.95Å
127I96.4Very high93.8Very high8 Ų845.6 Ų45.64%0.04124%0.236CC..EExtended strand (participates in β ladder)trans-114.3122.9172.2-58.1164000107L115 I117 C135 V136 T137 I160 P180L115-I127 HydrophobicContact CD1-CG2 3.93Å; L115-I127 HydrophobicContact CG-CG2 4.34Å; I117-I127 HydrophobicContact CG2-CG1 4.15Å; I127-C135 CarbonylContact O-C 3.6Å; I127-C135 WeakPolarHBondContact O-CA 3.16Å; I127-V136 PolarHBondContact O-N 2.86Å; I127-T137 HydrophobicContact CD1-CG2 4.35Å; I127-T137 PolarHBondContact N-O 3.46Å; I127-T137 PolarHBondContact O-N 3.12Å; I127-I160 HydrophobicContact CD1-CD1 4.12Å; I127-I160 HydrophobicContact CG1-CD1 4.1Å; I127-P180 HydrophobicContact CD1-CB 3.61Å
128W97.2Very high93.6Very high10 Ų1048.7 Ų48.74%0.03826%0.258CS..EExtended strand (participates in β ladder)trans-122.6137.6-165.9-55.582.8000111.1I63 V87 N89 L115 F116 S118 G126 E134 C135I63-W128 HydrophobicContact CD1-CZ2 4.17Å; V87-W128 HydrophobicContact CB-CE3 4.17Å; V87-W128 HydrophobicContact CB-CZ3 3.83Å; V87-W128 HydrophobicContact CG2-CD2 4.39Å; V87-W128 HydrophobicContact CG2-CE3 3.76Å; V87-W128 HydrophobicContact CG2-CH2 4.3Å; V87-W128 HydrophobicContact CG2-CZ3 3.7Å; N89-W128 HydrophobicContact CB-CH2 4.29Å; N89-W128 HydrophobicContact CB-CZ2 4.01Å; L115-W128 WeakPolarHBondContact CA-O 3.36Å; F116-W128 HydrophobicContact CD1-CB 3.96Å; F116-W128 HydrophobicContact CD2-CB 3.77Å; F116-W128 AromaticContact CD2-CD1 3.72Å; F116-W128 AromaticContact CD2-CG 3.84Å; F116-W128 HydrophobicContact CD2-CG 3.84Å; F116-W128 HydrophobicContact CE1-CB 3.62Å; F116-W128 HydrophobicContact CE1-CG 4.41Å; F116-W128 HydrophobicContact CE2-CB 3.41Å; F116-W128 VanDerWaalsContact CE2-CB 3.41Å; F116-W128 AromaticContact CE2-CD1 3.53Å; F116-W128 AromaticContact CE2-CD2 3.9Å; F116-W128 HydrophobicContact CE2-CD2 3.9Å; F116-W128 AromaticContact CE2-CG 3.32Å; F116-W128 HydrophobicContact CE2-CG 3.32Å; F116-W128 HydrophobicContact CG-CB 4.03Å; F116-W128 HydrophobicContact CZ-CB 3.34Å; F116-W128 HydrophobicContact CZ-CD2 4.14Å; F116-W128 HydrophobicContact CZ-CE3 4.45Å; F116-W128 AromaticContact CZ-CG 3.66Å; F116-W128 HydrophobicContact CZ-CG 3.66Å; F116-W128 PolarHBondContact N-O 2.74Å; F116-W128 VanDerWaalsContact N-O 3.14Å; F116-W128 PolarHBondContact O-N 3.31Å; S118-W128 PolarHBondContact OG-NE1 2.84Å; G126-W128 PolarHBondContact O-NE1 2.95Å; W128-E134 WeakPolarHBondContact CA-O 3.39Å; W128-C135 HydrophobicContact CD2-CB 4Å; W128-C135 HydrophobicContact CE3-CB 3.67Å; W128-C135 HydrophobicContact CH2-CB 3.78Å; W128-C135 HydrophobicContact CZ2-CB 4.09Å; W128-C135 HydrophobicContact CZ3-CB 3.56Å
129D96.9Very high93.4Very high39 Ų3949.1 Ų49.121%0.20926%0.26CS..EExtended strand (participates in β ladder)trans-93.6119.3168.6-180-37.1000108.1N131 R132 L133 E134 V136D129-N131 WeakPolarHBondContact OD1-CA 3.1Å; D129-N131 WeakPolarHBondContact OD1-CB 3.47Å; D129-N131 PolarHBondContact OD1-N 3.28Å; D129-R132 HydrophobicContact CB-CB 4.06Å; D129-R132 HydrophobicContact CB-CG 4.39Å; D129-R132 PolarHBondContact OD1-N 2.91Å; D129-R132 WeakPolarHBondContact OD2-CD 3.48Å; D129-R132 WeakPolarHBondContact OD2-CG 3.38Å; D129-R132 IonicContact OD2-NE 3.22Å; D129-L133 WeakPolarHBondContact O-CA 3.37Å; D129-L133 PolarHBondContact O-N 3.22Å; D129-E134 PolarHBondContact N-O 3.36Å; D129-E134 PolarHBondContact O-N 2.85Å; D129-V136 HydrophobicContact CB-CG2 3.59Å
130T96.7Very high93.3Very high19 Ų1953.1 Ų53.112%0.11729%0.289CS..THydrogen-bonded Turntrans-67-38.9-177.6-48.70000112.1I65 W108 S113 G114 L115 F116 R132 L133I65-T130 HydrophobicContact CD1-CG2 3.94Å; W108-T130 HydrophobicContact CH2-CG2 4.01Å; W108-T130 HydrophobicContact CZ3-CG2 4.01Å; W108-T130 WeakPolarHBondContact CZ3-OG1 3.32Å; S113-T130 WeakPolarHBondContact O-CB 3.26Å; S113-T130 WeakPolarHBondContact O-CG2 3.34Å; S113-T130 PolarHBondContact O-OG1 3.18Å; G114-T130 PolarHBondContact O-N 3.07Å; G114-T130 PolarHBondContact O-OG1 2.8Å; L115-T130 PolarHBondContact N-OG1 2.84Å; F116-T130 WeakPolarHBondContact CD1-OG1 3.36Å; T130-R132 VanDerWaalsContact C-N 3.34Å; T130-L133 WeakPolarHBondContact O-CD2 3.32Å
131N95.7Very high93.3Very high143 Ų14354.1 Ų54.177%0.76529%0.293SS*.THydrogen-bonded Turntrans-73.1-32.5-177.3-67.3-55.3000111.5D129D129-N131 WeakPolarHBondContact OD1-CA 3.1Å; D129-N131 WeakPolarHBondContact OD1-CB 3.47Å; D129-N131 PolarHBondContact OD1-N 3.28Å
132R96.3Very high93.4Very high173 Ų17355.3 Ų55.365%0.65330%0.303SS*.THydrogen-bonded Turntrans-91.2-14178.8-62.6-175.1176.3-147.8-3.1113.8D129 T130 E134D129-R132 HydrophobicContact CB-CB 4.06Å; D129-R132 HydrophobicContact CB-CG 4.39Å; D129-R132 PolarHBondContact OD1-N 2.91Å; D129-R132 WeakPolarHBondContact OD2-CD 3.48Å; D129-R132 WeakPolarHBondContact OD2-CG 3.38Å; D129-R132 IonicContact OD2-NE 3.22Å; T130-R132 VanDerWaalsContact C-N 3.34Å; R132-E134 HydrophobicContact CB-CB 4.47Å; R132-E134 HydrophobicContact CB-CG 3.75Å; R132-E134 WeakPolarHBondContact CD-OE1 3.21Å; R132-E134 IonicContact NH1-OE1 3.72Å; R132-E134 PolarHBondContact NH1-OE1 3.02Å; R132-E134 PolarHBondContact O-N 2.93Å
133L94.2Very high93.5Very high77 Ų7752.3 Ų52.340%0.40329%0.287SS..THydrogen-bonded Turntrans52.537.8-174.8-60175.8000112.4I65 A85 V87 D129 T130I65-L133 HydrophobicContact CD1-CD2 4.36Å; A85-L133 HydrophobicContact CB-CD1 3.81Å; A85-L133 HydrophobicContact CB-CD2 3.54Å; A85-L133 HydrophobicContact CB-CG 4.34Å; V87-L133 HydrophobicContact CG1-CB 3.84Å; V87-L133 HydrophobicContact CG1-CD2 4.17Å; V87-L133 WeakPolarHBondContact CG1-O 3.29Å; D129-L133 WeakPolarHBondContact O-CA 3.37Å; D129-L133 PolarHBondContact O-N 3.22Å; T130-L133 WeakPolarHBondContact O-CD2 3.32Å
134E94.2Very high93.3Very high86 Ų8650.7 Ų50.740%0.40228%0.284SS..EExtended strand (participates in β ladder)trans-128148.9-177.176.4-177.4170.700112.5W128 D129 R132 V136W128-E134 WeakPolarHBondContact CA-O 3.39Å; D129-E134 PolarHBondContact N-O 3.36Å; D129-E134 PolarHBondContact O-N 2.85Å; R132-E134 HydrophobicContact CB-CB 4.47Å; R132-E134 HydrophobicContact CB-CG 3.75Å; R132-E134 WeakPolarHBondContact CD-OE1 3.21Å; R132-E134 IonicContact NH1-OE1 3.72Å; R132-E134 PolarHBondContact NH1-OE1 3.02Å; R132-E134 PolarHBondContact O-N 2.93Å; E134-V136 PolarHBondContact O-N 2.86Å
135C93.5Very high93.3Very high49 Ų4949.2 Ų49.233%0.33128%0.277SS..EExtended strand (participates in β ladder)trans-79.598.9170.6-172.40000108.6I127 W128 T137I127-C135 CarbonylContact O-C 3.6Å; I127-C135 WeakPolarHBondContact O-CA 3.16Å; W128-C135 HydrophobicContact CD2-CB 4Å; W128-C135 HydrophobicContact CE3-CB 3.67Å; W128-C135 HydrophobicContact CH2-CB 3.78Å; W128-C135 HydrophobicContact CZ2-CB 4.09Å; W128-C135 HydrophobicContact CZ3-CB 3.56Å; C135-T137 VanDerWaalsContact C-N 3.3Å; C135-T137 PolarHBondContact O-N 3.4Å; C135-T137 PolarHBondContact SG-O 2.85Å; C135-T137 VanDerWaalsContact SG-O 3.4Å
136V93.8Very high93.2Very high84 Ų8449.8 Ų49.851%0.50928%0.281SS..EExtended strand (participates in β ladder)trans-60.2-42.6-179.9179.30000110.7I127 D129 E134I127-V136 PolarHBondContact O-N 2.86Å; D129-V136 HydrophobicContact CB-CG2 3.59Å; E134-V136 PolarHBondContact O-N 2.86Å
137T92.8Very high93.2Very high46 Ų4650.4 Ų50.428%0.28228%0.283SS..EExtended strand (participates in β ladder)trans-150.1140.9-178.4-67.80000110I127 C135 V139I127-T137 HydrophobicContact CD1-CG2 4.35Å; I127-T137 PolarHBondContact N-O 3.46Å; I127-T137 PolarHBondContact O-N 3.12Å; C135-T137 VanDerWaalsContact C-N 3.3Å; C135-T137 PolarHBondContact O-N 3.4Å; C135-T137 PolarHBondContact SG-O 2.85Å; C135-T137 VanDerWaalsContact SG-O 3.4Å; T137-V139 HydrophobicContact CG2-CG2 4.26Å
138S92.4Very high93.3Very high65 Ų6550.1 Ų50.146%0.45528%0.282SS..EExtended strand (participates in β ladder)trans-125.3133.2170.859.60000110.5L125L125-S138 CarbonylContact O-C 3.47Å; L125-S138 WeakPolarHBondContact O-CA 3.27Å
139V94.2Very high93.4Very high9 Ų950 Ų506%0.05528%0.282CS..EExtended strand (participates in β ladder)trans-112126.1-178.4-172.40000108.2M124 L125 T137 F141 V178 G183M124-V139 WeakPolarHBondContact CA-O 3.4Å; L125-V139 HydrophobicContact CB-CB 4.32Å; L125-V139 PolarHBondContact N-O 2.91Å; L125-V139 PolarHBondContact O-N 3.14Å; T137-V139 HydrophobicContact CG2-CG2 4.26Å; V139-F141 HydrophobicContact CB-CE2 3.97Å; V139-F141 HydrophobicContact CB-CZ 4.16Å; V139-F141 HydrophobicContact CG1-CE1 4.39Å; V139-F141 HydrophobicContact CG1-CE2 3.85Å; V139-F141 HydrophobicContact CG1-CZ 3.7Å; V139-F141 WeakPolarHBondContact O-CD2 3.48Å; V139-F141 VanDerWaalsContact O-CE2 3.3Å; V139-F141 WeakPolarHBondContact O-CE2 3.39Å; V139-V178 HydrophobicContact CG1-CG1 4.44Å; V139-V178 HydrophobicContact CG2-CG1 4.05Å; V139-G183 WeakPolarHBondContact CG2-O 3.38Å
140S92.3Very high93.4Very high85 Ų8548.6 Ų48.659%0.59427%0.274SS*.EExtended strand (participates in β ladder)trans-98.8142.2-180-166.60000111.3K123 M124K123-S140 WeakPolarHBondContact O-CA 3.35Å; M124-S140 WeakPolarHBondContact SD-CB 3.43Å; M124-S140 PolarHBondContact SD-OG 2.88Å; M124-S140 VanDerWaalsContact SD-OG 3.41Å
141F90.2Very high93.4Very high20 Ų2048.3 Ų48.39%0.08827%0.273CS..  trans-122.2156.8-178-61-94.3000110.9K123 L125 V139 Q143 L145 L164 V176 V178K123-F141 HydrophobicContact CB-CB 4.45Å; K123-F141 VanDerWaalsContact CB-O 3.24Å; K123-F141 WeakPolarHBondContact CB-O 3.27Å; K123-F141 WeakPolarHBondContact CD-O 3.42Å; K123-F141 WeakPolarHBondContact O-CD2 2.85Å; K123-F141 PolarHBondContact O-N 2.92Å; L125-F141 HydrophobicContact CB-CE2 3.71Å; L125-F141 HydrophobicContact CB-CZ 4.36Å; V139-F141 HydrophobicContact CB-CE2 3.97Å; V139-F141 HydrophobicContact CB-CZ 4.16Å; V139-F141 HydrophobicContact CG1-CE1 4.39Å; V139-F141 HydrophobicContact CG1-CE2 3.85Å; V139-F141 HydrophobicContact CG1-CZ 3.7Å; V139-F141 WeakPolarHBondContact O-CD2 3.48Å; V139-F141 VanDerWaalsContact O-CE2 3.3Å; V139-F141 WeakPolarHBondContact O-CE2 3.39Å; F141-Q143 PolarHBondContact O-N 2.86Å; F141-L145 HydrophobicContact CB-CD1 4.17Å; F141-L145 HydrophobicContact CD2-CD1 3.6Å; F141-L145 HydrophobicContact CD2-CD2 4.37Å; F141-L145 HydrophobicContact CD2-CG 4.41Å; F141-L145 HydrophobicContact CE2-CD1 4.26Å; F141-L145 HydrophobicContact CE2-CD2 4.22Å; F141-L145 HydrophobicContact CG-CD1 4.03Å; F141-L164 HydrophobicContact CD1-CD2 4.4Å; F141-V176 HydrophobicContact CD1-CG2 4.1Å; F141-V176 HydrophobicContact CE1-CG2 3.59Å; F141-V176 HydrophobicContact CZ-CG2 4.47Å; F141-V178 HydrophobicContact CE1-CG2 4.01Å; F141-V178 HydrophobicContact CZ-CG2 3.64Å
142A86.7Confident93.4Very high61 Ų6144.7 Ų44.750%0.50426%0.257SS..SBendtrans-67.7-23.6172.300000112.5K123K123-A142 WeakPolarHBondContact CD-O 3.42Å; K123-A142 WeakPolarHBondContact CE-O 3.5Å; K123-A142 PolarHBondContact NZ-O 3.26Å
143Q85.9Confident93.3Very high16 Ų1639.2 Ų39.28%0.07524%0.243CC..SBendtrans-125.2156.5-172.3-60.7171.462.800111.6K123 F141 L164 C167 S172K123-Q143 VanDerWaalsContact CB-O 3.29Å; K123-Q143 WeakPolarHBondContact CB-O 3.43Å; F141-Q143 PolarHBondContact O-N 2.86Å; Q143-L164 HydrophobicContact CB-CB 4.32Å; Q143-L164 HydrophobicContact CB-CD1 4.44Å; Q143-C167 HydrophobicContact CB-CB 4.17Å; Q143-C167 HydrophobicContact CG-CB 3.75Å; Q143-S172 VanDerWaalsContact NE2-CB 3.34Å; Q143-S172 PolarHBondContact NE2-OG 3.03Å; Q143-S172 PolarHBondContact OE1-OG 2.77Å
144S87.3Confident93.3Very high38 Ų3836.6 Ų36.627%0.26623%0.233SC..  trans-70.4138.9176.9-65.70000110.9A121 G165A121-S144 WeakPolarHBondContact O-CB 3.32Å; A121-S144 PolarHBondContact O-OG 2.66Å; S144-G165 PolarHBondContact O-N 3.38Å
145L92.2Very high93.2Very high5 Ų538.8 Ų38.83%0.02626%0.256CS..EExtended strand (participates in β ladder)trans-78.7136.6177.7-7366.4000108.7A119 L125 F141 V162A119-L145 HydrophobicContact CB-CB 3.92Å; A119-L145 HydrophobicContact CB-CD2 3.84Å; L125-L145 HydrophobicContact CB-CD2 4.06Å; F141-L145 HydrophobicContact CB-CD1 4.17Å; F141-L145 HydrophobicContact CD2-CD1 3.6Å; F141-L145 HydrophobicContact CD2-CD2 4.37Å; F141-L145 HydrophobicContact CD2-CG 4.41Å; F141-L145 HydrophobicContact CE2-CD1 4.26Å; F141-L145 HydrophobicContact CE2-CD2 4.22Å; F141-L145 HydrophobicContact CG-CD1 4.03Å; L145-V162 HydrophobicContact CB-CG1 4.26Å; L145-V162 HydrophobicContact CD2-CG1 3.52Å; L145-V162 HydrophobicContact CG-CG1 3.49Å; L145-V162 VanDerWaalsContact CG-CG1 3.49Å
146S92.5Very high93.2Very high11 Ų1140 Ų408%0.07727%0.265CS..EExtended strand (participates in β ladder)trans-101.3-32.1174.756.60000113.1V104 S163 L198 P348V104-S146 WeakPolarHBondContact CG1-O 3.34Å; S146-S163 PolarHBondContact N-O 2.96Å; S146-S163 WeakPolarHBondContact OG-CB 3.44Å; S146-S163 PolarHBondContact OG-O 3.49Å; S146-S163 VanDerWaalsContact OG-O 3.12Å; S146-S163 PolarHBondContact OG-OG 3.06Å; S146-L198 WeakPolarHBondContact CB-O 3.21Å; S146-L198 PolarHBondContact OG-O 2.72Å; S146-P348 WeakPolarHBondContact O-CG 3.37Å
147W96.4Very high93.2Very high15 Ų1537.5 Ų37.56%0.05725%0.248CC..EExtended strand (participates in β ladder)trans-163.1166.2178.1-150.7-100.4000110.4C105 S163 Q200 I201 P348 R350C105-W147 HydrophobicContact CB-CD2 3.99Å; C105-W147 HydrophobicContact CB-CE3 3.94Å; C105-W147 HydrophobicContact CB-CG 4.46Å; C105-W147 HydrophobicContact CB-CZ3 4.22Å; C105-W147 VanDerWaalsContact SG-CE2 3.56Å; W147-S163 WeakPolarHBondContact CA-OG 3.32Å; W147-S163 VanDerWaalsContact CB-OG 3.24Å; W147-S163 WeakPolarHBondContact CB-OG 3.35Å; W147-S163 PolarHBondContact N-OG 3Å; W147-S163 PolarHBondContact O-N 3.13Å; W147-S163 PolarHBondContact O-OG 2.83Å; W147-Q200 VanDerWaalsContact CD1-OE1 3.29Å; W147-I201 HydrophobicContact CB-CG2 4.2Å; W147-I201 VanDerWaalsContact CD1-O 3.31Å; W147-P348 HydrophobicContact CE3-CB 3.74Å; W147-P348 HydrophobicContact CE3-CG 3.61Å; W147-P348 HydrophobicContact CZ3-CB 3.92Å; W147-P348 HydrophobicContact CZ3-CG 3.93Å; W147-R350 HydrophobicContact CH2-CB 3.98Å; W147-R350 HydrophobicContact CZ2-CB 4.1Å
148L98Very high93.3Very high2 Ų238.1 Ų38.11%0.0125%0.249CC..EExtended strand (participates in β ladder)trans-141.6160.5174.657.265.9000111.7C105 Q107 I117 S118 A119 L125 A161 V162C105-L148 HydrophobicContact CB-CD1 4.5Å; C105-L148 HydrophobicContact CB-CG 4.14Å; Q107-L148 HydrophobicContact CB-CD1 3.68Å; I117-L148 HydrophobicContact CB-CD2 4.2Å; I117-L148 HydrophobicContact CD1-CD1 3.59Å; I117-L148 HydrophobicContact CD1-CD2 3.94Å; I117-L148 HydrophobicContact CD1-CG 4.24Å; I117-L148 HydrophobicContact CG1-CD1 3.78Å; I117-L148 HydrophobicContact CG1-CD2 3.95Å; S118-L148 VanDerWaalsContact C-CD2 3.49Å; A119-L148 HydrophobicContact CB-CD2 3.67Å; A119-L148 HydrophobicContact CB-CG 4.01Å; A119-L148 VanDerWaalsContact N-CD2 3.34Å; L125-L148 HydrophobicContact CD1-CD2 3.69Å; L148-A161 CarbonylContact C-O 3.58Å; L148-A161 VanDerWaalsContact CA-O 3.26Å; L148-A161 WeakPolarHBondContact CA-O 3.43Å; L148-V162 HydrophobicContact CB-CG2 4.39Å
149S98.5Very high93.5Very high7 Ų736.2 Ų36.25%0.04923%0.234CC..EExtended strand (participates in β ladder)trans-156.8140.3174.2-165.50000111.8Q107 A161 W203Q107-S149 VanDerWaalsContact OE1-CA 3.22Å; S149-A161 PolarHBondContact N-O 3.31Å; S149-A161 PolarHBondContact O-N 3.16Å; S149-W203 PolarHBondContact O-NE1 2.92Å; S149-W203 PolarHBondContact OG-N 2.76Å
150M97.8Very high93.7Very high9 Ų935.8 Ų35.84%0.04423%0.231CC..EExtended strand (participates in β ladder)trans-106.7145.1163.7-78.9175.3160.700110.4Y109 P110 L115 I117 I160Y109-M150 HydrophobicContact CD2-CE 4.46Å; Y109-M150 HydrophobicContact CD2-SD 3.72Å; Y109-M150 HydrophobicContact CE2-SD 4.46Å; P110-M150 HydrophobicContact CG-CB 3.96Å; L115-M150 HydrophobicContact CD2-CE 3.83Å; L115-M150 HydrophobicContact CD2-SD 4.25Å; I117-M150 HydrophobicContact CD1-CE 4.11Å; I117-M150 HydrophobicContact CD1-CG 3.64Å; I117-M150 HydrophobicContact CD1-SD 3.81Å; I117-M150 HydrophobicContact CG1-SD 4.31Å; I117-M150 HydrophobicContact CG2-CE 3.57Å; I117-M150 HydrophobicContact CG2-SD 4.23Å; M150-I160 HydrophobicContact CE-CD1 3.58Å; M150-I160 HydrophobicContact CE-CG1 3.41Å; M150-I160 VanDerWaalsContact CE-CG1 3.41Å; M150-I160 HydrophobicContact CG-CG1 3.92Å; M150-I160 HydrophobicContact SD-CG1 4.48Å
151S97.1Very high94Very high14 Ų1431.7 Ų31.710%0.09820%0.203CC..  trans-76.9132.1-179.4-175.90000111.4V153 A154 W203S151-V153 VanDerWaalsContact C-N 3.32Å; S151-V153 PolarHBondContact OG-N 3.41Å; S151-A154 PolarHBondContact OG-N 3.12Å; S151-W203 VanDerWaalsContact N-CD1 3.25Å
152P94.5Very high94.3Very high66 Ų6630.8 Ų30.843%0.42920%0.199SC..SBendtrans-80.3-10.6175.133.3-35.5000113.9P110 P205P110-P152 HydrophobicContact CB-CB 3.86Å; P110-P152 HydrophobicContact CG-CB 4.47Å; P152-P205 HydrophobicContact CG-CB 3.87Å
153V94.9Very high94.7Very high59 Ų5927.9 Ų27.936%0.35818%0.175SC..SBendtrans-125.5-2.2-173-65.60000114.4S151 C155 P205S151-V153 VanDerWaalsContact C-N 3.32Å; S151-V153 PolarHBondContact OG-N 3.41Å; V153-C155 PolarHBondContact O-N 3.38Å; V153-P205 WeakPolarHBondContact CG1-O 3.35Å
154A95.1Very high95Very high22 Ų2227.5 Ų27.518%0.18217%0.173CC..  trans-76116.6179.500000111S151 H157 A208S151-A154 PolarHBondContact OG-N 3.12Å; A154-H157 VanDerWaalsContact CB-CE1 3.41Å; A154-H157 WeakPolarHBondContact CB-CE1 3.12Å; A154-H157 WeakPolarHBondContact CB-O 3.22Å; A154-A208 HydrophobicContact CB-CB 4.12Å
155C92.2Very high94.8Very high131 Ų13125.9 Ų25.989%0.88516%0.162SC*.SBendtrans-107.3-14.9173.8-51.20000112.9V153V153-C155 PolarHBondContact O-N 3.38Å
156S92.3Very high93.9Very high75 Ų7528.1 Ų28.152%0.52418%0.177SC..SBendtrans-93.2-10.7179.364.40000113.6Y209S156-Y209 WeakPolarHBondContact CB-OH 3.15Å; S156-Y209 WeakPolarHBondContact OG-CE1 3.42Å; S156-Y209 VanDerWaalsContact OG-CZ 3.32Å; S156-Y209 PolarHBondContact OG-OH 3.02Å
157H94.7Very high92.4Very high32 Ų3228.8 Ų28.815%0.14818%0.182CC..  trans-154.7162.6177.470.767.4000109.9A154 L159 W203 A208 Y209 I225A154-H157 VanDerWaalsContact CB-CE1 3.41Å; A154-H157 WeakPolarHBondContact CB-CE1 3.12Å; A154-H157 WeakPolarHBondContact CB-O 3.22Å; H157-L159 HydrophobicContact CB-CD1 4.44Å; H157-L159 HydrophobicContact CB-CG 4.22Å; H157-L159 PolarHBondContact ND1-N 3.16Å; H157-W203 AromaticContact CE1-CH2 3.4Å; H157-W203 VanDerWaalsContact CE1-CH2 3.4Å; H157-W203 WeakPolarHBondContact CE1-CH2 3.16Å; H157-W203 AromaticContact CE1-CZ3 3.58Å; H157-W203 AromaticContact NE2-CH2 3.89Å; H157-W203 AromaticContact NE2-CZ3 3.81Å; H157-A208 PolarHBondContact CE1-O 2.53Å; H157-A208 PolarHBondContact NE2-O 2.79Å; H157-Y209 AromaticContact CD2-CD1 3.91Å; H157-Y209 AromaticContact CD2-CE1 3.81Å; H157-I225 WeakPolarHBondContact NE2-CD1 3.36Å
158N93.5Very high90.5Very high59 Ų5933.7 Ų33.732%0.31622%0.219SC..  trans-12626.9179.361.8-24.1000112.4P180 L181N158-P180 HydrophobicContact CB-CG 4.43Å; N158-P180 WeakPolarHBondContact ND2-CG 3.13Å; N158-P180 VanDerWaalsContact O-CD 3.24Å; N158-P180 WeakPolarHBondContact O-CD 3.47Å; N158-P180 VanDerWaalsContact O-CG 3.28Å; N158-P180 WeakPolarHBondContact O-CG 3.46Å; N158-L181 WeakPolarHBondContact ND2-CD1 3.2Å; N158-L181 WeakPolarHBondContact ND2-CG 3.42Å
159L97.8Very high88.5Confident24 Ų2437.6 Ų37.613%0.12626%0.259CS..PPolyproline II helixtrans-62.2140.7-176.7-61.6172.3000113.2H157 L177 V178 D179 A186 W203 I225H157-L159 HydrophobicContact CB-CD1 4.44Å; H157-L159 HydrophobicContact CB-CG 4.22Å; H157-L159 PolarHBondContact ND1-N 3.16Å; L159-L177 HydrophobicContact CD1-CB 4.3Å; L159-L177 HydrophobicContact CD1-CD1 4.14Å; L159-V178 WeakPolarHBondContact CA-O 3.43Å; L159-D179 HydrophobicContact CD2-CB 4.15Å; L159-A186 HydrophobicContact CD2-CB 3.93Å; L159-W203 HydrophobicContact CB-CH2 4.47Å; L159-W203 HydrophobicContact CB-CZ2 4.2Å; L159-I225 HydrophobicContact CD1-CD1 3.97Å
160I98.5Very high86.5Confident0 Ų042.2 Ų42.20%028%0.28CS..EExtended strand (participates in β ladder)trans-95.6122.3169.8-55.3166.9000108.1I117 L125 I127 M150 V162 L177 V178 P180I117-I160 HydrophobicContact CD1-CD1 4.46Å; I117-I160 HydrophobicContact CD1-CG1 4.38Å; I117-I160 HydrophobicContact CD1-CG2 3.72Å; I117-I160 HydrophobicContact CG2-CD1 3.95Å; L125-I160 HydrophobicContact CD1-CG2 4.49Å; L125-I160 HydrophobicContact CD2-CD1 3.92Å; L125-I160 HydrophobicContact CD2-CG2 4.29Å; I127-I160 HydrophobicContact CD1-CD1 4.12Å; I127-I160 HydrophobicContact CG1-CD1 4.1Å; M150-I160 HydrophobicContact CE-CD1 3.58Å; M150-I160 HydrophobicContact CE-CG1 3.41Å; M150-I160 VanDerWaalsContact CE-CG1 3.41Å; M150-I160 HydrophobicContact CG-CG1 3.92Å; M150-I160 HydrophobicContact SD-CG1 4.48Å; I160-V162 HydrophobicContact CG2-CG2 3.92Å; I160-L177 CarbonylContact O-C 3.57Å; I160-L177 WeakPolarHBondContact O-CA 3.48Å; I160-V178 HydrophobicContact CB-CB 4.29Å; I160-V178 PolarHBondContact N-O 2.97Å; I160-V178 PolarHBondContact O-N 2.78Å; I160-P180 HydrophobicContact CD1-CB 3.92Å; I160-P180 HydrophobicContact CD1-CG 4.5Å
