A0A077ZAN5_TRITR Loading...

Thioredoxin domain-containing protein 17

AlphaFold DB , UniProt , Accession A0A077ZAN5, 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
1M85.7Confident95.3Very high73 Ų7370.2 Ų70.236%0.3634%0.338SS..  0147.10-175.9179.7-75.200106.9E5 L6 E9 I58 R59 C60 E61 Y75M1-E5 WeakPolarHBondContact CA-OE2 3.36Å; M1-E5 HydrophobicContact CG-CB 3.76Å; M1-L6 HydrophobicContact CG-CB 4.42Å; M1-L6 HydrophobicContact SD-CB 3.8Å; M1-L6 HydrophobicContact SD-CD1 4.14Å; M1-E9 HydrophobicContact CE-CG 4.35Å; M1-I58 HydrophobicContact CE-CG2 4.15Å; M1-I58 HydrophobicContact SD-CG2 4.25Å; M1-R59 WeakPolarHBondContact CE-O 3.29Å; M1-C60 HydrophobicContact SD-CB 4.41Å; M1-E61 PolarHBondContact N-O 3.43Å; M1-E61 VanDerWaalsContact N-O 3.13Å; M1-Y75 PolarHBondContact O-OH 3.13Å
2R91.5Very high95.5Very high178 Ų17877.8 Ų77.867%0.67236%0.36SS*.  trans-91.9157.6172.4-65.9-178.2174.7-175.5-0.1110.7Q4 E5 L6 Y75R2-Q4 VanDerWaalsContact C-N 3.29Å; R2-Q4 PolarHBondContact O-N 3.08Å; R2-E5 HydrophobicContact CB-CG 4.24Å; R2-E5 PolarHBondContact N-OE2 3Å; R2-E5 WeakPolarHBondContact O-CB 3.37Å; R2-E5 PolarHBondContact O-N 3.34Å; R2-L6 PolarHBondContact O-N 2.81Å; R2-Y75 WeakPolarHBondContact CA-OH 3.25Å
3L94.3Very high95.7Very high18 Ų1873.8 Ų73.89%0.09434%0.343CS..Hα-helixtrans-56.8-41.1179.4179.262.9000113E5 L6 L7 E74 Y75 H78 L81L3-E5 VanDerWaalsContact C-N 3.3Å; L3-E5 PolarHBondContact O-N 3.17Å; L3-L6 HydrophobicContact CD1-CD2 4.47Å; L3-L6 WeakPolarHBondContact O-CB 3.49Å; L3-L6 PolarHBondContact O-N 3.41Å; L3-L7 HydrophobicContact CD1-CD1 4.44Å; L3-L7 HydrophobicContact CD1-CG 4.24Å; L3-L7 HydrophobicContact CG-CD1 4.18Å; L3-L7 HydrophobicContact CG-CG 4.39Å; L3-L7 VanDerWaalsContact O-CG 3.32Å; L3-L7 WeakPolarHBondContact O-CG 3.27Å; L3-L7 PolarHBondContact O-N 3.28Å; L3-E74 HydrophobicContact CB-CB 4.26Å; L3-E74 HydrophobicContact CB-CG 3.88Å; L3-E74 WeakPolarHBondContact CB-OE2 3.38Å; L3-E74 HydrophobicContact CD2-CB 4.08Å; L3-E74 PolarHBondContact N-OE1 3.2Å; L3-E74 PolarHBondContact N-OE2 2.96Å; L3-Y75 HydrophobicContact CB-CE1 4.14Å; L3-Y75 HydrophobicContact CD1-CD1 4.15Å; L3-Y75 HydrophobicContact CD1-CE1 4.08Å; L3-Y75 PolarHBondContact N-OH 3.03Å; L3-H78 HydrophobicContact CD2-CB 4.21Å; L3-L81 HydrophobicContact CD1-CD1 3.86Å
4Q94.9Very high95.7Very high133 Ų13374.1 Ų74.162%0.62136%0.364SS*.Hα-helixtrans-63.5-36.5178.4-69.3-63.7-22.500112.7R2 S8R2-Q4 VanDerWaalsContact C-N 3.29Å; R2-Q4 PolarHBondContact O-N 3.08Å; Q4-S8 WeakPolarHBondContact O-CB 3.18Å; Q4-S8 PolarHBondContact O-N 3.42Å; Q4-S8 PolarHBondContact O-OG 3.25Å
5E96.2Very high95.7Very high95 Ų9575.1 Ų75.144%0.44440%0.401SS..Hα-helixtrans-67.7-43.1175.3-64.2165.1179.300110.3M1 R2 L3 L7 S8 E9M1-E5 WeakPolarHBondContact CA-OE2 3.36Å; M1-E5 HydrophobicContact CG-CB 3.76Å; R2-E5 HydrophobicContact CB-CG 4.24Å; R2-E5 PolarHBondContact N-OE2 3Å; R2-E5 WeakPolarHBondContact O-CB 3.37Å; R2-E5 PolarHBondContact O-N 3.34Å; L3-E5 VanDerWaalsContact C-N 3.3Å; L3-E5 PolarHBondContact O-N 3.17Å; E5-L7 PolarHBondContact O-N 2.89Å; E5-S8 PolarHBondContact O-N 2.89Å; E5-E9 WeakPolarHBondContact O-CG 3.29Å; E5-E9 PolarHBondContact O-N 3.1Å
6L97.4Very high95.8Very high0 Ų076.4 Ų76.40%040%0.403CS..Hα-helixtrans-59-47.9175.2174.162000111.7M1 R2 L3 S8 E9 I10 I20 F22 I58 C60 Y75 L81M1-L6 HydrophobicContact CG-CB 4.42Å; M1-L6 HydrophobicContact SD-CB 3.8Å; M1-L6 HydrophobicContact SD-CD1 4.14Å; R2-L6 PolarHBondContact O-N 2.81Å; L3-L6 HydrophobicContact CD1-CD2 4.47Å; L3-L6 WeakPolarHBondContact O-CB 3.49Å; L3-L6 PolarHBondContact O-N 3.41Å; L6-S8 VanDerWaalsContact C-N 3.29Å; L6-S8 PolarHBondContact O-N 2.85Å; L6-E9 PolarHBondContact O-N 3.1Å; L6-I10 HydrophobicContact CD1-CD1 4.19Å; L6-I10 HydrophobicContact CD1-CG1 4.39Å; L6-I10 HydrophobicContact CG-CD1 4.03Å; L6-I10 VanDerWaalsContact O-CG1 3.3Å; L6-I10 WeakPolarHBondContact O-CG1 3.49Å; L6-I10 PolarHBondContact O-N 2.95Å; L6-I20 HydrophobicContact CD1-CD1 4.23Å; L6-I20 HydrophobicContact CD1-CG1 4.46Å; L6-I20 HydrophobicContact CD1-CG2 3.79Å; L6-I20 HydrophobicContact CD2-CG2 4.36Å; L6-F22 HydrophobicContact CD2-CE1 3.56Å; L6-F22 HydrophobicContact CD2-CZ 3.71Å; L6-I58 HydrophobicContact CD1-CG2 3.71Å; L6-C60 HydrophobicContact CD1-CB 4.39Å; L6-C60 HydrophobicContact CD2-CB 4.47Å; L6-Y75 HydrophobicContact CD2-CE1 4.07Å; L6-L81 HydrophobicContact CD2-CD1 4.16Å
7L96.6Very high95.9Very high40 Ų4075 Ų7521%0.20940%0.395CS..Hα-helixtrans-61.8-39.7177.8-65.8176.5000111.4L3 E5 E9 I10 D11 W92L3-L7 HydrophobicContact CD1-CD1 4.44Å; L3-L7 HydrophobicContact CD1-CG 4.24Å; L3-L7 HydrophobicContact CG-CD1 4.18Å; L3-L7 HydrophobicContact CG-CG 4.39Å; L3-L7 VanDerWaalsContact O-CG 3.32Å; L3-L7 WeakPolarHBondContact O-CG 3.27Å; L3-L7 PolarHBondContact O-N 3.28Å; E5-L7 PolarHBondContact O-N 2.89Å; L7-E9 PolarHBondContact O-N 3.18Å; L7-I10 HydrophobicContact CD2-CD1 4.29Å; L7-I10 WeakPolarHBondContact O-CB 3.36Å; L7-I10 PolarHBondContact O-N 3.17Å; L7-D11 PolarHBondContact O-N 3.13Å; L7-W92 HydrophobicContact CD2-CH2 4.48Å
8S97.8Very high96.1Very high57 Ų5771.4 Ų71.440%0.39938%0.376SS..Hα-helixtrans-67.4-33.7175.9-57.40000113.2Q4 E5 L6 R12Q4-S8 WeakPolarHBondContact O-CB 3.18Å; Q4-S8 PolarHBondContact O-N 3.42Å; Q4-S8 PolarHBondContact O-OG 3.25Å; E5-S8 PolarHBondContact O-N 2.89Å; L6-S8 VanDerWaalsContact C-N 3.29Å; L6-S8 PolarHBondContact O-N 2.85Å; S8-R12 WeakPolarHBondContact O-CB 3.46Å; S8-R12 WeakPolarHBondContact O-CG 3.4Å; S8-R12 PolarHBondContact O-N 3.33Å; S8-R12 VanDerWaalsContact O-N 3.1Å; S8-R12 PolarHBondContact O-NE 3.22Å
9E97.8Very high96.2Very high52 Ų5267.6 Ų67.624%0.24336%0.356CS..Hα-helixtrans-68.2-39.4172.2-75.8-67.5164.100111.6M1 E5 L6 L7 R12 N13 I58M1-E9 HydrophobicContact CE-CG 4.35Å; E5-E9 WeakPolarHBondContact O-CG 3.29Å; E5-E9 PolarHBondContact O-N 3.1Å; L6-E9 PolarHBondContact O-N 3.1Å; L7-E9 PolarHBondContact O-N 3.18Å; E9-R12 PolarHBondContact O-N 3.26Å; E9-R12 IonicContact OE1-CZ 2.71Å; E9-R12 IonicContact OE1-NH1 2.81Å; E9-R12 PolarHBondContact OE1-NH1 2.84Å; E9-R12 IonicContact OE1-NH2 3.13Å; E9-R12 PolarHBondContact OE1-NH2 3.41Å; E9-R12 IonicContact OE2-CZ 3.06Å; E9-R12 VanDerWaalsContact OE2-CZ 3.25Å; E9-R12 IonicContact OE2-NH1 3Å; E9-R12 PolarHBondContact OE2-NH1 2.67Å; E9-R12 IonicContact OE2-NH2 2.6Å; E9-R12 PolarHBondContact OE2-NH2 3.46Å; E9-N13 PolarHBondContact O-N 3.48Å; E9-N13 PolarHBondContact O-ND2 3.25Å; E9-I58 HydrophobicContact CB-CD1 3.9Å; E9-I58 HydrophobicContact CB-CG2 4.44Å
10I97.9Very high96.3Very high6 Ų664.3 Ų64.33%0.03134%0.338CS..Hα-helixtrans-60.7-49.6174.4-71.2164.5000110.1L6 L7 R12 N13 A14 I18 I20 I58 W92L6-I10 HydrophobicContact CD1-CD1 4.19Å; L6-I10 HydrophobicContact CD1-CG1 4.39Å; L6-I10 HydrophobicContact CG-CD1 4.03Å; L6-I10 VanDerWaalsContact O-CG1 3.3Å; L6-I10 WeakPolarHBondContact O-CG1 3.49Å; L6-I10 PolarHBondContact O-N 2.95Å; L7-I10 HydrophobicContact CD2-CD1 4.29Å; L7-I10 WeakPolarHBondContact O-CB 3.36Å; L7-I10 PolarHBondContact O-N 3.17Å; I10-R12 VanDerWaalsContact C-N 3.32Å; I10-R12 PolarHBondContact O-N 3.44Å; I10-N13 CarbonylContact O-C 3.57Å; I10-N13 PolarHBondContact O-N 3Å; I10-N13 VanDerWaalsContact O-N 3.1Å; I10-A14 PolarHBondContact O-N 3.19Å; I10-A14 VanDerWaalsContact O-N 3.17Å; I10-I18 HydrophobicContact CG1-CG2 4.41Å; I10-I18 HydrophobicContact CG2-CD1 4.08Å; I10-I18 WeakPolarHBondContact O-CD1 3.31Å; I10-I20 HydrophobicContact CD1-CD1 3.56Å; I10-I20 HydrophobicContact CG1-CD1 3.98Å; I10-I58 HydrophobicContact CG1-CD1 4.04Å; I10-W92 HydrophobicContact CD1-CD2 3.93Å; I10-W92 HydrophobicContact CD1-CE3 4.15Å; I10-W92 HydrophobicContact CD1-CG 4.46Å; I10-W92 HydrophobicContact CD1-CH2 4.18Å; I10-W92 HydrophobicContact CD1-CZ2 3.98Å; I10-W92 HydrophobicContact CD1-CZ3 4.28Å; I10-W92 HydrophobicContact CG2-CD2 4.42Å; I10-W92 HydrophobicContact CG2-CG 4.34Å; I10-W92 HydrophobicContact CG2-CZ2 4.26Å
11D97.8Very high96.4Very high120 Ų12061.2 Ų61.264%0.64232%0.323SS*.Hα-helixtrans-63.4-38.3-178.8-70.4-19.6000111.8L7 N13 A14L7-D11 PolarHBondContact O-N 3.13Å; D11-N13 PolarHBondContact O-N 2.65Å; D11-A14 VanDerWaalsContact O-CB 3.25Å; D11-A14 WeakPolarHBondContact O-CB 3.43Å; D11-A14 PolarHBondContact O-N 3.16Å
12R97.9Very high97.1Very high162 Ų16257.8 Ų57.861%0.61131%0.305SS*.Hα-helixtrans-64.4-27.2174.8-85.3-176-76.2148.4-15.2114S8 E9 I10S8-R12 WeakPolarHBondContact O-CB 3.46Å; S8-R12 WeakPolarHBondContact O-CG 3.4Å; S8-R12 PolarHBondContact O-N 3.33Å; S8-R12 VanDerWaalsContact O-N 3.1Å; S8-R12 PolarHBondContact O-NE 3.22Å; E9-R12 PolarHBondContact O-N 3.26Å; E9-R12 IonicContact OE1-CZ 2.71Å; E9-R12 IonicContact OE1-NH1 2.81Å; E9-R12 PolarHBondContact OE1-NH1 2.84Å; E9-R12 IonicContact OE1-NH2 3.13Å; E9-R12 PolarHBondContact OE1-NH2 3.41Å; E9-R12 IonicContact OE2-CZ 3.06Å; E9-R12 VanDerWaalsContact OE2-CZ 3.25Å; E9-R12 IonicContact OE2-NH1 3Å; E9-R12 PolarHBondContact OE2-NH1 2.67Å; E9-R12 IonicContact OE2-NH2 2.6Å; E9-R12 PolarHBondContact OE2-NH2 3.46Å; I10-R12 VanDerWaalsContact C-N 3.32Å; I10-R12 PolarHBondContact O-N 3.44Å
