A0A077Z276_TRITR Loading...

Nonribosomal peptide synthase SidD

AlphaFold DB , UniProt , Accession A0A077Z276, 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
1M69.2Low85.5Confident199 Ų199141 Ų14198%0.9872%0.715SS**  01260-165.4176.7-13700107.5
2S79Confident85.4Confident114 Ų114134 Ų13480%0.79769%0.687SS**  trans-106.2144.6172.250.80000109.1
3L82.8Confident85.3Confident145 Ų145132.7 Ų132.776%0.75970%0.695SS**  trans-90.9148.1172.9-68.7175000110K5L3-K5 PolarHBondContact O-N 3.07Å
4P79.4Confident85.1Confident62 Ų62130.9 Ų130.940%0.40367%0.674SS.*  trans-59.2134.2172.625.1-32.9000109.9W14P4-W14 HydrophobicContact CG-CH2 4.07Å; P4-W14 HydrophobicContact CG-CZ3 4.49Å
5K85.1Confident85.4Confident204 Ų204129.9 Ų129.989%0.88767%0.667SS**  trans-104121.2171.9-65.6-176.6-179.8-179.60108.2L3L3-K5 PolarHBondContact O-N 3.07Å
6W84.7Confident85.7Confident156 Ų156126.6 Ų126.659%0.59165%0.647SS**  trans-82.8151.617255.285.1000110.7P12 W14W6-P12 HydrophobicContact CB-CG 4.29Å; W6-P12 HydrophobicContact CD2-CG 4.24Å; W6-P12 HydrophobicContact CE3-CG 4.29Å; W6-P12 HydrophobicContact CG-CG 4.27Å; W6-W14 HydrophobicContact CE3-CH2 4.38Å; W6-W14 AromaticContact CE3-CZ2 3.71Å; W6-W14 HydrophobicContact CE3-CZ2 3.71Å; W6-W14 HydrophobicContact CZ3-CH2 4.43Å; W6-W14 AromaticContact CZ3-CZ2 3.65Å; W6-W14 HydrophobicContact CZ3-CZ2 3.65Å
7H91.5Very high86Confident118 Ų118122.2 Ų122.255%0.54663%0.625SS.*  trans-66.1145.9176-173.6-94.1000110.5K9 A10H7-K9 PolarHBondContact ND1-N 3.42Å; H7-K9 VanDerWaalsContact ND1-N 3.2Å; H7-K9 PolarHBondContact O-N 3.04Å; H7-A10 HydrophobicContact CB-CB 4.13Å; H7-A10 WeakPolarHBondContact O-CB 3.41Å; H7-A10 PolarHBondContact O-N 3.47Å
8P93.9Very high86.3Confident126 Ų126118.7 Ų118.782%0.81861%0.611SS**THydrogen-bonded Turntrans-57-25.9-178.5-28.335.6000115.1
9K95.2Very high86.8Confident189 Ų189113.6 Ų113.682%0.82259%0.585SS**THydrogen-bonded Turntrans-913.3176.3-59.7-176.3177.1-179.90114.2H7H7-K9 PolarHBondContact ND1-N 3.42Å; H7-K9 VanDerWaalsContact ND1-N 3.2Å; H7-K9 PolarHBondContact O-N 3.04Å
10A91.5Very high87.2Confident43 Ų43111.3 Ų111.336%0.35558%0.576SS.*  trans-104.5138.5-177.600000111.2H7H7-A10 HydrophobicContact CB-CB 4.13Å; H7-A10 WeakPolarHBondContact O-CB 3.41Å; H7-A10 PolarHBondContact O-N 3.47Å
11Q87.7Confident87.6Confident195 Ų195106.3 Ų106.391%0.91155%0.551SS**  trans-117.993.6169.4-69.6-174.7-51.400108.7
12P84.9Confident88.7Confident57 Ų5799 Ų9937%0.3752%0.52SS..  trans-69.8139.1-176.226.8-33.2000111.9W6 W14W6-P12 HydrophobicContact CB-CG 4.29Å; W6-P12 HydrophobicContact CD2-CG 4.24Å; W6-P12 HydrophobicContact CE3-CG 4.29Å; W6-P12 HydrophobicContact CG-CG 4.27Å; P12-W14 HydrophobicContact CB-CZ2 4.25Å; P12-W14 HydrophobicContact CG-CZ2 3.83Å
13C83.8Confident89.4Confident117 Ų117101 Ų10179%0.79151%0.51SS*.  trans-93.8113.9165.4-176.60000109.3M15C13-M15 VanDerWaalsContact C-N 3.34Å; C13-M15 PolarHBondContact O-N 2.72Å
14W83.4Confident89.8Confident107 Ų107102.3 Ų102.341%0.40551%0.512SS..  trans-84.470.6-172.8-66.1101.3000112.6P4 W6 P12 L83P4-W14 HydrophobicContact CG-CH2 4.07Å; P4-W14 HydrophobicContact CG-CZ3 4.49Å; W6-W14 HydrophobicContact CE3-CH2 4.38Å; W6-W14 AromaticContact CE3-CZ2 3.71Å; W6-W14 HydrophobicContact CE3-CZ2 3.71Å; W6-W14 HydrophobicContact CZ3-CH2 4.43Å; W6-W14 AromaticContact CZ3-CZ2 3.65Å; W6-W14 HydrophobicContact CZ3-CZ2 3.65Å; P12-W14 HydrophobicContact CB-CZ2 4.25Å; P12-W14 HydrophobicContact CG-CZ2 3.83Å; W14-L83 HydrophobicContact CB-CD1 4.03Å
15M88.5Confident90.5Very high116 Ų116101.2 Ų101.257%0.57151%0.506SS*.SBendtrans-80.6-30.1169.6-172.8-179.7-64.400112.1C13 L83C13-M15 VanDerWaalsContact C-N 3.34Å; C13-M15 PolarHBondContact O-N 2.72Å; M15-L83 PolarHBondContact O-N 3.04Å
16F91.1Very high90.9Very high78 Ų7898.2 Ų98.234%0.34249%0.493SS..EExtended strand (participates in β ladder)trans-134.3143.4-179.8-60-79.2000110.3P18 L80 I81F16-P18 WeakPolarHBondContact O-CD 3.13Å; F16-L80 HydrophobicContact CB-CB 4.13Å; F16-L80 HydrophobicContact CB-CD1 4.36Å; F16-L80 HydrophobicContact CB-CD2 4.11Å; F16-L80 HydrophobicContact CB-CG 4.43Å; F16-L80 HydrophobicContact CD1-CB 4.13Å; F16-L80 HydrophobicContact CD1-CD1 4.48Å; F16-L80 HydrophobicContact CG-CB 4.34Å; F16-L80 HydrophobicContact CG-CD1 4.22Å; F16-I81 CarbonylContact C-O 3.34Å; F16-I81 VanDerWaalsContact CA-O 3.3Å; F16-I81 WeakPolarHBondContact CA-O 3.4Å
17L90.5Very high91.4Very high52 Ų5292 Ų9227%0.27247%0.47SS..EExtended strand (participates in β ladder)trans-93.4111.1167.2-177.863.5000108.7I19 I81 L83L17-I19 HydrophobicContact CD2-CD1 4.46Å; L17-I19 HydrophobicContact CG-CG1 4.35Å; L17-I81 HydrophobicContact CB-CB 4.48Å; L17-I81 PolarHBondContact N-O 2.86Å; L17-I81 PolarHBondContact O-N 3.4Å; L17-L83 HydrophobicContact CB-CD1 4.06Å; L17-L83 HydrophobicContact CB-CD2 4.09Å; L17-L83 HydrophobicContact CB-CG 4.1Å
18P91.7Very high91.6Very high58 Ų5889.7 Ų89.738%0.37746%0.464SS..EExtended strand (participates in β ladder)trans-75.4134.4173.630.8-33.7000111F16 L80F16-P18 WeakPolarHBondContact O-CD 3.13Å; P18-L80 HydrophobicContact CB-CD2 3.96Å
19I94.6Very high91.7Very high22 Ų2285.8 Ų85.811%0.11343%0.434CS..EExtended strand (participates in β ladder)trans-127.9126.2176.2-57.8-176000108L17 S78 F79 I81 F106L17-I19 HydrophobicContact CD2-CD1 4.46Å; L17-I19 HydrophobicContact CG-CG1 4.35Å; I19-S78 CarbonylContact O-C 3.54Å; I19-S78 WeakPolarHBondContact O-CA 3.34Å; I19-S78 WeakPolarHBondContact O-CB 3.36Å; I19-F79 HydrophobicContact CB-CD1 4.24Å; I19-F79 HydrophobicContact CB-CE1 3.79Å; I19-F79 HydrophobicContact CB-CE2 4.22Å; I19-F79 HydrophobicContact CB-CZ 3.79Å; I19-F79 HydrophobicContact CD1-CE2 4.1Å; I19-F79 HydrophobicContact CD1-CZ 4Å; I19-F79 HydrophobicContact CG1-CZ 4.44Å; I19-F79 HydrophobicContact CG2-CD1 4.43Å; I19-F79 HydrophobicContact CG2-CE1 3.6Å; I19-F79 HydrophobicContact CG2-CZ 3.71Å; I19-F79 PolarHBondContact N-O 3.24Å; I19-F79 PolarHBondContact O-N 3.29Å; I19-I81 HydrophobicContact CD1-CD1 3.55Å; I19-I81 HydrophobicContact CD1-CG1 4.1Å; I19-F106 HydrophobicContact CD1-CE1 4.19Å; I19-F106 HydrophobicContact CD1-CE2 3.95Å; I19-F106 HydrophobicContact CD1-CZ 3.34Å
20T95.1Very high91.8Very high67 Ų6781.4 Ų81.441%0.41142%0.417SS..EExtended strand (participates in β ladder)trans-118.8127.6178.6-54.10000109.6F73 H77 S78T20-F73 HydrophobicContact CG2-CD1 4.41Å; T20-F73 HydrophobicContact CG2-CE1 3.5Å; T20-F73 HydrophobicContact CG2-CZ 3.6Å; T20-H77 WeakPolarHBondContact CA-O 3.24Å; T20-H77 HydrophobicContact CG2-CB 4.16Å; T20-S78 WeakPolarHBondContact CB-OG 3.4Å; T20-S78 WeakPolarHBondContact CG2-OG 3.29Å; T20-S78 PolarHBondContact OG1-OG 2.83Å
21V95.8Very high92.1Very high7 Ų784 Ų844%0.04242%0.421CS..  trans-92.5119.3175.3179.60000109S25 F27 K29 L32 H77V21-S25 WeakPolarHBondContact CG1-OG 3.41Å; V21-F27 HydrophobicContact CB-CE2 4.49Å; V21-F27 HydrophobicContact CG1-CD2 3.94Å; V21-F27 HydrophobicContact CG1-CE2 3.66Å; V21-F27 HydrophobicContact CG1-CZ 4.41Å; V21-F27 WeakPolarHBondContact CG1-O 3.33Å; V21-F27 HydrophobicContact CG2-CE2 3.96Å; V21-K29 HydrophobicContact CB-CB 4.45Å; V21-K29 HydrophobicContact CG2-CB 4.37Å; V21-L32 HydrophobicContact CG2-CD2 3.82Å; V21-H77 PolarHBondContact N-O 3.07Å; V21-H77 WeakPolarHBondContact O-CB 3.44Å; V21-H77 PolarHBondContact O-ND1 2.93Å
22S93.6Very high92.6Very high47 Ų4775 Ų7533%0.32938%0.379SS..  trans-58.1148.2179-176.70000111.3E24 S25S22-E24 PolarHBondContact O-N 3.2Å; S22-E24 PolarHBondContact OG-N 3.24Å; S22-E24 PolarHBondContact OG-OE2 3.21Å; S22-S25 PolarHBondContact N-OG 3.32Å; S22-S25 WeakPolarHBondContact O-CB 3.47Å; S22-S25 PolarHBondContact O-N 3.25Å; S22-S25 PolarHBondContact O-OG 2.95Å