161A98.5Very high84.5Confident0 Ų044.8 Ų44.80%030%0.299CS..EExtended strand (participates in β ladder)trans-87.1130.1172.100000109.5L148 S149 L177 I201 W203 V211L148-A161 CarbonylContact C-O 3.58Å; L148-A161 VanDerWaalsContact CA-O 3.26Å; L148-A161 WeakPolarHBondContact CA-O 3.43Å; S149-A161 PolarHBondContact N-O 3.31Å; S149-A161 PolarHBondContact O-N 3.16Å; A161-L177 HydrophobicContact CB-CD2 3.74Å; A161-I201 HydrophobicContact CB-CD1 3.66Å; A161-I201 HydrophobicContact CB-CG1 4Å; A161-W203 HydrophobicContact CB-CZ2 3.9Å; A161-V211 HydrophobicContact CB-CG1 4.2Å; A161-V211 HydrophobicContact CB-CG2 4.27Å
162V97.1Very high82.9Confident0 Ų044.4 Ų44.40%030%0.296CS..EExtended strand (participates in β ladder)trans-129.3126.5-177177.90000109.1L125 L145 L148 I160 L164 A175 V176 V178L125-V162 HydrophobicContact CD2-CG2 4.27Å; L145-V162 HydrophobicContact CB-CG1 4.26Å; L145-V162 HydrophobicContact CD2-CG1 3.52Å; L145-V162 HydrophobicContact CG-CG1 3.49Å; L145-V162 VanDerWaalsContact CG-CG1 3.49Å; L148-V162 HydrophobicContact CB-CG2 4.39Å; I160-V162 HydrophobicContact CG2-CG2 3.92Å; V162-L164 HydrophobicContact CG1-CD2 4.27Å; V162-A175 CarbonylContact O-C 3.52Å; V162-A175 VanDerWaalsContact O-CA 3.32Å; V162-A175 WeakPolarHBondContact O-CA 2.82Å; V162-V176 HydrophobicContact CB-CG2 3.79Å; V162-V176 HydrophobicContact CG1-CG2 4.24Å; V162-V176 PolarHBondContact N-O 3.21Å; V162-V176 PolarHBondContact O-N 3.36Å; V162-V178 HydrophobicContact CG2-CG2 4.11Å
163S94.9Very high82.3Confident0 Ų041.5 Ų41.50%028%0.279CS..EExtended strand (participates in β ladder)trans-91.3134.7172.255.80000110.8S146 W147S146-S163 PolarHBondContact N-O 2.96Å; S146-S163 WeakPolarHBondContact OG-CB 3.44Å; S146-S163 PolarHBondContact OG-O 3.49Å; S146-S163 VanDerWaalsContact OG-O 3.12Å; S146-S163 PolarHBondContact OG-OG 3.06Å; W147-S163 WeakPolarHBondContact CA-OG 3.32Å; W147-S163 VanDerWaalsContact CB-OG 3.24Å; W147-S163 WeakPolarHBondContact CB-OG 3.35Å; W147-S163 PolarHBondContact N-OG 3Å; W147-S163 PolarHBondContact O-N 3.13Å; W147-S163 PolarHBondContact O-OG 2.83Å
164L92Very high82.1Confident8 Ų844.2 Ų44.24%0.04228%0.282CS..EExtended strand (participates in β ladder)trans-95.7128.3177.7-54.4179.6000109.7F141 Q143 V162 R174 V176 L198F141-L164 HydrophobicContact CD1-CD2 4.4Å; Q143-L164 HydrophobicContact CB-CB 4.32Å; Q143-L164 HydrophobicContact CB-CD1 4.44Å; V162-L164 HydrophobicContact CG1-CD2 4.27Å; L164-R174 WeakPolarHBondContact CB-O 3.29Å; L164-R174 PolarHBondContact N-O 3.43Å; L164-V176 HydrophobicContact CD1-CG1 4.04Å; L164-V176 HydrophobicContact CD2-CG2 4.31Å; L164-L198 WeakPolarHBondContact O-CB 3.5Å; L164-L198 PolarHBondContact O-N 3.21Å
165G82.5Confident82.1Confident4 Ų443.2 Ų43.24%0.04127%0.274CS..  trans-76.9-179.8173.500000112.3S144S144-G165 PolarHBondContact O-N 3.38Å
166P73.7Confident82.2Confident52 Ų5237.4 Ų37.434%0.33823%0.234SC..  trans-62.6141173.829.2-36.5000110.7R216P166-R216 VanDerWaalsContact CG-CZ 3.49Å
167C60.4Low82.5Confident26 Ų2633.9 Ų33.918%0.17621%0.21CC..  trans-118.4143.2169.8-1670000109.9Q143 G169 E170Q143-C167 HydrophobicContact CB-CB 4.17Å; Q143-C167 HydrophobicContact CG-CB 3.75Å; C167-G169 PolarHBondContact O-N 2.99Å; C167-G169 VanDerWaalsContact O-N 3.16Å; C167-E170 HydrophobicContact CB-CB 4.37Å
168S57.7Low82.7Confident118 Ų11832.3 Ų32.383%0.82520%0.203SC*.SBendtrans-62.8114.5170.152.70000109.2
169G54.7Low82.8Confident84 Ų8431 Ų3187%0.86620%0.195SC*.SBendtrans91.1-14.5173.900000116.1C167C167-G169 PolarHBondContact O-N 2.99Å; C167-G169 VanDerWaalsContact O-N 3.16Å
170E57.1Low82.6Confident104 Ų10430.7 Ų30.749%0.48620%0.195SC..  trans-126.5101178.9-71.4175.5-165.500109.5C167 S172C167-E170 HydrophobicContact CB-CB 4.37Å; E170-S172 PolarHBondContact O-N 3.13Å
171S54.8Low82.3Confident62 Ų6237.5 Ų37.543%0.43423%0.231SC..  trans-75.5110.717643.60000110.8Q195S171-Q195 VanDerWaalsContact CB-CB 3.5Å; S171-Q195 PolarHBondContact OG-OE1 3.02Å; S171-Q195 VanDerWaalsContact OG-OE1 3.09Å
172S65.2Low82Confident6 Ų644 Ų444%0.04226%0.263CS..  trans-142.3103.8174.6124.80000111.6Q143 E170 R174Q143-S172 VanDerWaalsContact NE2-CB 3.34Å; Q143-S172 PolarHBondContact NE2-OG 3.03Å; Q143-S172 PolarHBondContact OE1-OG 2.77Å; E170-S172 PolarHBondContact O-N 3.13Å; S172-R174 PolarHBondContact O-N 3Å; S172-R174 VanDerWaalsContact O-N 3.08Å; S172-R174 WeakPolarHBondContact OG-CB 3.37Å
173G80.5Confident81.7Confident6 Ų645.1 Ų45.16%0.06227%0.274CS..  trans-78.549.7162.900000111G191 S194G173-G191 VanDerWaalsContact O-CA 3.23Å; G173-G191 WeakPolarHBondContact O-CA 3.36Å; G173-S194 VanDerWaalsContact CA-O 3.26Å; G173-S194 WeakPolarHBondContact CA-O 3.45Å
174R90.5Very high81.5Confident115 Ų11547.5 Ų47.543%0.43429%0.29SS..  trans-114.1148.7-170-58.2179.8-175.3173.32111.5L164 S172 T188 L198L164-R174 WeakPolarHBondContact CB-O 3.29Å; L164-R174 PolarHBondContact N-O 3.43Å; S172-R174 PolarHBondContact O-N 3Å; S172-R174 VanDerWaalsContact O-N 3.08Å; S172-R174 WeakPolarHBondContact OG-CB 3.37Å; R174-T188 HydrophobicContact CB-CG2 4.34Å; R174-L198 VanDerWaalsContact C-CD1 3.47Å; R174-L198 VanDerWaalsContact O-CD1 3.27Å; R174-L198 WeakPolarHBondContact O-CD1 3.38Å
175A94.8Very high81.6Confident2 Ų250.1 Ų50.12%0.01731%0.306CS..EExtended strand (participates in β ladder)trans-112.7153.4165.200000109.3V162 L189 L198 I201 T213V162-A175 CarbonylContact O-C 3.52Å; V162-A175 VanDerWaalsContact O-CA 3.32Å; V162-A175 WeakPolarHBondContact O-CA 2.82Å; A175-L189 HydrophobicContact CB-CB 4.2Å; A175-L189 HydrophobicContact CB-CD1 4.07Å; A175-L189 HydrophobicContact CB-CG 4.38Å; A175-L189 PolarHBondContact O-N 3.49Å; A175-L198 HydrophobicContact CB-CD1 3.68Å; A175-I201 HydrophobicContact CB-CD1 3.61Å; A175-T213 HydrophobicContact CB-CG2 4.14Å
176V95.7Very high82.1Confident8 Ų852.3 Ų52.35%0.04832%0.324CS..EExtended strand (participates in β ladder)trans-126.6146.1178.5-63.80000109.9F141 V162 L164 V178 T185 T188F141-V176 HydrophobicContact CD1-CG2 4.1Å; F141-V176 HydrophobicContact CE1-CG2 3.59Å; F141-V176 HydrophobicContact CZ-CG2 4.47Å; V162-V176 HydrophobicContact CB-CG2 3.79Å; V162-V176 HydrophobicContact CG1-CG2 4.24Å; V162-V176 PolarHBondContact N-O 3.21Å; V162-V176 PolarHBondContact O-N 3.36Å; L164-V176 HydrophobicContact CD1-CG1 4.04Å; L164-V176 HydrophobicContact CD2-CG2 4.31Å; V176-V178 HydrophobicContact CG2-CG2 4.49Å; V176-T185 HydrophobicContact CB-CG2 4.08Å; V176-T185 HydrophobicContact CG1-CG2 4.31Å; V176-T188 HydrophobicContact CG1-CG2 4.14Å
177L98Very high83.2Confident1 Ų152.2 Ų52.21%0.00532%0.323CS..EExtended strand (participates in β ladder)trans-106.9124.9172.8-55.1-179.9000107.7L159 I160 A161 A186 T187 L189 W203 I225L159-L177 HydrophobicContact CD1-CB 4.3Å; L159-L177 HydrophobicContact CD1-CD1 4.14Å; I160-L177 CarbonylContact O-C 3.57Å; I160-L177 WeakPolarHBondContact O-CA 3.48Å; A161-L177 HydrophobicContact CB-CD2 3.74Å; L177-A186 PolarHBondContact O-N 3.08Å; L177-T187 HydrophobicContact CD1-CG2 4.44Å; L177-T187 PolarHBondContact N-O 2.73Å; L177-T187 PolarHBondContact O-N 3.44Å; L177-L189 HydrophobicContact CD1-CD2 4.3Å; L177-W203 HydrophobicContact CD2-CH2 4.36Å; L177-W203 HydrophobicContact CD2-CZ2 4.09Å; L177-I225 HydrophobicContact CD1-CB 3.53Å; L177-I225 HydrophobicContact CD1-CD1 4.27Å; L177-I225 HydrophobicContact CD1-CG1 4.46Å; L177-I225 HydrophobicContact CD1-CG2 3.5Å; L177-I225 HydrophobicContact CD2-CG2 4.33Å
178V98.1Very high84.8Confident0 Ų053.3 Ų53.30%033%0.329CS..EExtended strand (participates in β ladder)trans-108.9132.9-177.1-177.30000108.4L125 V139 F141 L159 I160 V162 V176 P180 C184L125-V178 HydrophobicContact CD2-CB 4.18Å; L125-V178 HydrophobicContact CD2-CG1 4Å; L125-V178 HydrophobicContact CD2-CG2 4.07Å; V139-V178 HydrophobicContact CG1-CG1 4.44Å; V139-V178 HydrophobicContact CG2-CG1 4.05Å; F141-V178 HydrophobicContact CE1-CG2 4.01Å; F141-V178 HydrophobicContact CZ-CG2 3.64Å; L159-V178 WeakPolarHBondContact CA-O 3.43Å; I160-V178 HydrophobicContact CB-CB 4.29Å; I160-V178 PolarHBondContact N-O 2.97Å; I160-V178 PolarHBondContact O-N 2.78Å; V162-V178 HydrophobicContact CG2-CG2 4.11Å; V176-V178 HydrophobicContact CG2-CG2 4.49Å; V178-P180 WeakPolarHBondContact O-CD 3.27Å; V178-C184 WeakPolarHBondContact CG1-O 3.43Å
179D96.4Very high86.5Confident30 Ų3047.7 Ų47.716%0.1629%0.289CS..EExtended strand (participates in β ladder)trans-85.5114.2167.8-174.2-40.2000108.5L159 L181 M182 G183 C184 A186L159-D179 HydrophobicContact CD2-CB 4.15Å; D179-L181 VanDerWaalsContact C-N 3.28Å; D179-L181 PolarHBondContact O-N 2.71Å; D179-L181 WeakPolarHBondContact OD1-CA 3.28Å; D179-L181 WeakPolarHBondContact OD1-CB 3.07Å; D179-L181 PolarHBondContact OD1-N 3.47Å; D179-M182 HydrophobicContact CB-CB 4.13Å; D179-M182 HydrophobicContact CB-CG 4.28Å; D179-M182 PolarHBondContact O-N 2.89Å; D179-M182 PolarHBondContact OD1-N 3.21Å; D179-M182 VanDerWaalsContact OD1-N 3.12Å; D179-G183 PolarHBondContact O-N 2.92Å; D179-C184 PolarHBondContact N-O 3.03Å; D179-C184 PolarHBondContact O-N 3.15Å; D179-A186 HydrophobicContact CB-CB 4.21Å
180P94.4Very high87.9Confident18 Ų1847.5 Ų47.512%0.11727%0.268CS..THydrogen-bonded Turntrans-70.5-22.4-177.729.5-35000113.4I127 N158 I160 V178I127-P180 HydrophobicContact CD1-CB 3.61Å; N158-P180 HydrophobicContact CB-CG 4.43Å; N158-P180 WeakPolarHBondContact ND2-CG 3.13Å; N158-P180 VanDerWaalsContact O-CD 3.24Å; N158-P180 WeakPolarHBondContact O-CD 3.47Å; N158-P180 VanDerWaalsContact O-CG 3.28Å; N158-P180 WeakPolarHBondContact O-CG 3.46Å; I160-P180 HydrophobicContact CD1-CB 3.92Å; I160-P180 HydrophobicContact CD1-CG 4.5Å; V178-P180 WeakPolarHBondContact O-CD 3.27Å
181L91.2Very high88.3Confident144 Ų14444.5 Ų44.575%0.75427%0.265SS*.THydrogen-bonded Turntrans-78.6-37.9178.2-60.8174000111.1N158 D179N158-L181 WeakPolarHBondContact ND2-CD1 3.2Å; N158-L181 WeakPolarHBondContact ND2-CG 3.42Å; D179-L181 VanDerWaalsContact C-N 3.28Å; D179-L181 PolarHBondContact O-N 2.71Å; D179-L181 WeakPolarHBondContact OD1-CA 3.28Å; D179-L181 WeakPolarHBondContact OD1-CB 3.07Å; D179-L181 PolarHBondContact OD1-N 3.47Å
182M91.6Very high89.7Confident137 Ų13742.7 Ų42.768%0.67525%0.252SS*.THydrogen-bonded Turntrans-82.4-20176.4-60.8-170.467.100112.9D179 C184D179-M182 HydrophobicContact CB-CB 4.13Å; D179-M182 HydrophobicContact CB-CG 4.28Å; D179-M182 PolarHBondContact O-N 2.89Å; D179-M182 PolarHBondContact OD1-N 3.21Å; D179-M182 VanDerWaalsContact OD1-N 3.12Å; M182-C184 VanDerWaalsContact C-N 3.27Å; M182-C184 WeakPolarHBondContact CB-SG 3.22Å; M182-C184 PolarHBondContact O-N 3.13Å
183G91.1Very high90.9Very high22 Ų2243 Ų4323%0.22725%0.253CS..THydrogen-bonded Turntrans66.229.1-17600000113.1V139 D179V139-G183 WeakPolarHBondContact CG2-O 3.38Å; D179-G183 PolarHBondContact O-N 2.92Å
184C92Very high91.3Very high50 Ų5045 Ų4534%0.33827%0.266SS..EExtended strand (participates in β ladder)trans-141.7160.5-176.268.70000113.1V178 D179 M182 A186V178-C184 WeakPolarHBondContact CG1-O 3.43Å; D179-C184 PolarHBondContact N-O 3.03Å; D179-C184 PolarHBondContact O-N 3.15Å; M182-C184 VanDerWaalsContact C-N 3.27Å; M182-C184 WeakPolarHBondContact CB-SG 3.22Å; M182-C184 PolarHBondContact O-N 3.13Å; C184-A186 PolarHBondContact O-N 3.4Å
185T93.1Very high91.1Very high63 Ų6346.1 Ų46.139%0.38728%0.276SS..EExtended strand (participates in β ladder)trans-65.5119.9172.2-58.50000110.1V176V176-T185 HydrophobicContact CB-CG2 4.08Å; V176-T185 HydrophobicContact CG1-CG2 4.31Å
186A94.3Very high90.8Very high51 Ų5148 Ų4842%0.42129%0.289SS..EExtended strand (participates in β ladder)trans-88.2-41.6177.700000112.2L159 L177 D179 C184L159-A186 HydrophobicContact CD2-CB 3.93Å; L177-A186 PolarHBondContact O-N 3.08Å; D179-A186 HydrophobicContact CB-CB 4.21Å; C184-A186 PolarHBondContact O-N 3.4Å
187T95.1Very high90.5Very high49 Ų4947.6 Ų47.630%0.30129%0.287SS..EExtended strand (participates in β ladder)trans-150.4145.7-176-62.90000110.4L177 P228L177-T187 HydrophobicContact CD1-CG2 4.44Å; L177-T187 PolarHBondContact N-O 2.73Å; L177-T187 PolarHBondContact O-N 3.44Å; T187-P228 HydrophobicContact CG2-CB 3.65Å; T187-P228 HydrophobicContact CG2-CG 3.87Å
188T93.9Very high90.3Very high49 Ų4947.7 Ų47.730%0.30129%0.287SS..EExtended strand (participates in β ladder)trans-111.6125.7172.8-60.40000109.2R174 V176 L190R174-T188 HydrophobicContact CB-CG2 4.34Å; V176-T188 HydrophobicContact CG1-CG2 4.14Å; T188-L190 HydrophobicContact CG2-CD2 4.2Å; T188-L190 PolarHBondContact O-N 2.95Å
189L94.4Very high90.1Very high0 Ų047.8 Ų47.80%029%0.288CS..EExtended strand (participates in β ladder)trans-77109170.5-54.3-175.4000107.9A175 L177 G191 W223 P228A175-L189 HydrophobicContact CB-CB 4.2Å; A175-L189 HydrophobicContact CB-CD1 4.07Å; A175-L189 HydrophobicContact CB-CG 4.38Å; A175-L189 PolarHBondContact O-N 3.49Å; L177-L189 HydrophobicContact CD1-CD2 4.3Å; L189-G191 PolarHBondContact O-N 3.07Å; L189-W223 HydrophobicContact CB-CD2 4.33Å; L189-W223 HydrophobicContact CB-CE3 4.08Å; L189-W223 HydrophobicContact CB-CZ3 4.18Å; L189-W223 HydrophobicContact CD1-CB 4.05Å; L189-W223 HydrophobicContact CD1-CD2 4.14Å; L189-W223 HydrophobicContact CD1-CG 3.94Å; L189-P228 WeakPolarHBondContact CA-O 3.36Å; L189-P228 HydrophobicContact CD2-CB 3.69Å
190L84.1Confident90.2Very high81 Ų8146.4 Ų46.442%0.42428%0.28SS..  trans-74125.1-170.5-64.6179.2000110.8T188 S192 W223 P228 T229T188-L190 HydrophobicContact CG2-CD2 4.2Å; T188-L190 PolarHBondContact O-N 2.95Å; L190-S192 PolarHBondContact O-N 2.65Å; L190-S192 VanDerWaalsContact O-N 3.16Å; L190-W223 WeakPolarHBondContact O-CH2 3.33Å; L190-P228 PolarHBondContact N-O 3.47Å; L190-T229 HydrophobicContact CD1-CG2 4.14Å
191G65.5Low90.3Very high40 Ų4045.5 Ų45.541%0.41228%0.275SS..  trans-56.1112-162.800000115G173 L189G173-G191 VanDerWaalsContact O-CA 3.23Å; G173-G191 WeakPolarHBondContact O-CA 3.36Å; L189-G191 PolarHBondContact O-N 3.07Å
192S83.5Confident90.6Very high24 Ų2439.7 Ų39.717%0.16825%0.245CC..  trans-91.6-19.1155.8-82.40000112.4L190 R219 P231 Y247L190-S192 PolarHBondContact O-N 2.65Å; L190-S192 VanDerWaalsContact O-N 3.16Å; S192-R219 PolarHBondContact O-NH1 2.88Å; S192-P231 VanDerWaalsContact CB-CG 3.44Å; S192-P231 WeakPolarHBondContact OG-CD 3.3Å; S192-P231 WeakPolarHBondContact OG-CG 3.39Å; S192-Y247 WeakPolarHBondContact CB-OH 3.06Å; S192-Y247 PolarHBondContact OG-OH 2.73Å
193H91.4Very high90.9Very high12 Ų1233.3 Ų33.36%0.05621%0.214CC..SBendtrans-71.3153.9169.7-74.6-81.6000111.2L198 T213 D217 R219 L221H193-L198 HydrophobicContact CB-CD2 3.6Å; H193-L198 WeakPolarHBondContact CD2-CD2 3.37Å; H193-T213 PolarHBondContact CD2-OG1 2.97Å; H193-T213 PolarHBondContact NE2-OG1 2.78Å; H193-D217 VanDerWaalsContact CA-OD2 3.27Å; H193-D217 WeakPolarHBondContact CA-OD2 3.41Å; H193-D217 WeakPolarHBondContact CB-OD2 3.25Å; H193-D217 IonicContact CE1-OD1 3.78Å; H193-D217 IonicContact CG-OD2 3.05Å; H193-D217 IonicContact ND1-OD1 3.24Å; H193-D217 PolarHBondContact ND1-OD1 3.47Å; H193-D217 IonicContact ND1-OD2 3.83Å; H193-D217 PolarHBondContact ND1-OD2 3.09Å; H193-R219 PolarHBondContact CE1-O 3.29Å; H193-L221 WeakPolarHBondContact NE2-CD1 3.33Å
194S89Confident91.2Very high48 Ų4832.5 Ų32.534%0.33620%0.204SC..  trans-62.2165.1175.674.90000112G173 S196 G197 D217G173-S194 VanDerWaalsContact CA-O 3.26Å; G173-S194 WeakPolarHBondContact CA-O 3.45Å; S194-S196 PolarHBondContact O-N 3.4Å; S194-S196 PolarHBondContact OG-N 3.32Å; S194-S196 PolarHBondContact OG-OG 3.3Å; S194-G197 PolarHBondContact O-N 3.14Å; S194-D217 PolarHBondContact N-OD2 3.41Å; S194-D217 WeakPolarHBondContact OG-CB 3.48Å
195Q86.4Confident91.2Very high139 Ų13931.8 Ų31.865%0.6520%0.199SC*.THydrogen-bonded Turntrans-63.5-8.5177.1-68.2-168.49.900114.7S171 G197S171-Q195 VanDerWaalsContact CB-CB 3.5Å; S171-Q195 PolarHBondContact OG-OE1 3.02Å; S171-Q195 VanDerWaalsContact OG-OE1 3.09Å; Q195-G197 PolarHBondContact O-N 2.57Å
196S87.2Confident91.1Very high42 Ų4235 Ų3529%0.29420%0.204SC..THydrogen-bonded Turntrans-69.4-12.8176.963.30000113.5S194 R216S194-S196 PolarHBondContact O-N 3.4Å; S194-S196 PolarHBondContact OG-N 3.32Å; S194-S196 PolarHBondContact OG-OG 3.3Å; S196-R216 VanDerWaalsContact O-CD 3.32Å; S196-R216 WeakPolarHBondContact O-CD 3.45Å; S196-R216 VanDerWaalsContact OG-CB 3.29Å; S196-R216 WeakPolarHBondContact OG-CB 3.49Å
197G89.5Confident91.1Very high0 Ų032.8 Ų32.80%019%0.186CC..  trans92.6166174.100000113.6S194 Q195 R216S194-G197 PolarHBondContact O-N 3.14Å; Q195-G197 PolarHBondContact O-N 2.57Å; G197-R216 PolarHBondContact O-N 2.82Å
198L94Very high91Very high2 Ų231.5 Ų31.51%0.0118%0.181CC..EExtended strand (participates in β ladder)trans-88.5152.6179.5-59.5-174.4000111.2S146 L164 R174 A175 H193 T213S146-L198 WeakPolarHBondContact CB-O 3.21Å; S146-L198 PolarHBondContact OG-O 2.72Å; L164-L198 WeakPolarHBondContact O-CB 3.5Å; L164-L198 PolarHBondContact O-N 3.21Å; R174-L198 VanDerWaalsContact C-CD1 3.47Å; R174-L198 VanDerWaalsContact O-CD1 3.27Å; R174-L198 WeakPolarHBondContact O-CD1 3.38Å; A175-L198 HydrophobicContact CB-CD1 3.68Å; H193-L198 HydrophobicContact CB-CD2 3.6Å; H193-L198 WeakPolarHBondContact CD2-CD2 3.37Å; L198-T213 HydrophobicContact CD1-CG2 4.2Å
199T94.6Very high91.1Very high2 Ų233.1 Ų33.11%0.01218%0.182CC..EExtended strand (participates in β ladder)trans-116.4-30.1176.645.30000112.6G214 R216 V258 V346 P348T199-G214 PolarHBondContact N-O 3.45Å; T199-G214 PolarHBondContact OG1-O 3.41Å; T199-G214 VanDerWaalsContact OG1-O 3.07Å; T199-R216 HydrophobicContact CG2-CG 3.45Å; T199-R216 VanDerWaalsContact CG2-CG 3.45Å; T199-V258 WeakPolarHBondContact CB-O 3.16Å; T199-V258 PolarHBondContact OG1-O 2.79Å; T199-V346 HydrophobicContact CG2-CG1 4.19Å; T199-P348 VanDerWaalsContact O-CB 3.25Å; T199-P348 WeakPolarHBondContact O-CB 3.46Å; T199-P348 WeakPolarHBondContact O-CG 3.36Å
200Q96.9Very high91.2Very high1 Ų133.4 Ų33.41%0.00518%0.184CC..EExtended strand (participates in β ladder)trans-141.4149.7-172.7-79.1-70.1-6.400111.2W147 T213 G214 L259 L261 P348 I349W147-Q200 VanDerWaalsContact CD1-OE1 3.29Å; Q200-T213 WeakPolarHBondContact O-CA 3.41Å; Q200-G214 PolarHBondContact N-O 2.88Å; Q200-G214 VanDerWaalsContact N-O 3.13Å; Q200-G214 PolarHBondContact O-N 2.67Å; Q200-L259 PolarHBondContact NE2-O 2.77Å; Q200-L261 HydrophobicContact CB-CB 4.22Å; Q200-L261 HydrophobicContact CB-CD1 3.77Å; Q200-L261 HydrophobicContact CB-CG 3.91Å; Q200-L261 HydrophobicContact CG-CB 4.47Å; Q200-L261 HydrophobicContact CG-CG 4.34Å; Q200-P348 HydrophobicContact CG-CB 4.34Å; Q200-I349 PolarHBondContact NE2-O 3.05Å; Q200-I349 VanDerWaalsContact NE2-O 3.11Å
201I97.9Very high91.8Very high0 Ų029.6 Ų29.60%016%0.163CC..EExtended strand (participates in β ladder)trans-149.5138.2169.5-165.3159.9000109.9W147 A161 A175 V211 V212 T213W147-I201 HydrophobicContact CB-CG2 4.2Å; W147-I201 VanDerWaalsContact CD1-O 3.31Å; A161-I201 HydrophobicContact CB-CD1 3.66Å; A161-I201 HydrophobicContact CB-CG1 4Å; A175-I201 HydrophobicContact CB-CD1 3.61Å; I201-V211 HydrophobicContact CD1-CG1 3.72Å; I201-V211 HydrophobicContact CG1-CG1 3.36Å; I201-V212 CarbonylContact C-O 3.58Å; I201-V212 WeakPolarHBondContact CA-O 2.96Å; I201-T213 HydrophobicContact CD1-CG2 3.89Å; I201-T213 HydrophobicContact CG1-CG2 3.96Å
202T98Very high93.3Very high21 Ų2127.7 Ų27.713%0.12914%0.144CC..EExtended strand (participates in β ladder)trans-150.4137.4178.8-172.50000110.9V212 L261 F263T202-V212 HydrophobicContact CG2-CB 4.13Å; T202-V212 PolarHBondContact N-O 3.5Å; T202-V212 PolarHBondContact O-N 2.73Å; T202-L261 HydrophobicContact CG2-CB 4.17Å; T202-F263 HydrophobicContact CG2-CD2 3.97Å; T202-F263 HydrophobicContact CG2-CE2 3.85Å
203W98Very high94Very high4 Ų426.5 Ų26.52%0.01514%0.136CC..EExtended strand (participates in β ladder)trans-73.4146.5172.4-73.493.1000111.3S149 S151 H157 L159 A161 L177 A208 V211 I225 F263S149-W203 PolarHBondContact O-NE1 2.92Å; S149-W203 PolarHBondContact OG-N 2.76Å; S151-W203 VanDerWaalsContact N-CD1 3.25Å; H157-W203 AromaticContact CE1-CH2 3.4Å; H157-W203 VanDerWaalsContact CE1-CH2 3.4Å; H157-W203 WeakPolarHBondContact CE1-CH2 3.16Å; H157-W203 AromaticContact CE1-CZ3 3.58Å; H157-W203 AromaticContact NE2-CH2 3.89Å; H157-W203 AromaticContact NE2-CZ3 3.81Å; L159-W203 HydrophobicContact CB-CH2 4.47Å; L159-W203 HydrophobicContact CB-CZ2 4.2Å; A161-W203 HydrophobicContact CB-CZ2 3.9Å; L177-W203 HydrophobicContact CD2-CH2 4.36Å; L177-W203 HydrophobicContact CD2-CZ2 4.09Å; W203-A208 WeakPolarHBondContact CZ3-O 3.4Å; W203-V211 HydrophobicContact CD2-CG2 3.5Å; W203-V211 VanDerWaalsContact CD2-CG2 3.5Å; W203-V211 HydrophobicContact CE3-CG2 3.31Å; W203-V211 HydrophobicContact CG-CG2 4.3Å; W203-V211 HydrophobicContact CH2-CG2 3.58Å; W203-V211 HydrophobicContact CZ2-CG2 3.77Å; W203-V211 HydrophobicContact CZ3-CG2 3.35Å; W203-I225 HydrophobicContact CH2-CD1 3.73Å; W203-I225 HydrophobicContact CH2-CG2 3.87Å; W203-I225 HydrophobicContact CZ3-CD1 4.01Å; W203-I225 HydrophobicContact CZ3-CG2 4.02Å; W203-F263 WeakPolarHBondContact O-CD2 3.47Å; W203-F263 WeakPolarHBondContact O-CE2 3.08Å
204S95.8Very high94.2Very high4 Ų426 Ų263%0.02813%0.133CC..  trans-65.7130.6167176.70000109.9R206 A207 V210S204-R206 PolarHBondContact O-N 2.96Å; S204-R206 PolarHBondContact OG-N 3.05Å; S204-A207 PolarHBondContact OG-N 2.72Å; S204-V210 PolarHBondContact N-O 3.11Å