13N97.9Very high97.4Very high26 Ų2649.3 Ų49.314%0.13927%0.274CS..THydrogen-bonded Turntrans-101.416178.1-69.9-81.8000112.3E9 I10 D11 G15 K16 I18 V56E9-N13 PolarHBondContact O-N 3.48Å; E9-N13 PolarHBondContact O-ND2 3.25Å; I10-N13 CarbonylContact O-C 3.57Å; I10-N13 PolarHBondContact O-N 3Å; I10-N13 VanDerWaalsContact O-N 3.1Å; D11-N13 PolarHBondContact O-N 2.65Å; N13-G15 PolarHBondContact O-N 2.6Å; N13-K16 VanDerWaalsContact O-CB 3.31Å; N13-K16 WeakPolarHBondContact O-CB 3.44Å; N13-K16 PolarHBondContact O-N 3.43Å; N13-K16 VanDerWaalsContact O-N 3.08Å; N13-I18 HydrophobicContact CB-CD1 3.98Å; N13-I18 HydrophobicContact CB-CG1 4.01Å; N13-V56 HydrophobicContact CB-CG1 3.83Å
14A96Very high97.5Very high77 Ų7748.5 Ų48.564%0.63627%0.269SS*.THydrogen-bonded Turntrans-53.3137176.500000111.5I10 D11I10-A14 PolarHBondContact O-N 3.19Å; I10-A14 VanDerWaalsContact O-N 3.17Å; D11-A14 VanDerWaalsContact O-CB 3.25Å; D11-A14 WeakPolarHBondContact O-CB 3.43Å; D11-A14 PolarHBondContact O-N 3.16Å
15G96.2Very high97.5Very high89 Ų8943.4 Ų43.492%0.91825%0.248SC*.THydrogen-bonded Turntrans91-9.5-174.500000114.8N13N13-G15 PolarHBondContact O-N 2.6Å
16K97.3Very high97.5Very high97 Ų9742.4 Ų42.442%0.42224%0.243SC..SBendtrans-96.6163.7172.3-64.4-171.4177.5-169.50112.3N13 I18 D54N13-K16 VanDerWaalsContact O-CB 3.31Å; N13-K16 WeakPolarHBondContact O-CB 3.44Å; N13-K16 PolarHBondContact O-N 3.43Å; N13-K16 VanDerWaalsContact O-N 3.08Å; K16-I18 PolarHBondContact O-N 2.6Å; K16-D54 CarbonylContact C-O 3.54Å; K16-D54 VanDerWaalsContact CA-O 3.29Å; K16-D54 WeakPolarHBondContact CA-O 3.49Å; K16-D54 WeakPolarHBondContact CB-O 3.46Å
17N97.9Very high97.2Very high52 Ų5246.4 Ų46.428%0.27826%0.264SS..EExtended strand (participates in β ladder)trans-72.9108.3162.2-72.3-56.5000109.1F19 D54 S55 V56 K91N17-F19 HydrophobicContact CB-CE2 4.07Å; N17-D54 PolarHBondContact N-O 3.25Å; N17-S55 WeakPolarHBondContact CB-OG 3.46Å; N17-S55 CarbonylContact O-C 3.59Å; N17-S55 VanDerWaalsContact O-CA 3.27Å; N17-S55 WeakPolarHBondContact O-CA 3.48Å; N17-V56 PolarHBondContact O-N 3.19Å; N17-K91 WeakPolarHBondContact OD1-CE 3.44Å; N17-K91 PolarHBondContact OD1-NZ 3.42Å
18I98.5Very high97Very high10 Ų1053.8 Ų53.85%0.05129%0.294CS..EExtended strand (participates in β ladder)trans-101.3118.2-176.9-59165.4000109.4I10 N13 K16 I20 V56 I58 W92I10-I18 HydrophobicContact CG1-CG2 4.41Å; I10-I18 HydrophobicContact CG2-CD1 4.08Å; I10-I18 WeakPolarHBondContact O-CD1 3.31Å; N13-I18 HydrophobicContact CB-CD1 3.98Å; N13-I18 HydrophobicContact CB-CG1 4.01Å; K16-I18 PolarHBondContact O-N 2.6Å; I18-I20 HydrophobicContact CG2-CG1 4.04Å; I18-V56 HydrophobicContact CB-CG1 4.23Å; I18-V56 HydrophobicContact CG1-CG1 3.85Å; I18-V56 HydrophobicContact CG2-CG1 4.24Å; I18-I58 HydrophobicContact CG2-CD1 3.62Å; I18-I58 HydrophobicContact CG2-CG1 4.32Å; I18-W92 HydrophobicContact CB-CB 4Å; I18-W92 HydrophobicContact CG2-CB 4.03Å; I18-W92 WeakPolarHBondContact O-CB 3.46Å; I18-W92 PolarHBondContact O-N 2.8Å
19F98.6Very high96.8Very high0 Ų056.7 Ų56.70%031%0.305CS..EExtended strand (participates in β ladder)trans-103.6139.5169.6-58.4-82.5000109.4N17 L51 V56 L57 I58 L89 I90 K91 L112 L113N17-F19 HydrophobicContact CB-CE2 4.07Å; F19-L51 HydrophobicContact CD2-CD2 4.06Å; F19-L51 HydrophobicContact CE2-CD2 3.84Å; F19-V56 PolarHBondContact N-O 3.45Å; F19-L57 HydrophobicContact CB-CD1 3.64Å; F19-L57 CarbonylContact O-C 3.6Å; F19-L57 WeakPolarHBondContact O-CA 3.49Å; F19-I58 PolarHBondContact O-N 3.13Å; F19-L89 HydrophobicContact CB-CD1 4.46Å; F19-I90 CarbonylContact C-O 3.48Å; F19-I90 VanDerWaalsContact CA-O 3.29Å; F19-I90 WeakPolarHBondContact CA-O 3.46Å; F19-K91 HydrophobicContact CD1-CB 3.84Å; F19-K91 HydrophobicContact CD1-CG 4.07Å; F19-K91 HydrophobicContact CE1-CB 3.73Å; F19-K91 HydrophobicContact CE1-CD 3.75Å; F19-K91 HydrophobicContact CE1-CG 3.68Å; F19-K91 HydrophobicContact CZ-CD 4.12Å; F19-K91 HydrophobicContact CZ-CG 4.32Å; F19-L112 HydrophobicContact CE1-CG 4.5Å; F19-L112 VanDerWaalsContact CE1-O 3.22Å; F19-L112 WeakPolarHBondContact CE1-O 3.32Å; F19-L113 HydrophobicContact CB-CD2 3.94Å; F19-L113 HydrophobicContact CD1-CD2 3.65Å; F19-L113 HydrophobicContact CD2-CD2 3.9Å; F19-L113 HydrophobicContact CE1-CD2 4.07Å; F19-L113 HydrophobicContact CE2-CD2 4.3Å; F19-L113 HydrophobicContact CG-CD2 3.54Å; F19-L113 HydrophobicContact CZ-CD2 4.38Å; F19-L113 WeakPolarHBondContact CZ-O 3.36Å
20I98.5Very high96.5Very high0 Ų056 Ų560%031%0.312CS..EExtended strand (participates in β ladder)trans-124.8118.8179.7-49.2166.8000109L6 I10 I18 F22 I58 C60 L89 I90 W92L6-I20 HydrophobicContact CD1-CD1 4.23Å; L6-I20 HydrophobicContact CD1-CG1 4.46Å; L6-I20 HydrophobicContact CD1-CG2 3.79Å; L6-I20 HydrophobicContact CD2-CG2 4.36Å; I10-I20 HydrophobicContact CD1-CD1 3.56Å; I10-I20 HydrophobicContact CG1-CD1 3.98Å; I18-I20 HydrophobicContact CG2-CG1 4.04Å; I20-F22 HydrophobicContact CB-CE2 3.9Å; I20-F22 HydrophobicContact CB-CZ 4.23Å; I20-F22 HydrophobicContact CG2-CD2 4.03Å; I20-F22 HydrophobicContact CG2-CE1 3.99Å; I20-F22 HydrophobicContact CG2-CE2 3.44Å; I20-F22 VanDerWaalsContact CG2-CE2 3.44Å; I20-F22 HydrophobicContact CG2-CZ 3.42Å; I20-F22 VanDerWaalsContact CG2-CZ 3.42Å; I20-I58 CarbonylContact C-O 3.44Å; I20-I58 WeakPolarHBondContact CA-O 3.41Å; I20-I58 HydrophobicContact CG1-CB 4.47Å; I20-C60 HydrophobicContact CG2-CB 4.2Å; I20-L89 WeakPolarHBondContact O-CA 3.42Å; I20-I90 HydrophobicContact CB-CD1 4.36Å; I20-I90 HydrophobicContact CB-CG1 3.85Å; I20-I90 HydrophobicContact CD1-CD1 4.12Å; I20-I90 HydrophobicContact CD1-CG1 4.35Å; I20-I90 HydrophobicContact CG1-CG1 4.37Å; I20-I90 PolarHBondContact N-O 2.8Å; I20-I90 PolarHBondContact O-N 2.75Å; I20-W92 HydrophobicContact CD1-CB 3.96Å; I20-W92 HydrophobicContact CD1-CD2 4.04Å; I20-W92 HydrophobicContact CD1-CE3 3.7Å; I20-W92 HydrophobicContact CD1-CG 4.18Å; I20-W92 HydrophobicContact CD1-CZ3 4.49Å; I20-W92 HydrophobicContact CG1-CB 4.43Å
21Y98.6Very high96.4Very high1 Ų161.9 Ų61.90%0.00434%0.337CS..EExtended strand (participates in β ladder)trans-102.2106.9176.9173-141.9000110.5T23 D41 I44 I58 R59 C60 P87Y21-T23 HydrophobicContact CE1-CG2 4.24Å; Y21-T23 PolarHBondContact OH-OG1 2.88Å; Y21-D41 WeakPolarHBondContact CE1-OD1 3.21Å; Y21-I44 HydrophobicContact CD1-CB 4.48Å; Y21-I44 HydrophobicContact CD1-CD1 4.28Å; Y21-I44 HydrophobicContact CD1-CG2 3.86Å; Y21-I44 HydrophobicContact CD2-CD1 3.44Å; Y21-I44 VanDerWaalsContact CD2-CD1 3.44Å; Y21-I44 HydrophobicContact CE1-CB 4.48Å; Y21-I44 HydrophobicContact CE1-CD1 4.17Å; Y21-I44 HydrophobicContact CE1-CG2 4.33Å; Y21-I44 HydrophobicContact CE2-CD1 3.32Å; Y21-I44 HydrophobicContact CG-CD1 3.96Å; Y21-I44 HydrophobicContact CG-CG2 4Å; Y21-I58 PolarHBondContact N-O 2.94Å; Y21-R59 HydrophobicContact CD1-CG 4.29Å; Y21-C60 PolarHBondContact O-N 3.48Å; Y21-P87 HydrophobicContact CE2-CB 3.64Å
22F98.5Very high96.3Very high0 Ų056.5 Ų56.50%031%0.309CS..EExtended strand (participates in β ladder)trans-88.8128.7174.9-61.7-85.8000111L6 I20 C60 V62 Y75 L81 L83 V86 P87 T88 I90L6-F22 HydrophobicContact CD2-CE1 3.56Å; L6-F22 HydrophobicContact CD2-CZ 3.71Å; I20-F22 HydrophobicContact CB-CE2 3.9Å; I20-F22 HydrophobicContact CB-CZ 4.23Å; I20-F22 HydrophobicContact CG2-CD2 4.03Å; I20-F22 HydrophobicContact CG2-CE1 3.99Å; I20-F22 HydrophobicContact CG2-CE2 3.44Å; I20-F22 VanDerWaalsContact CG2-CE2 3.44Å; I20-F22 HydrophobicContact CG2-CZ 3.42Å; I20-F22 VanDerWaalsContact CG2-CZ 3.42Å; F22-C60 WeakPolarHBondContact CA-O 3.34Å; F22-C60 HydrophobicContact CD1-CB 3.69Å; F22-C60 HydrophobicContact CE1-CB 3.86Å; F22-C60 HydrophobicContact CG-CB 4.48Å; F22-V62 HydrophobicContact CB-CG1 4.11Å; F22-V62 HydrophobicContact CD1-CG1 4.06Å; F22-Y75 HydrophobicContact CD1-CD1 4.34Å; F22-Y75 AromaticContact CE1-CD1 3.81Å; F22-Y75 HydrophobicContact CE1-CD1 3.81Å; F22-Y75 HydrophobicContact CE1-CE1 4.15Å; F22-Y75 HydrophobicContact CE1-CG 4.47Å; F22-L81 HydrophobicContact CE1-CD1 4.16Å; F22-L81 HydrophobicContact CE2-CD2 4.01Å; F22-L81 HydrophobicContact CZ-CD1 3.85Å; F22-L81 HydrophobicContact CZ-CD2 3.59Å; F22-L81 HydrophobicContact CZ-CG 4.31Å; F22-L83 HydrophobicContact CB-CD1 3.74Å; F22-L83 HydrophobicContact CD1-CD1 3.47Å; F22-L83 VanDerWaalsContact CD1-CD1 3.47Å; F22-L83 HydrophobicContact CD2-CD1 3.8Å; F22-L83 HydrophobicContact CD2-CD2 4.01Å; F22-L83 HydrophobicContact CE1-CD1 3.94Å; F22-L83 HydrophobicContact CE2-CD1 4.25Å; F22-L83 HydrophobicContact CE2-CD2 4.15Å; F22-L83 HydrophobicContact CG-CD1 3.38Å; F22-L83 HydrophobicContact CG-CD2 4.43Å; F22-L83 HydrophobicContact CZ-CD1 4.3Å; F22-V86 HydrophobicContact CB-CG1 4.42Å; F22-P87 VanDerWaalsContact O-CA 3.28Å; F22-P87 WeakPolarHBondContact O-CA 3.47Å; F22-T88 PolarHBondContact N-O 3.49Å; F22-T88 PolarHBondContact O-N 3.22Å; F22-I90 HydrophobicContact CE2-CD1 3.83Å; F22-I90 HydrophobicContact CE2-CG1 4.09Å; F22-I90 HydrophobicContact CZ-CD1 4.49Å
