A0A077ZBB8_TRITR Loading...

Thioredoxin domain-containing protein 17

AlphaFold DB , UniProt , Accession A0A077ZBB8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 115 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
1M84.4Confident93.5Very high72 Ų7271.8 Ų71.836%0.35535%0.348SS..  0146.30-173.9178.4-78.500106.8E5 L6 I58 C60 D61 Y75M1-E5 WeakPolarHBondContact CA-OE2 3.22Å; M1-E5 HydrophobicContact CG-CB 3.7Å; M1-E5 WeakPolarHBondContact CG-OE2 3.38Å; M1-L6 HydrophobicContact CG-CB 4.43Å; M1-L6 HydrophobicContact SD-CB 3.84Å; M1-L6 HydrophobicContact SD-CD1 4.21Å; M1-I58 HydrophobicContact CE-CG2 4.12Å; M1-I58 HydrophobicContact SD-CG2 4.26Å; M1-C60 HydrophobicContact SD-CB 4.27Å; M1-D61 PolarHBondContact N-O 3.1Å; M1-Y75 VanDerWaalsContact C-OH 3.3Å; M1-Y75 PolarHBondContact O-OH 3.15Å
2R89.5Confident93.8Very high148 Ų14878.5 Ų78.556%0.55837%0.367SS*.  trans-87.7160.4169.1-66.3-67.9-170.9-170.10110.3E4 E5 L6 E74 Y75R2-E4 VanDerWaalsContact C-N 3.3Å; R2-E4 PolarHBondContact O-N 3.37Å; R2-E5 HydrophobicContact CB-CB 4.42Å; R2-E5 HydrophobicContact CB-CG 4.07Å; R2-E5 PolarHBondContact N-OE2 3.42Å; R2-E5 WeakPolarHBondContact O-CB 3.2Å; R2-E5 PolarHBondContact O-N 3.35Å; R2-L6 PolarHBondContact O-N 3.04Å; R2-E74 VanDerWaalsContact CD-OE1 3.3Å; R2-E74 WeakPolarHBondContact CD-OE1 3.44Å; R2-E74 IonicContact NH1-OE1 3.71Å; R2-E74 PolarHBondContact NH1-OE1 3.45Å; R2-E74 VanDerWaalsContact NH1-OE1 3.11Å; R2-Y75 PolarHBondContact O-OH 2.84Å
3L91.5Very high94Very high23 Ų2374.2 Ų74.212%0.1235%0.348CS..Hα-helixtrans-60.1-41.7175.4177.962.6000110.9E5 L6 L7 E74 Y75 Y78L3-E5 VanDerWaalsContact C-N 3.33Å; L3-E5 PolarHBondContact O-N 2.95Å; L3-L6 HydrophobicContact CD1-CD2 4.47Å; L3-L6 WeakPolarHBondContact O-CB 3.46Å; L3-L6 PolarHBondContact O-N 2.8Å; L3-L7 HydrophobicContact CD1-CD1 4.38Å; L3-L7 HydrophobicContact CD1-CG 4.25Å; L3-L7 HydrophobicContact CG-CD1 4.18Å; L3-L7 HydrophobicContact CG-CG 4.44Å; L3-L7 VanDerWaalsContact O-CG 3.29Å; L3-L7 WeakPolarHBondContact O-CG 3.36Å; L3-L7 PolarHBondContact O-N 2.87Å; L3-E74 WeakPolarHBondContact CA-OE2 3.45Å; L3-E74 HydrophobicContact CB-CB 4.16Å; L3-E74 HydrophobicContact CB-CG 4.09Å; L3-E74 WeakPolarHBondContact CB-OE2 3.22Å; L3-E74 HydrophobicContact CD2-CB 4.39Å; L3-E74 PolarHBondContact N-OE2 2.78Å; L3-Y75 HydrophobicContact CB-CE1 4.24Å; L3-Y75 HydrophobicContact CD1-CD1 4.23Å; L3-Y75 HydrophobicContact CD1-CE1 4.11Å; L3-Y75 PolarHBondContact N-OH 2.66Å; L3-Y78 HydrophobicContact CD1-CD1 3.92Å; L3-Y78 HydrophobicContact CD1-CE1 4.22Å; L3-Y78 HydrophobicContact CD1-CG 4.05Å; L3-Y78 HydrophobicContact CD2-CD1 4.5Å; L3-Y78 HydrophobicContact CD2-CD2 3.75Å; L3-Y78 HydrophobicContact CD2-CE2 4.4Å; L3-Y78 HydrophobicContact CD2-CG 3.81Å
4E93.1Very high94.1Very high164 Ų16474.5 Ų74.577%0.76637%0.369SS*.Hα-helixtrans-61.6-41.5176.5-64.8-178.7174.200112R2 L7 S8R2-E4 VanDerWaalsContact C-N 3.3Å; R2-E4 PolarHBondContact O-N 3.37Å; E4-L7 PolarHBondContact O-N 3.25Å; E4-S8 WeakPolarHBondContact O-CB 3.29Å; E4-S8 PolarHBondContact O-N 3.08Å
5E94.8Very high94.1Very high103 Ų10375.5 Ų75.548%0.48141%0.406SS..Hα-helixtrans-63.2-44175-66.5168.1-178.800111M1 R2 L3 S8 E9M1-E5 WeakPolarHBondContact CA-OE2 3.22Å; M1-E5 HydrophobicContact CG-CB 3.7Å; M1-E5 WeakPolarHBondContact CG-OE2 3.38Å; R2-E5 HydrophobicContact CB-CB 4.42Å; R2-E5 HydrophobicContact CB-CG 4.07Å; R2-E5 PolarHBondContact N-OE2 3.42Å; R2-E5 WeakPolarHBondContact O-CB 3.2Å; R2-E5 PolarHBondContact O-N 3.35Å; L3-E5 VanDerWaalsContact C-N 3.33Å; L3-E5 PolarHBondContact O-N 2.95Å; E5-S8 PolarHBondContact O-N 3.2Å; E5-E9 WeakPolarHBondContact O-CG 3.44Å; E5-E9 PolarHBondContact O-N 3.38Å
6L94.9Very high94.3Very high0 Ų076.9 Ų76.90%041%0.407CS..Hα-helixtrans-59.7-4817617263.4000111.3M1 R2 L3 S8 E9 V10 V20 F22 I58 Y75 L81 W92M1-L6 HydrophobicContact CG-CB 4.43Å; M1-L6 HydrophobicContact SD-CB 3.84Å; M1-L6 HydrophobicContact SD-CD1 4.21Å; R2-L6 PolarHBondContact O-N 3.04Å; L3-L6 HydrophobicContact CD1-CD2 4.47Å; L3-L6 WeakPolarHBondContact O-CB 3.46Å; L3-L6 PolarHBondContact O-N 2.8Å; L6-S8 VanDerWaalsContact C-N 3.29Å; L6-S8 PolarHBondContact O-N 3.46Å; L6-E9 PolarHBondContact O-N 3.15Å; L6-V10 HydrophobicContact CD1-CG2 4.29Å; L6-V10 WeakPolarHBondContact O-CG2 3.26Å; L6-V10 PolarHBondContact O-N 2.79Å; L6-V20 HydrophobicContact CD1-CG1 3.63Å; L6-V20 HydrophobicContact CD1-CG2 4.1Å; L6-V20 HydrophobicContact CD2-CG1 4.24Å; L6-F22 HydrophobicContact CD2-CE1 3.59Å; L6-F22 HydrophobicContact CD2-CZ 3.64Å; L6-I58 HydrophobicContact CD1-CG2 3.88Å; L6-Y75 HydrophobicContact CD2-CE1 3.98Å; L6-L81 HydrophobicContact CD2-CD1 4.3Å; L6-W92 HydrophobicContact CD2-CZ3 4.33Å
7L94.9Very high94.4Very high46 Ų4675.2 Ų75.224%0.24140%0.399CS..Hα-helixtrans-63.7-37.6179.4-66.7177.2000111.4L3 E4 V10 D11 Y78 W92L3-L7 HydrophobicContact CD1-CD1 4.38Å; L3-L7 HydrophobicContact CD1-CG 4.25Å; L3-L7 HydrophobicContact CG-CD1 4.18Å; L3-L7 HydrophobicContact CG-CG 4.44Å; L3-L7 VanDerWaalsContact O-CG 3.29Å; L3-L7 WeakPolarHBondContact O-CG 3.36Å; L3-L7 PolarHBondContact O-N 2.87Å; E4-L7 PolarHBondContact O-N 3.25Å; L7-V10 WeakPolarHBondContact O-CB 3.27Å; L7-V10 PolarHBondContact O-N 2.71Å; L7-D11 WeakPolarHBondContact O-CB 3.49Å; L7-D11 PolarHBondContact O-N 3.38Å; L7-Y78 HydrophobicContact CD2-CE1 4.24Å; L7-Y78 WeakPolarHBondContact CD2-OH 3.46Å; L7-W92 HydrophobicContact CD2-CH2 3.64Å; L7-W92 HydrophobicContact CD2-CZ2 3.74Å
8S96.5Very high94.5Very high53 Ų5371.8 Ų71.837%0.37138%0.38SS..Hα-helixtrans-64.7-39.1173.5178.90000113E4 E5 L6 D11 R12E4-S8 WeakPolarHBondContact O-CB 3.29Å; E4-S8 PolarHBondContact O-N 3.08Å; E5-S8 PolarHBondContact O-N 3.2Å; L6-S8 VanDerWaalsContact C-N 3.29Å; L6-S8 PolarHBondContact O-N 3.46Å; S8-D11 PolarHBondContact O-N 2.95Å; S8-R12 WeakPolarHBondContact O-CB 3.3Å; S8-R12 WeakPolarHBondContact O-CG 3.34Å; S8-R12 PolarHBondContact O-N 3.04Å; S8-R12 PolarHBondContact O-NE 3.3Å; S8-R12 PolarHBondContact OG-NE 3.44Å
9E96.5Very high94.7Very high55 Ų5568 Ų6826%0.25736%0.36SS..Hα-helixtrans-66.4-40.2174.6-73.8-64.8161.600112E5 L6 R12 N13 I58E5-E9 WeakPolarHBondContact O-CG 3.44Å; E5-E9 PolarHBondContact O-N 3.38Å; L6-E9 PolarHBondContact O-N 3.15Å; E9-R12 PolarHBondContact O-N 3.1Å; E9-R12 IonicContact OE1-CZ 3.47Å; E9-R12 IonicContact OE1-NH1 3.78Å; E9-R12 PolarHBondContact OE1-NH1 3.25Å; E9-R12 IonicContact OE1-NH2 2.95Å; E9-R12 PolarHBondContact OE1-NH2 2.89Å; E9-R12 IonicContact OE2-CZ 2.93Å; E9-R12 IonicContact OE2-NH1 2.72Å; E9-R12 PolarHBondContact OE2-NH1 3.4Å; E9-R12 VanDerWaalsContact OE2-NH1 3.1Å; E9-R12 IonicContact OE2-NH2 3.37Å; E9-N13 PolarHBondContact O-N 3Å; E9-N13 PolarHBondContact O-ND2 2.99Å; E9-I58 HydrophobicContact CB-CD1 3.88Å
10V96.3Very high94.8Very high8 Ų864.6 Ų64.65%0.04834%0.342CS..Hα-helixtrans-59.2-50.8173.6163.40000110.1L6 L7 R12 N13 A14 I18 I58 W92L6-V10 HydrophobicContact CD1-CG2 4.29Å; L6-V10 WeakPolarHBondContact O-CG2 3.26Å; L6-V10 PolarHBondContact O-N 2.79Å; L7-V10 WeakPolarHBondContact O-CB 3.27Å; L7-V10 PolarHBondContact O-N 2.71Å; V10-R12 VanDerWaalsContact C-N 3.32Å; V10-R12 PolarHBondContact O-N 2.98Å; V10-N13 CarbonylContact O-C 3.56Å; V10-N13 PolarHBondContact O-N 3.29Å; V10-N13 VanDerWaalsContact O-N 3.07Å; V10-A14 PolarHBondContact O-N 3.07Å; V10-A14 VanDerWaalsContact O-N 3.16Å; V10-I18 HydrophobicContact CG1-CD1 4.09Å; V10-I18 HydrophobicContact CG2-CG2 4.29Å; V10-I18 WeakPolarHBondContact O-CD1 3.34Å; V10-I58 HydrophobicContact CG2-CD1 4.16Å; V10-W92 HydrophobicContact CG1-CD2 4.22Å; V10-W92 HydrophobicContact CG1-CG 4.3Å; V10-W92 HydrophobicContact CG1-CZ2 4.02Å; V10-W92 HydrophobicContact CG2-CD2 3.91Å; V10-W92 HydrophobicContact CG2-CE3 4.15Å; V10-W92 HydrophobicContact CG2-CG 4.37Å; V10-W92 HydrophobicContact CG2-CH2 4.34Å; V10-W92 HydrophobicContact CG2-CZ2 4.12Å; V10-W92 HydrophobicContact CG2-CZ3 4.34Å
11D96.6Very high94.9Very high118 Ų11861.7 Ų61.763%0.63133%0.327SS*.Hα-helixtrans-63.5-37.8-179-74.8-11.5000111.8L7 S8 N13 A14L7-D11 WeakPolarHBondContact O-CB 3.49Å; L7-D11 PolarHBondContact O-N 3.38Å; S8-D11 PolarHBondContact O-N 2.95Å; D11-N13 PolarHBondContact O-N 3.44Å; D11-A14 VanDerWaalsContact O-CB 3.22Å; D11-A14 WeakPolarHBondContact O-CB 3.48Å; D11-A14 PolarHBondContact O-N 3.28Å; D11-A14 VanDerWaalsContact O-N 3.14Å
12R97Very high95.5Very high152 Ų15258.3 Ų58.357%0.57431%0.31SS*.Hα-helixtrans-64.4-24.8175-82.3-177.4-82.5150.4-10.5113.8S8 E9 V10S8-R12 WeakPolarHBondContact O-CB 3.3Å; S8-R12 WeakPolarHBondContact O-CG 3.34Å; S8-R12 PolarHBondContact O-N 3.04Å; S8-R12 PolarHBondContact O-NE 3.3Å; S8-R12 PolarHBondContact OG-NE 3.44Å; E9-R12 PolarHBondContact O-N 3.1Å; E9-R12 IonicContact OE1-CZ 3.47Å; E9-R12 IonicContact OE1-NH1 3.78Å; E9-R12 PolarHBondContact OE1-NH1 3.25Å; E9-R12 IonicContact OE1-NH2 2.95Å; E9-R12 PolarHBondContact OE1-NH2 2.89Å; E9-R12 IonicContact OE2-CZ 2.93Å; E9-R12 IonicContact OE2-NH1 2.72Å; E9-R12 PolarHBondContact OE2-NH1 3.4Å; E9-R12 VanDerWaalsContact OE2-NH1 3.1Å; E9-R12 IonicContact OE2-NH2 3.37Å; V10-R12 VanDerWaalsContact C-N 3.32Å; V10-R12 PolarHBondContact O-N 2.98Å
