A0A3Q0KMX5_SCHMA Loading...

Secreted protein

AlphaFold DB , UniProt , Accession A0A3Q0KMX5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 152 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
1M72.4Confident83.6Confident214 Ų214133.5 Ų133.5100%1.05464%0.639SS**  0-50.10-128.7167.47500112.4I3 R4 F5M1-I3 PolarHBondContact O-N 3.46Å; M1-R4 PolarHBondContact O-N 3.14Å; M1-F5 PolarHBondContact O-N 3.14Å
2I82.7Confident83.2Confident132 Ų132130.5 Ų130.568%0.67763%0.628SS**Hα-helixtrans-55.3-43.6-177.5-61.7168.5000113.6R4 F5 L6I2-R4 VanDerWaalsContact C-N 3.34Å; I2-R4 PolarHBondContact O-N 2.85Å; I2-F5 WeakPolarHBondContact O-CB 3.43Å; I2-F5 PolarHBondContact O-N 3.39Å; I2-F5 VanDerWaalsContact O-N 3.14Å; I2-L6 HydrophobicContact CG2-CD1 4.06Å; I2-L6 HydrophobicContact CG2-CG 4.42Å; I2-L6 PolarHBondContact O-N 3.47Å
3I85.1Confident82.4Confident137 Ų137124.9 Ų124.970%0.70361%0.611SS**Hα-helixtrans-61.3-40.3-178.3-61.7172000112M1 F5 L6 L7M1-I3 PolarHBondContact O-N 3.46Å; I3-F5 VanDerWaalsContact C-N 3.33Å; I3-F5 PolarHBondContact O-N 3.35Å; I3-L6 PolarHBondContact O-N 2.88Å; I3-L7 PolarHBondContact O-N 2.86Å; I3-L7 VanDerWaalsContact O-N 3.07Å
4R83.7Confident81.4Confident217 Ų217122.1 Ų122.182%0.81960%0.599SS**Hα-helixtrans-66.7-36.4177.6-73.5-173.7175177.6-2.1111.8M1 I2 Y8M1-R4 PolarHBondContact O-N 3.14Å; I2-R4 VanDerWaalsContact C-N 3.34Å; I2-R4 PolarHBondContact O-N 2.85Å; R4-Y8 WeakPolarHBondContact O-CB 3.09Å; R4-Y8 PolarHBondContact O-N 3.49Å; R4-Y8 VanDerWaalsContact O-N 3.08Å
5F86.4Confident80.1Confident144 Ų144124.1 Ų124.163%0.63260%0.603SS**Hα-helixtrans-66.3-46.4177-173.2-97.4000111.4M1 I2 I3 L7 Y8 C9M1-F5 PolarHBondContact O-N 3.14Å; I2-F5 WeakPolarHBondContact O-CB 3.43Å; I2-F5 PolarHBondContact O-N 3.39Å; I2-F5 VanDerWaalsContact O-N 3.14Å; I3-F5 VanDerWaalsContact C-N 3.33Å; I3-F5 PolarHBondContact O-N 3.35Å; F5-L7 PolarHBondContact O-N 3.02Å; F5-Y8 PolarHBondContact O-N 3.24Å; F5-C9 PolarHBondContact O-N 2.93Å; F5-C9 PolarHBondContact O-SG 3.22Å; F5-C9 VanDerWaalsContact O-SG 3.34Å
6L87.3Confident78.6Confident110 Ų110123.1 Ų123.158%0.57660%0.601SS**Hα-helixtrans-61-42.6176.7-70172.2000112.4I2 I3 Y8 C9 L10I2-L6 HydrophobicContact CG2-CD1 4.06Å; I2-L6 HydrophobicContact CG2-CG 4.42Å; I2-L6 PolarHBondContact O-N 3.47Å; I3-L6 PolarHBondContact O-N 2.88Å; L6-Y8 VanDerWaalsContact C-N 3.31Å; L6-Y8 PolarHBondContact O-N 3.33Å; L6-C9 PolarHBondContact O-N 3.32Å; L6-L10 WeakPolarHBondContact O-CB 3.45Å; L6-L10 PolarHBondContact O-N 3.44Å
7L86.7Confident77Confident105 Ų105124.2 Ų124.255%0.5560%0.604SS.*Hα-helixtrans-63.9-38.9177.7-15099000111.7I3 F5 L10 L11I3-L7 PolarHBondContact O-N 2.86Å; I3-L7 VanDerWaalsContact O-N 3.07Å; F5-L7 PolarHBondContact O-N 3.02Å; L7-L10 PolarHBondContact O-N 2.8Å; L7-L11 HydrophobicContact CD2-CD1 4.21Å; L7-L11 WeakPolarHBondContact O-CB 3.19Å; L7-L11 WeakPolarHBondContact O-CG 3.45Å; L7-L11 PolarHBondContact O-N 2.94Å
8Y86.4Confident75.2Confident157 Ų157123.1 Ų123.162%0.61660%0.601SS**Hα-helixtrans-66-44.1175.7-167-91.4000111.5R4 F5 L6 L10 L11 L12R4-Y8 WeakPolarHBondContact O-CB 3.09Å; R4-Y8 PolarHBondContact O-N 3.49Å; R4-Y8 VanDerWaalsContact O-N 3.08Å; F5-Y8 PolarHBondContact O-N 3.24Å; L6-Y8 VanDerWaalsContact C-N 3.31Å; L6-Y8 PolarHBondContact O-N 3.33Å; Y8-L10 VanDerWaalsContact C-N 3.33Å; Y8-L10 PolarHBondContact O-N 3.34Å; Y8-L11 PolarHBondContact O-N 3.42Å; Y8-L12 HydrophobicContact CE1-CD1 4.46Å; Y8-L12 VanDerWaalsContact O-CB 3.24Å; Y8-L12 WeakPolarHBondContact O-CB 3.27Å; Y8-L12 PolarHBondContact O-N 3.36Å
9C83.4Confident73.3Confident53 Ų53122.9 Ų122.936%0.35860%0.598SS.*Hα-helixtrans-60.6-40.8174.7-690000112.3F5 L6 L12 S13F5-C9 PolarHBondContact O-N 2.93Å; F5-C9 PolarHBondContact O-SG 3.22Å; F5-C9 VanDerWaalsContact O-SG 3.34Å; L6-C9 PolarHBondContact O-N 3.32Å; C9-L12 PolarHBondContact O-N 2.98Å; C9-S13 WeakPolarHBondContact O-CB 3.34Å; C9-S13 PolarHBondContact O-N 3.46Å; C9-S13 PolarHBondContact O-OG 2.84Å
10L86.5Confident71.8Confident104 Ų104121.5 Ų121.555%0.54559%0.593SS.*Hα-helixtrans-65.7-47.1176.9-168.478.5000111.5L6 L7 Y8 L12 S13 I14L6-L10 WeakPolarHBondContact O-CB 3.45Å; L6-L10 PolarHBondContact O-N 3.44Å; L7-L10 PolarHBondContact O-N 2.8Å; Y8-L10 VanDerWaalsContact C-N 3.33Å; Y8-L10 PolarHBondContact O-N 3.34Å; L10-L12 VanDerWaalsContact C-N 3.31Å; L10-L12 PolarHBondContact O-N 3.08Å; L10-S13 WeakPolarHBondContact CA-OG 3.39Å; L10-S13 PolarHBondContact O-N 3.07Å; L10-S13 PolarHBondContact O-OG 3.43Å; L10-I14 HydrophobicContact CG-CD1 4.16Å; L10-I14 VanDerWaalsContact O-CG1 3.32Å; L10-I14 WeakPolarHBondContact O-CG1 3.24Å; L10-I14 PolarHBondContact O-N 3.46Å
11L79.5Confident70.3Confident95 Ų95120.4 Ų120.450%0.49759%0.593SS.*Hα-helixtrans-62.5-39.2176.3-79.7163.4000111.9L7 Y8 K15L7-L11 HydrophobicContact CD2-CD1 4.21Å; L7-L11 WeakPolarHBondContact O-CB 3.19Å; L7-L11 WeakPolarHBondContact O-CG 3.45Å; L7-L11 PolarHBondContact O-N 2.94Å; Y8-L11 PolarHBondContact O-N 3.42Å; L11-K15 WeakPolarHBondContact O-CB 3.19Å; L11-K15 PolarHBondContact O-N 3Å
12L78.3Confident68.7Low98 Ų98112.7 Ų112.751%0.51356%0.556SS.*Hα-helixtrans-65.3-43.2176.9-164.678.4000110.9Y8 C9 L10 K15 L16Y8-L12 HydrophobicContact CE1-CD1 4.46Å; Y8-L12 VanDerWaalsContact O-CB 3.24Å; Y8-L12 WeakPolarHBondContact O-CB 3.27Å; Y8-L12 PolarHBondContact O-N 3.36Å; C9-L12 PolarHBondContact O-N 2.98Å; L10-L12 VanDerWaalsContact C-N 3.31Å; L10-L12 PolarHBondContact O-N 3.08Å; L12-K15 PolarHBondContact O-N 3.44Å; L12-L16 WeakPolarHBondContact O-CB 3.45Å; L12-L16 PolarHBondContact O-N 3.45Å
13S72.8Confident66.6Low58 Ų58112.2 Ų112.241%0.40655%0.554SS.*Hα-helixtrans-68.1-39178.137.80000112.4C9 L10 L16 Q17C9-S13 WeakPolarHBondContact O-CB 3.34Å; C9-S13 PolarHBondContact O-N 3.46Å; C9-S13 PolarHBondContact O-OG 2.84Å; L10-S13 WeakPolarHBondContact CA-OG 3.39Å; L10-S13 PolarHBondContact O-N 3.07Å; L10-S13 PolarHBondContact O-OG 3.43Å; S13-L16 PolarHBondContact O-N 3.44Å; S13-Q17 WeakPolarHBondContact O-CG 3.5Å; S13-Q17 PolarHBondContact O-N 2.93Å
14I68.2Low64.2Low86 Ų86111.1 Ų111.144%0.44155%0.546SS..Hα-helixtrans-62.4-47.7172.3-68.1167.1000110.8L10 L16 Q17 L18L10-I14 HydrophobicContact CG-CD1 4.16Å; L10-I14 VanDerWaalsContact O-CG1 3.32Å; L10-I14 WeakPolarHBondContact O-CG1 3.24Å; L10-I14 PolarHBondContact O-N 3.46Å; I14-L16 VanDerWaalsContact C-N 3.32Å; I14-L16 PolarHBondContact O-N 3.34Å; I14-Q17 PolarHBondContact O-N 3.37Å; I14-L18 HydrophobicContact CG2-CD1 3.97Å; I14-L18 PolarHBondContact O-N 2.96Å
15K62.4Low62.2Low151 Ų151103.3 Ų103.366%0.65752%0.524SS*.Hα-helixtrans-62.5-39.2176.2-82.3-165.3174-172.40112.1L11 L12 L18 H19L11-K15 WeakPolarHBondContact O-CB 3.19Å; L11-K15 PolarHBondContact O-N 3Å; L12-K15 PolarHBondContact O-N 3.44Å; K15-L18 PolarHBondContact O-N 3.43Å; K15-H19 WeakPolarHBondContact O-CB 3.43Å; K15-H19 PolarHBondContact O-N 2.94Å
16L56.2Low60.2Low109 Ų10999.9 Ų99.957%0.57151%0.514SS*.Hα-helixtrans-65.1-44.1178.7-166.672.5000110.7L12 S13 I14 H19 I20L12-L16 WeakPolarHBondContact O-CB 3.45Å; L12-L16 PolarHBondContact O-N 3.45Å; S13-L16 PolarHBondContact O-N 3.44Å; I14-L16 VanDerWaalsContact C-N 3.32Å; I14-L16 PolarHBondContact O-N 3.34Å; L16-H19 PolarHBondContact O-N 2.8Å; L16-I20 HydrophobicContact CG-CD1 4.04Å; L16-I20 WeakPolarHBondContact O-CD1 3.48Å; L16-I20 WeakPolarHBondContact O-CG1 3.44Å; L16-I20 PolarHBondContact O-N 2.88Å
17Q51.5Low58.1Low142 Ų14298.6 Ų98.666%0.66451%0.507SS*.Hα-helixtrans-64-42.6175.2-72.6-153-23.200112.5S13 I14 H19 I20 V21S13-Q17 WeakPolarHBondContact O-CG 3.5Å; S13-Q17 PolarHBondContact O-N 2.93Å; I14-Q17 PolarHBondContact O-N 3.37Å; Q17-H19 VanDerWaalsContact C-N 3.27Å; Q17-H19 PolarHBondContact O-N 3.42Å; Q17-I20 PolarHBondContact O-N 3.41Å; Q17-V21 WeakPolarHBondContact O-CG2 3.41Å; Q17-V21 PolarHBondContact O-N 2.99Å; Q17-V21 VanDerWaalsContact O-N 3.1Å
18L44.1Very low56.1Low104 Ų10497.6 Ų97.655%0.54550%0.502SS..Hα-helixtrans-63.1-31.9173.3-92.1149.5000112.6I14 K15 N22I14-L18 HydrophobicContact CG2-CD1 3.97Å; I14-L18 PolarHBondContact O-N 2.96Å; K15-L18 PolarHBondContact O-N 3.43Å; L18-N22 WeakPolarHBondContact O-CB 3.45Å; L18-N22 VanDerWaalsContact O-CG 3.3Å; L18-N22 PolarHBondContact O-N 3.38Å; L18-N22 PolarHBondContact O-ND2 2.99Å
19H38.9Very low54.7Low119 Ų11996 Ų9655%0.55152%0.521SS*.Hα-helixtrans-75.9-37175.5-118.2-41.7000112.9K15 L16 Q17 N22 L23K15-H19 WeakPolarHBondContact O-CB 3.43Å; K15-H19 PolarHBondContact O-N 2.94Å; L16-H19 PolarHBondContact O-N 2.8Å; Q17-H19 VanDerWaalsContact C-N 3.27Å; Q17-H19 PolarHBondContact O-N 3.42Å; H19-N22 PolarHBondContact O-N 2.91Å; H19-N22 VanDerWaalsContact O-N 3.11Å; H19-L23 PolarHBondContact O-N 2.68Å
20I42.6Very low53.4Low94 Ų9498.7 Ų98.748%0.48253%0.532SS..Hα-helixtrans-62.5-42.6176.4-70.4162.5000110.6L16 Q17 N22L16-I20 HydrophobicContact CG-CD1 4.04Å; L16-I20 WeakPolarHBondContact O-CD1 3.48Å; L16-I20 WeakPolarHBondContact O-CG1 3.44Å; L16-I20 PolarHBondContact O-N 2.88Å; Q17-I20 PolarHBondContact O-N 3.41Å; I20-N22 PolarHBondContact O-N 2.94Å