23T98.4Very high96.3Very high1 Ų152 Ų521%0.00629%0.292CS..EExtended strand (participates in β ladder)trans-147155.5-173.8-168.10000111Y21 C37 R59 C60 E61 V62Y21-T23 HydrophobicContact CE1-CG2 4.24Å; Y21-T23 PolarHBondContact OH-OG1 2.88Å; T23-C37 WeakPolarHBondContact OG1-CB 3.41Å; T23-C37 PolarHBondContact OG1-SG 3.03Å; T23-R59 HydrophobicContact CG2-CG 4.23Å; T23-C60 PolarHBondContact N-O 3.13Å; T23-E61 HydrophobicContact CG2-CG 4.09Å; T23-E61 VanDerWaalsContact O-CA 3.29Å; T23-E61 WeakPolarHBondContact O-CA 3.28Å; T23-V62 PolarHBondContact O-N 2.79Å
24G97.1Very high96.3Very high0 Ų051.1 Ų51.10%029%0.288CS..PPolyproline II helixtrans-70.3145.1174.500000111.2S32 C37G24-S32 VanDerWaalsContact C-OG 3.28Å; G24-S32 WeakPolarHBondContact CA-OG 3.42Å; G24-S32 PolarHBondContact O-OG 3Å; G24-C37 PolarHBondContact N-SG 3.37Å; G24-C37 VanDerWaalsContact N-SG 3.4Å
25S95.5Very high96.3Very high26 Ų2651.9 Ų51.918%0.18229%0.286CS..PPolyproline II helixtrans-55.1146.8176.765.50000112.5W33 E61 G63 D64S25-W33 VanDerWaalsContact O-CD1 3.27Å; S25-E61 WeakPolarHBondContact CA-OE2 3.37Å; S25-G63 WeakPolarHBondContact CB-O 3.36Å; S25-G63 PolarHBondContact N-O 2.8Å; S25-G63 VanDerWaalsContact N-O 3.07Å; S25-G63 VanDerWaalsContact OG-C 3.29Å; S25-G63 PolarHBondContact OG-O 2.99Å; S25-G63 VanDerWaalsContact OG-O 3.1Å; S25-D64 WeakPolarHBondContact OG-CA 3.22Å; S25-D64 PolarHBondContact OG-N 3.23Å
26K94.3Very high96.4Very high75 Ų7551.2 Ų51.233%0.32626%0.262SS..BIsolated β-bridgetrans-88.9147.4178.8-71.8175.5164-177.90111.9G30 K31 D41 R59K26-G30 WeakPolarHBondContact CD-O 3.46Å; K26-G30 WeakPolarHBondContact CE-O 3.41Å; K26-G30 WeakPolarHBondContact CG-O 3.41Å; K26-K31 CarbonylContact C-O 3.6Å; K26-K31 VanDerWaalsContact CA-O 3.29Å; K26-K31 WeakPolarHBondContact CA-O 3.3Å; K26-D41 WeakPolarHBondContact CE-OD2 3.29Å; K26-D41 IonicContact NZ-OD1 3.41Å; K26-D41 IonicContact NZ-OD2 3.25Å; K26-D41 PolarHBondContact NZ-OD2 3.24Å; K26-R59 VanDerWaalsContact CE-NH2 3.27Å
27D92.7Very high96.5Very high83 Ų8346.6 Ų46.644%0.44424%0.242SC..  trans-78.7-176.2167.866.518.2000111.5D29 G30 K31D27-D29 PolarHBondContact O-N 3.5Å; D27-D29 WeakPolarHBondContact OD1-CA 3.46Å; D27-D29 WeakPolarHBondContact OD1-CB 3.34Å; D27-D29 PolarHBondContact OD1-N 2.95Å; D27-G30 PolarHBondContact O-N 3.43Å; D27-G30 PolarHBondContact OD1-N 3.4Å; D27-G30 VanDerWaalsContact OD1-N 3.13Å; D27-K31 VanDerWaalsContact CG-O 3.32Å; D27-K31 PolarHBondContact N-O 2.8Å; D27-K31 PolarHBondContact OD1-N 3.2Å
28K92.4Very high96.4Very high196 Ų19646.9 Ų46.985%0.85224%0.243SC*.THydrogen-bonded Turntrans-61.1-21.9178.263.3172.3-173.3168.20114.2G30K28-G30 VanDerWaalsContact C-N 3.3Å
29D93Very high96.4Very high117 Ų11750.7 Ų50.763%0.62627%0.267SS*.THydrogen-bonded Turntrans-94.77.2179.7-58.6-45.6000111D27 K31D27-D29 PolarHBondContact O-N 3.5Å; D27-D29 WeakPolarHBondContact OD1-CA 3.46Å; D27-D29 WeakPolarHBondContact OD1-CB 3.34Å; D27-D29 PolarHBondContact OD1-N 2.95Å; D29-K31 VanDerWaalsContact C-N 3.29Å; D29-K31 PolarHBondContact O-N 3.27Å
30G92.1Very high96.4Very high37 Ų3750.7 Ų50.738%0.38127%0.267SS..SBendtrans76.712.317900000114K26 D27 K28K26-G30 WeakPolarHBondContact CD-O 3.46Å; K26-G30 WeakPolarHBondContact CE-O 3.41Å; K26-G30 WeakPolarHBondContact CG-O 3.41Å; D27-G30 PolarHBondContact O-N 3.43Å; D27-G30 PolarHBondContact OD1-N 3.4Å; D27-G30 VanDerWaalsContact OD1-N 3.13Å; K28-G30 VanDerWaalsContact C-N 3.3Å
31K95Very high96.3Very high130 Ų13051.8 Ų51.857%0.56527%0.273SS*.  trans-96.8135-179.5-69.6-178.3-180176.40111K26 D27 D29K26-K31 CarbonylContact C-O 3.6Å; K26-K31 VanDerWaalsContact CA-O 3.29Å; K26-K31 WeakPolarHBondContact CA-O 3.3Å; D27-K31 VanDerWaalsContact CG-O 3.32Å; D27-K31 PolarHBondContact N-O 2.8Å; D27-K31 PolarHBondContact OD1-N 3.2Å; D29-K31 VanDerWaalsContact C-N 3.29Å; D29-K31 PolarHBondContact O-N 3.27Å
32S96.8Very high96.3Very high7 Ų755.4 Ų55.45%0.04930%0.297CS..BIsolated β-bridgetrans-72.6146.5171.1-168.20000110.5G24 C34 N38G24-S32 VanDerWaalsContact C-OG 3.28Å; G24-S32 WeakPolarHBondContact CA-OG 3.42Å; G24-S32 PolarHBondContact O-OG 3Å; S32-C34 PolarHBondContact O-N 2.9Å; S32-C34 PolarHBondContact OG-N 3.41Å; S32-N38 WeakPolarHBondContact CB-OD1 3.27Å; S32-N38 PolarHBondContact N-OD1 2.91Å; S32-N38 PolarHBondContact O-ND2 3.18Å
33W96.9Very high96.3Very high68 Ų6856.5 Ų56.526%0.25830%0.303SS..SBendtrans-64.7-13.5169.755-101.8000113S25 V62 G63 R65 W68 V86S25-W33 VanDerWaalsContact O-CD1 3.27Å; W33-V62 HydrophobicContact CZ2-CG2 4.34Å; W33-G63 PolarHBondContact NE1-O 3.45Å; W33-R65 HydrophobicContact CD2-CB 3.63Å; W33-R65 HydrophobicContact CD2-CG 4.19Å; W33-R65 HydrophobicContact CE3-CB 3.66Å; W33-R65 HydrophobicContact CE3-CG 3.67Å; W33-R65 HydrophobicContact CG-CB 4Å; W33-R65 HydrophobicContact CZ3-CB 4.21Å; W33-R65 HydrophobicContact CZ3-CG 3.91Å; W33-W68 HydrophobicContact CH2-CB 3.89Å; W33-W68 AromaticContact CH2-CD1 3.35Å; W33-W68 AromaticContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CZ2-CB 3.82Å; W33-W68 HydrophobicContact CZ2-CG 4.09Å; W33-V86 HydrophobicContact CH2-CG2 3.61Å; W33-V86 HydrophobicContact CZ2-CG2 4.3Å; W33-V86 HydrophobicContact CZ3-CG2 4.38Å
34C97.1Very high96.3Very high8 Ų856.5 Ų56.55%0.05430%0.303CS..SBendtrans-98117.6176.9175.40000110.4S32 D36 C37 N38 V86S32-C34 PolarHBondContact O-N 2.9Å; S32-C34 PolarHBondContact OG-N 3.41Å; C34-D36 VanDerWaalsContact C-N 3.34Å; C34-D36 PolarHBondContact O-N 3.47Å; C34-C37 HydrophobicContact CB-CB 3.77Å; C34-C37 VanDerWaalsContact CB-SG 3.54Å; C34-C37 WeakPolarHBondContact O-CB 3.32Å; C34-C37 PolarHBondContact O-N 2.71Å; C34-C37 PolarHBondContact SG-N 2.68Å; C34-C37 VanDerWaalsContact SG-N 3.43Å; C34-C37 PolarHBondContact SG-SG 3.47Å; C34-N38 PolarHBondContact O-N 3.4Å; C34-N38 PolarHBondContact O-ND2 2.73Å; C34-V86 PolarHBondContact SG-O 3.45Å
35P97.2Very high96.3Very high92 Ų9260 Ų6060%0.59732%0.324SS*.Hα-helixtrans-56.7-43.5177-26.735.8000113.5C37 N38 V39P35-C37 VanDerWaalsContact C-N 3.28Å; P35-C37 PolarHBondContact O-N 2.94Å; P35-N38 WeakPolarHBondContact O-CB 3.22Å; P35-N38 PolarHBondContact O-N 2.87Å; P35-V39 PolarHBondContact O-N 3.49Å; P35-V39 VanDerWaalsContact O-N 3.12Å
36D98.2Very high96.4Very high75 Ų7562 Ų6240%0.40133%0.333SS..Hα-helixtrans-64.6-34.6179.1-55.2-56.4000111.8C34 N38 V39 A40 P87C34-D36 VanDerWaalsContact C-N 3.34Å; C34-D36 PolarHBondContact O-N 3.47Å; D36-N38 VanDerWaalsContact C-N 3.33Å; D36-N38 PolarHBondContact O-N 3.45Å; D36-V39 PolarHBondContact O-N 2.97Å; D36-A40 WeakPolarHBondContact O-CB 3.2Å; D36-A40 PolarHBondContact O-N 2.95Å; D36-P87 HydrophobicContact CB-CG 4.26Å
37C98.4Very high96.6Very high0 Ų058.7 Ų58.70%032%0.319CS..Hα-helixtrans-62.2-41.9172.4-70.40000110.8T23 G24 C34 P35 V39 A40 D41T23-C37 WeakPolarHBondContact OG1-CB 3.41Å; T23-C37 PolarHBondContact OG1-SG 3.03Å; G24-C37 PolarHBondContact N-SG 3.37Å; G24-C37 VanDerWaalsContact N-SG 3.4Å; C34-C37 HydrophobicContact CB-CB 3.77Å; C34-C37 VanDerWaalsContact CB-SG 3.54Å; C34-C37 WeakPolarHBondContact O-CB 3.32Å; C34-C37 PolarHBondContact O-N 2.71Å; C34-C37 PolarHBondContact SG-N 2.68Å; C34-C37 VanDerWaalsContact SG-N 3.43Å; C34-C37 PolarHBondContact SG-SG 3.47Å; P35-C37 VanDerWaalsContact C-N 3.28Å; P35-C37 PolarHBondContact O-N 2.94Å; C37-V39 VanDerWaalsContact C-N 3.27Å; C37-V39 PolarHBondContact O-N 2.82Å; C37-A40 PolarHBondContact O-N 3.32Å; C37-D41 VanDerWaalsContact O-CB 3.28Å; C37-D41 WeakPolarHBondContact O-CB 3.27Å; C37-D41 PolarHBondContact O-N 3.26Å
38N97.7Very high96.8Very high59 Ų5955.9 Ų55.932%0.31631%0.308SS..Hα-helixtrans-65.1-30177.5-64.4-43000113S32 C34 P35 D36 P42S32-N38 WeakPolarHBondContact CB-OD1 3.27Å; S32-N38 PolarHBondContact N-OD1 2.91Å; S32-N38 PolarHBondContact O-ND2 3.18Å; C34-N38 PolarHBondContact O-N 3.4Å; C34-N38 PolarHBondContact O-ND2 2.73Å; P35-N38 WeakPolarHBondContact O-CB 3.22Å; P35-N38 PolarHBondContact O-N 2.87Å; D36-N38 VanDerWaalsContact C-N 3.33Å; D36-N38 PolarHBondContact O-N 3.45Å; N38-P42 VanDerWaalsContact O-CD 3.23Å; N38-P42 WeakPolarHBondContact O-CD 3.49Å
39V97.5Very high97Very high90 Ų9051.6 Ų51.655%0.54530%0.298SS..Hα-helixtrans-74.7-44.2174.2175.10000111.1P35 D36 C37 P42P35-V39 PolarHBondContact O-N 3.49Å; P35-V39 VanDerWaalsContact O-N 3.12Å; D36-V39 PolarHBondContact O-N 2.97Å; C37-V39 VanDerWaalsContact C-N 3.27Å; C37-V39 PolarHBondContact O-N 2.82Å; V39-P42 WeakPolarHBondContact O-CD 3.39Å; V39-P42 WeakPolarHBondContact O-CG 3.48Å
40A98.5Very high97Very high0 Ų052.2 Ų52.20%030%0.295CS..Hα-helixtrans-74.2-33.1-177.300000113.7D36 C37 V43 I44 P87 C103D36-A40 WeakPolarHBondContact O-CB 3.2Å; D36-A40 PolarHBondContact O-N 2.95Å; C37-A40 PolarHBondContact O-N 3.32Å; A40-V43 PolarHBondContact O-N 2.92Å; A40-V43 VanDerWaalsContact O-N 3.13Å; A40-I44 HydrophobicContact CB-CD1 4.11Å; A40-I44 WeakPolarHBondContact O-CG1 3.44Å; A40-I44 PolarHBondContact O-N 3.01Å; A40-P87 HydrophobicContact CB-CB 4.15Å; A40-P87 HydrophobicContact CB-CG 3.73Å; A40-C103 HydrophobicContact CB-CB 3.71Å; A40-C103 WeakPolarHBondContact CB-O 3.46Å