13N96.6Very high95.8Very high23 Ų2351.2 Ų51.212%0.12328%0.283CS..THydrogen-bonded Turntrans-104.517.2176.9-69.9-82.1000112.4E9 V10 D11 G15 K16 I18 V56E9-N13 PolarHBondContact O-N 3Å; E9-N13 PolarHBondContact O-ND2 2.99Å; V10-N13 CarbonylContact O-C 3.56Å; V10-N13 PolarHBondContact O-N 3.29Å; V10-N13 VanDerWaalsContact O-N 3.07Å; D11-N13 PolarHBondContact O-N 3.44Å; N13-G15 PolarHBondContact O-N 3.49Å; N13-K16 HydrophobicContact CB-CD 4.33Å; N13-K16 WeakPolarHBondContact O-CB 3.29Å; N13-K16 PolarHBondContact O-N 2.9Å; N13-K16 PolarHBondContact OD1-NZ 2.98Å; N13-I18 HydrophobicContact CB-CD1 4.1Å; N13-I18 HydrophobicContact CB-CG1 4.05Å; N13-V56 HydrophobicContact CB-CG1 3.83Å
14A94.8Very high95.9Very high78 Ų7850.1 Ų50.165%0.64528%0.277SS*.THydrogen-bonded Turntrans-51.9134.2175.800000111.1V10 D11V10-A14 PolarHBondContact O-N 3.07Å; V10-A14 VanDerWaalsContact O-N 3.16Å; D11-A14 VanDerWaalsContact O-CB 3.22Å; D11-A14 WeakPolarHBondContact O-CB 3.48Å; D11-A14 PolarHBondContact O-N 3.28Å; D11-A14 VanDerWaalsContact O-N 3.14Å
15G94.5Very high95.9Very high89 Ų8943.8 Ų43.892%0.91825%0.251SS*.THydrogen-bonded Turntrans92.3-6.4-175.300000115.2N13N13-G15 PolarHBondContact O-N 3.49Å
16K96.3Very high95.6Very high99 Ų9944 Ų4443%0.4325%0.25SS..SBendtrans-98.6164.5171.7-64.4-175-175.8175.60112.2N13 I18 D54N13-K16 HydrophobicContact CB-CD 4.33Å; N13-K16 WeakPolarHBondContact O-CB 3.29Å; N13-K16 PolarHBondContact O-N 2.9Å; N13-K16 PolarHBondContact OD1-NZ 2.98Å; K16-I18 PolarHBondContact O-N 3.36Å; K16-D54 CarbonylContact C-O 3.51Å; K16-D54 VanDerWaalsContact CA-O 3.29Å; K16-D54 WeakPolarHBondContact CA-O 3.47Å; K16-D54 WeakPolarHBondContact CB-O 3.3Å
17N96.3Very high95.2Very high48 Ų4849.6 Ų49.626%0.25728%0.277SS..EExtended strand (participates in β ladder)trans-73.1105.1162.7-73.8-58.3000109.3F19 D54 S55 V56N17-F19 HydrophobicContact CB-CE2 4.08Å; N17-D54 PolarHBondContact N-O 3.43Å; N17-D54 PolarHBondContact ND2-OD2 3.14Å; N17-S55 WeakPolarHBondContact CB-OG 3.32Å; N17-S55 CarbonylContact O-C 3.41Å; N17-S55 VanDerWaalsContact O-CA 3.23Å; N17-S55 WeakPolarHBondContact O-CA 3.4Å; N17-V56 PolarHBondContact O-N 3.39Å
18I97.3Very high94.8Very high13 Ų1358.1 Ų58.17%0.06731%0.312CS..EExtended strand (participates in β ladder)trans-98.5123.1-176.9-58.8161.7000109.5V10 N13 K16 V20 V56 I58 W92V10-I18 HydrophobicContact CG1-CD1 4.09Å; V10-I18 HydrophobicContact CG2-CG2 4.29Å; V10-I18 WeakPolarHBondContact O-CD1 3.34Å; N13-I18 HydrophobicContact CB-CD1 4.1Å; N13-I18 HydrophobicContact CB-CG1 4.05Å; K16-I18 PolarHBondContact O-N 3.36Å; I18-V20 HydrophobicContact CG2-CG2 4.13Å; I18-V56 HydrophobicContact CB-CG1 4.12Å; I18-V56 HydrophobicContact CG1-CG1 3.75Å; I18-V56 HydrophobicContact CG2-CG1 4.14Å; I18-I58 HydrophobicContact CG2-CD1 3.71Å; I18-I58 HydrophobicContact CG2-CG1 4.47Å; I18-W92 HydrophobicContact CB-CB 3.9Å; I18-W92 HydrophobicContact CG2-CB 3.92Å; I18-W92 HydrophobicContact CG2-CG 4.45Å; I18-W92 VanDerWaalsContact O-CB 3.3Å; I18-W92 WeakPolarHBondContact O-CB 3.29Å; I18-W92 PolarHBondContact O-N 2.99Å
19F97.4Very high94.4Very high0 Ų060.6 Ų60.60%032%0.32CS..EExtended strand (participates in β ladder)trans-108.9135.5170.4-58.4-82.9000109.3N17 L51 V56 L57 I58 L89 I90 K91 L112 L113N17-F19 HydrophobicContact CB-CE2 4.08Å; F19-L51 HydrophobicContact CD2-CD2 3.74Å; F19-L51 HydrophobicContact CE2-CD2 3.62Å; F19-V56 PolarHBondContact N-O 3.29Å; F19-L57 HydrophobicContact CB-CD1 3.69Å; F19-L57 WeakPolarHBondContact O-CA 3.24Å; F19-I58 PolarHBondContact O-N 3.46Å; F19-L89 HydrophobicContact CB-CD1 4.47Å; F19-I90 CarbonylContact C-O 3.49Å; F19-I90 VanDerWaalsContact CA-O 3.24Å; F19-I90 WeakPolarHBondContact CA-O 3.49Å; F19-K91 HydrophobicContact CD1-CB 3.88Å; F19-K91 HydrophobicContact CD1-CG 4.17Å; F19-K91 HydrophobicContact CE1-CB 3.76Å; F19-K91 HydrophobicContact CE1-CD 3.86Å; F19-K91 HydrophobicContact CE1-CG 3.76Å; F19-K91 HydrophobicContact CZ-CD 4.26Å; F19-K91 HydrophobicContact CZ-CG 4.41Å; F19-L112 HydrophobicContact CE1-CG 4.46Å; F19-L112 VanDerWaalsContact CE1-O 3.22Å; F19-L112 WeakPolarHBondContact CE1-O 3.47Å; F19-L113 HydrophobicContact CB-CD2 3.89Å; F19-L113 HydrophobicContact CD1-CD2 3.61Å; F19-L113 HydrophobicContact CD2-CD2 3.91Å; F19-L113 HydrophobicContact CE1-CD2 4.06Å; F19-L113 HydrophobicContact CE2-CD2 4.34Å; F19-L113 HydrophobicContact CG-CD2 3.51Å; F19-L113 HydrophobicContact CZ-CD2 4.4Å
20V96.8Very high93.9Very high0 Ų059.9 Ų59.90%033%0.328CS..EExtended strand (participates in β ladder)trans-119.4122.8176.8-170.80000109.5L6 I18 F22 I58 C60 L89 I90 W92L6-V20 HydrophobicContact CD1-CG1 3.63Å; L6-V20 HydrophobicContact CD1-CG2 4.1Å; L6-V20 HydrophobicContact CD2-CG1 4.24Å; I18-V20 HydrophobicContact CG2-CG2 4.13Å; V20-F22 HydrophobicContact CB-CE2 3.83Å; V20-F22 HydrophobicContact CB-CZ 4.19Å; V20-F22 HydrophobicContact CG1-CD2 4.01Å; V20-F22 HydrophobicContact CG1-CE1 4.05Å; V20-F22 HydrophobicContact CG1-CE2 3.43Å; V20-F22 VanDerWaalsContact CG1-CE2 3.43Å; V20-F22 HydrophobicContact CG1-CZ 3.45Å; V20-F22 VanDerWaalsContact CG1-CZ 3.45Å; V20-I58 CarbonylContact C-O 3.59Å; V20-I58 WeakPolarHBondContact CA-O 3.36Å; V20-I58 HydrophobicContact CG2-CB 4.48Å; V20-C60 HydrophobicContact CG1-CB 4.1Å; V20-L89 WeakPolarHBondContact O-CA 3.24Å; V20-I90 HydrophobicContact CB-CD1 4.11Å; V20-I90 HydrophobicContact CB-CG1 3.76Å; V20-I90 HydrophobicContact CG2-CD1 4.47Å; V20-I90 HydrophobicContact CG2-CG1 4.37Å; V20-I90 PolarHBondContact N-O 3.3Å; V20-I90 PolarHBondContact O-N 3.13Å; V20-W92 HydrophobicContact CG2-CB 4.48Å; V20-W92 HydrophobicContact CG2-CD2 4.48Å; V20-W92 HydrophobicContact CG2-CE3 3.71Å; V20-W92 HydrophobicContact CG2-CZ3 4.37Å
21Y97.2Very high93.6Very high4 Ų465.7 Ų65.72%0.01635%0.352CS..EExtended strand (participates in β ladder)trans-105.5105.1176.2175-137.9000110.3A23 D41 I44 I58 R59 C60 P87Y21-A23 HydrophobicContact CD1-CB 4.32Å; Y21-A23 HydrophobicContact CE1-CB 3.77Å; Y21-A23 HydrophobicContact CE2-CB 4.22Å; Y21-D41 VanDerWaalsContact CE1-OD1 3.22Å; Y21-D41 WeakPolarHBondContact CE1-OD1 3.45Å; Y21-D41 PolarHBondContact OH-OD1 3.47Å; Y21-I44 HydrophobicContact CD1-CD1 4.04Å; Y21-I44 HydrophobicContact CD1-CG2 4.08Å; Y21-I44 HydrophobicContact CD2-CD1 3.4Å; Y21-I44 HydrophobicContact CE1-CD1 3.9Å; Y21-I44 HydrophobicContact CE2-CD1 3.26Å; Y21-I44 HydrophobicContact CG-CD1 3.81Å; Y21-I44 HydrophobicContact CG-CG2 4.3Å; Y21-I58 PolarHBondContact N-O 3.35Å; Y21-R59 HydrophobicContact CD1-CG 4.16Å; Y21-C60 PolarHBondContact O-N 2.94Å; Y21-P87 HydrophobicContact CE2-CB 3.57Å
22F96.3Very high93.3Very high0 Ų060.4 Ų60.40%033%0.325CS..EExtended strand (participates in β ladder)trans-85115.7174.5-61.1-90.4000109.8L6 V20 C60 V62 Y75 L81 L83 P87 T88 I90L6-F22 HydrophobicContact CD2-CE1 3.59Å; L6-F22 HydrophobicContact CD2-CZ 3.64Å; V20-F22 HydrophobicContact CB-CE2 3.83Å; V20-F22 HydrophobicContact CB-CZ 4.19Å; V20-F22 HydrophobicContact CG1-CD2 4.01Å; V20-F22 HydrophobicContact CG1-CE1 4.05Å; V20-F22 HydrophobicContact CG1-CE2 3.43Å; V20-F22 VanDerWaalsContact CG1-CE2 3.43Å; V20-F22 HydrophobicContact CG1-CZ 3.45Å; V20-F22 VanDerWaalsContact CG1-CZ 3.45Å; F22-C60 WeakPolarHBondContact CA-O 3.23Å; F22-C60 HydrophobicContact CD1-CB 3.82Å; F22-C60 HydrophobicContact CE1-CB 4.04Å; F22-C60 HydrophobicContact CG-CB 4.46Å; F22-V62 HydrophobicContact CB-CG1 4.11Å; F22-V62 HydrophobicContact CD1-CG1 4.13Å; F22-Y75 HydrophobicContact CD1-CD1 4.16Å; F22-Y75 HydrophobicContact CD1-CE1 4.36Å; F22-Y75 AromaticContact CE1-CD1 3.66Å; F22-Y75 HydrophobicContact CE1-CD1 3.66Å; F22-Y75 AromaticContact CE1-CE1 3.81Å; F22-Y75 HydrophobicContact CE1-CE1 3.81Å; F22-Y75 HydrophobicContact CE1-CG 4.44Å; F22-L81 HydrophobicContact CE1-CD1 3.91Å; F22-L81 HydrophobicContact CE2-CD1 4.35Å; F22-L81 HydrophobicContact CE2-CD2 4.1Å; F22-L81 HydrophobicContact CZ-CD1 3.44Å; F22-L81 VanDerWaalsContact CZ-CD1 3.44Å; F22-L81 HydrophobicContact CZ-CD2 3.94Å; F22-L81 HydrophobicContact CZ-CG 4.33Å; F22-L83 HydrophobicContact CB-CD1 4.17Å; F22-L83 HydrophobicContact CB-CD2 3.52Å; F22-L83 HydrophobicContact CD1-CD1 3.96Å; F22-L83 HydrophobicContact CD1-CD2 4.05Å; F22-L83 HydrophobicContact CD2-CD1 3.35Å; F22-L83 HydrophobicContact CD2-CD2 4.31Å; F22-L83 HydrophobicContact CD2-CG 4.48Å; F22-L83 HydrophobicContact CE1-CD1 4.17Å; F22-L83 HydrophobicContact CE2-CD1 3.59Å; F22-L83 HydrophobicContact CG-CD1 3.54Å; F22-L83 HydrophobicContact CG-CD2 3.7Å; F22-L83 HydrophobicContact CG-CG 4.3Å; F22-L83 HydrophobicContact CZ-CD1 4Å; F22-P87 WeakPolarHBondContact O-CA 3.19Å; F22-T88 PolarHBondContact N-O 3.36Å; F22-T88 PolarHBondContact O-N 3.08Å; F22-I90 HydrophobicContact CE2-CD1 3.69Å; F22-I90 HydrophobicContact CE2-CG1 4.01Å; F22-I90 HydrophobicContact CZ-CD1 4.35Å