21V40.8Very low51.6Low99 Ų9996.1 Ų96.160%0.653%0.531SS*.Hα-helixtrans-65.4-28.2175.3175.90000111.9Q17 I87Q17-V21 WeakPolarHBondContact O-CG2 3.41Å; Q17-V21 PolarHBondContact O-N 2.99Å; Q17-V21 VanDerWaalsContact O-N 3.1Å; V21-I87 HydrophobicContact CG1-CD1 4.26Å
22N38.4Very low49.5Very low53 Ų5396.1 Ų96.128%0.28353%0.531SS..Hα-helixtrans-86.5-17.4-170.1-88.9-44.8000115.8L18 H19 I20 R70L18-N22 WeakPolarHBondContact O-CB 3.45Å; L18-N22 VanDerWaalsContact O-CG 3.3Å; L18-N22 PolarHBondContact O-N 3.38Å; L18-N22 PolarHBondContact O-ND2 2.99Å; H19-N22 PolarHBondContact O-N 2.91Å; H19-N22 VanDerWaalsContact O-N 3.11Å; I20-N22 PolarHBondContact O-N 2.94Å; N22-R70 VanDerWaalsContact OD1-CB 3.28Å; N22-R70 WeakPolarHBondContact OD1-CB 3.07Å; N22-R70 WeakPolarHBondContact OD1-CD 2.81Å
23L39.3Very low47.9Very low121 Ų12196 Ų9663%0.63453%0.53SS*.Hα-helixtrans-143.9-5-167.1-90.5143.1000116.9H19 P25H19-L23 PolarHBondContact O-N 2.68Å; L23-P25 VanDerWaalsContact O-CD 3.27Å; L23-P25 WeakPolarHBondContact O-CD 3.44Å
24H35.2Very low46.5Very low114 Ų11496.4 Ų96.453%0.52853%0.527SS..  trans-94.3115.7-178.2-110.2-53.8000112.2T26H24-T26 PolarHBondContact O-N 3.29Å
25P42.1Very low45.3Very low54 Ų5499.8 Ų99.835%0.35154%0.541SS..  trans-50.4131.2141.825.3-32.9000106.4L23 I27 I33L23-P25 VanDerWaalsContact O-CD 3.27Å; L23-P25 WeakPolarHBondContact O-CD 3.44Å; P25-I27 PolarHBondContact O-N 3.34Å; P25-I33 HydrophobicContact CB-CG2 3.76Å; P25-I33 HydrophobicContact CG-CG2 4.17Å
26T44.3Very low44.5Very low71 Ų7198.1 Ų98.144%0.43654%0.535SS..  trans-59.1102.8178-42.50000107.3H24 L28 I34H24-T26 PolarHBondContact O-N 3.29Å; T26-L28 PolarHBondContact O-N 2.92Å; T26-I34 HydrophobicContact CG2-CD1 4.12Å; T26-I34 WeakPolarHBondContact O-CB 3.33Å; T26-I34 WeakPolarHBondContact O-CG1 3.47Å; T26-I34 PolarHBondContact O-N 3.41Å
27I43Very low43.8Very low84 Ų84101.8 Ų101.843%0.43154%0.541SS..BIsolated β-bridgetrans-82110168.6-57.4-179.2000104P25 N32P25-I27 PolarHBondContact O-N 3.34Å; I27-N32 WeakPolarHBondContact CA-O 3.32Å
28L44.8Very low43.7Very low84 Ų8498.3 Ų98.344%0.4453%0.53SS..  trans-61.3159.1173.4-74166000109.2T26 D30 G31 N32 I34T26-L28 PolarHBondContact O-N 2.92Å; L28-D30 WeakPolarHBondContact CB-OD1 3.39Å; L28-D30 PolarHBondContact O-N 3.11Å; L28-G31 PolarHBondContact O-N 3.1Å; L28-N32 HydrophobicContact CD1-CB 4.45Å; L28-N32 PolarHBondContact N-O 2.88Å; L28-I34 HydrophobicContact CD1-CD1 4.02Å; L28-I34 HydrophobicContact CD1-CG1 4.04Å; L28-I34 HydrophobicContact CD2-CD1 4.17Å; L28-I34 HydrophobicContact CG-CD1 3.93Å; L28-I34 HydrophobicContact CG-CG1 4.1Å
29A55.9Low44.2Very low123 Ų12396.4 Ų96.4100%1.01752%0.517SS*.THydrogen-bonded Turntrans-56.6-13.8-177.300000114.3
30D57Low44.6Very low109 Ų10999.6 Ų99.658%0.58352%0.524SS*.THydrogen-bonded Turntrans-94.2417664.2-4000114.3L28 N32L28-D30 WeakPolarHBondContact CB-OD1 3.39Å; L28-D30 PolarHBondContact O-N 3.11Å; D30-N32 VanDerWaalsContact CG-ND2 3.33Å; D30-N32 WeakPolarHBondContact OD1-CB 3.41Å; D30-N32 PolarHBondContact OD1-N 3.3Å; D30-N32 VanDerWaalsContact OD1-N 3.14Å; D30-N32 PolarHBondContact OD1-ND2 3.41Å; D30-N32 PolarHBondContact OD2-ND2 3.38Å
31G48.6Very low45Very low50 Ų5098 Ų9852%0.51551%0.513SS..SBendtrans87.41.3179.500000115L28 I33L28-G31 PolarHBondContact O-N 3.1Å; G31-I33 PolarHBondContact O-N 3.18Å
32N34.4Very low45.6Very low96 Ų9694.9 Ų94.951%0.51350%0.497SS..  trans-75.3124.8179.2-77.4-43000112I27 L28 D30 I34I27-N32 WeakPolarHBondContact CA-O 3.32Å; L28-N32 HydrophobicContact CD1-CB 4.45Å; L28-N32 PolarHBondContact N-O 2.88Å; D30-N32 VanDerWaalsContact CG-ND2 3.33Å; D30-N32 WeakPolarHBondContact OD1-CB 3.41Å; D30-N32 PolarHBondContact OD1-N 3.3Å; D30-N32 VanDerWaalsContact OD1-N 3.14Å; D30-N32 PolarHBondContact OD1-ND2 3.41Å; D30-N32 PolarHBondContact OD2-ND2 3.38Å; N32-I34 PolarHBondContact O-N 3.3Å
33I45.2Very low46.1Very low94 Ų9499.5 Ų99.548%0.48252%0.515SS..BIsolated β-bridgetrans-75.3111173-59.2175.6000108.2P25 G31 H35P25-I33 HydrophobicContact CB-CG2 3.76Å; P25-I33 HydrophobicContact CG-CG2 4.17Å; G31-I33 PolarHBondContact O-N 3.18Å; I33-H35 PolarHBondContact O-N 3.22Å
34I43.2Very low46.9Very low68 Ų68100.7 Ų100.735%0.34951%0.512SS..  trans-70.799.6165.3-57.8-175.7000107.4T26 L28 N32 H36T26-I34 HydrophobicContact CG2-CD1 4.12Å; T26-I34 WeakPolarHBondContact O-CB 3.33Å; T26-I34 WeakPolarHBondContact O-CG1 3.47Å; T26-I34 PolarHBondContact O-N 3.41Å; L28-I34 HydrophobicContact CD1-CD1 4.02Å; L28-I34 HydrophobicContact CD1-CG1 4.04Å; L28-I34 HydrophobicContact CD2-CD1 4.17Å; L28-I34 HydrophobicContact CG-CD1 3.93Å; L28-I34 HydrophobicContact CG-CG1 4.1Å; N32-I34 PolarHBondContact O-N 3.3Å; I34-H36 PolarHBondContact O-N 2.75Å
35H43Very low47.9Very low156 Ų15697.8 Ų97.872%0.72250%0.498SS*.  trans-62118.2156.7-68.1-77000106.7I33 R37I33-H35 PolarHBondContact O-N 3.22Å; H35-R37 VanDerWaalsContact C-N 3.28Å; H35-R37 PolarHBondContact O-N 3.25Å
36H45.5Very low48.5Very low117 Ų11798.9 Ų98.954%0.54250%0.5SS..  trans-55.1101.5166.5-68.6-74.6000106.8I34 T38 H60I34-H36 PolarHBondContact O-N 2.75Å; H36-T38 PolarHBondContact O-N 3.05Å; H36-H60 AromaticContact ND1-NE2 3.84Å
37R41.8Very low48.9Very low185 Ų185101.4 Ų101.470%0.69851%0.507SS*.  trans-57.5119.1-180-168.9-176.9-178.3-167.5-1.9105.5H35 K39H35-R37 VanDerWaalsContact C-N 3.28Å; H35-R37 PolarHBondContact O-N 3.25Å; R37-K39 PolarHBondContact O-N 3.38Å; R37-K39 VanDerWaalsContact O-N 3.09Å
38T49.4Very low49.8Very low70 Ų70104.9 Ų104.943%0.42952%0.519SS..  trans-43.9124.1160.1430000106.3H36 R40 E59H36-T38 PolarHBondContact O-N 3.05Å; T38-R40 WeakPolarHBondContact O-CG 2.87Å; T38-R40 PolarHBondContact O-N 3.33Å; T38-E59 HydrophobicContact CG2-CG 4.5Å
39K54.1Low50.5Low64 Ų64101.6 Ų101.628%0.27850%0.503SS..  trans-49.5102.1-178.3-66.9176.9-178.8171.70108.2R37 W41 F75 E76R37-K39 PolarHBondContact O-N 3.38Å; R37-K39 VanDerWaalsContact O-N 3.09Å; K39-W41 HydrophobicContact CB-CZ2 4.18Å; K39-W41 HydrophobicContact CD-CZ2 4.42Å; K39-F75 VanDerWaalsContact NZ-C 3.28Å; K39-F75 PolarHBondContact NZ-O 3.49Å; K39-E76 HydrophobicContact CD-CB 4.27Å; K39-E76 HydrophobicContact CD-CG 4.15Å; K39-E76 VanDerWaalsContact NZ-CA 3.35Å; K39-E76 VanDerWaalsContact NZ-N 3.17Å
40R47.9Very low50.4Low186 Ų18698.5 Ų98.570%0.70248%0.483SS*.  trans-10092.3-175.5-91.5-171.3174.8-170.4-1.2106.3T38T38-R40 WeakPolarHBondContact O-CG 2.87Å; T38-R40 PolarHBondContact O-N 3.33Å
41W51.7Low50.1Low61 Ų61105.5 Ų105.523%0.23150%0.501CS..  trans-70.4143.3169.6-58.8108.1000110.2K39 E45 I46 E76 P79K39-W41 HydrophobicContact CB-CZ2 4.18Å; K39-W41 HydrophobicContact CD-CZ2 4.42Å; W41-E45 HydrophobicContact CB-CB 4.47Å; W41-E45 HydrophobicContact CE3-CB 4.21Å; W41-E45 VanDerWaalsContact CE3-OE2 3.32Å; W41-I46 HydrophobicContact CB-CD1 4.07Å; W41-I46 HydrophobicContact CB-CG1 3.83Å; W41-I46 HydrophobicContact CG-CG1 4.38Å; W41-E76 HydrophobicContact CH2-CG 4.34Å; W41-E76 WeakPolarHBondContact CH2-OE1 3.28Å; W41-E76 WeakPolarHBondContact CH2-OE2 3.36Å; W41-E76 HydrophobicContact CZ2-CG 3.93Å; W41-E76 WeakPolarHBondContact CZ2-OE1 3.48Å; W41-E76 WeakPolarHBondContact CZ2-OE2 3.47Å; W41-P79 HydrophobicContact CD2-CB 4.13Å; W41-P79 HydrophobicContact CE3-CB 3.86Å; W41-P79 HydrophobicContact CE3-CG 4.24Å; W41-P79 HydrophobicContact CH2-CB 4.49Å; W41-P79 HydrophobicContact CZ3-CB 4.05Å; W41-P79 HydrophobicContact CZ3-CG 4.01Å; W41-P79 PolarHBondContact NE1-O 2.88Å
42A53Low50Low32 Ų32108.5 Ų108.526%0.26450%0.504SS..  trans-70.5143.5160.300000109.2Y44 E45A42-Y44 HydrophobicContact CB-CD1 3.48Å; A42-Y44 VanDerWaalsContact CB-CD1 3.48Å; A42-Y44 HydrophobicContact CB-CE1 3.05Å; A42-Y44 HydrophobicContact CB-CE2 4.31Å; A42-Y44 HydrophobicContact CB-CG 4.26Å; A42-Y44 VanDerWaalsContact CB-CZ 3.49Å; A42-Y44 PolarHBondContact O-N 3.22Å; A42-E45 HydrophobicContact CB-CG 4.33Å; A42-E45 PolarHBondContact N-OE2 2.74Å; A42-E45 WeakPolarHBondContact O-CB 3.23Å; A42-E45 PolarHBondContact O-N 2.79Å
43F48.3Very low50.8Low151 Ų151113.4 Ų113.466%0.66252%0.521SS*.Hα-helixtrans-50.3-34.6-177.9-177.1-105.4000113.4E45 I46 H47F43-E45 VanDerWaalsContact C-N 3.31Å; F43-E45 PolarHBondContact O-N 2.81Å; F43-I46 PolarHBondContact O-N 2.69Å; F43-H47 AromaticContact CD1-CD2 3.98Å; F43-H47 AromaticContact CD1-NE2 3.78Å; F43-H47 AromaticContact CE1-CD2 3.76Å; F43-H47 AromaticContact CE1-CE1 3.35Å; F43-H47 WeakPolarHBondContact CE1-CE1 3.39Å; F43-H47 AromaticContact CE1-NE2 3.08Å; F43-H47 WeakPolarHBondContact CE1-NE2 3.08Å; F43-H47 AromaticContact CE2-NE2 3.46Å; F43-H47 WeakPolarHBondContact CE2-NE2 3.43Å; F43-H47 AromaticContact CZ-CD2 3.83Å; F43-H47 AromaticContact CZ-CE1 3.5Å; F43-H47 AromaticContact CZ-NE2 2.91Å; F43-H47 WeakPolarHBondContact CZ-NE2 3.33Å; F43-H47 PolarHBondContact O-CD2 3.09Å; F43-H47 VanDerWaalsContact O-CD2 3.26Å; F43-H47 PolarHBondContact O-N 3.26Å