23R91.9Very high93.2Very high155 Ų15572.7 Ų72.759%0.58536%0.364SS*.THydrogen-bonded Turntrans-56.1-31.3169.5-79170.4-176.5-178.53.6112.6S25 F73 H77R23-S25 VanDerWaalsContact C-N 3.26Å; R23-S25 PolarHBondContact O-N 2.95Å; R23-F73 HydrophobicContact CG-CD2 4.31Å; R23-F73 HydrophobicContact CG-CE2 3.92Å; R23-H77 VanDerWaalsContact CG-CE1 3.46Å; R23-H77 WeakPolarHBondContact CG-CE1 3.41Å
24E92.6Very high93.9Very high172 Ų17270.8 Ų70.880%0.80435%0.346SS*.THydrogen-bonded Turntrans-84.53.1178.5-46.8106.9-175.100113.6S22S22-E24 PolarHBondContact O-N 3.2Å; S22-E24 PolarHBondContact OG-N 3.24Å; S22-E24 PolarHBondContact OG-OE2 3.21Å
25S92.6Very high94.6Very high40 Ų4067.3 Ų67.328%0.2833%0.334SS..SBendtrans-68.3142.4-180-51.80000110.7V21 S22 R23 F27V21-S25 WeakPolarHBondContact CG1-OG 3.41Å; S22-S25 PolarHBondContact N-OG 3.32Å; S22-S25 WeakPolarHBondContact O-CB 3.47Å; S22-S25 PolarHBondContact O-N 3.25Å; S22-S25 PolarHBondContact O-OG 2.95Å; R23-S25 VanDerWaalsContact C-N 3.26Å; R23-S25 PolarHBondContact O-N 2.95Å; S25-F27 WeakPolarHBondContact CB-O 3.35Å; S25-F27 PolarHBondContact O-N 3.08Å
26K94Very high95.1Very high140 Ų14061.8 Ų61.861%0.60931%0.307SS*.SBendtrans-65.84.9173.6-63.2-173.6-178.6-1750114.2K113 C114 K115K26-K113 VanDerWaalsContact CD-O 3.24Å; K26-K113 WeakPolarHBondContact CD-O 3.4Å; K26-C114 PolarHBondContact NZ-O 2.86Å; K26-K115 VanDerWaalsContact NZ-C 3.26Å; K26-K115 PolarHBondContact NZ-O 3.29Å; K26-K115 PolarHBondContact NZ-OXT 3.43Å
27F95.6Very high95.5Very high26 Ų2662.3 Ų62.311%0.11431%0.311CS..SBendtrans-148.3158.1-179.459.9-92.6000109.9V21 S25 L32 Y109 L110 K113V21-F27 HydrophobicContact CB-CE2 4.49Å; V21-F27 HydrophobicContact CG1-CD2 3.94Å; V21-F27 HydrophobicContact CG1-CE2 3.66Å; V21-F27 HydrophobicContact CG1-CZ 4.41Å; V21-F27 WeakPolarHBondContact CG1-O 3.33Å; V21-F27 HydrophobicContact CG2-CE2 3.96Å; S25-F27 WeakPolarHBondContact CB-O 3.35Å; S25-F27 PolarHBondContact O-N 3.08Å; F27-L32 HydrophobicContact CD2-CB 4.24Å; F27-L32 HydrophobicContact CE2-CB 4.15Å; F27-L32 HydrophobicContact CE2-CD2 4Å; F27-Y109 HydrophobicContact CB-CE1 4.39Å; F27-Y109 HydrophobicContact CD1-CE1 4.08Å; F27-Y109 AromaticContact CD2-CE1 3.65Å; F27-Y109 HydrophobicContact CD2-CE1 3.65Å; F27-Y109 HydrophobicContact CE1-CE1 4.26Å; F27-Y109 AromaticContact CE2-CE1 3.84Å; F27-Y109 HydrophobicContact CE2-CE1 3.84Å; F27-Y109 AromaticContact CG-CE1 3.77Å; F27-Y109 HydrophobicContact CG-CE1 3.77Å; F27-Y109 HydrophobicContact CZ-CE1 4.14Å; F27-L110 HydrophobicContact CE1-CD2 3.73Å; F27-L110 HydrophobicContact CZ-CD2 3.79Å; F27-K113 HydrophobicContact CB-CG 4.41Å; F27-K113 HydrophobicContact CD1-CB 3.88Å; F27-K113 HydrophobicContact CD1-CG 4.41Å
28T96.2Very high95.8Very high70 Ų7064.2 Ų64.243%0.42933%0.328SS..  trans-90.6161.3178.464.20000111.2Q30 H31 L32T28-Q30 PolarHBondContact O-N 3.4Å; T28-H31 PolarHBondContact O-N 3.07Å; T28-H31 VanDerWaalsContact OG1-CG 3.28Å; T28-H31 PolarHBondContact OG1-N 3.16Å; T28-H31 PolarHBondContact OG1-ND1 2.84Å; T28-L32 PolarHBondContact O-N 3.26Å
29K95.9Very high96.1Very high44 Ų4465.7 Ų65.719%0.19133%0.328CS..Hα-helixtrans-48.8-48.8167.6-178.9-164.971.5-163.60111.2V21 H31 L32 V33 D75 D76 S78 F79V21-K29 HydrophobicContact CB-CB 4.45Å; V21-K29 HydrophobicContact CG2-CB 4.37Å; K29-H31 PolarHBondContact O-N 3.38Å; K29-L32 PolarHBondContact O-N 2.91Å; K29-L32 VanDerWaalsContact O-N 3.14Å; K29-V33 HydrophobicContact CG-CG2 4.31Å; K29-V33 WeakPolarHBondContact O-CG2 3.31Å; K29-V33 PolarHBondContact O-N 2.64Å; K29-D75 PolarHBondContact NZ-O 3.22Å; K29-D76 WeakPolarHBondContact CD-O 3.46Å; K29-D76 WeakPolarHBondContact CE-O 3.35Å; K29-D76 PolarHBondContact NZ-O 3.41Å; K29-S78 WeakPolarHBondContact CD-O 3.4Å; K29-F79 HydrophobicContact CD-CB 4.47Å; K29-F79 HydrophobicContact CD-CD1 4.41Å; K29-F79 HydrophobicContact CG-CD1 3.81Å; K29-F79 HydrophobicContact CG-CE1 4.48Å
30Q97.5Very high96.2Very high96 Ų9667.7 Ų67.745%0.44936%0.355SS..Hα-helixtrans-60.7-45.3-175.1-16660.146.700111.9T28 L32 V33 D34T28-Q30 PolarHBondContact O-N 3.4Å; Q30-L32 VanDerWaalsContact C-N 3.26Å; Q30-L32 PolarHBondContact O-N 3.37Å; Q30-V33 WeakPolarHBondContact O-CB 3.29Å; Q30-V33 PolarHBondContact O-N 3.09Å; Q30-V33 VanDerWaalsContact O-N 3.14Å; Q30-D34 PolarHBondContact NE2-OD1 3.44Å; Q30-D34 WeakPolarHBondContact O-CB 3.21Å; Q30-D34 PolarHBondContact O-N 3.37Å
31H97.6Very high96.3Very high98 Ų9865.3 Ų65.345%0.45434%0.34SS..Hα-helixtrans-60.8-35.4177.9-66.1163.8000113.2T28 K29 F35 Y109T28-H31 PolarHBondContact O-N 3.07Å; T28-H31 VanDerWaalsContact OG1-CG 3.28Å; T28-H31 PolarHBondContact OG1-N 3.16Å; T28-H31 PolarHBondContact OG1-ND1 2.84Å; K29-H31 PolarHBondContact O-N 3.38Å; H31-F35 WeakPolarHBondContact O-CB 3.23Å; H31-F35 PolarHBondContact O-N 2.98Å; H31-F35 VanDerWaalsContact O-N 3.1Å; H31-Y109 VanDerWaalsContact C-OH 3.28Å; H31-Y109 WeakPolarHBondContact CB-OH 3.25Å; H31-Y109 PolarHBondContact O-OH 3.24Å
32L97.5Very high96.3Very high5 Ų570.8 Ų70.83%0.02637%0.365CS..Hα-helixtrans-72.1-41.2176.4173.559.5000111.4V21 F27 T28 K29 Q30 F35 L36 F79 F106 Y109V21-L32 HydrophobicContact CG2-CD2 3.82Å; F27-L32 HydrophobicContact CD2-CB 4.24Å; F27-L32 HydrophobicContact CE2-CB 4.15Å; F27-L32 HydrophobicContact CE2-CD2 4Å; T28-L32 PolarHBondContact O-N 3.26Å; K29-L32 PolarHBondContact O-N 2.91Å; K29-L32 VanDerWaalsContact O-N 3.14Å; Q30-L32 VanDerWaalsContact C-N 3.26Å; Q30-L32 PolarHBondContact O-N 3.37Å; L32-F35 PolarHBondContact O-N 3.49Å; L32-L36 HydrophobicContact CD1-CD1 4.09Å; L32-L36 HydrophobicContact CD1-CG 4.14Å; L32-L36 HydrophobicContact CG-CD1 4.22Å; L32-L36 WeakPolarHBondContact O-CG 3.5Å; L32-L36 PolarHBondContact O-N 3.1Å; L32-F79 HydrophobicContact CD2-CE1 3.81Å; L32-F79 HydrophobicContact CD2-CZ 3.82Å; L32-F79 HydrophobicContact CG-CE1 4.23Å; L32-F79 HydrophobicContact CG-CZ 4Å; L32-F106 HydrophobicContact CD1-CD1 4.24Å; L32-F106 HydrophobicContact CD1-CE1 3.84Å; L32-F106 HydrophobicContact CD2-CE1 3.96Å; L32-F106 HydrophobicContact CG-CE1 4.35Å; L32-Y109 HydrophobicContact CB-CE1 3.96Å; L32-Y109 HydrophobicContact CD1-CD1 3.62Å; L32-Y109 HydrophobicContact CD1-CE1 3.83Å; L32-Y109 HydrophobicContact CD1-CG 4Å; L32-Y109 HydrophobicContact CG-CE1 4.43Å; L32-Y109 PolarHBondContact N-OH 3.22Å
33V98.4Very high96.4Very high10 Ų1069 Ų696%0.06135%0.352CS..Hα-helixtrans-58.4-53.5173.3164.10000110.4K29 Q30 F35 L36 E37 T43 F79K29-V33 HydrophobicContact CG-CG2 4.31Å; K29-V33 WeakPolarHBondContact O-CG2 3.31Å; K29-V33 PolarHBondContact O-N 2.64Å; Q30-V33 WeakPolarHBondContact O-CB 3.29Å; Q30-V33 PolarHBondContact O-N 3.09Å; Q30-V33 VanDerWaalsContact O-N 3.14Å; V33-F35 VanDerWaalsContact C-N 3.26Å; V33-F35 PolarHBondContact O-N 3.49Å; V33-L36 PolarHBondContact O-N 3.05Å; V33-L36 VanDerWaalsContact O-N 3.07Å; V33-E37 HydrophobicContact CG1-CG 4.38Å; V33-E37 WeakPolarHBondContact O-CG 3.45Å; V33-E37 PolarHBondContact O-N 3.42Å; V33-T43 HydrophobicContact CG1-CG2 4.4Å; V33-T43 VanDerWaalsContact CG1-OG1 3.3Å; V33-T43 WeakPolarHBondContact CG1-OG1 3.21Å; V33-T43 HydrophobicContact CG2-CG2 4.4Å; V33-F79 HydrophobicContact CG2-CB 4.17Å; V33-F79 HydrophobicContact CG2-CD1 3.94Å; V33-F79 HydrophobicContact CG2-CD2 4.05Å; V33-F79 HydrophobicContact CG2-CE1 4.29Å; V33-F79 HydrophobicContact CG2-CE2 4.39Å; V33-F79 HydrophobicContact CG2-CG 3.79Å; V33-F79 HydrophobicContact CG2-CZ 4.49Å