23A96.3Very high93Very high0 Ų055.7 Ų55.70%031%0.307CS..EExtended strand (participates in β ladder)trans-126.1149.6-177.800000110.8Y21 R59 C60 D61 V62Y21-A23 HydrophobicContact CD1-CB 4.32Å; Y21-A23 HydrophobicContact CE1-CB 3.77Å; Y21-A23 HydrophobicContact CE2-CB 4.22Å; A23-R59 VanDerWaalsContact CB-NH2 3.34Å; A23-C60 PolarHBondContact N-O 2.94Å; A23-D61 CarbonylContact O-C 3.56Å; A23-D61 VanDerWaalsContact O-CA 3.29Å; A23-D61 WeakPolarHBondContact O-CA 3.38Å; A23-V62 PolarHBondContact O-N 2.79Å
24A94.1Very high92.9Very high0 Ų055.3 Ų55.30%031%0.306CS..PPolyproline II helixtrans-68.7135.7167.600000110S32 W33 C34 C37 V86A24-S32 WeakPolarHBondContact CB-OG 3.31Å; A24-S32 PolarHBondContact O-OG 3.16Å; A24-W33 HydrophobicContact CB-CD2 3.82Å; A24-W33 HydrophobicContact CB-CE3 4.28Å; A24-W33 HydrophobicContact CB-CG 4.42Å; A24-W33 HydrophobicContact CB-CH2 3.76Å; A24-W33 HydrophobicContact CB-CZ2 3.28Å; A24-W33 HydrophobicContact CB-CZ3 4.24Å; A24-C34 HydrophobicContact CB-CB 3.62Å; A24-C37 PolarHBondContact N-SG 3.26Å; A24-V86 HydrophobicContact CB-CG2 4.19Å
25S91.6Very high92.8Very high30 Ų3058 Ų5821%0.2131%0.305CS..PPolyproline II helixtrans-55145-179.8-640000112G63S25-G63 WeakPolarHBondContact CB-O 3.46Å; S25-G63 PolarHBondContact N-O 2.81Å; S25-G63 VanDerWaalsContact N-O 3.15Å; S25-G63 VanDerWaalsContact OG-C 3.27Å; S25-G63 WeakPolarHBondContact OG-CA 3.4Å; S25-G63 PolarHBondContact OG-N 2.82Å; S25-G63 PolarHBondContact OG-O 2.79Å
26K89.5Confident92.9Very high108 Ų10857 Ų5747%0.4728%0.276SS..BIsolated β-bridgetrans-76.3138.7173-67.8178175.2-175.70110.2G30 K31 D41K26-G30 VanDerWaalsContact CD-O 3.32Å; K26-G30 WeakPolarHBondContact CD-O 3.28Å; K26-K31 CarbonylContact C-O 3.59Å; K26-K31 WeakPolarHBondContact CA-O 3.43Å; K26-D41 WeakPolarHBondContact CE-OD2 3.44Å; K26-D41 IonicContact NZ-OD2 3.1Å; K26-D41 PolarHBondContact NZ-OD2 2.93Å; K26-D41 VanDerWaalsContact NZ-OD2 3.1Å
27E87.1Confident92.8Very high118 Ų11852.2 Ų52.255%0.55126%0.256SS*.  trans-77.3179.5168.6-62.4-168.4-169.100110.5D29 G30 K31E27-D29 PolarHBondContact O-N 3.07Å; E27-G30 PolarHBondContact O-N 3.06Å; E27-K31 PolarHBondContact N-O 2.91Å
28K86.3Confident92.8Very high225 Ų22552.8 Ų52.898%0.97826%0.259SS*.THydrogen-bonded Turntrans-62.2-23.9-176.1-67.4-176178.9179.30113.8G30K28-G30 PolarHBondContact O-N 3.19Å
29D88.1Confident92.7Very high104 Ų10456 Ų5656%0.55627%0.274SS*.THydrogen-bonded Turntrans-83.31.6176.571.9-14.1000113E27 K31E27-D29 PolarHBondContact O-N 3.07Å; D29-K31 VanDerWaalsContact C-N 3.27Å; D29-K31 PolarHBondContact O-N 2.75Å; D29-K31 WeakPolarHBondContact OD1-CB 3.44Å; D29-K31 PolarHBondContact OD1-N 2.91Å
30G86.4Confident92.7Very high40 Ų4056 Ų5641%0.41227%0.274SS..SBendtrans810.1-17800000114.4K26 E27 K28K26-G30 VanDerWaalsContact CD-O 3.32Å; K26-G30 WeakPolarHBondContact CD-O 3.28Å; E27-G30 PolarHBondContact O-N 3.06Å; K28-G30 PolarHBondContact O-N 3.19Å
31K88.4Confident92.7Very high130 Ų13056.8 Ų56.857%0.56528%0.278SS*.  trans-93.6143.4176.3-62.8-176.6-178.1174.30110.6K26 E27 D29K26-K31 CarbonylContact C-O 3.59Å; K26-K31 WeakPolarHBondContact CA-O 3.43Å; E27-K31 PolarHBondContact N-O 2.91Å; D29-K31 VanDerWaalsContact C-N 3.27Å; D29-K31 PolarHBondContact O-N 2.75Å; D29-K31 WeakPolarHBondContact OD1-CB 3.44Å; D29-K31 PolarHBondContact OD1-N 2.91Å
32S90.7Very high92.6Very high7 Ų760.4 Ų60.45%0.04930%0.302CS..BIsolated β-bridgetrans-77.3144.7169.2-171.10000110.4A24 C34 N38A24-S32 WeakPolarHBondContact CB-OG 3.31Å; A24-S32 PolarHBondContact O-OG 3.16Å; S32-C34 PolarHBondContact O-N 3.38Å; S32-C34 VanDerWaalsContact O-N 3.13Å; S32-C34 PolarHBondContact OG-N 3.04Å; S32-N38 WeakPolarHBondContact CB-OD1 3.44Å; S32-N38 PolarHBondContact N-OD1 2.82Å; S32-N38 PolarHBondContact O-ND2 2.86Å
33W92.1Very high92.7Very high54 Ų5461.4 Ų61.421%0.20531%0.308CS..SBendtrans-63.7-12.7169.557.1-100.1000112.6A24 G63 R65 W68 V86A24-W33 HydrophobicContact CB-CD2 3.82Å; A24-W33 HydrophobicContact CB-CE3 4.28Å; A24-W33 HydrophobicContact CB-CG 4.42Å; A24-W33 HydrophobicContact CB-CH2 3.76Å; A24-W33 HydrophobicContact CB-CZ2 3.28Å; A24-W33 HydrophobicContact CB-CZ3 4.24Å; W33-G63 PolarHBondContact NE1-O 3.15Å; W33-R65 HydrophobicContact CD2-CB 3.67Å; W33-R65 HydrophobicContact CD2-CG 4.23Å; W33-R65 HydrophobicContact CE3-CB 3.85Å; W33-R65 HydrophobicContact CE3-CG 3.85Å; W33-R65 HydrophobicContact CG-CB 4.06Å; W33-R65 HydrophobicContact CZ2-CB 4.37Å; W33-R65 HydrophobicContact CZ3-CB 4.31Å; W33-R65 HydrophobicContact CZ3-CG 4.05Å; W33-W68 HydrophobicContact CH2-CB 3.85Å; W33-W68 AromaticContact CH2-CD1 3.43Å; W33-W68 VanDerWaalsContact CH2-CD1 3.43Å; W33-W68 AromaticContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CZ2-CB 3.78Å; W33-W68 HydrophobicContact CZ2-CG 4.08Å; W33-V86 HydrophobicContact CH2-CG2 3.69Å; W33-V86 HydrophobicContact CZ2-CG2 4.45Å; W33-V86 HydrophobicContact CZ3-CG2 4.29Å
34C92.8Very high92.7Very high15 Ų1561.5 Ų61.510%0.10131%0.308CS..SBendtrans-98.9118.4173.1178.70000110.8A24 S32 H36 C37 N38 V86A24-C34 HydrophobicContact CB-CB 3.62Å; S32-C34 PolarHBondContact O-N 3.38Å; S32-C34 VanDerWaalsContact O-N 3.13Å; S32-C34 PolarHBondContact OG-N 3.04Å; C34-H36 PolarHBondContact O-N 3.32Å; C34-C37 HydrophobicContact CB-CB 3.92Å; C34-C37 WeakPolarHBondContact O-CB 3.46Å; C34-C37 PolarHBondContact O-N 3.19Å; C34-C37 VanDerWaalsContact O-N 3.13Å; C34-C37 VanDerWaalsContact SG-SG 3.63Å; C34-N38 PolarHBondContact O-N 2.92Å; C34-N38 PolarHBondContact O-ND2 2.82Å; C34-V86 PolarHBondContact SG-O 2.99Å; C34-V86 VanDerWaalsContact SG-O 3.36Å
35Q93.5Very high92.8Very high134 Ų13464.4 Ų64.463%0.62633%0.332SS*.Hα-helixtrans-56.3-46.3177-179.5-178.6-17.400112.4C37 N38 E39Q35-C37 VanDerWaalsContact C-N 3.26Å; Q35-C37 PolarHBondContact O-N 3.12Å; Q35-N38 WeakPolarHBondContact O-CB 3.31Å; Q35-N38 PolarHBondContact O-N 3.39Å; Q35-E39 PolarHBondContact NE2-OE1 3.03Å; Q35-E39 PolarHBondContact O-N 2.97Å; Q35-E39 VanDerWaalsContact O-N 3.13Å
36H95.5Very high93.1Very high67 Ų6766.2 Ų66.231%0.3134%0.34SS..Hα-helixtrans-64.9-28.9179.8-64.5-47.2000112.9C34 N38 E39 A40 P87C34-H36 PolarHBondContact O-N 3.32Å; H36-N38 VanDerWaalsContact C-N 3.34Å; H36-E39 IonicContact ND1-OE2 3.29Å; H36-E39 PolarHBondContact ND1-OE2 3.46Å; H36-E39 VanDerWaalsContact ND1-OE2 3.09Å; H36-E39 PolarHBondContact O-N 3.05Å; H36-A40 WeakPolarHBondContact O-CB 3.47Å; H36-A40 PolarHBondContact O-N 3.22Å; H36-P87 HydrophobicContact CB-CG 3.89Å
37C96.2Very high93.4Very high0 Ų061.3 Ų61.30%032%0.319CS..Hα-helixtrans-67.4-37.4172.2-67.90000111A24 C34 Q35 E39 A40 D41A24-C37 PolarHBondContact N-SG 3.26Å; C34-C37 HydrophobicContact CB-CB 3.92Å; C34-C37 WeakPolarHBondContact O-CB 3.46Å; C34-C37 PolarHBondContact O-N 3.19Å; C34-C37 VanDerWaalsContact O-N 3.13Å; C34-C37 VanDerWaalsContact SG-SG 3.63Å; Q35-C37 VanDerWaalsContact C-N 3.26Å; Q35-C37 PolarHBondContact O-N 3.12Å; C37-E39 VanDerWaalsContact C-N 3.28Å; C37-E39 PolarHBondContact O-N 3.23Å; C37-A40 PolarHBondContact O-N 3.43Å; C37-D41 VanDerWaalsContact O-CB 3.23Å; C37-D41 WeakPolarHBondContact O-CB 3.45Å; C37-D41 PolarHBondContact O-N 3.28Å
38N95.3Very high93.8Very high59 Ų5956.9 Ų56.932%0.31630%0.303SS..Hα-helixtrans-64.7-34.2175.5-63.5-41.4000112.3S32 C34 Q35 H36 P42S32-N38 WeakPolarHBondContact CB-OD1 3.44Å; S32-N38 PolarHBondContact N-OD1 2.82Å; S32-N38 PolarHBondContact O-ND2 2.86Å; C34-N38 PolarHBondContact O-N 2.92Å; C34-N38 PolarHBondContact O-ND2 2.82Å; Q35-N38 WeakPolarHBondContact O-CB 3.31Å; Q35-N38 PolarHBondContact O-N 3.39Å; H36-N38 VanDerWaalsContact C-N 3.34Å; N38-P42 WeakPolarHBondContact O-CD 3.1Å
39E95.7Very high94.2Very high82 Ų8251.2 Ų51.238%0.38329%0.287SS..Hα-helixtrans-74.2-41.3175.5-67163.4-178.600111.8Q35 H36 C37 P42Q35-E39 PolarHBondContact NE2-OE1 3.03Å; Q35-E39 PolarHBondContact O-N 2.97Å; Q35-E39 VanDerWaalsContact O-N 3.13Å; H36-E39 IonicContact ND1-OE2 3.29Å; H36-E39 PolarHBondContact ND1-OE2 3.46Å; H36-E39 VanDerWaalsContact ND1-OE2 3.09Å; H36-E39 PolarHBondContact O-N 3.05Å; C37-E39 VanDerWaalsContact C-N 3.28Å; C37-E39 PolarHBondContact O-N 3.23Å; E39-P42 WeakPolarHBondContact O-CD 3.48Å
40A97.4Very high94.5Very high0 Ų051.7 Ų51.70%028%0.284CS..Hα-helixtrans-77.3-37.9-17600000114H36 C37 V43 I44 P87 C103H36-A40 WeakPolarHBondContact O-CB 3.47Å; H36-A40 PolarHBondContact O-N 3.22Å; C37-A40 PolarHBondContact O-N 3.43Å; A40-V43 PolarHBondContact O-N 3.13Å; A40-V43 VanDerWaalsContact O-N 3.08Å; A40-I44 HydrophobicContact CB-CD1 4.13Å; A40-I44 WeakPolarHBondContact O-CG1 3.48Å; A40-I44 PolarHBondContact O-N 3.11Å; A40-P87 HydrophobicContact CB-CB 4.25Å; A40-P87 HydrophobicContact CB-CG 3.96Å; A40-C103 HydrophobicContact CB-CB 3.54Å; A40-C103 WeakPolarHBondContact CB-O 3.23Å
