SPXN2_DANRE Loading...

Spexin prohormone 2

Acts as a ligand for galanin receptors galr2a and galr2b.

AlphaFold DB , UniProt , Accession A0A077DF94, Species DANRE (Danio rerio, Zebrafish), Gene spx2, Length 70 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
1M70.4Confident91.1Very high189 Ų189125 Ų12593%0.93160%0.603SS**  0-51.20-160.3168.3104.600111.7S3 R4 V5M1-S3 VanDerWaalsContact C-N 3.33Å; M1-S3 PolarHBondContact O-N 2.9Å; M1-R4 PolarHBondContact O-N 3.31Å; M1-R4 VanDerWaalsContact O-N 3.12Å; M1-V5 PolarHBondContact O-N 3.08Å
2I86.1Confident91.4Very high125 Ų125122.3 Ų122.364%0.64160%0.6SS**Hα-helixtrans-43.3-53175.4-90.373.1000112.7R4 V5 W6I2-R4 VanDerWaalsContact C-N 3.3Å; I2-R4 PolarHBondContact O-N 3.47Å; I2-V5 WeakPolarHBondContact O-CB 3.41Å; I2-V5 PolarHBondContact O-N 3.04Å; I2-W6 VanDerWaalsContact CG2-CD1 3.49Å; I2-W6 PolarHBondContact O-N 3.21Å; I2-W6 VanDerWaalsContact O-N 3.08Å
3S89.9Confident91.5Very high75 Ų75119.2 Ų119.252%0.52459%0.587SS.*Hα-helixtrans-56.8-39.1-176.952.80000114M1 W6 I7M1-S3 VanDerWaalsContact C-N 3.33Å; M1-S3 PolarHBondContact O-N 2.9Å; S3-W6 PolarHBondContact O-N 3.12Å; S3-I7 WeakPolarHBondContact O-CD1 3.46Å; S3-I7 VanDerWaalsContact O-CG1 3.25Å; S3-I7 WeakPolarHBondContact O-CG1 3.37Å; S3-I7 PolarHBondContact O-N 3.32Å; S3-I7 VanDerWaalsContact O-N 3.08Å
4R93.4Very high91.6Very high189 Ų189120.4 Ų120.471%0.71359%0.588SS**Hα-helixtrans-67.7-37.5178.5-59.2-175.879.1146.92.5111.5M1 I2 I7 L8M1-R4 PolarHBondContact O-N 3.31Å; M1-R4 VanDerWaalsContact O-N 3.12Å; I2-R4 VanDerWaalsContact C-N 3.3Å; I2-R4 PolarHBondContact O-N 3.47Å; R4-I7 PolarHBondContact O-N 3.41Å; R4-L8 WeakPolarHBondContact O-CG 3.33Å; R4-L8 PolarHBondContact O-N 3.08Å
5V94Very high91.6Very high86 Ų86119.2 Ų119.252%0.52158%0.584SS.*Hα-helixtrans-65.6-43.4177178.30000110.6M1 I2 I7 L8 W9M1-V5 PolarHBondContact O-N 3.08Å; I2-V5 WeakPolarHBondContact O-CB 3.41Å; I2-V5 PolarHBondContact O-N 3.04Å; V5-I7 PolarHBondContact O-N 3.39Å; V5-L8 PolarHBondContact O-N 3.43Å; V5-W9 WeakPolarHBondContact O-CB 3.38Å; V5-W9 PolarHBondContact O-N 3.25Å
6W94.8Very high91.4Very high168 Ų168119.1 Ų119.164%0.63659%0.586SS**Hα-helixtrans-62.1-41.9176.1-72.1101.4000112.4I2 S3 W9 T10I2-W6 VanDerWaalsContact CG2-CD1 3.49Å; I2-W6 PolarHBondContact O-N 3.21Å; I2-W6 VanDerWaalsContact O-N 3.08Å; S3-W6 PolarHBondContact O-N 3.12Å; W6-W9 PolarHBondContact O-N 2.99Å; W6-T10 WeakPolarHBondContact O-CG2 2.75Å; W6-T10 PolarHBondContact O-N 2.8Å; W6-T10 PolarHBondContact O-OG1 2.62Å