34D98.4Very high96.6Very high77 Ų7767.2 Ų67.241%0.41235%0.346SS..Hα-helixtrans-57.3-41.3-179.7-60.5-21.1000111.3Q30 S38Q30-D34 PolarHBondContact NE2-OD1 3.44Å; Q30-D34 WeakPolarHBondContact O-CB 3.21Å; Q30-D34 PolarHBondContact O-N 3.37Å; D34-S38 VanDerWaalsContact O-CB 3.26Å; D34-S38 WeakPolarHBondContact O-CB 3.26Å; D34-S38 PolarHBondContact O-N 3.02Å; D34-S38 PolarHBondContact O-OG 3.41Å
35F98.4Very high96.7Very high34 Ų3463.5 Ų63.515%0.14934%0.337CS..Hα-helixtrans-61.9-50.2175.6171.2-97.6000111.9H31 L32 V33 E37 S38 K39 L105 Q108 Y109H31-F35 WeakPolarHBondContact O-CB 3.23Å; H31-F35 PolarHBondContact O-N 2.98Å; H31-F35 VanDerWaalsContact O-N 3.1Å; L32-F35 PolarHBondContact O-N 3.49Å; V33-F35 VanDerWaalsContact C-N 3.26Å; V33-F35 PolarHBondContact O-N 3.49Å; F35-E37 VanDerWaalsContact C-N 3.34Å; F35-E37 PolarHBondContact O-N 2.85Å; F35-S38 PolarHBondContact O-N 2.89Å; F35-S38 PolarHBondContact O-OG 2.88Å; F35-K39 HydrophobicContact CE2-CG 4.37Å; F35-K39 HydrophobicContact CZ-CG 4.29Å; F35-K39 WeakPolarHBondContact O-CG 3.48Å; F35-K39 PolarHBondContact O-N 3.31Å; F35-L105 HydrophobicContact CE1-CB 4.22Å; F35-L105 HydrophobicContact CE1-CD2 4.32Å; F35-L105 WeakPolarHBondContact CE1-O 3.44Å; F35-L105 HydrophobicContact CZ-CD2 4.23Å; F35-Q108 HydrophobicContact CZ-CG 4.34Å; F35-Y109 HydrophobicContact CB-CD2 3.61Å; F35-Y109 HydrophobicContact CB-CE2 3.55Å; F35-Y109 AromaticContact CD1-CD2 3.45Å; F35-Y109 HydrophobicContact CD1-CD2 3.45Å; F35-Y109 VanDerWaalsContact CD1-CD2 3.45Å; F35-Y109 HydrophobicContact CD1-CE2 4.27Å; F35-Y109 AromaticContact CD1-CG 3.9Å; F35-Y109 HydrophobicContact CD1-CG 3.9Å; F35-Y109 AromaticContact CD2-CD2 3.68Å; F35-Y109 HydrophobicContact CD2-CD2 3.68Å; F35-Y109 HydrophobicContact CD2-CE2 4.26Å; F35-Y109 HydrophobicContact CE1-CD2 4.01Å; F35-Y109 HydrophobicContact CE1-CG 4.21Å; F35-Y109 HydrophobicContact CE2-CD2 4.19Å; F35-Y109 AromaticContact CG-CD2 3.27Å; F35-Y109 HydrophobicContact CG-CD2 3.27Å; F35-Y109 AromaticContact CG-CE2 3.78Å; F35-Y109 HydrophobicContact CG-CE2 3.78Å; F35-Y109 HydrophobicContact CG-CG 4.18Å; F35-Y109 HydrophobicContact CZ-CD2 4.33Å
36L98.5Very high96.7Very high0 Ų063.3 Ų63.30%033%0.334CS..Hα-helixtrans-61.7-44-179.4-72.4173.9000111.2L32 V33 K39 G40 V41 T43 F79 I81 L102 L105 F106L32-L36 HydrophobicContact CD1-CD1 4.09Å; L32-L36 HydrophobicContact CD1-CG 4.14Å; L32-L36 HydrophobicContact CG-CD1 4.22Å; L32-L36 WeakPolarHBondContact O-CG 3.5Å; L32-L36 PolarHBondContact O-N 3.1Å; V33-L36 PolarHBondContact O-N 3.05Å; V33-L36 VanDerWaalsContact O-N 3.07Å; L36-K39 CarbonylContact O-C 3.59Å; L36-K39 WeakPolarHBondContact O-CA 3.32Å; L36-K39 WeakPolarHBondContact O-CB 3.41Å; L36-K39 PolarHBondContact O-N 3.13Å; L36-G40 PolarHBondContact O-N 3.1Å; L36-V41 CarbonylContact C-O 3.36Å; L36-V41 HydrophobicContact CB-CB 4.09Å; L36-V41 HydrophobicContact CB-CG1 4.38Å; L36-V41 HydrophobicContact CD2-CB 4.43Å; L36-V41 PolarHBondContact O-N 3.11Å; L36-T43 HydrophobicContact CB-CG2 4.16Å; L36-T43 HydrophobicContact CD1-CG2 4.23Å; L36-F79 HydrophobicContact CD1-CE2 3.84Å; L36-F79 HydrophobicContact CD1-CZ 3.91Å; L36-I81 HydrophobicContact CD1-CD1 4.2Å; L36-L102 HydrophobicContact CD2-CD1 4.4Å; L36-L105 HydrophobicContact CD2-CB 4.27Å; L36-F106 HydrophobicContact CD1-CE1 4.29Å; L36-F106 HydrophobicContact CD1-CZ 3.85Å; L36-F106 HydrophobicContact CD2-CZ 4.45Å
37E98.5Very high96.3Very high89 Ų8962.4 Ų62.442%0.41634%0.34SS..Hα-helixtrans-69-36.7179.8-68.5-172.4176.200112.3V33 F35 K39 G40 V41 T43V33-E37 HydrophobicContact CG1-CG 4.38Å; V33-E37 WeakPolarHBondContact O-CG 3.45Å; V33-E37 PolarHBondContact O-N 3.42Å; F35-E37 VanDerWaalsContact C-N 3.34Å; F35-E37 PolarHBondContact O-N 2.85Å; E37-K39 PolarHBondContact O-N 3.38Å; E37-K39 VanDerWaalsContact O-N 3.11Å; E37-G40 PolarHBondContact O-N 2.58Å; E37-V41 WeakPolarHBondContact CA-O 3.4Å; E37-V41 PolarHBondContact N-O 3.27Å; E37-T43 HydrophobicContact CG-CG2 4.16Å; E37-T43 PolarHBondContact OE1-N 2.89Å; E37-T43 PolarHBondContact OE1-OG1 3.26Å
38S98.2Very high95.9Very high91 Ų9164.7 Ų64.764%0.63636%0.356SS*.Hα-helixtrans-60.9-20.6170.8800000113.1D34 F35D34-S38 VanDerWaalsContact O-CB 3.26Å; D34-S38 WeakPolarHBondContact O-CB 3.26Å; D34-S38 PolarHBondContact O-N 3.02Å; D34-S38 PolarHBondContact O-OG 3.41Å; F35-S38 PolarHBondContact O-N 2.89Å; F35-S38 PolarHBondContact O-OG 2.88Å
39K97.9Very high95.6Very high89 Ų8962.2 Ų62.239%0.38734%0.343SS..THydrogen-bonded Turntrans-99.310.3174.5-59.2-65.7177.7-171.30111.8F35 L36 E37 V41 R101 L105F35-K39 HydrophobicContact CE2-CG 4.37Å; F35-K39 HydrophobicContact CZ-CG 4.29Å; F35-K39 WeakPolarHBondContact O-CG 3.48Å; F35-K39 PolarHBondContact O-N 3.31Å; L36-K39 CarbonylContact O-C 3.59Å; L36-K39 WeakPolarHBondContact O-CA 3.32Å; L36-K39 WeakPolarHBondContact O-CB 3.41Å; L36-K39 PolarHBondContact O-N 3.13Å; E37-K39 PolarHBondContact O-N 3.38Å; E37-K39 VanDerWaalsContact O-N 3.11Å; K39-V41 VanDerWaalsContact C-N 3.27Å; K39-V41 PolarHBondContact O-N 3.04Å; K39-R101 PolarHBondContact O-NH2 3.49Å; K39-L105 HydrophobicContact CB-CD1 4.1Å; K39-L105 HydrophobicContact CB-CD2 4Å; K39-L105 HydrophobicContact CD-CD2 4.34Å; K39-L105 HydrophobicContact CG-CD2 3.85Å
40G96.4Very high95.5Very high65 Ų6560.3 Ų60.367%0.6734%0.335SS*.THydrogen-bonded Turntrans68.921.6179.300000114.2L36 E37L36-G40 PolarHBondContact O-N 3.1Å; E37-G40 PolarHBondContact O-N 2.58Å
41V96Very high95.3Very high16 Ų1660.2 Ų60.210%0.09734%0.338CS..  trans-93.1106.3163.7177.40000107.2L36 E37 K39 I81 L102 L105L36-V41 CarbonylContact C-O 3.36Å; L36-V41 HydrophobicContact CB-CB 4.09Å; L36-V41 HydrophobicContact CB-CG1 4.38Å; L36-V41 HydrophobicContact CD2-CB 4.43Å; L36-V41 PolarHBondContact O-N 3.11Å; E37-V41 WeakPolarHBondContact CA-O 3.4Å; E37-V41 PolarHBondContact N-O 3.27Å; K39-V41 VanDerWaalsContact C-N 3.27Å; K39-V41 PolarHBondContact O-N 3.04Å; V41-I81 HydrophobicContact CG1-CD1 4.38Å; V41-L102 HydrophobicContact CG1-CD1 3.94Å; V41-L102 HydrophobicContact CG2-CD1 4.45Å; V41-L105 HydrophobicContact CG2-CD1 3.51Å
42E95.7Very high95Very high122 Ų12257.1 Ų57.157%0.5732%0.323SS*.  trans-69.4135.6178.4-172.6176.8-156.600111.3R44E42-R44 IonicContact OE1-CZ 2.73Å; E42-R44 IonicContact OE1-NE 3.87Å; E42-R44 PolarHBondContact OE1-NE 3.45Å; E42-R44 VanDerWaalsContact OE1-NE 3.1Å; E42-R44 IonicContact OE1-NH2 3.59Å; E42-R44 PolarHBondContact OE1-NH2 2.71Å; E42-R44 IonicContact OE2-CZ 3.1Å; E42-R44 IonicContact OE2-NE 2.73Å; E42-R44 IonicContact OE2-NH2 3.21Å; E42-R44 PolarHBondContact OE2-NH2 2.86Å
43T97Very high94.7Very high10 Ų1061.8 Ų61.86%0.06134%0.343CS..  trans-113.6164.6173.179.90000111V33 L36 E37 F79 L80V33-T43 HydrophobicContact CG1-CG2 4.4Å; V33-T43 VanDerWaalsContact CG1-OG1 3.3Å; V33-T43 WeakPolarHBondContact CG1-OG1 3.21Å; V33-T43 HydrophobicContact CG2-CG2 4.4Å; L36-T43 HydrophobicContact CB-CG2 4.16Å; L36-T43 HydrophobicContact CD1-CG2 4.23Å; E37-T43 HydrophobicContact CG-CG2 4.16Å; E37-T43 PolarHBondContact OE1-N 2.89Å; E37-T43 PolarHBondContact OE1-OG1 3.26Å; T43-F79 HydrophobicContact CG2-CD2 3.88Å; T43-F79 HydrophobicContact CG2-CE2 3.88Å; T43-L80 CarbonylContact C-O 3.58Å; T43-L80 WeakPolarHBondContact CA-O 3.3Å
44R95.8Very high94.5Very high117 Ų11765.3 Ų65.344%0.44236%0.359SS..EExtended strand (participates in β ladder)trans-134.2142.1172.2-61.4-66.216690.2-2.1110.1E42 F79 L80E42-R44 IonicContact OE1-CZ 2.73Å; E42-R44 IonicContact OE1-NE 3.87Å; E42-R44 PolarHBondContact OE1-NE 3.45Å; E42-R44 VanDerWaalsContact OE1-NE 3.1Å; E42-R44 IonicContact OE1-NH2 3.59Å; E42-R44 PolarHBondContact OE1-NH2 2.71Å; E42-R44 IonicContact OE2-CZ 3.1Å; E42-R44 IonicContact OE2-NE 2.73Å; E42-R44 IonicContact OE2-NH2 3.21Å; E42-R44 PolarHBondContact OE2-NH2 2.86Å; R44-F79 CarbonylContact O-C 3.53Å; R44-F79 WeakPolarHBondContact O-CA 3.35Å; R44-L80 HydrophobicContact CB-CB 4.32Å; R44-L80 PolarHBondContact N-O 2.89Å; R44-L80 PolarHBondContact O-N 3.39Å
