A0A077ZGG2_TRITR Loading...

PTS EIIA 1 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZGG2, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 119 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
1M46.8Very low76.1Confident244 Ų24492.1 Ų92.1100%1.20253%0.525SS*.  0121.30-72.6-170.3-7700105.9
2M55.2Low77.4Confident172 Ų17288.9 Ų88.985%0.84752%0.518SS*.  trans-69.9136.1169.9-68.1166.6174.600106.3
3G59.9Low78.7Confident26 Ų2686.4 Ų86.427%0.26851%0.509SS..  trans-66.7-174.7-163.800000115.6V96G3-V96 VanDerWaalsContact CA-O 3.29Å; G3-V96 WeakPolarHBondContact CA-O 3.42Å
4E75.5Confident79.9Confident115 Ų11587.5 Ų87.554%0.53751%0.506SS..EExtended strand (participates in β ladder)trans-73.2148.7-179.9-64.7-171.4133.600110.9L95 V96 S102E4-L95 CarbonylContact O-C 3.43Å; E4-V96 PolarHBondContact O-N 2.86Å; E4-S102 WeakPolarHBondContact OE2-CA 3.28Å; E4-S102 WeakPolarHBondContact OE2-CB 3.18Å; E4-S102 PolarHBondContact OE2-OG 3.02Å
5G78.4Confident80.8Confident37 Ų3782.7 Ų82.738%0.38148%0.478SS..EExtended strand (participates in β ladder)trans179-171.1-174.300000112.9T94G5-T94 CarbonylContact C-O 3.6Å; G5-T94 WeakPolarHBondContact CA-O 3.33Å
6F83.3Confident81.7Confident31 Ų3181.4 Ų81.414%0.13646%0.463CS..EExtended strand (participates in β ladder)trans-137.7156.3-17959.1-90.8000111.5V8 L93 T94 F103 L106 I117F6-V8 HydrophobicContact CD2-CG2 3.65Å; F6-V8 HydrophobicContact CE2-CG2 3.64Å; F6-L93 WeakPolarHBondContact O-CA 3.36Å; F6-T94 HydrophobicContact CE1-CG2 4.08Å; F6-T94 HydrophobicContact CZ-CG2 3.99Å; F6-T94 PolarHBondContact N-O 2.98Å; F6-T94 PolarHBondContact O-N 3.27Å; F6-F103 HydrophobicContact CD1-CD1 4.11Å; F6-F103 HydrophobicContact CD1-CD2 4.31Å; F6-F103 HydrophobicContact CD1-CE1 4.24Å; F6-F103 HydrophobicContact CD1-CE2 4.41Å; F6-F103 HydrophobicContact CD1-CG 4.14Å; F6-F103 HydrophobicContact CD1-CZ 4.38Å; F6-F103 AromaticContact CE1-CD1 3.99Å; F6-F103 HydrophobicContact CE1-CD1 3.99Å; F6-F103 AromaticContact CE1-CE1 3.75Å; F6-F103 HydrophobicContact CE1-CE1 3.75Å; F6-F103 HydrophobicContact CE1-CE2 4.46Å; F6-F103 HydrophobicContact CE1-CG 4.46Å; F6-F103 AromaticContact CE1-CZ 4Å; F6-F103 HydrophobicContact CE1-CZ 4Å; F6-L106 HydrophobicContact CB-CD1 3.42Å; F6-L106 VanDerWaalsContact CB-CD1 3.42Å; F6-L106 HydrophobicContact CB-CG 4.21Å; F6-L106 HydrophobicContact CD1-CD1 4.24Å; F6-L106 HydrophobicContact CD1-CD2 4.35Å; F6-L106 HydrophobicContact CD2-CD1 3.71Å; F6-L106 HydrophobicContact CG-CD1 3.55Å; F6-L106 HydrophobicContact CG-CD2 4.47Å; F6-L106 HydrophobicContact CG-CG 4.42Å; F6-I117 HydrophobicContact CE2-CD1 4.11Å; F6-I117 HydrophobicContact CZ-CD1 4.17Å
7G86.6Confident82.4Confident47 Ų4776.9 Ų76.949%0.48544%0.438SS..EExtended strand (participates in β ladder)trans-109.4136.6173.200000111V92G7-V92 CarbonylContact C-O 3.6Å; G7-V92 WeakPolarHBondContact CA-O 3.14Å
8V87.8Confident82.8Confident45 Ų4574.9 Ų74.927%0.27343%0.429SS..EExtended strand (participates in β ladder)trans-117.3132.6176.2-175.90000108.8F6 P10 V92F6-V8 HydrophobicContact CD2-CG2 3.65Å; F6-V8 HydrophobicContact CE2-CG2 3.64Å; V8-P10 WeakPolarHBondContact O-CD 3.47Å; V8-V92 PolarHBondContact N-O 2.89Å; V8-V92 PolarHBondContact O-N 2.76Å
9Q88.2Confident83.2Confident123 Ų12373.3 Ų73.358%0.57542%0.418SS*.  trans-79.8111.5166.3-174.964.245.400108.1E90Q9-E90 VanDerWaalsContact CD-O 3.29Å; Q9-E90 PolarHBondContact NE2-O 2.59Å; Q9-E90 PolarHBondContact OE1-O 3.22Å
10P88Confident83.7Confident26 Ų2674.8 Ų74.817%0.16942%0.422CS..  trans-68.7137.3-177.828.8-31.9000110.5V8 F80 E90 V92V8-P10 WeakPolarHBondContact O-CD 3.47Å; P10-F80 HydrophobicContact CB-CD2 4.21Å; P10-F80 HydrophobicContact CB-CE1 4.2Å; P10-F80 HydrophobicContact CB-CE2 3.54Å; P10-F80 HydrophobicContact CB-CZ 3.54Å; P10-F80 HydrophobicContact CG-CD1 3.84Å; P10-F80 HydrophobicContact CG-CD2 4.07Å; P10-F80 HydrophobicContact CG-CE1 3.41Å; P10-F80 VanDerWaalsContact CG-CE1 3.41Å; P10-F80 HydrophobicContact CG-CE2 3.63Å; P10-F80 HydrophobicContact CG-CG 4.17Å; P10-F80 HydrophobicContact CG-CZ 3.29Å; P10-E90 WeakPolarHBondContact CD-O 3.37Å; P10-V92 HydrophobicContact CB-CG2 4.21Å; P10-V92 HydrophobicContact CG-CG2 4.16Å
11T87.5Confident84.2Confident147 Ų14771.3 Ų71.390%0.90240%0.402SS*.SBendtrans-108.1-3.3169.960.50000112.4
12A91.4Very high86.6Confident54 Ų5462.3 Ų62.345%0.44636%0.361SS..SBendtrans-138.4155.5178.800000109.1F80A12-F80 VanDerWaalsContact O-CE2 3.3Å; A12-F80 WeakPolarHBondContact O-CE2 3.29Å
13S94.4Very high88.6Confident56 Ų5654.1 Ų54.139%0.39232%0.321SS..SBendtrans-78.2-22179.9-66.50000113.6I77 A78S13-I77 CarbonylContact O-C 3.54Å; S13-I77 WeakPolarHBondContact O-CA 3.05Å; S13-A78 WeakPolarHBondContact CB-O 3.29Å; S13-A78 PolarHBondContact O-N 2.96Å; S13-A78 PolarHBondContact OG-O 3.24Å
14E95.4Very high90.3Very high102 Ų10256 Ų5648%0.47733%0.327SS..EExtended strand (participates in β ladder)trans-85126.9-175.7-65.3165.7167.400110.7Y16 L74 I77E14-Y16 HydrophobicContact CB-CD2 4.33Å; E14-Y16 HydrophobicContact CB-CE2 3.68Å; E14-L74 HydrophobicContact CB-CD1 3.78Å; E14-L74 HydrophobicContact CG-CD1 4.09Å; E14-I77 HydrophobicContact CG-CG1 4.23Å
15I93.9Very high91.2Very high16 Ų1653.3 Ų53.38%0.08232%0.319CS..EExtended strand (participates in β ladder)trans-116.5122.6176.3-59.4174000108.1I45 I47 L75 V76 A78 F80 V92I15-I45 HydrophobicContact CG2-CG2 4.21Å; I15-I47 HydrophobicContact CD1-CB 4.45Å; I15-I47 HydrophobicContact CD1-CD1 3.88Å; I15-I47 HydrophobicContact CD1-CG1 3.72Å; I15-I47 HydrophobicContact CD1-CG2 3.88Å; I15-L75 WeakPolarHBondContact O-CB 3.1Å; I15-L75 PolarHBondContact O-N 3.12Å; I15-V76 HydrophobicContact CB-CG1 3.78Å; I15-V76 HydrophobicContact CD1-CG1 4.16Å; I15-V76 HydrophobicContact CG1-CG1 4.44Å; I15-V76 HydrophobicContact CG2-CG1 4.23Å; I15-V76 PolarHBondContact N-O 2.55Å; I15-V76 PolarHBondContact O-N 3.36Å; I15-A78 HydrophobicContact CD1-CB 4.41Å; I15-F80 HydrophobicContact CD1-CZ 4.23Å; I15-V92 HydrophobicContact CD1-CG1 4.15Å; I15-V92 HydrophobicContact CD1-CG2 3.66Å; I15-V92 HydrophobicContact CG1-CG2 4.42Å
16Y94.6Very high92Very high61 Ų6153.3 Ų53.324%0.23931%0.31CS..EExtended strand (participates in β ladder)trans-103.7166.1-178.9-70-100.2000111.1E14 N72 T73 L74 H113E14-Y16 HydrophobicContact CB-CD2 4.33Å; E14-Y16 HydrophobicContact CB-CE2 3.68Å; Y16-N72 WeakPolarHBondContact CD1-O 3.42Å; Y16-N72 WeakPolarHBondContact CE1-O 3.35Å; Y16-T73 VanDerWaalsContact CA-O 3.3Å; Y16-T73 WeakPolarHBondContact CA-O 3.44Å; Y16-T73 VanDerWaalsContact CD1-C 3.45Å; Y16-L74 HydrophobicContact CD1-CB 4.3Å; Y16-L74 HydrophobicContact CE1-CB 3.97Å; Y16-L74 HydrophobicContact CE2-CD1 4.21Å; Y16-H113 WeakPolarHBondContact CB-CE1 3.26Å; Y16-H113 AromaticContact CD1-CE1 3.48Å; Y16-H113 VanDerWaalsContact CD1-CE1 3.48Å; Y16-H113 WeakPolarHBondContact CD1-CE1 3.47Å; Y16-H113 AromaticContact CD1-NE2 3.89Å; Y16-H113 AromaticContact CD2-CE1 3.5Å; Y16-H113 AromaticContact CD2-ND1 3.54Å; Y16-H113 AromaticContact CG-CE1 3.13Å; Y16-H113 AromaticContact CG-ND1 3.58Å; Y16-H113 AromaticContact CG-NE2 3.9Å
17A93.3Very high92.4Very high5 Ų555.8 Ų55.84%0.04132%0.32CS..  trans-65.3135175.300000110.3I19 L35 V69 D70 E71 T73 L75A17-I19 VanDerWaalsContact C-N 3.29Å; A17-L35 HydrophobicContact CB-CD1 4.07Å; A17-V69 HydrophobicContact CB-CB 4.2Å; A17-V69 HydrophobicContact CB-CG2 3.84Å; A17-D70 WeakPolarHBondContact CB-O 3.21Å; A17-E71 WeakPolarHBondContact O-CA 3.33Å; A17-T73 PolarHBondContact N-O 2.93Å; A17-L75 HydrophobicContact CB-CD1 4.06Å; A17-L75 HydrophobicContact CB-CD2 4.06Å; A17-L75 HydrophobicContact CB-CG 4.17Å