7I94.9Very high91.2Very high98 Ų98116.7 Ų116.750%0.50358%0.58SS.*Hα-helixtrans-62.7-43.7176.8-66.8161.6000111.2S3 R4 V5 T10 L11S3-I7 WeakPolarHBondContact O-CD1 3.46Å; S3-I7 VanDerWaalsContact O-CG1 3.25Å; S3-I7 WeakPolarHBondContact O-CG1 3.37Å; S3-I7 PolarHBondContact O-N 3.32Å; S3-I7 VanDerWaalsContact O-N 3.08Å; R4-I7 PolarHBondContact O-N 3.41Å; V5-I7 PolarHBondContact O-N 3.39Å; I7-T10 PolarHBondContact O-OG1 3.02Å; I7-L11 HydrophobicContact CG2-CD1 4.1Å; I7-L11 WeakPolarHBondContact O-CB 3.25Å; I7-L11 VanDerWaalsContact O-CG 3.29Å; I7-L11 WeakPolarHBondContact O-CG 3.48Å; I7-L11 PolarHBondContact O-N 3.04Å; I7-L11 VanDerWaalsContact O-N 3.09Å
8L94.5Very high90.9Very high114 Ų114113.3 Ų113.360%0.59757%0.566SS**Hα-helixtrans-65.7-40.9177.2-68.8173.5000111.5R4 V5 L11 V12R4-L8 WeakPolarHBondContact O-CG 3.33Å; R4-L8 PolarHBondContact O-N 3.08Å; V5-L8 PolarHBondContact O-N 3.43Å; L8-L11 PolarHBondContact O-N 3.45Å; L8-V12 WeakPolarHBondContact O-CG2 3.43Å; L8-V12 PolarHBondContact O-N 3.09Å
9W94.8Very high90.2Very high161 Ų161113.3 Ų113.361%0.6156%0.564SS**Hα-helixtrans-61.1-46.2177.5-174.1-97.2000112V5 W6 L11 V12 L13V5-W9 WeakPolarHBondContact O-CB 3.38Å; V5-W9 PolarHBondContact O-N 3.25Å; W6-W9 PolarHBondContact O-N 2.99Å; W9-L11 VanDerWaalsContact C-N 3.35Å; W9-L11 PolarHBondContact O-N 3.27Å; W9-V12 PolarHBondContact O-N 3.37Å; W9-L13 WeakPolarHBondContact O-CG 3.43Å; W9-L13 PolarHBondContact O-N 3.42Å; W9-L13 VanDerWaalsContact O-N 3.08Å
10T94.6Very high89.3Confident79 Ų79110 Ų11049%0.48555%0.553SS.*Hα-helixtrans-66.6-36178.456.30000112.3W6 I7 L13 F14W6-T10 WeakPolarHBondContact O-CG2 2.75Å; W6-T10 PolarHBondContact O-N 2.8Å; W6-T10 PolarHBondContact O-OG1 2.62Å; I7-T10 PolarHBondContact O-OG1 3.02Å; T10-L13 PolarHBondContact O-N 3.46Å; T10-F14 WeakPolarHBondContact O-CB 3.34Å; T10-F14 PolarHBondContact O-N 2.66Å
11L94.7Very high88.2Confident91 Ų91111 Ų11148%0.47656%0.555SS.*Hα-helixtrans-64.9-42.5174.6-75.2171.3000112.6I7 L8 W9 F14 L15I7-L11 HydrophobicContact CG2-CD1 4.1Å; I7-L11 WeakPolarHBondContact O-CB 3.25Å; I7-L11 VanDerWaalsContact O-CG 3.29Å; I7-L11 WeakPolarHBondContact O-CG 3.48Å; I7-L11 PolarHBondContact O-N 3.04Å; I7-L11 VanDerWaalsContact O-N 3.09Å; L8-L11 PolarHBondContact O-N 3.45Å; W9-L11 VanDerWaalsContact C-N 3.35Å; W9-L11 PolarHBondContact O-N 3.27Å; L11-F14 PolarHBondContact O-N 3.05Å; L11-L15 WeakPolarHBondContact O-CG 3.32Å; L11-L15 PolarHBondContact O-N 3Å
