G4VDU6_SCHMA Loading...

60S ribosome subunit biogenesis protein NIP7 homolog

Required for proper 34S pre-rRNA processing and 60S ribosome subunit assembly.

AlphaFold DB , UniProt , Accession G4VDU6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 179 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
1M90.2Very high95.3Very high51 Ų5180.5 Ų80.525%0.25138%0.375SS..  0144.30177.6-84.7-82.500108.7Y37 Y38 H39 A51 A54 A55 L62 F65M1-Y37 HydrophobicContact CE-CD1 4.34Å; M1-Y37 HydrophobicContact CG-CD1 4.34Å; M1-Y37 HydrophobicContact CG-CG 4.29Å; M1-Y37 HydrophobicContact SD-CD1 3.49Å; M1-Y37 WeakPolarHBondContact SD-CD1 3.41Å; M1-Y37 HydrophobicContact SD-CE1 4.19Å; M1-Y37 HydrophobicContact SD-CG 4.01Å; M1-Y38 VanDerWaalsContact CA-O 3.32Å; M1-Y38 WeakPolarHBondContact CA-O 3.03Å; M1-H39 PolarHBondContact N-ND1 2.89Å; M1-A51 HydrophobicContact CE-CB 3.73Å; M1-A51 WeakPolarHBondContact CE-O 3.47Å; M1-A54 HydrophobicContact CE-CB 4.19Å; M1-A55 HydrophobicContact CE-CB 3.95Å; M1-L62 HydrophobicContact CB-CD2 3.89Å; M1-F65 HydrophobicContact CB-CE1 3.94Å; M1-F65 HydrophobicContact CB-CZ 3.84Å; M1-F65 HydrophobicContact CG-CE1 3.9Å; M1-F65 HydrophobicContact CG-CE2 3.74Å; M1-F65 HydrophobicContact CG-CZ 3.27Å
2R93.2Very high95.5Very high84 Ų8473.8 Ų73.832%0.31734%0.344SS..EExtended strand (participates in β ladder)trans-151.2166.217259.6166.217984.1-2.6109E8 Y38R2-E8 IonicContact CZ-OE1 2.72Å; R2-E8 IonicContact CZ-OE2 3.75Å; R2-E8 IonicContact NH1-OE1 3.29Å; R2-E8 IonicContact NH1-OE2 3.86Å; R2-E8 PolarHBondContact NH1-OE2 3.04Å; R2-E8 VanDerWaalsContact NH2-CD 3.31Å; R2-E8 IonicContact NH2-OE1 4Å; R2-E8 PolarHBondContact NH2-OE1 3.42Å; R2-E8 IonicContact NH2-OE2 2.73Å; R2-E8 PolarHBondContact NH2-OE2 2.72Å; R2-Y38 HydrophobicContact CG-CD1 4.48Å; R2-Y38 PolarHBondContact N-O 2.73Å; R2-Y38 PolarHBondContact O-N 3.15Å
3D94.7Very high95.6Very high97 Ų9769.8 Ų69.852%0.51933%0.328SS..EExtended strand (participates in β ladder)trans-62.3152.4165.8-59.6-60.1000111.1Y37D3-Y37 VanDerWaalsContact OD1-CE1 3.29Å; D3-Y37 WeakPolarHBondContact OD1-CE1 3.5Å
4L95.8Very high95.7Very high21 Ų2168.6 Ų68.611%0.1134%0.335CS..PPolyproline II helixtrans-64.5141.5169.9-68.8169.9000109.8E8 F9 V12 F36 Y38 V43 F72L4-E8 HydrophobicContact CB-CB 4.15Å; L4-E8 HydrophobicContact CD2-CB 3.84Å; L4-F9 HydrophobicContact CB-CB 4.06Å; L4-F9 HydrophobicContact CD1-CB 4.43Å; L4-F9 HydrophobicContact CD1-CD2 4.18Å; L4-V12 HydrophobicContact CD1-CG2 4.04Å; L4-F36 HydrophobicContact CD1-CB 3.51Å; L4-F36 HydrophobicContact CG-CB 4.46Å; L4-Y38 HydrophobicContact CD2-CD2 4Å; L4-Y38 HydrophobicContact CD2-CG 4.41Å; L4-V43 HydrophobicContact CD1-CG1 3.97Å; L4-V43 HydrophobicContact CD2-CG1 4.43Å; L4-V43 HydrophobicContact CD2-CG2 3.92Å; L4-F72 HydrophobicContact CD2-CE2 4.17Å
5K96.3Very high95.7Very high121 Ų12166.4 Ų66.453%0.52632%0.323SS..PPolyproline II helixtrans-67.6160.3165.2-62.3178.2-175.6177.50108.8D7 E8 F9K5-D7 VanDerWaalsContact C-N 3.31Å; K5-D7 WeakPolarHBondContact CB-OD1 3.49Å; K5-D7 PolarHBondContact O-N 3.3Å; K5-E8 HydrophobicContact CB-CG 4.22Å; K5-E8 PolarHBondContact N-OE2 3.37Å; K5-E8 WeakPolarHBondContact O-CB 3.29Å; K5-E8 PolarHBondContact O-N 2.86Å; K5-F9 WeakPolarHBondContact O-CB 3.49Å; K5-F9 PolarHBondContact O-N 2.83Å
6K95.4Very high95.8Very high169 Ų16962.4 Ų62.474%0.73530%0.304SS*.Hα-helixtrans-53.7-47.5-178.4-173.6176.4179.7179.60112.6E8 F9 D10K6-E8 VanDerWaalsContact C-N 3.34Å; K6-E8 PolarHBondContact O-N 3.36Å; K6-F9 PolarHBondContact O-N 3.43Å; K6-D10 WeakPolarHBondContact O-CB 3.44Å; K6-D10 PolarHBondContact O-N 2.91Å
7D95.9Very high95.9Very high85 Ų8564.4 Ų64.446%0.45531%0.313SS..Hα-helixtrans-63.6-35.217860.8-46.2000113.6K5 K11K5-D7 VanDerWaalsContact C-N 3.31Å; K5-D7 WeakPolarHBondContact CB-OD1 3.49Å; K5-D7 PolarHBondContact O-N 3.3Å; D7-K11 VanDerWaalsContact O-CG 3.29Å; D7-K11 WeakPolarHBondContact O-CG 3.48Å; D7-K11 PolarHBondContact O-N 3.41Å
8E96.6Very high95.9Very high22 Ų2266.8 Ų66.810%0.10332%0.321CS..Hα-helixtrans-71.2-44.4174.6-64169.6159.900110.9R2 L4 K5 K6 K11 V12 F72R2-E8 IonicContact CZ-OE1 2.72Å; R2-E8 IonicContact CZ-OE2 3.75Å; R2-E8 IonicContact NH1-OE1 3.29Å; R2-E8 IonicContact NH1-OE2 3.86Å; R2-E8 PolarHBondContact NH1-OE2 3.04Å; R2-E8 VanDerWaalsContact NH2-CD 3.31Å; R2-E8 IonicContact NH2-OE1 4Å; R2-E8 PolarHBondContact NH2-OE1 3.42Å; R2-E8 IonicContact NH2-OE2 2.73Å; R2-E8 PolarHBondContact NH2-OE2 2.72Å; L4-E8 HydrophobicContact CB-CB 4.15Å; L4-E8 HydrophobicContact CD2-CB 3.84Å; K5-E8 HydrophobicContact CB-CG 4.22Å; K5-E8 PolarHBondContact N-OE2 3.37Å; K5-E8 WeakPolarHBondContact O-CB 3.29Å; K5-E8 PolarHBondContact O-N 2.86Å; K6-E8 VanDerWaalsContact C-N 3.34Å; K6-E8 PolarHBondContact O-N 3.36Å; E8-K11 PolarHBondContact O-N 3.27Å; E8-V12 WeakPolarHBondContact O-CG2 2.89Å; E8-V12 PolarHBondContact O-N 3.19Å; E8-F72 HydrophobicContact CB-CE2 4.08Å; E8-F72 HydrophobicContact CB-CZ 3.71Å; E8-F72 HydrophobicContact CG-CE2 4.37Å; E8-F72 HydrophobicContact CG-CZ 4.13Å
9F96.6Very high96Very high63 Ų6363.4 Ų63.428%0.27631%0.305SS..Hα-helixtrans-60.1-48.1178.1-174.7-92.2000111.2L4 K5 K6 K11 V12 V13 L27 F36L4-F9 HydrophobicContact CB-CB 4.06Å; L4-F9 HydrophobicContact CD1-CB 4.43Å; L4-F9 HydrophobicContact CD1-CD2 4.18Å; K5-F9 WeakPolarHBondContact O-CB 3.49Å; K5-F9 PolarHBondContact O-N 2.83Å; K6-F9 PolarHBondContact O-N 3.43Å; F9-K11 VanDerWaalsContact C-N 3.27Å; F9-K11 PolarHBondContact O-N 3.29Å; F9-V12 PolarHBondContact O-N 3.46Å; F9-V12 VanDerWaalsContact O-N 3.08Å; F9-V13 HydrophobicContact CD1-CG2 3.83Å; F9-V13 HydrophobicContact CE1-CG2 3.46Å; F9-V13 VanDerWaalsContact CE1-CG2 3.46Å; F9-V13 HydrophobicContact CE2-CG2 4.43Å; F9-V13 HydrophobicContact CG-CG2 4.46Å; F9-V13 HydrophobicContact CZ-CG2 3.79Å; F9-V13 WeakPolarHBondContact O-CG2 3.47Å; F9-V13 PolarHBondContact O-N 2.81Å; F9-L27 HydrophobicContact CZ-CD1 4.11Å; F9-F36 HydrophobicContact CD2-CD2 4.48Å; F9-F36 AromaticContact CE2-CD2 3.98Å; F9-F36 HydrophobicContact CE2-CD2 3.98Å
10D96.7Very high96Very high84 Ų8460.3 Ų60.345%0.44929%0.29SS..Hα-helixtrans-58.7-39.3178.6-66.2-19.8000111.5K6 A14K6-D10 WeakPolarHBondContact O-CB 3.44Å; K6-D10 PolarHBondContact O-N 2.91Å; D10-A14 WeakPolarHBondContact O-CB 3.32Å; D10-A14 PolarHBondContact O-N 3.36Å
11K97.2Very high95.9Very high88 Ų8865.9 Ų65.938%0.38331%0.313SS..Hα-helixtrans-67.3-38.6175.8-74.5172.5179.8178.80113.1D7 E8 F9 K15 F72 G76 F78D7-K11 VanDerWaalsContact O-CG 3.29Å; D7-K11 WeakPolarHBondContact O-CG 3.48Å; D7-K11 PolarHBondContact O-N 3.41Å; E8-K11 PolarHBondContact O-N 3.27Å; F9-K11 VanDerWaalsContact C-N 3.27Å; F9-K11 PolarHBondContact O-N 3.29Å; K11-K15 WeakPolarHBondContact O-CB 3.49Å; K11-K15 PolarHBondContact O-N 2.85Å; K11-K15 VanDerWaalsContact O-N 3.16Å; K11-F72 HydrophobicContact CB-CE1 4.09Å; K11-F72 HydrophobicContact CB-CZ 4.48Å; K11-F72 HydrophobicContact CD-CE1 3.95Å; K11-G76 WeakPolarHBondContact CD-O 3.31Å; K11-G76 PolarHBondContact NZ-O 3.16Å; K11-F78 HydrophobicContact CB-CB 4.43Å
12V97.4Very high96Very high0 Ų067 Ų670%032%0.32CS..Hα-helixtrans-65.7-50.7176.2172.40000109.6L4 E8 F9 A14 K15 L16 F36 V43 I69 F72 F78L4-V12 HydrophobicContact CD1-CG2 4.04Å; E8-V12 WeakPolarHBondContact O-CG2 2.89Å; E8-V12 PolarHBondContact O-N 3.19Å; F9-V12 PolarHBondContact O-N 3.46Å; F9-V12 VanDerWaalsContact O-N 3.08Å; V12-A14 PolarHBondContact O-N 3.34Å; V12-K15 PolarHBondContact O-N 3.06Å; V12-K15 VanDerWaalsContact O-N 3.13Å; V12-L16 HydrophobicContact CG1-CD1 3.94Å; V12-L16 HydrophobicContact CG1-CG 4.44Å; V12-L16 WeakPolarHBondContact O-CG 3.37Å; V12-L16 PolarHBondContact O-N 3.3Å; V12-F36 HydrophobicContact CG1-CD2 4.27Å; V12-F36 HydrophobicContact CG1-CE2 4.44Å; V12-F36 HydrophobicContact CG1-CG 4.41Å; V12-V43 HydrophobicContact CG1-CG1 4.49Å; V12-V43 HydrophobicContact CG2-CG1 4.21Å; V12-V43 HydrophobicContact CG2-CG2 3.95Å; V12-I69 HydrophobicContact CG1-CD1 3.78Å; V12-F72 HydrophobicContact CG2-CE2 4.23Å; V12-F72 HydrophobicContact CG2-CZ 3.92Å; V12-F78 HydrophobicContact CB-CD1 4.38Å; V12-F78 HydrophobicContact CB-CE1 4.23Å; V12-F78 HydrophobicContact CG1-CE1 4.06Å; V12-F78 HydrophobicContact CG1-CZ 4.27Å; V12-F78 HydrophobicContact CG2-CD1 4.01Å; V12-F78 HydrophobicContact CG2-CD2 3.96Å; V12-F78 HydrophobicContact CG2-CE1 3.94Å; V12-F78 HydrophobicContact CG2-CE2 3.92Å; V12-F78 HydrophobicContact CG2-CG 4.03Å; V12-F78 HydrophobicContact CG2-CZ 3.91Å
13V96.8Very high96Very high23 Ų2363.2 Ų63.214%0.13931%0.306CS..Hα-helixtrans-58.2-50.4177.9170.20000110.9F9 K15 L16 Q17 V23F9-V13 HydrophobicContact CD1-CG2 3.83Å; F9-V13 HydrophobicContact CE1-CG2 3.46Å; F9-V13 VanDerWaalsContact CE1-CG2 3.46Å; F9-V13 HydrophobicContact CE2-CG2 4.43Å; F9-V13 HydrophobicContact CG-CG2 4.46Å; F9-V13 HydrophobicContact CZ-CG2 3.79Å; F9-V13 WeakPolarHBondContact O-CG2 3.47Å; F9-V13 PolarHBondContact O-N 2.81Å; V13-K15 PolarHBondContact O-N 3.06Å; V13-K15 VanDerWaalsContact O-N 3.15Å; V13-L16 PolarHBondContact O-N 3.23Å; V13-L16 VanDerWaalsContact O-N 3.08Å; V13-Q17 HydrophobicContact CG1-CG 4.09Å; V13-Q17 WeakPolarHBondContact O-CB 3.44Å; V13-Q17 WeakPolarHBondContact O-CG 3.47Å; V13-Q17 PolarHBondContact O-N 3.44Å; V13-V23 HydrophobicContact CG1-CG2 4.08Å; V13-V23 HydrophobicContact CG2-CG1 4.37Å
14A96.3Very high95.9Very high52 Ų5262.5 Ų62.543%0.4330%0.302SS..Hα-helixtrans-60.2-28.817900000112.9D10 V12D10-A14 WeakPolarHBondContact O-CB 3.32Å; D10-A14 PolarHBondContact O-N 3.36Å; V12-A14 PolarHBondContact O-N 3.34Å
15K96.7Very high95.7Very high36 Ų3666.2 Ų66.216%0.15732%0.319CS..Hα-helixtrans-78.4-40.1175.2-170.367.5177.8177.70111.8K11 V12 V13 K18 Y19 F78 L80K11-K15 WeakPolarHBondContact O-CB 3.49Å; K11-K15 PolarHBondContact O-N 2.85Å; K11-K15 VanDerWaalsContact O-N 3.16Å; V12-K15 PolarHBondContact O-N 3.06Å; V12-K15 VanDerWaalsContact O-N 3.13Å; V13-K15 PolarHBondContact O-N 3.06Å; V13-K15 VanDerWaalsContact O-N 3.15Å; K15-K18 HydrophobicContact CD-CD 4.48Å; K15-K18 WeakPolarHBondContact O-CB 3.47Å; K15-K18 PolarHBondContact O-N 3.49Å; K15-Y19 WeakPolarHBondContact O-CD2 3.29Å; K15-F78 HydrophobicContact CB-CD1 3.83Å; K15-F78 HydrophobicContact CB-CE1 4.4Å; K15-F78 HydrophobicContact CG-CD1 4Å; K15-F78 HydrophobicContact CG-CE1 4.46Å; K15-L80 HydrophobicContact CG-CD1 3.74Å; K15-L80 HydrophobicContact CG-CG 3.73Å
16L97.3Very high95.5Very high3 Ų360.8 Ų60.82%0.01630%0.295CS..Hα-helixtrans-65.7-42176-68.5171.4000111.8V12 V13 K18 Y19 I20 V23 L26 F36 L80 L88V12-L16 HydrophobicContact CG1-CD1 3.94Å; V12-L16 HydrophobicContact CG1-CG 4.44Å; V12-L16 WeakPolarHBondContact O-CG 3.37Å; V12-L16 PolarHBondContact O-N 3.3Å; V13-L16 PolarHBondContact O-N 3.23Å; V13-L16 VanDerWaalsContact O-N 3.08Å; L16-K18 PolarHBondContact O-N 3.29Å; L16-Y19 PolarHBondContact O-N 3.05Å; L16-I20 HydrophobicContact CB-CD1 4.47Å; L16-I20 PolarHBondContact O-N 2.91Å; L16-I20 VanDerWaalsContact O-N 3.1Å; L16-V23 HydrophobicContact CB-CG2 3.89Å; L16-V23 HydrophobicContact CD1-CG1 3.9Å; L16-V23 HydrophobicContact CD1-CG2 4.4Å; L16-L26 HydrophobicContact CD1-CD1 4.42Å; L16-F36 HydrophobicContact CD1-CE1 4.27Å; L16-F36 HydrophobicContact CD1-CE2 3.94Å; L16-F36 HydrophobicContact CD1-CZ 3.53Å; L16-L80 HydrophobicContact CD2-CD1 4.4Å; L16-L80 HydrophobicContact CD2-CD2 3.71Å; L16-L80 HydrophobicContact CG-CD2 4.49Å; L16-L88 HydrophobicContact CD2-CD2 3.74Å
17Q96.3Very high95.3Very high96 Ų9653.5 Ų53.545%0.44927%0.265SS..THydrogen-bonded Turntrans-61.7-11.8178.7-75.6177.9-30.600114.2V13 Y19 I20 V23 M93V13-Q17 HydrophobicContact CG1-CG 4.09Å; V13-Q17 WeakPolarHBondContact O-CB 3.44Å; V13-Q17 WeakPolarHBondContact O-CG 3.47Å; V13-Q17 PolarHBondContact O-N 3.44Å; Q17-Y19 PolarHBondContact O-N 2.85Å; Q17-I20 WeakPolarHBondContact CA-O 3.48Å; Q17-V23 HydrophobicContact CG-CG2 3.8Å; Q17-M93 VanDerWaalsContact O-CE 3.29Å; Q17-M93 WeakPolarHBondContact O-CE 3.45Å
18K96.3Very high95Very high108 Ų10854.6 Ų54.647%0.4727%0.27SS..THydrogen-bonded Turntrans-70.7-20.4169.7-63.7-171.5177.6-167.20113K15 L16 G129K15-K18 HydrophobicContact CD-CD 4.48Å; K15-K18 WeakPolarHBondContact O-CB 3.47Å; K15-K18 PolarHBondContact O-N 3.49Å; L16-K18 PolarHBondContact O-N 3.29Å; K18-G129 WeakPolarHBondContact O-CA 3.34Å; K18-G129 PolarHBondContact O-N 2.66Å
19Y97.7Very high94.5Very high2 Ų257.9 Ų57.91%0.00828%0.282CS..THydrogen-bonded Turntrans-117-37.7-173.1-60.4-86000112.3K15 L16 Q17 L80 L88 A92 M93 G129 F142 G143K15-Y19 WeakPolarHBondContact O-CD2 3.29Å; L16-Y19 PolarHBondContact O-N 3.05Å; Q17-Y19 PolarHBondContact O-N 2.85Å; Y19-L80 HydrophobicContact CD2-CD1 3.9Å; Y19-L80 HydrophobicContact CE2-CD1 3.64Å; Y19-L88 HydrophobicContact CG-CD1 4.41Å; Y19-A92 WeakPolarHBondContact O-CA 3.48Å; Y19-M93 PolarHBondContact O-N 2.84Å; Y19-G129 VanDerWaalsContact CE1-CA 3.49Å; Y19-F142 HydrophobicContact CD1-CB 4.14Å; Y19-F142 HydrophobicContact CE1-CB 3.77Å; Y19-F142 AromaticContact CE1-CD2 3.89Å; Y19-F142 HydrophobicContact CE1-CD2 3.89Å; Y19-F142 HydrophobicContact CE1-CG 4.14Å; Y19-F142 AromaticContact CZ-CD2 3.84Å; Y19-G143 VanDerWaalsContact CE1-O 3.32Å; Y19-G143 WeakPolarHBondContact CE1-O 3.46Å
20I96.8Very high93.9Very high0 Ų061.7 Ų61.70%031%0.313CS..BIsolated β-bridgetrans-118.1152.8-178.167.8176.9000110.9L16 Q17 V23 L26 L88L16-I20 HydrophobicContact CB-CD1 4.47Å; L16-I20 PolarHBondContact O-N 2.91Å; L16-I20 VanDerWaalsContact O-N 3.1Å; Q17-I20 WeakPolarHBondContact CA-O 3.48Å; I20-V23 HydrophobicContact CD1-CG2 4.19Å; I20-V23 HydrophobicContact CG1-CG2 4.41Å; I20-L26 HydrophobicContact CD1-CD1 3.72Å; I20-L26 HydrophobicContact CD1-CG 4.08Å; I20-L88 HydrophobicContact CG2-CB 4.5Å; I20-L88 HydrophobicContact CG2-CD2 3.82Å