41D95.9Very high94.8Very high16 Ų1651.5 Ų51.59%0.08627%0.273CS..Hα-helixtrans-48.8-53.3-177.6-89.715.7000114.1Y21 K26 C37 V43 A45 R59Y21-D41 VanDerWaalsContact CE1-OD1 3.22Å; Y21-D41 WeakPolarHBondContact CE1-OD1 3.45Å; Y21-D41 PolarHBondContact OH-OD1 3.47Å; K26-D41 WeakPolarHBondContact CE-OD2 3.44Å; K26-D41 IonicContact NZ-OD2 3.1Å; K26-D41 PolarHBondContact NZ-OD2 2.93Å; K26-D41 VanDerWaalsContact NZ-OD2 3.1Å; C37-D41 VanDerWaalsContact O-CB 3.23Å; C37-D41 WeakPolarHBondContact O-CB 3.45Å; C37-D41 PolarHBondContact O-N 3.28Å; D41-V43 VanDerWaalsContact C-N 3.33Å; D41-V43 PolarHBondContact O-N 3.29Å; D41-A45 VanDerWaalsContact O-CB 3.23Å; D41-A45 WeakPolarHBondContact O-CB 3.41Å; D41-A45 PolarHBondContact O-N 2.82Å; D41-R59 IonicContact OD1-CZ 3.09Å; D41-R59 IonicContact OD1-NH1 3.1Å; D41-R59 PolarHBondContact OD1-NH1 3.23Å; D41-R59 IonicContact OD1-NH2 3.9Å; D41-R59 IonicContact OD2-CZ 3.09Å; D41-R59 IonicContact OD2-NH1 2.65Å; D41-R59 PolarHBondContact OD2-NH1 3.45Å; D41-R59 IonicContact OD2-NH2 2.68Å; D41-R59 PolarHBondContact OD2-NH2 3.3Å
42P96.3Very high95Very high80 Ų8048 Ų4852%0.51926%0.264SS..Hα-helixtrans-67.5-33.6179.626.2-34.5000112.5N38 E39 D46N38-P42 WeakPolarHBondContact O-CD 3.1Å; E39-P42 WeakPolarHBondContact O-CD 3.48Å; P42-D46 WeakPolarHBondContact O-CB 3.46Å; P42-D46 PolarHBondContact O-N 3.18Å; P42-D46 VanDerWaalsContact O-N 3.11Å
43V97.5Very high95Very high20 Ų2057.3 Ų57.312%0.12131%0.306CS..Hα-helixtrans-67.2-50.3179176.80000110.2A40 D41 D46 C47 R106 V109A40-V43 PolarHBondContact O-N 3.13Å; A40-V43 VanDerWaalsContact O-N 3.08Å; D41-V43 VanDerWaalsContact C-N 3.33Å; D41-V43 PolarHBondContact O-N 3.29Å; V43-D46 PolarHBondContact O-N 2.9Å; V43-C47 WeakPolarHBondContact O-CB 3.35Å; V43-C47 PolarHBondContact O-N 3.01Å; V43-C47 PolarHBondContact O-SG 2.89Å; V43-R106 HydrophobicContact CG1-CB 3.97Å; V43-V109 HydrophobicContact CG1-CB 4.32Å; V43-V109 HydrophobicContact CG1-CG2 4.16Å
44I96.9Very high95.1Very high3 Ų358.8 Ų58.82%0.01532%0.319CS..Hα-helixtrans-65-43.9-179.4-68.9172.5000110.7Y21 A40 D46 C47 A48 L57 C103 V109Y21-I44 HydrophobicContact CD1-CD1 4.04Å; Y21-I44 HydrophobicContact CD1-CG2 4.08Å; Y21-I44 HydrophobicContact CD2-CD1 3.4Å; Y21-I44 HydrophobicContact CE1-CD1 3.9Å; Y21-I44 HydrophobicContact CE2-CD1 3.26Å; Y21-I44 HydrophobicContact CG-CD1 3.81Å; Y21-I44 HydrophobicContact CG-CG2 4.3Å; A40-I44 HydrophobicContact CB-CD1 4.13Å; A40-I44 WeakPolarHBondContact O-CG1 3.48Å; A40-I44 PolarHBondContact O-N 3.11Å; I44-D46 VanDerWaalsContact C-N 3.31Å; I44-D46 PolarHBondContact O-N 3.44Å; I44-C47 PolarHBondContact O-N 2.98Å; I44-A48 WeakPolarHBondContact O-CB 3.33Å; I44-A48 PolarHBondContact O-N 2.93Å; I44-L57 HydrophobicContact CG2-CD2 3.57Å; I44-C103 HydrophobicContact CD1-CB 4.22Å; I44-V109 HydrophobicContact CG1-CG1 4.07Å; I44-V109 HydrophobicContact CG1-CG2 4.27Å
45A95.8Very high95.2Very high61 Ų6158.9 Ų58.950%0.50432%0.319SS..Hα-helixtrans-58.5-44177.400000111.9D41 T49D41-A45 VanDerWaalsContact O-CB 3.23Å; D41-A45 WeakPolarHBondContact O-CB 3.41Å; D41-A45 PolarHBondContact O-N 2.82Å; A45-T49 WeakPolarHBondContact O-CG2 3.43Å
46D96.9Very high95.4Very high68 Ų6854 Ų5436%0.36430%0.298SS..Hα-helixtrans-70.3-42.6179.1-172.672.5000112.4P42 V43 I44 A48 T49 R106P42-D46 WeakPolarHBondContact O-CB 3.46Å; P42-D46 PolarHBondContact O-N 3.18Å; P42-D46 VanDerWaalsContact O-N 3.11Å; V43-D46 PolarHBondContact O-N 2.9Å; I44-D46 VanDerWaalsContact C-N 3.31Å; I44-D46 PolarHBondContact O-N 3.44Å; D46-A48 VanDerWaalsContact C-N 3.28Å; D46-A48 PolarHBondContact O-N 3.2Å; D46-T49 WeakPolarHBondContact O-CB 3.41Å; D46-T49 PolarHBondContact O-N 3.23Å; D46-T49 PolarHBondContact O-OG1 2.94Å; D46-R106 IonicContact OD2-CZ 2.78Å; D46-R106 IonicContact OD2-NH1 3.62Å; D46-R106 PolarHBondContact OD2-NH1 3.26Å; D46-R106 IonicContact OD2-NH2 2.99Å; D46-R106 PolarHBondContact OD2-NH2 3.19Å
47C96.6Very high95.5Very high4 Ų452.9 Ų52.93%0.02730%0.295CS..Hα-helixtrans-64.9-34.8177.1-60.80000112V43 I44 T49 K50 V109 E110 L113V43-C47 WeakPolarHBondContact O-CB 3.35Å; V43-C47 PolarHBondContact O-N 3.01Å; V43-C47 PolarHBondContact O-SG 2.89Å; I44-C47 PolarHBondContact O-N 2.98Å; C47-T49 PolarHBondContact O-N 2.96Å; C47-K50 PolarHBondContact O-N 3.39Å; C47-K50 VanDerWaalsContact O-N 3.08Å; C47-V109 HydrophobicContact CB-CG1 3.73Å; C47-E110 HydrophobicContact CB-CG 4.17Å; C47-E110 VanDerWaalsContact SG-CG 3.53Å; C47-L113 HydrophobicContact CB-CD1 3.8Å
48A95Very high95.5Very high26 Ų2653.4 Ų53.422%0.21530%0.297CS..Hα-helixtrans-63.7-22.817800000113.3I44 D46 K50 L51 L57I44-A48 WeakPolarHBondContact O-CB 3.33Å; I44-A48 PolarHBondContact O-N 2.93Å; D46-A48 VanDerWaalsContact C-N 3.28Å; D46-A48 PolarHBondContact O-N 3.2Å; A48-K50 PolarHBondContact O-N 3.43Å; A48-L51 HydrophobicContact CB-CD1 3.88Å; A48-L51 WeakPolarHBondContact O-CB 3.47Å; A48-L51 PolarHBondContact O-N 3.3Å; A48-L57 HydrophobicContact CB-CD2 3.57Å
49T95Very high95.5Very high106 Ų10654.3 Ų54.365%0.6530%0.296SS*.THydrogen-bonded Turntrans-64.6-17.8174.6690000113.2A45 D46 C47A45-T49 WeakPolarHBondContact O-CG2 3.43Å; D46-T49 WeakPolarHBondContact O-CB 3.41Å; D46-T49 PolarHBondContact O-N 3.23Å; D46-T49 PolarHBondContact O-OG1 2.94Å; C47-T49 PolarHBondContact O-N 2.96Å
50K94.1Very high95.5Very high114 Ų11450.4 Ų50.450%0.49628%0.278SS..THydrogen-bonded Turntrans-107.112.5-179.1-52.3176.5-167.6166.40112.6C47 A48 E110C47-K50 PolarHBondContact O-N 3.39Å; C47-K50 VanDerWaalsContact O-N 3.08Å; A48-K50 PolarHBondContact O-N 3.43Å; K50-E110 IonicContact NZ-OE1 3.35Å; K50-E110 PolarHBondContact NZ-OE1 3.13Å
51L93.7Very high95.3Very high36 Ų3652.9 Ų52.919%0.18829%0.291CS..  trans-62.1139.5177.3-88.5159.8000110.5F19 A48 L57 L113F19-L51 HydrophobicContact CD2-CD2 3.74Å; F19-L51 HydrophobicContact CE2-CD2 3.62Å; A48-L51 HydrophobicContact CB-CD1 3.88Å; A48-L51 WeakPolarHBondContact O-CB 3.47Å; A48-L51 PolarHBondContact O-N 3.3Å; L51-L57 HydrophobicContact CD1-CB 3.68Å; L51-L113 HydrophobicContact CD2-CB 4.07Å; L51-L113 HydrophobicContact CD2-CD2 4.28Å
52P91.8Very high95.1Very high57 Ų5752.4 Ų52.437%0.3729%0.289SS..  trans-56.8153.4170.8-24.434.9000112.3D54 S55P52-D54 VanDerWaalsContact CB-OD1 3.26Å; P52-D54 WeakPolarHBondContact CB-OD1 3.47Å; P52-D54 PolarHBondContact O-N 2.93Å; P52-S55 VanDerWaalsContact O-CB 3.28Å; P52-S55 WeakPolarHBondContact O-CB 3.34Å; P52-S55 PolarHBondContact O-N 3.44Å
53E90.8Very high94.9Very high201 Ų20149.4 Ų49.494%0.93927%0.273SS*.THydrogen-bonded Turntrans-60.5-28.6-177.9-69.2-171.9154.600113.7S55E53-S55 PolarHBondContact O-N 3.45Å
54D93.9Very high94.6Very high86 Ų8652.4 Ų52.446%0.4629%0.288SS..THydrogen-bonded Turntrans-8613.6177.473.6-24.7000112.9K16 N17 P52K16-D54 CarbonylContact C-O 3.51Å; K16-D54 VanDerWaalsContact CA-O 3.29Å; K16-D54 WeakPolarHBondContact CA-O 3.47Å; K16-D54 WeakPolarHBondContact CB-O 3.3Å; N17-D54 PolarHBondContact N-O 3.43Å; N17-D54 PolarHBondContact ND2-OD2 3.14Å; P52-D54 VanDerWaalsContact CB-OD1 3.26Å; P52-D54 WeakPolarHBondContact CB-OD1 3.47Å; P52-D54 PolarHBondContact O-N 2.93Å
55S96.5Very high94.4Very high17 Ų1758.7 Ų58.712%0.11931%0.312CS..EExtended strand (participates in β ladder)trans-119.3152.4-177.1-55.60000112.2N17 P52 E53N17-S55 WeakPolarHBondContact CB-OG 3.32Å; N17-S55 CarbonylContact O-C 3.41Å; N17-S55 VanDerWaalsContact O-CA 3.23Å; N17-S55 WeakPolarHBondContact O-CA 3.4Å; P52-S55 VanDerWaalsContact O-CB 3.28Å; P52-S55 WeakPolarHBondContact O-CB 3.34Å; P52-S55 PolarHBondContact O-N 3.44Å; E53-S55 PolarHBondContact O-N 3.45Å
56V96.8Very high94.2Very high30 Ų3060.2 Ų60.218%0.18232%0.317CS..EExtended strand (participates in β ladder)trans-138139.4175.564.60000110.3N13 N17 I18 F19 I58N13-V56 HydrophobicContact CB-CG1 3.83Å; N17-V56 PolarHBondContact O-N 3.39Å; I18-V56 HydrophobicContact CB-CG1 4.12Å; I18-V56 HydrophobicContact CG1-CG1 3.75Å; I18-V56 HydrophobicContact CG2-CG1 4.14Å; F19-V56 PolarHBondContact N-O 3.29Å; V56-I58 HydrophobicContact CG2-CG1 4.37Å
57L97.6Very high93.9Very high45 Ų4559.9 Ų59.924%0.23632%0.317CS..EExtended strand (participates in β ladder)trans-107.8118.6169.4-18068.2000109.9F19 I44 A48 L51 L89F19-L57 HydrophobicContact CB-CD1 3.69Å; F19-L57 WeakPolarHBondContact O-CA 3.24Å; I44-L57 HydrophobicContact CG2-CD2 3.57Å; A48-L57 HydrophobicContact CB-CD2 3.57Å; L51-L57 HydrophobicContact CD1-CB 3.68Å; L57-L89 HydrophobicContact CD1-CD1 3.82Å
58I96.8Very high93.6Very high10 Ų1060.4 Ų60.45%0.05132%0.318CS..EExtended strand (participates in β ladder)trans-100.9116.1175.6-57.4168.9000108.2M1 L6 E9 V10 I18 F19 V20 Y21 V56M1-I58 HydrophobicContact CE-CG2 4.12Å; M1-I58 HydrophobicContact SD-CG2 4.26Å; L6-I58 HydrophobicContact CD1-CG2 3.88Å; E9-I58 HydrophobicContact CB-CD1 3.88Å; V10-I58 HydrophobicContact CG2-CD1 4.16Å; I18-I58 HydrophobicContact CG2-CD1 3.71Å; I18-I58 HydrophobicContact CG2-CG1 4.47Å; F19-I58 PolarHBondContact O-N 3.46Å; V20-I58 CarbonylContact C-O 3.59Å; V20-I58 WeakPolarHBondContact CA-O 3.36Å; V20-I58 HydrophobicContact CG2-CB 4.48Å; Y21-I58 PolarHBondContact N-O 3.35Å; V56-I58 HydrophobicContact CG2-CG1 4.37Å