44Y56.5Low51.3Low145 Ų145110.3 Ų110.357%0.56951%0.512SS*.Hα-helixtrans-67.4-25.5177.767.1-101.8000114A42A42-Y44 HydrophobicContact CB-CD1 3.48Å; A42-Y44 VanDerWaalsContact CB-CD1 3.48Å; A42-Y44 HydrophobicContact CB-CE1 3.05Å; A42-Y44 HydrophobicContact CB-CE2 4.31Å; A42-Y44 HydrophobicContact CB-CG 4.26Å; A42-Y44 VanDerWaalsContact CB-CZ 3.49Å; A42-Y44 PolarHBondContact O-N 3.22Å
45E55.9Low52.2Low54 Ų54111.6 Ų111.625%0.25251%0.513SS..Hα-helixtrans-75.5-37.5179.2-60175.2131.600110.4W41 A42 F43 K48 C49 P79W41-E45 HydrophobicContact CB-CB 4.47Å; W41-E45 HydrophobicContact CE3-CB 4.21Å; W41-E45 VanDerWaalsContact CE3-OE2 3.32Å; A42-E45 HydrophobicContact CB-CG 4.33Å; A42-E45 PolarHBondContact N-OE2 2.74Å; A42-E45 WeakPolarHBondContact O-CB 3.23Å; A42-E45 PolarHBondContact O-N 2.79Å; F43-E45 VanDerWaalsContact C-N 3.31Å; F43-E45 PolarHBondContact O-N 2.81Å; E45-K48 PolarHBondContact O-N 2.81Å; E45-C49 PolarHBondContact O-SG 2.99Å; E45-C49 VanDerWaalsContact O-SG 3.37Å; E45-P79 HydrophobicContact CB-CB 4.43Å
46I54.1Low53.5Low77 Ų77105.8 Ų105.840%0.39549%0.49SS..Hα-helixtrans-66.6-41.4175.2-58.7173.4000110.8W41 F43 K48 C49W41-I46 HydrophobicContact CB-CD1 4.07Å; W41-I46 HydrophobicContact CB-CG1 3.83Å; W41-I46 HydrophobicContact CG-CG1 4.38Å; F43-I46 PolarHBondContact O-N 2.69Å; I46-K48 PolarHBondContact O-N 2.74Å; I46-C49 WeakPolarHBondContact O-CB 3.38Å; I46-C49 PolarHBondContact O-N 3.38Å; I46-C49 VanDerWaalsContact O-N 3.11Å
47H54.4Low55.2Low124 Ų124100.3 Ų100.357%0.57447%0.465SS*.Hα-helixtrans-60-31.8179.7-86.2-131.2000113.3F43 C49F43-H47 AromaticContact CD1-CD2 3.98Å; F43-H47 AromaticContact CD1-NE2 3.78Å; F43-H47 AromaticContact CE1-CD2 3.76Å; F43-H47 AromaticContact CE1-CE1 3.35Å; F43-H47 WeakPolarHBondContact CE1-CE1 3.39Å; F43-H47 AromaticContact CE1-NE2 3.08Å; F43-H47 WeakPolarHBondContact CE1-NE2 3.08Å; F43-H47 AromaticContact CE2-NE2 3.46Å; F43-H47 WeakPolarHBondContact CE2-NE2 3.43Å; F43-H47 AromaticContact CZ-CD2 3.83Å; F43-H47 AromaticContact CZ-CE1 3.5Å; F43-H47 AromaticContact CZ-NE2 2.91Å; F43-H47 WeakPolarHBondContact CZ-NE2 3.33Å; F43-H47 PolarHBondContact O-CD2 3.09Å; F43-H47 VanDerWaalsContact O-CD2 3.26Å; F43-H47 PolarHBondContact O-N 3.26Å; H47-C49 PolarHBondContact O-N 2.89Å
48K61.1Low56.9Low157 Ų15796.2 Ų96.268%0.68346%0.457SS*.THydrogen-bonded Turntrans-67.8-19.7178.4-71.5-178.7-179.9-178.10113.4E45 I46 G50E45-K48 PolarHBondContact O-N 2.81Å; I46-K48 PolarHBondContact O-N 2.74Å; K48-G50 VanDerWaalsContact C-N 3.33Å; K48-G50 PolarHBondContact O-N 3.36Å
49C60.2Low58.3Low14 Ų1497.1 Ų97.110%0.09546%0.456CS..THydrogen-bonded Turntrans-78.3-9.3-167.9-62.10000115.9E45 I46 H47 R51 I52 C80E45-C49 PolarHBondContact O-SG 2.99Å; E45-C49 VanDerWaalsContact O-SG 3.37Å; I46-C49 WeakPolarHBondContact O-CB 3.38Å; I46-C49 PolarHBondContact O-N 3.38Å; I46-C49 VanDerWaalsContact O-N 3.11Å; H47-C49 PolarHBondContact O-N 2.89Å; C49-R51 PolarHBondContact O-N 3.35Å; C49-I52 PolarHBondContact O-N 3.35Å; C49-C80 HydrophobicContact CB-CB 3.4Å; C49-C80 WeakPolarHBondContact CB-SG 3.27Å; C49-C80 WeakPolarHBondContact SG-CB 3.36Å; C49-C80 CovalentContact SG-SG 1.99Å; C49-C80 PolarHBondContact SG-SG 3.24Å
50G53.8Low59.7Low59 Ų5997.6 Ų97.661%0.60846%0.459SS*.THydrogen-bonded Turntrans52.4-139.5177.800000113.2K48 I52K48-G50 VanDerWaalsContact C-N 3.33Å; K48-G50 PolarHBondContact O-N 3.36Å; G50-I52 PolarHBondContact O-N 2.88Å
51R49.3Very low61.4Low256 Ų25696 Ų9697%0.96645%0.453SS*.THydrogen-bonded Turntrans-69.6-6.9-178.2-78.1-173.4-178.4174.91114.9C49 K53C49-R51 PolarHBondContact O-N 3.35Å; R51-K53 VanDerWaalsContact C-N 3.27Å; R51-K53 PolarHBondContact O-N 2.95Å
52I47Very low62.9Low112 Ų11296 Ų9657%0.57446%0.455SS*.  trans-78.980.8178.5-53177.7000108.6C49 G50C49-I52 PolarHBondContact O-N 3.35Å; G50-I52 PolarHBondContact O-N 2.88Å
53K51.4Low64.5Low200 Ų20094.5 Ų94.587%0.8744%0.443SS*.  trans-94.391.1166.8-65.7-174.1179.7-176.70107.3R51R51-K53 VanDerWaalsContact C-N 3.27Å; R51-K53 PolarHBondContact O-N 2.95Å
54G56.8Low66.3Low28 Ų2889.8 Ų89.829%0.28942%0.421SS..EExtended strand (participates in β ladder)trans-137.529.5-164.800000115.4S56 C80G54-S56 PolarHBondContact O-N 3.43Å; G54-C80 CarbonylContact C-O 3.57Å
55Y61Low67.7Low95 Ų9585.7 Ų85.737%0.37341%0.407SS..EExtended strand (participates in β ladder)trans-64.7109.5174.4-61.1-75.6000109.6L58 P79 S82Y55-L58 HydrophobicContact CD1-CD2 4.05Å; Y55-L58 HydrophobicContact CD2-CD2 4.49Å; Y55-L58 HydrophobicContact CG-CD2 3.97Å; Y55-P79 WeakPolarHBondContact CE1-O 3.45Å; Y55-P79 PolarHBondContact OH-O 2.86Å; Y55-S82 WeakPolarHBondContact CA-OG 3.48Å
56S71.5Confident69.1Low35 Ų3587 Ų8725%0.24541%0.41CS..SBendtrans-77.5-30.2166.478.40000110.3G54 R66 S82 S83G54-S56 PolarHBondContact O-N 3.43Å; S56-R66 PolarHBondContact O-NH1 3.35Å; S56-R66 PolarHBondContact O-NH2 2.04Å; S56-S82 VanDerWaalsContact CB-O 3.26Å; S56-S82 WeakPolarHBondContact CB-O 2.82Å; S56-S82 PolarHBondContact N-O 2.81Å; S56-S82 PolarHBondContact N-OG 2.99Å; S56-S82 PolarHBondContact OG-O 3.23Å; S56-S83 WeakPolarHBondContact OG-CA 3.46Å
57C79.8Confident70.6Confident2 Ų284.7 Ų84.71%0.01440%0.396CS..  trans-147.3144.7-178610000111.9H62 C74 S82C57-H62 HydrophobicContact CB-CB 4.08Å; C57-C74 HydrophobicContact CB-CB 3.73Å; C57-C74 WeakPolarHBondContact CB-SG 3.45Å; C57-C74 PolarHBondContact O-SG 2.89Å; C57-C74 WeakPolarHBondContact SG-CA 3.47Å; C57-C74 WeakPolarHBondContact SG-CB 3.44Å; C57-C74 CovalentContact SG-SG 2.04Å; C57-C74 PolarHBondContact SG-SG 3.4Å; C57-S82 PolarHBondContact N-OG 2.71Å; C57-S82 WeakPolarHBondContact O-CB 3.34Å; C57-S82 PolarHBondContact O-OG 2.64Å
58L76.9Confident72.1Confident99 Ų9981.3 Ų81.352%0.51838%0.382SS..SBendtrans-104.4-37.5174.5-61.3176000110.3Y55 H62Y55-L58 HydrophobicContact CD1-CD2 4.05Å; Y55-L58 HydrophobicContact CD2-CD2 4.49Å; Y55-L58 HydrophobicContact CG-CD2 3.97Å; L58-H62 PolarHBondContact N-ND1 3.11Å
59E79.2Confident73Confident88 Ų8874.6 Ų74.641%0.41135%0.353SS..SBendtrans-126.1158.7-179.1-62.1-179.5-174.100110.5T38 R61 H62 C74T38-E59 HydrophobicContact CG2-CG 4.5Å; E59-R61 PolarHBondContact O-N 3.13Å; E59-H62 WeakPolarHBondContact O-CB 3.48Å; E59-H62 PolarHBondContact O-N 3.41Å; E59-H62 VanDerWaalsContact O-N 3.13Å; E59-C74 WeakPolarHBondContact O-CB 3.4Å
60H83.8Confident74.1Confident75 Ų7579.3 Ų79.335%0.34737%0.368SS..Hα-helixtrans-58.5-33.4174.4-56.9-48.2000111.9H36 H62 C63 Y64 C74H36-H60 AromaticContact ND1-NE2 3.84Å; H60-H62 VanDerWaalsContact C-N 3.27Å; H60-H62 PolarHBondContact O-N 2.94Å; H60-C63 WeakPolarHBondContact O-CB 3.43Å; H60-C63 PolarHBondContact O-N 3.48Å; H60-Y64 PolarHBondContact O-N 3.27Å; H60-C74 PolarHBondContact CE1-O 3.28Å; H60-C74 PolarHBondContact ND1-N 3.47Å; H60-C74 VanDerWaalsContact ND1-N 3.15Å; H60-C74 PolarHBondContact ND1-O 3.4Å
61R83Confident75.5Confident151 Ų15179.6 Ų79.657%0.5736%0.356SS*.Hα-helixtrans-55.3-38.6175.6-179.9178.7166.3-173.6-6.7112.8E59 C63 Y64 E65E59-R61 PolarHBondContact O-N 3.13Å; R61-C63 PolarHBondContact O-N 2.9Å; R61-Y64 WeakPolarHBondContact O-CB 3.35Å; R61-Y64 PolarHBondContact O-N 3.05Å; R61-Y64 VanDerWaalsContact O-N 3.13Å; R61-E65 HydrophobicContact CG-CG 4.18Å; R61-E65 IonicContact CZ-OE1 2.94Å; R61-E65 IonicContact NE-OE1 3.69Å; R61-E65 PolarHBondContact NE-OE1 2.89Å; R61-E65 IonicContact NE-OE2 3.14Å; R61-E65 IonicContact NH2-OE1 3.11Å; R61-E65 PolarHBondContact NH2-OE1 3.22Å; R61-E65 WeakPolarHBondContact O-CG 3.23Å; R61-E65 PolarHBondContact O-N 3.28Å
62H83.8Confident77.2Confident62 Ų6267.8 Ų67.829%0.28731%0.312SS..Hα-helixtrans-61.7-34.4178.8-64.6-179.4000112C57 L58 E59 H60 R66C57-H62 HydrophobicContact CB-CB 4.08Å; L58-H62 PolarHBondContact N-ND1 3.11Å; E59-H62 WeakPolarHBondContact O-CB 3.48Å; E59-H62 PolarHBondContact O-N 3.41Å; E59-H62 VanDerWaalsContact O-N 3.13Å; H60-H62 VanDerWaalsContact C-N 3.27Å; H60-H62 PolarHBondContact O-N 2.94Å; H62-R66 WeakPolarHBondContact O-CB 3.3Å; H62-R66 PolarHBondContact O-N 2.96Å
63C86.7Confident79.1Confident0 Ų063.8 Ų63.80%029%0.293CS..Hα-helixtrans-72.1-40.1176.5-62.80000111.7H60 R61 Y67 M72 C74 C84H60-C63 WeakPolarHBondContact O-CB 3.43Å; H60-C63 PolarHBondContact O-N 3.48Å; R61-C63 PolarHBondContact O-N 2.9Å; C63-Y67 WeakPolarHBondContact O-CB 2.99Å; C63-Y67 WeakPolarHBondContact O-CD2 3.19Å; C63-Y67 PolarHBondContact O-N 3.19Å; C63-M72 HydrophobicContact CB-CB 4.25Å; C63-C74 VanDerWaalsContact SG-CA 3.51Å; C63-C74 PolarHBondContact SG-N 3.2Å; C63-C74 VanDerWaalsContact SG-N 3.41Å; C63-C84 WeakPolarHBondContact CA-SG 3.4Å; C63-C84 HydrophobicContact CB-CB 3.68Å; C63-C84 WeakPolarHBondContact CB-SG 3.01Å; C63-C84 WeakPolarHBondContact SG-CA 3.44Å; C63-C84 WeakPolarHBondContact SG-CB 3.4Å; C63-C84 CovalentContact SG-SG 2.03Å; C63-C84 PolarHBondContact SG-SG 2.94Å