21K92.9Very high93.2Very high179 Ų17962.3 Ų62.378%0.77832%0.316SS*.SBendtrans-72.6-45.9-176.7-175.9-179.3177.3-173.20112.3M93K21-M93 HydrophobicContact CB-CG 4.11Å; K21-M93 HydrophobicContact CB-SD 4.08Å
22D92.9Very high92.6Very high74 Ų7460.2 Ų60.240%0.39631%0.309SS..  trans-134.1128.6-175.4-163.6-13.5000109.9D24 E25D22-D24 VanDerWaalsContact C-N 3.32Å; D22-D24 WeakPolarHBondContact OD1-CB 3.49Å; D22-D24 PolarHBondContact OD1-N 2.95Å; D22-E25 HydrophobicContact CB-CG 4.35Å
23V94.2Very high92.2Very high4 Ų466.6 Ų66.62%0.02434%0.337CS..SBendtrans-82.1-18.9178.6-1780000110.6V13 L16 Q17 I20 E25 L26 L27 F36V13-V23 HydrophobicContact CG1-CG2 4.08Å; V13-V23 HydrophobicContact CG2-CG1 4.37Å; L16-V23 HydrophobicContact CB-CG2 3.89Å; L16-V23 HydrophobicContact CD1-CG1 3.9Å; L16-V23 HydrophobicContact CD1-CG2 4.4Å; Q17-V23 HydrophobicContact CG-CG2 3.8Å; I20-V23 HydrophobicContact CD1-CG2 4.19Å; I20-V23 HydrophobicContact CG1-CG2 4.41Å; V23-E25 PolarHBondContact O-N 2.83Å; V23-L26 WeakPolarHBondContact O-CB 3.48Å; V23-L26 PolarHBondContact O-N 2.98Å; V23-L27 PolarHBondContact O-N 3.31Å; V23-F36 HydrophobicContact CG1-CE2 3.84Å; V23-F36 HydrophobicContact CG1-CZ 4.14Å
24D92.3Very high92.1Very high82 Ų8267.1 Ų67.144%0.43934%0.337SS..Hα-helixtrans-64.6-25.2178.4-73-17.7000112.2D22 L26 L27 N28D22-D24 VanDerWaalsContact C-N 3.32Å; D22-D24 WeakPolarHBondContact OD1-CB 3.49Å; D22-D24 PolarHBondContact OD1-N 2.95Å; D24-L26 PolarHBondContact O-N 3.1Å; D24-L27 PolarHBondContact O-N 2.88Å; D24-N28 WeakPolarHBondContact O-CB 3.38Å; D24-N28 PolarHBondContact O-N 2.59Å
25E90.4Very high92Very high100 Ų10066.6 Ų66.647%0.46733%0.327SS..Hα-helixtrans-58.1-29.6169.7-70.1-73.9172.300112.6D22 V23 Y91D22-E25 HydrophobicContact CB-CG 4.35Å; V23-E25 PolarHBondContact O-N 2.83Å; E25-Y91 HydrophobicContact CB-CD1 4.02Å; E25-Y91 HydrophobicContact CB-CE1 3.74Å; E25-Y91 HydrophobicContact CG-CD1 4.15Å; E25-Y91 HydrophobicContact CG-CE1 4.03Å
26L92.6Very high92Very high6 Ų664.9 Ų64.93%0.03132%0.319CS..Hα-helixtrans-82.6-34.8174.3-57.9-177.9000111.5L16 I20 V23 D24 Y34 F36 Y45 F87 Y91L16-L26 HydrophobicContact CD1-CD1 4.42Å; I20-L26 HydrophobicContact CD1-CD1 3.72Å; I20-L26 HydrophobicContact CD1-CG 4.08Å; V23-L26 WeakPolarHBondContact O-CB 3.48Å; V23-L26 PolarHBondContact O-N 2.98Å; D24-L26 PolarHBondContact O-N 3.1Å; L26-Y34 WeakPolarHBondContact O-CB 3.42Å; L26-F36 HydrophobicContact CD1-CZ 4.34Å; L26-Y45 HydrophobicContact CB-CE2 4.13Å; L26-Y45 WeakPolarHBondContact O-CE2 3.33Å; L26-Y45 PolarHBondContact O-OH 2.89Å; L26-F87 HydrophobicContact CD2-CB 4.01Å; L26-Y91 HydrophobicContact CD2-CD2 4.09Å; L26-Y91 HydrophobicContact CD2-CE2 3.91Å
27L92.3Very high92Very high17 Ų1765.6 Ų65.69%0.08932%0.322CS..Hα-helixtrans-84.4-37.2-172.5-60178.6000112.7F9 V23 D24 Y34 F36F9-L27 HydrophobicContact CZ-CD1 4.11Å; V23-L27 PolarHBondContact O-N 3.31Å; D24-L27 PolarHBondContact O-N 2.88Å; L27-Y34 PolarHBondContact O-N 2.77Å; L27-Y34 VanDerWaalsContact O-N 3.14Å; L27-F36 HydrophobicContact CD2-CD2 4Å; L27-F36 HydrophobicContact CD2-CE2 3.7Å; L27-F36 HydrophobicContact CD2-CZ 4.17Å; L27-F36 HydrophobicContact CG-CE2 4.4Å
28N88.7Confident92Very high108 Ų10862.7 Ų62.758%0.57831%0.307SS*.BIsolated β-bridgetrans-106.669.4-172.1-62.2-40000111D24D24-N28 WeakPolarHBondContact O-CB 3.38Å; D24-N28 PolarHBondContact O-N 2.59Å
29R86.8Confident91.9Very high90 Ų9057.8 Ų57.834%0.3429%0.286SS..  trans-89.4149.4174.9-62.8172.250.6151.17.9110.8D31 Y34 Y45R29-D31 WeakPolarHBondContact CB-OD1 3.48Å; R29-D31 IonicContact NE-OD1 3.97Å; R29-D31 PolarHBondContact NE-OD1 3.33Å; R29-D31 IonicContact NE-OD2 2.66Å; R29-D31 IonicContact NH2-OD1 3.52Å; R29-D31 IonicContact NH2-OD2 3.7Å; R29-D31 PolarHBondContact O-N 3.15Å; R29-Y34 HydrophobicContact CB-CD2 4.23Å; R29-Y34 HydrophobicContact CB-CE2 4.41Å; R29-Y34 HydrophobicContact CG-CD2 4.3Å; R29-Y45 WeakPolarHBondContact CD-OH 3.45Å
30P82.5Confident91.6Very high144 Ų14462.7 Ų62.794%0.93530%0.304SS*.SBendtrans-69.1-20.5-177.326-34000113.9
31D83.9Confident91.5Very high97 Ų9766.2 Ų66.252%0.51932%0.323SS..SBendtrans-83.1-45.8-176.758.1-33.8000113.3R29R29-D31 WeakPolarHBondContact CB-OD1 3.48Å; R29-D31 IonicContact NE-OD1 3.97Å; R29-D31 PolarHBondContact NE-OD1 3.33Å; R29-D31 IonicContact NE-OD2 2.66Å; R29-D31 IonicContact NH2-OD1 3.52Å; R29-D31 IonicContact NH2-OD2 3.7Å; R29-D31 PolarHBondContact O-N 3.15Å
32D82.7Confident91.6Very high44 Ų4459.6 Ų59.624%0.23529%0.293CS..SBendtrans-156.4163.2177.3-157.1-17.9000109.6Y34 R47 T49D32-Y34 HydrophobicContact CB-CE2 4.2Å; D32-Y34 VanDerWaalsContact O-CD2 3.29Å; D32-Y34 WeakPolarHBondContact O-CD2 3.42Å; D32-Y34 PolarHBondContact O-N 3.21Å; D32-R47 HydrophobicContact CB-CB 4.09Å; D32-R47 WeakPolarHBondContact OD2-CB 3.16Å; D32-T49 WeakPolarHBondContact OD2-CG2 3.34Å; D32-T49 PolarHBondContact OD2-OG1 2.77Å
33K89.1Confident91.8Very high134 Ų13456 Ų5658%0.58327%0.274SS*.BIsolated β-bridgetrans-79.8119.7172.2-174.4174.2-176.9174.20109.6S48K33-S48 WeakPolarHBondContact O-CB 3.41Å; K33-S48 PolarHBondContact O-N 2.88Å; K33-S48 PolarHBondContact O-OG 2.96Å
34Y94.8Very high91.9Very high33 Ų3355.9 Ų55.913%0.12927%0.273CS..EExtended strand (participates in β ladder)trans-97.2151.8175.2-76.7-109.4000110.9L26 L27 R29 D32 Y45 C46 R47L26-Y34 WeakPolarHBondContact O-CB 3.42Å; L27-Y34 PolarHBondContact O-N 2.77Å; L27-Y34 VanDerWaalsContact O-N 3.14Å; R29-Y34 HydrophobicContact CB-CD2 4.23Å; R29-Y34 HydrophobicContact CB-CE2 4.41Å; R29-Y34 HydrophobicContact CG-CD2 4.3Å; D32-Y34 HydrophobicContact CB-CE2 4.2Å; D32-Y34 VanDerWaalsContact O-CD2 3.29Å; D32-Y34 WeakPolarHBondContact O-CD2 3.42Å; D32-Y34 PolarHBondContact O-N 3.21Å; Y34-Y45 VanDerWaalsContact CB-CE2 3.46Å; Y34-Y45 HydrophobicContact CD1-CD1 4.36Å; Y34-Y45 HydrophobicContact CD1-CD2 4.37Å; Y34-Y45 AromaticContact CD1-CE1 3.74Å; Y34-Y45 HydrophobicContact CD1-CE1 3.74Å; Y34-Y45 AromaticContact CD1-CE2 3.75Å; Y34-Y45 HydrophobicContact CD1-CE2 3.75Å; Y34-Y45 AromaticContact CD1-CZ 3.4Å; Y34-Y45 HydrophobicContact CE1-CE1 4.19Å; Y34-Y45 AromaticContact CG-CE2 3.98Å; Y34-Y45 HydrophobicContact CG-CE2 3.98Å; Y34-Y45 AromaticContact CG-CZ 3.81Å; Y34-C46 WeakPolarHBondContact CA-O 3.48Å; Y34-C46 VanDerWaalsContact CD1-C 3.42Å; Y34-R47 HydrophobicContact CD1-CB 4.34Å; Y34-R47 HydrophobicContact CD2-CB 4.35Å; Y34-R47 HydrophobicContact CE1-CB 4.05Å; Y34-R47 HydrophobicContact CE2-CB 4.05Å; Y34-R47 HydrophobicContact CG-CB 4.48Å
35N95.3Very high92.1Very high41 Ų4152.1 Ų52.122%0.21925%0.253CS..EExtended strand (participates in β ladder)trans-150.1166.4173.7-157.45.2000111.5Y37 C46N35-Y37 HydrophobicContact CB-CE2 3.76Å; N35-Y37 WeakPolarHBondContact O-CD2 3.39Å; N35-C46 PolarHBondContact N-O 3.34Å; N35-C46 PolarHBondContact O-N 3.11Å
36F97.1Very high92.3Very high1 Ų147.6 Ų47.60%0.00423%0.232CC..EExtended strand (participates in β ladder)trans-96.3130.7173-57.3-60000111L4 F9 V12 L16 V23 L26 L27 V43 F44 Y45 I69L4-F36 HydrophobicContact CD1-CB 3.51Å; L4-F36 HydrophobicContact CG-CB 4.46Å; F9-F36 HydrophobicContact CD2-CD2 4.48Å; F9-F36 AromaticContact CE2-CD2 3.98Å; F9-F36 HydrophobicContact CE2-CD2 3.98Å; V12-F36 HydrophobicContact CG1-CD2 4.27Å; V12-F36 HydrophobicContact CG1-CE2 4.44Å; V12-F36 HydrophobicContact CG1-CG 4.41Å; L16-F36 HydrophobicContact CD1-CE1 4.27Å; L16-F36 HydrophobicContact CD1-CE2 3.94Å; L16-F36 HydrophobicContact CD1-CZ 3.53Å; V23-F36 HydrophobicContact CG1-CE2 3.84Å; V23-F36 HydrophobicContact CG1-CZ 4.14Å; L26-F36 HydrophobicContact CD1-CZ 4.34Å; L27-F36 HydrophobicContact CD2-CD2 4Å; L27-F36 HydrophobicContact CD2-CE2 3.7Å; L27-F36 HydrophobicContact CD2-CZ 4.17Å; L27-F36 HydrophobicContact CG-CE2 4.4Å; F36-V43 HydrophobicContact CB-CG1 3.85Å; F36-V43 HydrophobicContact CD1-CG1 4.39Å; F36-V43 HydrophobicContact CG-CG1 4.39Å; F36-F44 CarbonylContact C-O 3.54Å; F36-F44 WeakPolarHBondContact CA-O 3.46Å; F36-Y45 AromaticContact CD1-CD2 3.8Å; F36-Y45 HydrophobicContact CD1-CD2 3.8Å; F36-Y45 HydrophobicContact CD1-CG 4.29Å; F36-Y45 AromaticContact CE1-CD2 3.42Å; F36-Y45 HydrophobicContact CE1-CD2 3.42Å; F36-Y45 VanDerWaalsContact CE1-CD2 3.42Å; F36-Y45 HydrophobicContact CE1-CE2 4.24Å; F36-Y45 AromaticContact CE1-CG 3.95Å; F36-Y45 HydrophobicContact CE1-CG 3.95Å; F36-Y45 HydrophobicContact CZ-CD2 4.2Å; F36-I69 HydrophobicContact CD1-CD1 3.49Å; F36-I69 VanDerWaalsContact CD1-CD1 3.49Å; F36-I69 HydrophobicContact CD1-CG1 4.36Å; F36-I69 HydrophobicContact CE1-CD1 3.48Å; F36-I69 VanDerWaalsContact CE1-CD1 3.48Å; F36-I69 HydrophobicContact CG-CD1 4.36Å; F36-I69 HydrophobicContact CZ-CD1 4.34Å
37Y96.8Very high92.4Very high17 Ų1753.2 Ų53.27%0.06725%0.253CS..EExtended strand (participates in β ladder)trans-125.5141.7-177.1-61.8-83.8000111.3M1 D3 N35 V43 F44 C46 A51 F65M1-Y37 HydrophobicContact CE-CD1 4.34Å; M1-Y37 HydrophobicContact CG-CD1 4.34Å; M1-Y37 HydrophobicContact CG-CG 4.29Å; M1-Y37 HydrophobicContact SD-CD1 3.49Å; M1-Y37 WeakPolarHBondContact SD-CD1 3.41Å; M1-Y37 HydrophobicContact SD-CE1 4.19Å; M1-Y37 HydrophobicContact SD-CG 4.01Å; D3-Y37 VanDerWaalsContact OD1-CE1 3.29Å; D3-Y37 WeakPolarHBondContact OD1-CE1 3.5Å; N35-Y37 HydrophobicContact CB-CE2 3.76Å; N35-Y37 WeakPolarHBondContact O-CD2 3.39Å; Y37-V43 CarbonylContact O-C 3.59Å; Y37-V43 WeakPolarHBondContact O-CA 3.39Å; Y37-F44 PolarHBondContact N-O 3.08Å; Y37-F44 PolarHBondContact O-N 2.88Å; Y37-C46 WeakPolarHBondContact CD2-SG 3.2Å; Y37-C46 VanDerWaalsContact CE2-SG 3.57Å; Y37-A51 HydrophobicContact CD1-CB 4.36Å; Y37-A51 HydrophobicContact CD2-CB 4.15Å; Y37-A51 HydrophobicContact CE1-CB 3.77Å; Y37-A51 HydrophobicContact CE2-CB 3.53Å; Y37-A51 WeakPolarHBondContact OH-CB 3.49Å; Y37-F65 HydrophobicContact CD2-CE2 4.43Å; Y37-F65 HydrophobicContact CG-CE2 4.35Å
38Y95.6Very high92.4Very high36 Ų3653.7 Ų53.714%0.14126%0.258CS..EExtended strand (participates in β ladder)trans-91132.9177.6-172.7-84.7000111.7M1 R2 L4 D41 R42 F72M1-Y38 VanDerWaalsContact CA-O 3.32Å; M1-Y38 WeakPolarHBondContact CA-O 3.03Å; R2-Y38 HydrophobicContact CG-CD1 4.48Å; R2-Y38 PolarHBondContact N-O 2.73Å; R2-Y38 PolarHBondContact O-N 3.15Å; L4-Y38 HydrophobicContact CD2-CD2 4Å; L4-Y38 HydrophobicContact CD2-CG 4.41Å; Y38-D41 WeakPolarHBondContact OH-CA 3.37Å; Y38-D41 PolarHBondContact OH-OD1 3.48Å; Y38-R42 WeakPolarHBondContact CA-O 3.41Å; Y38-F72 HydrophobicContact CD2-CD2 4.19Å; Y38-F72 HydrophobicContact CD2-CE2 4.34Å; Y38-F72 AromaticContact CE2-CD2 3.88Å; Y38-F72 HydrophobicContact CE2-CD2 3.88Å; Y38-F72 HydrophobicContact CE2-CE2 4.42Å
39H94.9Very high92.6Very high4 Ų451.1 Ų51.12%0.01925%0.246CC..EExtended strand (participates in β ladder)trans-154.3123167.6-176.870.7000111.6M1 D41 R42 F44 K59 L62 F65M1-H39 PolarHBondContact N-ND1 2.89Å; H39-D41 PolarHBondContact O-N 3.14Å; H39-R42 PolarHBondContact N-O 3.06Å; H39-R42 WeakPolarHBondContact O-CB 3.46Å; H39-R42 PolarHBondContact O-N 3.37Å; H39-F44 HydrophobicContact CB-CD2 4.08Å; H39-F44 HydrophobicContact CB-CE2 3.91Å; H39-K59 PolarHBondContact CE1-O 3.46Å; H39-L62 PolarHBondContact CE1-O 3.3Å; H39-L62 PolarHBondContact NE2-O 2.85Å; H39-F65 HydrophobicContact CB-CE1 3.66Å; H39-F65 HydrophobicContact CB-CZ 4.05Å
40R91.8Very high92.9Very high105 Ų10549.7 Ų49.740%0.39625%0.245SC..THydrogen-bonded Turntrans48.253.3178.6-59.9-178.3-176.4-175.42.8113.1R42 K59 K60R40-R42 PolarHBondContact O-N 3.2Å; R40-K59 PolarHBondContact NH2-O 3.32Å; R40-K60 VanDerWaalsContact NH2-C 3.28Å; R40-K60 PolarHBondContact NH2-O 2.93Å
41D93.7Very high93.5Very high74 Ų7443 Ų4340%0.39620%0.202SC..THydrogen-bonded Turntrans66.52.1179.3-45.5-28.5000114.7Y38 H39 R71 F72Y38-D41 WeakPolarHBondContact OH-CA 3.37Å; Y38-D41 PolarHBondContact OH-OD1 3.48Å; H39-D41 PolarHBondContact O-N 3.14Å; D41-R71 CarbonylContact O-C 3.55Å; D41-R71 WeakPolarHBondContact O-CA 3.06Å; D41-R71 WeakPolarHBondContact O-CB 3.27Å; D41-F72 PolarHBondContact O-N 3.2Å
42R95.1Very high93.9Very high40 Ų4045.8 Ų45.815%0.15121%0.209CC..EExtended strand (participates in β ladder)trans-101.4151.3175.3-62.4162.2-175.7-106.39.9110.2Y38 H39 R40 F44 G70 R71 T177 I178 V179Y38-R42 WeakPolarHBondContact CA-O 3.41Å; H39-R42 PolarHBondContact N-O 3.06Å; H39-R42 WeakPolarHBondContact O-CB 3.46Å; H39-R42 PolarHBondContact O-N 3.37Å; R40-R42 PolarHBondContact O-N 3.2Å; R42-F44 HydrophobicContact CB-CD2 4.26Å; R42-F44 HydrophobicContact CB-CE2 3.58Å; R42-F44 HydrophobicContact CB-CZ 4.02Å; R42-G70 WeakPolarHBondContact CA-O 3.43Å; R42-R71 HydrophobicContact CG-CB 4.25Å; R42-T177 PolarHBondContact NH1-O 3.11Å; R42-I178 PolarHBondContact NH1-O 3.01Å; R42-V179 PolarHBondContact NH1-O 2.9Å; R42-V179 PolarHBondContact NH1-OXT 3.35Å; R42-V179 PolarHBondContact NH2-O 3.26Å
43V96.7Very high94.4Very high0 Ų049.9 Ų49.90%023%0.227CC..EExtended strand (participates in β ladder)trans-111.1120.8174.7-177.70000107.9L4 V12 F36 Y37 C68 I69 G70 F72 F78L4-V43 HydrophobicContact CD1-CG1 3.97Å; L4-V43 HydrophobicContact CD2-CG1 4.43Å; L4-V43 HydrophobicContact CD2-CG2 3.92Å; V12-V43 HydrophobicContact CG1-CG1 4.49Å; V12-V43 HydrophobicContact CG2-CG1 4.21Å; V12-V43 HydrophobicContact CG2-CG2 3.95Å; F36-V43 HydrophobicContact CB-CG1 3.85Å; F36-V43 HydrophobicContact CD1-CG1 4.39Å; F36-V43 HydrophobicContact CG-CG1 4.39Å; Y37-V43 CarbonylContact O-C 3.59Å; Y37-V43 WeakPolarHBondContact O-CA 3.39Å; V43-C68 CarbonylContact O-C 3.45Å; V43-I69 HydrophobicContact CB-CD1 4.4Å; V43-I69 HydrophobicContact CB-CG1 4.03Å; V43-I69 HydrophobicContact CG1-CD1 3.81Å; V43-I69 HydrophobicContact CG1-CG1 3.83Å; V43-I69 VanDerWaalsContact O-CG1 3.27Å; V43-I69 WeakPolarHBondContact O-CG1 3.37Å; V43-I69 PolarHBondContact O-N 3.08Å; V43-G70 PolarHBondContact N-O 3.43Å; V43-F72 HydrophobicContact CG2-CD2 3.9Å; V43-F72 HydrophobicContact CG2-CE2 3.45Å; V43-F72 VanDerWaalsContact CG2-CE2 3.45Å; V43-F72 HydrophobicContact CG2-CZ 4.46Å; V43-F78 HydrophobicContact CB-CE2 3.79Å; V43-F78 HydrophobicContact CB-CZ 4.17Å; V43-F78 HydrophobicContact CG2-CD2 4.09Å; V43-F78 HydrophobicContact CG2-CE2 3.46Å; V43-F78 VanDerWaalsContact CG2-CE2 3.46Å; V43-F78 HydrophobicContact CG2-CZ 4.23Å