41D97.6Very high97.2Very high22 Ų2252 Ų5212%0.11829%0.285CS..Hα-helixtrans-52.3-52.2-174.9-153.464.3000114.4Y21 K26 C37 V43 T45 R59Y21-D41 WeakPolarHBondContact CE1-OD1 3.21Å; K26-D41 WeakPolarHBondContact CE-OD2 3.29Å; K26-D41 IonicContact NZ-OD1 3.41Å; K26-D41 IonicContact NZ-OD2 3.25Å; K26-D41 PolarHBondContact NZ-OD2 3.24Å; C37-D41 VanDerWaalsContact O-CB 3.28Å; C37-D41 WeakPolarHBondContact O-CB 3.27Å; C37-D41 PolarHBondContact O-N 3.26Å; D41-V43 VanDerWaalsContact C-N 3.32Å; D41-V43 PolarHBondContact O-N 3.11Å; D41-T45 VanDerWaalsContact O-CB 3.27Å; D41-T45 WeakPolarHBondContact O-CB 3.47Å; D41-T45 PolarHBondContact O-N 2.8Å; D41-T45 PolarHBondContact O-OG1 2.87Å; D41-R59 IonicContact OD1-CZ 3.08Å; D41-R59 IonicContact OD1-NH1 2.62Å; D41-R59 PolarHBondContact OD1-NH1 3Å; D41-R59 IonicContact OD1-NH2 2.68Å; D41-R59 PolarHBondContact OD1-NH2 3.28Å; D41-R59 IonicContact OD2-NH1 3.81Å; D41-R59 IonicContact OD2-NH2 3.81Å
42P97.4Very high97.2Very high78 Ų7849.1 Ų49.151%0.50628%0.28SS..Hα-helixtrans-66.1-35.8178.726.3-35.4000112.1N38 V39 D46N38-P42 VanDerWaalsContact O-CD 3.23Å; N38-P42 WeakPolarHBondContact O-CD 3.49Å; V39-P42 WeakPolarHBondContact O-CD 3.39Å; V39-P42 WeakPolarHBondContact O-CG 3.48Å; P42-D46 VanDerWaalsContact O-CB 3.22Å; P42-D46 WeakPolarHBondContact O-CB 3.43Å; P42-D46 PolarHBondContact O-N 3.08Å
43V98.2Very high97Very high22 Ų2257.9 Ų57.913%0.13332%0.32CS..Hα-helixtrans-64.6-52.8178.9179.40000110.2A40 D41 T45 D46 C47 R106 V109A40-V43 PolarHBondContact O-N 2.92Å; A40-V43 VanDerWaalsContact O-N 3.13Å; D41-V43 VanDerWaalsContact C-N 3.32Å; D41-V43 PolarHBondContact O-N 3.11Å; V43-T45 PolarHBondContact O-N 2.85Å; V43-D46 PolarHBondContact O-N 2.82Å; V43-C47 PolarHBondContact O-N 3.08Å; V43-C47 PolarHBondContact O-SG 3.06Å; V43-R106 HydrophobicContact CG1-CB 3.98Å; V43-V109 HydrophobicContact CG1-CB 4.46Å; V43-V109 HydrophobicContact CG1-CG2 4.23Å
44I98.4Very high96.9Very high1 Ų158.7 Ų58.71%0.00533%0.329CS..Hα-helixtrans-64.9-42.9-178-67.7171.8000110.9Y21 A40 D46 C47 A48 L57 C103 V109Y21-I44 HydrophobicContact CD1-CB 4.48Å; Y21-I44 HydrophobicContact CD1-CD1 4.28Å; Y21-I44 HydrophobicContact CD1-CG2 3.86Å; Y21-I44 HydrophobicContact CD2-CD1 3.44Å; Y21-I44 VanDerWaalsContact CD2-CD1 3.44Å; Y21-I44 HydrophobicContact CE1-CB 4.48Å; Y21-I44 HydrophobicContact CE1-CD1 4.17Å; Y21-I44 HydrophobicContact CE1-CG2 4.33Å; Y21-I44 HydrophobicContact CE2-CD1 3.32Å; Y21-I44 HydrophobicContact CG-CD1 3.96Å; Y21-I44 HydrophobicContact CG-CG2 4Å; A40-I44 HydrophobicContact CB-CD1 4.11Å; A40-I44 WeakPolarHBondContact O-CG1 3.44Å; A40-I44 PolarHBondContact O-N 3.01Å; I44-D46 VanDerWaalsContact C-N 3.34Å; I44-D46 PolarHBondContact O-N 3.25Å; I44-C47 PolarHBondContact O-N 3.35Å; I44-A48 WeakPolarHBondContact O-CB 3.45Å; I44-A48 PolarHBondContact O-N 3.46Å; I44-L57 HydrophobicContact CG2-CD2 3.67Å; I44-C103 HydrophobicContact CD1-CB 4.1Å; I44-V109 HydrophobicContact CG1-CG1 4.12Å; I44-V109 HydrophobicContact CG1-CG2 4.17Å
45T97Very high97Very high74 Ų7459 Ų5945%0.45433%0.332SS..Hα-helixtrans-61.9-44179-56.70000111.2D41 V43 A48 T49D41-T45 VanDerWaalsContact O-CB 3.27Å; D41-T45 WeakPolarHBondContact O-CB 3.47Å; D41-T45 PolarHBondContact O-N 2.8Å; D41-T45 PolarHBondContact O-OG1 2.87Å; V43-T45 PolarHBondContact O-N 2.85Å; T45-A48 PolarHBondContact O-N 2.96Å; T45-T49 WeakPolarHBondContact O-CG2 2.99Å; T45-T49 PolarHBondContact O-N 3.13Å
46D98.1Very high97Very high69 Ų6956.2 Ų56.237%0.36931%0.312SS..Hα-helixtrans-67.2-46.7178.5-176.973.9000112P42 V43 I44 A48 T49 R106P42-D46 VanDerWaalsContact O-CB 3.22Å; P42-D46 WeakPolarHBondContact O-CB 3.43Å; P42-D46 PolarHBondContact O-N 3.08Å; V43-D46 PolarHBondContact O-N 2.82Å; I44-D46 VanDerWaalsContact C-N 3.34Å; I44-D46 PolarHBondContact O-N 3.25Å; D46-A48 VanDerWaalsContact C-N 3.26Å; D46-A48 PolarHBondContact O-N 3.07Å; D46-T49 WeakPolarHBondContact O-CB 3.44Å; D46-T49 PolarHBondContact O-N 3.47Å; D46-T49 VanDerWaalsContact O-N 3.16Å; D46-T49 PolarHBondContact O-OG1 2.62Å; D46-R106 IonicContact OD2-CZ 3.4Å; D46-R106 IonicContact OD2-NH1 2.87Å; D46-R106 PolarHBondContact OD2-NH1 3.48Å; D46-R106 IonicContact OD2-NH2 2.68Å; D46-R106 PolarHBondContact OD2-NH2 2.8Å
47C97.9Very high97Very high5 Ų554.8 Ų54.83%0.03431%0.305CS..Hα-helixtrans-61.5-35.8176.3-61.80000112.2V43 I44 T49 K50 R106 V109 E110 L113V43-C47 PolarHBondContact O-N 3.08Å; V43-C47 PolarHBondContact O-SG 3.06Å; I44-C47 PolarHBondContact O-N 3.35Å; C47-T49 PolarHBondContact O-N 2.72Å; C47-K50 PolarHBondContact O-N 2.68Å; C47-K50 VanDerWaalsContact O-N 3.13Å; C47-R106 PolarHBondContact SG-NH1 3.11Å; C47-R106 VanDerWaalsContact SG-NH1 3.45Å; C47-V109 HydrophobicContact CB-CG1 3.78Å; C47-E110 HydrophobicContact CB-CG 4.16Å; C47-E110 VanDerWaalsContact SG-CG 3.5Å; C47-L113 HydrophobicContact CB-CD1 3.74Å
48A97.1Very high97Very high24 Ų2455.2 Ų55.220%0.19831%0.307CS..Hα-helixtrans-64.9-22.7178.700000113.7I44 T45 D46 K50 L51 L57I44-A48 WeakPolarHBondContact O-CB 3.45Å; I44-A48 PolarHBondContact O-N 3.46Å; T45-A48 PolarHBondContact O-N 2.96Å; D46-A48 VanDerWaalsContact C-N 3.26Å; D46-A48 PolarHBondContact O-N 3.07Å; A48-K50 PolarHBondContact O-N 2.88Å; A48-L51 HydrophobicContact CB-CD1 4.18Å; A48-L51 WeakPolarHBondContact O-CB 3.15Å; A48-L51 PolarHBondContact O-N 3.03Å; A48-L57 HydrophobicContact CB-CB 4.37Å; A48-L57 HydrophobicContact CB-CD2 3.49Å; A48-L57 VanDerWaalsContact CB-CD2 3.49Å
49T96.3Very high97Very high105 Ų10555.9 Ų55.964%0.64431%0.305SS*.THydrogen-bonded Turntrans-64.1-18.3174.968.40000113.1T45 D46 C47T45-T49 WeakPolarHBondContact O-CG2 2.99Å; T45-T49 PolarHBondContact O-N 3.13Å; D46-T49 WeakPolarHBondContact O-CB 3.44Å; D46-T49 PolarHBondContact O-N 3.47Å; D46-T49 VanDerWaalsContact O-N 3.16Å; D46-T49 PolarHBondContact O-OG1 2.62Å; C47-T49 PolarHBondContact O-N 2.72Å
50K94.6Very high97Very high130 Ų13051.6 Ų51.657%0.56528%0.279SS*.THydrogen-bonded Turntrans-99.43-178.6-52.2177-170.9170.10113.1C47 A48 E110C47-K50 PolarHBondContact O-N 2.68Å; C47-K50 VanDerWaalsContact O-N 3.13Å; A48-K50 PolarHBondContact O-N 2.88Å; K50-E110 IonicContact NZ-OE1 3.93Å; K50-E110 PolarHBondContact NZ-OE1 3.11Å
51L95.8Very high96.9Very high34 Ų3454.4 Ų54.418%0.17829%0.292CS..  trans-63139.8-180-80.9172000111.1F19 A48 L57 L113F19-L51 HydrophobicContact CD2-CD2 4.06Å; F19-L51 HydrophobicContact CE2-CD2 3.84Å; A48-L51 HydrophobicContact CB-CD1 4.18Å; A48-L51 WeakPolarHBondContact O-CB 3.15Å; A48-L51 PolarHBondContact O-N 3.03Å; L51-L57 HydrophobicContact CD1-CB 3.83Å; L51-L113 HydrophobicContact CD2-CB 3.92Å; L51-L113 HydrophobicContact CD2-CD2 4.19Å; L51-L113 HydrophobicContact CD2-CG 4.42Å
52P93.9Very high96.8Very high69 Ų6953.6 Ų53.645%0.44829%0.288SS..  trans-68.4161.817527.8-31.5000111.5D54 S55P52-D54 WeakPolarHBondContact CB-OD1 3.48Å; P52-D54 WeakPolarHBondContact CG-OD1 3.46Å; P52-D54 PolarHBondContact O-N 3.09Å; P52-D54 VanDerWaalsContact O-N 3.17Å; P52-S55 WeakPolarHBondContact CG-OG 3.28Å; P52-S55 WeakPolarHBondContact O-CB 3.13Å; P52-S55 PolarHBondContact O-N 3.23Å
53E93.4Very high96.6Very high190 Ų19050.9 Ų50.989%0.88827%0.274SS*.THydrogen-bonded Turntrans-61.8-26-173.9-64.4-174164.900114.2S55E53-S55 PolarHBondContact O-N 3.06Å
54D95.5Very high96.5Very high86 Ų8653.3 Ų53.346%0.4629%0.287SS..THydrogen-bonded Turntrans-84.9817775.1-25.5000113K16 N17 P52K16-D54 CarbonylContact C-O 3.54Å; K16-D54 VanDerWaalsContact CA-O 3.29Å; K16-D54 WeakPolarHBondContact CA-O 3.49Å; K16-D54 WeakPolarHBondContact CB-O 3.46Å; N17-D54 PolarHBondContact N-O 3.25Å; P52-D54 WeakPolarHBondContact CB-OD1 3.48Å; P52-D54 WeakPolarHBondContact CG-OD1 3.46Å; P52-D54 PolarHBondContact O-N 3.09Å; P52-D54 VanDerWaalsContact O-N 3.17Å
55S97.8Very high96.4Very high15 Ų1559.9 Ų59.911%0.10531%0.311CS..EExtended strand (participates in β ladder)trans-119.2151.3179.8-61.90000111.8N17 P52 E53N17-S55 WeakPolarHBondContact CB-OG 3.46Å; N17-S55 CarbonylContact O-C 3.59Å; N17-S55 VanDerWaalsContact O-CA 3.27Å; N17-S55 WeakPolarHBondContact O-CA 3.48Å; P52-S55 WeakPolarHBondContact CG-OG 3.28Å; P52-S55 WeakPolarHBondContact O-CB 3.13Å; P52-S55 PolarHBondContact O-N 3.23Å; E53-S55 PolarHBondContact O-N 3.06Å
56V97.9Very high96.3Very high32 Ų3260.8 Ų60.819%0.19432%0.318CS..EExtended strand (participates in β ladder)trans-139.7139.2175.666.20000110.4N13 N17 I18 F19N13-V56 HydrophobicContact CB-CG1 3.83Å; N17-V56 PolarHBondContact O-N 3.19Å; I18-V56 HydrophobicContact CB-CG1 4.23Å; I18-V56 HydrophobicContact CG1-CG1 3.85Å; I18-V56 HydrophobicContact CG2-CG1 4.24Å; F19-V56 PolarHBondContact N-O 3.45Å
57L98.4Very high96.2Very high45 Ų4560.9 Ų60.924%0.23632%0.322CS..EExtended strand (participates in β ladder)trans-104115.2168.3-177.169.1000110F19 I44 A48 L51 L89F19-L57 HydrophobicContact CB-CD1 3.64Å; F19-L57 CarbonylContact O-C 3.6Å; F19-L57 WeakPolarHBondContact O-CA 3.49Å; I44-L57 HydrophobicContact CG2-CD2 3.67Å; A48-L57 HydrophobicContact CB-CB 4.37Å; A48-L57 HydrophobicContact CB-CD2 3.49Å; A48-L57 VanDerWaalsContact CB-CD2 3.49Å; L51-L57 HydrophobicContact CD1-CB 3.83Å; L57-L89 HydrophobicContact CD1-CD1 3.76Å