45P94.3Very high94.2Very high95 Ų9566.4 Ų66.462%0.61737%0.37SS*.EExtended strand (participates in β ladder)trans-62.9161.2168.128.8-34.4000110.4V47P45-V47 PolarHBondContact O-N 3.41Å; P45-V47 VanDerWaalsContact O-N 3.14Å
46V92.6Very high94Very high36 Ų3667.6 Ų67.622%0.21839%0.386CS..  trans-64.7115.6168.2-1800000107.7V48 G49 V74 L80V46-V48 PolarHBondContact O-N 3.47Å; V46-G49 PolarHBondContact O-N 2.89Å; V46-V74 HydrophobicContact CG1-CG1 4.22Å; V46-V74 HydrophobicContact CG2-CG1 4.04Å; V46-L80 HydrophobicContact CG2-CG 4.48Å
47V85.9Confident93.7Very high121 Ų12167.7 Ų67.773%0.73339%0.387SS*.SBendtrans-48.4-52.6-162.6178.70000114.1P45P45-V47 PolarHBondContact O-N 3.41Å; P45-V47 VanDerWaalsContact O-N 3.14Å
48V87.9Confident93.4Very high74 Ų7470.4 Ų70.445%0.44840%0.4SS..SBendtrans-91.1-26.3-179.1177.50000111.5V46 D50 L51 Q54V46-V48 PolarHBondContact O-N 3.47Å; V48-D50 PolarHBondContact O-N 3.07Å; V48-L51 HydrophobicContact CG1-CD2 3.27Å; V48-L51 HydrophobicContact CG1-CG 3.51Å; V48-Q54 PolarHBondContact O-NE2 3Å
49G90Very high93.4Very high17 Ų1773.4 Ų73.418%0.17540%0.403CS..  trans58.2-134.5-176.800000112.1V46 L51 D75V46-G49 PolarHBondContact O-N 2.89Å; G49-L51 PolarHBondContact O-N 3.07Å; G49-D75 WeakPolarHBondContact CA-OD1 3.12Å
50D93.8Very high93.2Very high4 Ų473.9 Ų73.92%0.02141%0.405CS..  trans-84.5109.6171.5-174.720.8000110.1V48 K52 K53 T71 E72 D75V48-D50 PolarHBondContact O-N 3.07Å; D50-K52 PolarHBondContact O-N 2.81Å; D50-K52 WeakPolarHBondContact OD1-CE 3.37Å; D50-K52 WeakPolarHBondContact OD2-CE 3.47Å; D50-K52 IonicContact OD2-NZ 2.86Å; D50-K53 HydrophobicContact CB-CD 4.09Å; D50-K53 HydrophobicContact CB-CG 4.08Å; D50-K53 WeakPolarHBondContact O-CB 3.49Å; D50-K53 PolarHBondContact O-N 3.47Å; D50-T71 WeakPolarHBondContact OD1-CB 3.17Å; D50-T71 PolarHBondContact OD1-OG1 3.01Å; D50-E72 WeakPolarHBondContact OD2-CG 3.46Å; D50-D75 HydrophobicContact CB-CB 3.97Å
51L92.5Very high93Very high95 Ų9577.9 Ų77.950%0.49741%0.407SS..G310 helixtrans-53.9-26.7-178.8-89.5171.8000113.3V48 G49 K53 Q54 A57 L63V48-L51 HydrophobicContact CG1-CD2 3.27Å; V48-L51 HydrophobicContact CG1-CG 3.51Å; G49-L51 PolarHBondContact O-N 3.07Å; L51-K53 VanDerWaalsContact C-N 3.27Å; L51-K53 PolarHBondContact O-N 3.24Å; L51-Q54 HydrophobicContact CD2-CG 4.42Å; L51-Q54 WeakPolarHBondContact O-CB 3.49Å; L51-Q54 PolarHBondContact O-N 3.44Å; L51-A57 WeakPolarHBondContact O-CB 3.19Å; L51-L63 HydrophobicContact CB-CD1 3.98Å; L51-L63 HydrophobicContact CB-CD2 4.2Å
52K92.4Very high92.8Very high33 Ų3384.9 Ų84.914%0.14344%0.436CS..G310 helixtrans-67.5-26.7178.3-53.1-173.9-64.1179.80113.6D50 Q54 A57 L63 G66 T68 E72D50-K52 PolarHBondContact O-N 2.81Å; D50-K52 WeakPolarHBondContact OD1-CE 3.37Å; D50-K52 WeakPolarHBondContact OD2-CE 3.47Å; D50-K52 IonicContact OD2-NZ 2.86Å; K52-Q54 VanDerWaalsContact C-N 3.27Å; K52-A57 WeakPolarHBondContact O-CB 3.18Å; K52-L63 VanDerWaalsContact CD-O 3.25Å; K52-L63 WeakPolarHBondContact CD-O 3.33Å; K52-L63 HydrophobicContact CG-CD1 4.25Å; K52-L63 HydrophobicContact CG-CG 4.38Å; K52-L63 WeakPolarHBondContact CG-O 3.4Å; K52-G66 WeakPolarHBondContact CD-O 3.18Å; K52-G66 PolarHBondContact NZ-O 3.33Å; K52-T68 WeakPolarHBondContact CD-OG1 3.47Å; K52-T68 WeakPolarHBondContact CE-OG1 3.38Å; K52-T68 PolarHBondContact NZ-OG1 3.44Å; K52-T68 VanDerWaalsContact NZ-OG1 3.1Å; K52-E72 IonicContact NZ-OE1 3.91Å; K52-E72 PolarHBondContact NZ-OE1 3.26Å
53K91.3Very high92.6Very high103 Ų10381.1 Ų81.145%0.44842%0.42SS..G310 helixtrans-82-8.5177.8-60.7-178-171.2170.50112.2D50 L51 D75 D76D50-K53 HydrophobicContact CB-CD 4.09Å; D50-K53 HydrophobicContact CB-CG 4.08Å; D50-K53 WeakPolarHBondContact O-CB 3.49Å; D50-K53 PolarHBondContact O-N 3.47Å; L51-K53 VanDerWaalsContact C-N 3.27Å; L51-K53 PolarHBondContact O-N 3.24Å; K53-D75 VanDerWaalsContact CD-OD2 3.29Å; K53-D75 WeakPolarHBondContact CD-OD2 3.32Å; K53-D75 WeakPolarHBondContact CE-OD2 3.03Å; K53-D75 IonicContact NZ-OD2 2.65Å; K53-D75 PolarHBondContact NZ-OD2 3.34Å; K53-D76 IonicContact NZ-OD1 3.67Å; K53-D76 PolarHBondContact NZ-OD1 2.91Å; K53-D76 IonicContact NZ-OD2 2.58Å
54Q92.5Very high92.2Very high83 Ų8387.8 Ų87.839%0.38844%0.444SS..SBendtrans-78139.6176.4-58.5-62.7-25.700110.2V48 L51 K52 A56 A57V48-Q54 PolarHBondContact O-NE2 3Å; L51-Q54 HydrophobicContact CD2-CG 4.42Å; L51-Q54 WeakPolarHBondContact O-CB 3.49Å; L51-Q54 PolarHBondContact O-N 3.44Å; K52-Q54 VanDerWaalsContact C-N 3.27Å; Q54-A56 PolarHBondContact O-N 3.41Å; Q54-A56 VanDerWaalsContact O-N 3.1Å; Q54-A57 WeakPolarHBondContact O-CB 3.3Å; Q54-A57 PolarHBondContact O-N 2.9Å
55P93Very high91.9Very high100 Ų10086.9 Ų86.965%0.64945%0.448SS*.G310 helixtrans-54.2-35.4-178.8-28.334.9000113.9A57 E58P55-A57 PolarHBondContact O-N 2.74Å; P55-A57 VanDerWaalsContact O-N 3.11Å; P55-E58 WeakPolarHBondContact O-CB 3.49Å; P55-E58 WeakPolarHBondContact O-CG 3.36Å; P55-E58 PolarHBondContact O-N 3.31Å; P55-E58 VanDerWaalsContact O-N 3.16Å
56A93.4Very high91.7Very high59 Ų5983.4 Ų83.449%0.48843%0.429SS..G310 helixtrans-61.1-22.5178.400000113.5Q54 E58 H59 F60Q54-A56 PolarHBondContact O-N 3.41Å; Q54-A56 VanDerWaalsContact O-N 3.1Å; A56-E58 PolarHBondContact O-N 3.3Å; A56-H59 PolarHBondContact O-N 2.84Å; A56-F60 WeakPolarHBondContact O-CD2 3.49Å
57A92.2Very high91.6Very high2 Ų288.4 Ų88.42%0.01746%0.455CS..G310 helixtrans-63.9-22.3178.500000113.1L51 K52 Q54 P55 H59 F60 L63L51-A57 WeakPolarHBondContact O-CB 3.19Å; K52-A57 WeakPolarHBondContact O-CB 3.18Å; Q54-A57 WeakPolarHBondContact O-CB 3.3Å; Q54-A57 PolarHBondContact O-N 2.9Å; P55-A57 PolarHBondContact O-N 2.74Å; P55-A57 VanDerWaalsContact O-N 3.11Å; A57-H59 PolarHBondContact O-N 3.01Å; A57-F60 CarbonylContact O-C 3.47Å; A57-F60 PolarHBondContact O-N 2.92Å; A57-L63 HydrophobicContact CB-CD2 3.78Å; A57-L63 HydrophobicContact CB-CG 4.12Å
58E93.8Very high91.9Very high147 Ų14785.1 Ų85.169%0.68744%0.435SS*.G310 helixtrans-58.7-31175.9-66.6-175.8170.900112.6P55 A56 F60P55-E58 WeakPolarHBondContact O-CB 3.49Å; P55-E58 WeakPolarHBondContact O-CG 3.36Å; P55-E58 PolarHBondContact O-N 3.31Å; P55-E58 VanDerWaalsContact O-N 3.16Å; A56-E58 PolarHBondContact O-N 3.3Å; E58-F60 PolarHBondContact O-N 3.47Å
59H96.5Very high92Very high154 Ų15485.2 Ų85.271%0.71344%0.437SS*.G310 helixtrans-77.4-8.4177.6-57.3-62.4000113.3A56 A57A56-H59 PolarHBondContact O-N 2.84Å; A57-H59 PolarHBondContact O-N 3.01Å
60F95Very high92.1Very high98 Ų9886.6 Ų86.643%0.4345%0.451SS..  trans-128.389.1-173-57.8-70000110.6A56 A57 E58 F62 L63 R64A56-F60 WeakPolarHBondContact O-CD2 3.49Å; A57-F60 CarbonylContact O-C 3.47Å; A57-F60 PolarHBondContact O-N 2.92Å; E58-F60 PolarHBondContact O-N 3.47Å; F60-F62 HydrophobicContact CB-CD1 4.19Å; F60-F62 HydrophobicContact CB-CE1 3.74Å; F60-F62 HydrophobicContact CB-CZ 4.04Å; F60-F62 AromaticContact CD1-CE1 3.78Å; F60-F62 HydrophobicContact CD1-CE1 3.78Å; F60-F62 HydrophobicContact CD1-CZ 4.2Å; F60-F62 HydrophobicContact CG-CE1 4.12Å; F60-F62 HydrophobicContact CG-CZ 4.32Å; F60-F62 PolarHBondContact O-N 2.69Å; F60-F62 VanDerWaalsContact O-N 3.14Å; F60-L63 HydrophobicContact CB-CB 3.86Å; F60-L63 WeakPolarHBondContact O-CA 3.49Å; F60-L63 WeakPolarHBondContact O-CB 3.39Å; F60-L63 PolarHBondContact O-N 3.38Å; F60-R64 PolarHBondContact O-N 3.25Å
61Q92.4Very high92Very high149 Ų14989 Ų8970%0.69647%0.467SS*.Hα-helixtrans-55.4-35.2-177.7-65.8-177.5-3.400113.4L63 N65Q61-L63 VanDerWaalsContact C-N 3.28Å; Q61-L63 PolarHBondContact O-N 2.85Å; Q61-N65 VanDerWaalsContact O-CB 3.22Å; Q61-N65 WeakPolarHBondContact O-CB 3.5Å; Q61-N65 PolarHBondContact O-N 2.76Å; Q61-N65 PolarHBondContact O-ND2 3.1Å