44F96.7Very high94.6Very high0 Ų043.8 Ų43.80%020%0.201CC..EExtended strand (participates in β ladder)trans-106.6136.1179.7-67.7-88000109.8F36 Y37 H39 R42 S64 F65 T67 C68F36-F44 CarbonylContact C-O 3.54Å; F36-F44 WeakPolarHBondContact CA-O 3.46Å; Y37-F44 PolarHBondContact N-O 3.08Å; Y37-F44 PolarHBondContact O-N 2.88Å; H39-F44 HydrophobicContact CB-CD2 4.08Å; H39-F44 HydrophobicContact CB-CE2 3.91Å; R42-F44 HydrophobicContact CB-CD2 4.26Å; R42-F44 HydrophobicContact CB-CE2 3.58Å; R42-F44 HydrophobicContact CB-CZ 4.02Å; F44-S64 VanDerWaalsContact CE1-OG 3.31Å; F44-S64 WeakPolarHBondContact CE1-OG 3.31Å; F44-F65 HydrophobicContact CB-CD2 4.05Å; F44-F65 HydrophobicContact CB-CE1 4.41Å; F44-F65 HydrophobicContact CB-CE2 3.5Å; F44-F65 VanDerWaalsContact CB-CE2 3.5Å; F44-F65 HydrophobicContact CB-CZ 3.68Å; F44-F65 WeakPolarHBondContact CB-O 3.29Å; F44-F65 WeakPolarHBondContact CD1-O 2.99Å; F44-F65 HydrophobicContact CD2-CD1 4.42Å; F44-F65 AromaticContact CD2-CE1 3.68Å; F44-F65 HydrophobicContact CD2-CE1 3.68Å; F44-F65 HydrophobicContact CD2-CE2 4.28Å; F44-F65 AromaticContact CD2-CZ 3.58Å; F44-F65 HydrophobicContact CD2-CZ 3.58Å; F44-F65 HydrophobicContact CE2-CE1 4.09Å; F44-F65 HydrophobicContact CE2-CZ 4.42Å; F44-F65 HydrophobicContact CG-CD1 4.43Å; F44-F65 HydrophobicContact CG-CD2 4.4Å; F44-F65 HydrophobicContact CG-CE1 4.02Å; F44-F65 AromaticContact CG-CE2 3.99Å; F44-F65 HydrophobicContact CG-CE2 3.99Å; F44-F65 AromaticContact CG-CZ 3.76Å; F44-F65 HydrophobicContact CG-CZ 3.76Å; F44-F65 WeakPolarHBondContact CG-O 3.18Å; F44-T67 CarbonylContact C-O 3.46Å; F44-T67 WeakPolarHBondContact CA-O 3.47Å; F44-C68 HydrophobicContact CD1-CB 3.93Å; F44-C68 HydrophobicContact CE1-CB 3.66Å; F44-C68 HydrophobicContact CZ-CB 4.33Å
45Y96.7Very high94.5Very high4 Ų445.4 Ų45.42%0.01622%0.221CC..EExtended strand (participates in β ladder)trans-102121.6172173.4-113.6000108.8L26 R29 Y34 F36 T67 I69 F87L26-Y45 HydrophobicContact CB-CE2 4.13Å; L26-Y45 WeakPolarHBondContact O-CE2 3.33Å; L26-Y45 PolarHBondContact O-OH 2.89Å; R29-Y45 WeakPolarHBondContact CD-OH 3.45Å; Y34-Y45 VanDerWaalsContact CB-CE2 3.46Å; Y34-Y45 HydrophobicContact CD1-CD1 4.36Å; Y34-Y45 HydrophobicContact CD1-CD2 4.37Å; Y34-Y45 AromaticContact CD1-CE1 3.74Å; Y34-Y45 HydrophobicContact CD1-CE1 3.74Å; Y34-Y45 AromaticContact CD1-CE2 3.75Å; Y34-Y45 HydrophobicContact CD1-CE2 3.75Å; Y34-Y45 AromaticContact CD1-CZ 3.4Å; Y34-Y45 HydrophobicContact CE1-CE1 4.19Å; Y34-Y45 AromaticContact CG-CE2 3.98Å; Y34-Y45 HydrophobicContact CG-CE2 3.98Å; Y34-Y45 AromaticContact CG-CZ 3.81Å; F36-Y45 AromaticContact CD1-CD2 3.8Å; F36-Y45 HydrophobicContact CD1-CD2 3.8Å; F36-Y45 HydrophobicContact CD1-CG 4.29Å; F36-Y45 AromaticContact CE1-CD2 3.42Å; F36-Y45 HydrophobicContact CE1-CD2 3.42Å; F36-Y45 VanDerWaalsContact CE1-CD2 3.42Å; F36-Y45 HydrophobicContact CE1-CE2 4.24Å; F36-Y45 AromaticContact CE1-CG 3.95Å; F36-Y45 HydrophobicContact CE1-CG 3.95Å; F36-Y45 HydrophobicContact CZ-CD2 4.2Å; Y45-T67 PolarHBondContact N-O 2.87Å; Y45-T67 PolarHBondContact O-N 3.29Å; Y45-I69 HydrophobicContact CG-CG2 4.5Å; Y45-F87 HydrophobicContact CD1-CD1 4.15Å; Y45-F87 HydrophobicContact CD1-CD2 4.05Å; Y45-F87 AromaticContact CD1-CE1 3.9Å; Y45-F87 HydrophobicContact CD1-CE1 3.9Å; Y45-F87 AromaticContact CD1-CE2 3.77Å; Y45-F87 HydrophobicContact CD1-CE2 3.77Å; Y45-F87 HydrophobicContact CD1-CG 4.22Å; Y45-F87 AromaticContact CD1-CZ 3.69Å; Y45-F87 HydrophobicContact CD1-CZ 3.69Å; Y45-F87 AromaticContact CE1-CD1 3.68Å; Y45-F87 HydrophobicContact CE1-CD1 3.68Å; Y45-F87 HydrophobicContact CE1-CD2 4.38Å; Y45-F87 AromaticContact CE1-CE1 3.57Å; Y45-F87 HydrophobicContact CE1-CE1 3.57Å; Y45-F87 HydrophobicContact CE1-CE2 4.27Å; Y45-F87 HydrophobicContact CE1-CG 4.1Å; Y45-F87 AromaticContact CE1-CZ 3.89Å; Y45-F87 HydrophobicContact CE1-CZ 3.89Å
46C95.2Very high94.4Very high4 Ų448.2 Ų48.23%0.02724%0.244CC..EExtended strand (participates in β ladder)trans-157.7163.8176.866.60000112.8Y34 N35 Y37 L50Y34-C46 WeakPolarHBondContact CA-O 3.48Å; Y34-C46 VanDerWaalsContact CD1-C 3.42Å; N35-C46 PolarHBondContact N-O 3.34Å; N35-C46 PolarHBondContact O-N 3.11Å; Y37-C46 WeakPolarHBondContact CD2-SG 3.2Å; Y37-C46 VanDerWaalsContact CE2-SG 3.57Å; C46-L50 HydrophobicContact CB-CB 4.45Å; C46-L50 HydrophobicContact CB-CD2 3.96Å
47R94.7Very high94.3Very high125 Ų12551.9 Ų51.947%0.47226%0.263SS..EExtended strand (participates in β ladder)trans-65.1146.9170.162.8179.7-175.4-174.9-0.8111.7D32 Y34 T49 L50 A51D32-R47 HydrophobicContact CB-CB 4.09Å; D32-R47 WeakPolarHBondContact OD2-CB 3.16Å; Y34-R47 HydrophobicContact CD1-CB 4.34Å; Y34-R47 HydrophobicContact CD2-CB 4.35Å; Y34-R47 HydrophobicContact CE1-CB 4.05Å; Y34-R47 HydrophobicContact CE2-CB 4.05Å; Y34-R47 HydrophobicContact CG-CB 4.48Å; R47-T49 WeakPolarHBondContact CD-OG1 3.42Å; R47-T49 VanDerWaalsContact CG-OG1 3.31Å; R47-T49 WeakPolarHBondContact CG-OG1 3.29Å; R47-T49 PolarHBondContact NE-OG1 3.01Å; R47-T49 PolarHBondContact O-N 3.13Å; R47-L50 HydrophobicContact CG-CB 3.81Å; R47-L50 PolarHBondContact O-N 2.81Å; R47-A51 PolarHBondContact O-N 2.83Å; R47-A51 VanDerWaalsContact O-N 3.15Å
48S91.9Very high94.1Very high27 Ų2758.2 Ų58.219%0.18929%0.291CS..Hα-helixtrans-59.8-32.8-176.2-60.70000113.1K33 A51 K52K33-S48 WeakPolarHBondContact O-CB 3.41Å; K33-S48 PolarHBondContact O-N 2.88Å; K33-S48 PolarHBondContact O-OG 2.96Å; S48-A51 WeakPolarHBondContact O-CB 3.35Å; S48-A51 PolarHBondContact O-N 3.49Å; S48-K52 WeakPolarHBondContact O-CG 3.38Å; S48-K52 PolarHBondContact O-N 2.86Å; S48-K52 VanDerWaalsContact O-N 3.11Å
49T92.3Very high94Very high54 Ų5463.1 Ų63.133%0.33131%0.313SS..Hα-helixtrans-62-44.6174.648.50000112.2D32 R47 A51 K52 H53D32-T49 WeakPolarHBondContact OD2-CG2 3.34Å; D32-T49 PolarHBondContact OD2-OG1 2.77Å; R47-T49 WeakPolarHBondContact CD-OG1 3.42Å; R47-T49 VanDerWaalsContact CG-OG1 3.31Å; R47-T49 WeakPolarHBondContact CG-OG1 3.29Å; R47-T49 PolarHBondContact NE-OG1 3.01Å; R47-T49 PolarHBondContact O-N 3.13Å; T49-A51 VanDerWaalsContact C-N 3.33Å; T49-A51 PolarHBondContact O-N 3.16Å; T49-K52 PolarHBondContact O-N 2.84Å; T49-H53 PolarHBondContact O-CD2 2.75Å; T49-H53 PolarHBondContact O-N 3.35Å
50L94Very high93.9Very high59 Ų5969.9 Ų69.931%0.30934%0.342SS..Hα-helixtrans-65.9-37.8176-176.960.7000111.5C46 R47 K52 H53 A54C46-L50 HydrophobicContact CB-CB 4.45Å; C46-L50 HydrophobicContact CB-CD2 3.96Å; R47-L50 HydrophobicContact CG-CB 3.81Å; R47-L50 PolarHBondContact O-N 2.81Å; L50-K52 VanDerWaalsContact C-N 3.32Å; L50-K52 PolarHBondContact O-N 3.42Å; L50-H53 PolarHBondContact O-N 2.84Å; L50-A54 PolarHBondContact O-N 3.05Å
51A93.9Very high94Very high4 Ų471 Ų713%0.03335%0.352CS..Hα-helixtrans-60.4-41.1175.900000111.9M1 Y37 R47 S48 T49 H53 A54 A55M1-A51 HydrophobicContact CE-CB 3.73Å; M1-A51 WeakPolarHBondContact CE-O 3.47Å; Y37-A51 HydrophobicContact CD1-CB 4.36Å; Y37-A51 HydrophobicContact CD2-CB 4.15Å; Y37-A51 HydrophobicContact CE1-CB 3.77Å; Y37-A51 HydrophobicContact CE2-CB 3.53Å; Y37-A51 WeakPolarHBondContact OH-CB 3.49Å; R47-A51 PolarHBondContact O-N 2.83Å; R47-A51 VanDerWaalsContact O-N 3.15Å; S48-A51 WeakPolarHBondContact O-CB 3.35Å; S48-A51 PolarHBondContact O-N 3.49Å; T49-A51 VanDerWaalsContact C-N 3.33Å; T49-A51 PolarHBondContact O-N 3.16Å; A51-H53 PolarHBondContact O-N 2.78Å; A51-A54 PolarHBondContact O-N 3.39Å; A51-A55 WeakPolarHBondContact O-CB 3.4Å; A51-A55 PolarHBondContact O-N 2.92Å
52K92.5Very high94Very high156 Ų15667.8 Ų67.868%0.67833%0.334SS*.Hα-helixtrans-60.1-42.7175.6-69.8175.7-176179.30112.4S48 T49 L50 A55 S56S48-K52 WeakPolarHBondContact O-CG 3.38Å; S48-K52 PolarHBondContact O-N 2.86Å; S48-K52 VanDerWaalsContact O-N 3.11Å; T49-K52 PolarHBondContact O-N 2.84Å; L50-K52 VanDerWaalsContact C-N 3.32Å; L50-K52 PolarHBondContact O-N 3.42Å; K52-A55 WeakPolarHBondContact O-CB 3.33Å; K52-A55 PolarHBondContact O-N 3.26Å; K52-S56 PolarHBondContact O-N 2.83Å
53H93.3Very high93.7Very high130 Ų13072.1 Ų72.160%0.60236%0.36SS*.Hα-helixtrans-66.8-39.6174.4-65.4-62.5000112.3T49 L50 A51 A55 S56T49-H53 PolarHBondContact O-CD2 2.75Å; T49-H53 PolarHBondContact O-N 3.35Å; L50-H53 PolarHBondContact O-N 2.84Å; A51-H53 PolarHBondContact O-N 2.78Å; H53-A55 PolarHBondContact O-N 3.25Å; H53-S56 PolarHBondContact O-N 3.07Å; H53-S56 PolarHBondContact O-OG 3.37Å
54A94.3Very high93.5Very high5 Ų574.1 Ų74.14%0.04137%0.374CS..Hα-helixtrans-64.4-31.7175.100000112.1M1 L50 A51 S56 I57 L62 F65M1-A54 HydrophobicContact CE-CB 4.19Å; L50-A54 PolarHBondContact O-N 3.05Å; A51-A54 PolarHBondContact O-N 3.39Å; A54-S56 VanDerWaalsContact C-N 3.32Å; A54-S56 PolarHBondContact O-N 3.14Å; A54-I57 PolarHBondContact O-N 3.33Å; A54-L62 HydrophobicContact CB-CD1 4.16Å; A54-L62 HydrophobicContact CB-CD2 4.17Å; A54-F65 HydrophobicContact CB-CB 4Å; A54-F65 HydrophobicContact CB-CD1 4.29Å; A54-F65 HydrophobicContact CB-CD2 4.18Å; A54-F65 HydrophobicContact CB-CG 3.88Å
55A92.1Very high93.4Very high67 Ų6774.8 Ų74.855%0.55438%0.377SS*.Hα-helixtrans-69.4-24.6178.200000113.6M1 A51 K52 H53 I57M1-A55 HydrophobicContact CE-CB 3.95Å; A51-A55 WeakPolarHBondContact O-CB 3.4Å; A51-A55 PolarHBondContact O-N 2.92Å; K52-A55 WeakPolarHBondContact O-CB 3.33Å; K52-A55 PolarHBondContact O-N 3.26Å; H53-A55 PolarHBondContact O-N 3.25Å; A55-I57 PolarHBondContact O-N 2.82Å
56S93.6Very high93.3Very high101 Ų10176.4 Ų76.471%0.70640%0.395SS*.THydrogen-bonded Turntrans-73.7-12.7174.469.50000112.9K52 H53 A54K52-S56 PolarHBondContact O-N 2.83Å; H53-S56 PolarHBondContact O-N 3.07Å; H53-S56 PolarHBondContact O-OG 3.37Å; A54-S56 VanDerWaalsContact C-N 3.32Å; A54-S56 PolarHBondContact O-N 3.14Å
57I94.8Very high93.3Very high77 Ų7778.3 Ų78.340%0.39541%0.406SS..SBendtrans-95.2127.2177.9-55176.6000109.5A54 A55 H61 L62A54-I57 PolarHBondContact O-N 3.33Å; A55-I57 PolarHBondContact O-N 2.82Å; I57-H61 HydrophobicContact CG2-CB 3.89Å; I57-L62 HydrophobicContact CB-CB 4.28Å; I57-L62 HydrophobicContact CB-CD1 4.32Å; I57-L62 HydrophobicContact CD1-CD1 4.15Å; I57-L62 HydrophobicContact CG2-CB 3.88Å; I57-L62 HydrophobicContact CG2-CD1 4.47Å
58K93.2Very high93.3Very high150 Ų15072.7 Ų72.765%0.65239%0.386SS*.  trans-57.7141.3176.8-64.8-174.6-175.5-176.90110.7K60 H61 L62K58-K60 HydrophobicContact CB-CG 4.37Å; K58-K60 PolarHBondContact O-N 2.92Å; K58-H61 PolarHBondContact O-N 3.46Å; K58-L62 PolarHBondContact O-N 2.68Å; K58-L62 VanDerWaalsContact O-N 3.1Å
59K91.9Very high93.5Very high139 Ų13971.6 Ų71.660%0.60438%0.378SS*.THydrogen-bonded Turntrans-47.3-35-178.3-175.9-176.1177.2-175.70114.5H39 R40H39-K59 PolarHBondContact CE1-O 3.46Å; R40-K59 PolarHBondContact NH2-O 3.32Å
60K93Very high93.7Very high146 Ų14669 Ų6964%0.63536%0.362SS*.THydrogen-bonded Turntrans-69.7-29.9179.263.7171.6-177.7172.10113.9R40 K58R40-K60 VanDerWaalsContact NH2-C 3.28Å; R40-K60 PolarHBondContact NH2-O 2.93Å; K58-K60 HydrophobicContact CB-CG 4.37Å; K58-K60 PolarHBondContact O-N 2.92Å
61H94.8Very high93.8Very high128 Ų12870.9 Ų70.959%0.59337%0.365SS*.THydrogen-bonded Turntrans-100.2-17.6-174.8-62.4-36.2000113.2I57 K58 L63I57-H61 HydrophobicContact CG2-CB 3.89Å; K58-H61 PolarHBondContact O-N 3.46Å; H61-L63 PolarHBondContact O-N 3.1Å
62L93.8Very high93.9Very high7 Ų771.1 Ų71.14%0.03737%0.366CS..  trans-78.6112.3173.5-175.166.2000109.8M1 H39 A54 I57 K58 F65M1-L62 HydrophobicContact CB-CD2 3.89Å; H39-L62 PolarHBondContact CE1-O 3.3Å; H39-L62 PolarHBondContact NE2-O 2.85Å; A54-L62 HydrophobicContact CB-CD1 4.16Å; A54-L62 HydrophobicContact CB-CD2 4.17Å; I57-L62 HydrophobicContact CB-CB 4.28Å; I57-L62 HydrophobicContact CB-CD1 4.32Å; I57-L62 HydrophobicContact CD1-CD1 4.15Å; I57-L62 HydrophobicContact CG2-CB 3.88Å; I57-L62 HydrophobicContact CG2-CD1 4.47Å; K58-L62 PolarHBondContact O-N 2.68Å; K58-L62 VanDerWaalsContact O-N 3.1Å; L62-F65 HydrophobicContact CD1-CD1 4.13Å; L62-F65 HydrophobicContact CD2-CD1 3.67Å; L62-F65 HydrophobicContact CD2-CE1 3.83Å; L62-F65 HydrophobicContact CG-CD1 4Å
63L89.2Confident94Very high131 Ų13165.4 Ų65.469%0.68635%0.345SS*.  trans-85-59.3178.1-176.165.4000111.4H61H61-L63 PolarHBondContact O-N 3.1Å
64S91.9Very high93.9Very high43 Ų4369.7 Ų69.730%0.30136%0.362SS..  trans-149.3160.1-177.2-177.80000110F44F44-S64 VanDerWaalsContact CE1-OG 3.31Å; F44-S64 WeakPolarHBondContact CE1-OG 3.31Å
65F94.1Very high93.8Very high14 Ų1474.9 Ų74.96%0.06139%0.393CS..  trans-159.6136.7174.757.9-82.1000109.8M1 Y37 H39 F44 A54 L62M1-F65 HydrophobicContact CB-CE1 3.94Å; M1-F65 HydrophobicContact CB-CZ 3.84Å; M1-F65 HydrophobicContact CG-CE1 3.9Å; M1-F65 HydrophobicContact CG-CE2 3.74Å; M1-F65 HydrophobicContact CG-CZ 3.27Å; Y37-F65 HydrophobicContact CD2-CE2 4.43Å; Y37-F65 HydrophobicContact CG-CE2 4.35Å; H39-F65 HydrophobicContact CB-CE1 3.66Å; H39-F65 HydrophobicContact CB-CZ 4.05Å; F44-F65 HydrophobicContact CB-CD2 4.05Å; F44-F65 HydrophobicContact CB-CE1 4.41Å; F44-F65 HydrophobicContact CB-CE2 3.5Å; F44-F65 VanDerWaalsContact CB-CE2 3.5Å; F44-F65 HydrophobicContact CB-CZ 3.68Å; F44-F65 WeakPolarHBondContact CB-O 3.29Å; F44-F65 WeakPolarHBondContact CD1-O 2.99Å; F44-F65 HydrophobicContact CD2-CD1 4.42Å; F44-F65 AromaticContact CD2-CE1 3.68Å; F44-F65 HydrophobicContact CD2-CE1 3.68Å; F44-F65 HydrophobicContact CD2-CE2 4.28Å; F44-F65 AromaticContact CD2-CZ 3.58Å; F44-F65 HydrophobicContact CD2-CZ 3.58Å; F44-F65 HydrophobicContact CE2-CE1 4.09Å; F44-F65 HydrophobicContact CE2-CZ 4.42Å; F44-F65 HydrophobicContact CG-CD1 4.43Å; F44-F65 HydrophobicContact CG-CD2 4.4Å; F44-F65 HydrophobicContact CG-CE1 4.02Å; F44-F65 AromaticContact CG-CE2 3.99Å; F44-F65 HydrophobicContact CG-CE2 3.99Å; F44-F65 AromaticContact CG-CZ 3.76Å; F44-F65 HydrophobicContact CG-CZ 3.76Å; F44-F65 WeakPolarHBondContact CG-O 3.18Å; A54-F65 HydrophobicContact CB-CB 4Å; A54-F65 HydrophobicContact CB-CD1 4.29Å; A54-F65 HydrophobicContact CB-CD2 4.18Å; A54-F65 HydrophobicContact CB-CG 3.88Å; L62-F65 HydrophobicContact CD1-CD1 4.13Å; L62-F65 HydrophobicContact CD2-CD1 3.67Å; L62-F65 HydrophobicContact CD2-CE1 3.83Å; L62-F65 HydrophobicContact CG-CD1 4Å