58I98.4Very high96.1Very high9 Ų961.4 Ų61.45%0.04632%0.323CS..EExtended strand (participates in β ladder)trans-93.5116.9173-56.9170.7000108.7M1 L6 E9 I10 I18 F19 I20 Y21M1-I58 HydrophobicContact CE-CG2 4.15Å; M1-I58 HydrophobicContact SD-CG2 4.25Å; L6-I58 HydrophobicContact CD1-CG2 3.71Å; E9-I58 HydrophobicContact CB-CD1 3.9Å; E9-I58 HydrophobicContact CB-CG2 4.44Å; I10-I58 HydrophobicContact CG1-CD1 4.04Å; I18-I58 HydrophobicContact CG2-CD1 3.62Å; I18-I58 HydrophobicContact CG2-CG1 4.32Å; F19-I58 PolarHBondContact O-N 3.13Å; I20-I58 CarbonylContact C-O 3.44Å; I20-I58 WeakPolarHBondContact CA-O 3.41Å; I20-I58 HydrophobicContact CG1-CB 4.47Å; Y21-I58 PolarHBondContact N-O 2.94Å
59R97.2Very high96Very high73 Ų7366.5 Ų66.528%0.27534%0.341SS..EExtended strand (participates in β ladder)trans-84.6121171.2-174.2-167-174.883.58.8110M1 Y21 T23 K26 D41 E61M1-R59 WeakPolarHBondContact CE-O 3.29Å; Y21-R59 HydrophobicContact CD1-CG 4.29Å; T23-R59 HydrophobicContact CG2-CG 4.23Å; K26-R59 VanDerWaalsContact CE-NH2 3.27Å; D41-R59 IonicContact OD1-CZ 3.08Å; D41-R59 IonicContact OD1-NH1 2.62Å; D41-R59 PolarHBondContact OD1-NH1 3Å; D41-R59 IonicContact OD1-NH2 2.68Å; D41-R59 PolarHBondContact OD1-NH2 3.28Å; D41-R59 IonicContact OD2-NH1 3.81Å; D41-R59 IonicContact OD2-NH2 3.81Å; R59-E61 IonicContact NE-OE1 3.91Å
60C97.7Very high96Very high0 Ų065 Ų650%033%0.329CS..EExtended strand (participates in β ladder)trans-118.6106.3179.7-174.70000111.3M1 L6 I20 Y21 F22 T23 V62 Y75M1-C60 HydrophobicContact SD-CB 4.41Å; L6-C60 HydrophobicContact CD1-CB 4.39Å; L6-C60 HydrophobicContact CD2-CB 4.47Å; I20-C60 HydrophobicContact CG2-CB 4.2Å; Y21-C60 PolarHBondContact O-N 3.48Å; F22-C60 WeakPolarHBondContact CA-O 3.34Å; F22-C60 HydrophobicContact CD1-CB 3.69Å; F22-C60 HydrophobicContact CE1-CB 3.86Å; F22-C60 HydrophobicContact CG-CB 4.48Å; T23-C60 PolarHBondContact N-O 3.13Å; C60-V62 PolarHBondContact O-N 3.11Å; C60-Y75 PolarHBondContact SG-OH 3.06Å
61E95.9Very high95.9Very high60 Ų6063.5 Ų63.528%0.2833%0.332SS..EExtended strand (participates in β ladder)trans-77.1122.2171.3-62.7-168.1175.600111.1M1 T23 S25 R59 G63M1-E61 PolarHBondContact N-O 3.43Å; M1-E61 VanDerWaalsContact N-O 3.13Å; T23-E61 HydrophobicContact CG2-CG 4.09Å; T23-E61 VanDerWaalsContact O-CA 3.29Å; T23-E61 WeakPolarHBondContact O-CA 3.28Å; S25-E61 WeakPolarHBondContact CA-OE2 3.37Å; R59-E61 IonicContact NE-OE1 3.91Å; E61-G63 PolarHBondContact O-N 3.03Å
62V95.8Very high95.8Very high4 Ų466.7 Ų66.72%0.02435%0.349CS..  trans-82.13.6-175.5-570000114.2F22 T23 W33 C60 W68 Y75 L83 V86F22-V62 HydrophobicContact CB-CG1 4.11Å; F22-V62 HydrophobicContact CD1-CG1 4.06Å; T23-V62 PolarHBondContact O-N 2.79Å; W33-V62 HydrophobicContact CZ2-CG2 4.34Å; C60-V62 PolarHBondContact O-N 3.11Å; V62-W68 HydrophobicContact CB-CE3 4.07Å; V62-W68 HydrophobicContact CG1-CE3 4.5Å; V62-W68 HydrophobicContact CG2-CB 4.17Å; V62-W68 HydrophobicContact CG2-CD2 4.08Å; V62-W68 HydrophobicContact CG2-CE3 3.8Å; V62-W68 HydrophobicContact CG2-CG 4.26Å; V62-Y75 HydrophobicContact CB-CD2 3.9Å; V62-Y75 HydrophobicContact CB-CE2 4.11Å; V62-Y75 HydrophobicContact CG1-CD2 3.83Å; V62-Y75 HydrophobicContact CG1-CE2 4.19Å; V62-Y75 HydrophobicContact CG1-CG 4.34Å; V62-L83 HydrophobicContact CG1-CD1 4.45Å; V62-V86 HydrophobicContact CG1-CG1 4.06Å; V62-V86 HydrophobicContact CG2-CG1 3.92Å
63G94Very high95.8Very high22 Ų2263.8 Ų63.823%0.22733%0.33CS..  trans96.4-169.8-174.600000113.7S25 W33 E61S25-G63 WeakPolarHBondContact CB-O 3.36Å; S25-G63 PolarHBondContact N-O 2.8Å; S25-G63 VanDerWaalsContact N-O 3.07Å; S25-G63 VanDerWaalsContact OG-C 3.29Å; S25-G63 PolarHBondContact OG-O 2.99Å; S25-G63 VanDerWaalsContact OG-O 3.1Å; W33-G63 PolarHBondContact NE1-O 3.45Å; E61-G63 PolarHBondContact O-N 3.03Å
64D95.4Very high95.9Very high73 Ų7358.4 Ų58.439%0.3931%0.305SS..SBendtrans-73.2170.5177.468.512.6000112.2S25 P66 T67 W68S25-D64 WeakPolarHBondContact OG-CA 3.22Å; S25-D64 PolarHBondContact OG-N 3.23Å; D64-P66 WeakPolarHBondContact OD1-CD 3.23Å; D64-T67 PolarHBondContact O-N 3.33Å; D64-T67 WeakPolarHBondContact OD1-CB 3.44Å; D64-T67 PolarHBondContact OD1-N 2.61Å; D64-T67 PolarHBondContact OD1-OG1 2.76Å; D64-W68 WeakPolarHBondContact O-CB 3.43Å; D64-W68 PolarHBondContact O-N 3.42Å
65R95.9Very high95.9Very high138 Ų13854.4 Ų54.452%0.52128%0.283SS..Hα-helixtrans-59-43.1-177.1-169177.8-171-169.72.5113.1W33 K69W33-R65 HydrophobicContact CD2-CB 3.63Å; W33-R65 HydrophobicContact CD2-CG 4.19Å; W33-R65 HydrophobicContact CE3-CB 3.66Å; W33-R65 HydrophobicContact CE3-CG 3.67Å; W33-R65 HydrophobicContact CG-CB 4Å; W33-R65 HydrophobicContact CZ3-CB 4.21Å; W33-R65 HydrophobicContact CZ3-CG 3.91Å; R65-K69 HydrophobicContact CG-CD 4.49Å; R65-K69 WeakPolarHBondContact O-CB 3.19Å; R65-K69 WeakPolarHBondContact O-CG 3.34Å; R65-K69 PolarHBondContact O-N 3.4Å
66P96.3Very high95.8Very high93 Ų9357 Ų5760%0.60429%0.291SS*.Hα-helixtrans-58.4-49.2172.4-26.636000113.4D64 W68 K69 D70D64-P66 WeakPolarHBondContact OD1-CD 3.23Å; P66-W68 VanDerWaalsContact C-N 3.29Å; P66-W68 PolarHBondContact O-N 3.11Å; P66-K69 PolarHBondContact O-N 2.89Å; P66-K69 VanDerWaalsContact O-N 3.11Å; P66-D70 PolarHBondContact O-N 3.24Å; P66-D70 VanDerWaalsContact O-N 3.08Å
67T95.5Very high95.6Very high72 Ų7261.4 Ų61.444%0.44231%0.308SS..Hα-helixtrans-59.5-39.7179.2-57.80000111.7D64 N73D64-T67 PolarHBondContact O-N 3.33Å; D64-T67 WeakPolarHBondContact OD1-CB 3.44Å; D64-T67 PolarHBondContact OD1-N 2.61Å; D64-T67 PolarHBondContact OD1-OG1 2.76Å; T67-N73 PolarHBondContact O-ND2 2.7Å
68W95.7Very high95.4Very high16 Ų1661.4 Ų61.46%0.06131%0.306CS..Hα-helixtrans-69.6-36.4176169.8-114.6000113.5W33 V62 D64 P66 D70 R76 L83 V86W33-W68 HydrophobicContact CH2-CB 3.89Å; W33-W68 AromaticContact CH2-CD1 3.35Å; W33-W68 AromaticContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CH2-CG 3.71Å; W33-W68 HydrophobicContact CZ2-CB 3.82Å; W33-W68 HydrophobicContact CZ2-CG 4.09Å; V62-W68 HydrophobicContact CB-CE3 4.07Å; V62-W68 HydrophobicContact CG1-CE3 4.5Å; V62-W68 HydrophobicContact CG2-CB 4.17Å; V62-W68 HydrophobicContact CG2-CD2 4.08Å; V62-W68 HydrophobicContact CG2-CE3 3.8Å; V62-W68 HydrophobicContact CG2-CG 4.26Å; D64-W68 WeakPolarHBondContact O-CB 3.43Å; D64-W68 PolarHBondContact O-N 3.42Å; P66-W68 VanDerWaalsContact C-N 3.29Å; P66-W68 PolarHBondContact O-N 3.11Å; W68-D70 VanDerWaalsContact C-N 3.29Å; W68-R76 HydrophobicContact CE3-CG 4.33Å; W68-R76 HydrophobicContact CH2-CG 3.93Å; W68-R76 HydrophobicContact CZ3-CG 3.67Å; W68-R76 VanDerWaalsContact NE1-NH2 3.16Å; W68-R76 PolarHBondContact O-NE 3.19Å; W68-L83 HydrophobicContact CH2-CB 3.73Å; W68-L83 HydrophobicContact CZ3-CB 4.1Å; W68-L83 HydrophobicContact CZ3-CD1 4.48Å; W68-V86 HydrophobicContact CD2-CG1 4.32Å; W68-V86 HydrophobicContact CD2-CG2 4.32Å; W68-V86 HydrophobicContact CE3-CG1 4.34Å; W68-V86 HydrophobicContact CG-CG2 4.48Å; W68-V86 HydrophobicContact CH2-CG1 3.96Å; W68-V86 HydrophobicContact CZ2-CB 4.48Å; W68-V86 HydrophobicContact CZ2-CG1 3.91Å; W68-V86 HydrophobicContact CZ2-CG2 4.31Å; W68-V86 HydrophobicContact CZ3-CG1 4.17Å
69K95.4Very high95.1Very high130 Ų13066.4 Ų66.457%0.56533%0.333SS*.Hα-helixtrans-75.2-18.5-179.9-81-168.8171.8-1690113.2R65 P66 P71R65-K69 HydrophobicContact CG-CD 4.49Å; R65-K69 WeakPolarHBondContact O-CB 3.19Å; R65-K69 WeakPolarHBondContact O-CG 3.34Å; R65-K69 PolarHBondContact O-N 3.4Å; P66-K69 PolarHBondContact O-N 2.89Å; P66-K69 VanDerWaalsContact O-N 3.11Å; K69-P71 WeakPolarHBondContact O-CD 3.48Å
70D96Very high94.8Very high74 Ų7470.3 Ų70.340%0.39635%0.352SS..SBendtrans-59.5122.9174.3-168.2-27.1000109.9P66 W68 N72 N73P66-D70 PolarHBondContact O-N 3.24Å; P66-D70 VanDerWaalsContact O-N 3.08Å; W68-D70 VanDerWaalsContact C-N 3.29Å; D70-N72 PolarHBondContact O-N 2.87Å; D70-N72 VanDerWaalsContact O-N 3.12Å; D70-N72 WeakPolarHBondContact OD1-CA 3.37Å; D70-N72 WeakPolarHBondContact OD1-CB 3.5Å; D70-N72 PolarHBondContact OD1-N 3.46Å; D70-N72 PolarHBondContact OD1-ND2 3.19Å; D70-N73 WeakPolarHBondContact O-CB 3.41Å; D70-N73 PolarHBondContact O-N 3.13Å
71P92.1Very high94.7Very high98 Ų9870.4 Ų70.464%0.63635%0.353SS*.THydrogen-bonded Turntrans-60.6-18.3174.726-35.7000113.2K69 N73K69-P71 WeakPolarHBondContact O-CD 3.48Å; P71-N73 VanDerWaalsContact C-N 3.32Å
72N93.7Very high94.6Very high101 Ų10174.2 Ų74.254%0.5437%0.365SS..THydrogen-bonded Turntrans-86.43.4173.8-63.4-64.2000114.6D70 E74 K77D70-N72 PolarHBondContact O-N 2.87Å; D70-N72 VanDerWaalsContact O-N 3.12Å; D70-N72 WeakPolarHBondContact OD1-CA 3.37Å; D70-N72 WeakPolarHBondContact OD1-CB 3.5Å; D70-N72 PolarHBondContact OD1-N 3.46Å; D70-N72 PolarHBondContact OD1-ND2 3.19Å; N72-E74 PolarHBondContact O-N 3.32Å; N72-K77 HydrophobicContact CB-CD 4.46Å; N72-K77 PolarHBondContact OD1-NZ 2.98Å