205P93.3Very high94.5Very high36 Ų3623.7 Ų23.723%0.23412%0.117CC..SBendtrans-79.67173.435-36.7000112.9P152 V153 F263 G267P152-P205 HydrophobicContact CG-CB 3.87Å; V153-P205 WeakPolarHBondContact CG1-O 3.35Å; P205-F263 VanDerWaalsContact CD-CG 3.44Å; P205-F263 HydrophobicContact CG-CB 3.76Å; P205-F263 HydrophobicContact CG-CG 4.07Å; P205-G267 VanDerWaalsContact CG-CA 3.49Å
206R90.9Very high94.8Very high129 Ų12919.2 Ų19.249%0.4879%0.094SC..SBendtrans-124.7-15-179.1-160.2176.3-156.6-1224113.8S204S204-R206 PolarHBondContact O-N 2.96Å; S204-R206 PolarHBondContact OG-N 3.05Å
207A93.1Very high95.1Very high5 Ų518.9 Ų18.94%0.0419%0.089CC..  trans-138.1109.7-174.300000110.5S204 Y209 V210 H300S204-A207 PolarHBondContact OG-N 2.72Å; A207-Y209 PolarHBondContact O-N 2.94Å; A207-Y209 VanDerWaalsContact O-N 3.08Å; A207-V210 HydrophobicContact CB-CB 3.84Å; A207-V210 HydrophobicContact CB-CG2 3.61Å; A207-V210 PolarHBondContact O-N 3.4Å; A207-H300 HydrophobicContact CB-CB 3.93Å
208A94.1Very high95.3Very high23 Ų2318.9 Ų18.919%0.199%0.089CC..THydrogen-bonded Turntrans-53.5-35-173.300000113.7A154 H157 W203A154-A208 HydrophobicContact CB-CB 4.12Å; H157-A208 PolarHBondContact CE1-O 2.53Å; H157-A208 PolarHBondContact NE2-O 2.79Å; W203-A208 WeakPolarHBondContact CZ3-O 3.4Å
209Y95.9Very high95.4Very high82 Ų8219.8 Ų19.832%0.3229%0.092SC..THydrogen-bonded Turntrans-974.8-175.9-56-71000114.4S156 H157 A207 D224 I225 R226S156-Y209 WeakPolarHBondContact CB-OH 3.15Å; S156-Y209 WeakPolarHBondContact OG-CE1 3.42Å; S156-Y209 VanDerWaalsContact OG-CZ 3.32Å; S156-Y209 PolarHBondContact OG-OH 3.02Å; H157-Y209 AromaticContact CD2-CD1 3.91Å; H157-Y209 AromaticContact CD2-CE1 3.81Å; A207-Y209 PolarHBondContact O-N 2.94Å; A207-Y209 VanDerWaalsContact O-N 3.08Å; Y209-D224 WeakPolarHBondContact O-CA 3.45Å; Y209-I225 HydrophobicContact CD1-CD1 4Å; Y209-I225 HydrophobicContact CD1-CG1 4.05Å; Y209-I225 PolarHBondContact O-N 2.93Å; Y209-R226 HydrophobicContact CD1-CG 4.04Å; Y209-R226 HydrophobicContact CG-CG 4.27Å
210V95.8Very high95.5Very high7 Ų719.7 Ų19.74%0.0429%0.092CC..EExtended strand (participates in β ladder)trans-104.4125.8-174.4177.40000111.6S204 A207 Y222 W223 I301S204-V210 PolarHBondContact N-O 3.11Å; A207-V210 HydrophobicContact CB-CB 3.84Å; A207-V210 HydrophobicContact CB-CG2 3.61Å; A207-V210 PolarHBondContact O-N 3.4Å; V210-Y222 HydrophobicContact CG1-CD1 3.88Å; V210-W223 VanDerWaalsContact CA-O 3.27Å; V210-W223 WeakPolarHBondContact CA-O 3.47Å; V210-I301 HydrophobicContact CG2-CD1 4.27Å; V210-I301 HydrophobicContact CG2-CG1 4.3Å
211V97Very high95.4Very high0 Ų019.6 Ų19.60%09%0.092CC..EExtended strand (participates in β ladder)trans-119.9142.4172.6178.90000109.4A161 I201 W203 W223 I225A161-V211 HydrophobicContact CB-CG1 4.2Å; A161-V211 HydrophobicContact CB-CG2 4.27Å; I201-V211 HydrophobicContact CD1-CG1 3.72Å; I201-V211 HydrophobicContact CG1-CG1 3.36Å; W203-V211 HydrophobicContact CD2-CG2 3.5Å; W203-V211 VanDerWaalsContact CD2-CG2 3.5Å; W203-V211 HydrophobicContact CE3-CG2 3.31Å; W203-V211 HydrophobicContact CG-CG2 4.3Å; W203-V211 HydrophobicContact CH2-CG2 3.58Å; W203-V211 HydrophobicContact CZ2-CG2 3.77Å; W203-V211 HydrophobicContact CZ3-CG2 3.35Å; V211-W223 PolarHBondContact N-O 2.94Å; V211-W223 PolarHBondContact O-N 3.49Å; V211-I225 HydrophobicContact CG2-CG2 3.78Å
212V97.4Very high95.3Very high0 Ų019.8 Ų19.80%09%0.092CC..EExtended strand (participates in β ladder)trans-112.2131.6173.1-176.40000109.8I201 T202 V220 L221 Y222 L261 F263 L270I201-V212 CarbonylContact C-O 3.58Å; I201-V212 WeakPolarHBondContact CA-O 2.96Å; T202-V212 HydrophobicContact CG2-CB 4.13Å; T202-V212 PolarHBondContact N-O 3.5Å; T202-V212 PolarHBondContact O-N 2.73Å; V212-V220 HydrophobicContact CG1-CG1 3.43Å; V212-V220 VanDerWaalsContact CG1-CG1 3.43Å; V212-L221 CarbonylContact C-O 3.59Å; V212-L221 VanDerWaalsContact CA-O 3.28Å; V212-L221 WeakPolarHBondContact CA-O 3.19Å; V212-Y222 HydrophobicContact CG1-CD2 4.37Å; V212-Y222 HydrophobicContact CG1-CE2 4.15Å; V212-Y222 HydrophobicContact CG2-CD1 3.52Å; V212-Y222 HydrophobicContact CG2-CD2 4.09Å; V212-Y222 HydrophobicContact CG2-CE1 3.4Å; V212-Y222 HydrophobicContact CG2-CE2 3.96Å; V212-Y222 HydrophobicContact CG2-CG 3.86Å; V212-L261 HydrophobicContact CG1-CD1 4.21Å; V212-F263 HydrophobicContact CB-CE2 4.35Å; V212-F263 HydrophobicContact CB-CZ 4.44Å; V212-F263 HydrophobicContact CG2-CE2 3.8Å; V212-F263 HydrophobicContact CG2-CZ 3.48Å; V212-F263 VanDerWaalsContact CG2-CZ 3.48Å; V212-L270 HydrophobicContact CG1-CD2 4.12Å
213T97.7Very high95.2Very high0 Ų019 Ų190%09%0.087CC..EExtended strand (participates in β ladder)trans-114.2142.8176.856.70000111.2A175 H193 L198 Q200 I201 V220 L221 W223A175-T213 HydrophobicContact CB-CG2 4.14Å; H193-T213 PolarHBondContact CD2-OG1 2.97Å; H193-T213 PolarHBondContact NE2-OG1 2.78Å; L198-T213 HydrophobicContact CD1-CG2 4.2Å; Q200-T213 WeakPolarHBondContact O-CA 3.41Å; I201-T213 HydrophobicContact CD1-CG2 3.89Å; I201-T213 HydrophobicContact CG1-CG2 3.96Å; T213-V220 CarbonylContact O-C 3.54Å; T213-V220 VanDerWaalsContact O-CA 3.28Å; T213-V220 WeakPolarHBondContact O-CA 3.33Å; T213-L221 PolarHBondContact N-O 3.16Å; T213-L221 PolarHBondContact O-N 3.2Å; T213-W223 PolarHBondContact OG1-NE1 2.76Å
214G96.7Very high95Very high0 Ų019.5 Ų19.50%09%0.09CC..EExtended strand (participates in β ladder)trans-115.7135.4170.500000110.4T199 Q200T199-G214 PolarHBondContact N-O 3.45Å; T199-G214 PolarHBondContact OG1-O 3.41Å; T199-G214 VanDerWaalsContact OG1-O 3.07Å; Q200-G214 PolarHBondContact N-O 2.88Å; Q200-G214 VanDerWaalsContact N-O 3.13Å; Q200-G214 PolarHBondContact O-N 2.67Å
215G94.6Very high95Very high0 Ų020.1 Ų20.10%09%0.093CC..EExtended strand (participates in β ladder)trans-113.7164.6-176.600000114.6D217 G218 R219 V258G215-D217 WeakPolarHBondContact CA-OD1 3.35Å; G215-D217 PolarHBondContact O-N 2.84Å; G215-G218 PolarHBondContact O-N 3.25Å; G215-G218 VanDerWaalsContact O-N 3.07Å; G215-R219 PolarHBondContact N-O 3.4Å; G215-R219 VanDerWaalsContact N-O 3.11Å; G215-V258 PolarHBondContact O-N 2.91Å
216R92.8Very high95Very high46 Ų4625.3 Ų25.317%0.17411%0.108CC..THydrogen-bonded Turntrans-66.8-18.2166.6-70.3-163.2-176.6-166.4-3.6113.2P166 S196 G197 T199 G218 V346P166-R216 VanDerWaalsContact CG-CZ 3.49Å; S196-R216 VanDerWaalsContact O-CD 3.32Å; S196-R216 WeakPolarHBondContact O-CD 3.45Å; S196-R216 VanDerWaalsContact OG-CB 3.29Å; S196-R216 WeakPolarHBondContact OG-CB 3.49Å; G197-R216 PolarHBondContact O-N 2.82Å; T199-R216 HydrophobicContact CG2-CG 3.45Å; T199-R216 VanDerWaalsContact CG2-CG 3.45Å; R216-G218 PolarHBondContact O-N 3.43Å; R216-V346 PolarHBondContact NH2-O 3.46Å
217D92.8Very high95.1Very high35 Ų3525.2 Ų25.219%0.18711%0.111CC..THydrogen-bonded Turntrans-73.3-2.9168.952.517.6000114.1H193 S194 G215 R219H193-D217 VanDerWaalsContact CA-OD2 3.27Å; H193-D217 WeakPolarHBondContact CA-OD2 3.41Å; H193-D217 WeakPolarHBondContact CB-OD2 3.25Å; H193-D217 IonicContact CE1-OD1 3.78Å; H193-D217 IonicContact CG-OD2 3.05Å; H193-D217 IonicContact ND1-OD1 3.24Å; H193-D217 PolarHBondContact ND1-OD1 3.47Å; H193-D217 IonicContact ND1-OD2 3.83Å; H193-D217 PolarHBondContact ND1-OD2 3.09Å; S194-D217 PolarHBondContact N-OD2 3.41Å; S194-D217 WeakPolarHBondContact OG-CB 3.48Å; G215-D217 WeakPolarHBondContact CA-OD1 3.35Å; G215-D217 PolarHBondContact O-N 2.84Å; D217-R219 HydrophobicContact CB-CG 4.25Å; D217-R219 PolarHBondContact O-N 2.89Å; D217-R219 WeakPolarHBondContact OD1-CB 3.36Å; D217-R219 PolarHBondContact OD1-N 2.88Å
218G94.2Very high95.1Very high0 Ų026.5 Ų26.50%012%0.119CC..SBendtrans74.57.7-179.200000114.1G215 R216 A253 H254 G256G215-G218 PolarHBondContact O-N 3.25Å; G215-G218 VanDerWaalsContact O-N 3.07Å; R216-G218 PolarHBondContact O-N 3.43Å; G218-A253 WeakPolarHBondContact O-CB 3.4Å; G218-A253 PolarHBondContact O-N 3.09Å; G218-H254 VanDerWaalsContact CA-O 3.26Å; G218-H254 WeakPolarHBondContact CA-O 3.38Å; G218-H254 PolarHBondContact O-N 3Å; G218-G256 WeakPolarHBondContact CA-O 3.2Å
219R95.7Very high95Very high20 Ų2030.1 Ų30.18%0.07514%0.139CC..  trans-82148.2174.6-57.4-177.770.5-163.2-1.7109.8S192 H193 G215 D217 L221 Y247 S248 A251S192-R219 PolarHBondContact O-NH1 2.88Å; H193-R219 PolarHBondContact CE1-O 3.29Å; G215-R219 PolarHBondContact N-O 3.4Å; G215-R219 VanDerWaalsContact N-O 3.11Å; D217-R219 HydrophobicContact CB-CG 4.25Å; D217-R219 PolarHBondContact O-N 2.89Å; D217-R219 WeakPolarHBondContact OD1-CB 3.36Å; D217-R219 PolarHBondContact OD1-N 2.88Å; R219-L221 HydrophobicContact CB-CD2 4.36Å; R219-L221 HydrophobicContact CB-CG 4.4Å; R219-Y247 PolarHBondContact NH2-OH 2.83Å; R219-S248 PolarHBondContact NH2-O 3.37Å; R219-A251 WeakPolarHBondContact CG-O 3.34Å; R219-A251 PolarHBondContact NE-O 2.76Å
220V96.6Very high94.7Very high0 Ų032 Ų320%015%0.148CC..EExtended strand (participates in β ladder)trans-124.9117.8168.3177.20000107.8V212 T213 L235 A253 V258 L261 L270V212-V220 HydrophobicContact CG1-CG1 3.43Å; V212-V220 VanDerWaalsContact CG1-CG1 3.43Å; T213-V220 CarbonylContact O-C 3.54Å; T213-V220 VanDerWaalsContact O-CA 3.28Å; T213-V220 WeakPolarHBondContact O-CA 3.33Å; V220-L235 HydrophobicContact CB-CB 4.19Å; V220-L235 HydrophobicContact CB-CD1 3.97Å; V220-L235 HydrophobicContact CB-CG 4.22Å; V220-L235 HydrophobicContact CG1-CD1 3.62Å; V220-L235 HydrophobicContact CG1-CG 4.1Å; V220-L235 PolarHBondContact O-N 2.93Å; V220-A253 HydrophobicContact CB-CB 3.87Å; V220-A253 HydrophobicContact CG2-CB 3.6Å; V220-V258 HydrophobicContact CG2-CG1 4.22Å; V220-V258 HydrophobicContact CG2-CG2 3.77Å; V220-L261 HydrophobicContact CG1-CD1 4.42Å; V220-L261 HydrophobicContact CG1-CD2 4.32Å; V220-L261 HydrophobicContact CG2-CD2 4.05Å; V220-L270 HydrophobicContact CG1-CD2 3.85Å
221L95.8Very high94.6Very high0 Ų031.8 Ų31.80%015%0.147CC..EExtended strand (participates in β ladder)trans-121135.6-170.7-56.1-178.3000110.7H193 V212 T213 R219 W223 P231 S234 Y247H193-L221 WeakPolarHBondContact NE2-CD1 3.33Å; V212-L221 CarbonylContact C-O 3.59Å; V212-L221 VanDerWaalsContact CA-O 3.28Å; V212-L221 WeakPolarHBondContact CA-O 3.19Å; T213-L221 PolarHBondContact N-O 3.16Å; T213-L221 PolarHBondContact O-N 3.2Å; R219-L221 HydrophobicContact CB-CD2 4.36Å; R219-L221 HydrophobicContact CB-CG 4.4Å; L221-W223 HydrophobicContact CD1-CZ2 4.16Å; L221-P231 HydrophobicContact CB-CB 4.15Å; L221-P231 HydrophobicContact CB-CG 4.31Å; L221-P231 HydrophobicContact CD1-CG 3.84Å; L221-S234 VanDerWaalsContact CD2-CB 3.5Å; L221-Y247 HydrophobicContact CD1-CE2 4.36Å; L221-Y247 HydrophobicContact CD2-CD2 4.28Å; L221-Y247 HydrophobicContact CD2-CE2 4.06Å
222Y94.9Very high94.3Very high4 Ų434.5 Ų34.52%0.01616%0.161CC..EExtended strand (participates in β ladder)trans-95.2136171.7-75-112.7000109V210 V212 P231 I232 Y233 L235 F263 I301 L304V210-Y222 HydrophobicContact CG1-CD1 3.88Å; V212-Y222 HydrophobicContact CG1-CD2 4.37Å; V212-Y222 HydrophobicContact CG1-CE2 4.15Å; V212-Y222 HydrophobicContact CG2-CD1 3.52Å; V212-Y222 HydrophobicContact CG2-CD2 4.09Å; V212-Y222 HydrophobicContact CG2-CE1 3.4Å; V212-Y222 HydrophobicContact CG2-CE2 3.96Å; V212-Y222 HydrophobicContact CG2-CG 3.86Å; Y222-P231 WeakPolarHBondContact O-CA 3.38Å; Y222-P231 VanDerWaalsContact O-CB 3.26Å; Y222-P231 WeakPolarHBondContact O-CB 3.49Å; Y222-I232 WeakPolarHBondContact O-CG1 3.43Å; Y222-I232 PolarHBondContact O-N 3.4Å; Y222-Y233 AromaticContact CD2-CD1 3.78Å; Y222-Y233 HydrophobicContact CD2-CD1 3.78Å; Y222-Y233 HydrophobicContact CE2-CD1 4.19Å; Y222-Y233 HydrophobicContact CG-CD1 4.14Å; Y222-Y233 PolarHBondContact N-O 3.47Å; Y222-L235 HydrophobicContact CD2-CG 4.49Å; Y222-L235 HydrophobicContact CE2-CD1 4.06Å; Y222-L235 HydrophobicContact CE2-CD2 3.87Å; Y222-L235 HydrophobicContact CE2-CG 3.87Å; Y222-F263 HydrophobicContact CE1-CE1 4.38Å; Y222-F263 HydrophobicContact CE1-CZ 4.09Å; Y222-I301 HydrophobicContact CD1-CG2 3.95Å; Y222-I301 HydrophobicContact CE1-CG2 4.27Å; Y222-I301 HydrophobicContact CG-CG2 4.43Å; Y222-L304 VanDerWaalsContact OH-CD1 3.24Å; Y222-L304 WeakPolarHBondContact OH-CD1 3.23Å
223W95.5Very high94Very high4 Ų435.1 Ų35.12%0.01516%0.164CC..EExtended strand (participates in β ladder)trans-124.7137.6-179-5983.4000109.5L189 L190 V210 V211 T213 L221 P231L189-W223 HydrophobicContact CB-CD2 4.33Å; L189-W223 HydrophobicContact CB-CE3 4.08Å; L189-W223 HydrophobicContact CB-CZ3 4.18Å; L189-W223 HydrophobicContact CD1-CB 4.05Å; L189-W223 HydrophobicContact CD1-CD2 4.14Å; L189-W223 HydrophobicContact CD1-CG 3.94Å; L190-W223 WeakPolarHBondContact O-CH2 3.33Å; V210-W223 VanDerWaalsContact CA-O 3.27Å; V210-W223 WeakPolarHBondContact CA-O 3.47Å; V211-W223 PolarHBondContact N-O 2.94Å; V211-W223 PolarHBondContact O-N 3.49Å; T213-W223 PolarHBondContact OG1-NE1 2.76Å; L221-W223 HydrophobicContact CD1-CZ2 4.16Å; W223-P231 HydrophobicContact CD2-CB 4.1Å; W223-P231 HydrophobicContact CD2-CG 4.12Å; W223-P231 HydrophobicContact CE3-CB 4.22Å; W223-P231 HydrophobicContact CE3-CG 4.05Å; W223-P231 HydrophobicContact CH2-CB 4.47Å; W223-P231 HydrophobicContact CH2-CG 3.49Å; W223-P231 VanDerWaalsContact CH2-CG 3.49Å; W223-P231 HydrophobicContact CZ2-CB 4.37Å; W223-P231 HydrophobicContact CZ2-CG 3.58Å; W223-P231 HydrophobicContact CZ3-CB 4.4Å; W223-P231 HydrophobicContact CZ3-CG 3.74Å
224D94.2Very high93.7Very high15 Ų1535.3 Ų35.38%0.0817%0.165CC..EExtended strand (participates in β ladder)trans-96.7117.2159.9-174.9-32.9000106Y209 R226 F227 I232Y209-D224 WeakPolarHBondContact O-CA 3.45Å; D224-R226 PolarHBondContact O-N 3.16Å; D224-R226 WeakPolarHBondContact OD1-CB 3.2Å; D224-R226 VanDerWaalsContact OD1-CG 3.3Å; D224-R226 WeakPolarHBondContact OD1-CG 3.47Å; D224-R226 IonicContact OD1-CZ 3.84Å; D224-R226 PolarHBondContact OD1-N 2.78Å; D224-R226 IonicContact OD1-NE 2.93Å; D224-R226 PolarHBondContact OD1-NE 3.47Å; D224-R226 IonicContact OD1-NH2 3.89Å; D224-R226 IonicContact OD2-CZ 3.33Å; D224-R226 IonicContact OD2-NE 3.18Å; D224-R226 PolarHBondContact OD2-NE 2.92Å; D224-R226 IonicContact OD2-NH2 2.67Å; D224-R226 PolarHBondContact OD2-NH2 3.02Å; D224-F227 HydrophobicContact CB-CD2 4.14Å; D224-F227 CarbonylContact O-C 3.39Å; D224-F227 PolarHBondContact O-N 3.21Å; D224-I232 HydrophobicContact CB-CD1 3.78Å; D224-I232 HydrophobicContact CB-CG2 4.13Å
225I95.4Very high93.6Very high16 Ų1635.3 Ų35.38%0.08217%0.165CC..THydrogen-bonded Turntrans-62.7-18.7-174.367.9174.9000112.9H157 L159 L177 W203 Y209 V211 F227H157-I225 WeakPolarHBondContact NE2-CD1 3.36Å; L159-I225 HydrophobicContact CD1-CD1 3.97Å; L177-I225 HydrophobicContact CD1-CB 3.53Å; L177-I225 HydrophobicContact CD1-CD1 4.27Å; L177-I225 HydrophobicContact CD1-CG1 4.46Å; L177-I225 HydrophobicContact CD1-CG2 3.5Å; L177-I225 HydrophobicContact CD2-CG2 4.33Å; W203-I225 HydrophobicContact CH2-CD1 3.73Å; W203-I225 HydrophobicContact CH2-CG2 3.87Å; W203-I225 HydrophobicContact CZ3-CD1 4.01Å; W203-I225 HydrophobicContact CZ3-CG2 4.02Å; Y209-I225 HydrophobicContact CD1-CD1 4Å; Y209-I225 HydrophobicContact CD1-CG1 4.05Å; Y209-I225 PolarHBondContact O-N 2.93Å; V211-I225 HydrophobicContact CG2-CG2 3.78Å; I225-F227 PolarHBondContact O-N 3Å
226R93.9Very high93.4Very high145 Ų14537 Ų3755%0.54717%0.174SC..THydrogen-bonded Turntrans-73-19.7175.9-56.3173.2-65.8177.62.3111.9Y209 D224 P228Y209-R226 HydrophobicContact CD1-CG 4.04Å; Y209-R226 HydrophobicContact CG-CG 4.27Å; D224-R226 PolarHBondContact O-N 3.16Å; D224-R226 WeakPolarHBondContact OD1-CB 3.2Å; D224-R226 VanDerWaalsContact OD1-CG 3.3Å; D224-R226 WeakPolarHBondContact OD1-CG 3.47Å; D224-R226 IonicContact OD1-CZ 3.84Å; D224-R226 PolarHBondContact OD1-N 2.78Å; D224-R226 IonicContact OD1-NE 2.93Å; D224-R226 PolarHBondContact OD1-NE 3.47Å; D224-R226 IonicContact OD1-NH2 3.89Å; D224-R226 IonicContact OD2-CZ 3.33Å; D224-R226 IonicContact OD2-NE 3.18Å; D224-R226 PolarHBondContact OD2-NE 2.92Å; D224-R226 IonicContact OD2-NH2 2.67Å; D224-R226 PolarHBondContact OD2-NH2 3.02Å; R226-P228 VanDerWaalsContact C-CD 3.49Å; R226-P228 WeakPolarHBondContact O-CD 3.15Å
227F93.2Very high93.4Very high128 Ų12837.1 Ų37.156%0.56118%0.176SC*.SBendtrans-124.466.9178.4-54.9-71000110.6D224 I225 T229D224-F227 HydrophobicContact CB-CD2 4.14Å; D224-F227 CarbonylContact O-C 3.39Å; D224-F227 PolarHBondContact O-N 3.21Å; I225-F227 PolarHBondContact O-N 3Å; F227-T229 PolarHBondContact O-N 2.94Å
228P93Very high93Very high32 Ų3241.8 Ų41.821%0.20820%0.196CC..THydrogen-bonded Turntrans-73.1-3.8-165.431.9-39000114.7T187 L189 L190 R226T187-P228 HydrophobicContact CG2-CB 3.65Å; T187-P228 HydrophobicContact CG2-CG 3.87Å; L189-P228 WeakPolarHBondContact CA-O 3.36Å; L189-P228 HydrophobicContact CD2-CB 3.69Å; L190-P228 PolarHBondContact N-O 3.47Å; R226-P228 VanDerWaalsContact C-CD 3.49Å; R226-P228 WeakPolarHBondContact O-CD 3.15Å
229T91.1Very high92Very high98 Ų9844 Ų4460%0.60121%0.208SC*.THydrogen-bonded Turntrans-84.9-22.9-174.357.90000113.5L190 F227L190-T229 HydrophobicContact CD1-CG2 4.14Å; F227-T229 PolarHBondContact O-N 2.94Å
230K90.3Very high90.3Very high121 Ų12147.4 Ų47.453%0.52623%0.228SC..SBendtrans-148.6134.4-177.2-168.4-173.6173.4-177.50110.2Y247K230-Y247 HydrophobicContact CD-CD1 4.44Å; K230-Y247 HydrophobicContact CG-CD1 4.28Å
231P93.3Very high88.5Confident3 Ų352.5 Ų52.52%0.01926%0.261CS..  trans-62.2152.3169.3-10.320.9000110.7S192 L221 Y222 W223 Y247S192-P231 VanDerWaalsContact CB-CG 3.44Å; S192-P231 WeakPolarHBondContact OG-CD 3.3Å; S192-P231 WeakPolarHBondContact OG-CG 3.39Å; L221-P231 HydrophobicContact CB-CB 4.15Å; L221-P231 HydrophobicContact CB-CG 4.31Å; L221-P231 HydrophobicContact CD1-CG 3.84Å; Y222-P231 WeakPolarHBondContact O-CA 3.38Å; Y222-P231 VanDerWaalsContact O-CB 3.26Å; Y222-P231 WeakPolarHBondContact O-CB 3.49Å; W223-P231 HydrophobicContact CD2-CB 4.1Å; W223-P231 HydrophobicContact CD2-CG 4.12Å; W223-P231 HydrophobicContact CE3-CB 4.22Å; W223-P231 HydrophobicContact CE3-CG 4.05Å; W223-P231 HydrophobicContact CH2-CB 4.47Å; W223-P231 HydrophobicContact CH2-CG 3.49Å; W223-P231 VanDerWaalsContact CH2-CG 3.49Å; W223-P231 HydrophobicContact CZ2-CB 4.37Å; W223-P231 HydrophobicContact CZ2-CG 3.58Å; W223-P231 HydrophobicContact CZ3-CB 4.4Å; W223-P231 HydrophobicContact CZ3-CG 3.74Å; P231-Y247 HydrophobicContact CB-CD2 3.66Å; P231-Y247 HydrophobicContact CB-CE2 4.04Å; P231-Y247 HydrophobicContact CB-CG 4.38Å; P231-Y247 HydrophobicContact CG-CD2 3.65Å; P231-Y247 HydrophobicContact CG-CE2 3.5Å; P231-Y247 VanDerWaalsContact CG-CE2 3.5Å; P231-Y247 HydrophobicContact CG-CG 4.48Å; P231-Y247 VanDerWaalsContact O-CB 3.28Å; P231-Y247 WeakPolarHBondContact O-CB 3.43Å
232I91.3Very high86.6Confident57 Ų5760.8 Ų60.829%0.29230%0.3SS..SBendtrans-91.9-28.4-179.463.2-156.5000111.9Y222 D224 Y247 I301Y222-I232 WeakPolarHBondContact O-CG1 3.43Å; Y222-I232 PolarHBondContact O-N 3.4Å; D224-I232 HydrophobicContact CB-CD1 3.78Å; D224-I232 HydrophobicContact CB-CG2 4.13Å; I232-Y247 PolarHBondContact O-N 3.13Å; I232-I301 HydrophobicContact CD1-CD1 3.07Å; I232-I301 HydrophobicContact CG1-CD1 3.6Å
233Y90.8Very high85Confident14 Ų1463 Ų636%0.05532%0.316CS..EExtended strand (participates in β ladder)trans-150.8149.1-177.2178.4-128000111.2Y222 L235 L245 I301 L304Y222-Y233 AromaticContact CD2-CD1 3.78Å; Y222-Y233 HydrophobicContact CD2-CD1 3.78Å; Y222-Y233 HydrophobicContact CE2-CD1 4.19Å; Y222-Y233 HydrophobicContact CG-CD1 4.14Å; Y222-Y233 PolarHBondContact N-O 3.47Å; Y233-L235 HydrophobicContact CD1-CD2 4.22Å; Y233-L235 HydrophobicContact CE1-CD2 3.46Å; Y233-L235 VanDerWaalsContact CE1-CD2 3.46Å; Y233-L245 WeakPolarHBondContact CD2-O 3.4Å; Y233-I301 HydrophobicContact CD1-CG2 3.88Å; Y233-I301 HydrophobicContact CG-CG2 4.48Å; Y233-L304 PolarHBondContact OH-N 3.28Å; Y233-L304 PolarHBondContact OH-O 2.86Å
234S92.2Very high83.3Confident4 Ų470.3 Ų70.33%0.02836%0.355CS..EExtended strand (participates in β ladder)trans-132.2129.1179.152.70000109.7L221 S248 A251L221-S234 VanDerWaalsContact CD2-CB 3.5Å; S234-S248 PolarHBondContact OG-N 2.9Å; S234-S248 PolarHBondContact OG-O 3.27Å; S234-A251 VanDerWaalsContact OG-CB 3.22Å; S234-A251 WeakPolarHBondContact OG-CB 3.41Å