66G94.6Very high93.8Very high37 Ų3772.6 Ų72.638%0.38138%0.377SS..SBendtrans60.7-146.1-174.600000112.1
67T95.3Very high93.8Very high45 Ų4572.7 Ų72.728%0.27637%0.369SS..EExtended strand (participates in β ladder)trans-109.6122.6-179.1-50.30000111F44 Y45 I69 T83 F87F44-T67 CarbonylContact C-O 3.46Å; F44-T67 WeakPolarHBondContact CA-O 3.47Å; Y45-T67 PolarHBondContact N-O 2.87Å; Y45-T67 PolarHBondContact O-N 3.29Å; T67-I69 PolarHBondContact O-N 3Å; T67-T83 WeakPolarHBondContact CG2-O 3.41Å; T67-F87 HydrophobicContact CG2-CE2 3.64Å; T67-F87 HydrophobicContact CG2-CZ 4.31Å
68C95.4Very high93.9Very high6 Ų669.9 Ų69.94%0.04135%0.354CS..EExtended strand (participates in β ladder)trans-66.5112.1170.9-177.60000108.5V43 F44 T83V43-C68 CarbonylContact O-C 3.45Å; F44-C68 HydrophobicContact CD1-CB 3.93Å; F44-C68 HydrophobicContact CE1-CB 3.66Å; F44-C68 HydrophobicContact CZ-CB 4.33Å; C68-T83 WeakPolarHBondContact O-CB 3.14Å; C68-T83 PolarHBondContact O-OG1 2.98Å
69I96.2Very high94Very high4 Ų471.1 Ų71.12%0.02135%0.354CS..EExtended strand (participates in β ladder)trans-89.2-14.5178.955.9155.1000112.5V12 F36 V43 Y45 T67 F78 L80 H81 A84 F87V12-I69 HydrophobicContact CG1-CD1 3.78Å; F36-I69 HydrophobicContact CD1-CD1 3.49Å; F36-I69 VanDerWaalsContact CD1-CD1 3.49Å; F36-I69 HydrophobicContact CD1-CG1 4.36Å; F36-I69 HydrophobicContact CE1-CD1 3.48Å; F36-I69 VanDerWaalsContact CE1-CD1 3.48Å; F36-I69 HydrophobicContact CG-CD1 4.36Å; F36-I69 HydrophobicContact CZ-CD1 4.34Å; V43-I69 HydrophobicContact CB-CD1 4.4Å; V43-I69 HydrophobicContact CB-CG1 4.03Å; V43-I69 HydrophobicContact CG1-CD1 3.81Å; V43-I69 HydrophobicContact CG1-CG1 3.83Å; V43-I69 VanDerWaalsContact O-CG1 3.27Å; V43-I69 WeakPolarHBondContact O-CG1 3.37Å; V43-I69 PolarHBondContact O-N 3.08Å; Y45-I69 HydrophobicContact CG-CG2 4.5Å; T67-I69 PolarHBondContact O-N 3Å; I69-F78 HydrophobicContact CD1-CZ 4.2Å; I69-F78 HydrophobicContact CG1-CZ 4.31Å; I69-L80 WeakPolarHBondContact O-CA 3.46Å; I69-L80 WeakPolarHBondContact O-CD2 3.44Å; I69-H81 PolarHBondContact O-N 3.15Å; I69-A84 HydrophobicContact CB-CB 4.15Å; I69-A84 HydrophobicContact CG2-CB 4.32Å; I69-F87 HydrophobicContact CG2-CD2 4.37Å
70G96.1Very high94.2Very high0 Ų065.1 Ų65.10%033%0.329CS..EExtended strand (participates in β ladder)trans166.4-173.7-177.900000112.9R42 V43 F78 R79R42-G70 WeakPolarHBondContact CA-O 3.43Å; V43-G70 PolarHBondContact N-O 3.43Å; G70-F78 VanDerWaalsContact C-CE2 3.5Å; G70-R79 CarbonylContact C-O 3.54Å; G70-R79 WeakPolarHBondContact CA-O 3.41Å
71R95.5Very high94.3Very high98 Ų9859.1 Ų59.137%0.3730%0.303SS..EExtended strand (participates in β ladder)trans-143.2152.5-178.168.6-179.4-72.1176.20.3113D41 R42 F78 R79 H81D41-R71 CarbonylContact O-C 3.55Å; D41-R71 WeakPolarHBondContact O-CA 3.06Å; D41-R71 WeakPolarHBondContact O-CB 3.27Å; R42-R71 HydrophobicContact CG-CB 4.25Å; R71-F78 WeakPolarHBondContact O-CD2 3.06Å; R71-R79 PolarHBondContact N-O 2.72Å; R71-R79 PolarHBondContact O-N 2.8Å; R71-H81 VanDerWaalsContact CD-NE2 3.33Å; R71-H81 WeakPolarHBondContact CD-NE2 3.35Å; R71-H81 VanDerWaalsContact CG-NE2 3.31Å; R71-H81 WeakPolarHBondContact CG-NE2 3.41Å
72F96.4Very high94.4Very high10 Ų1053 Ų534%0.04428%0.275CS..EExtended strand (participates in β ladder)trans-83140.4165.9-71.7-81.8000110.6L4 E8 K11 V12 Y38 D41 V43 N77 F78L4-F72 HydrophobicContact CD2-CE2 4.17Å; E8-F72 HydrophobicContact CB-CE2 4.08Å; E8-F72 HydrophobicContact CB-CZ 3.71Å; E8-F72 HydrophobicContact CG-CE2 4.37Å; E8-F72 HydrophobicContact CG-CZ 4.13Å; K11-F72 HydrophobicContact CB-CE1 4.09Å; K11-F72 HydrophobicContact CB-CZ 4.48Å; K11-F72 HydrophobicContact CD-CE1 3.95Å; V12-F72 HydrophobicContact CG2-CE2 4.23Å; V12-F72 HydrophobicContact CG2-CZ 3.92Å; Y38-F72 HydrophobicContact CD2-CD2 4.19Å; Y38-F72 HydrophobicContact CD2-CE2 4.34Å; Y38-F72 AromaticContact CE2-CD2 3.88Å; Y38-F72 HydrophobicContact CE2-CD2 3.88Å; Y38-F72 HydrophobicContact CE2-CE2 4.42Å; D41-F72 PolarHBondContact O-N 3.2Å; V43-F72 HydrophobicContact CG2-CD2 3.9Å; V43-F72 HydrophobicContact CG2-CE2 3.45Å; V43-F72 VanDerWaalsContact CG2-CE2 3.45Å; V43-F72 HydrophobicContact CG2-CZ 4.46Å; F72-N77 CarbonylContact C-O 3.56Å; F72-N77 WeakPolarHBondContact CA-O 3.33Å; F72-F78 HydrophobicContact CD1-CB 3.95Å; F72-F78 HydrophobicContact CD1-CD2 4.27Å; F72-F78 HydrophobicContact CD2-CD2 4.03Å; F72-F78 HydrophobicContact CE1-CB 3.67Å; F72-F78 HydrophobicContact CE1-CD2 4.13Å; F72-F78 HydrophobicContact CE1-CG 4.27Å; F72-F78 AromaticContact CE2-CD2 3.89Å; F72-F78 HydrophobicContact CE2-CD2 3.89Å; F72-F78 HydrophobicContact CE2-CE2 4.47Å; F72-F78 HydrophobicContact CG-CD2 4.23Å; F72-F78 HydrophobicContact CZ-CB 4.17Å; F72-F78 AromaticContact CZ-CD2 3.93Å; F72-F78 HydrophobicContact CZ-CD2 3.93Å; F72-F78 HydrophobicContact CZ-CG 4.3Å
73S94.3Very high94.5Very high35 Ų3553.5 Ų53.525%0.24528%0.278CS..  trans-73.8166.4164.468.90000110.5T75 G76 N77S73-T75 PolarHBondContact O-N 3.04Å; S73-T75 VanDerWaalsContact O-N 3.15Å; S73-T75 PolarHBondContact OG-N 3.43Å; S73-T75 PolarHBondContact OG-OG1 2.92Å; S73-G76 PolarHBondContact O-N 2.82Å; S73-G76 PolarHBondContact OG-N 2.87Å; S73-N77 PolarHBondContact N-O 2.73Å; S73-N77 WeakPolarHBondContact OG-CB 3.31Å; S73-N77 PolarHBondContact OG-N 3.46Å; S73-N77 PolarHBondContact OG-O 3.37Å
74K92.2Very high94.9Very high220 Ų22047.3 Ų47.396%0.95725%0.246SC*.THydrogen-bonded Turntrans-58.6-25171.2-63.6-174.3179.6-179.50113.2G76K74-G76 VanDerWaalsContact C-N 3.32Å
75T92.2Very high95.2Very high114 Ų11445.5 Ų45.570%0.69923%0.233SC*.THydrogen-bonded Turntrans-86.10.317555.90000113.7S73S73-T75 PolarHBondContact O-N 3.04Å; S73-T75 VanDerWaalsContact O-N 3.15Å; S73-T75 PolarHBondContact OG-N 3.43Å; S73-T75 PolarHBondContact OG-OG1 2.92Å
76G90.9Very high95.2Very high20 Ų2050.2 Ų50.221%0.20626%0.259CS..SBendtrans82.516.5177.300000115.3K11 S73 K74K11-G76 WeakPolarHBondContact CD-O 3.31Å; K11-G76 PolarHBondContact NZ-O 3.16Å; S73-G76 PolarHBondContact O-N 2.82Å; S73-G76 PolarHBondContact OG-N 2.87Å; K74-G76 VanDerWaalsContact C-N 3.32Å
77N94.5Very high95.2Very high102 Ų10250.4 Ų50.455%0.54525%0.249SC..  trans-87.1129.8173-70-28.2000110.2F72 S73F72-N77 CarbonylContact C-O 3.56Å; F72-N77 WeakPolarHBondContact CA-O 3.33Å; S73-N77 PolarHBondContact N-O 2.73Å; S73-N77 WeakPolarHBondContact OG-CB 3.31Å; S73-N77 PolarHBondContact OG-N 3.46Å; S73-N77 PolarHBondContact OG-O 3.37Å
78F96.8Very high95.2Very high18 Ų1848.3 Ų48.38%0.07924%0.236CC..EExtended strand (participates in β ladder)trans-85.9132.1177.9-173.2-113.4000111.6K11 V12 K15 V43 I69 G70 R71 F72 L80K11-F78 HydrophobicContact CB-CB 4.43Å; V12-F78 HydrophobicContact CB-CD1 4.38Å; V12-F78 HydrophobicContact CB-CE1 4.23Å; V12-F78 HydrophobicContact CG1-CE1 4.06Å; V12-F78 HydrophobicContact CG1-CZ 4.27Å; V12-F78 HydrophobicContact CG2-CD1 4.01Å; V12-F78 HydrophobicContact CG2-CD2 3.96Å; V12-F78 HydrophobicContact CG2-CE1 3.94Å; V12-F78 HydrophobicContact CG2-CE2 3.92Å; V12-F78 HydrophobicContact CG2-CG 4.03Å; V12-F78 HydrophobicContact CG2-CZ 3.91Å; K15-F78 HydrophobicContact CB-CD1 3.83Å; K15-F78 HydrophobicContact CB-CE1 4.4Å; K15-F78 HydrophobicContact CG-CD1 4Å; K15-F78 HydrophobicContact CG-CE1 4.46Å; V43-F78 HydrophobicContact CB-CE2 3.79Å; V43-F78 HydrophobicContact CB-CZ 4.17Å; V43-F78 HydrophobicContact CG2-CD2 4.09Å; V43-F78 HydrophobicContact CG2-CE2 3.46Å; V43-F78 VanDerWaalsContact CG2-CE2 3.46Å; V43-F78 HydrophobicContact CG2-CZ 4.23Å; I69-F78 HydrophobicContact CD1-CZ 4.2Å; I69-F78 HydrophobicContact CG1-CZ 4.31Å; G70-F78 VanDerWaalsContact C-CE2 3.5Å; R71-F78 WeakPolarHBondContact O-CD2 3.06Å; F72-F78 HydrophobicContact CD1-CB 3.95Å; F72-F78 HydrophobicContact CD1-CD2 4.27Å; F72-F78 HydrophobicContact CD2-CD2 4.03Å; F72-F78 HydrophobicContact CE1-CB 3.67Å; F72-F78 HydrophobicContact CE1-CD2 4.13Å; F72-F78 HydrophobicContact CE1-CG 4.27Å; F72-F78 AromaticContact CE2-CD2 3.89Å; F72-F78 HydrophobicContact CE2-CD2 3.89Å; F72-F78 HydrophobicContact CE2-CE2 4.47Å; F72-F78 HydrophobicContact CG-CD2 4.23Å; F72-F78 HydrophobicContact CZ-CB 4.17Å; F72-F78 AromaticContact CZ-CD2 3.93Å; F72-F78 HydrophobicContact CZ-CD2 3.93Å; F72-F78 HydrophobicContact CZ-CG 4.3Å; F78-L80 HydrophobicContact CE1-CD2 3.66Å; F78-L80 HydrophobicContact CE1-CG 4.12Å; F78-L80 HydrophobicContact CZ-CD2 4.19Å
79R95.1Very high95.3Very high176 Ų17648.7 Ų48.766%0.66424%0.239SC*.EExtended strand (participates in β ladder)trans-120.2129.3173.7-66.5-174.6178179.7-1.5109.1G70 R71G70-R79 CarbonylContact C-O 3.54Å; G70-R79 WeakPolarHBondContact CA-O 3.41Å; R71-R79 PolarHBondContact N-O 2.72Å; R71-R79 PolarHBondContact O-N 2.8Å
80L96Very high95.3Very high14 Ų1452.4 Ų52.47%0.07326%0.263CS..EExtended strand (participates in β ladder)trans-73.2146.8172.5-73.5168.1000109.8K15 L16 Y19 I69 F78 A84 L88 F142K15-L80 HydrophobicContact CG-CD1 3.74Å; K15-L80 HydrophobicContact CG-CG 3.73Å; L16-L80 HydrophobicContact CD2-CD1 4.4Å; L16-L80 HydrophobicContact CD2-CD2 3.71Å; L16-L80 HydrophobicContact CG-CD2 4.49Å; Y19-L80 HydrophobicContact CD2-CD1 3.9Å; Y19-L80 HydrophobicContact CE2-CD1 3.64Å; I69-L80 WeakPolarHBondContact O-CA 3.46Å; I69-L80 WeakPolarHBondContact O-CD2 3.44Å; F78-L80 HydrophobicContact CE1-CD2 3.66Å; F78-L80 HydrophobicContact CE1-CG 4.12Å; F78-L80 HydrophobicContact CZ-CD2 4.19Å; L80-A84 HydrophobicContact CD2-CB 4.2Å; L80-L88 HydrophobicContact CD1-CD1 4.25Å; L80-F142 HydrophobicContact CB-CE2 3.99Å; L80-F142 HydrophobicContact CB-CZ 3.86Å
81H96Very high95.3Very high19 Ų1956.8 Ų56.89%0.08828%0.28CS..  trans-103.3160.4171.8-74.8-166.9000110.3I69 R71 T83 A84 F142 T177 I178I69-H81 PolarHBondContact O-N 3.15Å; R71-H81 VanDerWaalsContact CD-NE2 3.33Å; R71-H81 WeakPolarHBondContact CD-NE2 3.35Å; R71-H81 VanDerWaalsContact CG-NE2 3.31Å; R71-H81 WeakPolarHBondContact CG-NE2 3.41Å; H81-T83 WeakPolarHBondContact CB-OG1 3.38Å; H81-T83 PolarHBondContact O-N 3.18Å; H81-T83 VanDerWaalsContact O-N 3.15Å; H81-A84 WeakPolarHBondContact O-CB 3.37Å; H81-A84 PolarHBondContact O-N 2.89Å; H81-F142 WeakPolarHBondContact O-CZ 3.36Å; H81-T177 PolarHBondContact CE1-O 2.89Å; H81-I178 PolarHBondContact ND1-O 3.29Å
82I96.8Very high95.3Very high0 Ų052.5 Ų52.50%027%0.266CS..G310 helixtrans-54.8-31.9177.1-175.860.3000113.3A84 L85 A166 D167 I168 E170 Y171 I178I82-A84 PolarHBondContact O-N 3.11Å; I82-L85 HydrophobicContact CD1-CB 4.11Å; I82-L85 HydrophobicContact CD1-CD2 3.85Å; I82-L85 WeakPolarHBondContact O-CB 3.37Å; I82-L85 PolarHBondContact O-N 3.03Å; I82-A166 HydrophobicContact CB-CB 4.08Å; I82-A166 HydrophobicContact CD1-CB 4.22Å; I82-D167 WeakPolarHBondContact CG1-O 3.41Å; I82-I168 HydrophobicContact CD1-CG2 4.01Å; I82-I168 HydrophobicContact CG1-CG2 4.19Å; I82-E170 HydrophobicContact CG2-CB 4.19Å; I82-Y171 HydrophobicContact CG1-CE2 4.09Å; I82-Y171 HydrophobicContact CG2-CE1 4.15Å; I82-Y171 HydrophobicContact CG2-CE2 4.28Å; I82-I178 HydrophobicContact CG2-CD1 3.8Å; I82-I178 HydrophobicContact CG2-CG1 4.29Å; I82-I178 HydrophobicContact CG2-CG2 4.4Å
83T95.9Very high95.4Very high17 Ų1755.5 Ų55.510%0.10428%0.281CS..G310 helixtrans-59.3-14.6176.236.60000114.6T67 C68 H81 L85 Y171 I178T67-T83 WeakPolarHBondContact CG2-O 3.41Å; C68-T83 WeakPolarHBondContact O-CB 3.14Å; C68-T83 PolarHBondContact O-OG1 2.98Å; H81-T83 WeakPolarHBondContact CB-OG1 3.38Å; H81-T83 PolarHBondContact O-N 3.18Å; H81-T83 VanDerWaalsContact O-N 3.15Å; T83-L85 VanDerWaalsContact C-N 3.31Å; T83-Y171 WeakPolarHBondContact CA-OH 3.41Å; T83-Y171 HydrophobicContact CG2-CE1 3.76Å; T83-Y171 WeakPolarHBondContact CG2-OH 3.32Å; T83-I178 HydrophobicContact CG2-CG2 3.37Å
84A96.7Very high95.6Very high1 Ų155.7 Ų55.71%0.00828%0.278CS..G310 helixtrans-77.4-15.9170.300000113.3I69 L80 H81 I82 D86 F87 L88I69-A84 HydrophobicContact CB-CB 4.15Å; I69-A84 HydrophobicContact CG2-CB 4.32Å; L80-A84 HydrophobicContact CD2-CB 4.2Å; H81-A84 WeakPolarHBondContact O-CB 3.37Å; H81-A84 PolarHBondContact O-N 2.89Å; I82-A84 PolarHBondContact O-N 3.11Å; A84-D86 VanDerWaalsContact C-N 3.3Å; A84-D86 PolarHBondContact O-N 3.01Å; A84-F87 PolarHBondContact O-N 3.24Å; A84-L88 HydrophobicContact CB-CD1 4.02Å; A84-L88 HydrophobicContact CB-CG 4.31Å; A84-L88 WeakPolarHBondContact O-CG 3.42Å; A84-L88 PolarHBondContact O-N 3.15Å
85L97.6Very high95.9Very high5 Ų548.6 Ų48.63%0.02625%0.245CC..Hα-helixtrans-54-43.5-172.1178.362.9000112.8I82 T83 F87 L88 S89 V131 P139 G141 F142 I168I82-L85 HydrophobicContact CD1-CB 4.11Å; I82-L85 HydrophobicContact CD1-CD2 3.85Å; I82-L85 WeakPolarHBondContact O-CB 3.37Å; I82-L85 PolarHBondContact O-N 3.03Å; T83-L85 VanDerWaalsContact C-N 3.31Å; L85-F87 PolarHBondContact O-N 3.02Å; L85-L88 PolarHBondContact O-N 3.03Å; L85-L88 VanDerWaalsContact O-N 3.11Å; L85-S89 VanDerWaalsContact O-CB 3.27Å; L85-S89 WeakPolarHBondContact O-CB 3.2Å; L85-S89 PolarHBondContact O-N 2.51Å; L85-V131 HydrophobicContact CD1-CG1 3.98Å; L85-P139 HydrophobicContact CD1-CB 3.89Å; L85-P139 HydrophobicContact CD2-CB 3.91Å; L85-P139 HydrophobicContact CG-CB 3.96Å; L85-G141 WeakPolarHBondContact CD1-O 3.31Å; L85-F142 HydrophobicContact CB-CD1 4.44Å; L85-F142 HydrophobicContact CB-CE1 4.49Å; L85-F142 HydrophobicContact CD1-CD1 4.14Å; L85-I168 HydrophobicContact CD2-CG2 3.67Å