64Y85.4Confident80.7Confident53 Ų5354.5 Ų54.521%0.20825%0.253CS..Hα-helixtrans-60.2-50172.3167.2-107.9000111.6H60 R61 R66 L68 R70H60-Y64 PolarHBondContact O-N 3.27Å; R61-Y64 WeakPolarHBondContact O-CB 3.35Å; R61-Y64 PolarHBondContact O-N 3.05Å; R61-Y64 VanDerWaalsContact O-N 3.13Å; Y64-R66 VanDerWaalsContact C-N 3.34Å; Y64-R66 PolarHBondContact O-N 3.13Å; Y64-L68 WeakPolarHBondContact O-CA 2.97Å; Y64-L68 PolarHBondContact O-N 3.37Å; Y64-R70 HydrophobicContact CD2-CG 3.98Å; Y64-R70 HydrophobicContact CE2-CG 4.03Å
65E85.9Confident81.9Confident59 Ų5955.6 Ų55.628%0.27625%0.25SC..Hα-helixtrans-64.7-39.1-179.4-70174.8156.400112R61R61-E65 HydrophobicContact CG-CG 4.18Å; R61-E65 IonicContact CZ-OE1 2.94Å; R61-E65 IonicContact NE-OE1 3.69Å; R61-E65 PolarHBondContact NE-OE1 2.89Å; R61-E65 IonicContact NE-OE2 3.14Å; R61-E65 IonicContact NH2-OE1 3.11Å; R61-E65 PolarHBondContact NH2-OE1 3.22Å; R61-E65 WeakPolarHBondContact O-CG 3.23Å; R61-E65 PolarHBondContact O-N 3.28Å
66R86Confident82.7Confident81 Ų8154.1 Ų54.131%0.30625%0.246SC..Hα-helixtrans-67.2-50.3178.5-175.5174.9-70.4143.62.4111.9S56 H62 Y64 I117 R121S56-R66 PolarHBondContact O-NH1 3.35Å; S56-R66 PolarHBondContact O-NH2 2.04Å; H62-R66 WeakPolarHBondContact O-CB 3.3Å; H62-R66 PolarHBondContact O-N 2.96Å; Y64-R66 VanDerWaalsContact C-N 3.34Å; Y64-R66 PolarHBondContact O-N 3.13Å; R66-I117 HydrophobicContact CG-CD1 3.83Å; R66-I117 HydrophobicContact CG-CG1 4.03Å; R66-I117 HydrophobicContact CG-CG2 4.27Å; R66-I117 WeakPolarHBondContact O-CG2 3.02Å; R66-R121 VanDerWaalsContact O-CZ 3.27Å; R66-R121 PolarHBondContact O-NE 2.9Å; R66-R121 PolarHBondContact O-NH2 3.12Å
67Y86.4Confident82.9Confident29 Ų2953.7 Ų53.711%0.11424%0.242CC..Hα-helixtrans-102.8-8.7-170.2-64.3-77.7000114.6C63 R69 M72 C84 I117 V120C63-Y67 WeakPolarHBondContact O-CB 2.99Å; C63-Y67 WeakPolarHBondContact O-CD2 3.19Å; C63-Y67 PolarHBondContact O-N 3.19Å; Y67-R69 VanDerWaalsContact O-CG 3.27Å; Y67-R69 WeakPolarHBondContact O-CG 3.36Å; Y67-R69 PolarHBondContact O-N 3.41Å; Y67-M72 WeakPolarHBondContact CB-SD 3.35Å; Y67-M72 HydrophobicContact CD1-CE 4.32Å; Y67-M72 HydrophobicContact CD1-SD 4.2Å; Y67-M72 HydrophobicContact CD2-CE 3.65Å; Y67-M72 HydrophobicContact CD2-SD 3.71Å; Y67-M72 HydrophobicContact CE2-CE 3.91Å; Y67-M72 HydrophobicContact CG-CE 3.87Å; Y67-M72 HydrophobicContact CG-SD 3.5Å; Y67-M72 VanDerWaalsContact CG-SD 3.5Å; Y67-C84 HydrophobicContact CD2-CB 3.96Å; Y67-C84 HydrophobicContact CE2-CB 3.46Å; Y67-C84 VanDerWaalsContact CE2-CB 3.46Å; Y67-I117 HydrophobicContact CE1-CB 4.37Å; Y67-I117 HydrophobicContact CE1-CG1 4Å; Y67-V120 HydrophobicContact CD1-CB 3.79Å; Y67-V120 HydrophobicContact CD1-CG1 3.72Å; Y67-V120 HydrophobicContact CD1-CG2 4.22Å; Y67-V120 HydrophobicContact CE1-CB 4.29Å; Y67-V120 HydrophobicContact CE1-CG2 4.29Å; Y67-V120 HydrophobicContact CG-CG1 4.27Å
68L84.3Confident82.5Confident53 Ų5359 Ų5928%0.27726%0.262SS..  trans57.133.1-175.1-56.2176.8000113.4Y64 L135Y64-L68 WeakPolarHBondContact O-CA 2.97Å; Y64-L68 PolarHBondContact O-N 3.37Å; L68-L135 WeakPolarHBondContact O-CD2 3.3Å
69R81.7Confident82.1Confident16 Ų1655.5 Ų55.56%0.0625%0.246CC..  trans-126.9138.7178.1-37.8-161.3-43.5118.421.9111.4Y67 D71 M72 V120 T124Y67-R69 VanDerWaalsContact O-CG 3.27Å; Y67-R69 WeakPolarHBondContact O-CG 3.36Å; Y67-R69 PolarHBondContact O-N 3.41Å; R69-D71 WeakPolarHBondContact CB-OD1 3.46Å; R69-D71 IonicContact CZ-OD1 3.11Å; R69-D71 IonicContact CZ-OD2 2.74Å; R69-D71 IonicContact NE-OD1 2.64Å; R69-D71 VanDerWaalsContact NH1-CG 3.33Å; R69-D71 IonicContact NH1-OD1 2.78Å; R69-D71 PolarHBondContact NH1-OD1 2.87Å; R69-D71 VanDerWaalsContact NH1-OD1 3.11Å; R69-D71 IonicContact NH1-OD2 3.95Å; R69-D71 PolarHBondContact NH1-OD2 3.15Å; R69-D71 PolarHBondContact NH2-O 3.03Å; R69-D71 IonicContact NH2-OD1 2.71Å; R69-D71 PolarHBondContact NH2-OD1 3.06Å; R69-D71 IonicContact NH2-OD2 2.69Å; R69-D71 PolarHBondContact NH2-OD2 3.19Å; R69-M72 HydrophobicContact CB-CG 4.11Å; R69-M72 HydrophobicContact CB-SD 4.33Å; R69-M72 HydrophobicContact CG-SD 4.25Å; R69-M72 PolarHBondContact NE-SD 2.92Å; R69-V120 HydrophobicContact CG-CG1 4.34Å; R69-T124 WeakPolarHBondContact CD-OG1 3.21Å; R69-T124 HydrophobicContact CG-CG2 3.99Å; R69-T124 WeakPolarHBondContact CG-OG1 3.41Å
70R81.9Confident81.6Confident112 Ų11251.5 Ų51.542%0.42323%0.228SC..THydrogen-bonded Turntrans-89.5-17.4-179.6-62.1-170.6179.3-179.6-4.7113.4N22 Y64 M72N22-R70 VanDerWaalsContact OD1-CB 3.28Å; N22-R70 WeakPolarHBondContact OD1-CB 3.07Å; N22-R70 WeakPolarHBondContact OD1-CD 2.81Å; Y64-R70 HydrophobicContact CD2-CG 3.98Å; Y64-R70 HydrophobicContact CE2-CG 4.03Å; R70-M72 PolarHBondContact O-N 3.49Å
71D83.5Confident81.2Confident66 Ų6649.7 Ų49.735%0.35322%0.22SC..THydrogen-bonded Turntrans-88.518.917464.8-40.1000112.4R69 F86 I87R69-D71 WeakPolarHBondContact CB-OD1 3.46Å; R69-D71 IonicContact CZ-OD1 3.11Å; R69-D71 IonicContact CZ-OD2 2.74Å; R69-D71 IonicContact NE-OD1 2.64Å; R69-D71 VanDerWaalsContact NH1-CG 3.33Å; R69-D71 IonicContact NH1-OD1 2.78Å; R69-D71 PolarHBondContact NH1-OD1 2.87Å; R69-D71 VanDerWaalsContact NH1-OD1 3.11Å; R69-D71 IonicContact NH1-OD2 3.95Å; R69-D71 PolarHBondContact NH1-OD2 3.15Å; R69-D71 PolarHBondContact NH2-O 3.03Å; R69-D71 IonicContact NH2-OD1 2.71Å; R69-D71 PolarHBondContact NH2-OD1 3.06Å; R69-D71 IonicContact NH2-OD2 2.69Å; R69-D71 PolarHBondContact NH2-OD2 3.19Å; D71-F86 WeakPolarHBondContact O-CA 2.91Å; D71-I87 PolarHBondContact O-N 2.87Å
72M86.1Confident81Confident8 Ų842.7 Ų42.74%0.03919%0.194CC..EExtended strand (participates in β ladder)trans-111.9135.9167.4-64.9-173.579.400110.8C63 Y67 R69 R70 C84 I85 F86 V120C63-M72 HydrophobicContact CB-CB 4.25Å; Y67-M72 WeakPolarHBondContact CB-SD 3.35Å; Y67-M72 HydrophobicContact CD1-CE 4.32Å; Y67-M72 HydrophobicContact CD1-SD 4.2Å; Y67-M72 HydrophobicContact CD2-CE 3.65Å; Y67-M72 HydrophobicContact CD2-SD 3.71Å; Y67-M72 HydrophobicContact CE2-CE 3.91Å; Y67-M72 HydrophobicContact CG-CE 3.87Å; Y67-M72 HydrophobicContact CG-SD 3.5Å; Y67-M72 VanDerWaalsContact CG-SD 3.5Å; R69-M72 HydrophobicContact CB-CG 4.11Å; R69-M72 HydrophobicContact CB-SD 4.33Å; R69-M72 HydrophobicContact CG-SD 4.25Å; R69-M72 PolarHBondContact NE-SD 2.92Å; R70-M72 PolarHBondContact O-N 3.49Å; M72-C84 HydrophobicContact CE-CB 3.91Å; M72-I85 CarbonylContact C-O 3.54Å; M72-I85 VanDerWaalsContact CA-O 3.23Å; M72-I85 WeakPolarHBondContact CA-O 3.41Å; M72-F86 HydrophobicContact CE-CD2 4.21Å; M72-F86 HydrophobicContact CE-CE2 4.04Å; M72-F86 HydrophobicContact SD-CE2 4.43Å; M72-V120 HydrophobicContact SD-CG1 4.12Å
73V86.3Confident81Confident28 Ų2842 Ų4217%0.1720%0.196CC..EExtended strand (participates in β ladder)trans-125.5145.6178.9-67.80000110.3F75 C84 I85 I87 L90V73-F75 PolarHBondContact O-N 3.25Å; V73-F75 VanDerWaalsContact O-N 3.11Å; V73-C84 WeakPolarHBondContact O-CA 3.17Å; V73-I85 HydrophobicContact CG2-CG2 3.9Å; V73-I85 PolarHBondContact N-O 3Å; V73-I85 PolarHBondContact O-N 3.2Å; V73-I87 HydrophobicContact CB-CG1 4.48Å; V73-I87 HydrophobicContact CG1-CD1 3.89Å; V73-I87 HydrophobicContact CG1-CG1 3.69Å; V73-I87 HydrophobicContact CG2-CG1 4.05Å; V73-L90 HydrophobicContact CG2-CD1 3.81Å
74C84.3Confident80.9Confident5 Ų542.6 Ų42.63%0.03420%0.201CC..EExtended strand (participates in β ladder)trans-67.1106.6167-172.40000110.6C57 E59 H60 C63C57-C74 HydrophobicContact CB-CB 3.73Å; C57-C74 WeakPolarHBondContact CB-SG 3.45Å; C57-C74 PolarHBondContact O-SG 2.89Å; C57-C74 WeakPolarHBondContact SG-CA 3.47Å; C57-C74 WeakPolarHBondContact SG-CB 3.44Å; C57-C74 CovalentContact SG-SG 2.04Å; C57-C74 PolarHBondContact SG-SG 3.4Å; E59-C74 WeakPolarHBondContact O-CB 3.4Å; H60-C74 PolarHBondContact CE1-O 3.28Å; H60-C74 PolarHBondContact ND1-N 3.47Å; H60-C74 VanDerWaalsContact ND1-N 3.15Å; H60-C74 PolarHBondContact ND1-O 3.4Å; C63-C74 VanDerWaalsContact SG-CA 3.51Å; C63-C74 PolarHBondContact SG-N 3.2Å; C63-C74 VanDerWaalsContact SG-N 3.41Å
75F83.4Confident80.9Confident50 Ų5040.7 Ų40.722%0.21919%0.194CC..EExtended strand (participates in β ladder)trans-97.8145.1177.2177.5-108000110.6K39 V73 V77 S82 S83 I85 L90 L96 I100K39-F75 VanDerWaalsContact NZ-C 3.28Å; K39-F75 PolarHBondContact NZ-O 3.49Å; V73-F75 PolarHBondContact O-N 3.25Å; V73-F75 VanDerWaalsContact O-N 3.11Å; F75-V77 HydrophobicContact CD1-CG2 3.79Å; F75-V77 HydrophobicContact CE1-CG2 3.91Å; F75-S82 CarbonylContact O-C 3.59Å; F75-S82 VanDerWaalsContact O-CA 3.26Å; F75-S82 WeakPolarHBondContact O-CA 3.41Å; F75-S83 WeakPolarHBondContact CA-O 3.41Å; F75-S83 PolarHBondContact N-O 2.94Å; F75-S83 PolarHBondContact O-N 2.94Å; F75-I85 HydrophobicContact CB-CB 4.1Å; F75-I85 HydrophobicContact CB-CG2 3.43Å; F75-I85 VanDerWaalsContact CB-CG2 3.43Å; F75-I85 HydrophobicContact CG-CG2 4.09Å; F75-L90 HydrophobicContact CD2-CD2 3.71Å; F75-L90 HydrophobicContact CE2-CD2 3.9Å; F75-L90 HydrophobicContact CG-CD2 4.3Å; F75-L96 HydrophobicContact CE1-CD1 4.35Å; F75-L96 HydrophobicContact CZ-CD2 4.32Å; F75-I100 HydrophobicContact CE1-CD1 4.01Å; F75-I100 HydrophobicContact CZ-CD1 4.17Å