235L93.4Very high81.9Confident0 Ų073.6 Ų73.60%037%0.372CS..EExtended strand (participates in β ladder)trans-74.5132.7174.5-58.9-175.5000110.1V220 Y222 Y233 I252 A253 L270 W288 L304V220-L235 HydrophobicContact CB-CB 4.19Å; V220-L235 HydrophobicContact CB-CD1 3.97Å; V220-L235 HydrophobicContact CB-CG 4.22Å; V220-L235 HydrophobicContact CG1-CD1 3.62Å; V220-L235 HydrophobicContact CG1-CG 4.1Å; V220-L235 PolarHBondContact O-N 2.93Å; Y222-L235 HydrophobicContact CD2-CG 4.49Å; Y222-L235 HydrophobicContact CE2-CD1 4.06Å; Y222-L235 HydrophobicContact CE2-CD2 3.87Å; Y222-L235 HydrophobicContact CE2-CG 3.87Å; Y233-L235 HydrophobicContact CD1-CD2 4.22Å; Y233-L235 HydrophobicContact CE1-CD2 3.46Å; Y233-L235 VanDerWaalsContact CE1-CD2 3.46Å; L235-I252 CarbonylContact O-C 3.57Å; L235-A253 HydrophobicContact CB-CB 4.15Å; L235-A253 PolarHBondContact O-N 3.43Å; L235-L270 HydrophobicContact CD1-CD2 3.62Å; L235-W288 HydrophobicContact CB-CD2 4.41Å; L235-W288 HydrophobicContact CB-CE3 4.12Å; L235-W288 HydrophobicContact CB-CH2 3.98Å; L235-W288 HydrophobicContact CB-CZ2 4.28Å; L235-W288 HydrophobicContact CB-CZ3 3.88Å; L235-W288 HydrophobicContact CD1-CB 4.39Å; L235-W288 HydrophobicContact CD1-CD2 3.65Å; L235-W288 HydrophobicContact CD1-CE3 4.06Å; L235-W288 HydrophobicContact CD1-CG 3.78Å; L235-W288 HydrophobicContact CD1-CZ2 4.43Å; L235-W288 HydrophobicContact CD2-CE3 4.23Å; L235-W288 HydrophobicContact CG-CD2 4.44Å; L235-W288 HydrophobicContact CG-CE3 4.37Å; L235-L304 HydrophobicContact CD2-CB 3.98Å; L235-L304 HydrophobicContact CD2-CD1 4.41Å
236N92Very high81.1Confident36 Ų3674.6 Ų74.619%0.19339%0.386CS..  trans-126.7128.1177.2-174.30.7000110E238 N239 A251 I252N236-E238 VanDerWaalsContact C-N 3.33Å; N236-E238 PolarHBondContact OD1-N 3.35Å; N236-E238 VanDerWaalsContact OD1-N 3.15Å; N236-N239 WeakPolarHBondContact CB-OD1 3.48Å; N236-N239 WeakPolarHBondContact O-CB 3.34Å; N236-N239 VanDerWaalsContact O-CG 3.3Å; N236-N239 PolarHBondContact O-N 2.94Å; N236-N239 PolarHBondContact O-ND2 3.43Å; N236-A251 HydrophobicContact CB-CB 3.74Å; N236-I252 CarbonylContact C-O 3.47Å; N236-I252 WeakPolarHBondContact CA-O 3.43Å; N236-I252 PolarHBondContact OD1-O 2.72Å
237K90.9Very high80.8Confident47 Ų4769.2 Ų69.220%0.20437%0.366CS..THydrogen-bonded Turntrans-70-29.1-178.863171.3-178.3140.50114.3I252 T255 R286 W288K237-I252 VanDerWaalsContact CG-O 3.32Å; K237-I252 WeakPolarHBondContact CG-O 3.2Å; K237-I252 PolarHBondContact N-O 3.06Å; K237-T255 VanDerWaalsContact NZ-CG2 3.29Å; K237-R286 VanDerWaalsContact CB-CZ 3.41Å; K237-R286 VanDerWaalsContact CD-NH2 3.32Å; K237-W288 HydrophobicContact CB-CH2 4.4Å
238E85.5Confident80.6Confident133 Ų13365.3 Ų65.362%0.62136%0.355SS*.THydrogen-bonded Turntrans-90.68.2-177.8-53.3-54.515000111.3N236 D240N236-E238 VanDerWaalsContact C-N 3.33Å; N236-E238 PolarHBondContact OD1-N 3.35Å; N236-E238 VanDerWaalsContact OD1-N 3.15Å; E238-D240 PolarHBondContact O-N 3.02Å
239N72.1Confident80.3Confident46 Ų4669.3 Ų69.325%0.24638%0.375CS..  trans-41.8111-168.2-106.2-7.8000112.7N236N236-N239 WeakPolarHBondContact CB-OD1 3.48Å; N236-N239 WeakPolarHBondContact O-CB 3.34Å; N236-N239 VanDerWaalsContact O-CG 3.3Å; N236-N239 PolarHBondContact O-N 2.94Å; N236-N239 PolarHBondContact O-ND2 3.43Å
240D60.9Low80.2Confident92 Ų9272.7 Ų72.749%0.49238%0.384SS..  trans-73.6129.2166.1-171.2-34.2000107.6E238 Q242 S243E238-D240 PolarHBondContact O-N 3.02Å; D240-Q242 PolarHBondContact O-N 2.73Å; D240-Q242 PolarHBondContact OD1-N 3.39Å; D240-S243 PolarHBondContact O-N 3.36Å; D240-S243 PolarHBondContact O-OG 3.12Å
241P58Low80.3Confident107 Ų10767 Ų6770%0.69536%0.359SS*.THydrogen-bonded Turntrans-46.4-24.1172-27.632.6000115.2
242Q56.2Low80.3Confident175 Ų17569.9 Ų69.982%0.81837%0.374SS*.THydrogen-bonded Turntrans-90.8-10.3-179.2-63.8-172.4-11.400115.3D240D240-Q242 PolarHBondContact O-N 2.73Å; D240-Q242 PolarHBondContact OD1-N 3.39Å
243S61.3Low80.5Confident49 Ų4967.2 Ų67.234%0.34336%0.36SS..SBendtrans-71.9144.6-175.560.90000113.6D240 L245D240-S243 PolarHBondContact O-N 3.36Å; D240-S243 PolarHBondContact O-OG 3.12Å; S243-L245 PolarHBondContact O-N 2.94Å
244D60Low80.7Confident159 Ų15966.5 Ų66.585%0.8536%0.357SS*.  trans-57.5131.5177.8-86.2-28.6000111.9G246D244-G246 PolarHBondContact O-N 3.43Å
245L64.2Low80.8Confident84 Ų8469.5 Ų69.544%0.4438%0.375SS..SBendtrans-75.611-173.9-59.4165.8000114.4Y233 S243 R303Y233-L245 WeakPolarHBondContact CD2-O 3.4Å; S243-L245 PolarHBondContact O-N 2.94Å; L245-R303 VanDerWaalsContact CD1-CD 3.48Å; L245-R303 HydrophobicContact CD1-CG 4.1Å; L245-R303 HydrophobicContact CD2-CB 4.14Å; L245-R303 HydrophobicContact CD2-CG 3.86Å
246G79.4Confident80.8Confident36 Ų3670.1 Ų70.137%0.37138%0.382SS..SBendtrans-84.4-178.5-177.900000112.3D244 S248D244-G246 PolarHBondContact O-N 3.43Å; G246-S248 PolarHBondContact O-N 3.05Å
247Y87.4Confident80.9Confident33 Ų3370.1 Ų70.113%0.12938%0.383CS..  trans-60.7125.5159.4170-100.3000111.4S192 R219 L221 K230 P231 I232 N249S192-Y247 WeakPolarHBondContact CB-OH 3.06Å; S192-Y247 PolarHBondContact OG-OH 2.73Å; R219-Y247 PolarHBondContact NH2-OH 2.83Å; L221-Y247 HydrophobicContact CD1-CE2 4.36Å; L221-Y247 HydrophobicContact CD2-CD2 4.28Å; L221-Y247 HydrophobicContact CD2-CE2 4.06Å; K230-Y247 HydrophobicContact CD-CD1 4.44Å; K230-Y247 HydrophobicContact CG-CD1 4.28Å; P231-Y247 HydrophobicContact CB-CD2 3.66Å; P231-Y247 HydrophobicContact CB-CE2 4.04Å; P231-Y247 HydrophobicContact CB-CG 4.38Å; P231-Y247 HydrophobicContact CG-CD2 3.65Å; P231-Y247 HydrophobicContact CG-CE2 3.5Å; P231-Y247 VanDerWaalsContact CG-CE2 3.5Å; P231-Y247 HydrophobicContact CG-CG 4.48Å; P231-Y247 VanDerWaalsContact O-CB 3.28Å; P231-Y247 WeakPolarHBondContact O-CB 3.43Å; I232-Y247 PolarHBondContact O-N 3.13Å; Y247-N249 WeakPolarHBondContact CE1-OD1 3.42Å; Y247-N249 PolarHBondContact OH-OD1 2.85Å
248S89Confident81.1Confident46 Ų4667.9 Ų67.932%0.32237%0.374SS..  trans-118.3137.1168.3172.40000110.7R219 S234 G246 E250 A251R219-S248 PolarHBondContact NH2-O 3.37Å; S234-S248 PolarHBondContact OG-N 2.9Å; S234-S248 PolarHBondContact OG-O 3.27Å; G246-S248 PolarHBondContact O-N 3.05Å; S248-E250 PolarHBondContact O-N 2.99Å; S248-E250 PolarHBondContact OG-N 2.77Å; S248-A251 PolarHBondContact O-N 3.49Å
249N87.6Confident81.6Confident116 Ų11663.2 Ų63.262%0.6235%0.353SS*.SBendtrans-67.3-25.9174.3-76.6-56.1000112.8Y247Y247-N249 WeakPolarHBondContact CE1-OD1 3.42Å; Y247-N249 PolarHBondContact OH-OD1 2.85Å
250E88.6Confident82.8Confident169 Ų16961 Ų6179%0.7934%0.341SS*.SBendtrans-91.9-10.8-175.8-60.3178.1175.500112.4S248 I252S248-E250 PolarHBondContact O-N 2.99Å; S248-E250 PolarHBondContact OG-N 2.77Å; E250-I252 PolarHBondContact O-N 2.91Å
251A91.6Very high84.6Confident1 Ų157.3 Ų57.31%0.00832%0.321CS..  trans-66.4125.1179.200000111.7R219 S234 N236 S248R219-A251 WeakPolarHBondContact CG-O 3.34Å; R219-A251 PolarHBondContact NE-O 2.76Å; S234-A251 VanDerWaalsContact OG-CB 3.22Å; S234-A251 WeakPolarHBondContact OG-CB 3.41Å; N236-A251 HydrophobicContact CB-CB 3.74Å; S248-A251 PolarHBondContact O-N 3.49Å
252I93.8Very high86.5Confident64 Ų6455.3 Ų55.333%0.32830%0.302SS..  trans-126.6130.6177.7-65.8173.6000108.7L235 N236 K237 E250 H254L235-I252 CarbonylContact O-C 3.57Å; N236-I252 CarbonylContact C-O 3.47Å; N236-I252 WeakPolarHBondContact CA-O 3.43Å; N236-I252 PolarHBondContact OD1-O 2.72Å; K237-I252 VanDerWaalsContact CG-O 3.32Å; K237-I252 WeakPolarHBondContact CG-O 3.2Å; K237-I252 PolarHBondContact N-O 3.06Å; E250-I252 PolarHBondContact O-N 2.91Å; I252-H254 VanDerWaalsContact CG2-C 3.48Å; I252-H254 WeakPolarHBondContact CG2-O 3.35Å
253A95.2Very high88.3Confident0 Ų047.6 Ų47.60%027%0.265CS..SBendtrans-87.6-37.1176.800000111.6G218 V220 L235 R286 W288G218-A253 WeakPolarHBondContact O-CB 3.4Å; G218-A253 PolarHBondContact O-N 3.09Å; V220-A253 HydrophobicContact CB-CB 3.87Å; V220-A253 HydrophobicContact CG2-CB 3.6Å; L235-A253 HydrophobicContact CB-CB 4.15Å; L235-A253 PolarHBondContact O-N 3.43Å; A253-R286 VanDerWaalsContact O-CZ 3.24Å; A253-R286 PolarHBondContact O-NE 2.97Å; A253-R286 VanDerWaalsContact O-NE 3.15Å; A253-W288 HydrophobicContact CB-CH2 4.02Å; A253-W288 HydrophobicContact CB-CZ2 3.67Å
254H95.8Very high89.7Confident0 Ų045.3 Ų45.30%025%0.25CC..  trans-136.7144.5179.1-69-89.6000110.3G218 I252 G256 S272 G274 S284G218-H254 VanDerWaalsContact CA-O 3.26Å; G218-H254 WeakPolarHBondContact CA-O 3.38Å; G218-H254 PolarHBondContact O-N 3Å; I252-H254 VanDerWaalsContact CG2-C 3.48Å; I252-H254 WeakPolarHBondContact CG2-O 3.35Å; H254-G256 WeakPolarHBondContact CB-O 3.23Å; H254-G256 PolarHBondContact O-N 3.46Å; H254-S272 PolarHBondContact CE1-OG 3.25Å; H254-S272 VanDerWaalsContact NE2-CB 3.32Å; H254-S272 WeakPolarHBondContact NE2-CB 3.1Å; H254-S272 PolarHBondContact NE2-OG 3.33Å; H254-G274 PolarHBondContact CE1-N 3.5Å; H254-S284 PolarHBondContact CE1-O 3.05Å; H254-S284 PolarHBondContact ND1-OG 2.88Å; H254-S284 VanDerWaalsContact ND1-OG 3.09Å
255T94.6Very high91Very high67 Ų6740.4 Ų40.441%0.41123%0.228SC..SBendtrans-80.111.3178.318.90000113.8K237 G275 S276K237-T255 VanDerWaalsContact NZ-CG2 3.29Å; T255-G275 PolarHBondContact N-O 2.94Å; T255-S276 VanDerWaalsContact CB-O 3.29Å; T255-S276 WeakPolarHBondContact CB-O 3.04Å; T255-S276 PolarHBondContact OG1-O 3.22Å
256G92.6Very high92Very high13 Ų1338.7 Ų38.713%0.13422%0.219CC..SBendtrans-154.5-173.8170.600000109.8G218 H254 V258 G275G218-G256 WeakPolarHBondContact CA-O 3.2Å; H254-G256 WeakPolarHBondContact CB-O 3.23Å; H254-G256 PolarHBondContact O-N 3.46Å; G256-V258 PolarHBondContact O-N 3.1Å; G256-G275 PolarHBondContact N-O 2.93Å
257P93.4Very high92.4Very high35 Ų3537.2 Ų37.223%0.22720%0.203CC..  trans-55.5139.4-173.5-2734.6000113.6L259 G274 G275 V346P257-L259 HydrophobicContact CB-CD2 4.22Å; P257-L259 PolarHBondContact O-N 2.87Å; P257-G274 CarbonylContact O-C 3.55Å; P257-G274 WeakPolarHBondContact O-CA 3.4Å; P257-G275 PolarHBondContact O-N 2.96Å; P257-V346 HydrophobicContact CB-CG1 3.55Å; P257-V346 HydrophobicContact CG-CG1 3.9Å; P257-V346 HydrophobicContact CG-CG2 4.11Å
258V96.3Very high92.5Very high0 Ų037.2 Ų37.20%021%0.205CC..EExtended strand (participates in β ladder)trans-74.7115.8169-176.10000108.1T199 G215 V220 G256 L261T199-V258 WeakPolarHBondContact CB-O 3.16Å; T199-V258 PolarHBondContact OG1-O 2.79Å; G215-V258 PolarHBondContact O-N 2.91Å; V220-V258 HydrophobicContact CG2-CG1 4.22Å; V220-V258 HydrophobicContact CG2-CG2 3.77Å; G256-V258 PolarHBondContact O-N 3.1Å; V258-L261 HydrophobicContact CG1-CD1 4.25Å; V258-L261 HydrophobicContact CG1-CD2 3.74Å; V258-L261 HydrophobicContact CG1-CG 3.71Å
259L95.4Very high92.6Very high36 Ų3635.3 Ų35.319%0.18819%0.191CC..EExtended strand (participates in β ladder)trans-97.6-29.9-175-60.2178.4000112.7Q200 P257 W273 V346 P348 I349Q200-L259 PolarHBondContact NE2-O 2.77Å; P257-L259 HydrophobicContact CB-CD2 4.22Å; P257-L259 PolarHBondContact O-N 2.87Å; L259-W273 WeakPolarHBondContact CA-O 3.37Å; L259-W273 PolarHBondContact N-O 2.89Å; L259-V346 HydrophobicContact CD2-CG1 3.51Å; L259-P348 VanDerWaalsContact O-CA 3.28Å; L259-P348 WeakPolarHBondContact O-CA 3.36Å; L259-I349 HydrophobicContact CB-CG1 4.32Å; L259-I349 PolarHBondContact O-N 3.48Å
260G97.8Very high93Very high0 Ų029.8 Ų29.80%016%0.162CC..EExtended strand (participates in β ladder)trans-143.6141.7179.300000111.8S272 W273G260-S272 WeakPolarHBondContact O-CA 3.28Å; G260-W273 PolarHBondContact N-O 3.11Å; G260-W273 PolarHBondContact O-N 3.07Å
261L98.3Very high93.3Very high14 Ų1421.7 Ų21.77%0.07312%0.124CC..EExtended strand (participates in β ladder)trans-136.8133.3173.5-73-177.6000109.5Q200 T202 V212 V220 V258 L270 I271Q200-L261 HydrophobicContact CB-CB 4.22Å; Q200-L261 HydrophobicContact CB-CD1 3.77Å; Q200-L261 HydrophobicContact CB-CG 3.91Å; Q200-L261 HydrophobicContact CG-CB 4.47Å; Q200-L261 HydrophobicContact CG-CG 4.34Å; T202-L261 HydrophobicContact CG2-CB 4.17Å; V212-L261 HydrophobicContact CG1-CD1 4.21Å; V220-L261 HydrophobicContact CG1-CD1 4.42Å; V220-L261 HydrophobicContact CG1-CD2 4.32Å; V220-L261 HydrophobicContact CG2-CD2 4.05Å; V258-L261 HydrophobicContact CG1-CD1 4.25Å; V258-L261 HydrophobicContact CG1-CD2 3.74Å; V258-L261 HydrophobicContact CG1-CG 3.71Å; L261-L270 HydrophobicContact CD2-CD2 4.14Å; L261-I271 WeakPolarHBondContact CA-O 3.42Å
262K97Very high93.6Very high65 Ų6521.7 Ų21.728%0.28312%0.124SC..EExtended strand (participates in β ladder)trans-153.3130.1177.7-177.361.1160.4147.70109.4I271 L351 D352K262-I271 PolarHBondContact N-O 3.4Å; K262-I271 WeakPolarHBondContact O-CD1 3.44Å; K262-I271 PolarHBondContact O-N 2.72Å; K262-L351 HydrophobicContact CB-CD1 3.45Å; K262-L351 VanDerWaalsContact CB-CD1 3.45Å; K262-L351 HydrophobicContact CB-CG 4.29Å; K262-L351 HydrophobicContact CG-CD1 4.15Å; K262-D352 WeakPolarHBondContact CE-OD1 3.36Å; K262-D352 IonicContact NZ-OD1 3.83Å
263F94.8Very high93.8Very high13 Ų1318.9 Ų18.96%0.05711%0.109CC..EExtended strand (participates in β ladder)trans-74.1150168.8-79.9-83.9000110.8T202 W203 P205 V212 Y222 H269 L270T202-F263 HydrophobicContact CG2-CD2 3.97Å; T202-F263 HydrophobicContact CG2-CE2 3.85Å; W203-F263 WeakPolarHBondContact O-CD2 3.47Å; W203-F263 WeakPolarHBondContact O-CE2 3.08Å; P205-F263 VanDerWaalsContact CD-CG 3.44Å; P205-F263 HydrophobicContact CG-CB 3.76Å; P205-F263 HydrophobicContact CG-CG 4.07Å; V212-F263 HydrophobicContact CB-CE2 4.35Å; V212-F263 HydrophobicContact CB-CZ 4.44Å; V212-F263 HydrophobicContact CG2-CE2 3.8Å; V212-F263 HydrophobicContact CG2-CZ 3.48Å; V212-F263 VanDerWaalsContact CG2-CZ 3.48Å; Y222-F263 HydrophobicContact CE1-CE1 4.38Å; Y222-F263 HydrophobicContact CE1-CZ 4.09Å; F263-H269 WeakPolarHBondContact CA-O 3.31Å; F263-H269 WeakPolarHBondContact CD1-O 3.28Å; F263-L270 HydrophobicContact CD1-CD1 3.99Å; F263-L270 HydrophobicContact CD2-CD1 3.93Å; F263-L270 HydrophobicContact CE1-CD1 4.04Å; F263-L270 HydrophobicContact CE2-CD1 3.99Å; F263-L270 HydrophobicContact CG-CD1 3.94Å; F263-L270 HydrophobicContact CZ-CD1 4.06Å
264S91.2Very high93.8Very high1 Ų118.9 Ų18.91%0.00711%0.109CC..  trans-60159.2159.352.90000110.3D266 G267 H269S264-D266 WeakPolarHBondContact CB-OD1 3.46Å; S264-D266 PolarHBondContact O-N 3.46Å; S264-D266 PolarHBondContact OG-OD1 3.11Å; S264-G267 PolarHBondContact O-N 3.02Å; S264-H269 PolarHBondContact N-O 3.44Å; S264-H269 WeakPolarHBondContact OG-CA 3.4Å; S264-H269 VanDerWaalsContact OG-CB 3.29Å; S264-H269 WeakPolarHBondContact OG-CB 3.48Å; S264-H269 PolarHBondContact OG-N 2.76Å; S264-H269 PolarHBondContact OG-ND1 3.13Å; S264-H269 PolarHBondContact OG-O 2.88Å
265S86.4Confident93.7Very high56 Ų5619.4 Ų19.439%0.39211%0.114SC..THydrogen-bonded Turntrans-58.7-34.9-178.650.70000113G267 S365S265-G267 VanDerWaalsContact C-N 3.3Å; S265-G267 PolarHBondContact O-N 3.26Å; S265-S365 PolarHBondContact OG-O 2.93Å; S265-S365 PolarHBondContact OG-OG 3.09Å
266D85.3Confident93.4Very high48 Ų4816.5 Ų16.526%0.25710%0.097SC..THydrogen-bonded Turntrans-76.5-10.1174.864.28.4000114.8S264 L268 H269 S365S264-D266 WeakPolarHBondContact CB-OD1 3.46Å; S264-D266 PolarHBondContact O-N 3.46Å; S264-D266 PolarHBondContact OG-OD1 3.11Å; D266-L268 HydrophobicContact CB-CG 4.38Å; D266-L268 PolarHBondContact O-N 3.07Å; D266-L268 PolarHBondContact OD1-N 2.81Å; D266-H269 IonicContact OD1-ND1 3.33Å; D266-H269 PolarHBondContact OD1-ND1 2.81Å; D266-H269 IonicContact OD2-CE1 3.88Å; D266-H269 IonicContact OD2-ND1 2.68Å; D266-S365 WeakPolarHBondContact CB-OG 3.06Å; D266-S365 VanDerWaalsContact CG-OG 3.3Å; D266-S365 PolarHBondContact N-OG 2.55Å; D266-S365 PolarHBondContact OD2-OG 2.84Å
267G89.1Confident92.9Very high4 Ų418.4 Ų18.44%0.04112%0.116CC..SBendtrans69.15.7-175.700000116P205 S264 S265P205-G267 VanDerWaalsContact CG-CA 3.49Å; S264-G267 PolarHBondContact O-N 3.02Å; S265-G267 VanDerWaalsContact C-N 3.3Å; S265-G267 PolarHBondContact O-N 3.26Å
268L88.2Confident92.4Very high33 Ų3321.4 Ų21.417%0.17313%0.13CC..SBendtrans-84.7-17.4-179.3-65.6179.2000112.7D266 P290 L304D266-L268 HydrophobicContact CB-CG 4.38Å; D266-L268 PolarHBondContact O-N 3.07Å; D266-L268 PolarHBondContact OD1-N 2.81Å; L268-P290 WeakPolarHBondContact O-CD 3.36Å; L268-L304 WeakPolarHBondContact O-CD2 3.44Å
269H91.6Very high91.7Very high6 Ų624.9 Ų24.93%0.02815%0.151CC..  trans-126.9150.5-176.3-47.573.7000110.4F263 S264 D266 L287 W288 P290 G363 A364F263-H269 WeakPolarHBondContact CA-O 3.31Å; F263-H269 WeakPolarHBondContact CD1-O 3.28Å; S264-H269 PolarHBondContact N-O 3.44Å; S264-H269 WeakPolarHBondContact OG-CA 3.4Å; S264-H269 VanDerWaalsContact OG-CB 3.29Å; S264-H269 WeakPolarHBondContact OG-CB 3.48Å; S264-H269 PolarHBondContact OG-N 2.76Å; S264-H269 PolarHBondContact OG-ND1 3.13Å; S264-H269 PolarHBondContact OG-O 2.88Å; D266-H269 IonicContact OD1-ND1 3.33Å; D266-H269 PolarHBondContact OD1-ND1 2.81Å; D266-H269 IonicContact OD2-CE1 3.88Å; D266-H269 IonicContact OD2-ND1 2.68Å; H269-L287 HydrophobicContact CB-CD1 3.92Å; H269-W288 VanDerWaalsContact CA-O 3.28Å; H269-W288 WeakPolarHBondContact CA-O 3.2Å; H269-P290 WeakPolarHBondContact NE2-CD 3.42Å; H269-G363 VanDerWaalsContact CE1-C 3.42Å; H269-G363 PolarHBondContact CE1-O 2.8Å; H269-G363 VanDerWaalsContact CE1-O 3.25Å; H269-A364 HydrophobicContact CB-CB 4.05Å; H269-A364 WeakPolarHBondContact CE1-CA 3.19Å; H269-A364 PolarHBondContact CE1-N 3.41Å; H269-A364 WeakPolarHBondContact ND1-CA 3.49Å; H269-A364 PolarHBondContact NE2-N 2.8Å
270L94.9Very high90.9Very high0 Ų029.4 Ų29.40%018%0.18CC..EExtended strand (participates in β ladder)trans-118.8133.7171.8-173.875.1000109.2V212 V220 L235 L261 F263 L287 W288 L304V212-L270 HydrophobicContact CG1-CD2 4.12Å; V220-L270 HydrophobicContact CG1-CD2 3.85Å; L235-L270 HydrophobicContact CD1-CD2 3.62Å; L261-L270 HydrophobicContact CD2-CD2 4.14Å; F263-L270 HydrophobicContact CD1-CD1 3.99Å; F263-L270 HydrophobicContact CD2-CD1 3.93Å; F263-L270 HydrophobicContact CE1-CD1 4.04Å; F263-L270 HydrophobicContact CE2-CD1 3.99Å; F263-L270 HydrophobicContact CG-CD1 3.94Å; F263-L270 HydrophobicContact CZ-CD1 4.06Å; L270-L287 CarbonylContact O-C 3.59Å; L270-W288 HydrophobicContact CB-CB 4.11Å; L270-W288 PolarHBondContact N-O 2.82Å; L270-W288 VanDerWaalsContact N-O 3.11Å; L270-W288 WeakPolarHBondContact O-CB 3.47Å; L270-W288 VanDerWaalsContact O-CD1 3.22Å; L270-W288 PolarHBondContact O-N 2.94Å; L270-L304 HydrophobicContact CB-CD1 4.14Å
271I96.1Very high90.1Very high0 Ų032.9 Ų32.90%020%0.199CC..EExtended strand (participates in β ladder)trans-102.2131.6170.9-60.384.2000107.5L261 K262 L285 R286 L287 L351 I369L261-I271 WeakPolarHBondContact CA-O 3.42Å; K262-I271 PolarHBondContact N-O 3.4Å; K262-I271 WeakPolarHBondContact O-CD1 3.44Å; K262-I271 PolarHBondContact O-N 2.72Å; I271-L285 HydrophobicContact CG2-CD1 3.66Å; I271-R286 WeakPolarHBondContact CA-O 3.36Å; I271-L287 HydrophobicContact CD1-CD1 4.04Å; I271-L287 HydrophobicContact CG1-CD1 3.8Å; I271-L351 HydrophobicContact CB-CD1 4.22Å; I271-L351 HydrophobicContact CG2-CD1 3.79Å; I271-L351 HydrophobicContact CG2-CD2 4.37Å; I271-I369 HydrophobicContact CG1-CD1 4.1Å; I271-I369 HydrophobicContact CG1-CG1 4.42Å; I271-I369 HydrophobicContact CG2-CD1 4.06Å; I271-I369 HydrophobicContact CG2-CG2 3.83Å
272S97.9Very high89.7Confident0 Ų032.4 Ų32.40%020%0.197CC..EExtended strand (participates in β ladder)trans-132.1140.517470.30000112.5H254 G260 R286 W288H254-S272 PolarHBondContact CE1-OG 3.25Å; H254-S272 VanDerWaalsContact NE2-CB 3.32Å; H254-S272 WeakPolarHBondContact NE2-CB 3.1Å; H254-S272 PolarHBondContact NE2-OG 3.33Å; G260-S272 WeakPolarHBondContact O-CA 3.28Å; S272-R286 PolarHBondContact N-O 3.39Å; S272-R286 PolarHBondContact O-N 3.32Å; S272-W288 PolarHBondContact OG-NE1 2.81Å
273W97.3Very high89.4Confident5 Ų529.4 Ų29.42%0.01918%0.184CC..EExtended strand (participates in β ladder)trans-118.1127.7172.9175.7-120.1000108.4L259 G260 A283 S284 L285 I312 L351 V371 V373 L378L259-W273 WeakPolarHBondContact CA-O 3.37Å; L259-W273 PolarHBondContact N-O 2.89Å; G260-W273 PolarHBondContact N-O 3.11Å; G260-W273 PolarHBondContact O-N 3.07Å; W273-A283 HydrophobicContact CD2-CB 4.28Å; W273-A283 HydrophobicContact CE3-CB 4.4Å; W273-A283 HydrophobicContact CH2-CB 3.45Å; W273-A283 VanDerWaalsContact CH2-CB 3.45Å; W273-A283 HydrophobicContact CZ2-CB 3.27Å; W273-A283 HydrophobicContact CZ3-CB 4.02Å; W273-S284 VanDerWaalsContact CE3-O 3.26Å; W273-S284 VanDerWaalsContact CZ3-C 3.49Å; W273-L285 HydrophobicContact CE3-CB 3.82Å; W273-L285 HydrophobicContact CZ3-CB 3.96Å; W273-I312 HydrophobicContact CH2-CB 4.1Å; W273-I312 HydrophobicContact CH2-CD1 3.89Å; W273-I312 HydrophobicContact CH2-CG1 4.43Å; W273-I312 HydrophobicContact CZ3-CD1 3.91Å; W273-L351 HydrophobicContact CB-CD2 3.59Å; W273-V371 HydrophobicContact CB-CG1 4.06Å; W273-V371 HydrophobicContact CD2-CG1 3.6Å; W273-V371 HydrophobicContact CE3-CG1 4.04Å; W273-V371 HydrophobicContact CG-CG1 3.61Å; W273-V373 HydrophobicContact CH2-CG2 3.95Å; W273-V373 HydrophobicContact CZ2-CB 4.47Å; W273-V373 HydrophobicContact CZ2-CG1 4.17Å; W273-V373 HydrophobicContact CZ2-CG2 3.63Å; W273-L378 HydrophobicContact CZ3-CD2 4.38Å
274G95.8Very high89.4Confident0 Ų028.9 Ų28.90%018%0.182CC..EExtended strand (participates in β ladder)trans-166.3163.9-177.200000114.1H254 P257 A283 S284H254-G274 PolarHBondContact CE1-N 3.5Å; P257-G274 CarbonylContact O-C 3.55Å; P257-G274 WeakPolarHBondContact O-CA 3.4Å; G274-A283 CarbonylContact O-C 3.53Å; G274-A283 VanDerWaalsContact O-CA 3.23Å; G274-A283 WeakPolarHBondContact O-CA 3.24Å; G274-A283 WeakPolarHBondContact O-CB 3.47Å; G274-S284 PolarHBondContact N-O 2.64Å; G274-S284 VanDerWaalsContact N-O 3.14Å; G274-S284 PolarHBondContact O-N 2.88Å; G274-S284 PolarHBondContact O-OG 3.49Å