86D94.8Very high96.1Very high113 Ų11343.2 Ų43.260%0.60421%0.212SC*.Hα-helixtrans-64.2-27.4-178.2-64.2-24.2000112.5A84 P90A84-D86 VanDerWaalsContact C-N 3.3Å; A84-D86 PolarHBondContact O-N 3.01Å; D86-P90 WeakPolarHBondContact O-CD 3.32Å
87F94.6Very high96.5Very high41 Ų4143.8 Ų43.818%0.1821%0.208CC..Hα-helixtrans-89.4-26.2175.6-51.3-61.9000112.5L26 Y45 T67 I69 A84 L85 Y91L26-F87 HydrophobicContact CD2-CB 4.01Å; Y45-F87 HydrophobicContact CD1-CD1 4.15Å; Y45-F87 HydrophobicContact CD1-CD2 4.05Å; Y45-F87 AromaticContact CD1-CE1 3.9Å; Y45-F87 HydrophobicContact CD1-CE1 3.9Å; Y45-F87 AromaticContact CD1-CE2 3.77Å; Y45-F87 HydrophobicContact CD1-CE2 3.77Å; Y45-F87 HydrophobicContact CD1-CG 4.22Å; Y45-F87 AromaticContact CD1-CZ 3.69Å; Y45-F87 HydrophobicContact CD1-CZ 3.69Å; Y45-F87 AromaticContact CE1-CD1 3.68Å; Y45-F87 HydrophobicContact CE1-CD1 3.68Å; Y45-F87 HydrophobicContact CE1-CD2 4.38Å; Y45-F87 AromaticContact CE1-CE1 3.57Å; Y45-F87 HydrophobicContact CE1-CE1 3.57Å; Y45-F87 HydrophobicContact CE1-CE2 4.27Å; Y45-F87 HydrophobicContact CE1-CG 4.1Å; Y45-F87 AromaticContact CE1-CZ 3.89Å; Y45-F87 HydrophobicContact CE1-CZ 3.89Å; T67-F87 HydrophobicContact CG2-CE2 3.64Å; T67-F87 HydrophobicContact CG2-CZ 4.31Å; I69-F87 HydrophobicContact CG2-CD2 4.37Å; A84-F87 PolarHBondContact O-N 3.24Å; L85-F87 PolarHBondContact O-N 3.02Å; F87-Y91 WeakPolarHBondContact O-CD2 3.31Å
88L96.3Very high96.7Very high1 Ų138.9 Ų38.91%0.00518%0.182CC..Hα-helixtrans-82-41.3179-66.6176.5000112.1L16 Y19 I20 L80 A84 L85 Y91 A92 F142L16-L88 HydrophobicContact CD2-CD2 3.74Å; Y19-L88 HydrophobicContact CG-CD1 4.41Å; I20-L88 HydrophobicContact CG2-CB 4.5Å; I20-L88 HydrophobicContact CG2-CD2 3.82Å; L80-L88 HydrophobicContact CD1-CD1 4.25Å; A84-L88 HydrophobicContact CB-CD1 4.02Å; A84-L88 HydrophobicContact CB-CG 4.31Å; A84-L88 WeakPolarHBondContact O-CG 3.42Å; A84-L88 PolarHBondContact O-N 3.15Å; L85-L88 PolarHBondContact O-N 3.03Å; L85-L88 VanDerWaalsContact O-N 3.11Å; L88-Y91 CarbonylContact O-C 3.57Å; L88-Y91 PolarHBondContact O-N 2.9Å; L88-A92 PolarHBondContact O-N 3.03Å; L88-F142 HydrophobicContact CD1-CD1 4.02Å; L88-F142 HydrophobicContact CD1-CE1 4.08Å; L88-F142 HydrophobicContact CD1-CG 4.48Å
89S96.9Very high96.7Very high14 Ų1442.5 Ų42.510%0.09820%0.197CC..SBendtrans-57.1-46-170.4178.10000114L85 Y91 A92 R95 P139L85-S89 VanDerWaalsContact O-CB 3.27Å; L85-S89 WeakPolarHBondContact O-CB 3.2Å; L85-S89 PolarHBondContact O-N 2.51Å; S89-Y91 VanDerWaalsContact C-N 3.28Å; S89-Y91 PolarHBondContact O-N 2.75Å; S89-A92 WeakPolarHBondContact O-CB 3.44Å; S89-A92 PolarHBondContact O-N 2.81Å; S89-R95 PolarHBondContact O-NH2 2.95Å; S89-P139 WeakPolarHBondContact OG-CG 3.48Å
90P95.2Very high96.8Very high82 Ų8237.9 Ų37.953%0.53220%0.197SC..THydrogen-bonded Turntrans-61.1-37.3-179.9-24.135.5000112.9D86 R95D86-P90 WeakPolarHBondContact O-CD 3.32Å; P90-R95 PolarHBondContact O-NH2 3.23Å
91Y96.1Very high96.6Very high92 Ų9241.4 Ų41.436%0.36122%0.223SC..THydrogen-bonded Turntrans-100.59.2-174.5-52.2-80.5000113.5E25 L26 F87 L88 S89 M93E25-Y91 HydrophobicContact CB-CD1 4.02Å; E25-Y91 HydrophobicContact CB-CE1 3.74Å; E25-Y91 HydrophobicContact CG-CD1 4.15Å; E25-Y91 HydrophobicContact CG-CE1 4.03Å; L26-Y91 HydrophobicContact CD2-CD2 4.09Å; L26-Y91 HydrophobicContact CD2-CE2 3.91Å; F87-Y91 WeakPolarHBondContact O-CD2 3.31Å; L88-Y91 CarbonylContact O-C 3.57Å; L88-Y91 PolarHBondContact O-N 2.9Å; S89-Y91 VanDerWaalsContact C-N 3.28Å; S89-Y91 PolarHBondContact O-N 2.75Å; Y91-M93 PolarHBondContact O-N 3.19Å
92A97Very high96.7Very high9 Ų940.7 Ų40.77%0.07422%0.22CC..BIsolated β-bridgetrans-60.5124.5-175.800000111.5Y19 L88 S89 R95 V131Y19-A92 WeakPolarHBondContact O-CA 3.48Å; L88-A92 PolarHBondContact O-N 3.03Å; S89-A92 WeakPolarHBondContact O-CB 3.44Å; S89-A92 PolarHBondContact O-N 2.81Å; A92-R95 HydrophobicContact CB-CG 4.24Å; A92-V131 HydrophobicContact CB-CB 3.89Å; A92-V131 HydrophobicContact CB-CG2 3.46Å; A92-V131 VanDerWaalsContact CB-CG2 3.46Å
93M97Very high96.7Very high72 Ų7243 Ų4336%0.35523%0.231SC..SBendtrans-68.8-37.2177.9-64.4-174.2-73.700112.1Q17 Y19 K21 Y91Q17-M93 VanDerWaalsContact O-CE 3.29Å; Q17-M93 WeakPolarHBondContact O-CE 3.45Å; Y19-M93 PolarHBondContact O-N 2.84Å; K21-M93 HydrophobicContact CB-CG 4.11Å; K21-M93 HydrophobicContact CB-SD 4.08Å; Y91-M93 PolarHBondContact O-N 3.19Å
94F98.2Very high96.7Very high40 Ų4048.3 Ų48.318%0.17525%0.254CS..  trans-136140.5-175.8-57.2-70.7000110.5T124 P125 T128 V130 V131F94-T124 HydrophobicContact CB-CG2 4.03Å; F94-T124 HydrophobicContact CD1-CG2 4.22Å; F94-T124 WeakPolarHBondContact CD1-OG1 3.2Å; F94-T124 HydrophobicContact CG-CG2 4.04Å; F94-P125 HydrophobicContact CE2-CG 4.49Å; F94-P125 VanDerWaalsContact CZ-CD 3.46Å; F94-P125 HydrophobicContact CZ-CG 4.26Å; F94-T128 HydrophobicContact CD2-CG2 3.74Å; F94-T128 HydrophobicContact CE2-CG2 4.22Å; F94-T128 HydrophobicContact CG-CG2 4.31Å; F94-V130 HydrophobicContact CB-CB 4.43Å; F94-V130 HydrophobicContact CB-CG1 3.86Å; F94-V130 WeakPolarHBondContact O-CA 3.37Å; F94-V131 PolarHBondContact O-N 2.77Å
95R98.4Very high96.7Very high70 Ų7052.4 Ų52.426%0.26427%0.273SS..EExtended strand (participates in β ladder)trans-129.8149.6-179.2-64.2-177.5-178.9100.10.5111S89 P90 A92 W97 S121 V131 M133S89-R95 PolarHBondContact O-NH2 2.95Å; P90-R95 PolarHBondContact O-NH2 3.23Å; A92-R95 HydrophobicContact CB-CG 4.24Å; R95-W97 HydrophobicContact CB-CE3 4.31Å; R95-W97 HydrophobicContact CB-CH2 3.53Å; R95-W97 HydrophobicContact CB-CZ2 3.99Å; R95-W97 HydrophobicContact CB-CZ3 3.71Å; R95-W97 HydrophobicContact CG-CH2 4.49Å; R95-W97 WeakPolarHBondContact O-CZ3 3.04Å; R95-S121 PolarHBondContact N-OG 2.81Å; R95-S121 PolarHBondContact O-N 2.66Å; R95-S121 PolarHBondContact O-OG 3.34Å; R95-V131 CarbonylContact C-O 3.57Å; R95-V131 VanDerWaalsContact CA-O 3.25Å; R95-V131 WeakPolarHBondContact CA-O 3.09Å; R95-V131 HydrophobicContact CG-CB 4.44Å; R95-M133 HydrophobicContact CB-CG 4.18Å; R95-M133 HydrophobicContact CG-CG 4.37Å
96V98.3Very high96.8Very high1 Ų152.2 Ų52.21%0.00627%0.272CS..EExtended strand (participates in β ladder)trans-127.4127.8173.1176.60000108L98 I117 M120 V130 V131 V132 M133 L162V96-L98 HydrophobicContact CG1-CD2 4.08Å; V96-I117 HydrophobicContact CG1-CD1 3.79Å; V96-I117 HydrophobicContact CG1-CG1 3.92Å; V96-I117 HydrophobicContact CG1-CG2 4.27Å; V96-M120 HydrophobicContact CG2-CB 4.49Å; V96-M120 HydrophobicContact CG2-CE 4.36Å; V96-M120 HydrophobicContact CG2-CG 4.02Å; V96-M120 HydrophobicContact CG2-SD 4.48Å; V96-V130 HydrophobicContact CG2-CB 4.22Å; V96-V130 HydrophobicContact CG2-CG1 4.44Å; V96-V130 HydrophobicContact CG2-CG2 3.9Å; V96-V131 PolarHBondContact N-O 3.49Å; V96-V132 CarbonylContact O-C 3.53Å; V96-V132 WeakPolarHBondContact O-CA 3.41Å; V96-M133 PolarHBondContact O-N 3.17Å; V96-L162 HydrophobicContact CG1-CD2 4.41Å
97W98.5Very high96.9Very high32 Ų3248.7 Ų48.712%0.12125%0.253CS..EExtended strand (participates in β ladder)trans-100.7127.5176.6-64.6-106.4000109.6R95 A118 K119 M133 N134 M135 D137R95-W97 HydrophobicContact CB-CE3 4.31Å; R95-W97 HydrophobicContact CB-CH2 3.53Å; R95-W97 HydrophobicContact CB-CZ2 3.99Å; R95-W97 HydrophobicContact CB-CZ3 3.71Å; R95-W97 HydrophobicContact CG-CH2 4.49Å; R95-W97 WeakPolarHBondContact O-CZ3 3.04Å; W97-A118 WeakPolarHBondContact O-CB 3.27Å; W97-A118 PolarHBondContact O-N 3.28Å; W97-K119 HydrophobicContact CB-CB 4.07Å; W97-K119 HydrophobicContact CD2-CB 4.27Å; W97-K119 HydrophobicContact CD2-CD 4.36Å; W97-K119 HydrophobicContact CE3-CB 3.87Å; W97-K119 HydrophobicContact CE3-CD 4.03Å; W97-K119 HydrophobicContact CE3-CG 3.85Å; W97-K119 HydrophobicContact CG-CB 4.37Å; W97-K119 HydrophobicContact CZ3-CD 4.24Å; W97-K119 HydrophobicContact CZ3-CG 4.2Å; W97-K119 PolarHBondContact N-O 2.66Å; W97-K119 PolarHBondContact O-N 2.88Å; W97-M133 CarbonylContact C-O 3.59Å; W97-M133 WeakPolarHBondContact CA-O 3.41Å; W97-M133 HydrophobicContact CG-CB 4.12Å; W97-N134 VanDerWaalsContact CD1-O 3.23Å; W97-M135 HydrophobicContact CB-SD 4.27Å; W97-D137 PolarHBondContact NE1-OD1 3.31Å
98L98.5Very high96.9Very high0 Ų053.6 Ų53.60%027%0.272CS..EExtended strand (participates in β ladder)trans-91.9147.2179.8-58.5-168.6000111.7V96 A102 F106 V112 V132 M133 M135 L140V96-L98 HydrophobicContact CG1-CD2 4.08Å; L98-A102 HydrophobicContact CB-CB 4.46Å; L98-F106 HydrophobicContact CD1-CB 3.63Å; L98-F106 HydrophobicContact CD1-CD1 4.27Å; L98-F106 HydrophobicContact CD1-CD2 4.49Å; L98-F106 HydrophobicContact CD1-CG 3.88Å; L98-V112 HydrophobicContact CD1-CG2 4.12Å; L98-V112 HydrophobicContact CD2-CB 4.37Å; L98-V112 HydrophobicContact CD2-CG1 3.61Å; L98-V112 HydrophobicContact CD2-CG2 4.04Å; L98-V132 HydrophobicContact CD1-CG1 3.52Å; L98-V132 HydrophobicContact CD2-CG1 4.13Å; L98-V132 HydrophobicContact CG-CG1 3.59Å; L98-M133 PolarHBondContact N-O 3.07Å; L98-M135 WeakPolarHBondContact O-CG 3.29Å; L98-L140 HydrophobicContact CD1-CD1 4.23Å
99K97.7Very high97Very high93 Ų9354.9 Ų54.940%0.40429%0.285SS..PPolyproline II helixtrans-70.1152.2161.8-62.4179-174.2167.20109.2S101 A102 E103 S115 G116 A118K99-S101 PolarHBondContact O-N 3.21Å; K99-S101 VanDerWaalsContact O-N 3.11Å; K99-A102 PolarHBondContact O-N 3.3Å; K99-E103 PolarHBondContact O-N 3.34Å; K99-E103 VanDerWaalsContact O-N 3.11Å; K99-S115 WeakPolarHBondContact CD-O 3.28Å; K99-S115 WeakPolarHBondContact CE-O 3.4Å; K99-S115 PolarHBondContact NZ-O 2.97Å; K99-G116 PolarHBondContact N-O 3.09Å; K99-A118 HydrophobicContact CG-CB 3.85Å
100A95.7Very high97Very high80 Ų8059 Ų5966%0.66130%0.303SS*.Hα-helixtrans-52.8-37-179.800000113.7A102 E103A100-A102 VanDerWaalsContact C-N 3.29Å; A100-A102 PolarHBondContact O-N 2.8Å; A100-E103 PolarHBondContact O-N 3.36Å
101S93.3Very high97.1Very high88 Ų8858 Ų5862%0.61529%0.293SS*.Hα-helixtrans-65.7-28.3177.756.80000114.1K99K99-S101 PolarHBondContact O-N 3.21Å; K99-S101 VanDerWaalsContact O-N 3.11Å
102A97.6Very high97.3Very high3 Ų353.8 Ų53.83%0.02528%0.277CS..Hα-helixtrans-91.9-21.5179.900000112.7L98 K99 A100 Q105 F106 V112 G116L98-A102 HydrophobicContact CB-CB 4.46Å; K99-A102 PolarHBondContact O-N 3.3Å; A100-A102 VanDerWaalsContact C-N 3.29Å; A100-A102 PolarHBondContact O-N 2.8Å; A102-Q105 PolarHBondContact O-N 3.24Å; A102-F106 WeakPolarHBondContact O-CB 3.29Å; A102-F106 PolarHBondContact O-N 3.02Å; A102-V112 HydrophobicContact CB-CG1 4.46Å; A102-G116 VanDerWaalsContact CB-CA 3.49Å
103E97.4Very high97.3Very high50 Ų5055.4 Ų55.423%0.23428%0.284CS..Hα-helixtrans-57.1-52.1176.8174.3166.6170.300111.1K99 A100 Q105 F106 L107 N134 L140K99-E103 PolarHBondContact O-N 3.34Å; K99-E103 VanDerWaalsContact O-N 3.11Å; A100-E103 PolarHBondContact O-N 3.36Å; E103-Q105 VanDerWaalsContact C-N 3.32Å; E103-Q105 PolarHBondContact O-N 3Å; E103-F106 PolarHBondContact O-N 3Å; E103-L107 HydrophobicContact CG-CD1 4.2Å; E103-L107 WeakPolarHBondContact O-CG 3.42Å; E103-L107 PolarHBondContact O-N 2.83Å; E103-N134 VanDerWaalsContact OE2-CB 3.27Å; E103-N134 WeakPolarHBondContact OE2-CB 3.46Å; E103-L140 HydrophobicContact CB-CD1 4.26Å; E103-L140 HydrophobicContact CG-CD1 3.7Å; E103-L140 HydrophobicContact CG-CD2 4.24Å
104Q95.1Very high97.3Very high127 Ų12755.1 Ų55.159%0.59328%0.279SS*.Hα-helixtrans-58.9-44179-172.5175.62200111.9F106 L107 Y108Q104-F106 VanDerWaalsContact C-N 3.34Å; Q104-F106 PolarHBondContact O-N 2.85Å; Q104-L107 PolarHBondContact O-N 2.95Å; Q104-Y108 HydrophobicContact CG-CD2 3.88Å; Q104-Y108 HydrophobicContact CG-CE2 3.57Å; Q104-Y108 WeakPolarHBondContact O-CD2 3.19Å; Q104-Y108 PolarHBondContact O-N 3.48Å
105Q97Very high97.3Very high87 Ų8755.7 Ų55.741%0.40729%0.288SS..Hα-helixtrans-61.1-43.4178.2-65.7178-5.300111.7A102 E103 L107 Y108 Q110A102-Q105 PolarHBondContact O-N 3.24Å; E103-Q105 VanDerWaalsContact C-N 3.32Å; E103-Q105 PolarHBondContact O-N 3Å; Q105-L107 PolarHBondContact O-N 3.35Å; Q105-Y108 PolarHBondContact O-N 2.86Å; Q105-Y108 VanDerWaalsContact O-N 3.15Å; Q105-Q110 HydrophobicContact CB-CB 4.32Å; Q105-Q110 VanDerWaalsContact O-CB 3.27Å; Q105-Q110 WeakPolarHBondContact O-CB 3.28Å; Q105-Q110 WeakPolarHBondContact O-CG 3.5Å; Q105-Q110 PolarHBondContact O-N 2.92Å; Q105-Q110 VanDerWaalsContact O-N 3.13Å
106F98.3Very high97.2Very high1 Ų152.5 Ų52.50%0.00428%0.277CS..Hα-helixtrans-62.1-41.9176.8-179.2-102.4000112.2L98 A102 E103 Q104 Y108 G109 V112 V132 L140 H164 D167L98-F106 HydrophobicContact CD1-CB 3.63Å; L98-F106 HydrophobicContact CD1-CD1 4.27Å; L98-F106 HydrophobicContact CD1-CD2 4.49Å; L98-F106 HydrophobicContact CD1-CG 3.88Å; A102-F106 WeakPolarHBondContact O-CB 3.29Å; A102-F106 PolarHBondContact O-N 3.02Å; E103-F106 PolarHBondContact O-N 3Å; Q104-F106 VanDerWaalsContact C-N 3.34Å; Q104-F106 PolarHBondContact O-N 2.85Å; F106-Y108 PolarHBondContact O-N 3.24Å; F106-G109 PolarHBondContact O-N 3.11Å; F106-V112 HydrophobicContact CB-CG2 4.29Å; F106-V112 HydrophobicContact CD2-CG2 3.69Å; F106-V112 HydrophobicContact CG-CG2 4.33Å; F106-V132 HydrophobicContact CD1-CG1 4.01Å; F106-V132 HydrophobicContact CD2-CG1 4.45Å; F106-V132 HydrophobicContact CE1-CB 3.84Å; F106-V132 HydrophobicContact CE1-CG1 3.83Å; F106-V132 HydrophobicContact CE1-CG2 4.16Å; F106-V132 HydrophobicContact CE2-CB 4.36Å; F106-V132 HydrophobicContact CE2-CG1 4.28Å; F106-V132 HydrophobicContact CE2-CG2 3.85Å; F106-V132 HydrophobicContact CG-CG1 4.33Å; F106-V132 HydrophobicContact CZ-CB 3.75Å; F106-V132 HydrophobicContact CZ-CG1 3.98Å; F106-V132 HydrophobicContact CZ-CG2 3.54Å; F106-L140 HydrophobicContact CD1-CB 4.07Å; F106-L140 HydrophobicContact CE1-CB 4Å; F106-H164 HydrophobicContact CE2-CB 4.39Å; F106-H164 AromaticContact CE2-CD2 3.71Å; F106-D167 HydrophobicContact CD1-CB 4.02Å; F106-D167 HydrophobicContact CE1-CB 3.61Å; F106-D167 HydrophobicContact CZ-CB 4.11Å