76E77Confident80.9Confident65 Ų6540.9 Ų40.930%0.30419%0.194SC..EExtended strand (participates in β ladder)trans-99.1123.4175.8-157.5-166.1120.300109.9K39 W41K39-E76 HydrophobicContact CD-CB 4.27Å; K39-E76 HydrophobicContact CD-CG 4.15Å; K39-E76 VanDerWaalsContact NZ-CA 3.35Å; K39-E76 VanDerWaalsContact NZ-N 3.17Å; W41-E76 HydrophobicContact CH2-CG 4.34Å; W41-E76 WeakPolarHBondContact CH2-OE1 3.28Å; W41-E76 WeakPolarHBondContact CH2-OE2 3.36Å; W41-E76 HydrophobicContact CZ2-CG 3.93Å; W41-E76 WeakPolarHBondContact CZ2-OE1 3.48Å; W41-E76 WeakPolarHBondContact CZ2-OE2 3.47Å
77V75.5Confident80.9Confident25 Ų2539.2 Ų39.215%0.15219%0.191CC..EExtended strand (participates in β ladder)trans-97.6-37.1176.8-174.90000110F75 L81 I100 L103 L104F75-V77 HydrophobicContact CD1-CG2 3.79Å; F75-V77 HydrophobicContact CE1-CG2 3.91Å; V77-L81 HydrophobicContact CB-CB 4.41Å; V77-L81 HydrophobicContact CB-CD2 4.08Å; V77-L81 HydrophobicContact CB-CG 4.13Å; V77-L81 HydrophobicContact CG1-CD2 4.05Å; V77-L81 PolarHBondContact N-O 3.31Å; V77-I100 HydrophobicContact CG1-CG1 4.35Å; V77-I100 HydrophobicContact CG1-CG2 4.18Å; V77-L103 HydrophobicContact CG1-CD2 4.48Å; V77-L104 HydrophobicContact CG1-CD1 3.94Å; V77-L104 HydrophobicContact CG1-CD2 4Å; V77-L104 HydrophobicContact CG1-CG 3.97Å
78Y71.4Confident80.6Confident113 Ų11341.1 Ų41.144%0.44321%0.212SC..EExtended strand (participates in β ladder)trans-155.1159.5178.9-166.7-106.4000108.5C80 L81Y78-C80 PolarHBondContact O-N 2.91Å; Y78-L81 PolarHBondContact N-O 2.94Å; Y78-L81 VanDerWaalsContact N-O 3.08Å; Y78-L81 CarbonylContact O-C 3.45Å; Y78-L81 PolarHBondContact O-N 2.9Å
79P67.8Low80.5Confident27 Ų2741 Ų4118%0.17521%0.21CC..THydrogen-bonded Turntrans-46.7-30.7-179.9-35.637.7000115.8W41 E45 Y55W41-P79 HydrophobicContact CD2-CB 4.13Å; W41-P79 HydrophobicContact CE3-CB 3.86Å; W41-P79 HydrophobicContact CE3-CG 4.24Å; W41-P79 HydrophobicContact CH2-CB 4.49Å; W41-P79 HydrophobicContact CZ3-CB 4.05Å; W41-P79 HydrophobicContact CZ3-CG 4.01Å; W41-P79 PolarHBondContact NE1-O 2.88Å; E45-P79 HydrophobicContact CB-CB 4.43Å; Y55-P79 WeakPolarHBondContact CE1-O 3.45Å; Y55-P79 PolarHBondContact OH-O 2.86Å
80C70Confident80.5Confident4 Ų443.2 Ų43.23%0.02722%0.223CC..THydrogen-bonded Turntrans-114.610.5177.6-60.80000115.3C49 G54 Y78C49-C80 HydrophobicContact CB-CB 3.4Å; C49-C80 WeakPolarHBondContact CB-SG 3.27Å; C49-C80 WeakPolarHBondContact SG-CB 3.36Å; C49-C80 CovalentContact SG-SG 1.99Å; C49-C80 PolarHBondContact SG-SG 3.24Å; G54-C80 CarbonylContact C-O 3.57Å; Y78-C80 PolarHBondContact O-N 2.91Å
81L74.9Confident80.7Confident37 Ų3745.5 Ų45.519%0.19424%0.238CC..EExtended strand (participates in β ladder)trans-129.1109.9177-173.763000109.8V77 Y78 L103 L104V77-L81 HydrophobicContact CB-CB 4.41Å; V77-L81 HydrophobicContact CB-CD2 4.08Å; V77-L81 HydrophobicContact CB-CG 4.13Å; V77-L81 HydrophobicContact CG1-CD2 4.05Å; V77-L81 PolarHBondContact N-O 3.31Å; Y78-L81 PolarHBondContact N-O 2.94Å; Y78-L81 VanDerWaalsContact N-O 3.08Å; Y78-L81 CarbonylContact O-C 3.45Å; Y78-L81 PolarHBondContact O-N 2.9Å; L81-L103 HydrophobicContact CD2-CD2 3.89Å; L81-L103 HydrophobicContact CD2-CG 4.31Å; L81-L104 HydrophobicContact CD2-CD2 3.76Å
82S79.3Confident80.8Confident3 Ų345.7 Ų45.72%0.02124%0.239CC..EExtended strand (participates in β ladder)trans-116.1142.8171.256.40000109.4Y55 S56 C57 F75Y55-S82 WeakPolarHBondContact CA-OG 3.48Å; S56-S82 VanDerWaalsContact CB-O 3.26Å; S56-S82 WeakPolarHBondContact CB-O 2.82Å; S56-S82 PolarHBondContact N-O 2.81Å; S56-S82 PolarHBondContact N-OG 2.99Å; S56-S82 PolarHBondContact OG-O 3.23Å; C57-S82 PolarHBondContact N-OG 2.71Å; C57-S82 WeakPolarHBondContact O-CB 3.34Å; C57-S82 PolarHBondContact O-OG 2.64Å; F75-S82 CarbonylContact O-C 3.59Å; F75-S82 VanDerWaalsContact O-CA 3.26Å; F75-S82 WeakPolarHBondContact O-CA 3.41Å
83S82.5Confident80.9Confident47 Ų4748.2 Ų48.233%0.32926%0.262SS..EExtended strand (participates in β ladder)trans-132.7149.6176.8-161.50000111.3S56 F75S56-S83 WeakPolarHBondContact OG-CA 3.46Å; F75-S83 WeakPolarHBondContact CA-O 3.41Å; F75-S83 PolarHBondContact N-O 2.94Å; F75-S83 PolarHBondContact O-N 2.94Å
84C85.1Confident80.9Confident13 Ų1354.8 Ų54.89%0.08829%0.29CS..EExtended strand (participates in β ladder)trans-80.5121.5167.8-63.40000109.1C63 Y67 M72 V73C63-C84 WeakPolarHBondContact CA-SG 3.4Å; C63-C84 HydrophobicContact CB-CB 3.68Å; C63-C84 WeakPolarHBondContact CB-SG 3.01Å; C63-C84 WeakPolarHBondContact SG-CA 3.44Å; C63-C84 WeakPolarHBondContact SG-CB 3.4Å; C63-C84 CovalentContact SG-SG 2.03Å; C63-C84 PolarHBondContact SG-SG 2.94Å; Y67-C84 HydrophobicContact CD2-CB 3.96Å; Y67-C84 HydrophobicContact CE2-CB 3.46Å; Y67-C84 VanDerWaalsContact CE2-CB 3.46Å; M72-C84 HydrophobicContact CE-CB 3.91Å; V73-C84 WeakPolarHBondContact O-CA 3.17Å
85I85.4Confident81.1Confident13 Ų1359.4 Ų59.47%0.06731%0.31CS..EExtended strand (participates in β ladder)trans-121.9152.5179.7-160176.5000110.3M72 V73 F75 Q89 L90 L96M72-I85 CarbonylContact C-O 3.54Å; M72-I85 VanDerWaalsContact CA-O 3.23Å; M72-I85 WeakPolarHBondContact CA-O 3.41Å; V73-I85 HydrophobicContact CG2-CG2 3.9Å; V73-I85 PolarHBondContact N-O 3Å; V73-I85 PolarHBondContact O-N 3.2Å; F75-I85 HydrophobicContact CB-CB 4.1Å; F75-I85 HydrophobicContact CB-CG2 3.43Å; F75-I85 VanDerWaalsContact CB-CG2 3.43Å; F75-I85 HydrophobicContact CG-CG2 4.09Å; I85-Q89 HydrophobicContact CD1-CB 3.72Å; I85-Q89 HydrophobicContact CG1-CB 3.82Å; I85-Q89 HydrophobicContact CG1-CG 4.37Å; I85-Q89 VanDerWaalsContact CG1-OE1 3.29Å; I85-L90 HydrophobicContact CD1-CD2 4.07Å; I85-L90 HydrophobicContact CG2-CD1 4.29Å; I85-L90 HydrophobicContact CG2-CD2 3.93Å; I85-L90 HydrophobicContact CG2-CG 4.06Å; I85-L96 HydrophobicContact CD1-CD1 3.52Å
86F87Confident81.2Confident64 Ų6458 Ų5828%0.28131%0.305SS..EExtended strand (participates in β ladder)trans-68.9136.9168.2-67.5-119000109.5D71 M72 A88 Q89 V120D71-F86 WeakPolarHBondContact O-CA 2.91Å; M72-F86 HydrophobicContact CE-CD2 4.21Å; M72-F86 HydrophobicContact CE-CE2 4.04Å; M72-F86 HydrophobicContact SD-CE2 4.43Å; F86-A88 PolarHBondContact O-N 2.78Å; F86-Q89 HydrophobicContact CB-CB 4.5Å; F86-Q89 HydrophobicContact CB-CG 4.06Å; F86-Q89 VanDerWaalsContact CD2-OE1 3.24Å; F86-Q89 WeakPolarHBondContact O-CB 3.5Å; F86-Q89 PolarHBondContact O-N 2.71Å; F86-V120 HydrophobicContact CZ-CG1 4.33Å
87I84.4Confident81.6Confident46 Ų4660 Ų6024%0.23632%0.317CS..Hα-helixtrans-55.9-39.2174.3-63.9173.3000110.3V21 D71 V73 Q89 L90 H91V21-I87 HydrophobicContact CG1-CD1 4.26Å; D71-I87 PolarHBondContact O-N 2.87Å; V73-I87 HydrophobicContact CB-CG1 4.48Å; V73-I87 HydrophobicContact CG1-CD1 3.89Å; V73-I87 HydrophobicContact CG1-CG1 3.69Å; V73-I87 HydrophobicContact CG2-CG1 4.05Å; I87-Q89 PolarHBondContact O-N 2.97Å; I87-L90 VanDerWaalsContact O-CB 3.3Å; I87-L90 WeakPolarHBondContact O-CB 3.42Å; I87-L90 PolarHBondContact O-N 3.3Å; I87-H91 PolarHBondContact O-CD2 2.71Å
88A81.5Confident82.2Confident69 Ų6963.6 Ų63.657%0.5733%0.332SS*.Hα-helixtrans-55.9-35.3176.600000113.6F86 L90 H91F86-A88 PolarHBondContact O-N 2.78Å; A88-L90 VanDerWaalsContact C-N 3.27Å; A88-L90 PolarHBondContact O-N 2.84Å; A88-H91 PolarHBondContact O-N 2.81Å
89Q81.5Confident82.8Confident50 Ų5059.9 Ų59.923%0.23432%0.319CS..Hα-helixtrans-70.3-24.1177.6-70.2175.2-8600112.5I85 F86 I87 H91 D92I85-Q89 HydrophobicContact CD1-CB 3.72Å; I85-Q89 HydrophobicContact CG1-CB 3.82Å; I85-Q89 HydrophobicContact CG1-CG 4.37Å; I85-Q89 VanDerWaalsContact CG1-OE1 3.29Å; F86-Q89 HydrophobicContact CB-CB 4.5Å; F86-Q89 HydrophobicContact CB-CG 4.06Å; F86-Q89 VanDerWaalsContact CD2-OE1 3.24Å; F86-Q89 WeakPolarHBondContact O-CB 3.5Å; F86-Q89 PolarHBondContact O-N 2.71Å; I87-Q89 PolarHBondContact O-N 2.97Å; Q89-H91 PolarHBondContact O-N 2.03Å; Q89-D92 PolarHBondContact O-N 3.11Å
90L82.2Confident83.5Confident63 Ų6360.5 Ų60.533%0.3332%0.32SS..Hα-helixtrans-70.3-20.4175.8-60.9174.4000112.3V73 F75 I85 I87 A88 L96V73-L90 HydrophobicContact CG2-CD1 3.81Å; F75-L90 HydrophobicContact CD2-CD2 3.71Å; F75-L90 HydrophobicContact CE2-CD2 3.9Å; F75-L90 HydrophobicContact CG-CD2 4.3Å; I85-L90 HydrophobicContact CD1-CD2 4.07Å; I85-L90 HydrophobicContact CG2-CD1 4.29Å; I85-L90 HydrophobicContact CG2-CD2 3.93Å; I85-L90 HydrophobicContact CG2-CG 4.06Å; I87-L90 VanDerWaalsContact O-CB 3.3Å; I87-L90 WeakPolarHBondContact O-CB 3.42Å; I87-L90 PolarHBondContact O-N 3.3Å; A88-L90 VanDerWaalsContact C-N 3.27Å; A88-L90 PolarHBondContact O-N 2.84Å; L90-L96 HydrophobicContact CD2-CD2 4.05Å
91H84.8Confident84.1Confident159 Ų15966.2 Ų66.274%0.73635%0.345SS*.THydrogen-bonded Turntrans-82.8-14176.6-66.4-70.7000113.3I87 A88 Q89I87-H91 PolarHBondContact O-CD2 2.71Å; A88-H91 PolarHBondContact O-N 2.81Å; Q89-H91 PolarHBondContact O-N 2.03Å