18P90.1Very high92.7Very high42 Ų4262.7 Ų62.727%0.27334%0.34SS..SBendtrans-82.8-9.1176.432.9-36000112.7L35 V43 I45 T94P18-L35 HydrophobicContact CG-CD1 4.41Å; P18-V43 HydrophobicContact CG-CG1 4.01Å; P18-I45 VanDerWaalsContact CD-CD1 3.43Å; P18-I45 HydrophobicContact CG-CD1 4Å; P18-I45 HydrophobicContact CG-CG1 4.27Å; P18-T94 HydrophobicContact CB-CG2 4.36Å; P18-T94 HydrophobicContact CG-CG2 4.07Å
19I89.6Confident92.9Very high43 Ų4361.5 Ų61.522%0.22133%0.333CS..SBendtrans-148.5157.8-175.955.3156.3000110A17 L35 V43A17-I19 VanDerWaalsContact C-N 3.29Å; I19-L35 HydrophobicContact CD1-CB 4.33Å; I19-L35 HydrophobicContact CG1-CD1 4.16Å; I19-V43 HydrophobicContact CD1-CB 4.05Å; I19-V43 HydrophobicContact CD1-CG2 3.53Å; I19-V43 HydrophobicContact CG1-CG2 4.18Å
20E94.2Very high93.2Very high104 Ų10459.7 Ų59.749%0.48632%0.323SS..SBendtrans-73.3129161.4-169.4-174.9163.100110.6S37 Q38 V69E20-S37 WeakPolarHBondContact O-CA 3.4Å; E20-Q38 PolarHBondContact OE1-NE2 2.98Å; E20-V69 WeakPolarHBondContact CA-O 3.43Å
21G94.5Very high93.3Very high2 Ų259.2 Ų59.22%0.02132%0.319CS..EExtended strand (participates in β ladder)trans-178.6-164.7-176.800000114.4T36 V68 V69G21-T36 CarbonylContact C-O 3.47Å; G21-T36 WeakPolarHBondContact CA-O 3.31Å; G21-V68 CarbonylContact O-C 3.54Å; G21-V68 WeakPolarHBondContact O-CA 3.4Å; G21-V69 PolarHBondContact N-O 3.49Å; G21-V69 PolarHBondContact O-N 3.08Å
22T96.8Very high93.6Very high54 Ų5452.2 Ų52.233%0.33128%0.276SS..EExtended strand (participates in β ladder)trans-116.8136.4175.5-56.20000109.8T24 L35 T36 Q67T22-T24 PolarHBondContact O-N 3.37Å; T22-T24 VanDerWaalsContact O-N 3.17Å; T22-L35 CarbonylContact O-C 3.6Å; T22-L35 VanDerWaalsContact O-CA 3.32Å; T22-L35 WeakPolarHBondContact O-CA 3.38Å; T22-T36 PolarHBondContact N-O 2.94Å; T22-T36 PolarHBondContact O-N 3.29Å; T22-Q67 CarbonylContact C-O 3.53Å; T22-Q67 WeakPolarHBondContact CA-O 3.04Å
23V97.4Very high93.8Very high1 Ų149.7 Ų49.71%0.00626%0.255CS..EExtended strand (participates in β ladder)trans-67.6111.4171.9-178.30000108.9I26 I33 G34 L35 V63 Q64 G66 Q67 V69V23-I26 HydrophobicContact CG1-CD1 4.01Å; V23-I26 HydrophobicContact CG1-CG1 3.69Å; V23-I33 HydrophobicContact CG1-CG2 4.1Å; V23-G34 CarbonylContact C-O 3.45Å; V23-L35 HydrophobicContact CB-CD2 4.26Å; V23-L35 HydrophobicContact CG2-CD2 3.71Å; V23-V63 HydrophobicContact CG1-CG2 4.49Å; V23-V63 HydrophobicContact CG2-CB 4.15Å; V23-V63 HydrophobicContact CG2-CG2 4.01Å; V23-Q64 WeakPolarHBondContact CB-O 3.48Å; V23-G66 PolarHBondContact O-N 3.11Å; V23-Q67 HydrophobicContact CG2-CB 4.41Å; V23-Q67 PolarHBondContact N-O 2.9Å; V23-V69 HydrophobicContact CG2-CG1 3.64Å; V23-V69 HydrophobicContact CG2-CG2 4.39Å
24T95.1Very high93.8Very high64 Ų6447.3 Ų47.339%0.39324%0.239SC..EExtended strand (participates in β ladder)trans-98.4-24.5-177.348.20000113.3T22 G34 T36T22-T24 PolarHBondContact O-N 3.37Å; T22-T24 VanDerWaalsContact O-N 3.17Å; T24-G34 PolarHBondContact N-O 3.45Å; T24-G34 PolarHBondContact OG1-O 3.02Å; T24-T36 WeakPolarHBondContact CG2-OG1 3.43Å
25T94.1Very high93.8Very high59 Ų5942.5 Ų42.536%0.36222%0.217SC..EExtended strand (participates in β ladder)trans-151.1136178.2-580000111.1F27 I33 G34 E65T25-F27 HydrophobicContact CG2-CD2 3.91Å; T25-F27 HydrophobicContact CG2-CE2 3.83Å; T25-I33 CarbonylContact O-C 3.5Å; T25-I33 WeakPolarHBondContact O-CA 3.34Å; T25-G34 PolarHBondContact N-O 3.46Å; T25-G34 PolarHBondContact O-N 2.96Å; T25-E65 WeakPolarHBondContact CA-OE1 3.45Å
26I95.6Very high93.8Very high38 Ų3843.3 Ų43.320%0.19522%0.222CC..EExtended strand (participates in β ladder)trans-119.9116.1165.8-59.6172.3000107.4V23 V61 V63 E65V23-I26 HydrophobicContact CG1-CD1 4.01Å; V23-I26 HydrophobicContact CG1-CG1 3.69Å; I26-V61 HydrophobicContact CD1-CG1 4.13Å; I26-V61 HydrophobicContact CG2-CG1 4.3Å; I26-V61 HydrophobicContact CG2-CG2 4.46Å; I26-V63 HydrophobicContact CD1-CG2 4.24Å; I26-V63 VanDerWaalsContact CD1-O 3.29Å; I26-V63 WeakPolarHBondContact CD1-O 3.16Å; I26-E65 HydrophobicContact CB-CG 4.23Å; I26-E65 HydrophobicContact CD1-CG 4.15Å; I26-E65 HydrophobicContact CG1-CG 3.96Å; I26-E65 PolarHBondContact N-OE1 2.71Å
27F93Very high93.6Very high82 Ų8241.2 Ų41.236%0.3622%0.217SC..  trans-66.1146.2-178.6-78.1-113000110.5T25 T29 K30 H31 A32 L44T25-F27 HydrophobicContact CG2-CD2 3.91Å; T25-F27 HydrophobicContact CG2-CE2 3.83Å; F27-T29 VanDerWaalsContact C-N 3.26Å; F27-T29 PolarHBondContact O-N 3.1Å; F27-K30 VanDerWaalsContact O-CA 3.31Å; F27-K30 WeakPolarHBondContact O-CA 3.07Å; F27-K30 PolarHBondContact O-N 2.94Å; F27-H31 AromaticContact CD1-CE1 3.73Å; F27-H31 AromaticContact CG-CE1 3.99Å; F27-A32 HydrophobicContact CB-CB 4.39Å; F27-A32 HydrophobicContact CD2-CB 3.65Å; F27-A32 WeakPolarHBondContact CD2-O 3.14Å; F27-A32 HydrophobicContact CE2-CB 4.04Å; F27-A32 HydrophobicContact CG-CB 3.97Å; F27-A32 PolarHBondContact N-O 2.88Å; F27-A32 VanDerWaalsContact N-O 3.09Å; F27-L44 HydrophobicContact CE2-CD1 3.84Å; F27-L44 HydrophobicContact CZ-CD1 4.45Å
28Q91.7Very high93.4Very high192 Ų19248.3 Ų48.390%0.89725%0.249SC*.THydrogen-bonded Turntrans-56.1-39.4-175-176.6178.3-11.700113.2K30Q28-K30 PolarHBondContact O-N 2.98Å
29T92.8Very high93.3Very high21 Ų2151 Ų5113%0.12927%0.269CS..THydrogen-bonded Turntrans-879.5176.957.30000112.8F27 H31 V52 G56 F59F27-T29 VanDerWaalsContact C-N 3.26Å; F27-T29 PolarHBondContact O-N 3.1Å; T29-H31 PolarHBondContact O-N 2.73Å; T29-H31 PolarHBondContact OG1-CE1 2.78Å; T29-H31 PolarHBondContact OG1-ND1 3.45Å; T29-V52 HydrophobicContact CG2-CG2 4.22Å; T29-G56 WeakPolarHBondContact O-CA 3.29Å; T29-G56 PolarHBondContact O-N 3.45Å; T29-F59 WeakPolarHBondContact O-CD2 3.32Å
30K93.1Very high93.2Very high85 Ų8550.6 Ų50.637%0.3728%0.275SS..SBendtrans60.24.6171.3-57.7176-174.5179.30116.5F27 Q28 A32 F59 V61F27-K30 VanDerWaalsContact O-CA 3.31Å; F27-K30 WeakPolarHBondContact O-CA 3.07Å; F27-K30 PolarHBondContact O-N 2.94Å; Q28-K30 PolarHBondContact O-N 2.98Å; K30-A32 PolarHBondContact O-N 3.17Å; K30-F59 HydrophobicContact CB-CB 3.68Å; K30-F59 HydrophobicContact CB-CD2 4.36Å; K30-F59 HydrophobicContact CB-CG 4.37Å; K30-F59 WeakPolarHBondContact CD-O 3.45Å; K30-V61 HydrophobicContact CB-CG2 3.67Å; K30-V61 HydrophobicContact CD-CG2 3.91Å; K30-V61 HydrophobicContact CG-CG2 3.81Å
31H91Very high92.8Very high15 Ų1546.2 Ų46.27%0.06926%0.256CS..SBendtrans-71.8-16.7179.271.6-74.3000113.3F27 T29 H46 I47 F59F27-H31 AromaticContact CD1-CE1 3.73Å; F27-H31 AromaticContact CG-CE1 3.99Å; T29-H31 PolarHBondContact O-N 2.73Å; T29-H31 PolarHBondContact OG1-CE1 2.78Å; T29-H31 PolarHBondContact OG1-ND1 3.45Å; H31-H46 AromaticContact CD2-CD2 3.7Å; H31-H46 AromaticContact CD2-CE1 3.79Å; H31-H46 AromaticContact CD2-NE2 3.32Å; H31-H46 PolarHBondContact CD2-NE2 2.88Å; H31-H46 VanDerWaalsContact CD2-NE2 3.32Å; H31-H46 AromaticContact NE2-NE2 3.74Å; H31-I47 PolarHBondContact O-N 3.09Å; H31-F59 HydrophobicContact CB-CD2 4.24Å; H31-F59 HydrophobicContact CB-CE2 3.59Å; H31-F59 HydrophobicContact CB-CZ 4.05Å
32A93.5Very high92.7Very high0 Ų050.2 Ų50.20%027%0.274CS..EExtended strand (participates in β ladder)trans-141.5144.5-179.200000112.7F27 K30 L44 I45 H46F27-A32 HydrophobicContact CB-CB 4.39Å; F27-A32 HydrophobicContact CD2-CB 3.65Å; F27-A32 WeakPolarHBondContact CD2-O 3.14Å; F27-A32 HydrophobicContact CE2-CB 4.04Å; F27-A32 HydrophobicContact CG-CB 3.97Å; F27-A32 PolarHBondContact N-O 2.88Å; F27-A32 VanDerWaalsContact N-O 3.09Å; K30-A32 PolarHBondContact O-N 3.17Å; A32-L44 HydrophobicContact CB-CD1 4.17Å; A32-I45 CarbonylContact C-O 3.51Å; A32-I45 WeakPolarHBondContact CA-O 3.4Å; A32-I45 WeakPolarHBondContact CB-O 3.09Å; A32-H46 HydrophobicContact CB-CB 4.42Å
33I95.1Very high92.4Very high1 Ų148 Ų481%0.00526%0.261CS..EExtended strand (participates in β ladder)trans-131.8125.2179.3-61.4176000108.3V23 T25 L35 I45 V61 V63 L75 V76V23-I33 HydrophobicContact CG1-CG2 4.1Å; T25-I33 CarbonylContact O-C 3.5Å; T25-I33 WeakPolarHBondContact O-CA 3.34Å; I33-L35 HydrophobicContact CG2-CD2 4.03Å; I33-I45 PolarHBondContact N-O 2.79Å; I33-I45 PolarHBondContact O-N 2.82Å; I33-V61 HydrophobicContact CD1-CG1 4.38Å; I33-V63 HydrophobicContact CD1-CG2 4.35Å; I33-L75 HydrophobicContact CD1-CB 3.88Å; I33-V76 HydrophobicContact CD1-CB 4.08Å; I33-V76 HydrophobicContact CD1-CG1 4.03Å