62F91.9Very high92.1Very high163 Ų16387.6 Ų87.672%0.71546%0.457SS*.Hα-helixtrans-66-30.8176.471.1-94.4000112.9F60 G66F60-F62 HydrophobicContact CB-CD1 4.19Å; F60-F62 HydrophobicContact CB-CE1 3.74Å; F60-F62 HydrophobicContact CB-CZ 4.04Å; F60-F62 AromaticContact CD1-CE1 3.78Å; F60-F62 HydrophobicContact CD1-CE1 3.78Å; F60-F62 HydrophobicContact CD1-CZ 4.2Å; F60-F62 HydrophobicContact CG-CE1 4.12Å; F60-F62 HydrophobicContact CG-CZ 4.32Å; F60-F62 PolarHBondContact O-N 2.69Å; F60-F62 VanDerWaalsContact O-N 3.14Å; F62-G66 PolarHBondContact O-N 2.82Å
63L90Very high92.2Very high44 Ų4488.8 Ų88.823%0.2346%0.462CS..Hα-helixtrans-80.1-54.7176.1-17662.6000108.9L51 K52 A57 F60 Q61 N65 G66L51-L63 HydrophobicContact CB-CD1 3.98Å; L51-L63 HydrophobicContact CB-CD2 4.2Å; K52-L63 VanDerWaalsContact CD-O 3.25Å; K52-L63 WeakPolarHBondContact CD-O 3.33Å; K52-L63 HydrophobicContact CG-CD1 4.25Å; K52-L63 HydrophobicContact CG-CG 4.38Å; K52-L63 WeakPolarHBondContact CG-O 3.4Å; A57-L63 HydrophobicContact CB-CD2 3.78Å; A57-L63 HydrophobicContact CB-CG 4.12Å; F60-L63 HydrophobicContact CB-CB 3.86Å; F60-L63 WeakPolarHBondContact O-CA 3.49Å; F60-L63 WeakPolarHBondContact O-CB 3.39Å; F60-L63 PolarHBondContact O-N 3.38Å; Q61-L63 VanDerWaalsContact C-N 3.28Å; Q61-L63 PolarHBondContact O-N 2.85Å; L63-N65 VanDerWaalsContact C-N 3.33Å; L63-N65 PolarHBondContact O-N 3.43Å; L63-G66 PolarHBondContact O-N 3.14Å
64R89.4Confident92.3Very high149 Ų14986.7 Ų86.756%0.56246%0.458SS*.Hα-helixtrans-55.2-44.7-178.5-162.2-16776.71324.6113.1F60 G66F60-R64 PolarHBondContact O-N 3.25Å; R64-G66 VanDerWaalsContact C-N 3.34Å
65N90.1Very high92.5Very high99 Ų9984.7 Ų84.753%0.52945%0.45SS..THydrogen-bonded Turntrans-923.2-177.2-54.8-22.2000112.5Q61 L63Q61-N65 VanDerWaalsContact O-CB 3.22Å; Q61-N65 WeakPolarHBondContact O-CB 3.5Å; Q61-N65 PolarHBondContact O-N 2.76Å; Q61-N65 PolarHBondContact O-ND2 3.1Å; L63-N65 VanDerWaalsContact C-N 3.33Å; L63-N65 PolarHBondContact O-N 3.43Å
66G88.6Confident92.5Very high21 Ų2183.5 Ų83.522%0.21644%0.438CS..  trans-68.7130.6-178.800000112.1K52 F62 L63 R64 T68K52-G66 WeakPolarHBondContact CD-O 3.18Å; K52-G66 PolarHBondContact NZ-O 3.33Å; F62-G66 PolarHBondContact O-N 2.82Å; L63-G66 PolarHBondContact O-N 3.14Å; R64-G66 VanDerWaalsContact C-N 3.34Å; G66-T68 PolarHBondContact O-N 2.94Å
67N91.7Very high92.7Very high142 Ų14282.7 Ų82.776%0.75942%0.424SS*.  trans-84.5101.5170.7-17522.6000109.8
68T90.9Very high92.9Very high52 Ų5282.8 Ų82.832%0.31943%0.425SS..  trans-129.866.4-175.254.30000110K52 G66 G70 T71 E72K52-T68 WeakPolarHBondContact CD-OG1 3.47Å; K52-T68 WeakPolarHBondContact CE-OG1 3.38Å; K52-T68 PolarHBondContact NZ-OG1 3.44Å; K52-T68 VanDerWaalsContact NZ-OG1 3.1Å; G66-T68 PolarHBondContact O-N 2.94Å; T68-G70 PolarHBondContact O-N 3.35Å; T68-T71 VanDerWaalsContact CB-OG1 3.25Å; T68-T71 WeakPolarHBondContact CB-OG1 3.35Å; T68-T71 PolarHBondContact O-N 2.72Å; T68-T71 PolarHBondContact O-OG1 3.5Å; T68-T71 PolarHBondContact OG1-OG1 2.87Å; T68-E72 PolarHBondContact O-N 3.3Å
69P91.6Very high93Very high75 Ų7576 Ų7649%0.48739%0.393SS..Hα-helixtrans-61.5-24.9-173.225.7-34.9000112.7F73P69-F73 VanDerWaalsContact O-CB 3.25Å; P69-F73 WeakPolarHBondContact O-CB 3.44Å; P69-F73 PolarHBondContact O-N 3.1Å
70G91.5Very high93Very high47 Ų4769.7 Ų69.749%0.48537%0.365SS..Hα-helixtrans-67.7-38.5173.400000113.7T68 V74T68-G70 PolarHBondContact O-N 3.35Å; G70-V74 WeakPolarHBondContact O-CG2 3.24Å; G70-V74 PolarHBondContact O-N 2.93Å
71T92.5Very high93Very high55 Ų5565.5 Ų65.534%0.33735%0.347SS..Hα-helixtrans-72.8-43.3179.660.90000110.7D50 T68 F73 V74 D75D50-T71 WeakPolarHBondContact OD1-CB 3.17Å; D50-T71 PolarHBondContact OD1-OG1 3.01Å; T68-T71 VanDerWaalsContact CB-OG1 3.25Å; T68-T71 WeakPolarHBondContact CB-OG1 3.35Å; T68-T71 PolarHBondContact O-N 2.72Å; T68-T71 PolarHBondContact O-OG1 3.5Å; T68-T71 PolarHBondContact OG1-OG1 2.87Å; T71-F73 VanDerWaalsContact C-N 3.32Å; T71-F73 PolarHBondContact O-N 3.37Å; T71-V74 PolarHBondContact O-N 3.14Å; T71-D75 WeakPolarHBondContact O-CB 3.4Å; T71-D75 PolarHBondContact O-N 3.36Å
72E92.7Very high92.9Very high64 Ų6460.7 Ų60.730%0.29934%0.337SS..Hα-helixtrans-55.2-47.8171.7-69.1171.9-167.900111.1D50 K52 T68 V74 D75 D76D50-E72 WeakPolarHBondContact OD2-CG 3.46Å; K52-E72 IonicContact NZ-OE1 3.91Å; K52-E72 PolarHBondContact NZ-OE1 3.26Å; T68-E72 PolarHBondContact O-N 3.3Å; E72-V74 PolarHBondContact O-N 2.75Å; E72-D75 PolarHBondContact O-N 3.43Å; E72-D76 WeakPolarHBondContact O-CB 3.49Å; E72-D76 VanDerWaalsContact O-CG 3.31Å; E72-D76 PolarHBondContact O-N 3.21Å
73F94.9Very high92.8Very high58 Ų5854.9 Ų54.925%0.25431%0.313SS..Hα-helixtrans-62.5-44.6178.5178.7-113000112.6T20 R23 P69 T71 D75 H77T20-F73 HydrophobicContact CG2-CD1 4.41Å; T20-F73 HydrophobicContact CG2-CE1 3.5Å; T20-F73 HydrophobicContact CG2-CZ 3.6Å; R23-F73 HydrophobicContact CG-CD2 4.31Å; R23-F73 HydrophobicContact CG-CE2 3.92Å; P69-F73 VanDerWaalsContact O-CB 3.25Å; P69-F73 WeakPolarHBondContact O-CB 3.44Å; P69-F73 PolarHBondContact O-N 3.1Å; T71-F73 VanDerWaalsContact C-N 3.32Å; T71-F73 PolarHBondContact O-N 3.37Å; F73-D75 VanDerWaalsContact C-N 3.35Å; F73-D75 PolarHBondContact O-N 3.35Å; F73-H77 HydrophobicContact CD2-CB 4.01Å; F73-H77 AromaticContact CD2-CD2 3.24Å; F73-H77 WeakPolarHBondContact CD2-CD2 3.38Å; F73-H77 AromaticContact CD2-CG 3.69Å; F73-H77 AromaticContact CD2-NE2 3.87Å; F73-H77 HydrophobicContact CE2-CB 3.65Å; F73-H77 AromaticContact CE2-CD2 3.48Å; F73-H77 VanDerWaalsContact CE2-CD2 3.48Å; F73-H77 WeakPolarHBondContact CE2-CD2 3.21Å; F73-H77 AromaticContact CE2-CG 3.43Å; F73-H77 VanDerWaalsContact CE2-CG 3.43Å; F73-H77 AromaticContact CE2-ND1 3.98Å; F73-H77 HydrophobicContact CZ-CB 4.11Å; F73-H77 VanDerWaalsContact O-CB 3.24Å; F73-H77 WeakPolarHBondContact O-CB 3.48Å; F73-H77 PolarHBondContact O-CD2 2.92Å; F73-H77 PolarHBondContact O-N 2.89Å
74V94.3Very high92.6Very high60 Ų6058.1 Ų58.136%0.36433%0.327SS..Hα-helixtrans-62-44.7178.3167.20000111V46 G70 T71 E72 S78V46-V74 HydrophobicContact CG1-CG1 4.22Å; V46-V74 HydrophobicContact CG2-CG1 4.04Å; G70-V74 WeakPolarHBondContact O-CG2 3.24Å; G70-V74 PolarHBondContact O-N 2.93Å; T71-V74 PolarHBondContact O-N 3.14Å; E72-V74 PolarHBondContact O-N 2.75Å; V74-S78 WeakPolarHBondContact CA-OG 3.42Å; V74-S78 WeakPolarHBondContact O-CA 3.35Å; V74-S78 WeakPolarHBondContact O-CB 3.46Å; V74-S78 PolarHBondContact O-N 3.25Å; V74-S78 PolarHBondContact O-OG 3.14Å
75D95.4Very high92.1Very high40 Ų4056 Ų5621%0.21433%0.332CS..Hα-helixtrans-61.8-48.4179.4-173.244.1000112.4K29 G49 D50 K53 T71 E72 F73K29-D75 PolarHBondContact NZ-O 3.22Å; G49-D75 WeakPolarHBondContact CA-OD1 3.12Å; D50-D75 HydrophobicContact CB-CB 3.97Å; K53-D75 VanDerWaalsContact CD-OD2 3.29Å; K53-D75 WeakPolarHBondContact CD-OD2 3.32Å; K53-D75 WeakPolarHBondContact CE-OD2 3.03Å; K53-D75 IonicContact NZ-OD2 2.65Å; K53-D75 PolarHBondContact NZ-OD2 3.34Å; T71-D75 WeakPolarHBondContact O-CB 3.4Å; T71-D75 PolarHBondContact O-N 3.36Å; E72-D75 PolarHBondContact O-N 3.43Å; F73-D75 VanDerWaalsContact C-N 3.35Å; F73-D75 PolarHBondContact O-N 3.35Å
76D94.9Very high91.5Very high75 Ų7555.6 Ų55.640%0.40133%0.327SS..Hα-helixtrans-75.4-33.5-175.2-66.4-26.7000112.1K29 K53 E72K29-D76 WeakPolarHBondContact CD-O 3.46Å; K29-D76 WeakPolarHBondContact CE-O 3.35Å; K29-D76 PolarHBondContact NZ-O 3.41Å; K53-D76 IonicContact NZ-OD1 3.67Å; K53-D76 PolarHBondContact NZ-OD1 2.91Å; K53-D76 IonicContact NZ-OD2 2.58Å; E72-D76 WeakPolarHBondContact O-CB 3.49Å; E72-D76 VanDerWaalsContact O-CG 3.31Å; E72-D76 PolarHBondContact O-N 3.21Å