92D87.1Confident84.4Confident71 Ų7168.4 Ų68.438%0.3835%0.353SS..  trans-106.480.9176.2-174-13.9000109.4Q89 E94 K95 L96Q89-D92 PolarHBondContact O-N 3.11Å; D92-E94 VanDerWaalsContact C-N 3.29Å; D92-E94 PolarHBondContact O-N 2.97Å; D92-K95 HydrophobicContact CB-CB 4.19Å; D92-K95 PolarHBondContact O-N 3.41Å; D92-K95 VanDerWaalsContact OD1-CB 3.3Å; D92-K95 WeakPolarHBondContact OD1-CB 2.99Å; D92-K95 PolarHBondContact OD1-N 3Å; D92-K95 VanDerWaalsContact OD1-N 3.11Å; D92-K95 VanDerWaalsContact OD2-CB 3.29Å; D92-K95 WeakPolarHBondContact OD2-CB 3.5Å; D92-K95 WeakPolarHBondContact OD2-CD 3.42Å; D92-L96 WeakPolarHBondContact O-CB 3.45Å; D92-L96 PolarHBondContact O-N 3.41Å
93A86.5Confident84.2Confident61 Ų6170.8 Ų70.850%0.50437%0.365SS..Hα-helixtrans-62.6-34.9-173.700000112.9N97A93-N97 WeakPolarHBondContact O-CB 3.41Å; A93-N97 PolarHBondContact O-N 2.76Å; A93-N97 PolarHBondContact O-ND2 3.34Å; A93-N97 VanDerWaalsContact O-ND2 3.12Å
94E88.3Confident83.8Confident165 Ų16572.1 Ų72.177%0.77137%0.368SS*.Hα-helixtrans-64.8-51.4179-174.9176.3-176.800110.5D92 L96 N97 E98D92-E94 VanDerWaalsContact C-N 3.29Å; D92-E94 PolarHBondContact O-N 2.97Å; E94-L96 VanDerWaalsContact C-N 3.34Å; E94-L96 PolarHBondContact O-N 2.55Å; E94-N97 PolarHBondContact O-N 2.89Å; E94-E98 PolarHBondContact O-N 3.31Å
95K87Confident83.5Confident102 Ų10277.6 Ų77.644%0.44340%0.396SS..Hα-helixtrans-64.3-39.2177.3-172175.4-175.8173.40112.4D92 N97 E98 Q99D92-K95 HydrophobicContact CB-CB 4.19Å; D92-K95 PolarHBondContact O-N 3.41Å; D92-K95 VanDerWaalsContact OD1-CB 3.3Å; D92-K95 WeakPolarHBondContact OD1-CB 2.99Å; D92-K95 PolarHBondContact OD1-N 3Å; D92-K95 VanDerWaalsContact OD1-N 3.11Å; D92-K95 VanDerWaalsContact OD2-CB 3.29Å; D92-K95 WeakPolarHBondContact OD2-CB 3.5Å; D92-K95 WeakPolarHBondContact OD2-CD 3.42Å; K95-N97 VanDerWaalsContact C-N 3.34Å; K95-E98 PolarHBondContact O-N 3.23Å; K95-Q99 VanDerWaalsContact O-CG 3.3Å; K95-Q99 WeakPolarHBondContact O-CG 3.2Å; K95-Q99 PolarHBondContact O-N 3.24Å
96L85.7Confident83.3Confident22 Ų2281.4 Ų81.412%0.11542%0.416CS..Hα-helixtrans-59.7-46.4175.7178.860.8000111F75 I85 L90 D92 E94 E98 Q99 I100F75-L96 HydrophobicContact CE1-CD1 4.35Å; F75-L96 HydrophobicContact CZ-CD2 4.32Å; I85-L96 HydrophobicContact CD1-CD1 3.52Å; L90-L96 HydrophobicContact CD2-CD2 4.05Å; D92-L96 WeakPolarHBondContact O-CB 3.45Å; D92-L96 PolarHBondContact O-N 3.41Å; E94-L96 VanDerWaalsContact C-N 3.34Å; E94-L96 PolarHBondContact O-N 2.55Å; L96-E98 VanDerWaalsContact C-N 3.34Å; L96-E98 PolarHBondContact O-N 3.21Å; L96-Q99 PolarHBondContact O-N 3.38Å; L96-I100 HydrophobicContact CD1-CD1 3.96Å; L96-I100 HydrophobicContact CD1-CG1 4.23Å; L96-I100 HydrophobicContact CG-CD1 3.86Å; L96-I100 HydrophobicContact CG-CG1 4.49Å; L96-I100 VanDerWaalsContact O-CG1 3.32Å; L96-I100 WeakPolarHBondContact O-CG1 3.26Å; L96-I100 PolarHBondContact O-N 2.61Å
97N86.4Confident82.7Confident106 Ų10681.2 Ų81.257%0.56743%0.432SS*.Hα-helixtrans-61.9-41.5177.7-74.8-27.9000111.9A93 E94 K95 Q99 I100 K101A93-N97 WeakPolarHBondContact O-CB 3.41Å; A93-N97 PolarHBondContact O-N 2.76Å; A93-N97 PolarHBondContact O-ND2 3.34Å; A93-N97 VanDerWaalsContact O-ND2 3.12Å; E94-N97 PolarHBondContact O-N 2.89Å; K95-N97 VanDerWaalsContact C-N 3.34Å; N97-Q99 VanDerWaalsContact C-N 3.34Å; N97-Q99 PolarHBondContact O-N 2.87Å; N97-I100 PolarHBondContact O-N 3.18Å; N97-K101 WeakPolarHBondContact O-CB 3.44Å; N97-K101 PolarHBondContact O-N 1.99Å
98E86.9Confident82.4Confident100 Ų10083.4 Ų83.447%0.46744%0.444SS..Hα-helixtrans-60.8-43.8175.3-165.2-162.3153.500111.7E94 K95 L96 K101 K102E94-E98 PolarHBondContact O-N 3.31Å; K95-E98 PolarHBondContact O-N 3.23Å; L96-E98 VanDerWaalsContact C-N 3.34Å; L96-E98 PolarHBondContact O-N 3.21Å; E98-K101 PolarHBondContact O-N 2.87Å; E98-K102 WeakPolarHBondContact O-CG 3.2Å; E98-K102 PolarHBondContact O-N 3.38Å; E98-K102 WeakPolarHBondContact OE1-CE 3.11Å; E98-K102 IonicContact OE1-NZ 3.01Å; E98-K102 PolarHBondContact OE1-NZ 3.22Å
99Q84.2Confident82Confident36 Ų3684 Ų8417%0.16844%0.442CS..Hα-helixtrans-65.6-42.9178.2-72.7-178.8-20.900112.3K95 L96 N97 K101 K102 L103 V110K95-Q99 VanDerWaalsContact O-CG 3.3Å; K95-Q99 WeakPolarHBondContact O-CG 3.2Å; K95-Q99 PolarHBondContact O-N 3.24Å; L96-Q99 PolarHBondContact O-N 3.38Å; N97-Q99 VanDerWaalsContact C-N 3.34Å; N97-Q99 PolarHBondContact O-N 2.87Å; Q99-K101 VanDerWaalsContact C-N 3.34Å; Q99-K102 PolarHBondContact O-N 3.08Å; Q99-L103 WeakPolarHBondContact O-CB 3.34Å; Q99-L103 PolarHBondContact O-N 3.4Å; Q99-V110 HydrophobicContact CB-CG1 3.95Å; Q99-V110 HydrophobicContact CB-CG2 4.02Å; Q99-V110 HydrophobicContact CG-CG1 3.66Å; Q99-V110 WeakPolarHBondContact O-CG2 3.39Å
100I81.8Confident81.4Confident39 Ų3984.8 Ų84.820%0.245%0.45CS..Hα-helixtrans-63.3-42.8176.2-69.6171.1000110.3F75 V77 L96 N97 L103 L104F75-I100 HydrophobicContact CE1-CD1 4.01Å; F75-I100 HydrophobicContact CZ-CD1 4.17Å; V77-I100 HydrophobicContact CG1-CG1 4.35Å; V77-I100 HydrophobicContact CG1-CG2 4.18Å; L96-I100 HydrophobicContact CD1-CD1 3.96Å; L96-I100 HydrophobicContact CD1-CG1 4.23Å; L96-I100 HydrophobicContact CG-CD1 3.86Å; L96-I100 HydrophobicContact CG-CG1 4.49Å; L96-I100 VanDerWaalsContact O-CG1 3.32Å; L96-I100 WeakPolarHBondContact O-CG1 3.26Å; L96-I100 PolarHBondContact O-N 2.61Å; N97-I100 PolarHBondContact O-N 3.18Å; I100-L103 PolarHBondContact O-N 3.39Å; I100-L104 HydrophobicContact CG2-CD1 3.66Å; I100-L104 HydrophobicContact CG2-CG 4.15Å; I100-L104 WeakPolarHBondContact O-CB 3.47Å; I100-L104 PolarHBondContact O-N 2.83Å
101K83.4Confident80.9Confident125 Ų12585.3 Ų85.354%0.54345%0.453SS..Hα-helixtrans-59.9-49.7177.1-170.7-174.8174.7-177.90111.5N97 E98 Q99 L103 L104 L105 D106N97-K101 WeakPolarHBondContact O-CB 3.44Å; N97-K101 PolarHBondContact O-N 1.99Å; E98-K101 PolarHBondContact O-N 2.87Å; Q99-K101 VanDerWaalsContact C-N 3.34Å; K101-L103 VanDerWaalsContact C-N 3.28Å; K101-L103 PolarHBondContact O-N 3.45Å; K101-L104 PolarHBondContact O-N 3.35Å; K101-L105 HydrophobicContact CD-CD1 4.4Å; K101-L105 HydrophobicContact CG-CB 4.42Å; K101-L105 HydrophobicContact CG-CD1 3.62Å; K101-L105 HydrophobicContact CG-CG 4.12Å; K101-L105 WeakPolarHBondContact O-CA 2.83Å; K101-L105 VanDerWaalsContact O-CB 3.3Å; K101-L105 WeakPolarHBondContact O-CB 3.08Å; K101-L105 PolarHBondContact O-N 3.26Å; K101-D106 PolarHBondContact O-N 3.46Å
102K80.5Confident80.4Confident82 Ų8284.4 Ų84.436%0.35745%0.454SS..Hα-helixtrans-56.5-42.4176.5-78.1172.4169.8169.50112.2E98 Q99 D106 G107 I108E98-K102 WeakPolarHBondContact O-CG 3.2Å; E98-K102 PolarHBondContact O-N 3.38Å; E98-K102 WeakPolarHBondContact OE1-CE 3.11Å; E98-K102 IonicContact OE1-NZ 3.01Å; E98-K102 PolarHBondContact OE1-NZ 3.22Å; Q99-K102 PolarHBondContact O-N 3.08Å; K102-D106 CarbonylContact O-C 3.49Å; K102-D106 WeakPolarHBondContact O-CB 3.44Å; K102-D106 PolarHBondContact O-N 2.99Å; K102-G107 PolarHBondContact O-N 3.33Å; K102-G107 VanDerWaalsContact O-N 3.11Å; K102-I108 PolarHBondContact O-N 2.68Å
103L76.6Confident80.1Confident53 Ų5385 Ų8528%0.27745%0.454SS..Hα-helixtrans-72.1-48.8-179-174.960.6000112.8V77 L81 Q99 I100 K101 G107 V110V77-L103 HydrophobicContact CG1-CD2 4.48Å; L81-L103 HydrophobicContact CD2-CD2 3.89Å; L81-L103 HydrophobicContact CD2-CG 4.31Å; Q99-L103 WeakPolarHBondContact O-CB 3.34Å; Q99-L103 PolarHBondContact O-N 3.4Å; I100-L103 PolarHBondContact O-N 3.39Å; K101-L103 VanDerWaalsContact C-N 3.28Å; K101-L103 PolarHBondContact O-N 3.45Å; L103-G107 WeakPolarHBondContact O-CA 3.46Å; L103-V110 HydrophobicContact CB-CG2 4.07Å
104L74.5Confident80.1Confident76 Ų7690.1 Ų90.140%0.39847%0.473SS..Hα-helixtrans-84.4-36.8-171.6-69-175.4000113.6V77 L81 I100 K101V77-L104 HydrophobicContact CG1-CD1 3.94Å; V77-L104 HydrophobicContact CG1-CD2 4Å; V77-L104 HydrophobicContact CG1-CG 3.97Å; L81-L104 HydrophobicContact CD2-CD2 3.76Å; I100-L104 HydrophobicContact CG2-CD1 3.66Å; I100-L104 HydrophobicContact CG2-CG 4.15Å; I100-L104 WeakPolarHBondContact O-CB 3.47Å; I100-L104 PolarHBondContact O-N 2.83Å; K101-L104 PolarHBondContact O-N 3.35Å
105L78.4Confident80.1Confident127 Ų12785.4 Ų85.467%0.66545%0.453SS*.THydrogen-bonded Turntrans-94.9-44.6-176.9-56.1-171.1000111.7K101K101-L105 HydrophobicContact CD-CD1 4.4Å; K101-L105 HydrophobicContact CG-CB 4.42Å; K101-L105 HydrophobicContact CG-CD1 3.62Å; K101-L105 HydrophobicContact CG-CG 4.12Å; K101-L105 WeakPolarHBondContact O-CA 2.83Å; K101-L105 VanDerWaalsContact O-CB 3.3Å; K101-L105 WeakPolarHBondContact O-CB 3.08Å; K101-L105 PolarHBondContact O-N 3.26Å
106D79.8Confident79.9Confident93 Ų9382.4 Ų82.450%0.49744%0.444SS..SBendtrans-93.5-11.6-173.5-49-36.1000112.5K101 K102 I108K101-D106 PolarHBondContact O-N 3.46Å; K102-D106 CarbonylContact O-C 3.49Å; K102-D106 WeakPolarHBondContact O-CB 3.44Å; K102-D106 PolarHBondContact O-N 2.99Å; D106-I108 HydrophobicContact CB-CD1 3.81Å; D106-I108 HydrophobicContact CB-CG1 3.87Å; D106-I108 PolarHBondContact O-N 2.98Å