34G94.9Very high92.2Very high7 Ų749.5 Ų49.57%0.07227%0.268CS..EExtended strand (participates in β ladder)trans-94.2134.2172.800000110.9V23 T24 T25 V43V23-G34 CarbonylContact C-O 3.45Å; T24-G34 PolarHBondContact N-O 3.45Å; T24-G34 PolarHBondContact OG1-O 3.02Å; T25-G34 PolarHBondContact N-O 3.46Å; T25-G34 PolarHBondContact O-N 2.96Å; G34-V43 CarbonylContact C-O 3.59Å; G34-V43 WeakPolarHBondContact CA-O 3.48Å
35L95.2Very high92.1Very high0 Ų046.6 Ų46.60%025%0.25CS..EExtended strand (participates in β ladder)trans-122.7148.3175-55180000109.2A17 P18 I19 T22 V23 I33 E42 V43 I45 V69 L75A17-L35 HydrophobicContact CB-CD1 4.07Å; P18-L35 HydrophobicContact CG-CD1 4.41Å; I19-L35 HydrophobicContact CD1-CB 4.33Å; I19-L35 HydrophobicContact CG1-CD1 4.16Å; T22-L35 CarbonylContact O-C 3.6Å; T22-L35 VanDerWaalsContact O-CA 3.32Å; T22-L35 WeakPolarHBondContact O-CA 3.38Å; V23-L35 HydrophobicContact CB-CD2 4.26Å; V23-L35 HydrophobicContact CG2-CD2 3.71Å; I33-L35 HydrophobicContact CG2-CD2 4.03Å; L35-E42 CarbonylContact O-C 3.6Å; L35-E42 WeakPolarHBondContact O-CA 3.39Å; L35-V43 HydrophobicContact CB-CB 4.42Å; L35-V43 PolarHBondContact N-O 2.89Å; L35-V43 PolarHBondContact O-N 2.86Å; L35-I45 HydrophobicContact CD1-CD1 4Å; L35-V69 HydrophobicContact CD1-CG2 4.38Å; L35-V69 HydrophobicContact CD2-CG2 3.89Å; L35-L75 HydrophobicContact CD1-CD1 4.25Å
36T93.6Very high92Very high33 Ų3345.8 Ų45.820%0.20224%0.242CC..EExtended strand (participates in β ladder)trans-124121.3168.2-60.60000108.9G21 T22 T24 S41G21-T36 CarbonylContact C-O 3.47Å; G21-T36 WeakPolarHBondContact CA-O 3.31Å; T22-T36 PolarHBondContact N-O 2.94Å; T22-T36 PolarHBondContact O-N 3.29Å; T24-T36 WeakPolarHBondContact CG2-OG1 3.43Å; T36-S41 WeakPolarHBondContact CA-O 3.21Å
37S91.8Very high91.9Very high17 Ų1744 Ų4412%0.11923%0.233CC..EExtended strand (participates in β ladder)trans-67166.1175.464.90000111.6E20 S39 G40 S41E20-S37 WeakPolarHBondContact O-CA 3.4Å; S37-S39 PolarHBondContact O-N 2.79Å; S37-S39 PolarHBondContact OG-OG 3.32Å; S37-G40 PolarHBondContact O-N 3.02Å; S37-G40 PolarHBondContact OG-N 3.46Å; S37-S41 PolarHBondContact N-O 2.78Å; S37-S41 WeakPolarHBondContact OG-CA 3.32Å; S37-S41 WeakPolarHBondContact OG-CB 3.35Å; S37-S41 PolarHBondContact OG-N 2.75Å; S37-S41 PolarHBondContact OG-O 2.82Å
38Q88.8Confident91.7Very high155 Ų15540.1 Ų40.172%0.72422%0.216SC*.THydrogen-bonded Turntrans-63.5-25.9174.8-60.9-169.320.500113.5E20 G40E20-Q38 PolarHBondContact OE1-NE2 2.98Å; Q38-G40 PolarHBondContact O-N 2.74Å
39S87.2Confident91.5Very high99 Ų9934.7 Ų34.769%0.69219%0.193SC*.THydrogen-bonded Turntrans-78.2-6.7174.654.90000113.1S37 S41S37-S39 PolarHBondContact O-N 2.79Å; S37-S39 PolarHBondContact OG-OG 3.32Å; S39-S41 PolarHBondContact OG-OG 2.82Å
40G87.3Confident91.3Very high34 Ų3438.6 Ų38.635%0.35121%0.213SC..  trans92.2-0.1-179.400000114.2S37 Q38 E42 N98S37-G40 PolarHBondContact O-N 3.02Å; S37-G40 PolarHBondContact OG-N 3.46Å; Q38-G40 PolarHBondContact O-N 2.74Å; G40-E42 PolarHBondContact O-N 2.86Å; G40-N98 PolarHBondContact O-ND2 3.14Å
41S87.5Confident91.1Very high11 Ų1134.5 Ų34.58%0.07720%0.195CC..  trans-64.9129.7173.4-51.30000110.7T36 S37 S39 E101T36-S41 WeakPolarHBondContact CA-O 3.21Å; S37-S41 PolarHBondContact N-O 2.78Å; S37-S41 WeakPolarHBondContact OG-CA 3.32Å; S37-S41 WeakPolarHBondContact OG-CB 3.35Å; S37-S41 PolarHBondContact OG-N 2.75Å; S37-S41 PolarHBondContact OG-O 2.82Å; S39-S41 PolarHBondContact OG-OG 2.82Å; S41-E101 WeakPolarHBondContact CB-OE2 3.5Å; S41-E101 PolarHBondContact OG-OE2 2.82Å
42E91.1Very high91.1Very high87 Ų8737.1 Ų37.141%0.40721%0.212SC..EExtended strand (participates in β ladder)trans-96.6122.8178.9-67.3177.6177.100109.7L35 G40 V96 T97 N98L35-E42 CarbonylContact O-C 3.6Å; L35-E42 WeakPolarHBondContact O-CA 3.39Å; G40-E42 PolarHBondContact O-N 2.86Å; E42-V96 CarbonylContact O-C 3.52Å; E42-V96 WeakPolarHBondContact O-CA 3.15Å; E42-T97 WeakPolarHBondContact CB-OG1 3.49Å; E42-T97 PolarHBondContact O-N 3.27Å; E42-T97 PolarHBondContact O-OG1 3.15Å; E42-T97 PolarHBondContact OE2-OG1 3.42Å; E42-N98 HydrophobicContact CB-CB 4.26Å; E42-N98 HydrophobicContact CG-CB 4.22Å; E42-N98 PolarHBondContact N-ND2 3.32Å; E42-N98 PolarHBondContact N-OD1 2.84Å; E42-N98 VanDerWaalsContact N-OD1 3.1Å
43V91Very high91Very high7 Ų743.1 Ų43.14%0.04224%0.24CC..EExtended strand (participates in β ladder)trans-114.5124.3178.6179.40000109.4P18 I19 G34 L35 I45 T94 L95 V96P18-V43 HydrophobicContact CG-CG1 4.01Å; I19-V43 HydrophobicContact CD1-CB 4.05Å; I19-V43 HydrophobicContact CD1-CG2 3.53Å; I19-V43 HydrophobicContact CG1-CG2 4.18Å; G34-V43 CarbonylContact C-O 3.59Å; G34-V43 WeakPolarHBondContact CA-O 3.48Å; L35-V43 HydrophobicContact CB-CB 4.42Å; L35-V43 PolarHBondContact N-O 2.89Å; L35-V43 PolarHBondContact O-N 2.86Å; V43-I45 HydrophobicContact CG1-CG1 4.47Å; V43-T94 HydrophobicContact CG1-CG2 3.59Å; V43-L95 CarbonylContact C-O 3.48Å; V43-L95 VanDerWaalsContact CA-O 3.29Å; V43-L95 WeakPolarHBondContact CA-O 3.48Å; V43-V96 HydrophobicContact CG2-CG2 4.07Å
44L92.3Very high90.8Very high32 Ų3244.5 Ų44.517%0.16825%0.247CC..EExtended strand (participates in β ladder)trans-105.6121.4172.7-176.869.2000109.4F27 A32 L95 T97F27-L44 HydrophobicContact CE2-CD1 3.84Å; F27-L44 HydrophobicContact CZ-CD1 4.45Å; A32-L44 HydrophobicContact CB-CD1 4.17Å; L44-L95 HydrophobicContact CB-CB 4.4Å; L44-L95 HydrophobicContact CD2-CD1 4.43Å; L44-L95 PolarHBondContact N-O 3.4Å; L44-L95 PolarHBondContact O-N 3.04Å; L44-T97 HydrophobicContact CB-CG2 3.81Å; L44-T97 HydrophobicContact CD2-CG2 4.43Å
45I93.1Very high90.6Very high3 Ų350.7 Ų50.72%0.01528%0.279CS..EExtended strand (participates in β ladder)trans-98.1120.9171-55167.4000107.2I15 P18 A32 I33 L35 V43 L75 V92 L93I15-I45 HydrophobicContact CG2-CG2 4.21Å; P18-I45 VanDerWaalsContact CD-CD1 3.43Å; P18-I45 HydrophobicContact CG-CD1 4Å; P18-I45 HydrophobicContact CG-CG1 4.27Å; A32-I45 CarbonylContact C-O 3.51Å; A32-I45 WeakPolarHBondContact CA-O 3.4Å; A32-I45 WeakPolarHBondContact CB-O 3.09Å; I33-I45 PolarHBondContact N-O 2.79Å; I33-I45 PolarHBondContact O-N 2.82Å; L35-I45 HydrophobicContact CD1-CD1 4Å; V43-I45 HydrophobicContact CG1-CG1 4.47Å; I45-L75 HydrophobicContact CD1-CD1 3.27Å; I45-V92 HydrophobicContact CG2-CG1 3.88Å; I45-L93 CarbonylContact C-O 3.56Å; I45-L93 VanDerWaalsContact CA-O 3.31Å; I45-L93 WeakPolarHBondContact CA-O 3.42Å
46H92.6Very high90.4Very high42 Ų4251.2 Ų51.219%0.19428%0.284CS..EExtended strand (participates in β ladder)trans-121.3125.6179.1-174.5-62.6000110H31 A32 G48 V92 L93H31-H46 AromaticContact CD2-CD2 3.7Å; H31-H46 AromaticContact CD2-CE1 3.79Å; H31-H46 AromaticContact CD2-NE2 3.32Å; H31-H46 PolarHBondContact CD2-NE2 2.88Å; H31-H46 VanDerWaalsContact CD2-NE2 3.32Å; H31-H46 AromaticContact NE2-NE2 3.74Å; A32-H46 HydrophobicContact CB-CB 4.42Å; H46-G48 PolarHBondContact CE1-O 2.93Å; H46-G48 PolarHBondContact ND1-O 2.85Å; H46-V92 CarbonylContact O-C 3.58Å; H46-L93 HydrophobicContact CB-CB 4.27Å; H46-L93 PolarHBondContact N-O 3.31Å; H46-L93 PolarHBondContact O-N 3.34Å