77H96.7Very high90.8Very high43 Ų4357 Ų5720%0.19933%0.33CS..Hα-helixtrans-114.6-5.1-168.5-65-93.6000115.7T20 V21 R23 F73T20-H77 WeakPolarHBondContact CA-O 3.24Å; T20-H77 HydrophobicContact CG2-CB 4.16Å; V21-H77 PolarHBondContact N-O 3.07Å; V21-H77 WeakPolarHBondContact O-CB 3.44Å; V21-H77 PolarHBondContact O-ND1 2.93Å; R23-H77 VanDerWaalsContact CG-CE1 3.46Å; R23-H77 WeakPolarHBondContact CG-CE1 3.41Å; F73-H77 HydrophobicContact CD2-CB 4.01Å; F73-H77 AromaticContact CD2-CD2 3.24Å; F73-H77 WeakPolarHBondContact CD2-CD2 3.38Å; F73-H77 AromaticContact CD2-CG 3.69Å; F73-H77 AromaticContact CD2-NE2 3.87Å; F73-H77 HydrophobicContact CE2-CB 3.65Å; F73-H77 AromaticContact CE2-CD2 3.48Å; F73-H77 VanDerWaalsContact CE2-CD2 3.48Å; F73-H77 WeakPolarHBondContact CE2-CD2 3.21Å; F73-H77 AromaticContact CE2-CG 3.43Å; F73-H77 VanDerWaalsContact CE2-CG 3.43Å; F73-H77 AromaticContact CE2-ND1 3.98Å; F73-H77 HydrophobicContact CZ-CB 4.11Å; F73-H77 VanDerWaalsContact O-CB 3.24Å; F73-H77 WeakPolarHBondContact O-CB 3.48Å; F73-H77 PolarHBondContact O-CD2 2.92Å; F73-H77 PolarHBondContact O-N 2.89Å
78S96.2Very high89.7Confident4 Ų455 Ų553%0.02833%0.333CS..EExtended strand (participates in β ladder)trans-114.4152.1-178.2-41.10000113.6I19 T20 K29 V74I19-S78 CarbonylContact O-C 3.54Å; I19-S78 WeakPolarHBondContact O-CA 3.34Å; I19-S78 WeakPolarHBondContact O-CB 3.36Å; T20-S78 WeakPolarHBondContact CB-OG 3.4Å; T20-S78 WeakPolarHBondContact CG2-OG 3.29Å; T20-S78 PolarHBondContact OG1-OG 2.83Å; K29-S78 WeakPolarHBondContact CD-O 3.4Å; V74-S78 WeakPolarHBondContact CA-OG 3.42Å; V74-S78 WeakPolarHBondContact O-CA 3.35Å; V74-S78 WeakPolarHBondContact O-CB 3.46Å; V74-S78 PolarHBondContact O-N 3.25Å; V74-S78 PolarHBondContact O-OG 3.14Å
79F96.7Very high88.4Confident3 Ų360.6 Ų60.61%0.01335%0.353CS..EExtended strand (participates in β ladder)trans-144.1170.5171.567.3-80.5000109.4I19 K29 L32 V33 L36 T43 R44 I81I19-F79 HydrophobicContact CB-CD1 4.24Å; I19-F79 HydrophobicContact CB-CE1 3.79Å; I19-F79 HydrophobicContact CB-CE2 4.22Å; I19-F79 HydrophobicContact CB-CZ 3.79Å; I19-F79 HydrophobicContact CD1-CE2 4.1Å; I19-F79 HydrophobicContact CD1-CZ 4Å; I19-F79 HydrophobicContact CG1-CZ 4.44Å; I19-F79 HydrophobicContact CG2-CD1 4.43Å; I19-F79 HydrophobicContact CG2-CE1 3.6Å; I19-F79 HydrophobicContact CG2-CZ 3.71Å; I19-F79 PolarHBondContact N-O 3.24Å; I19-F79 PolarHBondContact O-N 3.29Å; K29-F79 HydrophobicContact CD-CB 4.47Å; K29-F79 HydrophobicContact CD-CD1 4.41Å; K29-F79 HydrophobicContact CG-CD1 3.81Å; K29-F79 HydrophobicContact CG-CE1 4.48Å; L32-F79 HydrophobicContact CD2-CE1 3.81Å; L32-F79 HydrophobicContact CD2-CZ 3.82Å; L32-F79 HydrophobicContact CG-CE1 4.23Å; L32-F79 HydrophobicContact CG-CZ 4Å; V33-F79 HydrophobicContact CG2-CB 4.17Å; V33-F79 HydrophobicContact CG2-CD1 3.94Å; V33-F79 HydrophobicContact CG2-CD2 4.05Å; V33-F79 HydrophobicContact CG2-CE1 4.29Å; V33-F79 HydrophobicContact CG2-CE2 4.39Å; V33-F79 HydrophobicContact CG2-CG 3.79Å; V33-F79 HydrophobicContact CG2-CZ 4.49Å; L36-F79 HydrophobicContact CD1-CE2 3.84Å; L36-F79 HydrophobicContact CD1-CZ 3.91Å; T43-F79 HydrophobicContact CG2-CD2 3.88Å; T43-F79 HydrophobicContact CG2-CE2 3.88Å; R44-F79 CarbonylContact O-C 3.53Å; R44-F79 WeakPolarHBondContact O-CA 3.35Å; F79-I81 HydrophobicContact CD2-CG1 4.32Å; F79-I81 HydrophobicContact CE2-CD1 4.13Å; F79-I81 HydrophobicContact CE2-CG1 3.94Å
80L95.5Very high86.9Confident23 Ų2361.8 Ų61.812%0.1235%0.35CS..EExtended strand (participates in β ladder)trans-119.1141.1-174.5-59.8177.2000109.7F16 P18 T43 R44 V46F16-L80 HydrophobicContact CB-CB 4.13Å; F16-L80 HydrophobicContact CB-CD1 4.36Å; F16-L80 HydrophobicContact CB-CD2 4.11Å; F16-L80 HydrophobicContact CB-CG 4.43Å; F16-L80 HydrophobicContact CD1-CB 4.13Å; F16-L80 HydrophobicContact CD1-CD1 4.48Å; F16-L80 HydrophobicContact CG-CB 4.34Å; F16-L80 HydrophobicContact CG-CD1 4.22Å; P18-L80 HydrophobicContact CB-CD2 3.96Å; T43-L80 CarbonylContact C-O 3.58Å; T43-L80 WeakPolarHBondContact CA-O 3.3Å; R44-L80 HydrophobicContact CB-CB 4.32Å; R44-L80 PolarHBondContact N-O 2.89Å; R44-L80 PolarHBondContact O-N 3.39Å; V46-L80 HydrophobicContact CG2-CG 4.48Å
81I94.6Very high85.3Confident10 Ų1070.3 Ų70.35%0.05137%0.368CS..EExtended strand (participates in β ladder)trans-112.4128.6165.6-60.5-176000108F16 L17 I19 L36 V41 F79 L83 L102 F106F16-I81 CarbonylContact C-O 3.34Å; F16-I81 VanDerWaalsContact CA-O 3.3Å; F16-I81 WeakPolarHBondContact CA-O 3.4Å; L17-I81 HydrophobicContact CB-CB 4.48Å; L17-I81 PolarHBondContact N-O 2.86Å; L17-I81 PolarHBondContact O-N 3.4Å; I19-I81 HydrophobicContact CD1-CD1 3.55Å; I19-I81 HydrophobicContact CD1-CG1 4.1Å; L36-I81 HydrophobicContact CD1-CD1 4.2Å; V41-I81 HydrophobicContact CG1-CD1 4.38Å; F79-I81 HydrophobicContact CD2-CG1 4.32Å; F79-I81 HydrophobicContact CE2-CD1 4.13Å; F79-I81 HydrophobicContact CE2-CG1 3.94Å; I81-L83 PolarHBondContact O-N 3.2Å; I81-L102 HydrophobicContact CD1-CD1 3.84Å; I81-L102 HydrophobicContact CD1-CD2 4.14Å; I81-L102 HydrophobicContact CG2-CD2 4.43Å; I81-F106 HydrophobicContact CD1-CE2 4.24Å; I81-F106 HydrophobicContact CD1-CZ 4.17Å
82G91.9Very high83.8Confident47 Ų4773.5 Ų73.549%0.48537%0.374SS..EExtended strand (participates in β ladder)trans-64.6131177.100000111.7
83L88.7Confident82.2Confident42 Ų4275 Ų7522%0.2239%0.392CS..  trans-104.6120.5174.4-64-179.2000109.1W14 M15 L17 I81 L87W14-L83 HydrophobicContact CB-CD1 4.03Å; M15-L83 PolarHBondContact O-N 3.04Å; L17-L83 HydrophobicContact CB-CD1 4.06Å; L17-L83 HydrophobicContact CB-CD2 4.09Å; L17-L83 HydrophobicContact CB-CG 4.1Å; I81-L83 PolarHBondContact O-N 3.2Å; L83-L87 HydrophobicContact CB-CD1 4.01Å; L83-L87 HydrophobicContact CD2-CD1 3.94Å
84H85.6Confident80.7Confident111 Ų11176.6 Ų76.651%0.51441%0.41SS..  trans-68.9132.1179.6-167.9-96.8000110.6Q86 L87H84-Q86 VanDerWaalsContact CE1-CG 3.41Å; H84-Q86 WeakPolarHBondContact CE1-CG 3.48Å; H84-Q86 WeakPolarHBondContact ND1-CB 3.24Å; H84-Q86 PolarHBondContact ND1-N 2.93Å; H84-Q86 PolarHBondContact O-N 3.47Å; H84-L87 HydrophobicContact CB-CG 4.39Å; H84-L87 WeakPolarHBondContact O-CB 3.47Å; H84-L87 VanDerWaalsContact O-CG 3.23Å; H84-L87 WeakPolarHBondContact O-CG 3.35Å; H84-L87 PolarHBondContact O-N 3.05Å
85P79.6Confident79.6Confident105 Ų10574.5 Ų74.568%0.68240%0.397SS*.THydrogen-bonded Turntrans-57-27-176.6-27.634.5000114.6L87 A88 F89P85-L87 PolarHBondContact O-N 3.24Å; P85-A88 PolarHBondContact O-N 2.85Å; P85-A88 VanDerWaalsContact O-N 3.13Å; P85-F89 PolarHBondContact O-N 3.37Å
86Q76.5Confident78.7Confident91 Ų9176.4 Ų76.443%0.42541%0.405SS..Hα-helixtrans-66.1-20.1176.6-65.1177.4-0.800113.4H84 A88 F89 K90H84-Q86 VanDerWaalsContact CE1-CG 3.41Å; H84-Q86 WeakPolarHBondContact CE1-CG 3.48Å; H84-Q86 WeakPolarHBondContact ND1-CB 3.24Å; H84-Q86 PolarHBondContact ND1-N 2.93Å; H84-Q86 PolarHBondContact O-N 3.47Å; Q86-A88 PolarHBondContact O-N 3.19Å; Q86-F89 PolarHBondContact O-N 2.95Å; Q86-F89 VanDerWaalsContact O-N 3.16Å; Q86-K90 PolarHBondContact O-N 3.49Å; Q86-K90 VanDerWaalsContact O-N 3.07Å; Q86-K90 VanDerWaalsContact O-O 3.12Å
87L74.5Confident78.2Confident51 Ų5175.2 Ų75.227%0.26741%0.406SS..Hα-helixtrans-55.8-34.3171.8-67172.6000111.2L83 H84 P85 I99L83-L87 HydrophobicContact CB-CD1 4.01Å; L83-L87 HydrophobicContact CD2-CD1 3.94Å; H84-L87 HydrophobicContact CB-CG 4.39Å; H84-L87 WeakPolarHBondContact O-CB 3.47Å; H84-L87 VanDerWaalsContact O-CG 3.23Å; H84-L87 WeakPolarHBondContact O-CG 3.35Å; H84-L87 PolarHBondContact O-N 3.05Å; P85-L87 PolarHBondContact O-N 3.24Å; L87-I99 HydrophobicContact CD2-CD1 3.73Å; L87-I99 HydrophobicContact CD2-CG1 4.02Å