73N94.2Very high94.6Very high9 Ų974.2 Ų74.25%0.04836%0.364CS..  trans-51.8127.5174.7-177.1-80.6000110.8T67 D70 P71 Y75 R76 K77T67-N73 PolarHBondContact O-ND2 2.7Å; D70-N73 WeakPolarHBondContact O-CB 3.41Å; D70-N73 PolarHBondContact O-N 3.13Å; P71-N73 VanDerWaalsContact C-N 3.32Å; N73-Y75 VanDerWaalsContact C-N 3.25Å; N73-Y75 PolarHBondContact O-N 2.89Å; N73-Y75 WeakPolarHBondContact OD1-CB 3.39Å; N73-Y75 WeakPolarHBondContact OD1-CD2 3.23Å; N73-Y75 PolarHBondContact OD1-N 3.2Å; N73-Y75 VanDerWaalsContact OD1-N 3.11Å; N73-R76 HydrophobicContact CB-CB 4.35Å; N73-R76 HydrophobicContact CB-CG 3.97Å; N73-R76 WeakPolarHBondContact O-CB 3.41Å; N73-R76 PolarHBondContact O-N 2.77Å; N73-K77 PolarHBondContact O-N 3.05Å; N73-K77 VanDerWaalsContact O-N 3.11Å
74E95.2Very high94.7Very high76 Ų7678.2 Ų78.236%0.35538%0.384SS..Hα-helixtrans-56.8-37.4-171.858.1-174.4167.800112.8L3 N72 K77 H78L3-E74 HydrophobicContact CB-CB 4.26Å; L3-E74 HydrophobicContact CB-CG 3.88Å; L3-E74 WeakPolarHBondContact CB-OE2 3.38Å; L3-E74 HydrophobicContact CD2-CB 4.08Å; L3-E74 PolarHBondContact N-OE1 3.2Å; L3-E74 PolarHBondContact N-OE2 2.96Å; N72-E74 PolarHBondContact O-N 3.32Å; E74-K77 PolarHBondContact O-N 3Å; E74-H78 VanDerWaalsContact O-CB 3.23Å; E74-H78 WeakPolarHBondContact O-CB 3.44Å; E74-H78 PolarHBondContact O-N 3.45Å
75Y96Very high94.8Very high2 Ų275.7 Ų75.71%0.00837%0.372CS..Hα-helixtrans-72.7-29.9179.4-52.4-69.1000113.3M1 R2 L3 L6 F22 C60 V62 N73 L81 R82 L83M1-Y75 PolarHBondContact O-OH 3.13Å; R2-Y75 WeakPolarHBondContact CA-OH 3.25Å; L3-Y75 HydrophobicContact CB-CE1 4.14Å; L3-Y75 HydrophobicContact CD1-CD1 4.15Å; L3-Y75 HydrophobicContact CD1-CE1 4.08Å; L3-Y75 PolarHBondContact N-OH 3.03Å; L6-Y75 HydrophobicContact CD2-CE1 4.07Å; F22-Y75 HydrophobicContact CD1-CD1 4.34Å; F22-Y75 AromaticContact CE1-CD1 3.81Å; F22-Y75 HydrophobicContact CE1-CD1 3.81Å; F22-Y75 HydrophobicContact CE1-CE1 4.15Å; F22-Y75 HydrophobicContact CE1-CG 4.47Å; C60-Y75 PolarHBondContact SG-OH 3.06Å; V62-Y75 HydrophobicContact CB-CD2 3.9Å; V62-Y75 HydrophobicContact CB-CE2 4.11Å; V62-Y75 HydrophobicContact CG1-CD2 3.83Å; V62-Y75 HydrophobicContact CG1-CE2 4.19Å; V62-Y75 HydrophobicContact CG1-CG 4.34Å; N73-Y75 VanDerWaalsContact C-N 3.25Å; N73-Y75 PolarHBondContact O-N 2.89Å; N73-Y75 WeakPolarHBondContact OD1-CB 3.39Å; N73-Y75 WeakPolarHBondContact OD1-CD2 3.23Å; N73-Y75 PolarHBondContact OD1-N 3.2Å; N73-Y75 VanDerWaalsContact OD1-N 3.11Å; Y75-L81 HydrophobicContact CD1-CD1 3.93Å; Y75-R82 PolarHBondContact O-N 3.48Å; Y75-L83 HydrophobicContact CG-CD1 4.42Å; Y75-L83 PolarHBondContact O-N 2.91Å
76R95.1Very high94.9Very high69 Ų6969.5 Ų69.526%0.2635%0.35SS..Hα-helixtrans-72.5-37.2174.5-62.5-172.9168.3-88.69.5111.5W68 N73 L83 T84W68-R76 HydrophobicContact CE3-CG 4.33Å; W68-R76 HydrophobicContact CH2-CG 3.93Å; W68-R76 HydrophobicContact CZ3-CG 3.67Å; W68-R76 VanDerWaalsContact NE1-NH2 3.16Å; W68-R76 PolarHBondContact O-NE 3.19Å; N73-R76 HydrophobicContact CB-CB 4.35Å; N73-R76 HydrophobicContact CB-CG 3.97Å; N73-R76 WeakPolarHBondContact O-CB 3.41Å; N73-R76 PolarHBondContact O-N 2.77Å; R76-L83 WeakPolarHBondContact CG-O 3.39Å; R76-T84 PolarHBondContact NH1-O 3.17Å
77K94Very high95Very high125 Ų12565.1 Ų65.154%0.54332%0.321SS..Hα-helixtrans-88.2-22.4-177.3-70.1-171.767.6174.60114.6N72 N73 E74 D79N72-K77 HydrophobicContact CB-CD 4.46Å; N72-K77 PolarHBondContact OD1-NZ 2.98Å; N73-K77 PolarHBondContact O-N 3.05Å; N73-K77 VanDerWaalsContact O-N 3.11Å; E74-K77 PolarHBondContact O-N 3Å; K77-D79 PolarHBondContact O-N 3.12Å
78H94.5Very high95.2Very high45 Ų4561.9 Ų61.921%0.20830%0.301CS..  trans-64.4125.6-176.9-175-94.9000111.8L3 E74 K80 L81 R82L3-H78 HydrophobicContact CD2-CB 4.21Å; E74-H78 VanDerWaalsContact O-CB 3.23Å; E74-H78 WeakPolarHBondContact O-CB 3.44Å; E74-H78 PolarHBondContact O-N 3.45Å; H78-K80 VanDerWaalsContact C-N 3.27Å; H78-K80 PolarHBondContact ND1-N 3.37Å; H78-K80 PolarHBondContact O-N 2.86Å; H78-K80 VanDerWaalsContact O-N 3.13Å; H78-L81 HydrophobicContact CB-CB 4.24Å; H78-L81 HydrophobicContact CB-CD1 4.34Å; H78-L81 HydrophobicContact CB-CG 4.47Å; H78-L81 PolarHBondContact O-N 3.04Å; H78-R82 WeakPolarHBondContact O-CG 3.29Å; H78-R82 PolarHBondContact O-N 3.31Å
79D91.3Very high95.3Very high114 Ų11461.1 Ų61.161%0.6130%0.298SS*.THydrogen-bonded Turntrans-59.8-32-167.6-73.7-41.8000114.9K77 R82K77-D79 PolarHBondContact O-N 3.12Å; D79-R82 PolarHBondContact O-NE 2.91Å; D79-R82 IonicContact OD1-CZ 3.42Å; D79-R82 IonicContact OD1-NH1 3.71Å; D79-R82 IonicContact OD1-NH2 2.7Å; D79-R82 PolarHBondContact OD1-NH2 3.25Å
80K91.9Very high95.4Very high156 Ų15655.3 Ų55.368%0.67827%0.274SS*.THydrogen-bonded Turntrans-86.2-20.8178.1-60.1-176.5178178.80113.7H78 W92H78-K80 VanDerWaalsContact C-N 3.27Å; H78-K80 PolarHBondContact ND1-N 3.37Å; H78-K80 PolarHBondContact O-N 2.86Å; H78-K80 VanDerWaalsContact O-N 3.13Å; K80-W92 HydrophobicContact CB-CH2 4.01Å; K80-W92 HydrophobicContact CB-CZ3 4.19Å; K80-W92 HydrophobicContact CD-CH2 3.78Å; K80-W92 HydrophobicContact CD-CZ2 4.14Å
81L94.9Very high95.5Very high2 Ų252.8 Ų52.81%0.0126%0.259CS..THydrogen-bonded Turntrans-99-54.7-175.8-66.2177.3000111.2L3 L6 F22 Y75 H78 L83 I90 W92 R97L3-L81 HydrophobicContact CD1-CD1 3.86Å; L6-L81 HydrophobicContact CD2-CD1 4.16Å; F22-L81 HydrophobicContact CE1-CD1 4.16Å; F22-L81 HydrophobicContact CE2-CD2 4.01Å; F22-L81 HydrophobicContact CZ-CD1 3.85Å; F22-L81 HydrophobicContact CZ-CD2 3.59Å; F22-L81 HydrophobicContact CZ-CG 4.31Å; Y75-L81 HydrophobicContact CD1-CD1 3.93Å; H78-L81 HydrophobicContact CB-CB 4.24Å; H78-L81 HydrophobicContact CB-CD1 4.34Å; H78-L81 HydrophobicContact CB-CG 4.47Å; H78-L81 PolarHBondContact O-N 3.04Å; L81-L83 HydrophobicContact CB-CD2 4.44Å; L81-L83 HydrophobicContact CB-CG 4.35Å; L81-L83 PolarHBondContact O-N 3.18Å; L81-I90 HydrophobicContact CD2-CD1 3.58Å; L81-W92 HydrophobicContact CD2-CE3 4.3Å; L81-W92 HydrophobicContact CD2-CZ3 3.7Å; L81-W92 HydrophobicContact CG-CZ3 4.4Å; L81-R97 PolarHBondContact O-NH1 3.16Å; L81-R97 PolarHBondContact O-NH2 2.92Å
82R94.2Very high95.8Very high140 Ų14050.8 Ų50.853%0.52824%0.239SC..  trans41.252.6-179.1-58.9-175.3-170.4-87.6-3.7112.3Y75 H78 D79 T84Y75-R82 PolarHBondContact O-N 3.48Å; H78-R82 WeakPolarHBondContact O-CG 3.29Å; H78-R82 PolarHBondContact O-N 3.31Å; D79-R82 PolarHBondContact O-NE 2.91Å; D79-R82 IonicContact OD1-CZ 3.42Å; D79-R82 IonicContact OD1-NH1 3.71Å; D79-R82 IonicContact OD1-NH2 2.7Å; D79-R82 PolarHBondContact OD1-NH2 3.25Å; R82-T84 PolarHBondContact O-N 2.96Å
83L96.6Very high95.8Very high3 Ų349.6 Ų49.62%0.01625%0.25CS..  trans-66.2134.4-178-58.6-171.7000110.3F22 V62 W68 Y75 R76 L81 T88F22-L83 HydrophobicContact CB-CD1 3.74Å; F22-L83 HydrophobicContact CD1-CD1 3.47Å; F22-L83 VanDerWaalsContact CD1-CD1 3.47Å; F22-L83 HydrophobicContact CD2-CD1 3.8Å; F22-L83 HydrophobicContact CD2-CD2 4.01Å; F22-L83 HydrophobicContact CE1-CD1 3.94Å; F22-L83 HydrophobicContact CE2-CD1 4.25Å; F22-L83 HydrophobicContact CE2-CD2 4.15Å; F22-L83 HydrophobicContact CG-CD1 3.38Å; F22-L83 HydrophobicContact CG-CD2 4.43Å; F22-L83 HydrophobicContact CZ-CD1 4.3Å; V62-L83 HydrophobicContact CG1-CD1 4.45Å; W68-L83 HydrophobicContact CH2-CB 3.73Å; W68-L83 HydrophobicContact CZ3-CB 4.1Å; W68-L83 HydrophobicContact CZ3-CD1 4.48Å; Y75-L83 HydrophobicContact CG-CD1 4.42Å; Y75-L83 PolarHBondContact O-N 2.91Å; R76-L83 WeakPolarHBondContact CG-O 3.39Å; L81-L83 HydrophobicContact CB-CD2 4.44Å; L81-L83 HydrophobicContact CB-CG 4.35Å; L81-L83 PolarHBondContact O-N 3.18Å; L83-T88 HydrophobicContact CD2-CG2 3.93Å
84T95.4Very high95.9Very high106 Ų10651.9 Ų51.965%0.6527%0.265SS*.  trans-109.9-29.1178.1530000112R76 R82R76-T84 PolarHBondContact NH1-O 3.17Å; R82-T84 PolarHBondContact O-N 2.96Å
85C97.1Very high95.9Very high21 Ų2157.1 Ų57.114%0.14229%0.29CS..SBendtrans-134.9165.3-179.456.90000110.8T88 D100C85-T88 PolarHBondContact O-OG1 2.88Å; C85-D100 HydrophobicContact CB-CB 4.09Å
86V97.8Very high95.9Very high8 Ų861 Ų615%0.04831%0.307CS..SBendtrans-132.6144.4160-70.70000107.6F22 W33 C34 V62 W68F22-V86 HydrophobicContact CB-CG1 4.42Å; W33-V86 HydrophobicContact CH2-CG2 3.61Å; W33-V86 HydrophobicContact CZ2-CG2 4.3Å; W33-V86 HydrophobicContact CZ3-CG2 4.38Å; C34-V86 PolarHBondContact SG-O 3.45Å; V62-V86 HydrophobicContact CG1-CG1 4.06Å; V62-V86 HydrophobicContact CG2-CG1 3.92Å; W68-V86 HydrophobicContact CD2-CG1 4.32Å; W68-V86 HydrophobicContact CD2-CG2 4.32Å; W68-V86 HydrophobicContact CE3-CG1 4.34Å; W68-V86 HydrophobicContact CG-CG2 4.48Å; W68-V86 HydrophobicContact CH2-CG1 3.96Å; W68-V86 HydrophobicContact CZ2-CB 4.48Å; W68-V86 HydrophobicContact CZ2-CG1 3.91Å; W68-V86 HydrophobicContact CZ2-CG2 4.31Å; W68-V86 HydrophobicContact CZ3-CG1 4.17Å
87P98.5Very high96.1Very high0 Ų062.4 Ų62.40%031%0.313CS..SBendcis-67.4158.5-0.926.8-31.3000113.1Y21 F22 D36 A40 N99 D100 C103Y21-P87 HydrophobicContact CE2-CB 3.64Å; F22-P87 VanDerWaalsContact O-CA 3.28Å; F22-P87 WeakPolarHBondContact O-CA 3.47Å; D36-P87 HydrophobicContact CB-CG 4.26Å; A40-P87 HydrophobicContact CB-CB 4.15Å; A40-P87 HydrophobicContact CB-CG 3.73Å; P87-N99 CarbonylContact O-C 3.54Å; P87-D100 WeakPolarHBondContact O-CA 3.46Å; P87-D100 PolarHBondContact O-N 2.81Å; P87-D100 VanDerWaalsContact O-N 3.15Å; P87-C103 HydrophobicContact CB-CB 4.04Å; P87-C103 HydrophobicContact CG-CB 3.78Å