47I93.1Very high90.3Very high1 Ų153.1 Ų53.11%0.00530%0.303CS..EExtended strand (participates in β ladder)trans-106.4110.6-169.3-47.8160.8000109.6I15 H31 T51 F59 V76 A78 F80 I83 V92I15-I47 HydrophobicContact CD1-CB 4.45Å; I15-I47 HydrophobicContact CD1-CD1 3.88Å; I15-I47 HydrophobicContact CD1-CG1 3.72Å; I15-I47 HydrophobicContact CD1-CG2 3.88Å; H31-I47 PolarHBondContact O-N 3.09Å; I47-T51 WeakPolarHBondContact O-CB 3.32Å; I47-T51 WeakPolarHBondContact O-CG2 3.45Å; I47-T51 PolarHBondContact O-OG1 3Å; I47-F59 HydrophobicContact CB-CE1 3.78Å; I47-F59 HydrophobicContact CB-CZ 4.21Å; I47-F59 HydrophobicContact CD1-CD1 4.11Å; I47-F59 HydrophobicContact CD1-CE1 4.14Å; I47-F59 HydrophobicContact CG2-CD1 4.39Å; I47-F59 HydrophobicContact CG2-CE1 3.55Å; I47-F59 HydrophobicContact CG2-CZ 4.27Å; I47-V76 HydrophobicContact CD1-CB 4.3Å; I47-V76 HydrophobicContact CD1-CG1 3.43Å; I47-V76 VanDerWaalsContact CD1-CG1 3.43Å; I47-V76 HydrophobicContact CD1-CG2 3.93Å; I47-A78 HydrophobicContact CG2-CB 3.96Å; I47-F80 HydrophobicContact CG2-CE1 3.97Å; I47-F80 HydrophobicContact CG2-CZ 4.13Å; I47-I83 HydrophobicContact CG2-CD1 4.46Å; I47-V92 HydrophobicContact CG2-CG2 4.33Å
48G89Confident90.4Very high0 Ų052.6 Ų52.60%030%0.299CS..EExtended strand (participates in β ladder)trans76.8-178-175.400000113.8H46 A89 V91H46-G48 PolarHBondContact CE1-O 2.93Å; H46-G48 PolarHBondContact ND1-O 2.85Å; G48-A89 WeakPolarHBondContact CA-O 3.47Å; G48-V91 WeakPolarHBondContact CA-O 3.46Å; G48-V91 PolarHBondContact N-O 3.49Å
49L88Confident90.8Very high79 Ų7945.5 Ų45.541%0.41427%0.266SS..EExtended strand (participates in β ladder)trans-113.2136.3170-62.8176.3000109.6T51 A89 V91 L93L49-T51 PolarHBondContact O-N 2.98Å; L49-T51 VanDerWaalsContact O-N 3.12Å; L49-A89 HydrophobicContact CB-CB 3.97Å; L49-A89 HydrophobicContact CD1-CB 3.92Å; L49-A89 HydrophobicContact CG-CB 4.01Å; L49-A89 PolarHBondContact N-O 3.19Å; L49-V91 HydrophobicContact CD1-CG1 4.24Å; L49-V91 HydrophobicContact CD2-CG1 4.28Å; L49-V91 HydrophobicContact CG-CG1 3.76Å; L49-L93 HydrophobicContact CD2-CD1 4.02Å
50D87.9Confident91.2Very high102 Ų10246.3 Ų46.355%0.54526%0.259SS..SBendtrans53.826.4-176.8-54.3-31.8000114.1V52 E53 K88D50-V52 VanDerWaalsContact C-N 3.25Å; D50-V52 PolarHBondContact O-N 3.1Å; D50-E53 PolarHBondContact O-N 3.05Å; D50-K88 HydrophobicContact CB-CD 4.09Å; D50-K88 WeakPolarHBondContact O-CE 3.4Å; D50-K88 PolarHBondContact O-NZ 3.23Å
51T89.9Confident91.6Very high0 Ų046.4 Ų46.40%025%0.252CS..G310 helixtrans-77.8-10.2177.748.90000113.3I47 L49 E53 L54 F59 I83 K88I47-T51 WeakPolarHBondContact O-CB 3.32Å; I47-T51 WeakPolarHBondContact O-CG2 3.45Å; I47-T51 PolarHBondContact O-OG1 3Å; L49-T51 PolarHBondContact O-N 2.98Å; L49-T51 VanDerWaalsContact O-N 3.12Å; T51-E53 PolarHBondContact O-N 3.42Å; T51-L54 HydrophobicContact CG2-CD1 4.07Å; T51-L54 WeakPolarHBondContact O-CB 3.49Å; T51-L54 PolarHBondContact O-N 2.9Å; T51-F59 HydrophobicContact CG2-CZ 4.14Å; T51-I83 HydrophobicContact CG2-CD1 4.35Å; T51-I83 HydrophobicContact CG2-CG1 4.31Å; T51-I83 HydrophobicContact CG2-CG2 3.96Å; T51-K88 HydrophobicContact CG2-CB 4.24Å
52V90.6Very high92.1Very high69 Ų6949.5 Ų49.542%0.41827%0.266SS..G310 helixtrans-53.6-33.2167.265.10000111.3T29 D50 L54 D55T29-V52 HydrophobicContact CG2-CG2 4.22Å; D50-V52 VanDerWaalsContact C-N 3.25Å; D50-V52 PolarHBondContact O-N 3.1Å; V52-L54 PolarHBondContact O-N 3.42Å; V52-D55 PolarHBondContact O-N 2.74Å
53E90.4Very high92.3Very high126 Ų12646 Ų4659%0.58925%0.25SS*.G310 helixtrans-70.7-8.3178.4-60-178.2-179.400113.8D50 T51 D55 K88D50-E53 PolarHBondContact O-N 3.05Å; T51-E53 PolarHBondContact O-N 3.42Å; E53-D55 VanDerWaalsContact C-N 3.3Å; E53-K88 VanDerWaalsContact CD-NZ 3.34Å; E53-K88 IonicContact OE1-NZ 3.32Å; E53-K88 WeakPolarHBondContact OE2-CE 3.45Å; E53-K88 IonicContact OE2-NZ 3.27Å; E53-K88 PolarHBondContact OE2-NZ 2.72Å
54L91.6Very high92.6Very high31 Ų3152.1 Ų52.116%0.16228%0.278CS..G310 helixtrans-89.95.2178.2-53.3178.7000112.7T51 V52 G56 A57 P58 I83 A86 K88T51-L54 HydrophobicContact CG2-CD1 4.07Å; T51-L54 WeakPolarHBondContact O-CB 3.49Å; T51-L54 PolarHBondContact O-N 2.9Å; V52-L54 PolarHBondContact O-N 3.42Å; L54-G56 PolarHBondContact O-N 2.83Å; L54-A57 VanDerWaalsContact O-CB 3.26Å; L54-A57 WeakPolarHBondContact O-CB 3.3Å; L54-A57 PolarHBondContact O-N 3.29Å; L54-P58 HydrophobicContact CB-CG 3.98Å; L54-P58 HydrophobicContact CD1-CG 3.8Å; L54-I83 HydrophobicContact CD1-CG1 4.02Å; L54-A86 HydrophobicContact CD1-CB 4.39Å; L54-A86 HydrophobicContact CD2-CB 3.45Å; L54-A86 VanDerWaalsContact CD2-CB 3.45Å; L54-K88 HydrophobicContact CD1-CG 4.34Å; L54-K88 HydrophobicContact CD2-CG 4.5Å
55D91.2Very high92.8Very high137 Ų13755.9 Ų55.973%0.73330%0.295SS*.THydrogen-bonded Turntrans49.931.7173-69.7-37.3000114.7V52 E53 A57V52-D55 PolarHBondContact O-N 2.74Å; E53-D55 VanDerWaalsContact C-N 3.3Å; D55-A57 VanDerWaalsContact C-N 3.26Å; D55-A57 PolarHBondContact O-N 2.86Å
56G90.6Very high93Very high11 Ų1158.5 Ų58.511%0.11332%0.322CS..THydrogen-bonded Turntrans77.41.2-179.100000115.7T29 L54 P58 F59T29-G56 WeakPolarHBondContact O-CA 3.29Å; T29-G56 PolarHBondContact O-N 3.45Å; L54-G56 PolarHBondContact O-N 2.83Å; G56-P58 VanDerWaalsContact C-CD 3.41Å; G56-F59 PolarHBondContact O-N 3.32Å
57A91.8Very high93.2Very high72 Ų7259.4 Ų59.460%0.59533%0.327SS*.THydrogen-bonded Turntrans-58.9-33.5-179.700000115.8L54 D55L54-A57 VanDerWaalsContact O-CB 3.26Å; L54-A57 WeakPolarHBondContact O-CB 3.3Å; L54-A57 PolarHBondContact O-N 3.29Å; D55-A57 VanDerWaalsContact C-N 3.26Å; D55-A57 PolarHBondContact O-N 2.86Å
58P93.7Very high93.4Very high6 Ų664.1 Ų64.14%0.03936%0.356CS..THydrogen-bonded Turntrans-92.60.5178.436.8-35.4000113.3L54 G56 A78 D79 K82 I83L54-P58 HydrophobicContact CB-CG 3.98Å; L54-P58 HydrophobicContact CD1-CG 3.8Å; G56-P58 VanDerWaalsContact C-CD 3.41Å; P58-A78 WeakPolarHBondContact O-CA 3.37Å; P58-D79 HydrophobicContact CB-CB 4.08Å; P58-D79 PolarHBondContact O-N 2.8Å; P58-K82 HydrophobicContact CB-CB 3.98Å; P58-K82 HydrophobicContact CB-CD 4.3Å; P58-I83 HydrophobicContact CB-CG1 4.04Å; P58-I83 HydrophobicContact CG-CG1 4.12Å
59F96.1Very high93.8Very high7 Ų764.3 Ų64.33%0.03136%0.357CS..EExtended strand (participates in β ladder)trans-118.2119.3-169.1-56.1-58.1000112.2T29 K30 H31 I47 T51 G56 V76 A78 I83T29-F59 WeakPolarHBondContact O-CD2 3.32Å; K30-F59 HydrophobicContact CB-CB 3.68Å; K30-F59 HydrophobicContact CB-CD2 4.36Å; K30-F59 HydrophobicContact CB-CG 4.37Å; K30-F59 WeakPolarHBondContact CD-O 3.45Å; H31-F59 HydrophobicContact CB-CD2 4.24Å; H31-F59 HydrophobicContact CB-CE2 3.59Å; H31-F59 HydrophobicContact CB-CZ 4.05Å; I47-F59 HydrophobicContact CB-CE1 3.78Å; I47-F59 HydrophobicContact CB-CZ 4.21Å; I47-F59 HydrophobicContact CD1-CD1 4.11Å; I47-F59 HydrophobicContact CD1-CE1 4.14Å; I47-F59 HydrophobicContact CG2-CD1 4.39Å; I47-F59 HydrophobicContact CG2-CE1 3.55Å; I47-F59 HydrophobicContact CG2-CZ 4.27Å; T51-F59 HydrophobicContact CG2-CZ 4.14Å; G56-F59 PolarHBondContact O-N 3.32Å; F59-V76 HydrophobicContact CB-CG2 4.21Å; F59-V76 HydrophobicContact CD1-CG2 4.46Å; F59-A78 HydrophobicContact CD1-CB 4.02Å; F59-A78 HydrophobicContact CE1-CB 4.1Å; F59-I83 HydrophobicContact CE1-CD1 3.77Å; F59-I83 HydrophobicContact CZ-CD1 4Å
60E96.3Very high94.1Very high116 Ų11663.5 Ų63.554%0.54235%0.353SS..EExtended strand (participates in β ladder)trans-106.3106.3170.2-173.4178.1164.200109.3H62 V76 I77E60-H62 PolarHBondContact O-CD2 3.17Å; E60-H62 VanDerWaalsContact O-CD2 3.27Å; E60-H62 IonicContact OE1-CE1 3.37Å; E60-H62 PolarHBondContact OE1-CE1 2.66Å; E60-H62 VanDerWaalsContact OE1-CE1 3.32Å; E60-H62 IonicContact OE1-NE2 2.73Å; E60-V76 CarbonylContact O-C 3.59Å; E60-V76 VanDerWaalsContact O-CA 3.22Å; E60-V76 WeakPolarHBondContact O-CA 3.45Å; E60-V76 WeakPolarHBondContact O-CG2 3.34Å; E60-I77 HydrophobicContact CB-CB 4.34Å; E60-I77 PolarHBondContact N-O 3.09Å; E60-I77 PolarHBondContact O-N 2.78Å