107G75.9Confident79.9Confident60 Ų6083.9 Ų83.962%0.61945%0.451SS*.  trans6717.5-177.100000113.8K102 L103K102-G107 PolarHBondContact O-N 3.33Å; K102-G107 VanDerWaalsContact O-N 3.11Å; L103-G107 WeakPolarHBondContact O-CA 3.46Å
108I77.2Confident80.1Confident92 Ų9282 Ų8247%0.47244%0.442SS..  trans-88.4124.9-176-60173.8000109.3K102 D106 V110K102-I108 PolarHBondContact O-N 2.68Å; D106-I108 HydrophobicContact CB-CD1 3.81Å; D106-I108 HydrophobicContact CB-CG1 3.87Å; D106-I108 PolarHBondContact O-N 2.98Å; I108-V110 PolarHBondContact O-N 3.17Å
109P72.8Confident80.2Confident83 Ų8381.9 Ų81.954%0.53944%0.437SS..  trans-62.1128.4174.8-16.128.1000110.8N111P109-N111 VanDerWaalsContact C-N 3.27Å; P109-N111 PolarHBondContact O-N 3.03Å
110V70.2Confident80.4Confident66 Ų6680.6 Ų80.640%0.443%0.432SS..SBendtrans-70.5-28.2177.4-178.80000111.6Q99 L103 I108Q99-V110 HydrophobicContact CB-CG1 3.95Å; Q99-V110 HydrophobicContact CB-CG2 4.02Å; Q99-V110 HydrophobicContact CG-CG1 3.66Å; Q99-V110 WeakPolarHBondContact O-CG2 3.39Å; L103-V110 HydrophobicContact CB-CG2 4.07Å; I108-V110 PolarHBondContact O-N 3.17Å
111N70.9Confident80.7Confident74 Ų7483.1 Ų83.140%0.39644%0.439SS..  trans-115.2107.5169.5-170.8-14.1000108.5P109 H113 P116P109-N111 VanDerWaalsContact C-N 3.27Å; P109-N111 PolarHBondContact O-N 3.03Å; N111-H113 VanDerWaalsContact OD1-CB 3.3Å; N111-H113 WeakPolarHBondContact OD1-CB 3.34Å; N111-H113 PolarHBondContact OD1-N 3.44Å; N111-H113 VanDerWaalsContact OD1-N 3.11Å; N111-P116 WeakPolarHBondContact ND2-CB 3.24Å
112N74.5Confident81.1Confident140 Ų14083.2 Ų83.275%0.74944%0.441SS*.  trans-99.612.3-179.365.6-16.3000112.9
113H81.5Confident81.4Confident82 Ų8283.2 Ų83.238%0.3844%0.443SS..  trans-66.2138.9174.9-161.1-88.7000110.2N111 D115 P116 Y119N111-H113 VanDerWaalsContact OD1-CB 3.3Å; N111-H113 WeakPolarHBondContact OD1-CB 3.34Å; N111-H113 PolarHBondContact OD1-N 3.44Å; N111-H113 VanDerWaalsContact OD1-N 3.11Å; H113-D115 VanDerWaalsContact ND1-C 3.28Å; H113-D115 PolarHBondContact ND1-N 3.39Å; H113-D115 VanDerWaalsContact ND1-N 3.15Å; H113-D115 PolarHBondContact ND1-O 3.33Å; H113-D115 PolarHBondContact O-N 3.32Å; H113-P116 WeakPolarHBondContact O-CD 3.45Å; H113-Y119 AromaticContact CD2-CD2 3.61Å; H113-Y119 AromaticContact CD2-CG 3.83Å; H113-Y119 AromaticContact CE1-CD2 3.93Å; H113-Y119 AromaticContact CG-CG 3.98Å; H113-Y119 AromaticContact NE2-CD2 3.42Å; H113-Y119 WeakPolarHBondContact NE2-CD2 3.29Å; H113-Y119 AromaticContact NE2-CG 3.92Å
114N85.7Confident81.8Confident169 Ų16981.5 Ų81.590%0.90443%0.434SS*.SBendtrans-60.3-33.3-179.7-69-19.1000112.5
115D88.7Confident82.4Confident66 Ų6680.3 Ų80.335%0.35344%0.436SS..SBendtrans-130.785.8172.3-171.9-19000110H113 I117 N118 Y119H113-D115 VanDerWaalsContact ND1-C 3.28Å; H113-D115 PolarHBondContact ND1-N 3.39Å; H113-D115 VanDerWaalsContact ND1-N 3.15Å; H113-D115 PolarHBondContact ND1-O 3.33Å; H113-D115 PolarHBondContact O-N 3.32Å; D115-I117 PolarHBondContact O-N 3.49Å; D115-I117 PolarHBondContact OD1-N 3.18Å; D115-N118 PolarHBondContact OD1-N 3.45Å; D115-N118 WeakPolarHBondContact OD2-CB 3.26Å; D115-N118 PolarHBondContact OD2-ND2 2.92Å; D115-Y119 VanDerWaalsContact O-CB 3.24Å; D115-Y119 WeakPolarHBondContact O-CB 3.32Å; D115-Y119 PolarHBondContact O-N 3.11Å; D115-Y119 VanDerWaalsContact O-N 3.12Å
116P81.9Confident82.9Confident39 Ų3980 Ų8025%0.25343%0.429SS..Hα-helixtrans-70.3-23.5-173.928-33.7000112.4N111 H113 V120N111-P116 WeakPolarHBondContact ND2-CB 3.24Å; H113-P116 WeakPolarHBondContact O-CD 3.45Å; P116-V120 VanDerWaalsContact O-CG2 3.24Å; P116-V120 WeakPolarHBondContact O-CG2 3.3Å; P116-V120 PolarHBondContact O-N 3.4Å
117I86.7Confident83.1Confident53 Ų5379.5 Ų79.527%0.27243%0.426SS..Hα-helixtrans-75.7-53.9-178.4-62.4173000109.5R66 Y67 D115 Y119 V120 R121R66-I117 HydrophobicContact CG-CD1 3.83Å; R66-I117 HydrophobicContact CG-CG1 4.03Å; R66-I117 HydrophobicContact CG-CG2 4.27Å; R66-I117 WeakPolarHBondContact O-CG2 3.02Å; Y67-I117 HydrophobicContact CE1-CB 4.37Å; Y67-I117 HydrophobicContact CE1-CG1 4Å; D115-I117 PolarHBondContact O-N 3.49Å; D115-I117 PolarHBondContact OD1-N 3.18Å; I117-Y119 VanDerWaalsContact C-N 3.33Å; I117-Y119 PolarHBondContact O-N 3Å; I117-V120 PolarHBondContact O-N 3.36Å; I117-R121 WeakPolarHBondContact O-CG 3.38Å; I117-R121 PolarHBondContact O-N 2.84Å
118N90.4Very high83.4Confident68 Ų6878.1 Ų78.136%0.36440%0.404SS..Hα-helixtrans-68.5-35.4-178.9-71.9-33.2000111.7D115 V120 R121 E122D115-N118 PolarHBondContact OD1-N 3.45Å; D115-N118 WeakPolarHBondContact OD2-CB 3.26Å; D115-N118 PolarHBondContact OD2-ND2 2.92Å; N118-V120 PolarHBondContact O-N 2.91Å; N118-R121 PolarHBondContact O-N 3.27Å; N118-R121 VanDerWaalsContact O-N 3.17Å; N118-E122 WeakPolarHBondContact O-CB 3.37Å; N118-E122 WeakPolarHBondContact O-CG 2.95Å; N118-E122 PolarHBondContact O-N 3.37Å
119Y89.7Confident83.9Confident96 Ų9682 Ų8238%0.37642%0.417SS..Hα-helixtrans-54.5-50.7172.2178.4-100.5000112.2H113 D115 I117 R121 E122 Q123H113-Y119 AromaticContact CD2-CD2 3.61Å; H113-Y119 AromaticContact CD2-CG 3.83Å; H113-Y119 AromaticContact CE1-CD2 3.93Å; H113-Y119 AromaticContact CG-CG 3.98Å; H113-Y119 AromaticContact NE2-CD2 3.42Å; H113-Y119 WeakPolarHBondContact NE2-CD2 3.29Å; H113-Y119 AromaticContact NE2-CG 3.92Å; D115-Y119 VanDerWaalsContact O-CB 3.24Å; D115-Y119 WeakPolarHBondContact O-CB 3.32Å; D115-Y119 PolarHBondContact O-N 3.11Å; D115-Y119 VanDerWaalsContact O-N 3.12Å; I117-Y119 VanDerWaalsContact C-N 3.33Å; I117-Y119 PolarHBondContact O-N 3Å; Y119-R121 VanDerWaalsContact C-N 3.34Å; Y119-R121 PolarHBondContact O-N 2.97Å; Y119-E122 PolarHBondContact O-N 3.33Å; Y119-Q123 HydrophobicContact CD1-CG 4.4Å; Y119-Q123 HydrophobicContact CE1-CG 4Å; Y119-Q123 HydrophobicContact CE2-CG 4.2Å; Y119-Q123 WeakPolarHBondContact O-CG 3.24Å; Y119-Q123 PolarHBondContact O-N 3.11Å
120V86.9Confident84.6Confident10 Ų1083.9 Ų83.96%0.06142%0.419CS..Hα-helixtrans-64-40.3178.8169.80000111.2Y67 R69 M72 F86 P116 I117 N118 Q123 T124Y67-V120 HydrophobicContact CD1-CB 3.79Å; Y67-V120 HydrophobicContact CD1-CG1 3.72Å; Y67-V120 HydrophobicContact CD1-CG2 4.22Å; Y67-V120 HydrophobicContact CE1-CB 4.29Å; Y67-V120 HydrophobicContact CE1-CG2 4.29Å; Y67-V120 HydrophobicContact CG-CG1 4.27Å; R69-V120 HydrophobicContact CG-CG1 4.34Å; M72-V120 HydrophobicContact SD-CG1 4.12Å; F86-V120 HydrophobicContact CZ-CG1 4.33Å; P116-V120 VanDerWaalsContact O-CG2 3.24Å; P116-V120 WeakPolarHBondContact O-CG2 3.3Å; P116-V120 PolarHBondContact O-N 3.4Å; I117-V120 PolarHBondContact O-N 3.36Å; N118-V120 PolarHBondContact O-N 2.91Å; V120-Q123 PolarHBondContact O-N 3.26Å; V120-T124 WeakPolarHBondContact O-CB 3.42Å; V120-T124 PolarHBondContact O-N 3.3Å; V120-T124 PolarHBondContact O-OG1 3.36Å
121R89.4Confident85.2Confident92 Ų9285.6 Ų85.635%0.34743%0.425SS..Hα-helixtrans-62.4-43.3177.1-72.4173.4174-166.3-5.9112R66 I117 N118 Y119 T124 A125R66-R121 VanDerWaalsContact O-CZ 3.27Å; R66-R121 PolarHBondContact O-NE 2.9Å; R66-R121 PolarHBondContact O-NH2 3.12Å; I117-R121 WeakPolarHBondContact O-CG 3.38Å; I117-R121 PolarHBondContact O-N 2.84Å; N118-R121 PolarHBondContact O-N 3.27Å; N118-R121 VanDerWaalsContact O-N 3.17Å; Y119-R121 VanDerWaalsContact C-N 3.34Å; Y119-R121 PolarHBondContact O-N 2.97Å; R121-T124 WeakPolarHBondContact O-CB 3.32Å; R121-T124 PolarHBondContact O-N 3.23Å; R121-A125 PolarHBondContact O-N 3.45Å
122E90.6Very high85.9Confident126 Ų12689.2 Ų89.259%0.58945%0.445SS*.Hα-helixtrans-64.3-46.5177-74.1173.9-172.200111.9N118 Y119 T124 A125 K126N118-E122 WeakPolarHBondContact O-CB 3.37Å; N118-E122 WeakPolarHBondContact O-CG 2.95Å; N118-E122 PolarHBondContact O-N 3.37Å; Y119-E122 PolarHBondContact O-N 3.33Å; E122-T124 PolarHBondContact O-N 3.31Å; E122-A125 PolarHBondContact O-N 3.15Å; E122-K126 WeakPolarHBondContact O-CB 3.3Å; E122-K126 PolarHBondContact O-N 3.46Å
123Q87.7Confident86Confident83 Ų8387.1 Ų87.139%0.38843%0.433SS..Hα-helixtrans-60.3-37.2175.2-66.6-51.2-44.300111.5Y119 V120 K126 L127Y119-Q123 HydrophobicContact CD1-CG 4.4Å; Y119-Q123 HydrophobicContact CE1-CG 4Å; Y119-Q123 HydrophobicContact CE2-CG 4.2Å; Y119-Q123 WeakPolarHBondContact O-CG 3.24Å; Y119-Q123 PolarHBondContact O-N 3.11Å; V120-Q123 PolarHBondContact O-N 3.26Å; Q123-K126 PolarHBondContact O-N 3.33Å; Q123-L127 WeakPolarHBondContact O-CB 3.37Å; Q123-L127 PolarHBondContact O-N 2.85Å