275G93.2Very high89.6Confident11 Ų1128.8 Ų28.811%0.11318%0.181CC..EExtended strand (participates in β ladder)trans-56139.9-17800000112.8T255 G256 P257T255-G275 PolarHBondContact N-O 2.94Å; G256-G275 PolarHBondContact N-O 2.93Å; P257-G275 PolarHBondContact O-N 2.96Å
276S88.4Confident90Very high7 Ų726.9 Ų26.95%0.04917%0.165CC..  trans-88.5-11.6176.970.90000112.6T255 L278 S282 N311T255-S276 VanDerWaalsContact CB-O 3.29Å; T255-S276 WeakPolarHBondContact CB-O 3.04Å; T255-S276 PolarHBondContact OG1-O 3.22Å; S276-L278 PolarHBondContact O-N 2.99Å; S276-L278 VanDerWaalsContact O-N 3.07Å; S276-L278 PolarHBondContact OG-N 2.79Å; S276-S282 PolarHBondContact N-O 2.88Å; S276-S282 WeakPolarHBondContact OG-CB 3.34Å; S276-S282 PolarHBondContact OG-O 3.05Å; S276-S282 PolarHBondContact OG-OG 3.08Å; S276-N311 WeakPolarHBondContact CB-OD1 3.28Å
277G83.3Confident90.3Very high52 Ų5224.6 Ų24.654%0.53615%0.153SC..SBendtrans70-6.7-175.800000114.7
278L82.6Confident90.5Very high98 Ų9824.4 Ų24.451%0.51315%0.151SC..SBendtrans-65.6-45.9177.1-66.7179000111.3S276 N311S276-L278 PolarHBondContact O-N 2.99Å; S276-L278 VanDerWaalsContact O-N 3.07Å; S276-L278 PolarHBondContact OG-N 2.79Å; L278-N311 HydrophobicContact CD1-CB 3.93Å; L278-N311 VanDerWaalsContact CD1-ND2 3.34Å; L278-N311 WeakPolarHBondContact CD1-ND2 3.49Å
279T81.7Confident90.5Very high73 Ų7323.7 Ų23.745%0.44815%0.149SC..  trans-144.2162.817170.60000108.6N281 S282T279-N281 PolarHBondContact O-N 3.04Å; T279-N281 VanDerWaalsContact O-N 3.09Å; T279-N281 VanDerWaalsContact OG1-C 3.23Å; T279-N281 PolarHBondContact OG1-N 3.04Å; T279-S282 PolarHBondContact O-N 3.09Å; T279-S282 WeakPolarHBondContact OG1-CB 3.37Å; T279-S282 PolarHBondContact OG1-N 2.88Å
280V78.1Confident90.2Very high131 Ų13124.5 Ų24.579%0.79415%0.154SC*.THydrogen-bonded Turntrans-58.3-22.7171.1-178.20000111.5
281N81.8Confident89.3Confident74 Ų7424.9 Ų24.940%0.39616%0.158SC..THydrogen-bonded Turntrans-103.531.8178.1-78.7-42.9000111.7T279 L314 K374T279-N281 PolarHBondContact O-N 3.04Å; T279-N281 VanDerWaalsContact O-N 3.09Å; T279-N281 VanDerWaalsContact OG1-C 3.23Å; T279-N281 PolarHBondContact OG1-N 3.04Å; N281-L314 HydrophobicContact CB-CB 4.05Å; N281-L314 WeakPolarHBondContact CB-O 3.21Å; N281-L314 WeakPolarHBondContact O-CA 3.48Å; N281-L314 WeakPolarHBondContact O-CB 3.32Å; N281-L314 WeakPolarHBondContact O-CG 3.41Å; N281-L314 PolarHBondContact O-N 3.07Å; N281-K374 PolarHBondContact OD1-NZ 3.06Å
282S88Confident87.9Confident4 Ų431 Ų313%0.02820%0.198CC..EExtended strand (participates in β ladder)trans-133.9135.8174.6-175.90000111.6S276 T279 I312S276-S282 PolarHBondContact N-O 2.88Å; S276-S282 WeakPolarHBondContact OG-CB 3.34Å; S276-S282 PolarHBondContact OG-O 3.05Å; S276-S282 PolarHBondContact OG-OG 3.08Å; T279-S282 PolarHBondContact O-N 3.09Å; T279-S282 WeakPolarHBondContact OG1-CB 3.37Å; T279-S282 PolarHBondContact OG1-N 2.88Å; S282-I312 WeakPolarHBondContact CA-O 3.3Å; S282-I312 PolarHBondContact OG-O 3.48Å
283A92.5Very high86.2Confident2 Ų233.3 Ų33.32%0.01722%0.221CC..EExtended strand (participates in β ladder)trans-138.4162-178.400000110.2W273 G274 I312W273-A283 HydrophobicContact CD2-CB 4.28Å; W273-A283 HydrophobicContact CE3-CB 4.4Å; W273-A283 HydrophobicContact CH2-CB 3.45Å; W273-A283 VanDerWaalsContact CH2-CB 3.45Å; W273-A283 HydrophobicContact CZ2-CB 3.27Å; W273-A283 HydrophobicContact CZ3-CB 4.02Å; G274-A283 CarbonylContact O-C 3.53Å; G274-A283 VanDerWaalsContact O-CA 3.23Å; G274-A283 WeakPolarHBondContact O-CA 3.24Å; G274-A283 WeakPolarHBondContact O-CB 3.47Å; A283-I312 PolarHBondContact N-O 2.86Å; A283-I312 VanDerWaalsContact N-O 3.13Å; A283-I312 PolarHBondContact O-N 2.86Å
284S94Very high84.6Confident1 Ų133.7 Ų33.71%0.00722%0.224CC..EExtended strand (participates in β ladder)trans-130.6135.9-175.552.60000109.4H254 W273 G274H254-S284 PolarHBondContact CE1-O 3.05Å; H254-S284 PolarHBondContact ND1-OG 2.88Å; H254-S284 VanDerWaalsContact ND1-OG 3.09Å; W273-S284 VanDerWaalsContact CE3-O 3.26Å; W273-S284 VanDerWaalsContact CZ3-C 3.49Å; G274-S284 PolarHBondContact N-O 2.64Å; G274-S284 VanDerWaalsContact N-O 3.14Å; G274-S284 PolarHBondContact O-N 2.88Å; G274-S284 PolarHBondContact O-OG 3.49Å
285L95.3Very high82.8Confident0 Ų036.4 Ų36.40%024%0.242CC..EExtended strand (participates in β ladder)trans-95.8131.4169.7174.661.2000108.5I271 W273 F309 I369 V371 L378 S380I271-L285 HydrophobicContact CG2-CD1 3.66Å; W273-L285 HydrophobicContact CE3-CB 3.82Å; W273-L285 HydrophobicContact CZ3-CB 3.96Å; L285-F309 HydrophobicContact CB-CB 4.1Å; L285-F309 HydrophobicContact CD2-CB 4.35Å; L285-F309 HydrophobicContact CD2-CD1 4.38Å; L285-F309 HydrophobicContact CD2-CD2 4.33Å; L285-F309 HydrophobicContact CD2-CG 4.11Å; L285-F309 HydrophobicContact CG-CB 4.31Å; L285-F309 HydrophobicContact CG-CD2 4.04Å; L285-F309 HydrophobicContact CG-CG 4.18Å; L285-F309 PolarHBondContact O-N 2.89Å; L285-F309 VanDerWaalsContact O-N 3.09Å; L285-I369 HydrophobicContact CD1-CD1 4.37Å; L285-I369 HydrophobicContact CD1-CG2 4.23Å; L285-I369 HydrophobicContact CD2-CB 4.39Å; L285-I369 HydrophobicContact CD2-CD1 4.04Å; L285-I369 HydrophobicContact CD2-CG2 4.28Å; L285-I369 HydrophobicContact CG-CD1 4.43Å; L285-V371 HydrophobicContact CD1-CG2 3.96Å; L285-V371 HydrophobicContact CD2-CG2 4.11Å; L285-L378 HydrophobicContact CD2-CD2 4.11Å; L285-S380 WeakPolarHBondContact CD2-OG 3.04Å
286R94.2Very high80.9Confident15 Ų1542.8 Ų42.86%0.05727%0.274CS..EExtended strand (participates in β ladder)trans-131.4134.5179.2-65.8170.6176.1-105.4-2110.1K237 A253 I271 S272 W288 V307K237-R286 VanDerWaalsContact CB-CZ 3.41Å; K237-R286 VanDerWaalsContact CD-NH2 3.32Å; A253-R286 VanDerWaalsContact O-CZ 3.24Å; A253-R286 PolarHBondContact O-NE 2.97Å; A253-R286 VanDerWaalsContact O-NE 3.15Å; I271-R286 WeakPolarHBondContact CA-O 3.36Å; S272-R286 PolarHBondContact N-O 3.39Å; S272-R286 PolarHBondContact O-N 3.32Å; R286-W288 HydrophobicContact CB-CZ2 4.36Å; R286-V307 WeakPolarHBondContact CA-O 3.35Å
287L93.1Very high79.1Confident0 Ų046.1 Ų46.10%029%0.288CS..EExtended strand (participates in β ladder)trans-102.8124.8163.4175.973.1000107.5H269 L270 I271 T289 P306 V307 F309 L361 W362 A364H269-L287 HydrophobicContact CB-CD1 3.92Å; L270-L287 CarbonylContact O-C 3.59Å; I271-L287 HydrophobicContact CD1-CD1 4.04Å; I271-L287 HydrophobicContact CG1-CD1 3.8Å; L287-T289 HydrophobicContact CD2-CG2 3.57Å; L287-T289 HydrophobicContact CG-CG2 3.6Å; L287-P306 CarbonylContact O-C 3.55Å; L287-V307 HydrophobicContact CB-CB 4.27Å; L287-V307 PolarHBondContact N-O 2.91Å; L287-V307 PolarHBondContact O-N 2.94Å; L287-F309 HydrophobicContact CB-CE2 3.71Å; L287-F309 HydrophobicContact CB-CZ 4.38Å; L287-L361 HydrophobicContact CD2-CG 4.19Å; L287-L361 WeakPolarHBondContact CD2-O 3Å; L287-W362 HydrophobicContact CD2-CB 3.85Å; L287-A364 HydrophobicContact CD1-CB 4.44Å
288W93.1Very high77.6Confident0 Ų049.4 Ų49.40%030%0.303CS..EExtended strand (participates in β ladder)trans-99.4113.2178.6-60.193.1000107.7L235 K237 A253 H269 L270 S272 R286 L304 R305 P306L235-W288 HydrophobicContact CB-CD2 4.41Å; L235-W288 HydrophobicContact CB-CE3 4.12Å; L235-W288 HydrophobicContact CB-CH2 3.98Å; L235-W288 HydrophobicContact CB-CZ2 4.28Å; L235-W288 HydrophobicContact CB-CZ3 3.88Å; L235-W288 HydrophobicContact CD1-CB 4.39Å; L235-W288 HydrophobicContact CD1-CD2 3.65Å; L235-W288 HydrophobicContact CD1-CE3 4.06Å; L235-W288 HydrophobicContact CD1-CG 3.78Å; L235-W288 HydrophobicContact CD1-CZ2 4.43Å; L235-W288 HydrophobicContact CD2-CE3 4.23Å; L235-W288 HydrophobicContact CG-CD2 4.44Å; L235-W288 HydrophobicContact CG-CE3 4.37Å; K237-W288 HydrophobicContact CB-CH2 4.4Å; A253-W288 HydrophobicContact CB-CH2 4.02Å; A253-W288 HydrophobicContact CB-CZ2 3.67Å; H269-W288 VanDerWaalsContact CA-O 3.28Å; H269-W288 WeakPolarHBondContact CA-O 3.2Å; L270-W288 HydrophobicContact CB-CB 4.11Å; L270-W288 PolarHBondContact N-O 2.82Å; L270-W288 VanDerWaalsContact N-O 3.11Å; L270-W288 WeakPolarHBondContact O-CB 3.47Å; L270-W288 VanDerWaalsContact O-CD1 3.22Å; L270-W288 PolarHBondContact O-N 2.94Å; S272-W288 PolarHBondContact OG-NE1 2.81Å; R286-W288 HydrophobicContact CB-CZ2 4.36Å; W288-L304 HydrophobicContact CB-CB 3.88Å; W288-L304 HydrophobicContact CB-CD1 3.86Å; W288-L304 HydrophobicContact CB-CG 4.42Å; W288-R305 CarbonylContact C-O 3.46Å; W288-R305 WeakPolarHBondContact CA-O 3.46Å; W288-P306 HydrophobicContact CD2-CB 4.36Å; W288-P306 HydrophobicContact CE3-CB 3.84Å; W288-P306 HydrophobicContact CE3-CG 4.37Å; W288-P306 HydrophobicContact CH2-CB 3.94Å; W288-P306 HydrophobicContact CH2-CG 4.36Å; W288-P306 HydrophobicContact CZ2-CB 4.43Å; W288-P306 HydrophobicContact CZ3-CB 3.62Å; W288-P306 HydrophobicContact CZ3-CG 3.86Å
289T88.5Confident76.5Confident19 Ų1947.6 Ų47.612%0.11730%0.298CS..EExtended strand (participates in β ladder)trans-116.4142.8-168.365.40000111.3L287 L304 R305 V307L287-T289 HydrophobicContact CD2-CG2 3.57Å; L287-T289 HydrophobicContact CG-CG2 3.6Å; T289-L304 CarbonylContact O-C 3.59Å; T289-L304 WeakPolarHBondContact O-CA 3.32Å; T289-R305 PolarHBondContact N-O 2.93Å; T289-R305 PolarHBondContact O-N 3.15Å; T289-R305 PolarHBondContact OG1-O 3.48Å; T289-V307 HydrophobicContact CG2-CB 4.44Å; T289-V307 HydrophobicContact CG2-CG2 3.62Å
290P84.5Confident75.5Confident23 Ų2350.2 Ų50.215%0.14931%0.305CS..EExtended strand (participates in β ladder)trans-68.5152.717227.4-30.1000111.3L268 H269 D294 P302 R303 L304L268-P290 WeakPolarHBondContact O-CD 3.36Å; H269-P290 WeakPolarHBondContact NE2-CD 3.42Å; P290-D294 HydrophobicContact CB-CB 4.21Å; P290-P302 HydrophobicContact CB-CB 3.97Å; P290-R303 WeakPolarHBondContact CA-O 3.39Å; P290-L304 HydrophobicContact CB-CD2 4.31Å
291G75.9Confident75.2Confident7 Ų745.3 Ų45.37%0.07228%0.275CS..  trans-68.8159.5167.100000112G293 D294G291-G293 PolarHBondContact O-N 3.39Å; G291-D294 PolarHBondContact N-OD2 2.8Å; G291-D294 PolarHBondContact O-N 2.94Å
292P66.8Low74.5Confident130 Ų13042.6 Ų42.684%0.84426%0.261SS*.THydrogen-bonded Turntrans-55.6-19.9179.2-25.533000115.6
293G62.5Low74.1Confident47 Ų4747.1 Ų47.149%0.48528%0.277SS..THydrogen-bonded Turntrans-107.34.9178.100000114.8G291 Q297G291-G293 PolarHBondContact O-N 3.39Å; G293-Q297 PolarHBondContact O-NE2 2.72Å; G293-Q297 VanDerWaalsContact O-NE2 3.08Å
294D62.3Low73.8Confident14 Ų1447 Ų478%0.07528%0.277CS..THydrogen-bonded Turntrans-99.5-16.4-177.2-65.7-45.6000112.9P290 G291 D296 Q297 R303P290-D294 HydrophobicContact CB-CB 4.21Å; G291-D294 PolarHBondContact N-OD2 2.8Å; G291-D294 PolarHBondContact O-N 2.94Å; D294-D296 VanDerWaalsContact C-N 3.25Å; D294-D296 PolarHBondContact O-N 2.81Å; D294-Q297 PolarHBondContact OD1-NE2 2.93Å; D294-R303 HydrophobicContact CB-CB 4.48Å; D294-R303 WeakPolarHBondContact OD1-CD 3.1Å; D294-R303 IonicContact OD1-CZ 2.79Å; D294-R303 IonicContact OD1-NE 3.17Å; D294-R303 PolarHBondContact OD1-NE 2.87Å; D294-R303 WeakPolarHBondContact OD2-CB 3.37Å
295C58.5Low73.5Confident57 Ų5752.4 Ų52.439%0.38530%0.297SS..SBendtrans-64.6-29.2175.454.70000113.2
296D53.3Low73.1Confident145 Ų14554.2 Ų54.278%0.77531%0.309SS*.SBendtrans-90.3-14.4-175.4-66.7-12.6000113.3D294 S298D294-D296 VanDerWaalsContact C-N 3.25Å; D294-D296 PolarHBondContact O-N 2.81Å; D296-S298 PolarHBondContact O-N 2.94Å
297Q51.2Low72.7Confident77 Ų7755 Ų5536%0.3632%0.315SS..SBendtrans-73.2131.8-178.9-77.1171.759.700109.6G293 D294 S299G293-Q297 PolarHBondContact O-NE2 2.72Å; G293-Q297 VanDerWaalsContact O-NE2 3.08Å; D294-Q297 PolarHBondContact OD1-NE2 2.93Å; Q297-S299 PolarHBondContact O-N 3.21Å
298S51.7Low72.3Confident121 Ų12158.7 Ų58.785%0.84634%0.335SS*.  trans-61.67.2171.8640000114.1D296 H300D296-S298 PolarHBondContact O-N 2.94Å; S298-H300 PolarHBondContact O-N 2.79Å
299S59.3Low71.9Confident59 Ų5960.4 Ų60.441%0.41334%0.342SS..  trans-66.3120.3168.7-177.20000107.9Q297 I301Q297-S299 PolarHBondContact O-N 3.21Å; S299-I301 WeakPolarHBondContact CB-O 3.27Å; S299-I301 PolarHBondContact O-N 3.43Å; S299-I301 PolarHBondContact OG-N 3.45Å; S299-I301 PolarHBondContact OG-O 3.36Å
300H62Low71.6Confident128 Ų12860.5 Ų60.559%0.59335%0.347SS*.SBendtrans-60.3-9.1169.9-72.5-75.6000112.9A207 S298A207-H300 HydrophobicContact CB-CB 3.93Å; S298-H300 PolarHBondContact O-N 2.79Å
301I69.9Low71.5Confident29 Ų2961.6 Ų61.615%0.14935%0.352CS..SBendtrans-124.8106.5-179-55.8171.9000108.4V210 Y222 I232 Y233 S299V210-I301 HydrophobicContact CG2-CD1 4.27Å; V210-I301 HydrophobicContact CG2-CG1 4.3Å; Y222-I301 HydrophobicContact CD1-CG2 3.95Å; Y222-I301 HydrophobicContact CE1-CG2 4.27Å; Y222-I301 HydrophobicContact CG-CG2 4.43Å; I232-I301 HydrophobicContact CD1-CD1 3.07Å; I232-I301 HydrophobicContact CG1-CD1 3.6Å; Y233-I301 HydrophobicContact CD1-CG2 3.88Å; Y233-I301 HydrophobicContact CG-CG2 4.48Å; S299-I301 WeakPolarHBondContact CB-O 3.27Å; S299-I301 PolarHBondContact O-N 3.43Å; S299-I301 PolarHBondContact OG-N 3.45Å; S299-I301 PolarHBondContact OG-O 3.36Å
302P68.6Low71.8Confident17 Ų1762.3 Ų62.311%0.1135%0.354CS..  trans-67.1150.517524.4-30.9000111.3P290 L304P290-P302 HydrophobicContact CB-CB 3.97Å; P302-L304 HydrophobicContact CB-CD2 3.89Å; P302-L304 HydrophobicContact CG-CD2 3.72Å; P302-L304 HydrophobicContact CG-CG 4.21Å; P302-L304 PolarHBondContact O-N 3.49Å
303R78.4Confident72.4Confident98 Ų9858.2 Ų58.237%0.3733%0.326SS..  trans-77.2104.2173.6-49.6177-171.5-172.9-6.3108.5L245 P290 D294L245-R303 VanDerWaalsContact CD1-CD 3.48Å; L245-R303 HydrophobicContact CD1-CG 4.1Å; L245-R303 HydrophobicContact CD2-CB 4.14Å; L245-R303 HydrophobicContact CD2-CG 3.86Å; P290-R303 WeakPolarHBondContact CA-O 3.39Å; D294-R303 HydrophobicContact CB-CB 4.48Å; D294-R303 WeakPolarHBondContact OD1-CD 3.1Å; D294-R303 IonicContact OD1-CZ 2.79Å; D294-R303 IonicContact OD1-NE 3.17Å; D294-R303 PolarHBondContact OD1-NE 2.87Å; D294-R303 WeakPolarHBondContact OD2-CB 3.37Å
304L87.5Confident72.8Confident1 Ų157 Ų571%0.00531%0.308CS..EExtended strand (participates in β ladder)trans-95.1139-172.2-58.5-176.8000112.9Y222 Y233 L235 L268 L270 W288 T289 P290 P302Y222-L304 VanDerWaalsContact OH-CD1 3.24Å; Y222-L304 WeakPolarHBondContact OH-CD1 3.23Å; Y233-L304 PolarHBondContact OH-N 3.28Å; Y233-L304 PolarHBondContact OH-O 2.86Å; L235-L304 HydrophobicContact CD2-CB 3.98Å; L235-L304 HydrophobicContact CD2-CD1 4.41Å; L268-L304 WeakPolarHBondContact O-CD2 3.44Å; L270-L304 HydrophobicContact CB-CD1 4.14Å; W288-L304 HydrophobicContact CB-CB 3.88Å; W288-L304 HydrophobicContact CB-CD1 3.86Å; W288-L304 HydrophobicContact CB-CG 4.42Å; T289-L304 CarbonylContact O-C 3.59Å; T289-L304 WeakPolarHBondContact O-CA 3.32Å; P290-L304 HydrophobicContact CB-CD2 4.31Å; P302-L304 HydrophobicContact CB-CD2 3.89Å; P302-L304 HydrophobicContact CG-CD2 3.72Å; P302-L304 HydrophobicContact CG-CG 4.21Å; P302-L304 PolarHBondContact O-N 3.49Å
305R86.1Confident72.8Confident114 Ų11459.1 Ų59.143%0.4332%0.319SS..EExtended strand (participates in β ladder)trans-122.9140.6177.6-60.8178.7-173.4169.31.3110.1W288 T289 V307W288-R305 CarbonylContact C-O 3.46Å; W288-R305 WeakPolarHBondContact CA-O 3.46Å; T289-R305 PolarHBondContact N-O 2.93Å; T289-R305 PolarHBondContact O-N 3.15Å; T289-R305 PolarHBondContact OG1-O 3.48Å; R305-V307 PolarHBondContact O-N 2.98Å
306P88.5Confident72.6Confident38 Ų3861 Ų6125%0.24733%0.334CS..EExtended strand (participates in β ladder)trans-74.5128-177.730.1-33.3000111.3L287 W288L287-P306 CarbonylContact O-C 3.55Å; W288-P306 HydrophobicContact CD2-CB 4.36Å; W288-P306 HydrophobicContact CE3-CB 3.84Å; W288-P306 HydrophobicContact CE3-CG 4.37Å; W288-P306 HydrophobicContact CH2-CB 3.94Å; W288-P306 HydrophobicContact CH2-CG 4.36Å; W288-P306 HydrophobicContact CZ2-CB 4.43Å; W288-P306 HydrophobicContact CZ3-CB 3.62Å; W288-P306 HydrophobicContact CZ3-CG 3.86Å
307V86.1Confident72.3Confident30 Ų3061.9 Ų61.918%0.18233%0.333CS..EExtended strand (participates in β ladder)trans-97.9112.4155.9178.80000106.3R286 L287 T289 R305 F309 W362R286-V307 WeakPolarHBondContact CA-O 3.35Å; L287-V307 HydrophobicContact CB-CB 4.27Å; L287-V307 PolarHBondContact N-O 2.91Å; L287-V307 PolarHBondContact O-N 2.94Å; T289-V307 HydrophobicContact CG2-CB 4.44Å; T289-V307 HydrophobicContact CG2-CG2 3.62Å; R305-V307 PolarHBondContact O-N 2.98Å; V307-F309 HydrophobicContact CG1-CE2 4.34Å; V307-W362 HydrophobicContact CG1-CD2 4.36Å; V307-W362 HydrophobicContact CG1-CG 4.41Å; V307-W362 HydrophobicContact CG2-CE3 4.41Å
308N84.4Confident71.7Confident79 Ų7960.8 Ų60.842%0.42233%0.334SS..EExtended strand (participates in β ladder)trans-95.2128.9-174.6-169.8-5.3000110.6G310N308-G310 VanDerWaalsContact C-N 3.27Å; N308-G310 PolarHBondContact OD1-N 3.35Å
309F84.5Confident70.9Confident35 Ų3560.7 Ų60.715%0.15432%0.324CS..EExtended strand (participates in β ladder)trans-908.4177.1-69.6-106000112.7L285 L287 V307 L361 I369 A382L285-F309 HydrophobicContact CB-CB 4.1Å; L285-F309 HydrophobicContact CD2-CB 4.35Å; L285-F309 HydrophobicContact CD2-CD1 4.38Å; L285-F309 HydrophobicContact CD2-CD2 4.33Å; L285-F309 HydrophobicContact CD2-CG 4.11Å; L285-F309 HydrophobicContact CG-CB 4.31Å; L285-F309 HydrophobicContact CG-CD2 4.04Å; L285-F309 HydrophobicContact CG-CG 4.18Å; L285-F309 PolarHBondContact O-N 2.89Å; L285-F309 VanDerWaalsContact O-N 3.09Å; L287-F309 HydrophobicContact CB-CE2 3.71Å; L287-F309 HydrophobicContact CB-CZ 4.38Å; V307-F309 HydrophobicContact CG1-CE2 4.34Å; F309-L361 HydrophobicContact CZ-CD1 4.33Å; F309-I369 HydrophobicContact CE2-CD1 4.3Å; F309-I369 HydrophobicContact CZ-CD1 4.05Å; F309-A382 HydrophobicContact CE1-CB 3.48Å; F309-A382 VanDerWaalsContact CE1-CB 3.48Å; F309-A382 HydrophobicContact CZ-CB 3.72Å
310G80.9Confident69.6Low21 Ų2164.2 Ų64.222%0.21633%0.333CS..EExtended strand (participates in β ladder)trans91.6174.2-178.300000113N308N308-G310 VanDerWaalsContact C-N 3.27Å; N308-G310 PolarHBondContact OD1-N 3.35Å
311N83.1Confident68.4Low47 Ų4763.8 Ų63.825%0.25134%0.335SS..EExtended strand (participates in β ladder)trans-92.9126.9175.5-64.9-48.6000109.3S276 L278S276-N311 WeakPolarHBondContact CB-OD1 3.28Å; L278-N311 HydrophobicContact CD1-CB 3.93Å; L278-N311 VanDerWaalsContact CD1-ND2 3.34Å; L278-N311 WeakPolarHBondContact CD1-ND2 3.49Å
312I82.2Confident66.7Low22 Ų2268.1 Ų68.111%0.11335%0.353CS..EExtended strand (participates in β ladder)trans-97.3117.1176.4-60.1175.8000107.1W273 S282 A283 L314 L378 I391W273-I312 HydrophobicContact CH2-CB 4.1Å; W273-I312 HydrophobicContact CH2-CD1 3.89Å; W273-I312 HydrophobicContact CH2-CG1 4.43Å; W273-I312 HydrophobicContact CZ3-CD1 3.91Å; S282-I312 WeakPolarHBondContact CA-O 3.3Å; S282-I312 PolarHBondContact OG-O 3.48Å; A283-I312 PolarHBondContact N-O 2.86Å; A283-I312 VanDerWaalsContact N-O 3.13Å; A283-I312 PolarHBondContact O-N 2.86Å; I312-L314 HydrophobicContact CG2-CD2 4.09Å; I312-L314 PolarHBondContact O-N 3.29Å; I312-L378 HydrophobicContact CD1-CD1 3.82Å; I312-L378 HydrophobicContact CD1-CD2 3.25Å; I312-L378 HydrophobicContact CD1-CG 4.12Å; I312-I391 HydrophobicContact CG2-CD1 4.19Å
313V79.5Confident65.1Low43 Ų4372.4 Ų72.426%0.26138%0.375SS..EExtended strand (participates in β ladder)trans-83.5115173.5-172.50000108.3N315V313-N315 WeakPolarHBondContact CG1-OD1 3.42Å; V313-N315 PolarHBondContact O-N 2.85Å
314L71.4Confident63.1Low23 Ų2369 Ų6912%0.1237%0.368CS..  trans-80.358.5176.5-42.5176.7000109.1N281 I312 V373 K374N281-L314 HydrophobicContact CB-CB 4.05Å; N281-L314 WeakPolarHBondContact CB-O 3.21Å; N281-L314 WeakPolarHBondContact O-CA 3.48Å; N281-L314 WeakPolarHBondContact O-CB 3.32Å; N281-L314 WeakPolarHBondContact O-CG 3.41Å; N281-L314 PolarHBondContact O-N 3.07Å; I312-L314 HydrophobicContact CG2-CD2 4.09Å; I312-L314 PolarHBondContact O-N 3.29Å; L314-V373 HydrophobicContact CD2-CG1 3.09Å; L314-K374 HydrophobicContact CB-CD 3.98Å; L314-K374 VanDerWaalsContact CB-CE 3.49Å; L314-K374 PolarHBondContact O-NZ 3.2Å
315N61.5Low60.8Low57 Ų5777.8 Ų77.831%0.30540%0.401SS..  trans-54.1151.6173.5-75.9-24.4000110.2V313 E317V313-N315 WeakPolarHBondContact CG1-OD1 3.42Å; V313-N315 PolarHBondContact O-N 2.85Å; N315-E317 PolarHBondContact O-N 2.79Å; N315-E317 VanDerWaalsContact O-N 3.09Å
316S54Low58.1Low98 Ų9879.8 Ų79.869%0.68542%0.42SS*.SBendtrans-58.6112.8173.649.50000109.2S318S316-S318 WeakPolarHBondContact O-CB 3.36Å; S316-S318 PolarHBondContact O-N 3.17Å; S316-S318 PolarHBondContact O-OG 3.41Å
317E47Very low55.2Low163 Ų16384 Ų8476%0.76244%0.436SS*.SBendtrans38.611.6166.8-62.1-173.9173.300119N315N315-E317 PolarHBondContact O-N 2.79Å; N315-E317 VanDerWaalsContact O-N 3.09Å
318S38.8Very low52.2Low53 Ų5389.3 Ų89.337%0.37147%0.469SS..  trans-104.9133.4-178.943.40000108.6S316 Q320 R376S316-S318 WeakPolarHBondContact O-CB 3.36Å; S316-S318 PolarHBondContact O-N 3.17Å; S316-S318 PolarHBondContact O-OG 3.41Å; S318-Q320 PolarHBondContact O-N 3.19Å; S318-Q320 VanDerWaalsContact O-N 3.16Å; S318-R376 PolarHBondContact O-NH1 2.72Å
319D35.2Very low49.6Very low119 Ų11993 Ų9364%0.63648%0.482SS*.  trans-82.421.3-170.5-75.7-27.6000114.3L321 R376D319-L321 PolarHBondContact O-N 2.84Å; D319-R376 IonicContact OD1-CZ 3.89Å; D319-R376 IonicContact OD1-NH1 2.94Å; D319-R376 PolarHBondContact OD1-NH1 2.94Å