61V96.1Very high94.3Very high35 Ų3563.4 Ų63.421%0.21235%0.349CS..EExtended strand (participates in β ladder)trans-87.8132.4-179175.70000109.8I26 K30 I33 V63 V76I26-V61 HydrophobicContact CD1-CG1 4.13Å; I26-V61 HydrophobicContact CG2-CG1 4.3Å; I26-V61 HydrophobicContact CG2-CG2 4.46Å; K30-V61 HydrophobicContact CB-CG2 3.67Å; K30-V61 HydrophobicContact CD-CG2 3.91Å; K30-V61 HydrophobicContact CG-CG2 3.81Å; I33-V61 HydrophobicContact CD1-CG1 4.38Å; V61-V63 HydrophobicContact CG1-CG2 3.94Å; V61-V63 WeakPolarHBondContact CG1-O 3.12Å; V61-V76 HydrophobicContact CG2-CB 4.41Å; V61-V76 HydrophobicContact CG2-CG2 4.13Å
62H97Very high94.4Very high77 Ų7769 Ų6936%0.35638%0.379SS..  trans-108.36.8-176.7-70.7-87.9000113.8E60 L74 L75 I77E60-H62 PolarHBondContact O-CD2 3.17Å; E60-H62 VanDerWaalsContact O-CD2 3.27Å; E60-H62 IonicContact OE1-CE1 3.37Å; E60-H62 PolarHBondContact OE1-CE1 2.66Å; E60-H62 VanDerWaalsContact OE1-CE1 3.32Å; E60-H62 IonicContact OE1-NE2 2.73Å; H62-L74 HydrophobicContact CB-CD2 4.18Å; H62-L74 HydrophobicContact CB-CG 4.17Å; H62-L75 PolarHBondContact N-O 3.02Å; H62-I77 VanDerWaalsContact NE2-CD1 3.28Å; H62-I77 WeakPolarHBondContact NE2-CD1 3.37Å; H62-I77 WeakPolarHBondContact NE2-CG1 3.01Å
63V97.1Very high94.6Very high14 Ų1467.1 Ų67.19%0.08537%0.368CS..  trans-127.5166.2179.4-65.20000112.1V23 I26 I33 V61 Q67 V69 T73 L74 L75V23-V63 HydrophobicContact CG1-CG2 4.49Å; V23-V63 HydrophobicContact CG2-CB 4.15Å; V23-V63 HydrophobicContact CG2-CG2 4.01Å; I26-V63 HydrophobicContact CD1-CG2 4.24Å; I26-V63 VanDerWaalsContact CD1-O 3.29Å; I26-V63 WeakPolarHBondContact CD1-O 3.16Å; I33-V63 HydrophobicContact CD1-CG2 4.35Å; V61-V63 HydrophobicContact CG1-CG2 3.94Å; V61-V63 WeakPolarHBondContact CG1-O 3.12Å; V63-Q67 VanDerWaalsContact CA-OE1 3.27Å; V63-V69 HydrophobicContact CG1-CG1 4.13Å; V63-T73 HydrophobicContact CG1-CG2 4.07Å; V63-L74 WeakPolarHBondContact CG1-O 3.38Å; V63-L75 HydrophobicContact CG1-CD2 3.83Å; V63-L75 HydrophobicContact CG2-CD2 4.08Å
64Q96.7Very high94.9Very high135 Ų13562.9 Ų62.963%0.63135%0.349SS*.  trans-125.1156174.558.2177.969.600111.6V23 G66 Q67V23-Q64 WeakPolarHBondContact CB-O 3.48Å; Q64-G66 PolarHBondContact O-N 2.78Å; Q64-Q67 HydrophobicContact CG-CB 4.02Å; Q64-Q67 VanDerWaalsContact N-OE1 3.13Å; Q64-Q67 WeakPolarHBondContact O-CB 3.46Å; Q64-Q67 PolarHBondContact O-N 2.78Å; Q64-Q67 VanDerWaalsContact O-N 3.09Å
65E96.5Very high95.2Very high111 Ų11161.4 Ų61.452%0.51934%0.341SS..THydrogen-bonded Turntrans-57.7137.4172.5-63.6-176.8146.500110.7T25 I26 Q67T25-E65 WeakPolarHBondContact CA-OE1 3.45Å; I26-E65 HydrophobicContact CB-CG 4.23Å; I26-E65 HydrophobicContact CD1-CG 4.15Å; I26-E65 HydrophobicContact CG1-CG 3.96Å; I26-E65 PolarHBondContact N-OE1 2.71Å; E65-Q67 VanDerWaalsContact C-N 3.31Å
66G96.9Very high95.4Very high57 Ų5754.9 Ų54.959%0.58831%0.306SS*.THydrogen-bonded Turntrans82.5-3.5-173.900000115.1V23 Q64V23-G66 PolarHBondContact O-N 3.11Å; Q64-G66 PolarHBondContact O-N 2.78Å
67Q97.6Very high95.7Very high62 Ų6256.7 Ų56.729%0.2931%0.313SS..  trans-72.6134.7175.8-177.7173.8-19.800111.3T22 V23 V63 Q64 E65 V69T22-Q67 CarbonylContact C-O 3.53Å; T22-Q67 WeakPolarHBondContact CA-O 3.04Å; V23-Q67 HydrophobicContact CG2-CB 4.41Å; V23-Q67 PolarHBondContact N-O 2.9Å; V63-Q67 VanDerWaalsContact CA-OE1 3.27Å; Q64-Q67 HydrophobicContact CG-CB 4.02Å; Q64-Q67 VanDerWaalsContact N-OE1 3.13Å; Q64-Q67 WeakPolarHBondContact O-CB 3.46Å; Q64-Q67 PolarHBondContact O-N 2.78Å; Q64-Q67 VanDerWaalsContact O-N 3.09Å; E65-Q67 VanDerWaalsContact C-N 3.31Å; Q67-V69 HydrophobicContact CG-CG1 4.16Å
68V96.6Very high95.9Very high100 Ų10053.3 Ų53.361%0.60629%0.285SS*.EExtended strand (participates in β ladder)trans-78.8132.1168.6-179.50000108.9G21G21-V68 CarbonylContact O-C 3.54Å; G21-V68 WeakPolarHBondContact O-CA 3.4Å
69V96.8Very high95.9Very high4 Ų455.5 Ų55.52%0.02430%0.296CS..EExtended strand (participates in β ladder)trans-131.6153.2-176-57.60000110.1A17 E20 G21 V23 L35 V63 Q67 T73 L75A17-V69 HydrophobicContact CB-CB 4.2Å; A17-V69 HydrophobicContact CB-CG2 3.84Å; E20-V69 WeakPolarHBondContact CA-O 3.43Å; G21-V69 PolarHBondContact N-O 3.49Å; G21-V69 PolarHBondContact O-N 3.08Å; V23-V69 HydrophobicContact CG2-CG1 3.64Å; V23-V69 HydrophobicContact CG2-CG2 4.39Å; L35-V69 HydrophobicContact CD1-CG2 4.38Å; L35-V69 HydrophobicContact CD2-CG2 3.89Å; V63-V69 HydrophobicContact CG1-CG1 4.13Å; Q67-V69 HydrophobicContact CG-CG1 4.16Å; V69-T73 HydrophobicContact CB-CG2 3.88Å; V69-T73 HydrophobicContact CG1-CG2 3.71Å; V69-L75 HydrophobicContact CB-CD2 4.4Å; V69-L75 HydrophobicContact CG1-CD2 4.11Å; V69-L75 HydrophobicContact CG2-CD2 4.46Å
70D94.2Very high95.8Very high62 Ų6256 Ų5633%0.33230%0.298SS..  trans-129.6-179.7173.673.2-4.2000110.5A17 N72 T73A17-D70 WeakPolarHBondContact CB-O 3.21Å; D70-N72 PolarHBondContact O-N 3.05Å; D70-N72 WeakPolarHBondContact OD1-CA 3.4Å; D70-N72 WeakPolarHBondContact OD1-CB 3.3Å; D70-N72 PolarHBondContact OD1-N 2.89Å; D70-N72 PolarHBondContact OD2-ND2 2.87Å; D70-T73 PolarHBondContact N-OG1 2.84Å; D70-T73 VanDerWaalsContact N-OG1 3.09Å; D70-T73 VanDerWaalsContact O-CB 3.3Å; D70-T73 WeakPolarHBondContact O-CB 3.3Å; D70-T73 PolarHBondContact O-N 2.86Å; D70-T73 PolarHBondContact O-OG1 3.22Å; D70-T73 PolarHBondContact OD1-N 2.88Å; D70-T73 PolarHBondContact OD1-OG1 3.34Å
71E91.6Very high95.6Very high99 Ų9954.8 Ų54.846%0.46330%0.295SS..THydrogen-bonded Turntrans-63.1-12-178-51.9-164.8-129.500114.1A17 H113A17-E71 WeakPolarHBondContact O-CA 3.33Å; E71-H113 PolarHBondContact O-CE1 2.99Å
72N93.1Very high95.4Very high118 Ų11858.2 Ų58.263%0.63131%0.308SS*.THydrogen-bonded Turntrans-99-2.2175.9-55-68.7000112.7Y16 D70Y16-N72 WeakPolarHBondContact CD1-O 3.42Å; Y16-N72 WeakPolarHBondContact CE1-O 3.35Å; D70-N72 PolarHBondContact O-N 3.05Å; D70-N72 WeakPolarHBondContact OD1-CA 3.4Å; D70-N72 WeakPolarHBondContact OD1-CB 3.3Å; D70-N72 PolarHBondContact OD1-N 2.89Å; D70-N72 PolarHBondContact OD2-ND2 2.87Å
73T95.7Very high95.3Very high29 Ų2954.6 Ų54.618%0.17829%0.291CS..  trans-86.7118.3-175.8-58.20000111Y16 A17 V63 V69 D70 L75Y16-T73 VanDerWaalsContact CA-O 3.3Å; Y16-T73 WeakPolarHBondContact CA-O 3.44Å; Y16-T73 VanDerWaalsContact CD1-C 3.45Å; A17-T73 PolarHBondContact N-O 2.93Å; V63-T73 HydrophobicContact CG1-CG2 4.07Å; V69-T73 HydrophobicContact CB-CG2 3.88Å; V69-T73 HydrophobicContact CG1-CG2 3.71Å; D70-T73 PolarHBondContact N-OG1 2.84Å; D70-T73 VanDerWaalsContact N-OG1 3.09Å; D70-T73 VanDerWaalsContact O-CB 3.3Å; D70-T73 WeakPolarHBondContact O-CB 3.3Å; D70-T73 PolarHBondContact O-N 2.86Å; D70-T73 PolarHBondContact O-OG1 3.22Å; D70-T73 PolarHBondContact OD1-N 2.88Å; D70-T73 PolarHBondContact OD1-OG1 3.34Å; T73-L75 PolarHBondContact O-N 3.32Å
74L96.7Very high95Very high37 Ų3760.2 Ų60.219%0.19431%0.311CS..EExtended strand (participates in β ladder)trans-67.1120.4173.1177.767.9000109.7E14 Y16 H62 V63 I77E14-L74 HydrophobicContact CB-CD1 3.78Å; E14-L74 HydrophobicContact CG-CD1 4.09Å; Y16-L74 HydrophobicContact CD1-CB 4.3Å; Y16-L74 HydrophobicContact CE1-CB 3.97Å; Y16-L74 HydrophobicContact CE2-CD1 4.21Å; H62-L74 HydrophobicContact CB-CD2 4.18Å; H62-L74 HydrophobicContact CB-CG 4.17Å; V63-L74 WeakPolarHBondContact CG1-O 3.38Å; L74-I77 HydrophobicContact CD1-CG1 4.18Å; L74-I77 HydrophobicContact CD2-CD1 4.1Å; L74-I77 HydrophobicContact CD2-CG1 4.03Å
75L96.4Very high94.8Very high1 Ų161.5 Ų61.51%0.00532%0.316CS..EExtended strand (participates in β ladder)trans-91-47.8178.8-60.5-177.4000111.5I15 A17 I33 L35 I45 H62 V63 V69 T73I15-L75 WeakPolarHBondContact O-CB 3.1Å; I15-L75 PolarHBondContact O-N 3.12Å; A17-L75 HydrophobicContact CB-CD1 4.06Å; A17-L75 HydrophobicContact CB-CD2 4.06Å; A17-L75 HydrophobicContact CB-CG 4.17Å; I33-L75 HydrophobicContact CD1-CB 3.88Å; L35-L75 HydrophobicContact CD1-CD1 4.25Å; I45-L75 HydrophobicContact CD1-CD1 3.27Å; H62-L75 PolarHBondContact N-O 3.02Å; V63-L75 HydrophobicContact CG1-CD2 3.83Å; V63-L75 HydrophobicContact CG2-CD2 4.08Å; V69-L75 HydrophobicContact CB-CD2 4.4Å; V69-L75 HydrophobicContact CG1-CD2 4.11Å; V69-L75 HydrophobicContact CG2-CD2 4.46Å; T73-L75 PolarHBondContact O-N 3.32Å