107L96.9Very high97.2Very high39 Ų3952.8 Ų52.820%0.20428%0.278CS..Hα-helixtrans-68.2-14.2176.6-63.3-178.3000114E103 Q104 Q105 G109 L140 D167 I168 R173E103-L107 HydrophobicContact CG-CD1 4.2Å; E103-L107 WeakPolarHBondContact O-CG 3.42Å; E103-L107 PolarHBondContact O-N 2.83Å; Q104-L107 PolarHBondContact O-N 2.95Å; Q105-L107 PolarHBondContact O-N 3.35Å; L107-G109 VanDerWaalsContact C-N 3.34Å; L107-L140 HydrophobicContact CD2-CB 4.31Å; L107-L140 HydrophobicContact CD2-CD2 4.47Å; L107-D167 VanDerWaalsContact CA-OD1 3.31Å; L107-D167 WeakPolarHBondContact CA-OD1 3.38Å; L107-D167 HydrophobicContact CD2-CB 4.2Å; L107-I168 HydrophobicContact CD2-CD1 4.13Å; L107-I168 HydrophobicContact CD2-CG1 3.38Å; L107-R173 PolarHBondContact O-NE 3.18Å; L107-R173 PolarHBondContact O-NH2 3.34Å
108Y96Very high97.1Very high145 Ų14553.4 Ų53.457%0.56929%0.29SS*.THydrogen-bonded Turntrans-94.313.3169-74.7-65.5000113.2Q104 Q105 F106Q104-Y108 HydrophobicContact CG-CD2 3.88Å; Q104-Y108 HydrophobicContact CG-CE2 3.57Å; Q104-Y108 WeakPolarHBondContact O-CD2 3.19Å; Q104-Y108 PolarHBondContact O-N 3.48Å; Q105-Y108 PolarHBondContact O-N 2.86Å; Q105-Y108 VanDerWaalsContact O-N 3.15Å; F106-Y108 PolarHBondContact O-N 3.24Å
109G96.9Very high97Very high28 Ų2859.5 Ų59.529%0.28932%0.317SS..THydrogen-bonded Turntrans81.218.217600000114.4F106 L107F106-G109 PolarHBondContact O-N 3.11Å; L107-G109 VanDerWaalsContact C-N 3.34Å
110Q97.9Very high97Very high101 Ų10156.1 Ų56.147%0.47230%0.303SS..PPolyproline II helixtrans-86.5147.8178.4-57.8-169.51.900112.3Q105Q105-Q110 HydrophobicContact CB-CB 4.32Å; Q105-Q110 VanDerWaalsContact O-CB 3.27Å; Q105-Q110 WeakPolarHBondContact O-CB 3.28Å; Q105-Q110 WeakPolarHBondContact O-CG 3.5Å; Q105-Q110 PolarHBondContact O-N 2.92Å; Q105-Q110 VanDerWaalsContact O-N 3.13Å
111N98.3Very high97.1Very high60 Ų6053.5 Ų53.532%0.32128%0.28SS..PPolyproline II helixtrans-64.6150.3166.8-65.6-35.5000110.4I160 F163 H164N111-I160 HydrophobicContact CB-CD1 4.24Å; N111-I160 HydrophobicContact CB-CG1 4.25Å; N111-I160 HydrophobicContact CB-CG2 3.8Å; N111-F163 WeakPolarHBondContact OD1-CA 3.34Å; N111-H164 PolarHBondContact OD1-N 2.84Å
112V98.3Very high97.2Very high4 Ų455.1 Ų55.12%0.02428%0.281CS..EExtended strand (participates in β ladder)trans-95129-178.6-173.10000110.4L98 A102 F106 I117 V161 L162L98-V112 HydrophobicContact CD1-CG2 4.12Å; L98-V112 HydrophobicContact CD2-CB 4.37Å; L98-V112 HydrophobicContact CD2-CG1 3.61Å; L98-V112 HydrophobicContact CD2-CG2 4.04Å; A102-V112 HydrophobicContact CB-CG1 4.46Å; F106-V112 HydrophobicContact CB-CG2 4.29Å; F106-V112 HydrophobicContact CD2-CG2 3.69Å; F106-V112 HydrophobicContact CG-CG2 4.33Å; V112-I117 HydrophobicContact CG1-CG1 4.21Å; V112-V161 WeakPolarHBondContact O-CG2 3.28Å; V112-V161 PolarHBondContact O-N 2.89Å; V112-L162 HydrophobicContact CB-CB 4.03Å; V112-L162 HydrophobicContact CB-CD2 4.2Å; V112-L162 HydrophobicContact CG2-CB 4.45Å; V112-L162 HydrophobicContact CG2-CD2 3.83Å; V112-L162 HydrophobicContact CG2-CG 4.44Å; V112-L162 PolarHBondContact N-O 3.5Å; V112-L162 PolarHBondContact O-N 3.23Å
113L97.9Very high97.1Very high42 Ų4261.2 Ų61.222%0.2231%0.314CS..EExtended strand (participates in β ladder)trans-81.5157.6173.6-54.7-175.5000111.4S115 G116 M158 T159 I160L113-S115 PolarHBondContact O-N 3.27Å; L113-G116 PolarHBondContact O-N 2.82Å; L113-M158 HydrophobicContact CD1-CE 4.04Å; L113-M158 HydrophobicContact CD1-SD 4.35Å; L113-M158 WeakPolarHBondContact CD2-O 3.46Å; L113-T159 CarbonylContact C-O 3.56Å; L113-T159 WeakPolarHBondContact CA-O 3.29Å; L113-I160 HydrophobicContact CD2-CB 4.49Å; L113-I160 HydrophobicContact CD2-CG1 3.67Å
114R97.7Very high97.1Very high67 Ų6758.9 Ų58.925%0.25330%0.303SS..G310 helixtrans-54.1-39.3177.8172.459.4-17297.1-4.3112.4G116 I117 V152 T155 D156 P157 T159 V161R114-G116 PolarHBondContact O-N 3.01Å; R114-I117 PolarHBondContact O-N 3.28Å; R114-V152 VanDerWaalsContact CD-CG1 3.47Å; R114-V152 VanDerWaalsContact CD-O 3.27Å; R114-V152 WeakPolarHBondContact CD-O 3.38Å; R114-V152 PolarHBondContact NE-O 3.35Å; R114-T155 HydrophobicContact CB-CG2 4.21Å; R114-T155 HydrophobicContact CG-CG2 4.43Å; R114-D156 WeakPolarHBondContact CB-O 3.05Å; R114-P157 PolarHBondContact N-O 2.91Å; R114-T159 PolarHBondContact N-O 3.17Å; R114-V161 HydrophobicContact CB-CG1 3.78Å; R114-V161 HydrophobicContact CB-CG2 4.45Å
115S97.1Very high97.3Very high51 Ų5155.8 Ų55.836%0.35729%0.293SS..G310 helixtrans-57.6-30.1177.357.90000113.4K99 L113 P157K99-S115 WeakPolarHBondContact CD-O 3.28Å; K99-S115 WeakPolarHBondContact CE-O 3.4Å; K99-S115 PolarHBondContact NZ-O 2.97Å; L113-S115 PolarHBondContact O-N 3.27Å; S115-P157 WeakPolarHBondContact CB-O 3.49Å; S115-P157 PolarHBondContact N-O 2.83Å; S115-P157 PolarHBondContact OG-O 3.25Å
116G97.3Very high97.3Very high4 Ų455.3 Ų55.34%0.04129%0.291CS..G310 helixtrans-83.5-17.6-178.100000115.5K99 A102 L113 R114 A118K99-G116 PolarHBondContact N-O 3.09Å; A102-G116 VanDerWaalsContact CB-CA 3.49Å; L113-G116 PolarHBondContact O-N 2.82Å; R114-G116 PolarHBondContact O-N 3.01Å; G116-A118 PolarHBondContact O-N 2.83Å
117I97.3Very high97.2Very high6 Ų662.3 Ų62.33%0.03132%0.319CS..EExtended strand (participates in β ladder)trans-76.2125.9176.8-65.5-167.2000110.1V96 V112 R114 K119 M120 V161V96-I117 HydrophobicContact CG1-CD1 3.79Å; V96-I117 HydrophobicContact CG1-CG1 3.92Å; V96-I117 HydrophobicContact CG1-CG2 4.27Å; V112-I117 HydrophobicContact CG1-CG1 4.21Å; R114-I117 PolarHBondContact O-N 3.28Å; I117-K119 WeakPolarHBondContact CG2-O 3.49Å; I117-M120 HydrophobicContact CD1-SD 4.44Å; I117-M120 HydrophobicContact CG2-CB 4.36Å; I117-V161 HydrophobicContact CD1-CB 4.11Å; I117-V161 HydrophobicContact CD1-CG2 3.31Å; I117-V161 HydrophobicContact CG1-CG2 3.8Å
118A97Very high97.2Very high45 Ų4561.5 Ų61.537%0.37232%0.316SS..EExtended strand (participates in β ladder)trans-87.3-48.6167.900000111.2W97 K99 G116 M135W97-A118 WeakPolarHBondContact O-CB 3.27Å; W97-A118 PolarHBondContact O-N 3.28Å; K99-A118 HydrophobicContact CG-CB 3.85Å; G116-A118 PolarHBondContact O-N 2.83Å; A118-M135 HydrophobicContact CB-CE 4.46Å; A118-M135 HydrophobicContact CB-SD 3.4Å; A118-M135 WeakPolarHBondContact CB-SD 3.31Å
119K96.7Very high97.3Very high128 Ų12854.7 Ų54.756%0.55729%0.289SS*.EExtended strand (participates in β ladder)trans-145.7151.5179.8-174.9-179.6177.5-1770110.2W97 I117W97-K119 HydrophobicContact CB-CB 4.07Å; W97-K119 HydrophobicContact CD2-CB 4.27Å; W97-K119 HydrophobicContact CD2-CD 4.36Å; W97-K119 HydrophobicContact CE3-CB 3.87Å; W97-K119 HydrophobicContact CE3-CD 4.03Å; W97-K119 HydrophobicContact CE3-CG 3.85Å; W97-K119 HydrophobicContact CG-CB 4.37Å; W97-K119 HydrophobicContact CZ3-CD 4.24Å; W97-K119 HydrophobicContact CZ3-CG 4.2Å; W97-K119 PolarHBondContact N-O 2.66Å; W97-K119 PolarHBondContact O-N 2.88Å; I117-K119 WeakPolarHBondContact CG2-O 3.49Å
120M97.3Very high97.4Very high23 Ų2353.4 Ų53.411%0.11328%0.276CS..EExtended strand (participates in β ladder)trans-136.6141.8173.5179.7166.7-164.600108V96 I117 D122 T124 A145 V152V96-M120 HydrophobicContact CG2-CB 4.49Å; V96-M120 HydrophobicContact CG2-CE 4.36Å; V96-M120 HydrophobicContact CG2-CG 4.02Å; V96-M120 HydrophobicContact CG2-SD 4.48Å; I117-M120 HydrophobicContact CD1-SD 4.44Å; I117-M120 HydrophobicContact CG2-CB 4.36Å; M120-D122 PolarHBondContact O-N 3.04Å; M120-T124 HydrophobicContact CE-CG2 3.41Å; M120-T124 VanDerWaalsContact CE-CG2 3.41Å; M120-A145 HydrophobicContact CE-CB 3.88Å; M120-V152 HydrophobicContact SD-CB 4.42Å; M120-V152 HydrophobicContact SD-CG1 4.42Å; M120-V152 HydrophobicContact SD-CG2 3.91Å
121S97.2Very high97.4Very high25 Ų2548.6 Ų48.618%0.17525%0.253CS..  trans-55138.7174.4-70.80000111.1R95 T124 S149R95-S121 PolarHBondContact N-OG 2.81Å; R95-S121 PolarHBondContact O-N 2.66Å; R95-S121 PolarHBondContact O-OG 3.34Å; S121-T124 WeakPolarHBondContact CB-OG1 3.07Å; S121-T124 WeakPolarHBondContact O-CB 3.35Å; S121-T124 PolarHBondContact O-OG1 3.42Å; S121-S149 WeakPolarHBondContact O-CB 3.13Å
122D95.5Very high97.4Very high121 Ų12145.7 Ų45.765%0.64724%0.238SC*.THydrogen-bonded Turntrans-60.4154.2173.2-65.7-50.3000110.7M120 T124M120-D122 PolarHBondContact O-N 3.04Å; D122-T124 PolarHBondContact O-N 3.16Å
123N96.1Very high97.4Very high132 Ų13245.9 Ų45.971%0.70624%0.238SC*.THydrogen-bonded Turntrans55.911179.8-55.7-39.6000116.3P125 S149N123-P125 WeakPolarHBondContact O-CD 3.35Å; N123-P125 VanDerWaalsContact O-N 3.08Å; N123-S149 PolarHBondContact N-OG 3.5Å; N123-S149 VanDerWaalsContact N-OG 3.15Å
124T97.9Very high97.4Very high0 Ų044.6 Ų44.60%023%0.232CC..  trans-55.6114174.6-57.40000110.3F94 M120 S121 D122 T128 V130 A145 S148 S149F94-T124 HydrophobicContact CB-CG2 4.03Å; F94-T124 HydrophobicContact CD1-CG2 4.22Å; F94-T124 WeakPolarHBondContact CD1-OG1 3.2Å; F94-T124 HydrophobicContact CG-CG2 4.04Å; M120-T124 HydrophobicContact CE-CG2 3.41Å; M120-T124 VanDerWaalsContact CE-CG2 3.41Å; S121-T124 WeakPolarHBondContact CB-OG1 3.07Å; S121-T124 WeakPolarHBondContact O-CB 3.35Å; S121-T124 PolarHBondContact O-OG1 3.42Å; D122-T124 PolarHBondContact O-N 3.16Å; T124-T128 HydrophobicContact CG2-CG2 3.5Å; T124-V130 HydrophobicContact CG2-CG1 3.8Å; T124-A145 HydrophobicContact CG2-CB 4.04Å; T124-S148 CarbonylContact O-C 3.46Å; T124-S148 WeakPolarHBondContact O-CA 3.23Å; T124-S148 WeakPolarHBondContact O-CB 3.29Å; T124-S149 PolarHBondContact N-OG 2.77Å; T124-S149 PolarHBondContact O-N 2.9Å
125P97.9Very high97.4Very high62 Ų6247.1 Ų47.140%0.40325%0.248SC..  trans-71.2160.1179.6-20.935.3000112.3F94 N123 T128F94-P125 HydrophobicContact CE2-CG 4.49Å; F94-P125 VanDerWaalsContact CZ-CD 3.46Å; F94-P125 HydrophobicContact CZ-CG 4.26Å; N123-P125 WeakPolarHBondContact O-CD 3.35Å; N123-P125 VanDerWaalsContact O-N 3.08Å; P125-T128 VanDerWaalsContact O-CG2 3.28Å; P125-T128 WeakPolarHBondContact O-CG2 3.29Å
126Q97.5Very high97.3Very high77 Ų7749.4 Ų49.436%0.3626%0.264SS..THydrogen-bonded Turntrans-67143.1169.6-165.6177.316.400110.2T128 A146Q126-T128 PolarHBondContact O-N 3.48Å; Q126-A146 WeakPolarHBondContact CG-O 3.36Å; Q126-A146 PolarHBondContact NE2-O 3.25Å
127Y97Very high97.2Very high149 Ų14954.3 Ų54.358%0.58429%0.289SS*.THydrogen-bonded Turntrans62.716-179.5-51-58.6000115.9A145 F163Y127-A145 VanDerWaalsContact CA-O 3.31Å; Y127-A145 WeakPolarHBondContact CA-O 3.28Å; Y127-A145 PolarHBondContact N-O 2.97Å; Y127-F163 HydrophobicContact CE1-CE2 4.22Å
128T96.9Very high97.2Very high22 Ų2259.2 Ų59.214%0.13531%0.313CS..  trans-79.7153.1170.3-160.10000111.6F94 T124 P125 Q126 V130 V144 A145F94-T128 HydrophobicContact CD2-CG2 3.74Å; F94-T128 HydrophobicContact CE2-CG2 4.22Å; F94-T128 HydrophobicContact CG-CG2 4.31Å; T124-T128 HydrophobicContact CG2-CG2 3.5Å; P125-T128 VanDerWaalsContact O-CG2 3.28Å; P125-T128 WeakPolarHBondContact O-CG2 3.29Å; Q126-T128 PolarHBondContact O-N 3.48Å; T128-V130 HydrophobicContact CG2-CG1 3.87Å; T128-V144 CarbonylContact O-C 3.55Å; T128-V144 WeakPolarHBondContact O-CA 3.28Å; T128-A145 HydrophobicContact CG2-CB 4.17Å; T128-A145 PolarHBondContact O-N 3.15Å
129G98Very high97.3Very high1 Ų158.8 Ų58.81%0.0131%0.307CS..EExtended strand (participates in β ladder)trans-70.7140.1167.500000110.9K18 Y19 G143K18-G129 WeakPolarHBondContact O-CA 3.34Å; K18-G129 PolarHBondContact O-N 2.66Å; Y19-G129 VanDerWaalsContact CE1-CA 3.49Å; G129-G143 WeakPolarHBondContact CA-O 3.35Å
130V98.4Very high97.4Very high1 Ų152.7 Ų52.71%0.00628%0.28CS..EExtended strand (participates in β ladder)trans-135146.5175.9-53.50000110F94 V96 T124 T128 F142 G143 A145 L162F94-V130 HydrophobicContact CB-CB 4.43Å; F94-V130 HydrophobicContact CB-CG1 3.86Å; F94-V130 WeakPolarHBondContact O-CA 3.37Å; V96-V130 HydrophobicContact CG2-CB 4.22Å; V96-V130 HydrophobicContact CG2-CG1 4.44Å; V96-V130 HydrophobicContact CG2-CG2 3.9Å; T124-V130 HydrophobicContact CG2-CG1 3.8Å; T128-V130 HydrophobicContact CG2-CG1 3.87Å; V130-F142 VanDerWaalsContact O-CA 3.29Å; V130-F142 WeakPolarHBondContact O-CA 3.42Å; V130-F142 WeakPolarHBondContact O-CB 3.01Å; V130-G143 PolarHBondContact N-O 2.91Å; V130-G143 PolarHBondContact O-N 2.94Å; V130-A145 HydrophobicContact CG1-CB 4.08Å; V130-L162 HydrophobicContact CG2-CD1 3.23Å; V130-L162 HydrophobicContact CG2-CD2 4.46Å; V130-L162 HydrophobicContact CG2-CG 4.48Å
131V98.6Very high97.4Very high0 Ų051.6 Ų51.60%028%0.275CS..EExtended strand (participates in β ladder)trans-88.6134.5167.7175.60000109L85 A92 F94 R95 V96 M133 P139L85-V131 HydrophobicContact CD1-CG1 3.98Å; A92-V131 HydrophobicContact CB-CB 3.89Å; A92-V131 HydrophobicContact CB-CG2 3.46Å; A92-V131 VanDerWaalsContact CB-CG2 3.46Å; F94-V131 PolarHBondContact O-N 2.77Å; R95-V131 CarbonylContact C-O 3.57Å; R95-V131 VanDerWaalsContact CA-O 3.25Å; R95-V131 WeakPolarHBondContact CA-O 3.09Å; R95-V131 HydrophobicContact CG-CB 4.44Å; V96-V131 PolarHBondContact N-O 3.49Å; V131-M133 HydrophobicContact CG1-SD 3.58Å; V131-M133 VanDerWaalsContact CG1-SD 3.58Å; V131-P139 HydrophobicContact CG1-CB 4.32Å