320Q32.7Very low46.7Very low133 Ų13397.7 Ų97.762%0.62151%0.514SS*.  trans-85.5105179.8-64-167.523.600111.5S318 F322S318-Q320 PolarHBondContact O-N 3.19Å; S318-Q320 VanDerWaalsContact O-N 3.16Å; Q320-F322 HydrophobicContact CB-CE2 4.24Å
321L35.3Very low44.1Very low119 Ų119102 Ų10262%0.62354%0.54SS*.  trans-67.9123.2165.1-91.4150.7000109.7D319 I391D319-L321 PolarHBondContact O-N 2.84Å; L321-I391 HydrophobicContact CD2-CD1 4.33Å
322F35.2Very low41.3Very low121 Ų121104.7 Ų104.753%0.53156%0.563SS.*  trans-109.9119160.2-72.9-80.7000108.4Q320 A324Q320-F322 HydrophobicContact CB-CE2 4.24Å; F322-A324 PolarHBondContact O-N 3.33Å
323D34Very low38.5Very low106 Ų106111.4 Ų111.457%0.56760%0.599SS**  trans-7294.6169.1-167.6-10.3000108.1R325D323-R325 PolarHBondContact O-N 2.92Å; D323-R325 WeakPolarHBondContact OD1-CG 3.4Å; D323-R325 IonicContact OD1-CZ 2.88Å; D323-R325 IonicContact OD1-NE 3.9Å; D323-R325 PolarHBondContact OD1-NE 3.13Å; D323-R325 IonicContact OD1-NH2 3.89Å; D323-R325 IonicContact OD2-CZ 3.44Å; D323-R325 IonicContact OD2-NE 3.18Å; D323-R325 PolarHBondContact OD2-NE 3.06Å; D323-R325 VanDerWaalsContact OD2-NE 3.17Å; D323-R325 IonicContact OD2-NH2 3.6Å; D323-R325 PolarHBondContact OD2-NH2 2.71Å
324A37.7Very low35.9Very low27 Ų27114.4 Ų114.422%0.22362%0.622CS.*G310 helixtrans-75.114.3-17100000114.3F322 N326F322-A324 PolarHBondContact O-N 3.33Å; A324-N326 PolarHBondContact O-N 2.76Å
325R37.8Very low33.6Very low186 Ų186119.5 Ų119.570%0.70266%0.66SS**G310 helixtrans-59.4-15.6-179.4-76.9-175.1-77.1176.3-1.3114.3D323D323-R325 PolarHBondContact O-N 2.92Å; D323-R325 WeakPolarHBondContact OD1-CG 3.4Å; D323-R325 IonicContact OD1-CZ 2.88Å; D323-R325 IonicContact OD1-NE 3.9Å; D323-R325 PolarHBondContact OD1-NE 3.13Å; D323-R325 IonicContact OD1-NH2 3.89Å; D323-R325 IonicContact OD2-CZ 3.44Å; D323-R325 IonicContact OD2-NE 3.18Å; D323-R325 PolarHBondContact OD2-NE 3.06Å; D323-R325 VanDerWaalsContact OD2-NE 3.17Å; D323-R325 IonicContact OD2-NH2 3.6Å; D323-R325 PolarHBondContact OD2-NH2 2.71Å
326N29.3Very low31.9Very low155 Ų155119.9 Ų119.983%0.82968%0.676SS**G310 helixtrans-120.321.7-172.8-71.6-17.9000116.4A324A324-N326 PolarHBondContact O-N 2.76Å
327Q27.9Very low30.4Very low126 Ų126121.5 Ų121.559%0.58969%0.688SS**  trans-110.598.2176.8-67.6-171.26.700112.7F329Q327-F329 HydrophobicContact CB-CD2 4.09Å; Q327-F329 HydrophobicContact CB-CE2 3.83Å; Q327-F329 HydrophobicContact CG-CE2 4.47Å; Q327-F329 PolarHBondContact O-N 2.85Å
328T23Very low29.3Very low142 Ų142116.7 Ų116.787%0.87168%0.682SS**  trans-76.3101.9161.746.50000109
329F30.7Very low28.6Very low158 Ų158121.9 Ų121.969%0.69371%0.705SS**  trans-89.9122.7170.6-82.7-79.3000110.9Q327 S331Q327-F329 HydrophobicContact CB-CD2 4.09Å; Q327-F329 HydrophobicContact CB-CE2 3.83Å; Q327-F329 HydrophobicContact CG-CE2 4.47Å; Q327-F329 PolarHBondContact O-N 2.85Å; F329-S331 PolarHBondContact O-N 2.86Å
330T23.6Very low28.2Very low133 Ų133125 Ų12582%0.81672%0.716SS**  trans-66123.8166.849.60000109.7S332T330-S332 PolarHBondContact O-N 2.68Å; T330-S332 VanDerWaalsContact O-N 3.11Å
331S26Very low27.8Very low110 Ų110123 Ų12377%0.76972%0.717SS**  trans-65.2103.5177.154.20000111.3F329 N333F329-S331 PolarHBondContact O-N 2.86Å; S331-N333 PolarHBondContact O-N 2.89Å
332S25Very low27.4Very low105 Ų105123.1 Ų123.173%0.73473%0.725SS**  trans-84.8107.3163.6580000109.1T330 S334T330-S332 PolarHBondContact O-N 2.68Å; T330-S332 VanDerWaalsContact O-N 3.11Å; S332-S334 PolarHBondContact O-N 3.17Å
333N23.5Very low27.4Very low162 Ų162123.8 Ų123.887%0.86673%0.73SS**  trans-64.796.7169.6-80.1-22.5000109.7S331S331-N333 PolarHBondContact O-N 2.89Å
334S25.1Very low27.7Very low107 Ų107122.6 Ų122.675%0.74873%0.73SS**  trans-102.298.1164.953.60000109.5S332 G336S332-S334 PolarHBondContact O-N 3.17Å; S334-G336 PolarHBondContact O-N 2.93Å
335S23.3Very low28.8Very low130 Ų130125 Ų12591%0.90975%0.745SS**  trans-69.380163.752.60000109.1
336G24.3Very low30.4Very low64 Ų64117.5 Ų117.566%0.6672%0.72SS**  trans-107.2116173.600000110.3S334 G338S334-G336 PolarHBondContact O-N 2.93Å; G336-G338 PolarHBondContact O-N 2.82Å
337S23.3Very low33Very low133 Ų133113.9 Ų113.993%0.9370%0.7SS**  trans-6972166.766.40000109.5
338G24Very low36.2Very low61 Ų61108.1 Ų108.163%0.62967%0.673SS**  trans-86.2126.1175.400000109.5G336 Q340G336-G338 PolarHBondContact O-N 2.82Å; G338-Q340 PolarHBondContact O-N 3.03Å; G338-Q340 VanDerWaalsContact O-N 3.15Å
339N24.2Very low39.7Very low162 Ų162102.1 Ų102.187%0.86664%0.636SS**  trans-28.9118.9163.6-78.4-26000110.4S341N339-S341 PolarHBondContact O-N 3.05Å
340Q26.5Very low42.9Very low184 Ų18496.6 Ų96.686%0.8661%0.61SS**  trans-58.995.5169.9-68.2-177.43.800106.6G338G338-Q340 PolarHBondContact O-N 3.03Å; G338-Q340 VanDerWaalsContact O-N 3.15Å
341S23.9Very low46.5Very low93 Ų9390.4 Ų90.465%0.6557%0.573SS**  trans-51.5133.4162490000105.7N339 Q343N339-S341 PolarHBondContact O-N 3.05Å; S341-Q343 PolarHBondContact O-N 3.01Å
342P27.9Very low49.9Very low121 Ų12185.5 Ų85.579%0.78654%0.538SS*.  trans-53.8115.5-172.522-31.3000106.1S344P342-S344 PolarHBondContact O-N 3.28Å
343Q34.8Very low53.2Low135 Ų13580.5 Ų80.563%0.63150%0.503SS*.  trans-37111.3-172.7-75-177.7-11.100107.6S341 S345S341-Q343 PolarHBondContact O-N 3.01Å; Q343-S345 PolarHBondContact O-N 3.03Å
344S41Very low56.4Low81 Ų8172.9 Ų72.957%0.56646%0.462SS*.  trans-45.9120-179.563.60000106.2P342 V346P342-S344 PolarHBondContact O-N 3.28Å; S344-V346 WeakPolarHBondContact O-CG2 3.43Å; S344-V346 PolarHBondContact O-N 2.8Å
345S59.7Low59.2Low78 Ų7870.5 Ų70.555%0.54544%0.439SS..  trans-54.5103.9-168.347.30000108.7Q343 L347Q343-S345 PolarHBondContact O-N 3.03Å; S345-L347 VanDerWaalsContact C-N 3.34Å; S345-L347 PolarHBondContact O-N 2.82Å
346V71.5Confident61.3Low27 Ų2765.6 Ų65.616%0.16441%0.408CS..  trans-72.799.2178.9177.70000104.6T199 R216 P257 L259 S344T199-V346 HydrophobicContact CG2-CG1 4.19Å; R216-V346 PolarHBondContact NH2-O 3.46Å; P257-V346 HydrophobicContact CB-CG1 3.55Å; P257-V346 HydrophobicContact CG-CG1 3.9Å; P257-V346 HydrophobicContact CG-CG2 4.11Å; L259-V346 HydrophobicContact CD2-CG1 3.51Å; S344-V346 WeakPolarHBondContact O-CG2 3.43Å; S344-V346 PolarHBondContact O-N 2.8Å
347L84.9Confident62.9Low79 Ų7968.4 Ų68.441%0.41442%0.418SS..  trans-101.8125.7-179.8-64.4178.5000108.7S345S345-L347 VanDerWaalsContact C-N 3.34Å; S345-L347 PolarHBondContact O-N 2.82Å
348P93.2Very high64.7Low5 Ų566.2 Ų66.23%0.03240%0.395CS..  trans-64.2155170.727.8-32.2000110.6S146 W147 T199 Q200 L259 R400S146-P348 WeakPolarHBondContact O-CG 3.37Å; W147-P348 HydrophobicContact CE3-CB 3.74Å; W147-P348 HydrophobicContact CE3-CG 3.61Å; W147-P348 HydrophobicContact CZ3-CB 3.92Å; W147-P348 HydrophobicContact CZ3-CG 3.93Å; T199-P348 VanDerWaalsContact O-CB 3.25Å; T199-P348 WeakPolarHBondContact O-CB 3.46Å; T199-P348 WeakPolarHBondContact O-CG 3.36Å; Q200-P348 HydrophobicContact CG-CB 4.34Å; L259-P348 VanDerWaalsContact O-CA 3.28Å; L259-P348 WeakPolarHBondContact O-CA 3.36Å; P348-R400 PolarHBondContact O-NH2 2.79Å
349I96.7Very high66.5Low17 Ų1764 Ų649%0.08737%0.372CS..  trans-127.6150178.657112.6000109.1Q200 L259 L351 V371 P372 R400Q200-I349 PolarHBondContact NE2-O 3.05Å; Q200-I349 VanDerWaalsContact NE2-O 3.11Å; L259-I349 HydrophobicContact CB-CG1 4.32Å; L259-I349 PolarHBondContact O-N 3.48Å; I349-L351 HydrophobicContact CD1-CB 4.12Å; I349-V371 HydrophobicContact CD1-CG1 4.19Å; I349-P372 HydrophobicContact CB-CB 4.27Å; I349-P372 HydrophobicContact CD1-CB 3.94Å; I349-P372 HydrophobicContact CD1-CG 4.01Å; I349-P372 HydrophobicContact CG2-CB 4.44Å; I349-R400 WeakPolarHBondContact CA-O 3.27Å
350R98.4Very high68.8Low41 Ų4160.6 Ų60.616%0.15535%0.354CS..BIsolated β-bridgetrans-88.4116.8167.5-177.2179.2-57.7-97.1-1.8109.3D43 M44 V106 W147 P372 R400 A401 C402D43-R350 IonicContact OD1-CZ 3.46Å; D43-R350 IonicContact OD1-NE 3.26Å; D43-R350 PolarHBondContact OD1-NE 2.75Å; D43-R350 IonicContact OD1-NH2 3.53Å; D43-R350 PolarHBondContact OD1-NH2 3.38Å; D43-R350 IonicContact OD2-CZ 3.69Å; D43-R350 IonicContact OD2-NE 3.47Å; D43-R350 IonicContact OD2-NH2 3.79Å; D43-R350 PolarHBondContact OD2-NH2 3.49Å; M44-R350 WeakPolarHBondContact O-CD 3.45Å; M44-R350 PolarHBondContact O-NE 2.86Å; V106-R350 PolarHBondContact O-NH2 3Å; W147-R350 HydrophobicContact CH2-CB 3.98Å; W147-R350 HydrophobicContact CZ2-CB 4.1Å; R350-P372 WeakPolarHBondContact O-CD 3.48Å; R350-P372 VanDerWaalsContact O-CG 3.31Å; R350-P372 WeakPolarHBondContact O-CG 3.49Å; R350-R400 PolarHBondContact N-O 2.71Å; R350-R400 VanDerWaalsContact N-O 3.08Å; R350-A401 HydrophobicContact CB-CB 3.67Å; R350-A401 HydrophobicContact CG-CB 4.45Å; R350-A401 WeakPolarHBondContact O-CA 3.34Å; R350-C402 PolarHBondContact O-N 2.85Å
351L98.5Very high71.3Confident4 Ų451.9 Ų51.92%0.02131%0.313CS..  trans-100.3159165.969.985.2000108.8K262 I271 W273 I349 I369 F370 V371K262-L351 HydrophobicContact CB-CD1 3.45Å; K262-L351 VanDerWaalsContact CB-CD1 3.45Å; K262-L351 HydrophobicContact CB-CG 4.29Å; K262-L351 HydrophobicContact CG-CD1 4.15Å; I271-L351 HydrophobicContact CB-CD1 4.22Å; I271-L351 HydrophobicContact CG2-CD1 3.79Å; I271-L351 HydrophobicContact CG2-CD2 4.37Å; W273-L351 HydrophobicContact CB-CD2 3.59Å; I349-L351 HydrophobicContact CD1-CB 4.12Å; L351-I369 HydrophobicContact CD1-CG2 4.46Å; L351-F370 WeakPolarHBondContact CB-O 3.25Å; L351-V371 HydrophobicContact CB-CG1 4.48Å; L351-V371 HydrophobicContact CB-CG2 4.37Å
352D97.4Very high73.8Confident7 Ų752.8 Ų52.84%0.03730%0.302CS..EExtended strand (participates in β ladder)trans-142.4172177.9-1522.8000112.2K262 H355 F370 V403 W404K262-D352 WeakPolarHBondContact CE-OD1 3.36Å; K262-D352 IonicContact NZ-OD1 3.83Å; D352-H355 IonicContact OD1-CE1 3.68Å; D352-H355 PolarHBondContact OD1-CE1 2.91Å; D352-H355 IonicContact OD1-NE2 3.54Å; D352-F370 PolarHBondContact N-O 3.28Å; D352-F370 VanDerWaalsContact N-O 3.07Å; D352-F370 PolarHBondContact O-N 2.97Å; D352-V403 WeakPolarHBondContact OD2-CA 3.38Å; D352-W404 PolarHBondContact OD2-N 3.46Å
353T94.6Very high76.3Confident0 Ų049.3 Ų49.30%029%0.288CS..EExtended strand (participates in β ladder)trans-139.8154.4179.2-174.40000109.3H355 S366 C368T353-H355 PolarHBondContact O-CE1 2.96Å; T353-H355 PolarHBondContact O-ND1 3.05Å; T353-S366 WeakPolarHBondContact OG1-CB 3.1Å; T353-S366 PolarHBondContact OG1-OG 2.49Å; T353-S366 VanDerWaalsContact OG1-OG 3.08Å; T353-C368 VanDerWaalsContact CA-O 3.3Å; T353-C368 WeakPolarHBondContact CA-O 3.44Å; T353-C368 WeakPolarHBondContact CB-O 3.45Å; T353-C368 PolarHBondContact OG1-O 3.22Å
354T92Very high78.6Confident1 Ų142.9 Ų42.91%0.00626%0.258CS..  trans-61.6146.7173.767.40000110I22 S366 L367 C368 F370 W404I22-T354 HydrophobicContact CD1-CG2 3.82Å; T354-S366 WeakPolarHBondContact O-CB 3.44Å; T354-S366 PolarHBondContact O-OG 3.41Å; T354-L367 HydrophobicContact CG2-CB 4.38Å; T354-L367 WeakPolarHBondContact OG1-CB 3.27Å; T354-L367 PolarHBondContact OG1-N 3.38Å; T354-C368 HydrophobicContact CG2-CB 4.08Å; T354-C368 PolarHBondContact N-O 3.44Å; T354-C368 VanDerWaalsContact N-O 3.1Å; T354-C368 PolarHBondContact OG1-N 2.73Å; T354-F370 HydrophobicContact CG2-CE2 3.62Å; T354-F370 HydrophobicContact CG2-CZ 3.86Å; T354-W404 HydrophobicContact CG2-CD2 4.13Å; T354-W404 HydrophobicContact CG2-CG 4.45Å; T354-W404 HydrophobicContact CG2-CZ2 4.39Å
355H83.5Confident80.7Confident58 Ų5840.1 Ų40.127%0.26924%0.239SC..  trans-102.1172.8178.2-55.4-36.2000109.9D352 T353 D406D352-H355 IonicContact OD1-CE1 3.68Å; D352-H355 PolarHBondContact OD1-CE1 2.91Å; D352-H355 IonicContact OD1-NE2 3.54Å; T353-H355 PolarHBondContact O-CE1 2.96Å; T353-H355 PolarHBondContact O-ND1 3.05Å; H355-D406 HydrophobicContact CB-CB 4.21Å
356G66.5Low82Confident26 Ų2636.4 Ų36.427%0.26821%0.213SC..SBendtrans99155.7175.300000116.2I358 S365G356-I358 PolarHBondContact O-N 3.29Å; G356-I358 VanDerWaalsContact O-N 3.13Å; G356-S365 CarbonylContact O-C 3.6Å
357S58.8Low82.8Confident123 Ų12335.9 Ų35.986%0.8621%0.209SC*.THydrogen-bonded Turntrans-74.74-174.8-48.20000114.6
358I59.9Low83.2Confident87 Ų8732.1 Ų32.145%0.44619%0.189SC..THydrogen-bonded Turntrans-85.3-26-166.9-57.9172.9000111.1T15 L18 G356T15-I358 HydrophobicContact CG2-CG2 4.46Å; T15-I358 WeakPolarHBondContact CG2-O 3.22Å; T15-I358 WeakPolarHBondContact OG1-CG2 3.41Å; T15-I358 PolarHBondContact OG1-O 3.4Å; T15-I358 VanDerWaalsContact OG1-O 3.06Å; L18-I358 HydrophobicContact CD1-CG2 4.48Å; G356-I358 PolarHBondContact O-N 3.29Å; G356-I358 VanDerWaalsContact O-N 3.13Å
359G62.7Low83.2Confident14 Ų1431.9 Ų31.914%0.14419%0.188CC..  trans-98.8155.2-171.300000117.1S366G359-S366 CarbonylContact C-O 3.53Å; G359-S366 WeakPolarHBondContact CA-O 3.28Å
360D72.7Confident83.3Confident92 Ų9231 Ų3149%0.49218%0.184SC..  trans-125.385.8168.2-178.29.1000109.3W362 G363 S366D360-W362 PolarHBondContact O-N 2.79Å; D360-W362 PolarHBondContact OD1-N 2.79Å; D360-G363 WeakPolarHBondContact OD1-CA 3.4Å; D360-G363 PolarHBondContact OD1-N 3.39Å; D360-S366 PolarHBondContact N-O 3.26Å
361L78.8Confident83.2Confident0 Ų029.1 Ų29.10%018%0.176CC..BIsolated β-bridgetrans-89.875170.3177.269.5000108.6L287 F309 G363 A364 S366 I369 A382L287-L361 HydrophobicContact CD2-CG 4.19Å; L287-L361 WeakPolarHBondContact CD2-O 3Å; F309-L361 HydrophobicContact CZ-CD1 4.33Å; L361-G363 VanDerWaalsContact C-N 3.28Å; L361-G363 PolarHBondContact O-N 2.92Å; L361-A364 HydrophobicContact CB-CB 4.19Å; L361-A364 PolarHBondContact N-O 3.32Å; L361-A364 WeakPolarHBondContact O-CB 3.22Å; L361-A364 PolarHBondContact O-N 3.31Å; L361-A364 VanDerWaalsContact O-N 3.08Å; L361-S366 WeakPolarHBondContact CB-O 3.29Å; L361-S366 PolarHBondContact N-O 3.23Å; L361-I369 HydrophobicContact CD2-CD1 3.84Å; L361-I369 HydrophobicContact CD2-CG1 3.47Å; L361-I369 VanDerWaalsContact CD2-CG1 3.47Å; L361-A382 CarbonylContact C-O 3.32Å; L361-A382 WeakPolarHBondContact CA-O 3.44Å; L361-A382 HydrophobicContact CD1-CB 4.05Å; L361-A382 VanDerWaalsContact CD1-N 3.28Å
362W77.2Confident83.1Confident113 Ų11329 Ų2943%0.42818%0.176SC..THydrogen-bonded Turntrans5342.4-174.1-83.579.8000113.8L287 V307 D360 A382 S383L287-W362 HydrophobicContact CD2-CB 3.85Å; V307-W362 HydrophobicContact CG1-CD2 4.36Å; V307-W362 HydrophobicContact CG1-CG 4.41Å; V307-W362 HydrophobicContact CG2-CE3 4.41Å; D360-W362 PolarHBondContact O-N 2.79Å; D360-W362 PolarHBondContact OD1-N 2.79Å; W362-A382 VanDerWaalsContact CD1-C 3.41Å; W362-A382 PolarHBondContact N-O 2.86Å; W362-S383 PolarHBondContact NE1-O 3.04Å; W362-S383 VanDerWaalsContact NE1-O 3.13Å
363G80.2Confident82.9Confident47 Ų4728.9 Ų28.949%0.48518%0.175SC..THydrogen-bonded Turntrans95.7-17-178.200000113.9H269 D360 L361H269-G363 VanDerWaalsContact CE1-C 3.42Å; H269-G363 PolarHBondContact CE1-O 2.8Å; H269-G363 VanDerWaalsContact CE1-O 3.25Å; D360-G363 WeakPolarHBondContact OD1-CA 3.4Å; D360-G363 PolarHBondContact OD1-N 3.39Å; L361-G363 VanDerWaalsContact C-N 3.28Å; L361-G363 PolarHBondContact O-N 2.92Å
364A83.2Confident82.8Confident1 Ų132 Ų321%0.00819%0.189CC..BIsolated β-bridgetrans-75.4139.5175.700000111.2H269 L287 L361 S366H269-A364 HydrophobicContact CB-CB 4.05Å; H269-A364 WeakPolarHBondContact CE1-CA 3.19Å; H269-A364 PolarHBondContact CE1-N 3.41Å; H269-A364 WeakPolarHBondContact ND1-CA 3.49Å; H269-A364 PolarHBondContact NE2-N 2.8Å; L287-A364 HydrophobicContact CD1-CB 4.44Å; L361-A364 HydrophobicContact CB-CB 4.19Å; L361-A364 PolarHBondContact N-O 3.32Å; L361-A364 WeakPolarHBondContact O-CB 3.22Å; L361-A364 PolarHBondContact O-N 3.31Å; L361-A364 VanDerWaalsContact O-N 3.08Å; A364-S366 PolarHBondContact O-N 3.14Å
365S84.2Confident82.9Confident22 Ų2233.1 Ų33.115%0.15420%0.195CC..SBendtrans-7158.9174.756.40000112.8S265 D266 G356S265-S365 PolarHBondContact OG-O 2.93Å; S265-S365 PolarHBondContact OG-OG 3.09Å; D266-S365 WeakPolarHBondContact CB-OG 3.06Å; D266-S365 VanDerWaalsContact CG-OG 3.3Å; D266-S365 PolarHBondContact N-OG 2.55Å; D266-S365 PolarHBondContact OD2-OG 2.84Å; G356-S365 CarbonylContact O-C 3.6Å
366S88.1Confident83.4Confident1 Ų131.2 Ų31.21%0.00719%0.186CC..  trans-153.9158.9-176.9-68.40000109.2T353 T354 G359 D360 L361 A364T353-S366 WeakPolarHBondContact OG1-CB 3.1Å; T353-S366 PolarHBondContact OG1-OG 2.49Å; T353-S366 VanDerWaalsContact OG1-OG 3.08Å; T354-S366 WeakPolarHBondContact O-CB 3.44Å; T354-S366 PolarHBondContact O-OG 3.41Å; G359-S366 CarbonylContact C-O 3.53Å; G359-S366 WeakPolarHBondContact CA-O 3.28Å; D360-S366 PolarHBondContact N-O 3.26Å; L361-S366 WeakPolarHBondContact CB-O 3.29Å; L361-S366 PolarHBondContact N-O 3.23Å; A364-S366 PolarHBondContact O-N 3.14Å
367L88Confident84.9Confident15 Ų1530 Ų308%0.07917%0.173CC..SBendtrans-105.7-45.8177.9-66.8170000110.9T15 L18 R19 I22 T354 S381T15-L367 HydrophobicContact CG2-CD2 3.56Å; L18-L367 HydrophobicContact CB-CD1 4.2Å; R19-L367 HydrophobicContact CB-CD2 4.45Å; I22-L367 HydrophobicContact CD1-CD1 4.05Å; T354-L367 HydrophobicContact CG2-CB 4.38Å; T354-L367 WeakPolarHBondContact OG1-CB 3.27Å; T354-L367 PolarHBondContact OG1-N 3.38Å; L367-S381 WeakPolarHBondContact O-CB 3.23Å
368C91.9Very high86.6Confident0 Ų024.1 Ų24.10%013%0.132CC..  trans-137.4152-173.2-64.50000110.9I22 T353 T354 F370 I379 S380I22-C368 HydrophobicContact CG2-CB 3.83Å; I22-C368 VanDerWaalsContact CG2-SG 3.53Å; T353-C368 VanDerWaalsContact CA-O 3.3Å; T353-C368 WeakPolarHBondContact CA-O 3.44Å; T353-C368 WeakPolarHBondContact CB-O 3.45Å; T353-C368 PolarHBondContact OG1-O 3.22Å; T354-C368 HydrophobicContact CG2-CB 4.08Å; T354-C368 PolarHBondContact N-O 3.44Å; T354-C368 VanDerWaalsContact N-O 3.1Å; T354-C368 PolarHBondContact OG1-N 2.73Å; C368-F370 HydrophobicContact CB-CE1 4.41Å; C368-F370 HydrophobicContact CB-CZ 4.19Å; C368-I379 HydrophobicContact CB-CG2 4.28Å; C368-S380 CarbonylContact C-O 3.56Å; C368-S380 WeakPolarHBondContact CA-O 3.44Å
369I94.9Very high88.3Confident0 Ų020.1 Ų20.10%011%0.111CC..EExtended strand (participates in β ladder)trans-109.6131.4169.6-51.1171.1000107.5I271 L285 F309 L351 L361 V371 I379 S380I271-I369 HydrophobicContact CG1-CD1 4.1Å; I271-I369 HydrophobicContact CG1-CG1 4.42Å; I271-I369 HydrophobicContact CG2-CD1 4.06Å; I271-I369 HydrophobicContact CG2-CG2 3.83Å; L285-I369 HydrophobicContact CD1-CD1 4.37Å; L285-I369 HydrophobicContact CD1-CG2 4.23Å; L285-I369 HydrophobicContact CD2-CB 4.39Å; L285-I369 HydrophobicContact CD2-CD1 4.04Å; L285-I369 HydrophobicContact CD2-CG2 4.28Å; L285-I369 HydrophobicContact CG-CD1 4.43Å; F309-I369 HydrophobicContact CE2-CD1 4.3Å; F309-I369 HydrophobicContact CZ-CD1 4.05Å; L351-I369 HydrophobicContact CD1-CG2 4.46Å; L361-I369 HydrophobicContact CD2-CD1 3.84Å; L361-I369 HydrophobicContact CD2-CG1 3.47Å; L361-I369 VanDerWaalsContact CD2-CG1 3.47Å; I369-V371 HydrophobicContact CG2-CG2 3.68Å; I369-I379 WeakPolarHBondContact O-CA 3.37Å; I369-S380 PolarHBondContact N-O 2.83Å; I369-S380 PolarHBondContact O-N 3.09Å
370F97.4Very high89.7Confident0 Ų019.5 Ų19.50%011%0.105CC..EExtended strand (participates in β ladder)trans-108.5122.6175.3-53.7-72.8000109.2I22 I25 L351 D352 T354 C368 L377 L378 I379 C402 W404 L411I22-F370 HydrophobicContact CG2-CE1 3.73Å; I22-F370 HydrophobicContact CG2-CZ 3.55Å; I25-F370 HydrophobicContact CD1-CE1 3.9Å; L351-F370 WeakPolarHBondContact CB-O 3.25Å; D352-F370 PolarHBondContact N-O 3.28Å; D352-F370 VanDerWaalsContact N-O 3.07Å; D352-F370 PolarHBondContact O-N 2.97Å; T354-F370 HydrophobicContact CG2-CE2 3.62Å; T354-F370 HydrophobicContact CG2-CZ 3.86Å; C368-F370 HydrophobicContact CB-CE1 4.41Å; C368-F370 HydrophobicContact CB-CZ 4.19Å; F370-L377 HydrophobicContact CB-CD1 4.27Å; F370-L378 CarbonylContact C-O 3.59Å; F370-L378 WeakPolarHBondContact CA-O 3.44Å; F370-I379 HydrophobicContact CD1-CG1 4.07Å; F370-I379 HydrophobicContact CD1-CG2 4.11Å; F370-I379 HydrophobicContact CE1-CD1 4.43Å; F370-I379 HydrophobicContact CE1-CG1 4.4Å; F370-I379 HydrophobicContact CE1-CG2 3.95Å; F370-C402 PolarHBondContact O-SG 3.16Å; F370-W404 HydrophobicContact CD2-CB 4.45Å; F370-W404 HydrophobicContact CE2-CB 4.18Å; F370-W404 AromaticContact CE2-CD2 3.99Å; F370-W404 HydrophobicContact CE2-CD2 3.99Å; F370-W404 AromaticContact CE2-CE3 3.65Å; F370-W404 HydrophobicContact CE2-CE3 3.65Å; F370-W404 HydrophobicContact CE2-CG 4.23Å; F370-W404 HydrophobicContact CE2-CZ3 4.41Å; F370-W404 HydrophobicContact CZ-CD2 4.43Å; F370-W404 AromaticContact CZ-CE3 3.75Å; F370-W404 HydrophobicContact CZ-CE3 3.75Å; F370-W404 HydrophobicContact CZ-CZ3 4.07Å; F370-L411 HydrophobicContact CB-CD1 4.02Å; F370-L411 HydrophobicContact CB-CD2 4.31Å; F370-L411 HydrophobicContact CD1-CD1 4.14Å; F370-L411 HydrophobicContact CD1-CD2 3.73Å; F370-L411 HydrophobicContact CD2-CD1 3.6Å; F370-L411 HydrophobicContact CE1-CD2 4.16Å; F370-L411 HydrophobicContact CE2-CD1 4Å; F370-L411 HydrophobicContact CG-CD1 3.66Å; F370-L411 HydrophobicContact CG-CD2 4.01Å; F370-L411 HydrophobicContact CG-CG 4.49Å; F370-L411 HydrophobicContact CZ-CD1 4.43Å