76V95.9Very high94.7Very high0 Ų058.4 Ų58.40%031%0.31CS..EExtended strand (participates in β ladder)trans-159140.4-169.755.30000110.8I15 I33 I47 F59 E60 V61I15-V76 HydrophobicContact CB-CG1 3.78Å; I15-V76 HydrophobicContact CD1-CG1 4.16Å; I15-V76 HydrophobicContact CG1-CG1 4.44Å; I15-V76 HydrophobicContact CG2-CG1 4.23Å; I15-V76 PolarHBondContact N-O 2.55Å; I15-V76 PolarHBondContact O-N 3.36Å; I33-V76 HydrophobicContact CD1-CB 4.08Å; I33-V76 HydrophobicContact CD1-CG1 4.03Å; I47-V76 HydrophobicContact CD1-CB 4.3Å; I47-V76 HydrophobicContact CD1-CG1 3.43Å; I47-V76 VanDerWaalsContact CD1-CG1 3.43Å; I47-V76 HydrophobicContact CD1-CG2 3.93Å; F59-V76 HydrophobicContact CB-CG2 4.21Å; F59-V76 HydrophobicContact CD1-CG2 4.46Å; E60-V76 CarbonylContact O-C 3.59Å; E60-V76 VanDerWaalsContact O-CA 3.22Å; E60-V76 WeakPolarHBondContact O-CA 3.45Å; E60-V76 WeakPolarHBondContact O-CG2 3.34Å; V61-V76 HydrophobicContact CG2-CB 4.41Å; V61-V76 HydrophobicContact CG2-CG2 4.13Å
77I96.4Very high94.5Very high49 Ų4959 Ų5925%0.25132%0.316SS..EExtended strand (participates in β ladder)trans-101122.7166.9-59.5178.4000107.5S13 E14 E60 H62 L74S13-I77 CarbonylContact O-C 3.54Å; S13-I77 WeakPolarHBondContact O-CA 3.05Å; E14-I77 HydrophobicContact CG-CG1 4.23Å; E60-I77 HydrophobicContact CB-CB 4.34Å; E60-I77 PolarHBondContact N-O 3.09Å; E60-I77 PolarHBondContact O-N 2.78Å; H62-I77 VanDerWaalsContact NE2-CD1 3.28Å; H62-I77 WeakPolarHBondContact NE2-CD1 3.37Å; H62-I77 WeakPolarHBondContact NE2-CG1 3.01Å; L74-I77 HydrophobicContact CD1-CG1 4.18Å; L74-I77 HydrophobicContact CD2-CD1 4.1Å; L74-I77 HydrophobicContact CD2-CG1 4.03Å
78A95.6Very high94.2Very high0 Ų057.9 Ų57.90%031%0.31CS..EExtended strand (participates in β ladder)trans-107.1127.1178.700000111.4S13 I15 I47 P58 F59 F80S13-A78 WeakPolarHBondContact CB-O 3.29Å; S13-A78 PolarHBondContact O-N 2.96Å; S13-A78 PolarHBondContact OG-O 3.24Å; I15-A78 HydrophobicContact CD1-CB 4.41Å; I47-A78 HydrophobicContact CG2-CB 3.96Å; P58-A78 WeakPolarHBondContact O-CA 3.37Å; F59-A78 HydrophobicContact CD1-CB 4.02Å; F59-A78 HydrophobicContact CE1-CB 4.1Å; A78-F80 HydrophobicContact CB-CD2 4.28Å; A78-F80 HydrophobicContact CB-CE1 4.09Å; A78-F80 HydrophobicContact CB-CE2 3.77Å; A78-F80 HydrophobicContact CB-CZ 3.65Å; A78-F80 PolarHBondContact O-N 3.09Å; A78-F80 VanDerWaalsContact O-N 3.12Å
79D95.1Very high93.9Very high53 Ų5355.1 Ų55.128%0.28330%0.298SS..  trans-81.783.5171.1-170.9-26.5000109.3P58 D81 K82 I83P58-D79 HydrophobicContact CB-CB 4.08Å; P58-D79 PolarHBondContact O-N 2.8Å; D79-D81 PolarHBondContact O-N 3.26Å; D79-D81 PolarHBondContact OD1-N 2.73Å; D79-K82 HydrophobicContact CB-CB 4.21Å; D79-K82 HydrophobicContact CB-CD 4.06Å; D79-K82 HydrophobicContact CB-CG 4.29Å; D79-K82 WeakPolarHBondContact O-CB 3.12Å; D79-K82 PolarHBondContact O-N 2.59Å; D79-K82 VanDerWaalsContact O-N 3.14Å; D79-K82 PolarHBondContact OD1-N 3.33Å; D79-K82 WeakPolarHBondContact OD2-CD 3.48Å; D79-K82 WeakPolarHBondContact OD2-CE 3.36Å; D79-K82 WeakPolarHBondContact OD2-CG 3.48Å; D79-K82 IonicContact OD2-NZ 2.85Å; D79-K82 PolarHBondContact OD2-NZ 3.37Å; D79-I83 WeakPolarHBondContact O-CG1 3.47Å; D79-I83 PolarHBondContact O-N 2.86Å; D79-I83 VanDerWaalsContact O-N 3.15Å
80F92.9Very high93.6Very high17 Ų1756.3 Ų56.38%0.07530%0.303CS..Hα-helixtrans-64-25.7-179.2-71.8-65.8000113.2P10 A12 I15 I47 A78 I83 R84 E90 V92P10-F80 HydrophobicContact CB-CD2 4.21Å; P10-F80 HydrophobicContact CB-CE1 4.2Å; P10-F80 HydrophobicContact CB-CE2 3.54Å; P10-F80 HydrophobicContact CB-CZ 3.54Å; P10-F80 HydrophobicContact CG-CD1 3.84Å; P10-F80 HydrophobicContact CG-CD2 4.07Å; P10-F80 HydrophobicContact CG-CE1 3.41Å; P10-F80 VanDerWaalsContact CG-CE1 3.41Å; P10-F80 HydrophobicContact CG-CE2 3.63Å; P10-F80 HydrophobicContact CG-CG 4.17Å; P10-F80 HydrophobicContact CG-CZ 3.29Å; A12-F80 VanDerWaalsContact O-CE2 3.3Å; A12-F80 WeakPolarHBondContact O-CE2 3.29Å; I15-F80 HydrophobicContact CD1-CZ 4.23Å; I47-F80 HydrophobicContact CG2-CE1 3.97Å; I47-F80 HydrophobicContact CG2-CZ 4.13Å; A78-F80 HydrophobicContact CB-CD2 4.28Å; A78-F80 HydrophobicContact CB-CE1 4.09Å; A78-F80 HydrophobicContact CB-CE2 3.77Å; A78-F80 HydrophobicContact CB-CZ 3.65Å; A78-F80 PolarHBondContact O-N 3.09Å; A78-F80 VanDerWaalsContact O-N 3.12Å; F80-I83 HydrophobicContact CD1-CD1 3.79Å; F80-I83 HydrophobicContact CE1-CD1 4.04Å; F80-I83 PolarHBondContact O-N 3.46Å; F80-R84 WeakPolarHBondContact O-CB 3.45Å; F80-R84 PolarHBondContact O-N 3.27Å; F80-E90 HydrophobicContact CB-CG 4.37Å; F80-E90 HydrophobicContact CD1-CB 3.96Å; F80-E90 HydrophobicContact CD1-CG 4.14Å; F80-V92 HydrophobicContact CE1-CG2 4.42Å; F80-V92 HydrophobicContact CZ-CG2 3.99Å
81D92.7Very high93.4Very high90 Ų9054.8 Ų54.848%0.48130%0.296SS..Hα-helixtrans-65.2-45.3172-75.9-35.8000110.6D79 I83 R84 H85D79-D81 PolarHBondContact O-N 3.26Å; D79-D81 PolarHBondContact OD1-N 2.73Å; D81-I83 VanDerWaalsContact C-N 3.32Å; D81-I83 PolarHBondContact O-N 3.28Å; D81-R84 PolarHBondContact O-N 2.84Å; D81-R84 IonicContact OD1-NH1 3.41Å; D81-R84 PolarHBondContact OD1-NH1 2.69Å; D81-H85 WeakPolarHBondContact O-CB 3.22Å; D81-H85 PolarHBondContact O-N 3.47Å; D81-H85 PolarHBondContact O-ND1 3.12Å
82K92.7Very high93.4Very high108 Ų10850.6 Ų50.647%0.4728%0.277SS..Hα-helixtrans-60.2-40.6173.2-77.9178.5-169.8140.50112.7P58 D79 H85 A86P58-K82 HydrophobicContact CB-CB 3.98Å; P58-K82 HydrophobicContact CB-CD 4.3Å; D79-K82 HydrophobicContact CB-CB 4.21Å; D79-K82 HydrophobicContact CB-CD 4.06Å; D79-K82 HydrophobicContact CB-CG 4.29Å; D79-K82 WeakPolarHBondContact O-CB 3.12Å; D79-K82 PolarHBondContact O-N 2.59Å; D79-K82 VanDerWaalsContact O-N 3.14Å; D79-K82 PolarHBondContact OD1-N 3.33Å; D79-K82 WeakPolarHBondContact OD2-CD 3.48Å; D79-K82 WeakPolarHBondContact OD2-CE 3.36Å; D79-K82 WeakPolarHBondContact OD2-CG 3.48Å; D79-K82 IonicContact OD2-NZ 2.85Å; D79-K82 PolarHBondContact OD2-NZ 3.37Å; K82-H85 PolarHBondContact O-N 3.2Å; K82-A86 WeakPolarHBondContact O-CB 3.47Å; K82-A86 PolarHBondContact O-N 3.19Å
83I93.8Very high93.3Very high0 Ų047 Ų470%026%0.257CS..Hα-helixtrans-60.3-47.6176.6-65172.8000109.9I47 T51 L54 P58 F59 D79 F80 D81 A86 G87 K88 E90I47-I83 HydrophobicContact CG2-CD1 4.46Å; T51-I83 HydrophobicContact CG2-CD1 4.35Å; T51-I83 HydrophobicContact CG2-CG1 4.31Å; T51-I83 HydrophobicContact CG2-CG2 3.96Å; L54-I83 HydrophobicContact CD1-CG1 4.02Å; P58-I83 HydrophobicContact CB-CG1 4.04Å; P58-I83 HydrophobicContact CG-CG1 4.12Å; F59-I83 HydrophobicContact CE1-CD1 3.77Å; F59-I83 HydrophobicContact CZ-CD1 4Å; D79-I83 WeakPolarHBondContact O-CG1 3.47Å; D79-I83 PolarHBondContact O-N 2.86Å; D79-I83 VanDerWaalsContact O-N 3.15Å; F80-I83 HydrophobicContact CD1-CD1 3.79Å; F80-I83 HydrophobicContact CE1-CD1 4.04Å; F80-I83 PolarHBondContact O-N 3.46Å; D81-I83 VanDerWaalsContact C-N 3.32Å; D81-I83 PolarHBondContact O-N 3.28Å; I83-A86 PolarHBondContact O-N 2.83Å; I83-G87 PolarHBondContact O-N 3.39Å; I83-K88 HydrophobicContact CG2-CB 3.76Å; I83-K88 WeakPolarHBondContact O-CB 3.21Å; I83-K88 PolarHBondContact O-N 3.47Å; I83-K88 VanDerWaalsContact O-N 3.12Å; I83-E90 HydrophobicContact CB-CG 4.39Å; I83-E90 HydrophobicContact CG2-CG 3.99Å
84R91.6Very high93Very high133 Ų13346.2 Ų46.250%0.50225%0.252SS..Hα-helixtrans-61.7-45.7177-170.4-175.6-64.7142.54.9112.5F80 D81 A86 G87 E90F80-R84 WeakPolarHBondContact O-CB 3.45Å; F80-R84 PolarHBondContact O-N 3.27Å; D81-R84 PolarHBondContact O-N 2.84Å; D81-R84 IonicContact OD1-NH1 3.41Å; D81-R84 PolarHBondContact OD1-NH1 2.69Å; R84-A86 PolarHBondContact O-N 2.63Å; R84-G87 PolarHBondContact O-N 3.44Å; R84-E90 HydrophobicContact CB-CG 4.36Å; R84-E90 WeakPolarHBondContact CB-OE2 3.31Å; R84-E90 WeakPolarHBondContact CG-OE2 3.48Å; R84-E90 IonicContact CZ-OE1 3.84Å; R84-E90 IonicContact CZ-OE2 2.69Å; R84-E90 IonicContact NE-OE1 3.56Å; R84-E90 PolarHBondContact NE-OE1 3.48Å; R84-E90 IonicContact NE-OE2 3.2Å; R84-E90 PolarHBondContact NE-OE2 3.42Å; R84-E90 IonicContact NH2-OE1 2.63Å; R84-E90 PolarHBondContact NH2-OE1 3.12Å; R84-E90 IonicContact NH2-OE2 3.47Å; R84-E90 PolarHBondContact NH2-OE2 2.95Å