12V94.4Very high87.7Confident93 Ų93106.2 Ų106.256%0.56454%0.539SS*.Hα-helixtrans-63-43.8176.6170.90000110.8L8 W9 F14 L15 L16L8-V12 WeakPolarHBondContact O-CG2 3.43Å; L8-V12 PolarHBondContact O-N 3.09Å; W9-V12 PolarHBondContact O-N 3.37Å; V12-F14 VanDerWaalsContact C-N 3.34Å; V12-F14 PolarHBondContact O-N 3.39Å; V12-L15 PolarHBondContact O-N 3.02Å; V12-L16 WeakPolarHBondContact O-CB 3.36Å; V12-L16 PolarHBondContact O-N 3.43Å
13L93.6Very high86.3Confident82 Ų82105.9 Ų105.943%0.42954%0.538SS..Hα-helixtrans-62-41.9175.9-70.3177.4000111.9W9 T10 L16 V17W9-L13 WeakPolarHBondContact O-CG 3.43Å; W9-L13 PolarHBondContact O-N 3.42Å; W9-L13 VanDerWaalsContact O-N 3.08Å; T10-L13 PolarHBondContact O-N 3.46Å; L13-L16 PolarHBondContact O-N 3.08Å; L13-V17 VanDerWaalsContact O-CG2 3.32Å; L13-V17 WeakPolarHBondContact O-CG2 3.4Å; L13-V17 PolarHBondContact O-N 2.96Å; L13-V17 VanDerWaalsContact O-N 3.09Å
14F92.5Very high84.7Confident136 Ų136109.8 Ų109.860%0.59655%0.548SS*.Hα-helixtrans-61-49177.6-178.8-100.5000111.8T10 L11 V12 L16 V17 T18T10-F14 WeakPolarHBondContact O-CB 3.34Å; T10-F14 PolarHBondContact O-N 2.66Å; L11-F14 PolarHBondContact O-N 3.05Å; V12-F14 VanDerWaalsContact C-N 3.34Å; V12-F14 PolarHBondContact O-N 3.39Å; F14-L16 VanDerWaalsContact C-N 3.33Å; F14-L16 PolarHBondContact O-N 3.48Å; F14-V17 PolarHBondContact O-N 3.01Å; F14-T18 HydrophobicContact CD1-CG2 4.4Å; F14-T18 HydrophobicContact CE1-CG2 4Å; F14-T18 HydrophobicContact CE2-CG2 4.36Å; F14-T18 HydrophobicContact CZ-CG2 3.98Å; F14-T18 WeakPolarHBondContact O-CG2 3.36Å; F14-T18 PolarHBondContact O-N 3.48Å; F14-T18 PolarHBondContact O-OG1 3.37Å
15L90.7Very high82.8Confident102 Ų102109.9 Ų109.953%0.53455%0.553SS.*Hα-helixtrans-61.5-40178.1-70.7172.9000112.4L11 V12 V17 T18 E19L11-L15 WeakPolarHBondContact O-CG 3.32Å; L11-L15 PolarHBondContact O-N 3Å; V12-L15 PolarHBondContact O-N 3.02Å; L15-V17 VanDerWaalsContact C-N 3.33Å; L15-V17 PolarHBondContact O-N 3.01Å; L15-T18 WeakPolarHBondContact CA-OG1 3.29Å; L15-T18 PolarHBondContact O-N 3.35Å; L15-T18 PolarHBondContact O-OG1 2.98Å; L15-E19 WeakPolarHBondContact O-CB 3.5Å; L15-E19 WeakPolarHBondContact O-CG 3.41Å; L15-E19 PolarHBondContact O-N 3.21Å
16L89.2Confident80.8Confident117 Ų117108.3 Ų108.361%0.61355%0.546SS*.Hα-helixtrans-64.3-39.5178.6-169.768.3000111.8V12 L13 F14 S20V12-L16 WeakPolarHBondContact O-CB 3.36Å; V12-L16 PolarHBondContact O-N 3.43Å; L13-L16 PolarHBondContact O-N 3.08Å; F14-L16 VanDerWaalsContact C-N 3.33Å; F14-L16 PolarHBondContact O-N 3.48Å; L16-S20 VanDerWaalsContact O-CB 3.29Å; L16-S20 WeakPolarHBondContact O-CB 3.48Å; L16-S20 PolarHBondContact O-N 3.05Å; L16-S20 PolarHBondContact O-OG 2.92Å