371V97.8Very high90.4Very high0 Ų015.2 Ų15.20%08%0.082CC..EExtended strand (participates in β ladder)trans-130.1121.3-176-1720000110.3W273 L285 I349 L351 I369 V373 L378W273-V371 HydrophobicContact CB-CG1 4.06Å; W273-V371 HydrophobicContact CD2-CG1 3.6Å; W273-V371 HydrophobicContact CE3-CG1 4.04Å; W273-V371 HydrophobicContact CG-CG1 3.61Å; L285-V371 HydrophobicContact CD1-CG2 3.96Å; L285-V371 HydrophobicContact CD2-CG2 4.11Å; I349-V371 HydrophobicContact CD1-CG1 4.19Å; L351-V371 HydrophobicContact CB-CG1 4.48Å; L351-V371 HydrophobicContact CB-CG2 4.37Å; I369-V371 HydrophobicContact CG2-CG2 3.68Å; V371-V373 HydrophobicContact CB-CG2 4.38Å; V371-V373 HydrophobicContact CG1-CG2 4.07Å; V371-V373 PolarHBondContact O-N 3.08Å; V371-L378 HydrophobicContact CB-CB 4.17Å; V371-L378 HydrophobicContact CB-CD2 4.06Å; V371-L378 HydrophobicContact CG2-CD2 4.22Å; V371-L378 PolarHBondContact N-O 2.9Å; V371-L378 PolarHBondContact O-N 2.99Å
372P96.5Very high90.6Very high3 Ų315.3 Ų15.32%0.0198%0.082CC..EExtended strand (participates in β ladder)trans-61.7122.4165.6-29.137.6000112.3I349 R350 I399 C402I349-P372 HydrophobicContact CB-CB 4.27Å; I349-P372 HydrophobicContact CD1-CB 3.94Å; I349-P372 HydrophobicContact CD1-CG 4.01Å; I349-P372 HydrophobicContact CG2-CB 4.44Å; R350-P372 WeakPolarHBondContact O-CD 3.48Å; R350-P372 VanDerWaalsContact O-CG 3.31Å; R350-P372 WeakPolarHBondContact O-CG 3.49Å; P372-I399 HydrophobicContact CB-CB 3.81Å; P372-I399 HydrophobicContact CB-CG2 3.69Å; P372-I399 HydrophobicContact CG-CB 4.45Å; P372-I399 HydrophobicContact CG-CG2 3.77Å; P372-C402 HydrophobicContact CG-CB 4.3Å
373V93.2Very high90.6Very high3 Ų311 Ų112%0.0187%0.069CC..EExtended strand (participates in β ladder)trans-133.392.6-177.2-177.50000109.7W273 L314 V371 N375 R376 L378W273-V373 HydrophobicContact CH2-CG2 3.95Å; W273-V373 HydrophobicContact CZ2-CB 4.47Å; W273-V373 HydrophobicContact CZ2-CG1 4.17Å; W273-V373 HydrophobicContact CZ2-CG2 3.63Å; L314-V373 HydrophobicContact CD2-CG1 3.09Å; V371-V373 HydrophobicContact CB-CG2 4.38Å; V371-V373 HydrophobicContact CG1-CG2 4.07Å; V371-V373 PolarHBondContact O-N 3.08Å; V373-N375 PolarHBondContact O-N 3.04Å; V373-R376 CarbonylContact C-O 3.52Å; V373-R376 WeakPolarHBondContact CA-O 3.45Å; V373-R376 PolarHBondContact N-O 3.39Å; V373-R376 WeakPolarHBondContact O-CA 3.37Å; V373-R376 WeakPolarHBondContact O-CB 3.42Å; V373-R376 PolarHBondContact O-N 3.46Å; V373-L378 HydrophobicContact CG2-CB 3.69Å; V373-L378 HydrophobicContact CG2-CD2 4.34Å
374K91.5Very high90.2Very high66 Ų6615.7 Ų15.729%0.2878%0.077SC..THydrogen-bonded Turntrans53.4-126.3-167.2-62.9-177.8167.41780109N281 L314 R376 K398 I399N281-K374 PolarHBondContact OD1-NZ 3.06Å; L314-K374 HydrophobicContact CB-CD 3.98Å; L314-K374 VanDerWaalsContact CB-CE 3.49Å; L314-K374 PolarHBondContact O-NZ 3.2Å; K374-R376 VanDerWaalsContact C-N 3.27Å; K374-K398 CarbonylContact O-C 3.56Å; K374-K398 VanDerWaalsContact O-CA 3.26Å; K374-K398 WeakPolarHBondContact O-CA 3.33Å; K374-I399 PolarHBondContact O-N 3.38Å
375N93.9Very high89.7Confident24 Ų2425.2 Ų25.213%0.12811%0.114CC..THydrogen-bonded Turntrans-87.89176.867.2-31.6000113.8V373 H395 S397V373-N375 PolarHBondContact O-N 3.04Å; N375-H395 WeakPolarHBondContact CB-O 3.2Å; N375-H395 PolarHBondContact ND2-O 3.15Å; N375-S397 WeakPolarHBondContact CA-O 3.38Å; N375-S397 WeakPolarHBondContact CB-O 3.31Å
376R94.9Very high89.4Confident19 Ų1927.8 Ų27.87%0.07213%0.126CC..EExtended strand (participates in β ladder)trans-113.9150.2-176.8-48.7-156.8-71.4-1400.2111.1S318 D319 V373 K374 I391 I392 T393S318-R376 PolarHBondContact O-NH1 2.72Å; D319-R376 IonicContact OD1-CZ 3.89Å; D319-R376 IonicContact OD1-NH1 2.94Å; D319-R376 PolarHBondContact OD1-NH1 2.94Å; V373-R376 CarbonylContact C-O 3.52Å; V373-R376 WeakPolarHBondContact CA-O 3.45Å; V373-R376 PolarHBondContact N-O 3.39Å; V373-R376 WeakPolarHBondContact O-CA 3.37Å; V373-R376 WeakPolarHBondContact O-CB 3.42Å; V373-R376 PolarHBondContact O-N 3.46Å; K374-R376 VanDerWaalsContact C-N 3.27Å; R376-I391 HydrophobicContact CB-CG2 3.58Å; R376-I391 HydrophobicContact CG-CG2 4.2Å; R376-I391 VanDerWaalsContact NE-CG2 3.32Å; R376-I392 CarbonylContact C-O 3.36Å; R376-I392 VanDerWaalsContact CA-O 3.25Å; R376-I392 WeakPolarHBondContact CA-O 3.42Å; R376-I392 WeakPolarHBondContact CB-O 3.25Å; R376-T393 WeakPolarHBondContact CD-OG1 3.45Å; R376-T393 HydrophobicContact CG-CG2 4.12Å; R376-T393 WeakPolarHBondContact CG-OG1 3.4Å
377L96.4Very high89.1Confident0 Ų032 Ų320%015%0.151CC..EExtended strand (participates in β ladder)trans-98.6120.7171-179.768.1000108.7F370 I379 I391 I392 I399 C402 L411 T413 W423F370-L377 HydrophobicContact CB-CD1 4.27Å; L377-I379 HydrophobicContact CD2-CD1 4.19Å; L377-I379 HydrophobicContact CD2-CG1 4.11Å; L377-I379 HydrophobicContact CG-CG1 4.13Å; L377-I391 CarbonylContact O-C 3.5Å; L377-I391 WeakPolarHBondContact O-CA 3.47Å; L377-I392 PolarHBondContact N-O 3.12Å; L377-I392 PolarHBondContact O-N 2.84Å; L377-I399 HydrophobicContact CB-CD1 4.16Å; L377-C402 HydrophobicContact CD1-CB 4.36Å; L377-L411 HydrophobicContact CD1-CD2 4.17Å; L377-L411 HydrophobicContact CD2-CD2 3.39Å; L377-L411 HydrophobicContact CG-CD2 4.4Å; L377-T413 HydrophobicContact CD1-CG2 4.27Å; L377-T413 HydrophobicContact CD2-CG2 4.41Å; L377-W423 HydrophobicContact CD2-CD2 4.31Å; L377-W423 HydrophobicContact CD2-CE3 4.39Å; L377-W423 HydrophobicContact CD2-CH2 4.39Å; L377-W423 HydrophobicContact CD2-CZ2 4.32Å; L377-W423 HydrophobicContact CD2-CZ3 4.45Å
378L95.9Very high89Confident0 Ų032.5 Ų32.50%016%0.157CC..EExtended strand (participates in β ladder)trans-89.5126.7167.6169.274.1000109W273 L285 I312 F370 V371 V373 S380 K390 I391W273-L378 HydrophobicContact CZ3-CD2 4.38Å; L285-L378 HydrophobicContact CD2-CD2 4.11Å; I312-L378 HydrophobicContact CD1-CD1 3.82Å; I312-L378 HydrophobicContact CD1-CD2 3.25Å; I312-L378 HydrophobicContact CD1-CG 4.12Å; F370-L378 CarbonylContact C-O 3.59Å; F370-L378 WeakPolarHBondContact CA-O 3.44Å; V371-L378 HydrophobicContact CB-CB 4.17Å; V371-L378 HydrophobicContact CB-CD2 4.06Å; V371-L378 HydrophobicContact CG2-CD2 4.22Å; V371-L378 PolarHBondContact N-O 2.9Å; V371-L378 PolarHBondContact O-N 2.99Å; V373-L378 HydrophobicContact CG2-CB 3.69Å; V373-L378 HydrophobicContact CG2-CD2 4.34Å; L378-S380 WeakPolarHBondContact CG-OG 3.48Å; L378-K390 CarbonylContact C-O 3.48Å; L378-K390 WeakPolarHBondContact CA-O 2.98Å; L378-I391 HydrophobicContact CB-CG1 4.4Å; L378-I391 HydrophobicContact CD1-CD1 4.21Å; L378-I391 HydrophobicContact CD1-CG1 3.66Å
379I94.9Very high88.8Confident3 Ų335.8 Ų35.82%0.01518%0.177CC..EExtended strand (participates in β ladder)trans-113115.8172.2-49.3-178.5000106.8I25 C368 I369 F370 L377 T389 K390 I392I25-I379 HydrophobicContact CD1-CD1 3.73Å; I25-I379 HydrophobicContact CG1-CD1 3.66Å; C368-I379 HydrophobicContact CB-CG2 4.28Å; I369-I379 WeakPolarHBondContact O-CA 3.37Å; F370-I379 HydrophobicContact CD1-CG1 4.07Å; F370-I379 HydrophobicContact CD1-CG2 4.11Å; F370-I379 HydrophobicContact CE1-CD1 4.43Å; F370-I379 HydrophobicContact CE1-CG1 4.4Å; F370-I379 HydrophobicContact CE1-CG2 3.95Å; L377-I379 HydrophobicContact CD2-CD1 4.19Å; L377-I379 HydrophobicContact CD2-CG1 4.11Å; L377-I379 HydrophobicContact CG-CG1 4.13Å; I379-T389 CarbonylContact O-C 3.58Å; I379-T389 WeakPolarHBondContact O-CA 3.29Å; I379-K390 PolarHBondContact N-O 2.99Å; I379-K390 PolarHBondContact O-N 2.76Å; I379-I392 HydrophobicContact CD1-CD1 3.92Å
380S92.1Very high88.5Confident1 Ų139.3 Ų39.31%0.00719%0.192CC..EExtended strand (participates in β ladder)trans-119.8136.6-180-59.50000110L285 C368 I369 L378 S388L285-S380 WeakPolarHBondContact CD2-OG 3.04Å; C368-S380 CarbonylContact C-O 3.56Å; C368-S380 WeakPolarHBondContact CA-O 3.44Å; I369-S380 PolarHBondContact N-O 2.83Å; I369-S380 PolarHBondContact O-N 3.09Å; L378-S380 WeakPolarHBondContact CG-OG 3.48Å; S380-S388 CarbonylContact C-O 3.53Å; S380-S388 WeakPolarHBondContact CA-O 3.49Å
381S88.4Confident88.3Confident1 Ų141.1 Ų41.11%0.00720%0.201CC..EExtended strand (participates in β ladder)trans-138.5148.2170.871.20000109.1R19 Q23 L367 T387 S388R19-S381 VanDerWaalsContact CZ-OG 3.29Å; R19-S381 PolarHBondContact NE-OG 2.69Å; R19-S381 PolarHBondContact NH2-OG 2.88Å; Q23-S381 PolarHBondContact NE2-OG 2.74Å; L367-S381 WeakPolarHBondContact O-CB 3.23Å; S381-T387 WeakPolarHBondContact O-CA 3.29Å; S381-S388 PolarHBondContact N-O 2.78Å; S381-S388 PolarHBondContact O-N 3Å; S381-S388 VanDerWaalsContact O-O 3.07Å; S381-S388 PolarHBondContact OG-OG 2.87Å
382A82.2Confident88.1Confident2 Ų241.6 Ų41.62%0.01720%0.204CC..EExtended strand (participates in β ladder)trans-149.4128.2-177.600000108.9F309 L361 W362 D386 T387F309-A382 HydrophobicContact CE1-CB 3.48Å; F309-A382 VanDerWaalsContact CE1-CB 3.48Å; F309-A382 HydrophobicContact CZ-CB 3.72Å; L361-A382 CarbonylContact C-O 3.32Å; L361-A382 WeakPolarHBondContact CA-O 3.44Å; L361-A382 HydrophobicContact CD1-CB 4.05Å; L361-A382 VanDerWaalsContact CD1-N 3.28Å; W362-A382 VanDerWaalsContact CD1-C 3.41Å; W362-A382 PolarHBondContact N-O 2.86Å; A382-D386 CarbonylContact C-O 3.59Å; A382-D386 WeakPolarHBondContact CA-O 3.32Å; A382-T387 HydrophobicContact CB-CG2 3.84Å
383S77.2Confident88Confident22 Ų2243.6 Ų43.615%0.15422%0.216CC..  trans-120.9173.7174.566.90000108.1R19 W362 Y385 D386R19-S383 PolarHBondContact NH1-OG 3.06Å; W362-S383 PolarHBondContact NE1-O 3.04Å; W362-S383 VanDerWaalsContact NE1-O 3.13Å; S383-Y385 PolarHBondContact O-N 2.77Å; S383-D386 PolarHBondContact N-O 3.48Å; S383-D386 PolarHBondContact O-N 2.68Å; S383-D386 PolarHBondContact OG-N 2.93Å; S383-D386 VanDerWaalsContact OG-N 3.12Å; S383-D386 PolarHBondContact OG-O 3.29Å
384K71.8Confident88.2Confident147 Ų14747.8 Ų47.864%0.63923%0.231SC*.SBendtrans-52.4-30175.8-175173.6-179.31780114.3
385Y72.9Confident88.4Confident201 Ų20144.8 Ų44.879%0.78822%0.218SC*.SBendtrans-112.7-16.5-172.1-57.5-69.8000114.1S383S383-Y385 PolarHBondContact O-N 2.77Å
386D77.2Confident88.5Confident76 Ų7651.9 Ų51.941%0.40625%0.248SC..  trans-151.9131.9-167.3169.351.1000110.8R19 A382 S383R19-D386 IonicContact CZ-OD2 3.41Å; R19-D386 IonicContact NH1-OD2 3.04Å; R19-D386 PolarHBondContact NH1-OD2 3.09Å; R19-D386 VanDerWaalsContact NH1-OD2 3.17Å; R19-D386 PolarHBondContact NH2-O 3.03Å; R19-D386 IonicContact NH2-OD2 3.9Å; R19-D386 PolarHBondContact NH2-OD2 3.09Å; A382-D386 CarbonylContact C-O 3.59Å; A382-D386 WeakPolarHBondContact CA-O 3.32Å; S383-D386 PolarHBondContact N-O 3.48Å; S383-D386 PolarHBondContact O-N 2.68Å; S383-D386 PolarHBondContact OG-N 2.93Å; S383-D386 VanDerWaalsContact OG-N 3.12Å; S383-D386 PolarHBondContact OG-O 3.29Å
387T82Confident88.5Confident88 Ų8853.1 Ų53.154%0.5426%0.26SS..EExtended strand (participates in β ladder)trans-122.8126.1174.660.60000108.3S381 A382S381-T387 WeakPolarHBondContact O-CA 3.29Å; A382-T387 HydrophobicContact CB-CG2 3.84Å
388S85.5Confident88.4Confident27 Ų2758.6 Ų58.619%0.18928%0.284CS..EExtended strand (participates in β ladder)trans-128.5141.4178.1720000110.7Q23 S380 S381Q23-S388 PolarHBondContact NE2-OG 3.35Å; S380-S388 CarbonylContact C-O 3.53Å; S380-S388 WeakPolarHBondContact CA-O 3.49Å; S381-S388 PolarHBondContact N-O 2.78Å; S381-S388 PolarHBondContact O-N 3Å; S381-S388 VanDerWaalsContact O-O 3.07Å; S381-S388 PolarHBondContact OG-OG 2.87Å
389T87.7Confident88.5Confident69 Ų6958.8 Ų58.842%0.42329%0.285SS..EExtended strand (participates in β ladder)trans-134.6127.5174.857.20000108.4I379I379-T389 CarbonylContact O-C 3.58Å; I379-T389 WeakPolarHBondContact O-CA 3.29Å
390K90Very high88.6Confident74 Ų7459.5 Ų59.532%0.32229%0.287SS..EExtended strand (participates in β ladder)trans-123.5143.8175.4-173.8-179.7179.8178.70108.8Q23 D24 L378 I379 I392Q23-K390 WeakPolarHBondContact O-CD 3.4Å; Q23-K390 WeakPolarHBondContact O-CE 3.16Å; Q23-K390 PolarHBondContact O-NZ 2.75Å; D24-K390 IonicContact OD1-NZ 3.74Å; L378-K390 CarbonylContact C-O 3.48Å; L378-K390 WeakPolarHBondContact CA-O 2.98Å; I379-K390 PolarHBondContact N-O 2.99Å; I379-K390 PolarHBondContact O-N 2.76Å; K390-I392 HydrophobicContact CD-CD1 4.04Å; K390-I392 HydrophobicContact CD-CG1 4.16Å; K390-I392 HydrophobicContact CG-CD1 4.47Å; K390-I392 HydrophobicContact CG-CG1 4.07Å
391I91.8Very high88.9Confident37 Ų3759.5 Ų59.519%0.1929%0.287CS..EExtended strand (participates in β ladder)trans-124130175.5-62.4177.8000107.9I312 L321 R376 L377 L378I312-I391 HydrophobicContact CG2-CD1 4.19Å; L321-I391 HydrophobicContact CD2-CD1 4.33Å; R376-I391 HydrophobicContact CB-CG2 3.58Å; R376-I391 HydrophobicContact CG-CG2 4.2Å; R376-I391 VanDerWaalsContact NE-CG2 3.32Å; L377-I391 CarbonylContact O-C 3.5Å; L377-I391 WeakPolarHBondContact O-CA 3.47Å; L378-I391 HydrophobicContact CB-CG1 4.4Å; L378-I391 HydrophobicContact CD1-CD1 4.21Å; L378-I391 HydrophobicContact CD1-CG1 3.66Å
392I94.8Very high89.4Confident11 Ų1159.4 Ų59.46%0.05629%0.287CS..EExtended strand (participates in β ladder)trans-126.1132.7-177.3-47.1178.5000109.7I25 R376 L377 I379 K390 R394 W423I25-I392 VanDerWaalsContact O-CD1 3.29Å; I25-I392 WeakPolarHBondContact O-CD1 3.48Å; R376-I392 CarbonylContact C-O 3.36Å; R376-I392 VanDerWaalsContact CA-O 3.25Å; R376-I392 WeakPolarHBondContact CA-O 3.42Å; R376-I392 WeakPolarHBondContact CB-O 3.25Å; L377-I392 PolarHBondContact N-O 3.12Å; L377-I392 PolarHBondContact O-N 2.84Å; I379-I392 HydrophobicContact CD1-CD1 3.92Å; K390-I392 HydrophobicContact CD-CD1 4.04Å; K390-I392 HydrophobicContact CD-CG1 4.16Å; K390-I392 HydrophobicContact CG-CD1 4.47Å; K390-I392 HydrophobicContact CG-CG1 4.07Å; I392-R394 HydrophobicContact CG2-CG 4.12Å; I392-W423 HydrophobicContact CB-CZ3 4.28Å; I392-W423 HydrophobicContact CD1-CZ3 4.45Å; I392-W423 HydrophobicContact CG2-CH2 4.28Å; I392-W423 HydrophobicContact CG2-CZ3 3.89Å
393T94.9Very high90.1Very high44 Ų4459.5 Ų59.527%0.2729%0.287SS..EExtended strand (participates in β ladder)trans-105.9113.5178.7-47.50000109.9R376R376-T393 WeakPolarHBondContact CD-OG1 3.45Å; R376-T393 HydrophobicContact CG-CG2 4.12Å; R376-T393 WeakPolarHBondContact CG-OG1 3.4Å
394R96.2Very high91Very high92 Ų9258.6 Ų58.635%0.34728%0.28SS..  trans-135.9-28.2174-62.5-67.6178.1-101.23.8113.8D26 V27 I392 F421 W423D26-R394 VanDerWaalsContact CG-NH2 3.35Å; D26-R394 IonicContact OD1-CZ 3.34Å; D26-R394 IonicContact OD1-NE 2.7Å; D26-R394 PolarHBondContact OD1-NE 3.47Å; D26-R394 IonicContact OD1-NH2 3.23Å; D26-R394 PolarHBondContact OD1-NH2 2.99Å; D26-R394 IonicContact OD2-CZ 3.53Å; D26-R394 IonicContact OD2-NE 3.52Å; D26-R394 IonicContact OD2-NH2 2.7Å; D26-R394 PolarHBondContact OD2-NH2 2.8Å; V27-R394 HydrophobicContact CB-CG 4.43Å; V27-R394 HydrophobicContact CG2-CB 3.77Å; V27-R394 HydrophobicContact CG2-CG 3.74Å; I392-R394 HydrophobicContact CG2-CG 4.12Å; R394-F421 HydrophobicContact CB-CE2 4.47Å; R394-W423 HydrophobicContact CB-CH2 3.55Å; R394-W423 HydrophobicContact CB-CZ2 4.03Å; R394-W423 HydrophobicContact CB-CZ3 4.39Å; R394-W423 HydrophobicContact CG-CH2 3.33Å; R394-W423 HydrophobicContact CG-CZ2 4.24Å; R394-W423 HydrophobicContact CG-CZ3 3.7Å
395H96.6Very high92.1Very high3 Ų351.7 Ų51.71%0.01425%0.25CC..  trans-76.2148172.9-78.8-95.5000111.5N375 S397 I399 T413 D417 N419 F421N375-H395 WeakPolarHBondContact CB-O 3.2Å; N375-H395 PolarHBondContact ND2-O 3.15Å; H395-S397 WeakPolarHBondContact CB-O 3.35Å; H395-I399 HydrophobicContact CB-CD1 4.39Å; H395-I399 HydrophobicContact CB-CG1 3.83Å; H395-I399 VanDerWaalsContact CD2-CD1 3.49Å; H395-I399 WeakPolarHBondContact CD2-CD1 3.21Å; H395-I399 VanDerWaalsContact CD2-CG1 3.45Å; H395-I399 WeakPolarHBondContact CD2-CG1 3.32Å; H395-T413 WeakPolarHBondContact NE2-CB 3.33Å; H395-T413 PolarHBondContact NE2-OG1 2.83Å; H395-D417 WeakPolarHBondContact CA-OD2 3.48Å; H395-D417 VanDerWaalsContact CB-OD2 3.29Å; H395-D417 WeakPolarHBondContact CB-OD2 3.45Å; H395-D417 IonicContact CE1-OD1 3.99Å; H395-D417 IonicContact CG-OD2 3.34Å; H395-D417 IonicContact ND1-OD1 2.94Å; H395-D417 PolarHBondContact ND1-OD1 2.99Å; H395-D417 IonicContact ND1-OD2 2.96Å; H395-D417 PolarHBondContact ND1-OD2 3.01Å; H395-N419 PolarHBondContact CE1-O 3.19Å; H395-F421 AromaticContact CD2-CD2 3.69Å; H395-F421 AromaticContact CD2-CE2 3.99Å; H395-F421 AromaticContact CE1-CD2 3.63Å; H395-F421 AromaticContact CE1-CE2 3.95Å; H395-F421 AromaticContact ND1-CE2 3.97Å; H395-F421 AromaticContact NE2-CD2 3.38Å; H395-F421 WeakPolarHBondContact NE2-CD2 3.49Å; H395-F421 AromaticContact NE2-CE2 4Å
396F95.2Very high92.8Very high172 Ų17245.1 Ų45.175%0.75423%0.229SC*.SBendtrans-89.6-6.5177.1-60.3-70.5000112.7D417F396-D417 HydrophobicContact CB-CB 4.19Å; F396-D417 PolarHBondContact N-OD2 3.37Å
397S94.8Very high93.4Very high45 Ų4548.8 Ų48.832%0.31524%0.237SC..SBendtrans-148.8-175175.7-171.50000109.7N375 H395 I399N375-S397 WeakPolarHBondContact CA-O 3.38Å; N375-S397 WeakPolarHBondContact CB-O 3.31Å; H395-S397 WeakPolarHBondContact CB-O 3.35Å; S397-I399 PolarHBondContact O-N 2.81Å
398K94.5Very high93.8Very high116 Ų11647.6 Ų47.650%0.50423%0.225SC..  trans-60124.2-173.9-63.5179.2-176.81750111.8K374 G415 A416K374-K398 CarbonylContact O-C 3.56Å; K374-K398 VanDerWaalsContact O-CA 3.26Å; K374-K398 WeakPolarHBondContact O-CA 3.33Å; K398-G415 CarbonylContact O-C 3.51Å; K398-G415 VanDerWaalsContact O-CA 3.29Å; K398-G415 WeakPolarHBondContact O-CA 3.31Å; K398-A416 HydrophobicContact CB-CB 4.46Å; K398-A416 PolarHBondContact O-N 2.79Å
399I97.4Very high94.1Very high4 Ų449.2 Ų49.22%0.02123%0.231CC..EExtended strand (participates in β ladder)trans-65.4132.4165.9-52.5-176000107.7P372 K374 L377 H395 S397 C414P372-I399 HydrophobicContact CB-CB 3.81Å; P372-I399 HydrophobicContact CB-CG2 3.69Å; P372-I399 HydrophobicContact CG-CB 4.45Å; P372-I399 HydrophobicContact CG-CG2 3.77Å; K374-I399 PolarHBondContact O-N 3.38Å; L377-I399 HydrophobicContact CB-CD1 4.16Å; H395-I399 HydrophobicContact CB-CD1 4.39Å; H395-I399 HydrophobicContact CB-CG1 3.83Å; H395-I399 VanDerWaalsContact CD2-CD1 3.49Å; H395-I399 WeakPolarHBondContact CD2-CD1 3.21Å; H395-I399 VanDerWaalsContact CD2-CG1 3.45Å; H395-I399 WeakPolarHBondContact CD2-CG1 3.32Å; S397-I399 PolarHBondContact O-N 2.81Å; I399-C414 WeakPolarHBondContact CG2-O 3.37Å
400R97.1Very high94.4Very high18 Ų1847.6 Ų47.67%0.06822%0.219CC..EExtended strand (participates in β ladder)trans-107.7-33.6-175.9-67.4-57.1-51.1-66.6-7.3112.7L41 C42 P348 I349 R350 C414 A416L41-R400 VanDerWaalsContact O-CG 3.27Å; L41-R400 WeakPolarHBondContact O-CG 3.49Å; C42-R400 WeakPolarHBondContact O-CB 3.49Å; C42-R400 PolarHBondContact O-NH2 3.12Å; P348-R400 PolarHBondContact O-NH2 2.79Å; I349-R400 WeakPolarHBondContact CA-O 3.27Å; R350-R400 PolarHBondContact N-O 2.71Å; R350-R400 VanDerWaalsContact N-O 3.08Å; R400-C414 PolarHBondContact N-O 3.1Å; R400-A416 HydrophobicContact CG-CB 4.48Å
401A98.6Very high94.7Very high0 Ų044.1 Ų44.10%020%0.204CC..EExtended strand (participates in β ladder)trans-146.3148.1175.100000111.4D43 M44 R350 T413 C414D43-A401 WeakPolarHBondContact OD1-CB 3.4Å; M44-A401 HydrophobicContact CE-CB 4.38Å; M44-A401 HydrophobicContact CG-CB 3.85Å; R350-A401 HydrophobicContact CB-CB 3.67Å; R350-A401 HydrophobicContact CG-CB 4.45Å; R350-A401 WeakPolarHBondContact O-CA 3.34Å; A401-T413 WeakPolarHBondContact O-CA 3.08Å; A401-C414 PolarHBondContact N-O 3.25Å; A401-C414 PolarHBondContact O-N 3.26Å
402C98.6Very high95.1Very high0 Ų042.4 Ų42.40%020%0.195CC..EExtended strand (participates in β ladder)trans-127.1149159.968.10000109.5R350 F370 P372 L377 L411 Y412 T413R350-C402 PolarHBondContact O-N 2.85Å; F370-C402 PolarHBondContact O-SG 3.16Å; P372-C402 HydrophobicContact CG-CB 4.3Å; L377-C402 HydrophobicContact CD1-CB 4.36Å; C402-L411 HydrophobicContact CB-CD1 4.17Å; C402-Y412 VanDerWaalsContact CA-O 3.22Å; C402-Y412 WeakPolarHBondContact CA-O 3.29Å; C402-T413 HydrophobicContact CB-CG2 3.84Å
403V98.3Very high95.2Very high4 Ų441.9 Ų41.92%0.02419%0.192CC..EExtended strand (participates in β ladder)trans-143.9128.2-178.5176.60000109M44 I46 D352 L411 Y412M44-V403 HydrophobicContact CE-CB 3.84Å; M44-V403 HydrophobicContact CE-CG2 3.72Å; M44-V403 HydrophobicContact CG-CG2 3.8Å; M44-V403 WeakPolarHBondContact O-CG2 3.45Å; I46-V403 HydrophobicContact CB-CG1 3.95Å; I46-V403 HydrophobicContact CG2-CG1 3.53Å; D352-V403 WeakPolarHBondContact OD2-CA 3.38Å; V403-L411 WeakPolarHBondContact O-CD1 3.49Å; V403-Y412 PolarHBondContact N-O 3.28Å; V403-Y412 PolarHBondContact O-N 2.7Å