85H93Very high92.6Very high162 Ų16245.6 Ų45.675%0.7525%0.249SC*.Hα-helixtrans-64.5-27.8179.3-76.788.1000112.6D81 K82 G87D81-H85 WeakPolarHBondContact O-CB 3.22Å; D81-H85 PolarHBondContact O-N 3.47Å; D81-H85 PolarHBondContact O-ND1 3.12Å; K82-H85 PolarHBondContact O-N 3.2Å; H85-G87 PolarHBondContact O-N 3.22Å
86A93.4Very high92.1Very high46 Ų4645.7 Ų45.738%0.3825%0.25SC..THydrogen-bonded Turntrans-79.51.4172.800000113.8L54 K82 I83 R84 K88L54-A86 HydrophobicContact CD1-CB 4.39Å; L54-A86 HydrophobicContact CD2-CB 3.45Å; L54-A86 VanDerWaalsContact CD2-CB 3.45Å; K82-A86 WeakPolarHBondContact O-CB 3.47Å; K82-A86 PolarHBondContact O-N 3.19Å; I83-A86 PolarHBondContact O-N 2.83Å; R84-A86 PolarHBondContact O-N 2.63Å; A86-K88 VanDerWaalsContact C-N 3.3Å; A86-K88 HydrophobicContact CB-CG 4.05Å; A86-K88 PolarHBondContact O-N 3.36Å
87G93.1Very high91.4Very high69 Ų6948.5 Ų48.571%0.71127%0.267SS*.THydrogen-bonded Turntrans72.122.9-17900000113.6I83 R84 H85I83-G87 PolarHBondContact O-N 3.39Å; R84-G87 PolarHBondContact O-N 3.44Å; H85-G87 PolarHBondContact O-N 3.22Å
88K90.6Very high90.6Very high38 Ų3849.5 Ų49.517%0.16527%0.273CS..  trans-98.3153.7-179.2-56.8-58.3-175.8169.20110.7D50 T51 E53 L54 I83 A86D50-K88 HydrophobicContact CB-CD 4.09Å; D50-K88 WeakPolarHBondContact O-CE 3.4Å; D50-K88 PolarHBondContact O-NZ 3.23Å; T51-K88 HydrophobicContact CG2-CB 4.24Å; E53-K88 VanDerWaalsContact CD-NZ 3.34Å; E53-K88 IonicContact OE1-NZ 3.32Å; E53-K88 WeakPolarHBondContact OE2-CE 3.45Å; E53-K88 IonicContact OE2-NZ 3.27Å; E53-K88 PolarHBondContact OE2-NZ 2.72Å; L54-K88 HydrophobicContact CD1-CG 4.34Å; L54-K88 HydrophobicContact CD2-CG 4.5Å; I83-K88 HydrophobicContact CG2-CB 3.76Å; I83-K88 WeakPolarHBondContact O-CB 3.21Å; I83-K88 PolarHBondContact O-N 3.47Å; I83-K88 VanDerWaalsContact O-N 3.12Å; A86-K88 VanDerWaalsContact C-N 3.3Å; A86-K88 HydrophobicContact CB-CG 4.05Å; A86-K88 PolarHBondContact O-N 3.36Å
89A89.7Confident88.8Confident43 Ų4353 Ų5336%0.35531%0.309SS..EExtended strand (participates in β ladder)trans-74.9134.1178.700000110.9G48 L49 V91G48-A89 WeakPolarHBondContact CA-O 3.47Å; L49-A89 HydrophobicContact CB-CB 3.97Å; L49-A89 HydrophobicContact CD1-CB 3.92Å; L49-A89 HydrophobicContact CG-CB 4.01Å; L49-A89 PolarHBondContact N-O 3.19Å; A89-V91 HydrophobicContact CB-CG1 4.34Å; A89-V91 PolarHBondContact O-N 2.78Å
90E90.8Very high86.7Confident29 Ų2953.5 Ų53.514%0.13633%0.326CS..EExtended strand (participates in β ladder)trans-91.364.1177.7-60.8163.87700110.1Q9 P10 F80 I83 R84Q9-E90 VanDerWaalsContact CD-O 3.29Å; Q9-E90 PolarHBondContact NE2-O 2.59Å; Q9-E90 PolarHBondContact OE1-O 3.22Å; P10-E90 WeakPolarHBondContact CD-O 3.37Å; F80-E90 HydrophobicContact CB-CG 4.37Å; F80-E90 HydrophobicContact CD1-CB 3.96Å; F80-E90 HydrophobicContact CD1-CG 4.14Å; I83-E90 HydrophobicContact CB-CG 4.39Å; I83-E90 HydrophobicContact CG2-CG 3.99Å; R84-E90 HydrophobicContact CB-CG 4.36Å; R84-E90 WeakPolarHBondContact CB-OE2 3.31Å; R84-E90 WeakPolarHBondContact CG-OE2 3.48Å; R84-E90 IonicContact CZ-OE1 3.84Å; R84-E90 IonicContact CZ-OE2 2.69Å; R84-E90 IonicContact NE-OE1 3.56Å; R84-E90 PolarHBondContact NE-OE1 3.48Å; R84-E90 IonicContact NE-OE2 3.2Å; R84-E90 PolarHBondContact NE-OE2 3.42Å; R84-E90 IonicContact NH2-OE1 2.63Å; R84-E90 PolarHBondContact NH2-OE1 3.12Å; R84-E90 IonicContact NH2-OE2 3.47Å; R84-E90 PolarHBondContact NH2-OE2 2.95Å
91V90.4Very high84.9Confident29 Ų2957.6 Ų57.618%0.17635%0.346CS..EExtended strand (participates in β ladder)trans-119.5132.8178.660.90000110.2G48 L49 A89 L93G48-V91 WeakPolarHBondContact CA-O 3.46Å; G48-V91 PolarHBondContact N-O 3.49Å; L49-V91 HydrophobicContact CD1-CG1 4.24Å; L49-V91 HydrophobicContact CD2-CG1 4.28Å; L49-V91 HydrophobicContact CG-CG1 3.76Å; A89-V91 HydrophobicContact CB-CG1 4.34Å; A89-V91 PolarHBondContact O-N 2.78Å; V91-L93 HydrophobicContact CG2-CD2 3.98Å
92V92.4Very high82.8Confident11 Ų1157.3 Ų57.37%0.06735%0.351CS..EExtended strand (participates in β ladder)trans-97.2118.7171.4-175.60000107.9G7 V8 P10 I15 I45 H46 I47 F80G7-V92 CarbonylContact C-O 3.6Å; G7-V92 WeakPolarHBondContact CA-O 3.14Å; V8-V92 PolarHBondContact N-O 2.89Å; V8-V92 PolarHBondContact O-N 2.76Å; P10-V92 HydrophobicContact CB-CG2 4.21Å; P10-V92 HydrophobicContact CG-CG2 4.16Å; I15-V92 HydrophobicContact CD1-CG1 4.15Å; I15-V92 HydrophobicContact CD1-CG2 3.66Å; I15-V92 HydrophobicContact CG1-CG2 4.42Å; I45-V92 HydrophobicContact CG2-CG1 3.88Å; H46-V92 CarbonylContact O-C 3.58Å; I47-V92 HydrophobicContact CG2-CG2 4.33Å; F80-V92 HydrophobicContact CE1-CG2 4.42Å; F80-V92 HydrophobicContact CZ-CG2 3.99Å
93L90.3Very high80.9Confident42 Ų4255.7 Ų55.722%0.2234%0.344CS..EExtended strand (participates in β ladder)trans-97.6134176.4-58.1173.2000109.4F6 I45 H46 L49 V91 L95F6-L93 WeakPolarHBondContact O-CA 3.36Å; I45-L93 CarbonylContact C-O 3.56Å; I45-L93 VanDerWaalsContact CA-O 3.31Å; I45-L93 WeakPolarHBondContact CA-O 3.42Å; H46-L93 HydrophobicContact CB-CB 4.27Å; H46-L93 PolarHBondContact N-O 3.31Å; H46-L93 PolarHBondContact O-N 3.34Å; L49-L93 HydrophobicContact CD2-CD1 4.02Å; V91-L93 HydrophobicContact CG2-CD2 3.98Å; L93-L95 HydrophobicContact CB-CG 4.41Å
94T90.2Very high78.8Confident13 Ų1360.7 Ų60.78%0.0837%0.371CS..EExtended strand (participates in β ladder)trans-117.6116170-58.40000107.7G5 F6 P18 V43G5-T94 CarbonylContact C-O 3.6Å; G5-T94 WeakPolarHBondContact CA-O 3.33Å; F6-T94 HydrophobicContact CE1-CG2 4.08Å; F6-T94 HydrophobicContact CZ-CG2 3.99Å; F6-T94 PolarHBondContact N-O 2.98Å; F6-T94 PolarHBondContact O-N 3.27Å; P18-T94 HydrophobicContact CB-CG2 4.36Å; P18-T94 HydrophobicContact CG-CG2 4.07Å; V43-T94 HydrophobicContact CG1-CG2 3.59Å
95L87.7Confident76.8Confident24 Ų2462 Ų6213%0.12639%0.387CS..EExtended strand (participates in β ladder)trans-123.1135.2-171.3-57.1168.6000109.8E4 V43 L44 L93E4-L95 CarbonylContact O-C 3.43Å; V43-L95 CarbonylContact C-O 3.48Å; V43-L95 VanDerWaalsContact CA-O 3.29Å; V43-L95 WeakPolarHBondContact CA-O 3.48Å; L44-L95 HydrophobicContact CB-CB 4.4Å; L44-L95 HydrophobicContact CD2-CD1 4.43Å; L44-L95 PolarHBondContact N-O 3.4Å; L44-L95 PolarHBondContact O-N 3.04Å; L93-L95 HydrophobicContact CB-CG 4.41Å
96V85.5Confident75.1Confident3 Ų356.9 Ų56.92%0.01837%0.365CS..EExtended strand (participates in β ladder)trans-93.5113.6169.61700000109.1G3 E4 E42 V43 E101 F103G3-V96 VanDerWaalsContact CA-O 3.29Å; G3-V96 WeakPolarHBondContact CA-O 3.42Å; E4-V96 PolarHBondContact O-N 2.86Å; E42-V96 CarbonylContact O-C 3.52Å; E42-V96 WeakPolarHBondContact O-CA 3.15Å; V43-V96 HydrophobicContact CG2-CG2 4.07Å; V96-E101 HydrophobicContact CG1-CB 4.4Å; V96-F103 HydrophobicContact CB-CE2 4.03Å; V96-F103 HydrophobicContact CG2-CD2 4.43Å; V96-F103 HydrophobicContact CG2-CE2 3.3Å; V96-F103 HydrophobicContact CG2-CZ 3.4Å; V96-F103 VanDerWaalsContact CG2-CZ 3.4Å
97T81.6Confident73.2Confident59 Ų5961.7 Ų61.736%0.36238%0.384SS..  trans-89.7-21-166.151.20000115.2E42 L44E42-T97 WeakPolarHBondContact CB-OG1 3.49Å; E42-T97 PolarHBondContact O-N 3.27Å; E42-T97 PolarHBondContact O-OG1 3.15Å; E42-T97 PolarHBondContact OE2-OG1 3.42Å; L44-T97 HydrophobicContact CB-CG2 3.81Å; L44-T97 HydrophobicContact CD2-CG2 4.43Å