88A68.5Low77.7Confident100 Ų10076.8 Ų76.883%0.82642%0.422SS*.Hα-helixtrans-83.7-39.2175.700000112.5P85 Q86P85-A88 PolarHBondContact O-N 2.85Å; P85-A88 VanDerWaalsContact O-N 3.13Å; Q86-A88 PolarHBondContact O-N 3.19Å
89F64.3Low77.4Confident169 Ų16980.3 Ų80.374%0.74144%0.439SS*.Hα-helixtrans-82.1-33.8-165.6-163.4-103000114.3P85 Q86P85-F89 PolarHBondContact O-N 3.37Å; Q86-F89 PolarHBondContact O-N 2.95Å; Q86-F89 VanDerWaalsContact O-N 3.16Å
90K59.5Low77.1Confident99 Ų9985.8 Ų85.843%0.4347%0.465SS..  trans-147.1117.4178.3-71.8-179.4178.2177.60108.8Q86 R92Q86-K90 PolarHBondContact O-N 3.49Å; Q86-K90 VanDerWaalsContact O-N 3.07Å; Q86-K90 VanDerWaalsContact O-O 3.12Å; K90-R92 HydrophobicContact CB-CG 4Å; K90-R92 PolarHBondContact O-N 3.03Å
91R57.9Low77Confident226 Ų22690.2 Ų90.285%0.85348%0.48SS*.  trans-64.478.3160.6-73.6-163-107177.1-4.7108.6
92R60.1Low76.9Confident123 Ų12391.1 Ų91.146%0.46449%0.485SS..  trans-93.6147.1169.5-83.4175178.1165.9-5.7107.8K90 S94 S95 E96K90-R92 HydrophobicContact CB-CG 4Å; K90-R92 PolarHBondContact O-N 3.03Å; R92-S94 PolarHBondContact O-N 3.36Å; R92-S95 WeakPolarHBondContact O-CB 3.46Å; R92-S95 PolarHBondContact O-N 2.76Å; R92-E96 PolarHBondContact O-N 3.44Å
93S59.4Low77Confident96 Ų9694.1 Ų94.167%0.67149%0.486SS*.Hα-helixtrans-52.8-33.4-178.4-45.50000113.8S95 E96 A97S93-S95 PolarHBondContact O-N 2.88Å; S93-E96 PolarHBondContact O-N 2.74Å; S93-A97 PolarHBondContact O-N 2.93Å
94S64.9Low77.4Confident91 Ų9194.9 Ų94.964%0.63650%0.495SS*.Hα-helixtrans-67-33.9177.9-48.70000113.8R92 S98R92-S94 PolarHBondContact O-N 3.36Å; S94-S98 PolarHBondContact O-N 3.26Å; S94-S98 PolarHBondContact O-OG 2.92Å; S94-S98 VanDerWaalsContact O-OG 3.07Å
95S69.9Low78Confident15 Ų1590.1 Ų90.111%0.10547%0.473CS..Hα-helixtrans-70.8-40.6177.1-730000111.2R92 S93 S98 I99R92-S95 WeakPolarHBondContact O-CB 3.46Å; R92-S95 PolarHBondContact O-N 2.76Å; S93-S95 PolarHBondContact O-N 2.88Å; S95-S98 PolarHBondContact O-N 3.02Å; S95-I99 PolarHBondContact O-N 2.92Å
96E76.5Confident78.7Confident81 Ų8186.3 Ų86.338%0.37945%0.446SS..Hα-helixtrans-61.2-46.6174.7-66.9173.2166.700110.6R92 S93 S98 I99 E100R92-E96 PolarHBondContact O-N 3.44Å; S93-E96 PolarHBondContact O-N 2.74Å; E96-S98 VanDerWaalsContact C-N 3.25Å; E96-S98 PolarHBondContact O-N 3.22Å; E96-I99 PolarHBondContact O-N 2.7Å; E96-I99 VanDerWaalsContact O-N 3.08Å; E96-E100 WeakPolarHBondContact O-CB 3.25Å; E96-E100 WeakPolarHBondContact O-CG 3.44Å; E96-E100 PolarHBondContact O-N 3.27Å
97A85.2Confident79.6Confident50 Ų5088.6 Ų88.641%0.41346%0.457SS..Hα-helixtrans-58.1-35.4176.300000113.4S93 R101S93-A97 PolarHBondContact O-N 2.93Å; A97-R101 WeakPolarHBondContact O-CB 3.21Å; A97-R101 PolarHBondContact O-N 3.19Å
98S87Confident80.7Confident76 Ų7690.5 Ų90.553%0.53146%0.464SS..Hα-helixtrans-69.5-39.4177.8-59.40000112S94 S95 E96 L102S94-S98 PolarHBondContact O-N 3.26Å; S94-S98 PolarHBondContact O-OG 2.92Å; S94-S98 VanDerWaalsContact O-OG 3.07Å; S95-S98 PolarHBondContact O-N 3.02Å; E96-S98 VanDerWaalsContact C-N 3.25Å; E96-S98 PolarHBondContact O-N 3.22Å; S98-L102 WeakPolarHBondContact O-CB 3.21Å; S98-L102 PolarHBondContact O-N 3.48Å
99I88.2Confident82Confident78 Ų7886 Ų8640%0.443%0.426SS..Hα-helixtrans-70.4-46.4177.1-66.6169000110.4L87 S95 E96 R101 L102 Q103L87-I99 HydrophobicContact CD2-CD1 3.73Å; L87-I99 HydrophobicContact CD2-CG1 4.02Å; S95-I99 PolarHBondContact O-N 2.92Å; E96-I99 PolarHBondContact O-N 2.7Å; E96-I99 VanDerWaalsContact O-N 3.08Å; I99-R101 VanDerWaalsContact C-N 3.29Å; I99-R101 PolarHBondContact O-N 2.99Å; I99-L102 WeakPolarHBondContact O-CB 3.45Å; I99-L102 PolarHBondContact O-N 3.27Å; I99-L102 VanDerWaalsContact O-N 3.1Å; I99-Q103 HydrophobicContact CG2-CG 4.5Å; I99-Q103 WeakPolarHBondContact O-CG 3.46Å; I99-Q103 PolarHBondContact O-N 2.73Å
100E90.8Very high83.4Confident117 Ų11781 Ų8155%0.54741%0.406SS..Hα-helixtrans-59.5-42.4177.3-72.6172.6177.600111.4E96 L102 Q103 S104E96-E100 WeakPolarHBondContact O-CB 3.25Å; E96-E100 WeakPolarHBondContact O-CG 3.44Å; E96-E100 PolarHBondContact O-N 3.27Å; E100-L102 VanDerWaalsContact C-N 3.35Å; E100-L102 PolarHBondContact O-N 3Å; E100-Q103 PolarHBondContact O-N 3.43Å; E100-S104 PolarHBondContact O-N 3.01Å; E100-S104 PolarHBondContact O-OG 3.46Å
101R93.3Very high85Confident116 Ų11679.2 Ų79.244%0.43841%0.407SS..Hα-helixtrans-60.7-44.1173.3-179.7178-174.5-87.3-2.7111.9K39 A97 I99 Q103 S104 L105K39-R101 PolarHBondContact O-NH2 3.49Å; A97-R101 WeakPolarHBondContact O-CB 3.21Å; A97-R101 PolarHBondContact O-N 3.19Å; I99-R101 VanDerWaalsContact C-N 3.29Å; I99-R101 PolarHBondContact O-N 2.99Å; R101-Q103 VanDerWaalsContact C-N 3.33Å; R101-S104 PolarHBondContact O-N 2.73Å; R101-S104 PolarHBondContact O-OG 2.95Å; R101-L105 HydrophobicContact CG-CD1 4.3Å; R101-L105 VanDerWaalsContact O-CG 3.29Å; R101-L105 WeakPolarHBondContact O-CG 3.07Å; R101-L105 PolarHBondContact O-N 3.16Å; R101-L105 VanDerWaalsContact O-N 3.09Å
102L93.8Very high86.6Confident29 Ų2972.6 Ų72.615%0.15239%0.392CS..Hα-helixtrans-62.3-44.6177.7-174.661.7000110.8L36 V41 I81 S98 I99 E100 L105 F106L36-L102 HydrophobicContact CD2-CD1 4.4Å; V41-L102 HydrophobicContact CG1-CD1 3.94Å; V41-L102 HydrophobicContact CG2-CD1 4.45Å; I81-L102 HydrophobicContact CD1-CD1 3.84Å; I81-L102 HydrophobicContact CD1-CD2 4.14Å; I81-L102 HydrophobicContact CG2-CD2 4.43Å; S98-L102 WeakPolarHBondContact O-CB 3.21Å; S98-L102 PolarHBondContact O-N 3.48Å; I99-L102 WeakPolarHBondContact O-CB 3.45Å; I99-L102 PolarHBondContact O-N 3.27Å; I99-L102 VanDerWaalsContact O-N 3.1Å; E100-L102 VanDerWaalsContact C-N 3.35Å; E100-L102 PolarHBondContact O-N 3Å; L102-L105 PolarHBondContact O-N 3.24Å; L102-F106 HydrophobicContact CD1-CD2 4.06Å; L102-F106 HydrophobicContact CD1-CE2 3.54Å; L102-F106 HydrophobicContact CD1-CZ 4.49Å; L102-F106 HydrophobicContact CD2-CE2 4.28Å; L102-F106 HydrophobicContact CG-CD2 3.95Å; L102-F106 HydrophobicContact CG-CE2 3.69Å; L102-F106 WeakPolarHBondContact O-CD2 2.98Å; L102-F106 PolarHBondContact O-N 3.11Å; L102-F106 VanDerWaalsContact O-N 3.07Å
103Q93.5Very high87.7Confident111 Ų11170.9 Ų70.952%0.51939%0.388SS..Hα-helixtrans-60.6-45.3176.8-71.9177.3-3400112.4I99 E100 R101 L105 F106 Q107I99-Q103 HydrophobicContact CG2-CG 4.5Å; I99-Q103 WeakPolarHBondContact O-CG 3.46Å; I99-Q103 PolarHBondContact O-N 2.73Å; E100-Q103 PolarHBondContact O-N 3.43Å; R101-Q103 VanDerWaalsContact C-N 3.33Å; Q103-L105 VanDerWaalsContact C-N 3.32Å; Q103-L105 PolarHBondContact O-N 3.1Å; Q103-F106 PolarHBondContact O-N 2.91Å; Q103-Q107 WeakPolarHBondContact O-CG 3.21Å; Q103-Q107 PolarHBondContact O-N 2.78Å
104S96.9Very high88.4Confident58 Ų5869.9 Ų69.941%0.40638%0.379SS..Hα-helixtrans-64.5-37.6-18072.40000112.1E100 R101 Q107 Q108E100-S104 PolarHBondContact O-N 3.01Å; E100-S104 PolarHBondContact O-OG 3.46Å; R101-S104 PolarHBondContact O-N 2.73Å; R101-S104 PolarHBondContact O-OG 2.95Å; S104-Q107 PolarHBondContact O-N 2.95Å; S104-Q108 VanDerWaalsContact O-CB 3.31Å; S104-Q108 WeakPolarHBondContact O-CB 3.5Å; S104-Q108 PolarHBondContact O-N 3.29Å
105L97.4Very high88.2Confident11 Ų1176 Ų766%0.05839%0.394CS..Hα-helixtrans-64.1-42.7173.8-71.9174.7000112.1F35 L36 K39 V41 R101 L102 Q103 Q108 Y109F35-L105 HydrophobicContact CE1-CB 4.22Å; F35-L105 HydrophobicContact CE1-CD2 4.32Å; F35-L105 WeakPolarHBondContact CE1-O 3.44Å; F35-L105 HydrophobicContact CZ-CD2 4.23Å; L36-L105 HydrophobicContact CD2-CB 4.27Å; K39-L105 HydrophobicContact CB-CD1 4.1Å; K39-L105 HydrophobicContact CB-CD2 4Å; K39-L105 HydrophobicContact CD-CD2 4.34Å; K39-L105 HydrophobicContact CG-CD2 3.85Å; V41-L105 HydrophobicContact CG2-CD1 3.51Å; R101-L105 HydrophobicContact CG-CD1 4.3Å; R101-L105 VanDerWaalsContact O-CG 3.29Å; R101-L105 WeakPolarHBondContact O-CG 3.07Å; R101-L105 PolarHBondContact O-N 3.16Å; R101-L105 VanDerWaalsContact O-N 3.09Å; L102-L105 PolarHBondContact O-N 3.24Å; Q103-L105 VanDerWaalsContact C-N 3.32Å; Q103-L105 PolarHBondContact O-N 3.1Å; L105-Q108 PolarHBondContact O-N 2.73Å; L105-Y109 WeakPolarHBondContact O-CB 3.25Å; L105-Y109 PolarHBondContact O-N 2.91Å