59R95.4Very high93.4Very high78 Ų7865.5 Ų65.529%0.29434%0.335SS..EExtended strand (participates in β ladder)trans-83.8123.5169-177.7-176.2173.6103.13.8109.8Y21 A23 D41 D61Y21-R59 HydrophobicContact CD1-CG 4.16Å; A23-R59 VanDerWaalsContact CB-NH2 3.34Å; D41-R59 IonicContact OD1-CZ 3.09Å; D41-R59 IonicContact OD1-NH1 3.1Å; D41-R59 PolarHBondContact OD1-NH1 3.23Å; D41-R59 IonicContact OD1-NH2 3.9Å; D41-R59 IonicContact OD2-CZ 3.09Å; D41-R59 IonicContact OD2-NH1 2.65Å; D41-R59 PolarHBondContact OD2-NH1 3.45Å; D41-R59 IonicContact OD2-NH2 2.68Å; D41-R59 PolarHBondContact OD2-NH2 3.3Å; R59-D61 IonicContact CZ-OD1 2.85Å; R59-D61 VanDerWaalsContact CZ-OD1 3.29Å; R59-D61 IonicContact NE-OD1 3.48Å; R59-D61 PolarHBondContact NE-OD1 3.03Å; R59-D61 IonicContact NE-OD2 2.93Å; R59-D61 IonicContact NH2-OD1 3.63Å; R59-D61 PolarHBondContact NH2-OD1 3.02Å
60C94.9Very high93.2Very high0 Ų063.9 Ų63.90%032%0.323CS..EExtended strand (participates in β ladder)trans-114.7100.4177.8-1770000110.1M1 V20 Y21 F22 A23 V62 Y75M1-C60 HydrophobicContact SD-CB 4.27Å; V20-C60 HydrophobicContact CG1-CB 4.1Å; Y21-C60 PolarHBondContact O-N 2.94Å; F22-C60 WeakPolarHBondContact CA-O 3.23Å; F22-C60 HydrophobicContact CD1-CB 3.82Å; F22-C60 HydrophobicContact CE1-CB 4.04Å; F22-C60 HydrophobicContact CG-CB 4.46Å; A23-C60 PolarHBondContact N-O 2.94Å; C60-V62 PolarHBondContact O-N 2.78Å; C60-Y75 PolarHBondContact SG-OH 3.15Å
61D93.3Very high92.8Very high52 Ų5263.3 Ų63.328%0.27833%0.331SS..EExtended strand (participates in β ladder)trans-74.8117.5172.7-73.6-27.1000110.3M1 A23 R59 G63M1-D61 PolarHBondContact N-O 3.1Å; A23-D61 CarbonylContact O-C 3.56Å; A23-D61 VanDerWaalsContact O-CA 3.29Å; A23-D61 WeakPolarHBondContact O-CA 3.38Å; R59-D61 IonicContact CZ-OD1 2.85Å; R59-D61 VanDerWaalsContact CZ-OD1 3.29Å; R59-D61 IonicContact NE-OD1 3.48Å; R59-D61 PolarHBondContact NE-OD1 3.03Å; R59-D61 IonicContact NE-OD2 2.93Å; R59-D61 IonicContact NH2-OD1 3.63Å; R59-D61 PolarHBondContact NH2-OD1 3.02Å; D61-G63 VanDerWaalsContact C-N 3.26Å; D61-G63 PolarHBondContact O-N 2.88Å
62V92.3Very high92.5Very high6 Ų666.4 Ų66.44%0.03635%0.348CS..  trans-81.60.3-174.3-55.70000114.4F22 A23 C60 W68 Y75 V86F22-V62 HydrophobicContact CB-CG1 4.11Å; F22-V62 HydrophobicContact CD1-CG1 4.13Å; A23-V62 PolarHBondContact O-N 2.79Å; C60-V62 PolarHBondContact O-N 2.78Å; V62-W68 HydrophobicContact CB-CE3 3.86Å; V62-W68 HydrophobicContact CB-CZ3 4.24Å; V62-W68 HydrophobicContact CG1-CE3 4.34Å; V62-W68 HydrophobicContact CG1-CZ3 4.23Å; V62-W68 HydrophobicContact CG2-CB 4.44Å; V62-W68 HydrophobicContact CG2-CD2 4.04Å; V62-W68 HydrophobicContact CG2-CE3 3.59Å; V62-W68 HydrophobicContact CG2-CG 4.42Å; V62-W68 HydrophobicContact CG2-CZ3 4.25Å; V62-Y75 HydrophobicContact CB-CD2 4.18Å; V62-Y75 HydrophobicContact CB-CE2 4.32Å; V62-Y75 HydrophobicContact CG1-CD2 4Å; V62-Y75 HydrophobicContact CG1-CE2 4.22Å; V62-V86 HydrophobicContact CG1-CG1 4.17Å; V62-V86 HydrophobicContact CG2-CG1 3.82Å
63G91.3Very high92.4Very high18 Ų1864.1 Ų64.119%0.18633%0.332CS..  trans100.6-168.9-178.700000114.4S25 W33 D61S25-G63 WeakPolarHBondContact CB-O 3.46Å; S25-G63 PolarHBondContact N-O 2.81Å; S25-G63 VanDerWaalsContact N-O 3.15Å; S25-G63 VanDerWaalsContact OG-C 3.27Å; S25-G63 WeakPolarHBondContact OG-CA 3.4Å; S25-G63 PolarHBondContact OG-N 2.82Å; S25-G63 PolarHBondContact OG-O 2.79Å; W33-G63 PolarHBondContact NE1-O 3.15Å; D61-G63 VanDerWaalsContact C-N 3.26Å; D61-G63 PolarHBondContact O-N 2.88Å
64D92Very high92.3Very high82 Ų8257 Ų5744%0.43930%0.299SS..  trans-74.6170.1176.166.116.7000112.3P66 T67 W68D64-P66 WeakPolarHBondContact OD1-CD 3.44Å; D64-T67 PolarHBondContact O-N 2.85Å; D64-T67 WeakPolarHBondContact OD1-CB 3.5Å; D64-T67 PolarHBondContact OD1-N 2.87Å; D64-T67 PolarHBondContact OD1-OG1 3.4Å; D64-W68 WeakPolarHBondContact O-CB 3.41Å; D64-W68 PolarHBondContact O-N 3.37Å
65R90.8Very high92.2Very high136 Ų13653 Ų5351%0.51328%0.278SS..Hα-helixtrans-60-41.9-177.3-170.3177.3-173.6-177.90.3113.2W33 W68 K69W33-R65 HydrophobicContact CD2-CB 3.67Å; W33-R65 HydrophobicContact CD2-CG 4.23Å; W33-R65 HydrophobicContact CE3-CB 3.85Å; W33-R65 HydrophobicContact CE3-CG 3.85Å; W33-R65 HydrophobicContact CG-CB 4.06Å; W33-R65 HydrophobicContact CZ2-CB 4.37Å; W33-R65 HydrophobicContact CZ3-CB 4.31Å; W33-R65 HydrophobicContact CZ3-CG 4.05Å; R65-W68 PolarHBondContact O-N 3.24Å; R65-K69 HydrophobicContact CG-CD 4.46Å; R65-K69 WeakPolarHBondContact O-CB 3.47Å; R65-K69 WeakPolarHBondContact O-CG 3.19Å; R65-K69 PolarHBondContact O-N 3.22Å; R65-K69 VanDerWaalsContact O-N 3.08Å
66P92Very high91.7Very high93 Ų9355.5 Ų55.560%0.60428%0.284SS*.Hα-helixtrans-58.8-48.4172.7-2635.3000113.1D64 W68 K69 D70D64-P66 WeakPolarHBondContact OD1-CD 3.44Å; P66-W68 VanDerWaalsContact C-N 3.29Å; P66-W68 PolarHBondContact O-N 3.36Å; P66-K69 PolarHBondContact O-N 3.13Å; P66-K69 VanDerWaalsContact O-N 3.13Å; P66-D70 PolarHBondContact O-N 3.19Å; P66-D70 VanDerWaalsContact O-N 3.15Å
67T91.7Very high91.2Very high60 Ų6060.1 Ų60.137%0.36830%0.302SS..Hα-helixtrans-60.9-38.9179.4-57.40000111.6D64 N73D64-T67 PolarHBondContact O-N 2.85Å; D64-T67 WeakPolarHBondContact OD1-CB 3.5Å; D64-T67 PolarHBondContact OD1-N 2.87Å; D64-T67 PolarHBondContact OD1-OG1 3.4Å; T67-N73 PolarHBondContact O-ND2 3.39Å
68W90.6Very high90.6Very high15 Ų1560.1 Ų60.16%0.05730%0.299CS..Hα-helixtrans-69.7-33.1177176-112.1000113.8W33 V62 D64 R65 P66 D70 R76 L83 V86W33-W68 HydrophobicContact CH2-CB 3.85Å; W33-W68 AromaticContact CH2-CD1 3.43Å; W33-W68 VanDerWaalsContact CH2-CD1 3.43Å; W33-W68 AromaticContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CZ2-CB 3.78Å; W33-W68 HydrophobicContact CZ2-CG 4.08Å; V62-W68 HydrophobicContact CB-CE3 3.86Å; V62-W68 HydrophobicContact CB-CZ3 4.24Å; V62-W68 HydrophobicContact CG1-CE3 4.34Å; V62-W68 HydrophobicContact CG1-CZ3 4.23Å; V62-W68 HydrophobicContact CG2-CB 4.44Å; V62-W68 HydrophobicContact CG2-CD2 4.04Å; V62-W68 HydrophobicContact CG2-CE3 3.59Å; V62-W68 HydrophobicContact CG2-CG 4.42Å; V62-W68 HydrophobicContact CG2-CZ3 4.25Å; D64-W68 WeakPolarHBondContact O-CB 3.41Å; D64-W68 PolarHBondContact O-N 3.37Å; R65-W68 PolarHBondContact O-N 3.24Å; P66-W68 VanDerWaalsContact C-N 3.29Å; P66-W68 PolarHBondContact O-N 3.36Å; W68-D70 VanDerWaalsContact C-N 3.34Å; W68-R76 HydrophobicContact CH2-CG 4.46Å; W68-R76 VanDerWaalsContact CZ2-NH2 3.26Å; W68-R76 HydrophobicContact CZ3-CG 4.49Å; W68-R76 VanDerWaalsContact NE1-NH2 3.15Å; W68-R76 PolarHBondContact O-NE 2.95Å; W68-R76 PolarHBondContact O-NH2 2.68Å; W68-L83 HydrophobicContact CH2-CB 4.06Å; W68-L83 HydrophobicContact CH2-CD2 3.57Å; W68-L83 HydrophobicContact CH2-CG 4.28Å; W68-L83 WeakPolarHBondContact CH2-O 3.22Å; W68-L83 HydrophobicContact CZ3-CD2 3.95Å; W68-V86 HydrophobicContact CD2-CG1 4.29Å; W68-V86 HydrophobicContact CD2-CG2 4.42Å; W68-V86 HydrophobicContact CE3-CG1 4.34Å; W68-V86 HydrophobicContact CH2-CG1 3.98Å; W68-V86 HydrophobicContact CZ2-CG1 3.87Å; W68-V86 HydrophobicContact CZ2-CG2 4.41Å; W68-V86 HydrophobicContact CZ3-CG1 4.19Å
69K89.6Confident89.8Confident133 Ų13365.1 Ų65.158%0.57833%0.326SS*.Hα-helixtrans-79.3-16.4179.7-80.9-172.7170.7-170.50113.4R65 P66 P71R65-K69 HydrophobicContact CG-CD 4.46Å; R65-K69 WeakPolarHBondContact O-CB 3.47Å; R65-K69 WeakPolarHBondContact O-CG 3.19Å; R65-K69 PolarHBondContact O-N 3.22Å; R65-K69 VanDerWaalsContact O-N 3.08Å; P66-K69 PolarHBondContact O-N 3.13Å; P66-K69 VanDerWaalsContact O-N 3.13Å; K69-P71 WeakPolarHBondContact O-CD 3.45Å
70D90.7Very high89.1Confident73 Ų7369.5 Ų69.539%0.3935%0.347SS..  trans-60.4122.5175.4-168.3-22.4000110P66 W68 N72 N73P66-D70 PolarHBondContact O-N 3.19Å; P66-D70 VanDerWaalsContact O-N 3.15Å; W68-D70 VanDerWaalsContact C-N 3.34Å; D70-N72 PolarHBondContact O-N 2.65Å; D70-N72 VanDerWaalsContact O-N 3.13Å; D70-N72 WeakPolarHBondContact OD1-CB 3.48Å; D70-N72 PolarHBondContact OD1-N 3.08Å; D70-N72 PolarHBondContact OD1-ND2 2.93Å; D70-N73 WeakPolarHBondContact O-CB 3.34Å; D70-N73 PolarHBondContact O-N 2.68Å
71P86.9Confident88.5Confident101 Ų10170.8 Ų70.866%0.65635%0.354SS*.THydrogen-bonded Turntrans-57.4-22.3172.6-23.834.3000113.5K69 N73K69-P71 WeakPolarHBondContact O-CD 3.45Å; P71-N73 VanDerWaalsContact C-N 3.29Å
72N87.3Confident87.7Confident102 Ų10275.3 Ų75.355%0.54537%0.367SS..THydrogen-bonded Turntrans-86.35.4175.4-64.3-61.4000114.1D70 E74 K77D70-N72 PolarHBondContact O-N 2.65Å; D70-N72 VanDerWaalsContact O-N 3.13Å; D70-N72 WeakPolarHBondContact OD1-CB 3.48Å; D70-N72 PolarHBondContact OD1-N 3.08Å; D70-N72 PolarHBondContact OD1-ND2 2.93Å; N72-E74 PolarHBondContact O-N 3.07Å; N72-K77 PolarHBondContact OD1-NZ 2.75Å
73N88.3Confident87.4Confident9 Ų975.2 Ų75.25%0.04837%0.367CS..  trans-53.1127.2174.4-176.2-76.1000110.4T67 D70 P71 Y75 R76 K77T67-N73 PolarHBondContact O-ND2 3.39Å; D70-N73 WeakPolarHBondContact O-CB 3.34Å; D70-N73 PolarHBondContact O-N 2.68Å; P71-N73 VanDerWaalsContact C-N 3.29Å; N73-Y75 PolarHBondContact O-N 3.36Å; N73-Y75 WeakPolarHBondContact OD1-CB 3.35Å; N73-Y75 WeakPolarHBondContact OD1-CD2 3.17Å; N73-Y75 PolarHBondContact OD1-N 3.22Å; N73-R76 HydrophobicContact CB-CB 4.32Å; N73-R76 HydrophobicContact CB-CG 4.04Å; N73-R76 WeakPolarHBondContact O-CB 3.39Å; N73-R76 PolarHBondContact O-N 2.64Å; N73-K77 PolarHBondContact O-N 3.11Å; N73-K77 VanDerWaalsContact O-N 3.11Å