88T98.8Very high96.3Very high4 Ų457.1 Ų57.13%0.02529%0.29CS..EExtended strand (participates in β ladder)trans-144.6131.9169-700000108.7F22 L83 C85 I90 L98F22-T88 PolarHBondContact N-O 3.49Å; F22-T88 PolarHBondContact O-N 3.22Å; L83-T88 HydrophobicContact CD2-CG2 3.93Å; C85-T88 PolarHBondContact O-OG1 2.88Å; T88-I90 HydrophobicContact CG2-CG2 3.73Å; T88-L98 WeakPolarHBondContact CA-O 3.36Å
89L98.8Very high96.5Very high0 Ų058 Ų580%030%0.297CS..EExtended strand (participates in β ladder)trans-113.5129.5174.3-18064.5000108.6F19 I20 L57 R97 L98 C103 V109 L112 L113F19-L89 HydrophobicContact CB-CD1 4.46Å; I20-L89 WeakPolarHBondContact O-CA 3.42Å; L57-L89 HydrophobicContact CD1-CD1 3.76Å; L89-R97 CarbonylContact O-C 3.49Å; L89-R97 WeakPolarHBondContact O-CA 3.39Å; L89-L98 HydrophobicContact CB-CB 4.35Å; L89-L98 HydrophobicContact CD2-CD1 4.27Å; L89-L98 PolarHBondContact N-O 3.4Å; L89-L98 VanDerWaalsContact N-O 3.11Å; L89-L98 PolarHBondContact O-N 3.34Å; L89-C103 PolarHBondContact N-SG 3.29Å; L89-V109 HydrophobicContact CD2-CG1 4.07Å; L89-L112 HydrophobicContact CB-CD2 4.33Å; L89-L112 HydrophobicContact CD2-CD2 3.87Å; L89-L112 HydrophobicContact CG-CD2 3.73Å; L89-L113 HydrophobicContact CD2-CD2 4.26Å
90I98.2Very high96.7Very high9 Ų955 Ų555%0.04628%0.281CS..EExtended strand (participates in β ladder)trans-128.2148.7178.170.9175.1000111.1F19 I20 F22 L81 T88 W92 R97F19-I90 CarbonylContact C-O 3.48Å; F19-I90 VanDerWaalsContact CA-O 3.29Å; F19-I90 WeakPolarHBondContact CA-O 3.46Å; I20-I90 HydrophobicContact CB-CD1 4.36Å; I20-I90 HydrophobicContact CB-CG1 3.85Å; I20-I90 HydrophobicContact CD1-CD1 4.12Å; I20-I90 HydrophobicContact CD1-CG1 4.35Å; I20-I90 HydrophobicContact CG1-CG1 4.37Å; I20-I90 PolarHBondContact N-O 2.8Å; I20-I90 PolarHBondContact O-N 2.75Å; F22-I90 HydrophobicContact CE2-CD1 3.83Å; F22-I90 HydrophobicContact CE2-CG1 4.09Å; F22-I90 HydrophobicContact CZ-CD1 4.49Å; L81-I90 HydrophobicContact CD2-CD1 3.58Å; T88-I90 HydrophobicContact CG2-CG2 3.73Å; I90-W92 HydrophobicContact CD1-CE3 4.11Å; I90-R97 HydrophobicContact CB-CB 4.31Å; I90-R97 HydrophobicContact CG2-CB 3.67Å
91K97.8Very high96.9Very high20 Ų2051.9 Ų51.99%0.08727%0.274CS..EExtended strand (participates in β ladder)trans-92.1108.6161-176.8173.7177.51690108.4N17 F19 T94 Q96 L112 S115N17-K91 WeakPolarHBondContact OD1-CE 3.44Å; N17-K91 PolarHBondContact OD1-NZ 3.42Å; F19-K91 HydrophobicContact CD1-CB 3.84Å; F19-K91 HydrophobicContact CD1-CG 4.07Å; F19-K91 HydrophobicContact CE1-CB 3.73Å; F19-K91 HydrophobicContact CE1-CD 3.75Å; F19-K91 HydrophobicContact CE1-CG 3.68Å; F19-K91 HydrophobicContact CZ-CD 4.12Å; F19-K91 HydrophobicContact CZ-CG 4.32Å; K91-T94 HydrophobicContact CB-CG2 4.5Å; K91-T94 HydrophobicContact CD-CG2 4.08Å; K91-T94 HydrophobicContact CG-CG2 3.98Å; K91-T94 PolarHBondContact O-N 3.49Å; K91-T94 PolarHBondContact O-OG1 3.42Å; K91-Q96 HydrophobicContact CB-CB 4.37Å; K91-Q96 PolarHBondContact N-O 3.17Å; K91-Q96 VanDerWaalsContact N-O 3.08Å; K91-L112 HydrophobicContact CB-CD1 4.2Å; K91-S115 WeakPolarHBondContact CD-OG 3.49Å; K91-S115 PolarHBondContact NZ-O 2.97Å; K91-S115 PolarHBondContact NZ-OXT 2.77Å
92W97.5Very high97.1Very high56 Ų5654.8 Ų54.821%0.21229%0.288CS..THydrogen-bonded Turntrans-59.2142.9-175.4-178.8-107.9000111.7L7 I10 I18 I20 K80 L81 I90 T94L7-W92 HydrophobicContact CD2-CH2 4.48Å; I10-W92 HydrophobicContact CD1-CD2 3.93Å; I10-W92 HydrophobicContact CD1-CE3 4.15Å; I10-W92 HydrophobicContact CD1-CG 4.46Å; I10-W92 HydrophobicContact CD1-CH2 4.18Å; I10-W92 HydrophobicContact CD1-CZ2 3.98Å; I10-W92 HydrophobicContact CD1-CZ3 4.28Å; I10-W92 HydrophobicContact CG2-CD2 4.42Å; I10-W92 HydrophobicContact CG2-CG 4.34Å; I10-W92 HydrophobicContact CG2-CZ2 4.26Å; I18-W92 HydrophobicContact CB-CB 4Å; I18-W92 HydrophobicContact CG2-CB 4.03Å; I18-W92 WeakPolarHBondContact O-CB 3.46Å; I18-W92 PolarHBondContact O-N 2.8Å; I20-W92 HydrophobicContact CD1-CB 3.96Å; I20-W92 HydrophobicContact CD1-CD2 4.04Å; I20-W92 HydrophobicContact CD1-CE3 3.7Å; I20-W92 HydrophobicContact CD1-CG 4.18Å; I20-W92 HydrophobicContact CD1-CZ3 4.49Å; I20-W92 HydrophobicContact CG1-CB 4.43Å; K80-W92 HydrophobicContact CB-CH2 4.01Å; K80-W92 HydrophobicContact CB-CZ3 4.19Å; K80-W92 HydrophobicContact CD-CH2 3.78Å; K80-W92 HydrophobicContact CD-CZ2 4.14Å; L81-W92 HydrophobicContact CD2-CE3 4.3Å; L81-W92 HydrophobicContact CD2-CZ3 3.7Å; L81-W92 HydrophobicContact CG-CZ3 4.4Å; I90-W92 HydrophobicContact CD1-CE3 4.11Å; W92-T94 PolarHBondContact O-N 3.4Å
93G94.9Very high97.3Very high76 Ų7648.1 Ų48.178%0.78426%0.263SS*.THydrogen-bonded Turntrans78.8-0.8-175.500000114.8
94T95.8Very high97.3Very high58 Ų5849.3 Ų49.336%0.35628%0.276SS..SBendtrans-124.4175.5178.681.50000111.9K91 W92 Q96K91-T94 HydrophobicContact CB-CG2 4.5Å; K91-T94 HydrophobicContact CD-CG2 4.08Å; K91-T94 HydrophobicContact CG-CG2 3.98Å; K91-T94 PolarHBondContact O-N 3.49Å; K91-T94 PolarHBondContact O-OG1 3.42Å; W92-T94 PolarHBondContact O-N 3.4Å; T94-Q96 VanDerWaalsContact C-N 3.33Å; T94-Q96 WeakPolarHBondContact OG1-CB 3.41Å; T94-Q96 PolarHBondContact OG1-N 3.43Å; T94-Q96 VanDerWaalsContact OG1-N 3.08Å
95Q94.4Very high97.4Very high186 Ų18649.4 Ų49.487%0.86927%0.267SS*.SBendtrans-87.4-2.8170.8-63.1-61.4-32.900113R97Q95-R97 PolarHBondContact O-N 2.91Å
96Q97.3Very high97.5Very high82 Ų8252.7 Ų52.738%0.38328%0.276SS..  trans-76.2125.3-174-55.7-171.384.900111K91 T94 L112 S115K91-Q96 HydrophobicContact CB-CB 4.37Å; K91-Q96 PolarHBondContact N-O 3.17Å; K91-Q96 VanDerWaalsContact N-O 3.08Å; T94-Q96 VanDerWaalsContact C-N 3.33Å; T94-Q96 WeakPolarHBondContact OG1-CB 3.41Å; T94-Q96 PolarHBondContact OG1-N 3.43Å; T94-Q96 VanDerWaalsContact OG1-N 3.08Å; Q96-L112 HydrophobicContact CB-CD1 3.44Å; Q96-L112 VanDerWaalsContact CB-CD1 3.44Å; Q96-L112 HydrophobicContact CG-CD1 4.45Å; Q96-S115 PolarHBondContact NE2-OG 3.12Å; Q96-S115 PolarHBondContact OE1-OG 3.38Å
97R97.7Very high97.5Very high99 Ų9958.1 Ų58.137%0.37431%0.305SS..EExtended strand (participates in β ladder)trans-155.5152.717955.3168.444.1-171.8-7.1112.8L81 L89 I90 Q95L81-R97 PolarHBondContact O-NH1 3.16Å; L81-R97 PolarHBondContact O-NH2 2.92Å; L89-R97 CarbonylContact O-C 3.49Å; L89-R97 WeakPolarHBondContact O-CA 3.39Å; I90-R97 HydrophobicContact CB-CB 4.31Å; I90-R97 HydrophobicContact CG2-CB 3.67Å; Q95-R97 PolarHBondContact O-N 2.91Å
98L98.6Very high97.5Very high14 Ų1460.7 Ų60.77%0.07332%0.319CS..EExtended strand (participates in β ladder)trans-113.5134.9170.3-56.5-177.9000109.7T88 L89 Q102 L108 V109 L112T88-L98 WeakPolarHBondContact CA-O 3.36Å; L89-L98 HydrophobicContact CB-CB 4.35Å; L89-L98 HydrophobicContact CD2-CD1 4.27Å; L89-L98 PolarHBondContact N-O 3.4Å; L89-L98 VanDerWaalsContact N-O 3.11Å; L89-L98 PolarHBondContact O-N 3.34Å; L98-Q102 HydrophobicContact CB-CB 3.75Å; L98-Q102 HydrophobicContact CD2-CB 4.04Å; L98-Q102 HydrophobicContact CG-CB 4.31Å; L98-L108 HydrophobicContact CD1-CB 4.1Å; L98-L108 HydrophobicContact CD2-CB 4.14Å; L98-V109 HydrophobicContact CD1-CB 4.42Å; L98-V109 HydrophobicContact CD1-CG2 3.85Å; L98-L112 HydrophobicContact CD1-CB 4.3Å; L98-L112 HydrophobicContact CD1-CD2 4.18Å; L98-L112 HydrophobicContact CG-CB 4.46Å; L98-L112 HydrophobicContact CG-CD2 3.81Å
99N98.1Very high97.4Very high64 Ų6460.5 Ų60.534%0.34232%0.317SS..  trans-82.5-175.6174.26818000112.6P87 V101 Q102 C103P87-N99 CarbonylContact O-C 3.54Å; N99-V101 VanDerWaalsContact C-N 3.32Å; N99-V101 PolarHBondContact O-N 3.41Å; N99-V101 PolarHBondContact OD1-N 3.07Å; N99-Q102 PolarHBondContact O-N 2.9Å; N99-Q102 VanDerWaalsContact O-N 3.16Å; N99-Q102 WeakPolarHBondContact OD1-CB 3.32Å; N99-Q102 VanDerWaalsContact OD1-CG 3.23Å; N99-Q102 WeakPolarHBondContact OD1-CG 3.41Å; N99-Q102 PolarHBondContact OD1-N 3.02Å; N99-Q102 PolarHBondContact OD1-OE1 3.1Å; N99-C103 WeakPolarHBondContact O-CB 3.23Å; N99-C103 PolarHBondContact O-N 3.15Å; N99-C103 PolarHBondContact O-SG 2.61Å
100D96.7Very high97.4Very high51 Ų5162.4 Ų62.427%0.27333%0.326SS..THydrogen-bonded Turntrans-52-43.6179.352.5-14.1000113.9C85 P87C85-D100 HydrophobicContact CB-CB 4.09Å; P87-D100 WeakPolarHBondContact O-CA 3.46Å; P87-D100 PolarHBondContact O-N 2.81Å; P87-D100 VanDerWaalsContact O-N 3.15Å
101V95.7Very high97.3Very high90 Ų9068.1 Ų68.155%0.54536%0.355SS..THydrogen-bonded Turntrans-74.5-38.1178.3-179.40000111.9N99N99-V101 VanDerWaalsContact C-N 3.32Å; N99-V101 PolarHBondContact O-N 3.41Å; N99-V101 PolarHBondContact OD1-N 3.07Å