404W96.1Very high95.4Very high3 Ų339.8 Ų39.81%0.01118%0.179CC..EExtended strand (participates in β ladder)trans-89.1131.1176.5178.7-104.5000110.8I22 D352 T354 F370 D406 L409 L411 I425I22-W404 HydrophobicContact CD1-CH2 4.28Å; I22-W404 HydrophobicContact CD1-CZ2 4.38Å; I22-W404 HydrophobicContact CG1-CH2 4.29Å; D352-W404 PolarHBondContact OD2-N 3.46Å; T354-W404 HydrophobicContact CG2-CD2 4.13Å; T354-W404 HydrophobicContact CG2-CG 4.45Å; T354-W404 HydrophobicContact CG2-CZ2 4.39Å; F370-W404 HydrophobicContact CD2-CB 4.45Å; F370-W404 HydrophobicContact CE2-CB 4.18Å; F370-W404 AromaticContact CE2-CD2 3.99Å; F370-W404 HydrophobicContact CE2-CD2 3.99Å; F370-W404 AromaticContact CE2-CE3 3.65Å; F370-W404 HydrophobicContact CE2-CE3 3.65Å; F370-W404 HydrophobicContact CE2-CG 4.23Å; F370-W404 HydrophobicContact CE2-CZ3 4.41Å; F370-W404 HydrophobicContact CZ-CD2 4.43Å; F370-W404 AromaticContact CZ-CE3 3.75Å; F370-W404 HydrophobicContact CZ-CE3 3.75Å; F370-W404 HydrophobicContact CZ-CZ3 4.07Å; W404-D406 PolarHBondContact NE1-OD1 3.25Å; W404-L409 VanDerWaalsContact CH2-C 3.45Å; W404-L409 HydrophobicContact CH2-CB 4.37Å; W404-L409 HydrophobicContact CZ2-CB 4.42Å; W404-L409 HydrophobicContact CZ2-CD2 3.98Å; W404-L411 HydrophobicContact CB-CD1 4.39Å; W404-L411 HydrophobicContact CE3-CB 3.96Å; W404-L411 HydrophobicContact CE3-CD1 4.34Å; W404-L411 HydrophobicContact CZ3-CB 4.22Å; W404-I425 HydrophobicContact CH2-CD1 3.87Å; W404-I425 HydrophobicContact CH2-CG1 4.1Å; W404-I425 HydrophobicContact CZ2-CD1 4.49Å
405N94.5Very high95.4Very high1 Ų135.4 Ų35.41%0.00516%0.163CC..EExtended strand (participates in β ladder)trans-105.2103.6169.2-173.1-17.8000109.6I46 S51 R407 H408 L409 E410 Y412I46-N405 HydrophobicContact CD1-CB 3.94Å; I46-N405 WeakPolarHBondContact CD1-ND2 3.29Å; S51-N405 WeakPolarHBondContact CB-OD1 3.38Å; S51-N405 PolarHBondContact O-ND2 3.43Å; N405-R407 VanDerWaalsContact C-N 3.31Å; N405-R407 PolarHBondContact O-N 2.6Å; N405-R407 WeakPolarHBondContact OD1-CB 3.48Å; N405-R407 PolarHBondContact OD1-N 2.85Å; N405-H408 PolarHBondContact ND2-CD2 3.48Å; N405-H408 PolarHBondContact OD1-N 3.46Å; N405-L409 WeakPolarHBondContact O-CA 3.4Å; N405-L409 PolarHBondContact O-N 3.36Å; N405-E410 PolarHBondContact N-O 2.93Å; N405-E410 PolarHBondContact O-N 2.83Å; N405-Y412 HydrophobicContact CB-CE2 3.81Å
406D87.7Confident95.3Very high64 Ų6436 Ų3634%0.34217%0.168SC..THydrogen-bonded Turntrans-69.5-29.5-178.2-156.759.3000113.1H355 W404 L409H355-D406 HydrophobicContact CB-CB 4.21Å; W404-D406 PolarHBondContact NE1-OD1 3.25Å; D406-L409 WeakPolarHBondContact O-CD2 3.17Å
407R90.2Very high95.3Very high153 Ų15329.7 Ų29.758%0.57714%0.142SC*.THydrogen-bonded Turntrans-68.4-41.6179.6178.9-178.3173.887.5-3.8111.7E50 E69 N405E50-R407 WeakPolarHBondContact O-CD 3.11Å; E69-R407 IonicContact OE1-CZ 3.53Å; E69-R407 IonicContact OE1-NE 3.72Å; E69-R407 PolarHBondContact OE1-NE 2.81Å; E69-R407 IonicContact OE1-NH2 3.54Å; E69-R407 PolarHBondContact OE1-NH2 3.2Å; N405-R407 VanDerWaalsContact C-N 3.31Å; N405-R407 PolarHBondContact O-N 2.6Å; N405-R407 WeakPolarHBondContact OD1-CB 3.48Å; N405-R407 PolarHBondContact OD1-N 2.85Å
408H89.4Confident95.3Very high63 Ų6327.9 Ų27.929%0.29213%0.131SC..THydrogen-bonded Turntrans-97.8-7.1-179.2-62.4-46.7000113.7E69 N405 E410E69-H408 WeakPolarHBondContact CG-NE2 3.48Å; E69-H408 IonicContact OE1-CE1 3.85Å; E69-H408 PolarHBondContact OE1-CE1 2.83Å; E69-H408 IonicContact OE1-NE2 2.93Å; N405-H408 PolarHBondContact ND2-CD2 3.48Å; N405-H408 PolarHBondContact OD1-N 3.46Å; H408-E410 VanDerWaalsContact C-N 3.31Å; H408-E410 HydrophobicContact CB-CG 3.94Å; H408-E410 WeakPolarHBondContact O-CG 3.26Å
409L90.9Very high95.4Very high60 Ų6024.6 Ų24.631%0.31412%0.119SC..THydrogen-bonded Turntrans56.745.1-174.9-58.4177.7000112.4W404 N405 D406 I425W404-L409 VanDerWaalsContact CH2-C 3.45Å; W404-L409 HydrophobicContact CH2-CB 4.37Å; W404-L409 HydrophobicContact CZ2-CB 4.42Å; W404-L409 HydrophobicContact CZ2-CD2 3.98Å; N405-L409 WeakPolarHBondContact O-CA 3.4Å; N405-L409 PolarHBondContact O-N 3.36Å; D406-L409 WeakPolarHBondContact O-CD2 3.17Å; L409-I425 HydrophobicContact CB-CB 4.33Å; L409-I425 HydrophobicContact CB-CD1 3.95Å; L409-I425 HydrophobicContact CB-CG1 4.31Å; L409-I425 WeakPolarHBondContact O-CG1 3.44Å; L409-I425 PolarHBondContact O-N 2.7Å
410E93.9Very high95.4Very high36 Ų3624.9 Ų24.917%0.16812%0.12CC..EExtended strand (participates in β ladder)trans-129144.2-178.9-51-174.2142.300110.7N405 H408 Y412 T422 P424N405-E410 PolarHBondContact N-O 2.93Å; N405-E410 PolarHBondContact O-N 2.83Å; H408-E410 VanDerWaalsContact C-N 3.31Å; H408-E410 HydrophobicContact CB-CG 3.94Å; H408-E410 WeakPolarHBondContact O-CG 3.26Å; E410-Y412 PolarHBondContact OE2-OH 3.28Å; E410-T422 HydrophobicContact CB-CG2 3.99Å; E410-T422 HydrophobicContact CG-CG2 4.25Å; E410-T422 WeakPolarHBondContact OE2-CG2 3.2Å; E410-P424 HydrophobicContact CG-CB 4.01Å
411L97.8Very high95.4Very high0 Ų025.2 Ų25.20%012%0.122CC..EExtended strand (participates in β ladder)trans-99.1139.1165.7-178.277.7000108.7I25 F370 L377 C402 V403 W404 T413 T422 W423I25-L411 HydrophobicContact CD1-CB 4.39Å; I25-L411 HydrophobicContact CD1-CD2 4.19Å; F370-L411 HydrophobicContact CB-CD1 4.02Å; F370-L411 HydrophobicContact CB-CD2 4.31Å; F370-L411 HydrophobicContact CD1-CD1 4.14Å; F370-L411 HydrophobicContact CD1-CD2 3.73Å; F370-L411 HydrophobicContact CD2-CD1 3.6Å; F370-L411 HydrophobicContact CE1-CD2 4.16Å; F370-L411 HydrophobicContact CE2-CD1 4Å; F370-L411 HydrophobicContact CG-CD1 3.66Å; F370-L411 HydrophobicContact CG-CD2 4.01Å; F370-L411 HydrophobicContact CG-CG 4.49Å; F370-L411 HydrophobicContact CZ-CD1 4.43Å; L377-L411 HydrophobicContact CD1-CD2 4.17Å; L377-L411 HydrophobicContact CD2-CD2 3.39Å; L377-L411 HydrophobicContact CG-CD2 4.4Å; C402-L411 HydrophobicContact CB-CD1 4.17Å; V403-L411 WeakPolarHBondContact O-CD1 3.49Å; W404-L411 HydrophobicContact CB-CD1 4.39Å; W404-L411 HydrophobicContact CE3-CB 3.96Å; W404-L411 HydrophobicContact CE3-CD1 4.34Å; W404-L411 HydrophobicContact CZ3-CB 4.22Å; L411-T413 HydrophobicContact CD2-CG2 4.08Å; L411-T413 HydrophobicContact CG-CG2 4.39Å; L411-T422 CarbonylContact O-C 3.47Å; L411-T422 WeakPolarHBondContact O-CA 3.41Å; L411-W423 HydrophobicContact CB-CB 4.09Å; L411-W423 HydrophobicContact CB-CG 4.44Å; L411-W423 HydrophobicContact CD2-CG 4.37Å; L411-W423 PolarHBondContact N-O 2.77Å; L411-W423 VanDerWaalsContact O-CD1 3.27Å; L411-W423 PolarHBondContact O-N 3.23Å
412Y98.6Very high95.4Very high1 Ų125.2 Ų25.20%0.00412%0.122CC..EExtended strand (participates in β ladder)trans-103.3148164.6-54.4-67.7000109.8F33 M44 I46 L54 V68 C402 V403 N405 E410 F421 T422F33-Y412 HydrophobicContact CZ-CD1 4.28Å; F33-Y412 HydrophobicContact CZ-CE1 4.21Å; M44-Y412 WeakPolarHBondContact CE-O 3.49Å; I46-Y412 HydrophobicContact CD1-CE2 4.19Å; L54-Y412 HydrophobicContact CD1-CD2 4.13Å; L54-Y412 HydrophobicContact CD2-CD2 4.48Å; L54-Y412 HydrophobicContact CD2-CG 4.3Å; V68-Y412 HydrophobicContact CG1-CE2 4.49Å; C402-Y412 VanDerWaalsContact CA-O 3.22Å; C402-Y412 WeakPolarHBondContact CA-O 3.29Å; V403-Y412 PolarHBondContact N-O 3.28Å; V403-Y412 PolarHBondContact O-N 2.7Å; N405-Y412 HydrophobicContact CB-CE2 3.81Å; E410-Y412 PolarHBondContact OE2-OH 3.28Å; Y412-F421 CarbonylContact C-O 3.59Å; Y412-F421 VanDerWaalsContact CA-O 3.27Å; Y412-F421 WeakPolarHBondContact CA-O 3.4Å; Y412-T422 HydrophobicContact CD1-CG2 4.05Å; Y412-T422 WeakPolarHBondContact CD1-OG1 3.27Å; Y412-T422 HydrophobicContact CE1-CG2 3.64Å; Y412-T422 WeakPolarHBondContact CE1-OG1 3.18Å
413T98.8Very high95.3Very high0 Ų025.2 Ų25.20%012%0.122CC..EExtended strand (participates in β ladder)trans-134.9136.4169.560.70000111.4L377 H395 A401 C402 L411 L420 F421 W423L377-T413 HydrophobicContact CD1-CG2 4.27Å; L377-T413 HydrophobicContact CD2-CG2 4.41Å; H395-T413 WeakPolarHBondContact NE2-CB 3.33Å; H395-T413 PolarHBondContact NE2-OG1 2.83Å; A401-T413 WeakPolarHBondContact O-CA 3.08Å; C402-T413 HydrophobicContact CB-CG2 3.84Å; L411-T413 HydrophobicContact CD2-CG2 4.08Å; L411-T413 HydrophobicContact CG-CG2 4.39Å; T413-L420 CarbonylContact O-C 3.55Å; T413-L420 WeakPolarHBondContact O-CA 3.3Å; T413-F421 PolarHBondContact N-O 3.16Å; T413-F421 PolarHBondContact O-N 2.84Å; T413-W423 HydrophobicContact CG2-CZ2 4.29Å; T413-W423 PolarHBondContact OG1-NE1 2.87Å
414C98Very high95.1Very high0 Ų025.1 Ų25.10%012%0.122CC..EExtended strand (participates in β ladder)trans-124.3149.9172.479.50000112.1L41 M44 I399 R400 A401 N419 L420L41-C414 HydrophobicContact CB-CB 3.89Å; L41-C414 HydrophobicContact CD1-CB 3.79Å; M44-C414 HydrophobicContact SD-CB 3.64Å; I399-C414 WeakPolarHBondContact CG2-O 3.37Å; R400-C414 PolarHBondContact N-O 3.1Å; A401-C414 PolarHBondContact N-O 3.25Å; A401-C414 PolarHBondContact O-N 3.26Å; C414-N419 VanDerWaalsContact CA-O 3.29Å; C414-N419 WeakPolarHBondContact CA-O 3.24Å; C414-L420 HydrophobicContact CB-CD1 4.08Å
415G96.2Very high94.8Very high0 Ų025.4 Ų25.40%012%0.124CC..EExtended strand (participates in β ladder)trans-144170-171.700000116.3L41 K398 D417 G418 N419L41-G415 WeakPolarHBondContact CB-O 3.42Å; L41-G415 PolarHBondContact N-O 2.94Å; L41-G415 CarbonylContact O-C 3.59Å; K398-G415 CarbonylContact O-C 3.51Å; K398-G415 VanDerWaalsContact O-CA 3.29Å; K398-G415 WeakPolarHBondContact O-CA 3.31Å; G415-D417 WeakPolarHBondContact CA-OD1 3.38Å; G415-D417 PolarHBondContact O-N 3.17Å; G415-G418 PolarHBondContact O-N 2.61Å; G415-N419 PolarHBondContact N-O 2.87Å; G415-N419 VanDerWaalsContact N-O 3.12Å
416A94.6Very high94.3Very high15 Ų1530.2 Ų30.212%0.12415%0.149CC..THydrogen-bonded Turntrans-71.1-2.3175.500000113.5Q40 K398 R400 G418Q40-A416 HydrophobicContact CB-CB 4.48Å; Q40-A416 VanDerWaalsContact CG-O 3.3Å; Q40-A416 WeakPolarHBondContact CG-O 3.36Å; K398-A416 HydrophobicContact CB-CB 4.46Å; K398-A416 PolarHBondContact O-N 2.79Å; R400-A416 HydrophobicContact CG-CB 4.48Å; A416-G418 VanDerWaalsContact C-N 3.25Å
417D95.5Very high93.9Very high40 Ų4029.2 Ų29.221%0.21415%0.146CC..THydrogen-bonded Turntrans-82.7-6.4167.450.7-0.8000112.1H395 F396 G415 N419H395-D417 WeakPolarHBondContact CA-OD2 3.48Å; H395-D417 VanDerWaalsContact CB-OD2 3.29Å; H395-D417 WeakPolarHBondContact CB-OD2 3.45Å; H395-D417 IonicContact CE1-OD1 3.99Å; H395-D417 IonicContact CG-OD2 3.34Å; H395-D417 IonicContact ND1-OD1 2.94Å; H395-D417 PolarHBondContact ND1-OD1 2.99Å; H395-D417 IonicContact ND1-OD2 2.96Å; H395-D417 PolarHBondContact ND1-OD2 3.01Å; F396-D417 HydrophobicContact CB-CB 4.19Å; F396-D417 PolarHBondContact N-OD2 3.37Å; G415-D417 WeakPolarHBondContact CA-OD1 3.38Å; G415-D417 PolarHBondContact O-N 3.17Å; D417-N419 PolarHBondContact OD1-N 2.79Å; D417-N419 VanDerWaalsContact OD1-N 3.15Å; D417-N419 PolarHBondContact OD2-ND2 2.97Å
418G94Very high92.8Very high8 Ų824.4 Ų24.48%0.08213%0.131CC..SBendtrans82.50.5-17400000113F35 T39 G415 A416F35-G418 VanDerWaalsContact CZ-O 3.27Å; F35-G418 WeakPolarHBondContact CZ-O 3.46Å; T39-G418 WeakPolarHBondContact O-CA 2.89Å; G415-G418 PolarHBondContact O-N 2.61Å; A416-G418 VanDerWaalsContact C-N 3.25Å
419N96.2Very high91.5Very high47 Ų4725 Ų2525%0.25114%0.142SC..  trans-82.8143.2-178.1-67.4-39000111.5H395 C414 G415 D417 F421H395-N419 PolarHBondContact CE1-O 3.19Å; C414-N419 VanDerWaalsContact CA-O 3.29Å; C414-N419 WeakPolarHBondContact CA-O 3.24Å; G415-N419 PolarHBondContact N-O 2.87Å; G415-N419 VanDerWaalsContact N-O 3.12Å; D417-N419 PolarHBondContact OD1-N 2.79Å; D417-N419 VanDerWaalsContact OD1-N 3.15Å; D417-N419 PolarHBondContact OD2-ND2 2.97Å; N419-F421 HydrophobicContact CB-CD2 4.39Å; N419-F421 HydrophobicContact CB-CE1 4.05Å; N419-F421 HydrophobicContact CB-CE2 3.86Å; N419-F421 HydrophobicContact CB-CZ 3.67Å
420L97.8Very high89.8Confident10 Ų1023.8 Ų23.85%0.05214%0.139CC..EExtended strand (participates in β ladder)trans-122.9114.9166.2174.357.4000107.7F33 L41 M44 L54 V56 F66 T413 C414F33-L420 HydrophobicContact CB-CB 4.3Å; F33-L420 HydrophobicContact CB-CD2 3.87Å; F33-L420 HydrophobicContact CB-CG 4.26Å; F33-L420 HydrophobicContact CD1-CD2 3.55Å; F33-L420 HydrophobicContact CD1-CG 4.29Å; F33-L420 HydrophobicContact CD2-CB 4.25Å; F33-L420 HydrophobicContact CD2-CD2 3.83Å; F33-L420 HydrophobicContact CD2-CG 3.63Å; F33-L420 HydrophobicContact CE1-CD2 4.01Å; F33-L420 HydrophobicContact CE2-CD2 4.25Å; F33-L420 HydrophobicContact CE2-CG 3.99Å; F33-L420 HydrophobicContact CG-CB 4.35Å; F33-L420 HydrophobicContact CG-CD2 3.46Å; F33-L420 VanDerWaalsContact CG-CD2 3.46Å; F33-L420 HydrophobicContact CG-CG 3.8Å; F33-L420 HydrophobicContact CZ-CD2 4.34Å; F33-L420 HydrophobicContact CZ-CG 4.48Å; L41-L420 HydrophobicContact CD1-CB 3.96Å; M44-L420 HydrophobicContact SD-CD1 3.73Å; L54-L420 HydrophobicContact CD2-CD1 4.28Å; L54-L420 HydrophobicContact CD2-CD2 3.94Å; V56-L420 HydrophobicContact CG2-CD2 3.94Å; F66-L420 HydrophobicContact CE2-CD2 4.27Å; T413-L420 CarbonylContact O-C 3.55Å; T413-L420 WeakPolarHBondContact O-CA 3.3Å; C414-L420 HydrophobicContact CB-CD1 4.08Å
421F98.1Very high87.8Confident24 Ų2427.1 Ų27.111%0.10516%0.158CC..EExtended strand (participates in β ladder)trans-114.6147.9-176.9-66-42.7000112V27 R394 H395 Y412 T413 N419V27-F421 HydrophobicContact CG1-CB 3.97Å; V27-F421 HydrophobicContact CG1-CD1 3.81Å; V27-F421 HydrophobicContact CG1-CD2 4.49Å; V27-F421 HydrophobicContact CG1-CE1 4.43Å; V27-F421 HydrophobicContact CG1-CG 3.86Å; V27-F421 HydrophobicContact CG2-CB 3.9Å; V27-F421 HydrophobicContact CG2-CD2 4.02Å; V27-F421 HydrophobicContact CG2-CG 3.99Å; R394-F421 HydrophobicContact CB-CE2 4.47Å; H395-F421 AromaticContact CD2-CD2 3.69Å; H395-F421 AromaticContact CD2-CE2 3.99Å; H395-F421 AromaticContact CE1-CD2 3.63Å; H395-F421 AromaticContact CE1-CE2 3.95Å; H395-F421 AromaticContact ND1-CE2 3.97Å; H395-F421 AromaticContact NE2-CD2 3.38Å; H395-F421 WeakPolarHBondContact NE2-CD2 3.49Å; H395-F421 AromaticContact NE2-CE2 4Å; Y412-F421 CarbonylContact C-O 3.59Å; Y412-F421 VanDerWaalsContact CA-O 3.27Å; Y412-F421 WeakPolarHBondContact CA-O 3.4Å; T413-F421 PolarHBondContact N-O 3.16Å; T413-F421 PolarHBondContact O-N 2.84Å; N419-F421 HydrophobicContact CB-CD2 4.39Å; N419-F421 HydrophobicContact CB-CE1 4.05Å; N419-F421 HydrophobicContact CB-CE2 3.86Å; N419-F421 HydrophobicContact CB-CZ 3.67Å
422T98Very high85.4Confident0 Ų033.2 Ų33.20%019%0.19CC..EExtended strand (participates in β ladder)trans-104.3135.7168.1-54.50000109.7V27 D28 I31 F33 E410 L411 Y412 P424V27-T422 WeakPolarHBondContact CA-O 3.29Å; D28-T422 PolarHBondContact N-O 3.49Å; I31-T422 HydrophobicContact CD1-CG2 3.76Å; I31-T422 WeakPolarHBondContact CG2-OG1 3.33Å; F33-T422 WeakPolarHBondContact CE2-OG1 3.28Å; E410-T422 HydrophobicContact CB-CG2 3.99Å; E410-T422 HydrophobicContact CG-CG2 4.25Å; E410-T422 WeakPolarHBondContact OE2-CG2 3.2Å; L411-T422 CarbonylContact O-C 3.47Å; L411-T422 WeakPolarHBondContact O-CA 3.41Å; Y412-T422 HydrophobicContact CD1-CG2 4.05Å; Y412-T422 WeakPolarHBondContact CD1-OG1 3.27Å; Y412-T422 HydrophobicContact CE1-CG2 3.64Å; Y412-T422 WeakPolarHBondContact CE1-OG1 3.18Å; T422-P424 WeakPolarHBondContact O-CD 3.45Å
423W97.5Very high82.7Confident0 Ų038.4 Ų38.40%022%0.222CC..EExtended strand (participates in β ladder)trans-121.684.3176.3-42.763.9000107.8I25 D26 V27 L377 I392 R394 L411 T413I25-W423 HydrophobicContact CB-CB 4.38Å; I25-W423 HydrophobicContact CD1-CB 4.09Å; I25-W423 HydrophobicContact CG1-CB 4.37Å; D26-W423 VanDerWaalsContact C-CE3 3.46Å; D26-W423 WeakPolarHBondContact O-CA 3.41Å; V27-W423 HydrophobicContact CG2-CD2 3.55Å; V27-W423 HydrophobicContact CG2-CE3 3.67Å; V27-W423 HydrophobicContact CG2-CG 4.33Å; V27-W423 HydrophobicContact CG2-CH2 3.51Å; V27-W423 HydrophobicContact CG2-CZ2 3.35Å; V27-W423 HydrophobicContact CG2-CZ3 3.64Å; L377-W423 HydrophobicContact CD2-CD2 4.31Å; L377-W423 HydrophobicContact CD2-CE3 4.39Å; L377-W423 HydrophobicContact CD2-CH2 4.39Å; L377-W423 HydrophobicContact CD2-CZ2 4.32Å; L377-W423 HydrophobicContact CD2-CZ3 4.45Å; I392-W423 HydrophobicContact CB-CZ3 4.28Å; I392-W423 HydrophobicContact CD1-CZ3 4.45Å; I392-W423 HydrophobicContact CG2-CH2 4.28Å; I392-W423 HydrophobicContact CG2-CZ3 3.89Å; R394-W423 HydrophobicContact CB-CH2 3.55Å; R394-W423 HydrophobicContact CB-CZ2 4.03Å; R394-W423 HydrophobicContact CB-CZ3 4.39Å; R394-W423 HydrophobicContact CG-CH2 3.33Å; R394-W423 HydrophobicContact CG-CZ2 4.24Å; R394-W423 HydrophobicContact CG-CZ3 3.7Å; L411-W423 HydrophobicContact CB-CB 4.09Å; L411-W423 HydrophobicContact CB-CG 4.44Å; L411-W423 HydrophobicContact CD2-CG 4.37Å; L411-W423 PolarHBondContact N-O 2.77Å; L411-W423 VanDerWaalsContact O-CD1 3.27Å; L411-W423 PolarHBondContact O-N 3.23Å; T413-W423 HydrophobicContact CG2-CZ2 4.29Å; T413-W423 PolarHBondContact OG1-NE1 2.87Å
424P93.7Very high79.9Confident3 Ų343.5 Ų43.52%0.01925%0.248CC..EExtended strand (participates in β ladder)trans-77.5149.3-177.532.5-34.3000111D28 E410 T422 P427D28-P424 HydrophobicContact CB-CG 3.7Å; E410-P424 HydrophobicContact CG-CB 4.01Å; T422-P424 WeakPolarHBondContact O-CD 3.45Å; P424-P427 HydrophobicContact CG-CB 4.4Å; P424-P427 HydrophobicContact CG-CG 4.42Å
425I89.5Confident77.1Confident9 Ų949.9 Ų49.95%0.04628%0.282CS..SBendtrans-65.4-34.2163.8-71.1-175.7000110.6L18 R21 I22 I25 W404 L409L18-I425 HydrophobicContact CD2-CD1 4.4Å; R21-I425 HydrophobicContact CB-CG2 3.75Å; R21-I425 HydrophobicContact CG-CG2 4.41Å; R21-I425 PolarHBondContact NH2-O 2.83Å; I22-I425 HydrophobicContact CD1-CD1 4.04Å; I22-I425 HydrophobicContact CG1-CD1 3.39Å; I22-I425 HydrophobicContact CG1-CG1 3.98Å; I25-I425 HydrophobicContact CG2-CG1 4.11Å; W404-I425 HydrophobicContact CH2-CD1 3.87Å; W404-I425 HydrophobicContact CH2-CG1 4.1Å; W404-I425 HydrophobicContact CZ2-CD1 4.49Å; L409-I425 HydrophobicContact CB-CB 4.33Å; L409-I425 HydrophobicContact CB-CD1 3.95Å; L409-I425 HydrophobicContact CB-CG1 4.31Å; L409-I425 WeakPolarHBondContact O-CG1 3.44Å; L409-I425 PolarHBondContact O-N 2.7Å
426L83.5Confident74.3Confident101 Ų10156.8 Ų56.853%0.52932%0.319SS..SBendtrans-120.295.9-179.7-66.3168.2000109.6
427P79.4Confident71.5Confident43 Ų4363.4 Ų63.428%0.27935%0.353SS..  trans-60.2152.8177.4-23.133.7000112.4D28 P424 S429 S430D28-P427 WeakPolarHBondContact OD2-CA 3.36Å; P424-P427 HydrophobicContact CG-CB 4.4Å; P424-P427 HydrophobicContact CG-CG 4.42Å; P427-S429 PolarHBondContact O-N 2.85Å; P427-S430 VanDerWaalsContact O-CB 3.31Å; P427-S430 WeakPolarHBondContact O-CB 3.41Å; P427-S430 PolarHBondContact O-N 3.13Å; P427-S430 PolarHBondContact O-OG 2.9Å
428L68.2Low68.5Low53 Ų5368.7 Ų68.728%0.27738%0.376SS..G310 helixtrans-57-38.5-179.5-72.3173.2000112.6D28 I31 V79 S430 N431D28-L428 PolarHBondContact OD2-N 2.93Å; I31-L428 HydrophobicContact CD1-CD1 4.28Å; I31-L428 HydrophobicContact CD1-CG 4.38Å; I31-L428 HydrophobicContact CG1-CD1 3.59Å; I31-L428 HydrophobicContact CG1-CG 4.2Å; V79-L428 HydrophobicContact CB-CD1 4.39Å; V79-L428 HydrophobicContact CG1-CD1 3.97Å; V79-L428 HydrophobicContact CG2-CD1 3.7Å; L428-S430 PolarHBondContact O-N 3.19Å; L428-N431 PolarHBondContact O-N 3.4Å
429S60.8Low65.8Low75 Ų7581.1 Ų81.152%0.52443%0.428SS..G310 helixtrans-63.8-19.6177.258.20000113.8P427 N431P427-S429 PolarHBondContact O-N 2.85Å; S429-N431 VanDerWaalsContact C-N 3.32Å; S429-N431 PolarHBondContact O-N 3.28Å
430S55.8Low64.3Low35 Ų3582.9 Ų82.925%0.24544%0.437CS..G310 helixtrans-75.5-17.4179.371.60000113.7P427 L428 N432 V433P427-S430 VanDerWaalsContact O-CB 3.31Å; P427-S430 WeakPolarHBondContact O-CB 3.41Å; P427-S430 PolarHBondContact O-N 3.13Å; P427-S430 PolarHBondContact O-OG 2.9Å; L428-S430 PolarHBondContact O-N 3.19Å; S430-N432 PolarHBondContact O-N 3.19Å; S430-N432 VanDerWaalsContact O-N 3.13Å; S430-V433 PolarHBondContact O-N 3.19Å
431N51.5Low62.5Low105 Ų10586.7 Ų86.756%0.56146%0.458SS*.G310 helixtrans-63.4-18.3175.8-77.5-19.4000113.2L428 S429 V433L428-N431 PolarHBondContact O-N 3.4Å; S429-N431 VanDerWaalsContact C-N 3.32Å; S429-N431 PolarHBondContact O-N 3.28Å; N431-V433 VanDerWaalsContact C-N 3.3Å
432N46.7Very low60.5Low128 Ų12890.2 Ų90.268%0.68448%0.477SS*.G310 helixtrans-81.9-3.9173.3-72.7-32.4000113.7S430S430-N432 PolarHBondContact O-N 3.19Å; S430-N432 VanDerWaalsContact O-N 3.13Å
433V43.1Very low58.3Low111 Ų11195.5 Ų95.567%0.67351%0.505SS*.G310 helixtrans-131.428.5-174.9-158.20000111.9S430 N431 D435S430-V433 PolarHBondContact O-N 3.19Å; N431-V433 VanDerWaalsContact C-N 3.3Å; V433-D435 PolarHBondContact O-N 3.11Å
434I40.7Very low55.9Low106 Ų106101.4 Ų101.454%0.54454%0.537SS..  trans-72.587.2168.8-54.9175.9000107.5D436I434-D436 PolarHBondContact O-N 2.95Å
435D38.4Very low53.4Low134 Ų134108 Ų10872%0.71757%0.571SS**  trans-64.2111.6150.1-88.6-27.7000105.9V433 D437V433-D435 PolarHBondContact O-N 3.11Å; D435-D437 PolarHBondContact O-N 2.65Å
436D37.6Very low50.8Low145 Ų145115.1 Ų115.178%0.77561%0.609SS**THydrogen-bonded Turntrans-61.49.9-179.4-84.8-34.9000114.6I434I434-D436 PolarHBondContact O-N 2.95Å
437D35.8Very low48.3Very low155 Ų155116.2 Ų116.283%0.82962%0.615SS**THydrogen-bonded Turntrans-102.516.5-170.2-79.2-19.3000115D435D435-D437 PolarHBondContact O-N 2.65Å
438Q33.4Very low45.7Very low151 Ų151122.3 Ų122.371%0.70664%0.643SS**  trans-120.428.1179.1-71.4-161.723.900116.8
439F36.3Very low43.6Very low269 Ų269128.5 Ų128.5100%1.1868%0.676SS**  trans-109.10167.3-80.8-74.2000114.1

Retrieved 439 of 439 residues in 390.9 ms (Link to these results)

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