74E90.1Very high87.2Confident52 Ų5279.7 Ų79.724%0.24338%0.382CS..Hα-helixtrans-53.8-38.2-175.153.8-164.4117.500113R2 L3 N72 K77 Y78R2-E74 VanDerWaalsContact CD-OE1 3.3Å; R2-E74 WeakPolarHBondContact CD-OE1 3.44Å; R2-E74 IonicContact NH1-OE1 3.71Å; R2-E74 PolarHBondContact NH1-OE1 3.45Å; R2-E74 VanDerWaalsContact NH1-OE1 3.11Å; L3-E74 WeakPolarHBondContact CA-OE2 3.45Å; L3-E74 HydrophobicContact CB-CB 4.16Å; L3-E74 HydrophobicContact CB-CG 4.09Å; L3-E74 WeakPolarHBondContact CB-OE2 3.22Å; L3-E74 HydrophobicContact CD2-CB 4.39Å; L3-E74 PolarHBondContact N-OE2 2.78Å; N72-E74 PolarHBondContact O-N 3.07Å; E74-K77 PolarHBondContact O-N 3.41Å; E74-Y78 WeakPolarHBondContact O-CB 3.3Å; E74-Y78 PolarHBondContact O-N 3.24Å
75Y90.2Very high87.1Confident2 Ų281.9 Ų81.91%0.00839%0.388CS..Hα-helixtrans-73.3-29.2178.6-57.2-68.9000113.4M1 R2 L3 L6 F22 C60 V62 N73 L81 L83M1-Y75 VanDerWaalsContact C-OH 3.3Å; M1-Y75 PolarHBondContact O-OH 3.15Å; R2-Y75 PolarHBondContact O-OH 2.84Å; L3-Y75 HydrophobicContact CB-CE1 4.24Å; L3-Y75 HydrophobicContact CD1-CD1 4.23Å; L3-Y75 HydrophobicContact CD1-CE1 4.11Å; L3-Y75 PolarHBondContact N-OH 2.66Å; L6-Y75 HydrophobicContact CD2-CE1 3.98Å; F22-Y75 HydrophobicContact CD1-CD1 4.16Å; F22-Y75 HydrophobicContact CD1-CE1 4.36Å; F22-Y75 AromaticContact CE1-CD1 3.66Å; F22-Y75 HydrophobicContact CE1-CD1 3.66Å; F22-Y75 AromaticContact CE1-CE1 3.81Å; F22-Y75 HydrophobicContact CE1-CE1 3.81Å; F22-Y75 HydrophobicContact CE1-CG 4.44Å; C60-Y75 PolarHBondContact SG-OH 3.15Å; V62-Y75 HydrophobicContact CB-CD2 4.18Å; V62-Y75 HydrophobicContact CB-CE2 4.32Å; V62-Y75 HydrophobicContact CG1-CD2 4Å; V62-Y75 HydrophobicContact CG1-CE2 4.22Å; N73-Y75 PolarHBondContact O-N 3.36Å; N73-Y75 WeakPolarHBondContact OD1-CB 3.35Å; N73-Y75 WeakPolarHBondContact OD1-CD2 3.17Å; N73-Y75 PolarHBondContact OD1-N 3.22Å; Y75-L81 HydrophobicContact CD1-CD1 4.32Å; Y75-L83 PolarHBondContact O-N 3.13Å
76R86Confident87.3Confident68 Ų6876 Ų7626%0.25737%0.367SS..Hα-helixtrans-72.4-38.1174.6-68-174.4174.5-75.3-0.8111.5W68 N73 L83 H84W68-R76 HydrophobicContact CH2-CG 4.46Å; W68-R76 VanDerWaalsContact CZ2-NH2 3.26Å; W68-R76 HydrophobicContact CZ3-CG 4.49Å; W68-R76 VanDerWaalsContact NE1-NH2 3.15Å; W68-R76 PolarHBondContact O-NE 2.95Å; W68-R76 PolarHBondContact O-NH2 2.68Å; N73-R76 HydrophobicContact CB-CB 4.32Å; N73-R76 HydrophobicContact CB-CG 4.04Å; N73-R76 WeakPolarHBondContact O-CB 3.39Å; N73-R76 PolarHBondContact O-N 2.64Å; R76-L83 WeakPolarHBondContact CG-O 3.45Å; R76-H84 PolarHBondContact NH1-O 2.96Å
77K86.6Confident87.5Confident128 Ų12871.6 Ų71.656%0.55734%0.339SS*.Hα-helixtrans-82.4-20.1-178.8-63.8-168.6113.5164.80113.6N72 N73 E74 D79N72-K77 PolarHBondContact OD1-NZ 2.75Å; N73-K77 PolarHBondContact O-N 3.11Å; N73-K77 VanDerWaalsContact O-N 3.11Å; E74-K77 PolarHBondContact O-N 3.41Å; K77-D79 PolarHBondContact O-N 2.82Å; K77-D79 VanDerWaalsContact O-N 3.1Å
78Y86.3Confident87.7Confident45 Ų4568.8 Ų68.818%0.17632%0.321CS..  trans-71.9109.3-177.1-171.2-123.6000111.2L3 L7 E74 K80 L81 R82 W92L3-Y78 HydrophobicContact CD1-CD1 3.92Å; L3-Y78 HydrophobicContact CD1-CE1 4.22Å; L3-Y78 HydrophobicContact CD1-CG 4.05Å; L3-Y78 HydrophobicContact CD2-CD1 4.5Å; L3-Y78 HydrophobicContact CD2-CD2 3.75Å; L3-Y78 HydrophobicContact CD2-CE2 4.4Å; L3-Y78 HydrophobicContact CD2-CG 3.81Å; L7-Y78 HydrophobicContact CD2-CE1 4.24Å; L7-Y78 WeakPolarHBondContact CD2-OH 3.46Å; E74-Y78 WeakPolarHBondContact O-CB 3.3Å; E74-Y78 PolarHBondContact O-N 3.24Å; Y78-K80 HydrophobicContact CD1-CB 4.13Å; Y78-K80 HydrophobicContact CE1-CB 3.67Å; Y78-K80 HydrophobicContact CE1-CD 4.36Å; Y78-K80 HydrophobicContact CE1-CG 4.25Å; Y78-K80 PolarHBondContact O-N 3.09Å; Y78-K80 VanDerWaalsContact O-N 3.08Å; Y78-L81 HydrophobicContact CD1-CB 4Å; Y78-L81 HydrophobicContact CD1-CD1 3.73Å; Y78-L81 HydrophobicContact CD1-CG 3.66Å; Y78-L81 HydrophobicContact CE1-CD1 4.28Å; Y78-L81 HydrophobicContact CE1-CG 4.14Å; Y78-L81 PolarHBondContact O-N 3.37Å; Y78-R82 PolarHBondContact O-N 3.36Å; Y78-W92 HydrophobicContact CE1-CH2 4.28Å
79D80.3Confident88Confident115 Ų11568 Ų6862%0.61532%0.319SS*.THydrogen-bonded Turntrans-57.2-28.3-171-89.9-44.1000114.9K77 R82K77-D79 PolarHBondContact O-N 2.82Å; K77-D79 VanDerWaalsContact O-N 3.1Å; D79-R82 IonicContact OD1-CZ 3.11Å; D79-R82 IonicContact OD1-NE 3.57Å; D79-R82 PolarHBondContact OD1-NE 2.65Å; D79-R82 IonicContact OD1-NH2 2.65Å; D79-R82 PolarHBondContact OD1-NH2 3.08Å
80K79Confident88.3Confident170 Ų17062.5 Ų62.574%0.73930%0.295SS*.THydrogen-bonded Turntrans-78.9-19.2179.4-59.3-171.6-173.6171.90113.8Y78Y78-K80 HydrophobicContact CD1-CB 4.13Å; Y78-K80 HydrophobicContact CE1-CB 3.67Å; Y78-K80 HydrophobicContact CE1-CD 4.36Å; Y78-K80 HydrophobicContact CE1-CG 4.25Å; Y78-K80 PolarHBondContact O-N 3.09Å; Y78-K80 VanDerWaalsContact O-N 3.08Å
81L82.8Confident88.6Confident27 Ų2760 Ų6014%0.14128%0.281CS..THydrogen-bonded Turntrans-108.7-46.2-179.2-72.7175.4000112.2L6 F22 Y75 Y78 L83 I90 W92L6-L81 HydrophobicContact CD2-CD1 4.3Å; F22-L81 HydrophobicContact CE1-CD1 3.91Å; F22-L81 HydrophobicContact CE2-CD1 4.35Å; F22-L81 HydrophobicContact CE2-CD2 4.1Å; F22-L81 HydrophobicContact CZ-CD1 3.44Å; F22-L81 VanDerWaalsContact CZ-CD1 3.44Å; F22-L81 HydrophobicContact CZ-CD2 3.94Å; F22-L81 HydrophobicContact CZ-CG 4.33Å; Y75-L81 HydrophobicContact CD1-CD1 4.32Å; Y78-L81 HydrophobicContact CD1-CB 4Å; Y78-L81 HydrophobicContact CD1-CD1 3.73Å; Y78-L81 HydrophobicContact CD1-CG 3.66Å; Y78-L81 HydrophobicContact CE1-CD1 4.28Å; Y78-L81 HydrophobicContact CE1-CG 4.14Å; Y78-L81 PolarHBondContact O-N 3.37Å; L81-L83 VanDerWaalsContact C-N 3.25Å; L81-L83 HydrophobicContact CB-CD1 4.48Å; L81-L83 PolarHBondContact O-N 2.88Å; L81-I90 HydrophobicContact CD2-CD1 3.26Å; L81-W92 HydrophobicContact CD1-CZ3 4.22Å; L81-W92 HydrophobicContact CD2-CE3 4.4Å; L81-W92 HydrophobicContact CD2-CZ3 3.81Å; L81-W92 HydrophobicContact CG-CZ3 4.26Å
82R77Confident88.9Confident146 Ų14658.1 Ų58.155%0.55126%0.261SS*.  trans4254.7-172.9-66.4-179.6179171.62.2111.5Y78 D79 H84Y78-R82 PolarHBondContact O-N 3.36Å; D79-R82 IonicContact OD1-CZ 3.11Å; D79-R82 IonicContact OD1-NE 3.57Å; D79-R82 PolarHBondContact OD1-NE 2.65Å; D79-R82 IonicContact OD1-NH2 2.65Å; D79-R82 PolarHBondContact OD1-NH2 3.08Å; R82-H84 PolarHBondContact O-CD2 3.37Å; R82-H84 PolarHBondContact O-N 2.95Å; R82-H84 VanDerWaalsContact O-N 3.08Å; R82-H84 PolarHBondContact O-NE2 2.72Å
83L87Confident89.1Confident5 Ų557 Ų573%0.02627%0.274CS..  trans-69.4111.2-173.1-139.8103.5000109.7F22 W68 Y75 R76 L81 F85 V86 T88F22-L83 HydrophobicContact CB-CD1 4.17Å; F22-L83 HydrophobicContact CB-CD2 3.52Å; F22-L83 HydrophobicContact CD1-CD1 3.96Å; F22-L83 HydrophobicContact CD1-CD2 4.05Å; F22-L83 HydrophobicContact CD2-CD1 3.35Å; F22-L83 HydrophobicContact CD2-CD2 4.31Å; F22-L83 HydrophobicContact CD2-CG 4.48Å; F22-L83 HydrophobicContact CE1-CD1 4.17Å; F22-L83 HydrophobicContact CE2-CD1 3.59Å; F22-L83 HydrophobicContact CG-CD1 3.54Å; F22-L83 HydrophobicContact CG-CD2 3.7Å; F22-L83 HydrophobicContact CG-CG 4.3Å; F22-L83 HydrophobicContact CZ-CD1 4Å; W68-L83 HydrophobicContact CH2-CB 4.06Å; W68-L83 HydrophobicContact CH2-CD2 3.57Å; W68-L83 HydrophobicContact CH2-CG 4.28Å; W68-L83 WeakPolarHBondContact CH2-O 3.22Å; W68-L83 HydrophobicContact CZ3-CD2 3.95Å; Y75-L83 PolarHBondContact O-N 3.13Å; R76-L83 WeakPolarHBondContact CG-O 3.45Å; L81-L83 VanDerWaalsContact C-N 3.25Å; L81-L83 HydrophobicContact CB-CD1 4.48Å; L81-L83 PolarHBondContact O-N 2.88Å; L83-F85 WeakPolarHBondContact CD2-O 3.42Å; L83-V86 HydrophobicContact CD2-CG1 4.08Å; L83-T88 HydrophobicContact CD1-CG2 4.14Å
84H86.2Confident89.3Confident111 Ų11159.7 Ų59.751%0.51429%0.29SS..  trans-97.3-26.8-178-69.2-67.4000113.3R76 R82R76-H84 PolarHBondContact NH1-O 2.96Å; R82-H84 PolarHBondContact O-CD2 3.37Å; R82-H84 PolarHBondContact O-N 2.95Å; R82-H84 VanDerWaalsContact O-N 3.08Å; R82-H84 PolarHBondContact O-NE2 2.72Å
85F90.3Very high89.4Confident128 Ų12866.3 Ų66.356%0.56132%0.321SS*.SBendtrans-129.5158.3-171.9-53-78.5000110.8L83 T88L83-F85 WeakPolarHBondContact CD2-O 3.42Å; F85-T88 PolarHBondContact O-OG1 3.35Å
86V93.6Very high89.6Confident13 Ų1370.1 Ų70.18%0.07934%0.339CS..SBendtrans-131.9143161.3-73.60000108A24 W33 C34 V62 W68 L83A24-V86 HydrophobicContact CB-CG2 4.19Å; W33-V86 HydrophobicContact CH2-CG2 3.69Å; W33-V86 HydrophobicContact CZ2-CG2 4.45Å; W33-V86 HydrophobicContact CZ3-CG2 4.29Å; C34-V86 PolarHBondContact SG-O 2.99Å; C34-V86 VanDerWaalsContact SG-O 3.36Å; V62-V86 HydrophobicContact CG1-CG1 4.17Å; V62-V86 HydrophobicContact CG2-CG1 3.82Å; W68-V86 HydrophobicContact CD2-CG1 4.29Å; W68-V86 HydrophobicContact CD2-CG2 4.42Å; W68-V86 HydrophobicContact CE3-CG1 4.34Å; W68-V86 HydrophobicContact CH2-CG1 3.98Å; W68-V86 HydrophobicContact CZ2-CG1 3.87Å; W68-V86 HydrophobicContact CZ2-CG2 4.41Å; W68-V86 HydrophobicContact CZ3-CG1 4.19Å; L83-V86 HydrophobicContact CD2-CG1 4.08Å