106F95.4Very high89.1Confident25 Ų2579 Ų7911%0.1141%0.409CS..Hα-helixtrans-62.9-44.8174.2-84.2-68.5000112.1I19 L32 L36 I81 L102 Q103 Y109 L110I19-F106 HydrophobicContact CD1-CE1 4.19Å; I19-F106 HydrophobicContact CD1-CE2 3.95Å; I19-F106 HydrophobicContact CD1-CZ 3.34Å; L32-F106 HydrophobicContact CD1-CD1 4.24Å; L32-F106 HydrophobicContact CD1-CE1 3.84Å; L32-F106 HydrophobicContact CD2-CE1 3.96Å; L32-F106 HydrophobicContact CG-CE1 4.35Å; L36-F106 HydrophobicContact CD1-CE1 4.29Å; L36-F106 HydrophobicContact CD1-CZ 3.85Å; L36-F106 HydrophobicContact CD2-CZ 4.45Å; I81-F106 HydrophobicContact CD1-CE2 4.24Å; I81-F106 HydrophobicContact CD1-CZ 4.17Å; L102-F106 HydrophobicContact CD1-CD2 4.06Å; L102-F106 HydrophobicContact CD1-CE2 3.54Å; L102-F106 HydrophobicContact CD1-CZ 4.49Å; L102-F106 HydrophobicContact CD2-CE2 4.28Å; L102-F106 HydrophobicContact CG-CD2 3.95Å; L102-F106 HydrophobicContact CG-CE2 3.69Å; L102-F106 WeakPolarHBondContact O-CD2 2.98Å; L102-F106 PolarHBondContact O-N 3.11Å; L102-F106 VanDerWaalsContact O-N 3.07Å; Q103-F106 PolarHBondContact O-N 2.91Å; F106-Y109 PolarHBondContact O-N 3.05Å; F106-L110 WeakPolarHBondContact O-CB 3.44Å; F106-L110 WeakPolarHBondContact O-CG 3.34Å; F106-L110 PolarHBondContact O-N 3.42Å
107Q95.1Very high89.8Confident139 Ų13978.9 Ų78.965%0.6541%0.41SS*.Hα-helixtrans-61.1-45.7176.9-72.9174.3-1900111.5Q103 S104 L110 S111Q103-Q107 WeakPolarHBondContact O-CG 3.21Å; Q103-Q107 PolarHBondContact O-N 2.78Å; S104-Q107 PolarHBondContact O-N 2.95Å; Q107-L110 PolarHBondContact O-N 3.22Å; Q107-S111 WeakPolarHBondContact O-CB 3.36Å; Q107-S111 PolarHBondContact O-N 3.38Å; Q107-S111 PolarHBondContact O-OG 2.89Å
108Q96.3Very high90Very high90 Ų9080.5 Ų80.542%0.42141%0.41SS..Hα-helixtrans-55.6-54174.5-179.3-177.812.100110.4F35 S104 L105 L110 S111 T112F35-Q108 HydrophobicContact CZ-CG 4.34Å; S104-Q108 VanDerWaalsContact O-CB 3.31Å; S104-Q108 WeakPolarHBondContact O-CB 3.5Å; S104-Q108 PolarHBondContact O-N 3.29Å; L105-Q108 PolarHBondContact O-N 2.73Å; Q108-L110 PolarHBondContact O-N 2.92Å; Q108-S111 PolarHBondContact O-N 3.1Å; Q108-S111 PolarHBondContact O-OG 2.89Å; Q108-T112 WeakPolarHBondContact O-CG2 3.45Å; Q108-T112 PolarHBondContact O-N 2.65Å
109Y96.3Very high90.2Very high7 Ų780.8 Ų80.83%0.02740%0.403CS..Hα-helixtrans-60.2-49.4-177.6-171.3-100.4000112.1F27 H31 L32 F35 L105 F106 S111 T112 K113F27-Y109 HydrophobicContact CB-CE1 4.39Å; F27-Y109 HydrophobicContact CD1-CE1 4.08Å; F27-Y109 AromaticContact CD2-CE1 3.65Å; F27-Y109 HydrophobicContact CD2-CE1 3.65Å; F27-Y109 HydrophobicContact CE1-CE1 4.26Å; F27-Y109 AromaticContact CE2-CE1 3.84Å; F27-Y109 HydrophobicContact CE2-CE1 3.84Å; F27-Y109 AromaticContact CG-CE1 3.77Å; F27-Y109 HydrophobicContact CG-CE1 3.77Å; F27-Y109 HydrophobicContact CZ-CE1 4.14Å; H31-Y109 VanDerWaalsContact C-OH 3.28Å; H31-Y109 WeakPolarHBondContact CB-OH 3.25Å; H31-Y109 PolarHBondContact O-OH 3.24Å; L32-Y109 HydrophobicContact CB-CE1 3.96Å; L32-Y109 HydrophobicContact CD1-CD1 3.62Å; L32-Y109 HydrophobicContact CD1-CE1 3.83Å; L32-Y109 HydrophobicContact CD1-CG 4Å; L32-Y109 HydrophobicContact CG-CE1 4.43Å; L32-Y109 PolarHBondContact N-OH 3.22Å; F35-Y109 HydrophobicContact CB-CD2 3.61Å; F35-Y109 HydrophobicContact CB-CE2 3.55Å; F35-Y109 AromaticContact CD1-CD2 3.45Å; F35-Y109 HydrophobicContact CD1-CD2 3.45Å; F35-Y109 VanDerWaalsContact CD1-CD2 3.45Å; F35-Y109 HydrophobicContact CD1-CE2 4.27Å; F35-Y109 AromaticContact CD1-CG 3.9Å; F35-Y109 HydrophobicContact CD1-CG 3.9Å; F35-Y109 AromaticContact CD2-CD2 3.68Å; F35-Y109 HydrophobicContact CD2-CD2 3.68Å; F35-Y109 HydrophobicContact CD2-CE2 4.26Å; F35-Y109 HydrophobicContact CE1-CD2 4.01Å; F35-Y109 HydrophobicContact CE1-CG 4.21Å; F35-Y109 HydrophobicContact CE2-CD2 4.19Å; F35-Y109 AromaticContact CG-CD2 3.27Å; F35-Y109 HydrophobicContact CG-CD2 3.27Å; F35-Y109 AromaticContact CG-CE2 3.78Å; F35-Y109 HydrophobicContact CG-CE2 3.78Å; F35-Y109 HydrophobicContact CG-CG 4.18Å; F35-Y109 HydrophobicContact CZ-CD2 4.33Å; L105-Y109 WeakPolarHBondContact O-CB 3.25Å; L105-Y109 PolarHBondContact O-N 2.91Å; F106-Y109 PolarHBondContact O-N 3.05Å; Y109-S111 VanDerWaalsContact C-N 3.32Å; Y109-S111 PolarHBondContact O-N 2.95Å; Y109-T112 PolarHBondContact O-N 3.14Å; Y109-T112 VanDerWaalsContact O-N 3.1Å; Y109-T112 PolarHBondContact O-OG1 3.42Å; Y109-K113 HydrophobicContact CD1-CG 4.47Å; Y109-K113 HydrophobicContact CE1-CG 4.03Å; Y109-K113 HydrophobicContact CE2-CG 4.32Å; Y109-K113 PolarHBondContact O-N 2.92Å
110L93.6Very high90.4Very high62 Ų6280.9 Ų80.933%0.32540%0.403SS..Hα-helixtrans-62.5-38.2-179.8-67.5173.6000111.7F27 F106 Q107 Q108 T112 K113 C114F27-L110 HydrophobicContact CE1-CD2 3.73Å; F27-L110 HydrophobicContact CZ-CD2 3.79Å; F106-L110 WeakPolarHBondContact O-CB 3.44Å; F106-L110 WeakPolarHBondContact O-CG 3.34Å; F106-L110 PolarHBondContact O-N 3.42Å; Q107-L110 PolarHBondContact O-N 3.22Å; Q108-L110 PolarHBondContact O-N 2.92Å; L110-T112 PolarHBondContact O-N 3.44Å; L110-K113 PolarHBondContact O-N 3.34Å; L110-C114 WeakPolarHBondContact O-CB 3.22Å; L110-C114 PolarHBondContact O-N 3.06Å
111S93.1Very high90.3Very high63 Ų6378.5 Ų78.544%0.44139%0.394SS..Hα-helixtrans-63.7-26.1176.776.60000114Q107 Q108 Y109 K115Q107-S111 WeakPolarHBondContact O-CB 3.36Å; Q107-S111 PolarHBondContact O-N 3.38Å; Q107-S111 PolarHBondContact O-OG 2.89Å; Q108-S111 PolarHBondContact O-N 3.1Å; Q108-S111 PolarHBondContact O-OG 2.89Å; Y109-S111 VanDerWaalsContact C-N 3.32Å; Y109-S111 PolarHBondContact O-N 2.95Å; S111-K115 WeakPolarHBondContact O-CG 3.22Å
112T91.1Very high90.1Very high87 Ų8775.9 Ų75.953%0.53439%0.391SS..Hα-helixtrans-85.2-29.1178.164.20000113.3Q108 Y109 L110Q108-T112 WeakPolarHBondContact O-CG2 3.45Å; Q108-T112 PolarHBondContact O-N 2.65Å; Y109-T112 PolarHBondContact O-N 3.14Å; Y109-T112 VanDerWaalsContact O-N 3.1Å; Y109-T112 PolarHBondContact O-OG1 3.42Å; L110-T112 PolarHBondContact O-N 3.44Å
113K84.5Confident89.8Confident87 Ų8779.5 Ų79.538%0.37841%0.409SS..Hα-helixtrans-103.9-20.9-174.1-62.6-59.9-175.2-179.90114.3K26 F27 Y109 L110K26-K113 VanDerWaalsContact CD-O 3.24Å; K26-K113 WeakPolarHBondContact CD-O 3.4Å; F27-K113 HydrophobicContact CB-CG 4.41Å; F27-K113 HydrophobicContact CD1-CB 3.88Å; F27-K113 HydrophobicContact CD1-CG 4.41Å; Y109-K113 HydrophobicContact CD1-CG 4.47Å; Y109-K113 HydrophobicContact CE1-CG 4.03Å; Y109-K113 HydrophobicContact CE2-CG 4.32Å; Y109-K113 PolarHBondContact O-N 2.92Å; L110-K113 PolarHBondContact O-N 3.34Å
114C73.7Confident89.5Confident74 Ų7476.8 Ų76.850%0.540%0.4SS..  trans-94.3-5.5-178.2-65.70000114.6K26 L110K26-C114 PolarHBondContact NZ-O 2.86Å; L110-C114 WeakPolarHBondContact O-CB 3.22Å; L110-C114 PolarHBondContact O-N 3.06Å
115K60.9Low88.9Confident219 Ų21978.5 Ų78.595%0.95240%0.399SS*.  trans-64.30161.8-67.6-179.5-177.4-177.50109.5K26 S111K26-K115 VanDerWaalsContact NZ-C 3.26Å; K26-K115 PolarHBondContact NZ-O 3.29Å; K26-K115 PolarHBondContact NZ-OXT 3.43Å; S111-K115 WeakPolarHBondContact O-CG 3.22Å

Retrieved 115 of 115 residues in 43.2 ms (Link to these results)

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