124T85Confident85.5Confident16 Ų1689.6 Ų89.610%0.09845%0.454CS..Hα-helixtrans-66.3-47.7176.2-53.20000111.5R69 V120 R121 E122 K126 L127 L128 L135R69-T124 WeakPolarHBondContact CD-OG1 3.21Å; R69-T124 HydrophobicContact CG-CG2 3.99Å; R69-T124 WeakPolarHBondContact CG-OG1 3.41Å; V120-T124 WeakPolarHBondContact O-CB 3.42Å; V120-T124 PolarHBondContact O-N 3.3Å; V120-T124 PolarHBondContact O-OG1 3.36Å; R121-T124 WeakPolarHBondContact O-CB 3.32Å; R121-T124 PolarHBondContact O-N 3.23Å; E122-T124 PolarHBondContact O-N 3.31Å; T124-K126 VanDerWaalsContact C-N 3.28Å; T124-K126 PolarHBondContact O-N 2.98Å; T124-L127 PolarHBondContact O-N 3.12Å; T124-L128 HydrophobicContact CG2-CD1 3.91Å; T124-L128 HydrophobicContact CG2-CG 4.32Å; T124-L128 WeakPolarHBondContact O-CB 3.3Å; T124-L128 VanDerWaalsContact O-CG 3.23Å; T124-L128 WeakPolarHBondContact O-CG 3.48Å; T124-L128 PolarHBondContact O-N 2.88Å; T124-L135 HydrophobicContact CG2-CD2 4.34Å
125A86.9Confident84.3Confident52 Ų5285.4 Ų85.443%0.4343%0.431SS..Hα-helixtrans-60.3-40.9178.100000111.4R121 E122 K129R121-A125 PolarHBondContact O-N 3.45Å; E122-A125 PolarHBondContact O-N 3.15Å; A125-K129 WeakPolarHBondContact O-CB 3.45Å; A125-K129 PolarHBondContact O-N 3.11Å
126K88.7Confident82.7Confident120 Ų12084.7 Ų84.752%0.52243%0.43SS..Hα-helixtrans-62.1-51.3175-175.3-178.9174.2-173.40111.7E122 Q123 T124 L128 K129 E130E122-K126 WeakPolarHBondContact O-CB 3.3Å; E122-K126 PolarHBondContact O-N 3.46Å; Q123-K126 PolarHBondContact O-N 3.33Å; T124-K126 VanDerWaalsContact C-N 3.28Å; T124-K126 PolarHBondContact O-N 2.98Å; K126-L128 VanDerWaalsContact C-N 3.33Å; K126-L128 PolarHBondContact O-N 3.33Å; K126-K129 WeakPolarHBondContact O-CB 3.38Å; K126-K129 PolarHBondContact O-N 3.3Å; K126-E130 WeakPolarHBondContact CE-OE1 3.42Å; K126-E130 WeakPolarHBondContact O-CG 3.35Å; K126-E130 PolarHBondContact O-N 3.35Å
127L83.4Confident81Confident83 Ų8388.2 Ų88.244%0.43546%0.456SS..Hα-helixtrans-60.6-41.8179.5-179.463.7000112Q123 T124 K129 E130 L131Q123-L127 WeakPolarHBondContact O-CB 3.37Å; Q123-L127 PolarHBondContact O-N 2.85Å; T124-L127 PolarHBondContact O-N 3.12Å; L127-K129 VanDerWaalsContact C-N 3.33Å; L127-K129 PolarHBondContact O-N 3.03Å; L127-E130 PolarHBondContact O-N 3.39Å; L127-L131 HydrophobicContact CD1-CD1 3.88Å; L127-L131 HydrophobicContact CD1-CG 4.17Å; L127-L131 HydrophobicContact CG-CD1 3.88Å; L127-L131 HydrophobicContact CG-CG 4.46Å; L127-L131 WeakPolarHBondContact O-CB 3.32Å; L127-L131 WeakPolarHBondContact O-CG 3.38Å; L127-L131 PolarHBondContact O-N 2.92Å
128L83.5Confident79Confident30 Ų3090 Ų9016%0.15746%0.463CS..Hα-helixtrans-64.1-39.2177.6-72.9174.2000112.2T124 K126 L131 N132 L133 L135T124-L128 HydrophobicContact CG2-CD1 3.91Å; T124-L128 HydrophobicContact CG2-CG 4.32Å; T124-L128 WeakPolarHBondContact O-CB 3.3Å; T124-L128 VanDerWaalsContact O-CG 3.23Å; T124-L128 WeakPolarHBondContact O-CG 3.48Å; T124-L128 PolarHBondContact O-N 2.88Å; K126-L128 VanDerWaalsContact C-N 3.33Å; K126-L128 PolarHBondContact O-N 3.33Å; L128-L131 CarbonylContact O-C 3.55Å; L128-L131 PolarHBondContact O-N 3.46Å; L128-N132 PolarHBondContact O-N 3.45Å; L128-L133 HydrophobicContact CD2-CB 3.53Å; L128-L133 HydrophobicContact CD2-CD1 4.25Å; L128-L133 PolarHBondContact O-N 2.99Å; L128-L135 HydrophobicContact CD1-CB 4.43Å; L128-L135 HydrophobicContact CD1-CD1 4.28Å; L128-L135 HydrophobicContact CD1-CD2 3.36Å; L128-L135 HydrophobicContact CD1-CG 3.37Å
129K87.7Confident76.6Confident173 Ų17393.6 Ų93.675%0.75248%0.482SS*.Hα-helixtrans-63-42.7173.5-173.7-178.8179.3-178.20111.6A125 K126 L127 L131 N132A125-K129 WeakPolarHBondContact O-CB 3.45Å; A125-K129 PolarHBondContact O-N 3.11Å; K126-K129 WeakPolarHBondContact O-CB 3.38Å; K126-K129 PolarHBondContact O-N 3.3Å; L127-K129 VanDerWaalsContact C-N 3.33Å; L127-K129 PolarHBondContact O-N 3.03Å; K129-L131 VanDerWaalsContact C-N 3.32Å; K129-L131 PolarHBondContact O-N 3.41Å; K129-N132 PolarHBondContact O-N 3.48Å
130E87Confident74Confident124 Ų12497.5 Ų97.558%0.57950%0.504SS*.Hα-helixtrans-65-35.4176.9-71.3172.2-175.400112.3K126 L127K126-E130 WeakPolarHBondContact CE-OE1 3.42Å; K126-E130 WeakPolarHBondContact O-CG 3.35Å; K126-E130 PolarHBondContact O-N 3.35Å; L127-E130 PolarHBondContact O-N 3.39Å
131L83.4Confident71.5Confident101 Ų101101.6 Ų101.653%0.52953%0.533SS..THydrogen-bonded Turntrans-88.7-0.7179.2-64.9176.1000114.3L127 L128 K129 L133L127-L131 HydrophobicContact CD1-CD1 3.88Å; L127-L131 HydrophobicContact CD1-CG 4.17Å; L127-L131 HydrophobicContact CG-CD1 3.88Å; L127-L131 HydrophobicContact CG-CG 4.46Å; L127-L131 WeakPolarHBondContact O-CB 3.32Å; L127-L131 WeakPolarHBondContact O-CG 3.38Å; L127-L131 PolarHBondContact O-N 2.92Å; L128-L131 CarbonylContact O-C 3.55Å; L128-L131 PolarHBondContact O-N 3.46Å; K129-L131 VanDerWaalsContact C-N 3.32Å; K129-L131 PolarHBondContact O-N 3.41Å; L131-L133 VanDerWaalsContact C-N 3.28Å; L131-L133 HydrophobicContact CB-CD1 3.91Å; L131-L133 HydrophobicContact CB-CG 3.96Å; L131-L133 HydrophobicContact CD1-CD1 4.15Å; L131-L133 PolarHBondContact O-N 3.05Å
132N85Confident68.6Low150 Ų150105.8 Ų105.880%0.80256%0.556SS**THydrogen-bonded Turntrans52.142.3-171.8-62.8-54.8000113.5L128 K129L128-N132 PolarHBondContact O-N 3.45Å; K129-N132 PolarHBondContact O-N 3.48Å
133L77.1Confident66Low97 Ų97106.1 Ų106.151%0.50857%0.566SS.*  trans-110150.8177.4-65.3175.9000110.7L128 L131L128-L133 HydrophobicContact CD2-CB 3.53Å; L128-L133 HydrophobicContact CD2-CD1 4.25Å; L128-L133 PolarHBondContact O-N 2.99Å; L131-L133 VanDerWaalsContact C-N 3.28Å; L131-L133 HydrophobicContact CB-CD1 3.91Å; L131-L133 HydrophobicContact CB-CG 3.96Å; L131-L133 HydrophobicContact CD1-CD1 4.15Å; L131-L133 PolarHBondContact O-N 3.05Å
134T70.6Confident63.2Low133 Ų133107 Ų10782%0.81658%0.582SS**  trans-105.3141.1176.150.90000111.4
135L59.7Low60.8Low81 Ų81110.1 Ų110.142%0.42461%0.609SS.*PPolyproline II helixtrans-62144.7166.6-76.2167.1000109.9L68 T124 L128 S137L68-L135 WeakPolarHBondContact O-CD2 3.3Å; T124-L135 HydrophobicContact CG2-CD2 4.34Å; L128-L135 HydrophobicContact CD1-CB 4.43Å; L128-L135 HydrophobicContact CD1-CD1 4.28Å; L128-L135 HydrophobicContact CD1-CD2 3.36Å; L128-L135 HydrophobicContact CD1-CG 3.37Å; L135-S137 PolarHBondContact O-N 3.21Å
136P54.9Low58.2Low52 Ų52113.5 Ų113.534%0.33863%0.627SS.*PPolyproline II helixtrans-60.2130.8164.8-13.625.8000109.7H138P136-H138 PolarHBondContact O-N 3.21Å
137S47.5Very low55.5Low112 Ų112112.7 Ų112.778%0.78364%0.636SS**PPolyproline II helixtrans-63123173.656.50000110.2L135L135-S137 PolarHBondContact O-N 3.21Å
138H44.2Very low53.2Low91 Ų91114.8 Ų114.842%0.42166%0.658SS.*PPolyproline II helixtrans-83.1118.1170.8-155.5-56.5000108.4P136 Q140P136-H138 PolarHBondContact O-N 3.21Å; H138-Q140 PolarHBondContact O-N 3.46Å
139N40.1Very low50.8Low143 Ų143116.5 Ų116.577%0.76568%0.676SS**  trans-70.5110155.2-80.5-8000105.6S141N139-S141 VanDerWaalsContact C-N 3.28Å; N139-S141 PolarHBondContact O-N 3.25Å
140Q34.8Very low48.4Very low179 Ų179112.8 Ų112.884%0.83668%0.678SS**  trans-57.797.8168.8-69.9176.9-15.700107H138 E142H138-Q140 PolarHBondContact O-N 3.46Å; Q140-E142 PolarHBondContact O-N 3.29Å
141S34.1Very low45.8Very low95 Ų95114.2 Ų114.266%0.66469%0.689SS**  trans-67.8112.6151.8-71.10000104N139 V143N139-S141 VanDerWaalsContact C-N 3.28Å; N139-S141 PolarHBondContact O-N 3.25Å; S141-V143 VanDerWaalsContact C-N 3.28Å; S141-V143 PolarHBondContact O-N 2.64Å
142E29.3Very low43.7Very low181 Ų181119.4 Ų119.485%0.84672%0.724SS**  trans-45.199.8166.2-71.1174.7148.600107.5Q140 S144Q140-E142 PolarHBondContact O-N 3.29Å; E142-S144 PolarHBondContact O-N 2.95Å
143V35.3Very low41.6Very low132 Ų132117.9 Ų117.980%0.872%0.72SS**  trans-7188158177.70000103S141 A145S141-V143 VanDerWaalsContact C-N 3.28Å; S141-V143 PolarHBondContact O-N 2.64Å; V143-A145 PolarHBondContact O-N 3.11Å
144S29.8Very low39.8Very low102 Ų102118.9 Ų118.971%0.71373%0.731SS**  trans-43.3111.1164.544.40000106.9E142E142-S144 PolarHBondContact O-N 2.95Å
145A33Very low38.1Very low82 Ų82118.2 Ų118.268%0.67873%0.727SS**  trans-49.4135.9173.500000107.9V143 S147V143-A145 PolarHBondContact O-N 3.11Å; A145-S147 PolarHBondContact O-N 3.47Å
146P33.7Very low36.8Very low123 Ų123120.4 Ų120.480%0.79974%0.744SS**  trans-57.6112.9172.922.3-29000107.1S148P146-S148 PolarHBondContact O-N 3.34Å
147S32Very low35.7Very low102 Ų102124.6 Ų124.671%0.71377%0.77SS**  trans-52.1108.5170.5172.40000107.4A145 A149A145-S147 PolarHBondContact O-N 3.47Å; S147-A149 PolarHBondContact O-N 2.85Å; S147-A149 WeakPolarHBondContact OG-CB 3.48Å
148S33.8Very low34.9Very low127 Ų127125.5 Ų125.589%0.88877%0.769SS**  trans-65.377.1161.250.60000107.9P146P146-S148 PolarHBondContact O-N 3.34Å
149A34.8Very low34.2Very low66 Ų66127.9 Ų127.955%0.54579%0.794SS.*  trans-154.170.1173.800000110.8S147S147-A149 PolarHBondContact O-N 2.85Å; S147-A149 WeakPolarHBondContact OG-CB 3.48Å
150A37.2Very low33.8Very low95 Ų95126.8 Ų126.879%0.78580%0.796SS**  trans-151.875.8151.200000105.8
151L31.6Very low33.7Very low154 Ų154122.4 Ų122.481%0.80679%0.793SS**  70.1108.593.3-87.7133.6000112.7
152V39.4Very low33.6Very low210 Ų210124.9 Ų124.9100%1.27380%0.804SS**  trans65.50144.9-171.50000117.4

Retrieved 152 of 152 residues in 144.4 ms (Link to these results)