87P97Very high90Very high0 Ų071.8 Ų71.80%035%0.349CS..SBendcis-66.9154.5-6.727.6-33.9000113.3Y21 F22 H36 A40 G100 C103Y21-P87 HydrophobicContact CE2-CB 3.57Å; F22-P87 WeakPolarHBondContact O-CA 3.19Å; H36-P87 HydrophobicContact CB-CG 3.89Å; A40-P87 HydrophobicContact CB-CB 4.25Å; A40-P87 HydrophobicContact CB-CG 3.96Å; P87-G100 WeakPolarHBondContact CG-O 3.45Å; P87-G100 PolarHBondContact O-N 3.11Å; P87-C103 HydrophobicContact CB-CB 4.02Å; P87-C103 HydrophobicContact CG-CB 3.78Å
88T96.7Very high90.4Very high1 Ų166.4 Ų66.41%0.00633%0.327CS..EExtended strand (participates in β ladder)trans-137.8129.9166.6-66.50000109.1F22 L83 F85 I90 L98 N99F22-T88 PolarHBondContact N-O 3.36Å; F22-T88 PolarHBondContact O-N 3.08Å; L83-T88 HydrophobicContact CD1-CG2 4.14Å; F85-T88 PolarHBondContact O-OG1 3.35Å; T88-I90 HydrophobicContact CG2-CG2 3.7Å; T88-L98 CarbonylContact C-O 3.54Å; T88-L98 VanDerWaalsContact CA-O 3.31Å; T88-L98 WeakPolarHBondContact CA-O 3.35Å; T88-N99 VanDerWaalsContact CG2-OD1 3.24Å; T88-N99 WeakPolarHBondContact CG2-OD1 3.23Å; T88-N99 PolarHBondContact OG1-OD1 2.95Å
89L97.3Very high90.9Very high0 Ų066.2 Ų66.20%033%0.329CS..EExtended strand (participates in β ladder)trans-112.8126.7173.3177.365.9000108.5F19 V20 L57 Q97 L98 V109 L112 L113F19-L89 HydrophobicContact CB-CD1 4.47Å; V20-L89 WeakPolarHBondContact O-CA 3.24Å; L57-L89 HydrophobicContact CD1-CD1 3.82Å; L89-Q97 CarbonylContact O-C 3.59Å; L89-Q97 WeakPolarHBondContact O-CA 3.22Å; L89-L98 HydrophobicContact CB-CB 4.46Å; L89-L98 HydrophobicContact CD2-CD1 4.43Å; L89-L98 PolarHBondContact N-O 3.47Å; L89-L98 PolarHBondContact O-N 2.88Å; L89-V109 HydrophobicContact CD2-CG1 4.07Å; L89-V109 HydrophobicContact CD2-CG2 4.44Å; L89-L112 HydrophobicContact CB-CD2 4.42Å; L89-L112 HydrophobicContact CD2-CD2 3.88Å; L89-L112 HydrophobicContact CG-CD2 3.78Å; L89-L113 HydrophobicContact CD1-CD2 4.45Å; L89-L113 HydrophobicContact CD2-CD2 4.2Å; L89-L113 HydrophobicContact CD2-CG 4.48Å
90I95.4Very high91.5Very high17 Ų1761.1 Ų61.19%0.08730%0.303CS..EExtended strand (participates in β ladder)trans-125.4149.4-179.967.4172.8000111.4F19 V20 F22 L81 T88 W92 Q97F19-I90 CarbonylContact C-O 3.49Å; F19-I90 VanDerWaalsContact CA-O 3.24Å; F19-I90 WeakPolarHBondContact CA-O 3.49Å; V20-I90 HydrophobicContact CB-CD1 4.11Å; V20-I90 HydrophobicContact CB-CG1 3.76Å; V20-I90 HydrophobicContact CG2-CD1 4.47Å; V20-I90 HydrophobicContact CG2-CG1 4.37Å; V20-I90 PolarHBondContact N-O 3.3Å; V20-I90 PolarHBondContact O-N 3.13Å; F22-I90 HydrophobicContact CE2-CD1 3.69Å; F22-I90 HydrophobicContact CE2-CG1 4.01Å; F22-I90 HydrophobicContact CZ-CD1 4.35Å; L81-I90 HydrophobicContact CD2-CD1 3.26Å; T88-I90 HydrophobicContact CG2-CG2 3.7Å; I90-W92 HydrophobicContact CD1-CE3 3.77Å; I90-W92 HydrophobicContact CD1-CZ3 4.23Å; I90-Q97 HydrophobicContact CB-CB 4.5Å; I90-Q97 HydrophobicContact CG2-CB 3.79Å
91K95.6Very high92.2Very high21 Ų2156.6 Ų56.69%0.09129%0.291CS..EExtended strand (participates in β ladder)trans-91109.9159-178.2172179.8166.80108.3F19 T94 Q96 L112 S115F19-K91 HydrophobicContact CD1-CB 3.88Å; F19-K91 HydrophobicContact CD1-CG 4.17Å; F19-K91 HydrophobicContact CE1-CB 3.76Å; F19-K91 HydrophobicContact CE1-CD 3.86Å; F19-K91 HydrophobicContact CE1-CG 3.76Å; F19-K91 HydrophobicContact CZ-CD 4.26Å; F19-K91 HydrophobicContact CZ-CG 4.41Å; K91-T94 WeakPolarHBondContact CB-OG1 3.46Å; K91-T94 HydrophobicContact CD-CG2 4.12Å; K91-T94 HydrophobicContact CG-CG2 3.95Å; K91-T94 PolarHBondContact O-N 2.64Å; K91-T94 VanDerWaalsContact O-N 3.15Å; K91-T94 PolarHBondContact O-OG1 3.01Å; K91-Q96 HydrophobicContact CB-CB 4.31Å; K91-Q96 PolarHBondContact N-O 2.88Å; K91-L112 HydrophobicContact CB-CD1 4.15Å; K91-S115 WeakPolarHBondContact CD-OG 3.39Å; K91-S115 PolarHBondContact NZ-O 2.78Å; K91-S115 PolarHBondContact NZ-OXT 3.49Å
92W94.5Very high92.9Very high61 Ų6159 Ų5923%0.23130%0.302CS..THydrogen-bonded Turntrans-58.8138.1-172.9-171.6-93.5000111.6L6 L7 V10 I18 V20 Y78 L81 I90 T94L6-W92 HydrophobicContact CD2-CZ3 4.33Å; L7-W92 HydrophobicContact CD2-CH2 3.64Å; L7-W92 HydrophobicContact CD2-CZ2 3.74Å; V10-W92 HydrophobicContact CG1-CD2 4.22Å; V10-W92 HydrophobicContact CG1-CG 4.3Å; V10-W92 HydrophobicContact CG1-CZ2 4.02Å; V10-W92 HydrophobicContact CG2-CD2 3.91Å; V10-W92 HydrophobicContact CG2-CE3 4.15Å; V10-W92 HydrophobicContact CG2-CG 4.37Å; V10-W92 HydrophobicContact CG2-CH2 4.34Å; V10-W92 HydrophobicContact CG2-CZ2 4.12Å; V10-W92 HydrophobicContact CG2-CZ3 4.34Å; I18-W92 HydrophobicContact CB-CB 3.9Å; I18-W92 HydrophobicContact CG2-CB 3.92Å; I18-W92 HydrophobicContact CG2-CG 4.45Å; I18-W92 VanDerWaalsContact O-CB 3.3Å; I18-W92 WeakPolarHBondContact O-CB 3.29Å; I18-W92 PolarHBondContact O-N 2.99Å; V20-W92 HydrophobicContact CG2-CB 4.48Å; V20-W92 HydrophobicContact CG2-CD2 4.48Å; V20-W92 HydrophobicContact CG2-CE3 3.71Å; V20-W92 HydrophobicContact CG2-CZ3 4.37Å; Y78-W92 HydrophobicContact CE1-CH2 4.28Å; L81-W92 HydrophobicContact CD1-CZ3 4.22Å; L81-W92 HydrophobicContact CD2-CE3 4.4Å; L81-W92 HydrophobicContact CD2-CZ3 3.81Å; L81-W92 HydrophobicContact CG-CZ3 4.26Å; I90-W92 HydrophobicContact CD1-CE3 3.77Å; I90-W92 HydrophobicContact CD1-CZ3 4.23Å; W92-T94 VanDerWaalsContact C-N 3.26Å; W92-T94 PolarHBondContact O-N 3.09Å
93G92Very high93.8Very high79 Ų7952 Ų5281%0.81428%0.276SS*.THydrogen-bonded Turntrans77.76.1-177.200000114.8
94T92.6Very high94.3Very high64 Ų6453.1 Ų53.139%0.39329%0.288SS..SBendtrans-127.9172.3176.779.70000111.3K91 W92 Q96K91-T94 WeakPolarHBondContact CB-OG1 3.46Å; K91-T94 HydrophobicContact CD-CG2 4.12Å; K91-T94 HydrophobicContact CG-CG2 3.95Å; K91-T94 PolarHBondContact O-N 2.64Å; K91-T94 VanDerWaalsContact O-N 3.15Å; K91-T94 PolarHBondContact O-OG1 3.01Å; W92-T94 VanDerWaalsContact C-N 3.26Å; W92-T94 PolarHBondContact O-N 3.09Å; T94-Q96 VanDerWaalsContact C-N 3.3Å; T94-Q96 PolarHBondContact OG1-N 3.37Å; T94-Q96 VanDerWaalsContact OG1-N 3.15Å
95E90.9Very high94.8Very high191 Ų19153 Ų5389%0.89329%0.286SS*.SBendtrans-84.9-2.6172.4-59.8-168.7135.700113.3Q97E95-Q97 PolarHBondContact O-N 3.13Å
96Q93.8Very high95.1Very high83 Ų8351.4 Ų51.439%0.38828%0.276SS..  trans-75.9121.5-175.1-56.8-172.963.300111.2K91 T94 L112 S115K91-Q96 HydrophobicContact CB-CB 4.31Å; K91-Q96 PolarHBondContact N-O 2.88Å; T94-Q96 VanDerWaalsContact C-N 3.3Å; T94-Q96 PolarHBondContact OG1-N 3.37Å; T94-Q96 VanDerWaalsContact OG1-N 3.15Å; Q96-L112 HydrophobicContact CB-CD1 3.5Å; Q96-L112 VanDerWaalsContact CB-CD1 3.5Å; Q96-L112 HydrophobicContact CG-CD1 4.47Å; Q96-S115 PolarHBondContact OE1-OG 3.43Å
97Q94.8Very high95.3Very high102 Ų10255.6 Ų55.648%0.47730%0.298SS..EExtended strand (participates in β ladder)trans-152.6152.6-178.860.2179.1-45.500112.5L89 I90 E95 N99L89-Q97 CarbonylContact O-C 3.59Å; L89-Q97 WeakPolarHBondContact O-CA 3.22Å; I90-Q97 HydrophobicContact CB-CB 4.5Å; I90-Q97 HydrophobicContact CG2-CB 3.79Å; E95-Q97 PolarHBondContact O-N 3.13Å; Q97-N99 PolarHBondContact OE1-ND2 3.37Å
98L96.3Very high95.3Very high16 Ų1657.6 Ų57.68%0.08431%0.309CS..EExtended strand (participates in β ladder)trans-119.7138.5168.5-59.6176.7000109T88 L89 Q102 C103 L108 V109 L112T88-L98 CarbonylContact C-O 3.54Å; T88-L98 VanDerWaalsContact CA-O 3.31Å; T88-L98 WeakPolarHBondContact CA-O 3.35Å; L89-L98 HydrophobicContact CB-CB 4.46Å; L89-L98 HydrophobicContact CD2-CD1 4.43Å; L89-L98 PolarHBondContact N-O 3.47Å; L89-L98 PolarHBondContact O-N 2.88Å; L98-Q102 HydrophobicContact CB-CB 3.91Å; L98-Q102 HydrophobicContact CD2-CB 4.12Å; L98-Q102 HydrophobicContact CG-CB 4.5Å; L98-C103 PolarHBondContact O-SG 2.98Å; L98-L108 HydrophobicContact CD1-CB 3.83Å; L98-L108 HydrophobicContact CD2-CB 3.98Å; L98-L108 HydrophobicContact CD2-CD1 4.29Å; L98-V109 HydrophobicContact CD1-CG2 3.97Å; L98-L112 HydrophobicContact CD1-CB 4.32Å; L98-L112 HydrophobicContact CD1-CD2 4.15Å; L98-L112 HydrophobicContact CG-CD2 3.93Å
99N95.1Very high95.3Very high41 Ų4157.6 Ų57.622%0.21931%0.308CS..EExtended strand (participates in β ladder)trans-124.6139.9-176.5-72.3-59.6000112.1T88 Q97 Q102T88-N99 VanDerWaalsContact CG2-OD1 3.24Å; T88-N99 WeakPolarHBondContact CG2-OD1 3.23Å; T88-N99 PolarHBondContact OG1-OD1 2.95Å; Q97-N99 PolarHBondContact OE1-ND2 3.37Å; N99-Q102 WeakPolarHBondContact O-CB 3.21Å; N99-Q102 PolarHBondContact O-N 3.08Å
100G93.3Very high95.2Very high7 Ų759.8 Ų59.87%0.07232%0.319CS..G310 helixtrans53.4-118.2170.400000112.3P87 Q102 C103P87-G100 WeakPolarHBondContact CG-O 3.45Å; P87-G100 PolarHBondContact O-N 3.11Å; G100-Q102 PolarHBondContact O-N 2.6Å; G100-Q102 VanDerWaalsContact O-N 3.12Å; G100-C103 WeakPolarHBondContact O-CB 3.49Å; G100-C103 PolarHBondContact O-N 3.49Å; G100-C103 VanDerWaalsContact O-N 3.13Å
101P94.7Very high95.2Very high76 Ų7665.4 Ų65.449%0.49435%0.346SS..G310 helixtrans-58-25.6-179.8-22.431.3000114.7C103 G104P101-C103 PolarHBondContact O-N 2.95Å; P101-G104 PolarHBondContact O-N 2.83Å; P101-G104 VanDerWaalsContact O-N 3.15Å