98N79.2Confident71.5Confident71 Ų7162.4 Ų62.438%0.3837%0.368SS..SBendtrans-100.213.9-17567.3-16.4000114.9G40 E42 G100G40-N98 PolarHBondContact O-ND2 3.14Å; E42-N98 HydrophobicContact CB-CB 4.26Å; E42-N98 HydrophobicContact CG-CB 4.22Å; E42-N98 PolarHBondContact N-ND2 3.32Å; E42-N98 PolarHBondContact N-OD1 2.84Å; E42-N98 VanDerWaalsContact N-OD1 3.1Å; N98-G100 VanDerWaalsContact C-N 3.29Å; N98-G100 PolarHBondContact O-N 2.92Å
99G57.3Low69.9Low73 Ų7368.8 Ų68.875%0.75340%0.404SS*.SBendtrans66.821.8162.800000116
100G52.8Low68.4Low63 Ų6375 Ų7565%0.64943%0.426SS*.SBendtrans-99.3-24.1-179.700000115N98N98-G100 VanDerWaalsContact C-N 3.29Å; N98-G100 PolarHBondContact O-N 2.92Å
101E53.2Low67Low103 Ų10375.9 Ų75.948%0.48143%0.433SS..  trans-128.3119.3-176.3-63.4-171.9102.800110S41 V96S41-E101 WeakPolarHBondContact CB-OE2 3.5Å; S41-E101 PolarHBondContact OG-OE2 2.82Å; V96-E101 HydrophobicContact CG1-CB 4.4Å
102S49.9Very low65.8Low85 Ų8582.5 Ų82.559%0.59446%0.459SS*.PPolyproline II helixtrans-86.8131.9167.1-64.80000108.2E4E4-S102 WeakPolarHBondContact OE2-CA 3.28Å; E4-S102 WeakPolarHBondContact OE2-CB 3.18Å; E4-S102 PolarHBondContact OE2-OG 3.02Å
103F53.3Low64.5Low74 Ų7487.2 Ų87.233%0.32548%0.48SS..PPolyproline II helixtrans-76.3126.4165.2-63.7-82.3000108.1F6 V96F6-F103 HydrophobicContact CD1-CD1 4.11Å; F6-F103 HydrophobicContact CD1-CD2 4.31Å; F6-F103 HydrophobicContact CD1-CE1 4.24Å; F6-F103 HydrophobicContact CD1-CE2 4.41Å; F6-F103 HydrophobicContact CD1-CG 4.14Å; F6-F103 HydrophobicContact CD1-CZ 4.38Å; F6-F103 AromaticContact CE1-CD1 3.99Å; F6-F103 HydrophobicContact CE1-CD1 3.99Å; F6-F103 AromaticContact CE1-CE1 3.75Å; F6-F103 HydrophobicContact CE1-CE1 3.75Å; F6-F103 HydrophobicContact CE1-CE2 4.46Å; F6-F103 HydrophobicContact CE1-CG 4.46Å; F6-F103 AromaticContact CE1-CZ 4Å; F6-F103 HydrophobicContact CE1-CZ 4Å; V96-F103 HydrophobicContact CB-CE2 4.03Å; V96-F103 HydrophobicContact CG2-CD2 4.43Å; V96-F103 HydrophobicContact CG2-CE2 3.3Å; V96-F103 HydrophobicContact CG2-CZ 3.4Å; V96-F103 VanDerWaalsContact CG2-CZ 3.4Å
104D49.1Very low63.2Low105 Ų10588 Ų8856%0.56150%0.498SS*.PPolyproline II helixtrans-61.3155.9163.4-66.5-56.8000109.2L106 N118D104-L106 PolarHBondContact O-N 2.7Å; D104-L106 VanDerWaalsContact O-N 3.08Å; D104-N118 WeakPolarHBondContact CB-ND2 3.37Å; D104-N118 PolarHBondContact OD2-ND2 2.85Å
105L49.8Very low62.2Low159 Ų15990.9 Ų90.983%0.83251%0.511SS*.PPolyproline II helixtrans-49.6121.1175.7-71.7167.4000109.3D107L105-D107 PolarHBondContact O-N 3.27Å
106L55.8Low61.1Low55 Ų5596.2 Ų96.229%0.28854%0.535SS..  trans-63113.1176.4-53.4179.1000108.5F6 D104 K108 I117F6-L106 HydrophobicContact CB-CD1 3.42Å; F6-L106 VanDerWaalsContact CB-CD1 3.42Å; F6-L106 HydrophobicContact CB-CG 4.21Å; F6-L106 HydrophobicContact CD1-CD1 4.24Å; F6-L106 HydrophobicContact CD1-CD2 4.35Å; F6-L106 HydrophobicContact CD2-CD1 3.71Å; F6-L106 HydrophobicContact CG-CD1 3.55Å; F6-L106 HydrophobicContact CG-CD2 4.47Å; F6-L106 HydrophobicContact CG-CG 4.42Å; D104-L106 PolarHBondContact O-N 2.7Å; D104-L106 VanDerWaalsContact O-N 3.08Å; L106-K108 PolarHBondContact O-N 2.96Å; L106-K108 VanDerWaalsContact O-N 3.11Å; L106-I117 HydrophobicContact CB-CG2 4.01Å; L106-I117 HydrophobicContact CD1-CG2 4.02Å; L106-I117 HydrophobicContact CD2-CB 4.06Å; L106-I117 HydrophobicContact CD2-CG2 3.39Å; L106-I117 HydrophobicContact CG-CG2 3.98Å
107D54.1Low59.9Low147 Ų14798 Ų9879%0.78654%0.544SS*.  trans-73.15176.6-84.4-60.3000113L105L105-D107 PolarHBondContact O-N 3.27Å
108K57Low58.6Low84 Ų8497.8 Ų97.837%0.36554%0.541SS..  trans-122.7124.3-171.1-65.4-174.7-177.8176.80112.4L106 V111 E115 Q116L106-K108 PolarHBondContact O-N 2.96Å; L106-K108 VanDerWaalsContact O-N 3.11Å; K108-V111 HydrophobicContact CB-CG1 3.95Å; K108-V111 HydrophobicContact CD-CG1 4.13Å; K108-E115 WeakPolarHBondContact CE-OE1 3.28Å; K108-E115 IonicContact NZ-OE1 2.71Å; K108-E115 PolarHBondContact NZ-OE1 3.41Å; K108-Q116 PolarHBondContact NZ-O 3.32Å
109N58.4Low57.1Low172 Ų172102.2 Ų102.292%0.9258%0.577SS**SBendtrans-82.4-15.8174.1-67.8-29.9000113.3
110Q57.1Low57.1Low175 Ų175103.7 Ų103.782%0.81857%0.568SS**  trans-144.8138.4176.5-68.9-178.539.600108.6
111V62.8Low57.4Low47 Ų47105.8 Ų105.829%0.28556%0.564SS.*  trans-133.9143177.8-65.80000108.8K108 I117K108-V111 HydrophobicContact CB-CG1 3.95Å; K108-V111 HydrophobicContact CD-CG1 4.13Å; V111-I117 HydrophobicContact CB-CD1 4.37Å; V111-I117 HydrophobicContact CB-CG1 4.44Å; V111-I117 HydrophobicContact CG1-CB 4.44Å; V111-I117 HydrophobicContact CG1-CD1 4.06Å; V111-I117 HydrophobicContact CG1-CG1 3.9Å; V111-I117 HydrophobicContact CG1-CG2 3.85Å; V111-I117 HydrophobicContact CG2-CD1 4.09Å
112K63.5Low57.6Low167 Ų167105.9 Ų105.973%0.72657%0.569SS**  trans-90.1157.3168.6-68.7-178.3180178.80110.3G114 E115K112-G114 PolarHBondContact O-N 3.45Å; K112-E115 HydrophobicContact CB-CB 4.43Å; K112-E115 PolarHBondContact N-OE2 2.9Å; K112-E115 WeakPolarHBondContact O-CB 3.14Å; K112-E115 PolarHBondContact O-N 3.35Å
113H65.1Low58Low110 Ų110107.2 Ų107.251%0.50957%0.567SS.*THydrogen-bonded Turntrans-53.4131.5167.9172.164.6000110.3Y16 E71 E115Y16-H113 WeakPolarHBondContact CB-CE1 3.26Å; Y16-H113 AromaticContact CD1-CE1 3.48Å; Y16-H113 VanDerWaalsContact CD1-CE1 3.48Å; Y16-H113 WeakPolarHBondContact CD1-CE1 3.47Å; Y16-H113 AromaticContact CD1-NE2 3.89Å; Y16-H113 AromaticContact CD2-CE1 3.5Å; Y16-H113 AromaticContact CD2-ND1 3.54Å; Y16-H113 AromaticContact CG-CE1 3.13Å; Y16-H113 AromaticContact CG-ND1 3.58Å; Y16-H113 AromaticContact CG-NE2 3.9Å; E71-H113 PolarHBondContact O-CE1 2.99Å; H113-E115 VanDerWaalsContact C-N 3.31Å
114G63.8Low58.3Low59 Ų59109.3 Ų109.361%0.60858%0.582SS**THydrogen-bonded Turntrans77.96.8-175.500000115.2K112K112-G114 PolarHBondContact O-N 3.45Å
115E69.2Low59Low74 Ų74109.5 Ų109.535%0.34658%0.584SS.*  trans-87.7125177.1-167.8176.7163.400111.5K108 K112 H113 I117K108-E115 WeakPolarHBondContact CE-OE1 3.28Å; K108-E115 IonicContact NZ-OE1 2.71Å; K108-E115 PolarHBondContact NZ-OE1 3.41Å; K112-E115 HydrophobicContact CB-CB 4.43Å; K112-E115 PolarHBondContact N-OE2 2.9Å; K112-E115 WeakPolarHBondContact O-CB 3.14Å; K112-E115 PolarHBondContact O-N 3.35Å; H113-E115 VanDerWaalsContact C-N 3.31Å; E115-I117 WeakPolarHBondContact O-CG1 3.35Å; E115-I117 PolarHBondContact O-N 3.19Å
116Q64.3Low59.6Low136 Ų136106 Ų10664%0.63657%0.566SS**  trans-63.3126.5173.2-162.7-175.8-27.600110.3K108 N118K108-Q116 PolarHBondContact NZ-O 3.32Å; Q116-N118 VanDerWaalsContact CG-O 3.28Å; Q116-N118 WeakPolarHBondContact CG-O 3Å; Q116-N118 PolarHBondContact NE2-O 2.98Å
117I61.4Low59.9Low40 Ų40109.9 Ų109.921%0.20559%0.588CS.*  trans-98.9-18.5-172.9-38.8-179.2000112.8F6 L106 V111 E115F6-I117 HydrophobicContact CE2-CD1 4.11Å; F6-I117 HydrophobicContact CZ-CD1 4.17Å; L106-I117 HydrophobicContact CB-CG2 4.01Å; L106-I117 HydrophobicContact CD1-CG2 4.02Å; L106-I117 HydrophobicContact CD2-CB 4.06Å; L106-I117 HydrophobicContact CD2-CG2 3.39Å; L106-I117 HydrophobicContact CG-CG2 3.98Å; V111-I117 HydrophobicContact CB-CD1 4.37Å; V111-I117 HydrophobicContact CB-CG1 4.44Å; V111-I117 HydrophobicContact CG1-CB 4.44Å; V111-I117 HydrophobicContact CG1-CD1 4.06Å; V111-I117 HydrophobicContact CG1-CG1 3.9Å; V111-I117 HydrophobicContact CG1-CG2 3.85Å; V111-I117 HydrophobicContact CG2-CD1 4.09Å; E115-I117 WeakPolarHBondContact O-CG1 3.35Å; E115-I117 PolarHBondContact O-N 3.19Å
118N53.6Low60.4Low55 Ų55106.8 Ų106.829%0.29457%0.571SS.*  trans-124.7148172.4-161.612.5000111.2D104 Q116D104-N118 WeakPolarHBondContact CB-ND2 3.37Å; D104-N118 PolarHBondContact OD2-ND2 2.85Å; Q116-N118 VanDerWaalsContact CG-O 3.28Å; Q116-N118 WeakPolarHBondContact CG-O 3Å; Q116-N118 PolarHBondContact NE2-O 2.98Å
119S48.4Very low60.7Low163 Ų163108.9 Ų108.9100%1.1459%0.59SS**  trans-73.40-174.5-61.60000113.7

Retrieved 119 of 119 residues in 87.8 ms (Link to these results)

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