132V98.7Very high97.5Very high0 Ų050.5 Ų50.50%027%0.267CS..EExtended strand (participates in β ladder)trans-97.2127.6-178.2-172.60000108.1V96 L98 F106 L140 G141 L162V96-V132 CarbonylContact O-C 3.53Å; V96-V132 WeakPolarHBondContact O-CA 3.41Å; L98-V132 HydrophobicContact CD1-CG1 3.52Å; L98-V132 HydrophobicContact CD2-CG1 4.13Å; L98-V132 HydrophobicContact CG-CG1 3.59Å; F106-V132 HydrophobicContact CD1-CG1 4.01Å; F106-V132 HydrophobicContact CD2-CG1 4.45Å; F106-V132 HydrophobicContact CE1-CB 3.84Å; F106-V132 HydrophobicContact CE1-CG1 3.83Å; F106-V132 HydrophobicContact CE1-CG2 4.16Å; F106-V132 HydrophobicContact CE2-CB 4.36Å; F106-V132 HydrophobicContact CE2-CG1 4.28Å; F106-V132 HydrophobicContact CE2-CG2 3.85Å; F106-V132 HydrophobicContact CG-CG1 4.33Å; F106-V132 HydrophobicContact CZ-CB 3.75Å; F106-V132 HydrophobicContact CZ-CG1 3.98Å; F106-V132 HydrophobicContact CZ-CG2 3.54Å; V132-L140 HydrophobicContact CG1-CB 4.46Å; V132-L140 HydrophobicContact CG1-CD1 4.48Å; V132-L140 PolarHBondContact O-N 2.77Å; V132-G141 PolarHBondContact N-O 3.45Å; V132-G141 PolarHBondContact O-N 3.44Å; V132-L162 HydrophobicContact CG1-CD2 4.5Å; V132-L162 HydrophobicContact CG2-CD2 3.58Å
133M98.5Very high97.6Very high7 Ų744.8 Ų44.83%0.03424%0.236CC..EExtended strand (participates in β ladder)trans-121.1153.8-175.1-50.5-63.9-66.100109.5R95 V96 W97 L98 V131 D137 M138 P139R95-M133 HydrophobicContact CB-CG 4.18Å; R95-M133 HydrophobicContact CG-CG 4.37Å; V96-M133 PolarHBondContact O-N 3.17Å; W97-M133 CarbonylContact C-O 3.59Å; W97-M133 WeakPolarHBondContact CA-O 3.41Å; W97-M133 HydrophobicContact CG-CB 4.12Å; L98-M133 PolarHBondContact N-O 3.07Å; V131-M133 HydrophobicContact CG1-SD 3.58Å; V131-M133 VanDerWaalsContact CG1-SD 3.58Å; M133-D137 HydrophobicContact CE-CB 4.42Å; M133-D137 WeakPolarHBondContact CE-O 3.25Å; M133-M138 CarbonylContact C-O 3.56Å; M133-M138 VanDerWaalsContact CA-O 3.29Å; M133-M138 WeakPolarHBondContact CA-O 3.42Å; M133-P139 HydrophobicContact CE-CB 4.34Å; M133-P139 HydrophobicContact CE-CG 3.83Å; M133-P139 HydrophobicContact SD-CB 3.97Å; M133-P139 HydrophobicContact SD-CG 4.05Å
134N97.7Very high97.7Very high15 Ų1539.7 Ų39.78%0.0821%0.21CC..  trans-87.2178.5160.872.510.1000111.1W97 E103 S136 D137 M138 L140W97-N134 VanDerWaalsContact CD1-O 3.23Å; E103-N134 VanDerWaalsContact OE2-CB 3.27Å; E103-N134 WeakPolarHBondContact OE2-CB 3.46Å; N134-S136 PolarHBondContact O-N 3.39Å; N134-S136 WeakPolarHBondContact OD1-CA 3.34Å; N134-S136 PolarHBondContact OD1-N 3.01Å; N134-D137 PolarHBondContact O-N 3.16Å; N134-D137 PolarHBondContact OD1-N 2.88Å; N134-M138 PolarHBondContact N-O 3.32Å; N134-M138 VanDerWaalsContact OD1-CB 3.28Å; N134-M138 WeakPolarHBondContact OD1-CB 3.44Å; N134-M138 PolarHBondContact OD1-N 2.82Å; N134-L140 HydrophobicContact CB-CD1 3.99Å; N134-L140 HydrophobicContact CB-CD2 4.23Å; N134-L140 HydrophobicContact CB-CG 4.21Å
135M96Very high97.8Very high120 Ų12039.7 Ų39.759%0.59121%0.21SC*.THydrogen-bonded Turntrans-67.2-12-179.2-70-58.3-62.400114.8W97 L98 A118W97-M135 HydrophobicContact CB-SD 4.27Å; L98-M135 WeakPolarHBondContact O-CG 3.29Å; A118-M135 HydrophobicContact CB-CE 4.46Å; A118-M135 HydrophobicContact CB-SD 3.4Å; A118-M135 WeakPolarHBondContact CB-SD 3.31Å
136S96.2Very high97.8Very high100 Ų10037.1 Ų37.170%0.69919%0.194SC*.THydrogen-bonded Turntrans-100.318.7177.7-53.80000112.4N134 M138N134-S136 PolarHBondContact O-N 3.39Å; N134-S136 WeakPolarHBondContact OD1-CA 3.34Å; N134-S136 PolarHBondContact OD1-N 3.01Å; S136-M138 PolarHBondContact O-N 3.3Å
137D95.9Very high97.8Very high107 Ų10736 Ų3657%0.57219%0.188SC*.SBendtrans57.628.7-177.2-66-55.8000114.1W97 M133 N134W97-D137 PolarHBondContact NE1-OD1 3.31Å; M133-D137 HydrophobicContact CE-CB 4.42Å; M133-D137 WeakPolarHBondContact CE-O 3.25Å; N134-D137 PolarHBondContact O-N 3.16Å; N134-D137 PolarHBondContact OD1-N 2.88Å
138M97.4Very high97.8Very high109 Ų10930 Ų3054%0.53717%0.168SC..  trans-88.7128170.1-168.2-179.7-71.100110.4M133 N134 S136 L140M133-M138 CarbonylContact C-O 3.56Å; M133-M138 VanDerWaalsContact CA-O 3.29Å; M133-M138 WeakPolarHBondContact CA-O 3.42Å; N134-M138 PolarHBondContact N-O 3.32Å; N134-M138 VanDerWaalsContact OD1-CB 3.28Å; N134-M138 WeakPolarHBondContact OD1-CB 3.44Å; N134-M138 PolarHBondContact OD1-N 2.82Å; S136-M138 PolarHBondContact O-N 3.3Å; M138-L140 PolarHBondContact O-N 2.67Å
139P98.3Very high97.8Very high35 Ų3529.5 Ų29.523%0.22717%0.165CC..EExtended strand (participates in β ladder)trans-68.9126.3174.4-15.229.6000111.2L85 S89 V131 M133L85-P139 HydrophobicContact CD1-CB 3.89Å; L85-P139 HydrophobicContact CD2-CB 3.91Å; L85-P139 HydrophobicContact CG-CB 3.96Å; S89-P139 WeakPolarHBondContact OG-CG 3.48Å; V131-P139 HydrophobicContact CG1-CB 4.32Å; M133-P139 HydrophobicContact CE-CB 4.34Å; M133-P139 HydrophobicContact CE-CG 3.83Å; M133-P139 HydrophobicContact SD-CB 3.97Å; M133-P139 HydrophobicContact SD-CG 4.05Å
140L98.3Very high97.7Very high1 Ų135 Ų351%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-100-20.6178.2-60.5177.6000112.8L98 E103 F106 L107 V132 N134 M138 D167 I168L98-L140 HydrophobicContact CD1-CD1 4.23Å; E103-L140 HydrophobicContact CB-CD1 4.26Å; E103-L140 HydrophobicContact CG-CD1 3.7Å; E103-L140 HydrophobicContact CG-CD2 4.24Å; F106-L140 HydrophobicContact CD1-CB 4.07Å; F106-L140 HydrophobicContact CE1-CB 4Å; L107-L140 HydrophobicContact CD2-CB 4.31Å; L107-L140 HydrophobicContact CD2-CD2 4.47Å; V132-L140 HydrophobicContact CG1-CB 4.46Å; V132-L140 HydrophobicContact CG1-CD1 4.48Å; V132-L140 PolarHBondContact O-N 2.77Å; N134-L140 HydrophobicContact CB-CD1 3.99Å; N134-L140 HydrophobicContact CB-CD2 4.23Å; N134-L140 HydrophobicContact CB-CG 4.21Å; M138-L140 PolarHBondContact O-N 2.67Å; L140-D167 CarbonylContact O-C 3.58Å; L140-D167 WeakPolarHBondContact O-CA 3.45Å; L140-I168 HydrophobicContact CD2-CD1 4.09Å; L140-I168 PolarHBondContact O-N 2.86Å
141G98.5Very high97.5Very high0 Ų038.9 Ų38.90%021%0.212CC..EExtended strand (participates in β ladder)trans157.4-161.1-171.800000112L85 V132 A166L85-G141 WeakPolarHBondContact CD1-O 3.31Å; V132-G141 PolarHBondContact N-O 3.45Å; V132-G141 PolarHBondContact O-N 3.44Å; G141-A166 CarbonylContact C-O 3.45Å; G141-A166 VanDerWaalsContact CA-O 3.23Å; G141-A166 WeakPolarHBondContact CA-O 3.09Å
142F98.5Very high97.4Very high2 Ų239.2 Ų39.21%0.00921%0.214CC..EExtended strand (participates in β ladder)trans-146.3157.2176.952.8-99.4000111.2Y19 L80 H81 L85 L88 V130 Q165 A166Y19-F142 HydrophobicContact CD1-CB 4.14Å; Y19-F142 HydrophobicContact CE1-CB 3.77Å; Y19-F142 AromaticContact CE1-CD2 3.89Å; Y19-F142 HydrophobicContact CE1-CD2 3.89Å; Y19-F142 HydrophobicContact CE1-CG 4.14Å; Y19-F142 AromaticContact CZ-CD2 3.84Å; L80-F142 HydrophobicContact CB-CE2 3.99Å; L80-F142 HydrophobicContact CB-CZ 3.86Å; H81-F142 WeakPolarHBondContact O-CZ 3.36Å; L85-F142 HydrophobicContact CB-CD1 4.44Å; L85-F142 HydrophobicContact CB-CE1 4.49Å; L85-F142 HydrophobicContact CD1-CD1 4.14Å; L88-F142 HydrophobicContact CD1-CD1 4.02Å; L88-F142 HydrophobicContact CD1-CE1 4.08Å; L88-F142 HydrophobicContact CD1-CG 4.48Å; V130-F142 VanDerWaalsContact O-CA 3.29Å; V130-F142 WeakPolarHBondContact O-CA 3.42Å; V130-F142 WeakPolarHBondContact O-CB 3.01Å; F142-Q165 HydrophobicContact CD2-CB 3.95Å; F142-Q165 HydrophobicContact CE2-CB 4.11Å; F142-Q165 WeakPolarHBondContact O-CB 3.27Å; F142-Q165 PolarHBondContact O-N 3.38Å; F142-A166 HydrophobicContact CD1-CB 4.47Å; F142-A166 HydrophobicContact CD2-CB 4.23Å; F142-A166 HydrophobicContact CE1-CB 3.9Å; F142-A166 HydrophobicContact CE2-CB 3.61Å; F142-A166 HydrophobicContact CZ-CB 3.43Å; F142-A166 VanDerWaalsContact CZ-CB 3.43Å; F142-A166 PolarHBondContact N-O 3.38Å; F142-A166 PolarHBondContact O-N 2.95Å; F142-A166 VanDerWaalsContact O-N 3.11Å
143G98.3Very high97.1Very high0 Ų045.7 Ų45.70%024%0.242CC..EExtended strand (participates in β ladder)trans-152.6-168.4-174.200000112.4Y19 G129 V130 F163Y19-G143 VanDerWaalsContact CE1-O 3.32Å; Y19-G143 WeakPolarHBondContact CE1-O 3.46Å; G129-G143 WeakPolarHBondContact CA-O 3.35Å; V130-G143 PolarHBondContact N-O 2.91Å; V130-G143 PolarHBondContact O-N 2.94Å; G143-F163 CarbonylContact C-O 3.57Å; G143-F163 WeakPolarHBondContact CA-O 3.43Å
144V98.4Very high96.8Very high25 Ų2553 Ų5315%0.15228%0.281CS..EExtended strand (participates in β ladder)trans-124.9124.1176.3176.80000109.3T128 A146 L162 F163 Q165T128-V144 CarbonylContact O-C 3.55Å; T128-V144 WeakPolarHBondContact O-CA 3.28Å; V144-A146 PolarHBondContact O-N 2.93Å; V144-A146 VanDerWaalsContact O-N 3.09Å; V144-L162 WeakPolarHBondContact O-CD1 3.45Å; V144-F163 HydrophobicContact CB-CB 4.39Å; V144-F163 PolarHBondContact N-O 2.97Å; V144-F163 PolarHBondContact O-N 2.89Å; V144-Q165 HydrophobicContact CG2-CG 3.94Å
145A98.4Very high96.7Very high0 Ų053.1 Ų53.10%028%0.282CS..EExtended strand (participates in β ladder)trans-61.1114.3178.400000110.1M120 T124 Y127 T128 V130 K147M120-A145 HydrophobicContact CE-CB 3.88Å; T124-A145 HydrophobicContact CG2-CB 4.04Å; Y127-A145 VanDerWaalsContact CA-O 3.31Å; Y127-A145 WeakPolarHBondContact CA-O 3.28Å; Y127-A145 PolarHBondContact N-O 2.97Å; T128-A145 HydrophobicContact CG2-CB 4.17Å; T128-A145 PolarHBondContact O-N 3.15Å; V130-A145 HydrophobicContact CG1-CB 4.08Å; A145-K147 PolarHBondContact O-N 3.33Å
146A98Very high96.7Very high8 Ų851.9 Ų51.97%0.06628%0.278CS..SBendtrans-74.1-22.3177.800000111.8Q126 V144 I160 V161 F163Q126-A146 WeakPolarHBondContact CG-O 3.36Å; Q126-A146 PolarHBondContact NE2-O 3.25Å; V144-A146 PolarHBondContact O-N 2.93Å; V144-A146 VanDerWaalsContact O-N 3.09Å; A146-I160 HydrophobicContact CB-CG2 4.39Å; A146-V161 PolarHBondContact N-O 3.24Å; A146-F163 HydrophobicContact CB-CD1 4.44Å; A146-F163 HydrophobicContact CB-CD2 3.78Å; A146-F163 HydrophobicContact CB-CE1 4.05Å; A146-F163 HydrophobicContact CB-CE2 3.34Å; A146-F163 HydrophobicContact CB-CG 4.32Å; A146-F163 HydrophobicContact CB-CZ 3.5Å; A146-F163 VanDerWaalsContact CB-CZ 3.5Å
147K97.5Very high96.7Very high54 Ų5450.4 Ų50.424%0.23527%0.266CS..SBendtrans-138.1151.8177.2-73.2-172.1170.5-175.30110.2A145 Q151 V152 T155 T159 V161A145-K147 PolarHBondContact O-N 3.33Å; K147-Q151 HydrophobicContact CB-CB 4.06Å; K147-Q151 HydrophobicContact CD-CB 4.31Å; K147-Q151 HydrophobicContact CG-CB 4.46Å; K147-V152 HydrophobicContact CB-CG2 3.88Å; K147-T155 HydrophobicContact CD-CG2 3.98Å; K147-T155 VanDerWaalsContact CD-OG1 3.31Å; K147-T155 WeakPolarHBondContact CD-OG1 3.44Å; K147-T155 PolarHBondContact NZ-OG1 3.39Å; K147-T159 HydrophobicContact CD-CG2 4.46Å; K147-V161 HydrophobicContact CD-CG1 4.42Å
148S97.4Very high96.8Very high23 Ų2351.6 Ų51.616%0.16127%0.27CS..  trans-68.6159171.861.90000112.1T124 L150 Q151 V152T124-S148 CarbonylContact O-C 3.46Å; T124-S148 WeakPolarHBondContact O-CA 3.23Å; T124-S148 WeakPolarHBondContact O-CB 3.29Å; S148-L150 PolarHBondContact O-N 3.27Å; S148-L150 VanDerWaalsContact O-N 3.16Å; S148-Q151 PolarHBondContact O-N 2.79Å; S148-Q151 VanDerWaalsContact O-N 3.07Å; S148-Q151 VanDerWaalsContact OG-CD 3.29Å; S148-Q151 VanDerWaalsContact OG-CG 3.28Å; S148-Q151 WeakPolarHBondContact OG-CG 3.27Å; S148-Q151 PolarHBondContact OG-N 3.15Å; S148-Q151 PolarHBondContact OG-OE1 3.18Å; S148-V152 VanDerWaalsContact O-CG2 3.29Å; S148-V152 WeakPolarHBondContact O-CG2 3.35Å; S148-V152 PolarHBondContact O-N 3.11Å
149S96.7Very high96.8Very high12 Ų1248.5 Ų48.58%0.08426%0.257CS..Hα-helixtrans-57.2-30.4177.458.60000113.4S121 N123 T124S121-S149 WeakPolarHBondContact O-CB 3.13Å; N123-S149 PolarHBondContact N-OG 3.5Å; N123-S149 VanDerWaalsContact N-OG 3.15Å; T124-S149 PolarHBondContact N-OG 2.77Å; T124-S149 PolarHBondContact O-N 2.9Å
150L95.6Very high96.8Very high116 Ų11650 Ų5061%0.60726%0.263SS*.Hα-helixtrans-70.8-46.7174.1-67.4175.5000112.2S148 V152 K153S148-L150 PolarHBondContact O-N 3.27Å; S148-L150 VanDerWaalsContact O-N 3.16Å; L150-V152 VanDerWaalsContact C-N 3.29Å; L150-V152 PolarHBondContact O-N 2.99Å; L150-K153 PolarHBondContact O-N 3.13Å
151Q95.9Very high96.8Very high83 Ų8350 Ų5039%0.38826%0.262SS..Hα-helixtrans-64.5-34.7179.4-73.3165.5-35.100112.1K147 S148 K153 N154 T155K147-Q151 HydrophobicContact CB-CB 4.06Å; K147-Q151 HydrophobicContact CD-CB 4.31Å; K147-Q151 HydrophobicContact CG-CB 4.46Å; S148-Q151 PolarHBondContact O-N 2.79Å; S148-Q151 VanDerWaalsContact O-N 3.07Å; S148-Q151 VanDerWaalsContact OG-CD 3.29Å; S148-Q151 VanDerWaalsContact OG-CG 3.28Å; S148-Q151 WeakPolarHBondContact OG-CG 3.27Å; S148-Q151 PolarHBondContact OG-N 3.15Å; S148-Q151 PolarHBondContact OG-OE1 3.18Å; Q151-K153 PolarHBondContact O-N 2.77Å; Q151-N154 PolarHBondContact O-N 3Å; Q151-T155 PolarHBondContact O-N 3.05Å; Q151-T155 PolarHBondContact O-OG1 3.2Å
152V95Very high96.8Very high7 Ų750 Ų504%0.04226%0.263CS..Hα-helixtrans-59.5-29.1179.8166.10000112.1R114 M120 K147 S148 L150 N154 V161R114-V152 VanDerWaalsContact CD-CG1 3.47Å; R114-V152 VanDerWaalsContact CD-O 3.27Å; R114-V152 WeakPolarHBondContact CD-O 3.38Å; R114-V152 PolarHBondContact NE-O 3.35Å; M120-V152 HydrophobicContact SD-CB 4.42Å; M120-V152 HydrophobicContact SD-CG1 4.42Å; M120-V152 HydrophobicContact SD-CG2 3.91Å; K147-V152 HydrophobicContact CB-CG2 3.88Å; S148-V152 VanDerWaalsContact O-CG2 3.29Å; S148-V152 WeakPolarHBondContact O-CG2 3.35Å; S148-V152 PolarHBondContact O-N 3.11Å; L150-V152 VanDerWaalsContact C-N 3.29Å; L150-V152 PolarHBondContact O-N 2.99Å; V152-N154 PolarHBondContact O-N 3.22Å; V152-V161 HydrophobicContact CG2-CB 4.14Å; V152-V161 HydrophobicContact CG2-CG1 3.97Å
153K92.1Very high96.8Very high136 Ų13653.5 Ų53.559%0.59128%0.278SS*.Hα-helixtrans-62.8-39.7-178.5-65.3-176.4-174.5-176.70113.4L150 Q151L150-K153 PolarHBondContact O-N 3.13Å; Q151-K153 PolarHBondContact O-N 2.77Å
154N92.7Very high96.8Very high159 Ų15955 Ų5585%0.8529%0.285SS*.THydrogen-bonded Turntrans-109.922.2-175.3-59.7-27000112.5Q151 V152Q151-N154 PolarHBondContact O-N 3Å; V152-N154 PolarHBondContact O-N 3.22Å
155T95.6Very high96.7Very high18 Ų1857.9 Ų57.911%0.1130%0.297CS..SBendtrans-93.9141.7-178.1-75.60000110.9R114 K147 Q151 T159 V161R114-T155 HydrophobicContact CB-CG2 4.21Å; R114-T155 HydrophobicContact CG-CG2 4.43Å; K147-T155 HydrophobicContact CD-CG2 3.98Å; K147-T155 VanDerWaalsContact CD-OG1 3.31Å; K147-T155 WeakPolarHBondContact CD-OG1 3.44Å; K147-T155 PolarHBondContact NZ-OG1 3.39Å; Q151-T155 PolarHBondContact O-N 3.05Å; Q151-T155 PolarHBondContact O-OG1 3.2Å; T155-T159 HydrophobicContact CG2-CG2 3.67Å; T155-V161 HydrophobicContact CG2-CG1 4.1Å