102Q98.5Very high97.3Very high64 Ų6467.6 Ų67.630%0.29935%0.353SS..G310 helixtrans-75.5-31.9-176.1-70170.1-46.900112.6L98 N99 G104 K105 L108L98-Q102 HydrophobicContact CB-CB 3.75Å; L98-Q102 HydrophobicContact CD2-CB 4.04Å; L98-Q102 HydrophobicContact CG-CB 4.31Å; N99-Q102 PolarHBondContact O-N 2.9Å; N99-Q102 VanDerWaalsContact O-N 3.16Å; N99-Q102 WeakPolarHBondContact OD1-CB 3.32Å; N99-Q102 VanDerWaalsContact OD1-CG 3.23Å; N99-Q102 WeakPolarHBondContact OD1-CG 3.41Å; N99-Q102 PolarHBondContact OD1-N 3.02Å; N99-Q102 PolarHBondContact OD1-OE1 3.1Å; Q102-G104 PolarHBondContact O-N 3.44Å; Q102-K105 WeakPolarHBondContact O-CB 3.11Å; Q102-K105 PolarHBondContact O-N 3.22Å; Q102-L108 HydrophobicContact CB-CD1 3.9Å; Q102-L108 HydrophobicContact CG-CD1 3.76Å
103C98.4Very high97.3Very high0 Ų065.4 Ų65.40%035%0.345CS..G310 helixtrans-61.8-22.6179.4-74.10000113.6A40 I44 P87 L89 N99 K105 V109A40-C103 HydrophobicContact CB-CB 3.71Å; A40-C103 WeakPolarHBondContact CB-O 3.46Å; I44-C103 HydrophobicContact CD1-CB 4.1Å; P87-C103 HydrophobicContact CB-CB 4.04Å; P87-C103 HydrophobicContact CG-CB 3.78Å; L89-C103 PolarHBondContact N-SG 3.29Å; N99-C103 WeakPolarHBondContact O-CB 3.23Å; N99-C103 PolarHBondContact O-N 3.15Å; N99-C103 PolarHBondContact O-SG 2.61Å; C103-K105 VanDerWaalsContact C-N 3.34Å; C103-V109 WeakPolarHBondContact O-CG2 3.43Å
104G96.8Very high97.2Very high27 Ų2769.2 Ų69.228%0.27834%0.342SS..G310 helixtrans-83.3-4.7173.800000114.6Q102Q102-G104 PolarHBondContact O-N 3.44Å
105K98.3Very high96.7Very high109 Ų10969.6 Ų69.647%0.47435%0.347SS..  trans-101.8104.3-176.3-63.3179.7178.3-179.20110Q102 C103 D107 L108 V109Q102-K105 WeakPolarHBondContact O-CB 3.11Å; Q102-K105 PolarHBondContact O-N 3.22Å; C103-K105 VanDerWaalsContact C-N 3.34Å; K105-D107 VanDerWaalsContact C-N 3.33Å; K105-D107 PolarHBondContact O-N 2.94Å; K105-L108 HydrophobicContact CB-CB 4.29Å; K105-L108 HydrophobicContact CB-CD1 4.04Å; K105-L108 HydrophobicContact CB-CG 4.11Å; K105-L108 HydrophobicContact CD-CD1 3.74Å; K105-L108 HydrophobicContact CG-CD1 4.49Å; K105-L108 PolarHBondContact O-N 2.96Å; K105-V109 PolarHBondContact O-N 2.86Å; K105-V109 VanDerWaalsContact O-N 3.09Å
106R98Very high96.8Very high89 Ų8963.8 Ų63.834%0.33632%0.321SS..Hα-helixtrans-46.3-52-177.8177.1173.1-70.7-874.2113.1V43 D46 C47 L108 V109 E110V43-R106 HydrophobicContact CG1-CB 3.98Å; D46-R106 IonicContact OD2-CZ 3.4Å; D46-R106 IonicContact OD2-NH1 2.87Å; D46-R106 PolarHBondContact OD2-NH1 3.48Å; D46-R106 IonicContact OD2-NH2 2.68Å; D46-R106 PolarHBondContact OD2-NH2 2.8Å; C47-R106 PolarHBondContact SG-NH1 3.11Å; C47-R106 VanDerWaalsContact SG-NH1 3.45Å; R106-L108 VanDerWaalsContact C-N 3.26Å; R106-L108 PolarHBondContact O-N 3.01Å; R106-V109 CarbonylContact O-C 3.51Å; R106-V109 WeakPolarHBondContact O-CA 3.39Å; R106-V109 WeakPolarHBondContact O-CB 3.45Å; R106-V109 PolarHBondContact O-N 3.29Å; R106-E110 HydrophobicContact CG-CG 4.13Å; R106-E110 IonicContact NH1-OE1 2.72Å; R106-E110 PolarHBondContact NH1-OE1 3.02Å; R106-E110 PolarHBondContact O-N 3.4Å
107D98Very high96.7Very high122 Ų12262.8 Ų62.865%0.65232%0.318SS*.Hα-helixtrans-59.8-35.9-176.4-54.4-5.9000112.8K105 M111K105-D107 VanDerWaalsContact C-N 3.33Å; K105-D107 PolarHBondContact O-N 2.94Å; D107-M111 WeakPolarHBondContact O-CB 3.32Å; D107-M111 PolarHBondContact O-N 3.34Å
108L98.4Very high96.7Very high54 Ų5460.8 Ų60.828%0.28332%0.315SS..Hα-helixtrans-74-36.7176.7-62.4-177.5000111.7L98 Q102 K105 R106 L112L98-L108 HydrophobicContact CD1-CB 4.1Å; L98-L108 HydrophobicContact CD2-CB 4.14Å; Q102-L108 HydrophobicContact CB-CD1 3.9Å; Q102-L108 HydrophobicContact CG-CD1 3.76Å; K105-L108 HydrophobicContact CB-CB 4.29Å; K105-L108 HydrophobicContact CB-CD1 4.04Å; K105-L108 HydrophobicContact CB-CG 4.11Å; K105-L108 HydrophobicContact CD-CD1 3.74Å; K105-L108 HydrophobicContact CG-CD1 4.49Å; K105-L108 PolarHBondContact O-N 2.96Å; R106-L108 VanDerWaalsContact C-N 3.26Å; R106-L108 PolarHBondContact O-N 3.01Å; L108-L112 WeakPolarHBondContact O-CB 3.49Å; L108-L112 PolarHBondContact O-N 2.93Å
109V98.6Very high96.6Very high0 Ų063.5 Ų63.50%033%0.329CS..Hα-helixtrans-65.1-49.1175.4174.50000110.1V43 I44 C47 L89 L98 C103 K105 R106 L112 L113V43-V109 HydrophobicContact CG1-CB 4.46Å; V43-V109 HydrophobicContact CG1-CG2 4.23Å; I44-V109 HydrophobicContact CG1-CG1 4.12Å; I44-V109 HydrophobicContact CG1-CG2 4.17Å; C47-V109 HydrophobicContact CB-CG1 3.78Å; L89-V109 HydrophobicContact CD2-CG1 4.07Å; L98-V109 HydrophobicContact CD1-CB 4.42Å; L98-V109 HydrophobicContact CD1-CG2 3.85Å; C103-V109 WeakPolarHBondContact O-CG2 3.43Å; K105-V109 PolarHBondContact O-N 2.86Å; K105-V109 VanDerWaalsContact O-N 3.09Å; R106-V109 CarbonylContact O-C 3.51Å; R106-V109 WeakPolarHBondContact O-CA 3.39Å; R106-V109 WeakPolarHBondContact O-CB 3.45Å; R106-V109 PolarHBondContact O-N 3.29Å; V109-L112 PolarHBondContact O-N 3.37Å; V109-L113 HydrophobicContact CG1-CD1 3.84Å; V109-L113 HydrophobicContact CG1-CG 4.29Å; V109-L113 WeakPolarHBondContact O-CB 3.39Å; V109-L113 VanDerWaalsContact O-CG 3.27Å; V109-L113 WeakPolarHBondContact O-CG 3.19Å; V109-L113 PolarHBondContact O-N 3.18Å
110E97.7Very high96.5Very high40 Ų4063.5 Ų63.519%0.18733%0.328CS..Hα-helixtrans-59.8-47.8177-69-179.3156.900110.5C47 K50 R106 L112 L113 E114C47-E110 HydrophobicContact CB-CG 4.16Å; C47-E110 VanDerWaalsContact SG-CG 3.5Å; K50-E110 IonicContact NZ-OE1 3.93Å; K50-E110 PolarHBondContact NZ-OE1 3.11Å; R106-E110 HydrophobicContact CG-CG 4.13Å; R106-E110 IonicContact NH1-OE1 2.72Å; R106-E110 PolarHBondContact NH1-OE1 3.02Å; R106-E110 PolarHBondContact O-N 3.4Å; E110-L112 VanDerWaalsContact C-N 3.31Å; E110-L112 PolarHBondContact O-N 3.47Å; E110-L113 PolarHBondContact O-N 3.19Å; E110-L113 VanDerWaalsContact O-N 3.11Å; E110-E114 WeakPolarHBondContact O-CB 3.49Å; E110-E114 WeakPolarHBondContact O-CG 3.4Å; E110-E114 PolarHBondContact O-N 2.82Å
111M97.1Very high96.5Very high130 Ų13064.3 Ų64.364%0.6433%0.332SS*.Hα-helixtrans-57.2-40.5176.3-177.4-177.4-64.800113.4D107 S115D107-M111 WeakPolarHBondContact O-CB 3.32Å; D107-M111 PolarHBondContact O-N 3.34Å; M111-S115 PolarHBondContact O-N 3.08Å
112L97.9Very high96.5Very high9 Ų962.5 Ų62.55%0.04732%0.317CS..Hα-helixtrans-69.1-43.6176.6-179.663.9000111.4F19 L89 K91 Q96 L98 L108 V109 E110 E114 S115F19-L112 HydrophobicContact CE1-CG 4.5Å; F19-L112 VanDerWaalsContact CE1-O 3.22Å; F19-L112 WeakPolarHBondContact CE1-O 3.32Å; L89-L112 HydrophobicContact CB-CD2 4.33Å; L89-L112 HydrophobicContact CD2-CD2 3.87Å; L89-L112 HydrophobicContact CG-CD2 3.73Å; K91-L112 HydrophobicContact CB-CD1 4.2Å; Q96-L112 HydrophobicContact CB-CD1 3.44Å; Q96-L112 VanDerWaalsContact CB-CD1 3.44Å; Q96-L112 HydrophobicContact CG-CD1 4.45Å; L98-L112 HydrophobicContact CD1-CB 4.3Å; L98-L112 HydrophobicContact CD1-CD2 4.18Å; L98-L112 HydrophobicContact CG-CB 4.46Å; L98-L112 HydrophobicContact CG-CD2 3.81Å; L108-L112 WeakPolarHBondContact O-CB 3.49Å; L108-L112 PolarHBondContact O-N 2.93Å; V109-L112 PolarHBondContact O-N 3.37Å; E110-L112 VanDerWaalsContact C-N 3.31Å; E110-L112 PolarHBondContact O-N 3.47Å; L112-E114 VanDerWaalsContact C-N 3.27Å; L112-E114 PolarHBondContact O-N 3.24Å; L112-S115 WeakPolarHBondContact O-CB 3.41Å; L112-S115 PolarHBondContact O-N 2.86Å; L112-S115 PolarHBondContact O-OG 3.38Å
113L97Very high96.4Very high9 Ų962.4 Ų62.45%0.04732%0.318CS..Hα-helixtrans-70.4-22.3-177.5-67.2-179000113.2F19 C47 L51 L89 V109 E110F19-L113 HydrophobicContact CB-CD2 3.94Å; F19-L113 HydrophobicContact CD1-CD2 3.65Å; F19-L113 HydrophobicContact CD2-CD2 3.9Å; F19-L113 HydrophobicContact CE1-CD2 4.07Å; F19-L113 HydrophobicContact CE2-CD2 4.3Å; F19-L113 HydrophobicContact CG-CD2 3.54Å; F19-L113 HydrophobicContact CZ-CD2 4.38Å; F19-L113 WeakPolarHBondContact CZ-O 3.36Å; C47-L113 HydrophobicContact CB-CD1 3.74Å; L51-L113 HydrophobicContact CD2-CB 3.92Å; L51-L113 HydrophobicContact CD2-CD2 4.19Å; L51-L113 HydrophobicContact CD2-CG 4.42Å; L89-L113 HydrophobicContact CD2-CD2 4.26Å; V109-L113 HydrophobicContact CG1-CD1 3.84Å; V109-L113 HydrophobicContact CG1-CG 4.29Å; V109-L113 WeakPolarHBondContact O-CB 3.39Å; V109-L113 VanDerWaalsContact O-CG 3.27Å; V109-L113 WeakPolarHBondContact O-CG 3.19Å; V109-L113 PolarHBondContact O-N 3.18Å; E110-L113 PolarHBondContact O-N 3.19Å; E110-L113 VanDerWaalsContact O-N 3.11Å
114E92.1Very high96.2Very high156 Ų15667.6 Ų67.673%0.72935%0.345SS*.THydrogen-bonded Turntrans-90.6-3.5175-68.1173.9-175.300113.7E110 L112E110-E114 WeakPolarHBondContact O-CB 3.49Å; E110-E114 WeakPolarHBondContact O-CG 3.4Å; E110-E114 PolarHBondContact O-N 2.82Å; L112-E114 VanDerWaalsContact C-N 3.27Å; L112-E114 PolarHBondContact O-N 3.24Å
115S84.6Confident96.1Very high66 Ų6671.3 Ų71.346%0.46235%0.351SS..  trans-78.40-17974.30000114.5K91 Q96 M111 L112K91-S115 WeakPolarHBondContact CD-OG 3.49Å; K91-S115 PolarHBondContact NZ-O 2.97Å; K91-S115 PolarHBondContact NZ-OXT 2.77Å; Q96-S115 PolarHBondContact NE2-OG 3.12Å; Q96-S115 PolarHBondContact OE1-OG 3.38Å; M111-S115 PolarHBondContact O-N 3.08Å; L112-S115 WeakPolarHBondContact O-CB 3.41Å; L112-S115 PolarHBondContact O-N 2.86Å; L112-S115 PolarHBondContact O-OG 3.38Å

Retrieved 115 of 115 residues in 85.3 ms (Link to these results)

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