102Q96.4Very high95.3Very high77 Ų7764.8 Ų64.836%0.3634%0.344SS..G310 helixtrans-64.7-30.9179.6-64176.1-5500112L98 N99 G100 G104 K105 L108L98-Q102 HydrophobicContact CB-CB 3.91Å; L98-Q102 HydrophobicContact CD2-CB 4.12Å; L98-Q102 HydrophobicContact CG-CB 4.5Å; N99-Q102 WeakPolarHBondContact O-CB 3.21Å; N99-Q102 PolarHBondContact O-N 3.08Å; G100-Q102 PolarHBondContact O-N 2.6Å; G100-Q102 VanDerWaalsContact O-N 3.12Å; Q102-G104 PolarHBondContact O-N 3.35Å; Q102-K105 WeakPolarHBondContact O-CB 3.2Å; Q102-K105 PolarHBondContact O-N 3.13Å; Q102-L108 HydrophobicContact CB-CD1 4.03Å; Q102-L108 HydrophobicContact CG-CD1 4.16Å
103C97.2Very high95.3Very high0 Ų062.2 Ų62.20%033%0.334CS..G310 helixtrans-68.4-18177.4-61.70000113A40 I44 P87 L98 G100 P101 V109A40-C103 HydrophobicContact CB-CB 3.54Å; A40-C103 WeakPolarHBondContact CB-O 3.23Å; I44-C103 HydrophobicContact CD1-CB 4.22Å; P87-C103 HydrophobicContact CB-CB 4.02Å; P87-C103 HydrophobicContact CG-CB 3.78Å; L98-C103 PolarHBondContact O-SG 2.98Å; G100-C103 WeakPolarHBondContact O-CB 3.49Å; G100-C103 PolarHBondContact O-N 3.49Å; G100-C103 VanDerWaalsContact O-N 3.13Å; P101-C103 PolarHBondContact O-N 2.95Å; C103-V109 WeakPolarHBondContact O-CG2 3.38Å
104G95.9Very high95.2Very high27 Ų2764.6 Ų64.628%0.27832%0.324SS..G310 helixtrans-86.4-3.7172.100000114P101 Q102P101-G104 PolarHBondContact O-N 2.83Å; P101-G104 VanDerWaalsContact O-N 3.15Å; Q102-G104 PolarHBondContact O-N 3.35Å
105K97.3Very high94.7Very high109 Ų10964.9 Ų64.947%0.47433%0.329SS..  trans-96.8105.1-178.7-65.2-174.9178.1-175.30110.2Q102 D107 L108 V109Q102-K105 WeakPolarHBondContact O-CB 3.2Å; Q102-K105 PolarHBondContact O-N 3.13Å; K105-D107 VanDerWaalsContact C-N 3.31Å; K105-D107 WeakPolarHBondContact CB-OD1 3.1Å; K105-D107 PolarHBondContact O-N 3.15Å; K105-L108 HydrophobicContact CB-CB 4.23Å; K105-L108 HydrophobicContact CB-CD1 4.01Å; K105-L108 HydrophobicContact CB-CG 4.02Å; K105-L108 HydrophobicContact CD-CD1 3.72Å; K105-L108 HydrophobicContact CD-CG 4.37Å; K105-L108 HydrophobicContact CG-CD1 4.47Å; K105-L108 PolarHBondContact O-N 3.19Å; K105-L108 VanDerWaalsContact O-N 3.13Å; K105-V109 WeakPolarHBondContact O-CG2 3.4Å; K105-V109 PolarHBondContact O-N 3.39Å
106R97Very high94.9Very high94 Ų9458.6 Ų58.636%0.35530%0.301SS..Hα-helixtrans-52.6-45.8-175.5173.4175-71.3-85.44.5113.4V43 D46 L108 V109 E110V43-R106 HydrophobicContact CG1-CB 3.97Å; D46-R106 IonicContact OD2-CZ 2.78Å; D46-R106 IonicContact OD2-NH1 3.62Å; D46-R106 PolarHBondContact OD2-NH1 3.26Å; D46-R106 IonicContact OD2-NH2 2.99Å; D46-R106 PolarHBondContact OD2-NH2 3.19Å; R106-L108 VanDerWaalsContact C-N 3.33Å; R106-L108 PolarHBondContact O-N 2.91Å; R106-V109 PolarHBondContact O-N 3.36Å; R106-E110 HydrophobicContact CG-CG 4.15Å; R106-E110 IonicContact NH1-OE1 3.01Å; R106-E110 PolarHBondContact NH1-OE1 3.32Å; R106-E110 WeakPolarHBondContact O-CB 3.49Å; R106-E110 WeakPolarHBondContact O-CG 3.37Å; R106-E110 PolarHBondContact O-N 3.26Å
107D97Very high94.9Very high102 Ų10257.3 Ų57.355%0.54530%0.296SS..Hα-helixtrans-57.8-43.9179.457-46.3000112.3K105 M111K105-D107 VanDerWaalsContact C-N 3.31Å; K105-D107 WeakPolarHBondContact CB-OD1 3.1Å; K105-D107 PolarHBondContact O-N 3.15Å; D107-M111 VanDerWaalsContact O-CB 3.3Å; D107-M111 WeakPolarHBondContact O-CB 3.38Å; D107-M111 PolarHBondContact O-N 3.03Å
108L97.3Very high94.9Very high42 Ų4254.8 Ų54.822%0.2229%0.286CS..Hα-helixtrans-69.4-41.1177-61.1-175000111.8L98 Q102 K105 R106 M111 L112L98-L108 HydrophobicContact CD1-CB 3.83Å; L98-L108 HydrophobicContact CD2-CB 3.98Å; L98-L108 HydrophobicContact CD2-CD1 4.29Å; Q102-L108 HydrophobicContact CB-CD1 4.03Å; Q102-L108 HydrophobicContact CG-CD1 4.16Å; K105-L108 HydrophobicContact CB-CB 4.23Å; K105-L108 HydrophobicContact CB-CD1 4.01Å; K105-L108 HydrophobicContact CB-CG 4.02Å; K105-L108 HydrophobicContact CD-CD1 3.72Å; K105-L108 HydrophobicContact CD-CG 4.37Å; K105-L108 HydrophobicContact CG-CD1 4.47Å; K105-L108 PolarHBondContact O-N 3.19Å; K105-L108 VanDerWaalsContact O-N 3.13Å; R106-L108 VanDerWaalsContact C-N 3.33Å; R106-L108 PolarHBondContact O-N 2.91Å; L108-M111 PolarHBondContact O-N 2.93Å; L108-L112 PolarHBondContact O-N 2.85Å
109V97.4Very high94.9Very high0 Ų057.1 Ų57.10%030%0.298CS..Hα-helixtrans-64.6-47.3178.8174.50000110.7V43 I44 C47 L89 L98 C103 K105 R106 M111 L112 L113V43-V109 HydrophobicContact CG1-CB 4.32Å; V43-V109 HydrophobicContact CG1-CG2 4.16Å; I44-V109 HydrophobicContact CG1-CG1 4.07Å; I44-V109 HydrophobicContact CG1-CG2 4.27Å; C47-V109 HydrophobicContact CB-CG1 3.73Å; L89-V109 HydrophobicContact CD2-CG1 4.07Å; L89-V109 HydrophobicContact CD2-CG2 4.44Å; L98-V109 HydrophobicContact CD1-CG2 3.97Å; C103-V109 WeakPolarHBondContact O-CG2 3.38Å; K105-V109 WeakPolarHBondContact O-CG2 3.4Å; K105-V109 PolarHBondContact O-N 3.39Å; R106-V109 PolarHBondContact O-N 3.36Å; V109-M111 VanDerWaalsContact C-N 3.33Å; V109-M111 PolarHBondContact O-N 3.24Å; V109-L112 PolarHBondContact O-N 2.91Å; V109-L113 HydrophobicContact CG1-CD1 3.83Å; V109-L113 HydrophobicContact CG1-CG 4.23Å; V109-L113 WeakPolarHBondContact O-CB 2.86Å; V109-L113 VanDerWaalsContact O-CG 3.31Å; V109-L113 WeakPolarHBondContact O-CG 3.32Å; V109-L113 PolarHBondContact O-N 3.48Å
110E95.8Very high94.8Very high46 Ų4658.1 Ų58.122%0.21530%0.303CS..Hα-helixtrans-60.7-43.3176.6-72.3-177.4155.400111C47 K50 R106 L112 L113 Q114C47-E110 HydrophobicContact CB-CG 4.17Å; C47-E110 VanDerWaalsContact SG-CG 3.53Å; K50-E110 IonicContact NZ-OE1 3.35Å; K50-E110 PolarHBondContact NZ-OE1 3.13Å; R106-E110 HydrophobicContact CG-CG 4.15Å; R106-E110 IonicContact NH1-OE1 3.01Å; R106-E110 PolarHBondContact NH1-OE1 3.32Å; R106-E110 WeakPolarHBondContact O-CB 3.49Å; R106-E110 WeakPolarHBondContact O-CG 3.37Å; R106-E110 PolarHBondContact O-N 3.26Å; E110-L112 PolarHBondContact O-N 2.76Å; E110-L113 PolarHBondContact O-N 3.1Å; E110-Q114 WeakPolarHBondContact O-CB 3.12Å; E110-Q114 VanDerWaalsContact O-CG 3.27Å; E110-Q114 WeakPolarHBondContact O-CG 3.05Å; E110-Q114 PolarHBondContact O-N 2.77Å
111M95.3Very high94.9Very high135 Ų13561.5 Ų61.567%0.66532%0.318SS*.Hα-helixtrans-59.4-44.6176.4-176.6-177.3-63.200112.3D107 L108 V109 S115D107-M111 VanDerWaalsContact O-CB 3.3Å; D107-M111 WeakPolarHBondContact O-CB 3.38Å; D107-M111 PolarHBondContact O-N 3.03Å; L108-M111 PolarHBondContact O-N 2.93Å; V109-M111 VanDerWaalsContact C-N 3.33Å; V109-M111 PolarHBondContact O-N 3.24Å; M111-S115 PolarHBondContact O-N 3.46Å
112L96.1Very high95Very high9 Ų960.4 Ų60.45%0.04731%0.306CS..Hα-helixtrans-67.3-45.8179-178.560.8000111.6F19 L89 K91 Q96 L98 L108 V109 E110 Q114 S115F19-L112 HydrophobicContact CE1-CG 4.46Å; F19-L112 VanDerWaalsContact CE1-O 3.22Å; F19-L112 WeakPolarHBondContact CE1-O 3.47Å; L89-L112 HydrophobicContact CB-CD2 4.42Å; L89-L112 HydrophobicContact CD2-CD2 3.88Å; L89-L112 HydrophobicContact CG-CD2 3.78Å; K91-L112 HydrophobicContact CB-CD1 4.15Å; Q96-L112 HydrophobicContact CB-CD1 3.5Å; Q96-L112 VanDerWaalsContact CB-CD1 3.5Å; Q96-L112 HydrophobicContact CG-CD1 4.47Å; L98-L112 HydrophobicContact CD1-CB 4.32Å; L98-L112 HydrophobicContact CD1-CD2 4.15Å; L98-L112 HydrophobicContact CG-CD2 3.93Å; L108-L112 PolarHBondContact O-N 2.85Å; V109-L112 PolarHBondContact O-N 2.91Å; E110-L112 PolarHBondContact O-N 2.76Å; L112-Q114 PolarHBondContact O-N 2.9Å; L112-S115 WeakPolarHBondContact O-CB 3.47Å; L112-S115 PolarHBondContact O-N 2.96Å; L112-S115 PolarHBondContact O-OG 3.17Å
113L95.2Very high94.9Very high6 Ų659.2 Ų59.23%0.03130%0.302CS..Hα-helixtrans-71.1-14.4-176.8-65.3-176.3000113.9F19 C47 L51 L89 V109 E110F19-L113 HydrophobicContact CB-CD2 3.89Å; F19-L113 HydrophobicContact CD1-CD2 3.61Å; F19-L113 HydrophobicContact CD2-CD2 3.91Å; F19-L113 HydrophobicContact CE1-CD2 4.06Å; F19-L113 HydrophobicContact CE2-CD2 4.34Å; F19-L113 HydrophobicContact CG-CD2 3.51Å; F19-L113 HydrophobicContact CZ-CD2 4.4Å; C47-L113 HydrophobicContact CB-CD1 3.8Å; L51-L113 HydrophobicContact CD2-CB 4.07Å; L51-L113 HydrophobicContact CD2-CD2 4.28Å; L89-L113 HydrophobicContact CD1-CD2 4.45Å; L89-L113 HydrophobicContact CD2-CD2 4.2Å; L89-L113 HydrophobicContact CD2-CG 4.48Å; V109-L113 HydrophobicContact CG1-CD1 3.83Å; V109-L113 HydrophobicContact CG1-CG 4.23Å; V109-L113 WeakPolarHBondContact O-CB 2.86Å; V109-L113 VanDerWaalsContact O-CG 3.31Å; V109-L113 WeakPolarHBondContact O-CG 3.32Å; V109-L113 PolarHBondContact O-N 3.48Å; E110-L113 PolarHBondContact O-N 3.1Å
114Q89Confident94.7Very high129 Ų12964.1 Ų64.160%0.60333%0.327SS*.THydrogen-bonded Turntrans-103.83.9176.2-65.6177.410.100113.6E110 L112E110-Q114 WeakPolarHBondContact O-CB 3.12Å; E110-Q114 VanDerWaalsContact O-CG 3.27Å; E110-Q114 WeakPolarHBondContact O-CG 3.05Å; E110-Q114 PolarHBondContact O-N 2.77Å; L112-Q114 PolarHBondContact O-N 2.9Å
115S82.7Confident94.5Very high70 Ų7067.5 Ų67.549%0.4933%0.331SS..  trans-80.20-179.870.90000114.4K91 Q96 M111 L112K91-S115 WeakPolarHBondContact CD-OG 3.39Å; K91-S115 PolarHBondContact NZ-O 2.78Å; K91-S115 PolarHBondContact NZ-OXT 3.49Å; Q96-S115 PolarHBondContact OE1-OG 3.43Å; M111-S115 PolarHBondContact O-N 3.46Å; L112-S115 WeakPolarHBondContact O-CB 3.47Å; L112-S115 PolarHBondContact O-N 2.96Å; L112-S115 PolarHBondContact O-OG 3.17Å

Retrieved 115 of 115 residues in 77.1 ms (Link to these results)

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