156D97Very high96.7Very high94 Ų9458 Ų5850%0.50330%0.297SS..  trans-54.8137.8174.7179.2-85.2000111.9R114 M158 T159R114-D156 WeakPolarHBondContact CB-O 3.05Å; D156-M158 PolarHBondContact O-N 2.93Å; D156-M158 VanDerWaalsContact O-N 3.11Å; D156-M158 WeakPolarHBondContact OD1-CA 3.33Å; D156-M158 WeakPolarHBondContact OD1-CB 3.43Å; D156-M158 PolarHBondContact OD1-N 3.18Å; D156-T159 WeakPolarHBondContact O-CB 3.27Å; D156-T159 PolarHBondContact O-N 2.81Å; D156-T159 PolarHBondContact O-OG1 2.94Å
157P96.6Very high96.7Very high70 Ų7057.6 Ų57.646%0.45529%0.294SS..THydrogen-bonded Turntrans-54.3-30.2-177.6-27.836000115.3R114 S115R114-P157 PolarHBondContact N-O 2.91Å; S115-P157 WeakPolarHBondContact CB-O 3.49Å; S115-P157 PolarHBondContact N-O 2.83Å; S115-P157 PolarHBondContact OG-O 3.25Å
158M96.8Very high96.7Very high132 Ų13257.6 Ų57.665%0.6530%0.296SS*.THydrogen-bonded Turntrans-89-1-178-60-57.6-67.300113.2L113 D156L113-M158 HydrophobicContact CD1-CE 4.04Å; L113-M158 HydrophobicContact CD1-SD 4.35Å; L113-M158 WeakPolarHBondContact CD2-O 3.46Å; D156-M158 PolarHBondContact O-N 2.93Å; D156-M158 VanDerWaalsContact O-N 3.11Å; D156-M158 WeakPolarHBondContact OD1-CA 3.33Å; D156-M158 WeakPolarHBondContact OD1-CB 3.43Å; D156-M158 PolarHBondContact OD1-N 3.18Å
159T98.1Very high96.6Very high43 Ų4357.1 Ų57.126%0.26430%0.295SS..SBendtrans-77.1136.5176.9-59.20000111L113 R114 K147 T155 D156 V161L113-T159 CarbonylContact C-O 3.56Å; L113-T159 WeakPolarHBondContact CA-O 3.29Å; R114-T159 PolarHBondContact N-O 3.17Å; K147-T159 HydrophobicContact CD-CG2 4.46Å; T155-T159 HydrophobicContact CG2-CG2 3.67Å; D156-T159 WeakPolarHBondContact O-CB 3.27Å; D156-T159 PolarHBondContact O-N 2.81Å; D156-T159 PolarHBondContact O-OG1 2.94Å; T159-V161 PolarHBondContact O-N 2.97Å
160I98.1Very high96.6Very high67 Ų6758.1 Ų58.134%0.34430%0.299SS..EExtended strand (participates in β ladder)trans-65.2125.5169.4-63.4167.1000109.5N111 L113 A146 F163N111-I160 HydrophobicContact CB-CD1 4.24Å; N111-I160 HydrophobicContact CB-CG1 4.25Å; N111-I160 HydrophobicContact CB-CG2 3.8Å; L113-I160 HydrophobicContact CD2-CB 4.49Å; L113-I160 HydrophobicContact CD2-CG1 3.67Å; A146-I160 HydrophobicContact CB-CG2 4.39Å; I160-F163 HydrophobicContact CG2-CD1 3.87Å; I160-F163 HydrophobicContact CG2-CE1 3.77Å
161V98.1Very high96.6Very high0 Ų057.2 Ų57.20%029%0.288CS..EExtended strand (participates in β ladder)trans-117.2-13.8-179.6-700000112.7V112 R114 I117 A146 K147 V152 T155 T159V112-V161 WeakPolarHBondContact O-CG2 3.28Å; V112-V161 PolarHBondContact O-N 2.89Å; R114-V161 HydrophobicContact CB-CG1 3.78Å; R114-V161 HydrophobicContact CB-CG2 4.45Å; I117-V161 HydrophobicContact CD1-CB 4.11Å; I117-V161 HydrophobicContact CD1-CG2 3.31Å; I117-V161 HydrophobicContact CG1-CG2 3.8Å; A146-V161 PolarHBondContact N-O 3.24Å; K147-V161 HydrophobicContact CD-CG1 4.42Å; V152-V161 HydrophobicContact CG2-CB 4.14Å; V152-V161 HydrophobicContact CG2-CG1 3.97Å; T155-V161 HydrophobicContact CG2-CG1 4.1Å; T159-V161 PolarHBondContact O-N 2.97Å
162L98.4Very high96.4Very high2 Ų260.6 Ų60.61%0.0131%0.307CS..EExtended strand (participates in β ladder)trans-143.9122.7178.5174.266.9000109.4V96 V112 V130 V132 V144V96-L162 HydrophobicContact CG1-CD2 4.41Å; V112-L162 HydrophobicContact CB-CB 4.03Å; V112-L162 HydrophobicContact CB-CD2 4.2Å; V112-L162 HydrophobicContact CG2-CB 4.45Å; V112-L162 HydrophobicContact CG2-CD2 3.83Å; V112-L162 HydrophobicContact CG2-CG 4.44Å; V112-L162 PolarHBondContact N-O 3.5Å; V112-L162 PolarHBondContact O-N 3.23Å; V130-L162 HydrophobicContact CG2-CD1 3.23Å; V130-L162 HydrophobicContact CG2-CD2 4.46Å; V130-L162 HydrophobicContact CG2-CG 4.48Å; V132-L162 HydrophobicContact CG1-CD2 4.5Å; V132-L162 HydrophobicContact CG2-CD2 3.58Å; V144-L162 WeakPolarHBondContact O-CD1 3.45Å
163F98.5Very high96.3Very high75 Ų7565.1 Ų65.133%0.32932%0.323SS..EExtended strand (participates in β ladder)trans-81.8128.9170.6-58.7-57.5000110N111 Y127 G143 V144 A146 I160N111-F163 WeakPolarHBondContact OD1-CA 3.34Å; Y127-F163 HydrophobicContact CE1-CE2 4.22Å; G143-F163 CarbonylContact C-O 3.57Å; G143-F163 WeakPolarHBondContact CA-O 3.43Å; V144-F163 HydrophobicContact CB-CB 4.39Å; V144-F163 PolarHBondContact N-O 2.97Å; V144-F163 PolarHBondContact O-N 2.89Å; A146-F163 HydrophobicContact CB-CD1 4.44Å; A146-F163 HydrophobicContact CB-CD2 3.78Å; A146-F163 HydrophobicContact CB-CE1 4.05Å; A146-F163 HydrophobicContact CB-CE2 3.34Å; A146-F163 HydrophobicContact CB-CG 4.32Å; A146-F163 HydrophobicContact CB-CZ 3.5Å; A146-F163 VanDerWaalsContact CB-CZ 3.5Å; I160-F163 HydrophobicContact CG2-CD1 3.87Å; I160-F163 HydrophobicContact CG2-CE1 3.77Å
164H98.4Very high96.2Very high31 Ų3160.5 Ų60.514%0.14431%0.308CS..EExtended strand (participates in β ladder)trans-64143.1172.1170.6-81.4000110.5F106 N111 D167 E170F106-H164 HydrophobicContact CE2-CB 4.39Å; F106-H164 AromaticContact CE2-CD2 3.71Å; N111-H164 PolarHBondContact OD1-N 2.84Å; H164-D167 IonicContact CD2-OD2 2.66Å; H164-D167 IonicContact CE1-OD2 3.91Å; H164-D167 IonicContact NE2-OD2 3.6Å; H164-D167 PolarHBondContact NE2-OD2 2.95Å; H164-E170 IonicContact CE1-OE1 3.53Å
165Q97Very high95.7Very high86 Ų8659.8 Ų59.840%0.40230%0.3SS..EExtended strand (participates in β ladder)trans-130.3-45.7170.6-69.7-67.2-76.200111.9F142 V144F142-Q165 HydrophobicContact CD2-CB 3.95Å; F142-Q165 HydrophobicContact CE2-CB 4.11Å; F142-Q165 WeakPolarHBondContact O-CB 3.27Å; F142-Q165 PolarHBondContact O-N 3.38Å; V144-Q165 HydrophobicContact CG2-CG 3.94Å
166A97.2Very high95.1Very high1 Ų167.7 Ų67.71%0.00834%0.335CS..EExtended strand (participates in β ladder)trans-154.5148.7172.300000111I82 G141 F142 E170I82-A166 HydrophobicContact CB-CB 4.08Å; I82-A166 HydrophobicContact CD1-CB 4.22Å; G141-A166 CarbonylContact C-O 3.45Å; G141-A166 VanDerWaalsContact CA-O 3.23Å; G141-A166 WeakPolarHBondContact CA-O 3.09Å; F142-A166 HydrophobicContact CD1-CB 4.47Å; F142-A166 HydrophobicContact CD2-CB 4.23Å; F142-A166 HydrophobicContact CE1-CB 3.9Å; F142-A166 HydrophobicContact CE2-CB 3.61Å; F142-A166 HydrophobicContact CZ-CB 3.43Å; F142-A166 VanDerWaalsContact CZ-CB 3.43Å; F142-A166 PolarHBondContact N-O 3.38Å; F142-A166 PolarHBondContact O-N 2.95Å; F142-A166 VanDerWaalsContact O-N 3.11Å; A166-E170 VanDerWaalsContact CA-OE1 3.29Å; A166-E170 WeakPolarHBondContact CA-OE1 3.41Å
167D97.8Very high94.4Very high0 Ų066.3 Ų66.30%033%0.331CS..EExtended strand (participates in β ladder)trans-141.8156.2176.870.189.1000112.2I82 F106 L107 L140 H164 G169 E170 R173I82-D167 WeakPolarHBondContact CG1-O 3.41Å; F106-D167 HydrophobicContact CD1-CB 4.02Å; F106-D167 HydrophobicContact CE1-CB 3.61Å; F106-D167 HydrophobicContact CZ-CB 4.11Å; L107-D167 VanDerWaalsContact CA-OD1 3.31Å; L107-D167 WeakPolarHBondContact CA-OD1 3.38Å; L107-D167 HydrophobicContact CD2-CB 4.2Å; L140-D167 CarbonylContact O-C 3.58Å; L140-D167 WeakPolarHBondContact O-CA 3.45Å; H164-D167 IonicContact CD2-OD2 2.66Å; H164-D167 IonicContact CE1-OD2 3.91Å; H164-D167 IonicContact NE2-OD2 3.6Å; H164-D167 PolarHBondContact NE2-OD2 2.95Å; D167-G169 PolarHBondContact O-N 3.42Å; D167-G169 WeakPolarHBondContact OD1-CA 3.4Å; D167-G169 PolarHBondContact OD1-N 3.26Å; D167-E170 VanDerWaalsContact O-CB 3.28Å; D167-E170 WeakPolarHBondContact O-CB 3.32Å; D167-E170 WeakPolarHBondContact O-CG 3.44Å; D167-E170 PolarHBondContact O-N 2.77Å; D167-E170 PolarHBondContact OD1-N 2.89Å; D167-R173 IonicContact OD1-CZ 3.34Å; D167-R173 IonicContact OD1-NH2 3.04Å; D167-R173 PolarHBondContact OD1-NH2 3Å; D167-R173 IonicContact OD2-CZ 3.95Å; D167-R173 IonicContact OD2-NH2 2.79Å; D167-R173 PolarHBondContact OD2-NH2 3.19Å
168I97.2Very high93.6Very high54 Ų5463.1 Ų63.128%0.27731%0.31SS..THydrogen-bonded Turntrans-64.6-17.2-178.660.3175.4000113.6I82 L85 L107 L140 E170 Y171I82-I168 HydrophobicContact CD1-CG2 4.01Å; I82-I168 HydrophobicContact CG1-CG2 4.19Å; L85-I168 HydrophobicContact CD2-CG2 3.67Å; L107-I168 HydrophobicContact CD2-CD1 4.13Å; L107-I168 HydrophobicContact CD2-CG1 3.38Å; L140-I168 HydrophobicContact CD2-CD1 4.09Å; L140-I168 PolarHBondContact O-N 2.86Å; I168-E170 PolarHBondContact O-N 3.29Å; I168-Y171 HydrophobicContact CB-CD2 4.34Å; I168-Y171 HydrophobicContact CG2-CE2 4.44Å; I168-Y171 VanDerWaalsContact O-CD2 3.29Å; I168-Y171 WeakPolarHBondContact O-CD2 3.46Å; I168-Y171 PolarHBondContact O-N 3.4Å
169G96.6Very high92.4Very high14 Ų1461.1 Ų61.114%0.14431%0.305CS..THydrogen-bonded Turntrans-66.2-18.8171.400000113D167 Y171 I172 R173D167-G169 PolarHBondContact O-N 3.42Å; D167-G169 WeakPolarHBondContact OD1-CA 3.4Å; D167-G169 PolarHBondContact OD1-N 3.26Å; G169-Y171 PolarHBondContact O-N 2.95Å; G169-I172 PolarHBondContact O-N 3.34Å; G169-I172 VanDerWaalsContact O-N 3.11Å; G169-R173 PolarHBondContact O-N 3.33Å
170E96Very high92.1Very high33 Ų3362.1 Ų62.115%0.15431%0.307CS..Hα-helixtrans-62.2-25.3174-68.1-176.4-16200113.1I82 H164 A166 D167 I168 I172 R173 S174 I178I82-E170 HydrophobicContact CG2-CB 4.19Å; H164-E170 IonicContact CE1-OE1 3.53Å; A166-E170 VanDerWaalsContact CA-OE1 3.29Å; A166-E170 WeakPolarHBondContact CA-OE1 3.41Å; D167-E170 VanDerWaalsContact O-CB 3.28Å; D167-E170 WeakPolarHBondContact O-CB 3.32Å; D167-E170 WeakPolarHBondContact O-CG 3.44Å; D167-E170 PolarHBondContact O-N 2.77Å; D167-E170 PolarHBondContact OD1-N 2.89Å; I168-E170 PolarHBondContact O-N 3.29Å; E170-I172 PolarHBondContact O-N 2.94Å; E170-I172 VanDerWaalsContact O-N 3.16Å; E170-R173 PolarHBondContact O-N 3.45Å; E170-S174 CarbonylContact O-C 3.59Å; E170-S174 WeakPolarHBondContact O-CA 3.44Å; E170-S174 PolarHBondContact O-N 3.11Å; E170-I178 HydrophobicContact CB-CD1 3.93Å; E170-I178 VanDerWaalsContact O-CD1 3.28Å; E170-I178 WeakPolarHBondContact O-CD1 3.45Å
171Y94.8Very high91.7Very high97 Ų9761.8 Ų61.838%0.3831%0.305SS..Hα-helixtrans-59.7-26.5174.7-73.3-60.4000112.8I82 T83 I168 G169 I178I82-Y171 HydrophobicContact CG1-CE2 4.09Å; I82-Y171 HydrophobicContact CG2-CE1 4.15Å; I82-Y171 HydrophobicContact CG2-CE2 4.28Å; T83-Y171 WeakPolarHBondContact CA-OH 3.41Å; T83-Y171 HydrophobicContact CG2-CE1 3.76Å; T83-Y171 WeakPolarHBondContact CG2-OH 3.32Å; I168-Y171 HydrophobicContact CB-CD2 4.34Å; I168-Y171 HydrophobicContact CG2-CE2 4.44Å; I168-Y171 VanDerWaalsContact O-CD2 3.29Å; I168-Y171 WeakPolarHBondContact O-CD2 3.46Å; I168-Y171 PolarHBondContact O-N 3.4Å; G169-Y171 PolarHBondContact O-N 2.95Å; Y171-I178 HydrophobicContact CD1-CD1 4.05Å; Y171-I178 HydrophobicContact CE1-CG2 4.26Å
172I92.7Very high91.4Very high154 Ų15465.2 Ų65.279%0.7932%0.322SS*.Hα-helixtrans-97.5-42.5176-57.8173.9000110.3G169 E170G169-I172 PolarHBondContact O-N 3.34Å; G169-I172 VanDerWaalsContact O-N 3.11Å; E170-I172 PolarHBondContact O-N 2.94Å; E170-I172 VanDerWaalsContact O-N 3.16Å
173R93.3Very high91Very high101 Ų10168.9 Ų68.938%0.38134%0.34SS..Hα-helixtrans-79.8-19.4-172.8-65.5-174.2-70.499.11.3114.1L107 D167 G169 E170L107-R173 PolarHBondContact O-NE 3.18Å; L107-R173 PolarHBondContact O-NH2 3.34Å; D167-R173 IonicContact OD1-CZ 3.34Å; D167-R173 IonicContact OD1-NH2 3.04Å; D167-R173 PolarHBondContact OD1-NH2 3Å; D167-R173 IonicContact OD2-CZ 3.95Å; D167-R173 IonicContact OD2-NH2 2.79Å; D167-R173 PolarHBondContact OD2-NH2 3.19Å; G169-R173 PolarHBondContact O-N 3.33Å; E170-R173 PolarHBondContact O-N 3.45Å
174S88.9Confident90.5Very high40 Ų4068.6 Ų68.628%0.2834%0.341SS..  trans-149.528.9-165.5-60.70000113.4E170 E176 T177E170-S174 CarbonylContact O-C 3.59Å; E170-S174 WeakPolarHBondContact O-CA 3.44Å; E170-S174 PolarHBondContact O-N 3.11Å; S174-E176 VanDerWaalsContact C-N 3.27Å; S174-E176 PolarHBondContact O-N 2.79Å; S174-E176 VanDerWaalsContact O-N 3.17Å; S174-T177 PolarHBondContact O-N 2.91Å; S174-T177 PolarHBondContact O-OG1 3.11Å
175E82.6Confident90Very high144 Ų14471.1 Ų71.167%0.67335%0.354SS*.Hα-helixtrans-47-46.8-177.6-171.1-179.8179.100112.9T177 I178E175-T177 PolarHBondContact O-N 3.29Å; E175-I178 PolarHBondContact O-N 2.89Å
176E84Confident89.5Confident183 Ų18370 Ų7086%0.85535%0.351SS*.Hα-helixtrans-58-23.7-178.9-61.3-174.5171.800114.2S174S174-E176 VanDerWaalsContact C-N 3.27Å; S174-E176 PolarHBondContact O-N 2.79Å; S174-E176 VanDerWaalsContact O-N 3.17Å
177T81.9Confident88.9Confident66 Ų6675.3 Ų75.341%0.40538%0.377SS..Hα-helixtrans-97.9-19-174.768.10000113.2R42 H81 S174 E175R42-T177 PolarHBondContact NH1-O 3.11Å; H81-T177 PolarHBondContact CE1-O 2.89Å; S174-T177 PolarHBondContact O-N 2.91Å; S174-T177 PolarHBondContact O-OG1 3.11Å; E175-T177 PolarHBondContact O-N 3.29Å
178I80.4Confident88.2Confident2 Ų281.6 Ų81.61%0.0141%0.408CS..Hα-helixtrans-82.5-40.3-172.6-64.3167.5000111.3R42 H81 I82 T83 E170 Y171 E175R42-I178 PolarHBondContact NH1-O 3.01Å; H81-I178 PolarHBondContact ND1-O 3.29Å; I82-I178 HydrophobicContact CG2-CD1 3.8Å; I82-I178 HydrophobicContact CG2-CG1 4.29Å; I82-I178 HydrophobicContact CG2-CG2 4.4Å; T83-I178 HydrophobicContact CG2-CG2 3.37Å; E170-I178 HydrophobicContact CB-CD1 3.93Å; E170-I178 VanDerWaalsContact O-CD1 3.28Å; E170-I178 WeakPolarHBondContact O-CD1 3.45Å; Y171-I178 HydrophobicContact CD1-CD1 4.05Å; Y171-I178 HydrophobicContact CE1-CG2 4.26Å; E175-I178 PolarHBondContact O-N 2.89Å
179V69.5Low87.3Confident91 Ų9184.1 Ų84.155%0.55242%0.42SS*.  trans-1020-176.1-168.90000113.4R42R42-V179 PolarHBondContact NH1-O 2.9Å; R42-V179 PolarHBondContact NH1-OXT 3.35Å; R42-V179 PolarHBondContact NH2-O 3.26Å

Retrieved 179 of 179 residues in 644.4 ms (Link to these results)

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