17V87.3Confident78.8Confident79 Ų79106.2 Ų106.248%0.47956%0.557SS.*Hα-helixtrans-67.3-43.6176.31730000110.8L13 F14 L15 S20 H21L13-V17 VanDerWaalsContact O-CG2 3.32Å; L13-V17 WeakPolarHBondContact O-CG2 3.4Å; L13-V17 PolarHBondContact O-N 2.96Å; L13-V17 VanDerWaalsContact O-N 3.09Å; F14-V17 PolarHBondContact O-N 3.01Å; L15-V17 VanDerWaalsContact C-N 3.33Å; L15-V17 PolarHBondContact O-N 3.01Å; V17-S20 WeakPolarHBondContact CA-OG 3.27Å; V17-S20 PolarHBondContact O-OG 3.43Å; V17-H21 PolarHBondContact O-CD2 3.09Å; V17-H21 PolarHBondContact O-N 3.3Å
18T85.8Confident76.9Confident55 Ų55108 Ų10834%0.33757%0.567SS.*Hα-helixtrans-65.8-42.5179.553.40000112.7F14 L15 C22F14-T18 HydrophobicContact CD1-CG2 4.4Å; F14-T18 HydrophobicContact CE1-CG2 4Å; F14-T18 HydrophobicContact CE2-CG2 4.36Å; F14-T18 HydrophobicContact CZ-CG2 3.98Å; F14-T18 WeakPolarHBondContact O-CG2 3.36Å; F14-T18 PolarHBondContact O-N 3.48Å; F14-T18 PolarHBondContact O-OG1 3.37Å; L15-T18 WeakPolarHBondContact CA-OG1 3.29Å; L15-T18 PolarHBondContact O-N 3.35Å; L15-T18 PolarHBondContact O-OG1 2.98Å; T18-C22 PolarHBondContact O-N 2.88Å; T18-C22 VanDerWaalsContact O-N 3.11Å
19E77.7Confident74.7Confident113 Ų113106.7 Ų106.753%0.52857%0.567SS.*Hα-helixtrans-68.3-42.4179.1-71.9-61.7131.100111.9L15 H21 C22 I23L15-E19 WeakPolarHBondContact O-CB 3.5Å; L15-E19 WeakPolarHBondContact O-CG 3.41Å; L15-E19 PolarHBondContact O-N 3.21Å; E19-H21 VanDerWaalsContact C-N 3.31Å; E19-H21 PolarHBondContact O-N 2.94Å; E19-C22 WeakPolarHBondContact O-CB 3.31Å; E19-C22 PolarHBondContact O-N 2.96Å; E19-C22 VanDerWaalsContact O-N 3.09Å; E19-I23 WeakPolarHBondContact O-CD1 3.41Å; E19-I23 VanDerWaalsContact O-CG1 3.3Å; E19-I23 WeakPolarHBondContact O-CG1 3.4Å; E19-I23 PolarHBondContact O-N 3.38Å
20S72.6Confident72.9Confident48 Ų48106.1 Ų106.134%0.33657%0.569SS.*Hα-helixtrans-63.3-36.417955.90000112.7L16 V17 Q24L16-S20 VanDerWaalsContact O-CB 3.29Å; L16-S20 WeakPolarHBondContact O-CB 3.48Å; L16-S20 PolarHBondContact O-N 3.05Å; L16-S20 PolarHBondContact O-OG 2.92Å; V17-S20 WeakPolarHBondContact CA-OG 3.27Å; V17-S20 PolarHBondContact O-OG 3.43Å; S20-Q24 WeakPolarHBondContact O-CG 3.47Å; S20-Q24 PolarHBondContact O-N 3.48Å
21H66.6Low71.2Confident130 Ų130108.2 Ų108.260%0.60258%0.577SS**Hα-helixtrans-70.5-33.7172-81.2-66.1000113.2V17 E19V17-H21 PolarHBondContact O-CD2 3.09Å; V17-H21 PolarHBondContact O-N 3.3Å; E19-H21 VanDerWaalsContact C-N 3.31Å; E19-H21 PolarHBondContact O-N 2.94Å
22C60.2Low69.3Low89 Ų89111.4 Ų111.460%0.60158%0.583SS**Hα-helixtrans-67.4-42176.5-1640000111.5T18 E19 Q24 K25T18-C22 PolarHBondContact O-N 2.88Å; T18-C22 VanDerWaalsContact O-N 3.11Å; E19-C22 WeakPolarHBondContact O-CB 3.31Å; E19-C22 PolarHBondContact O-N 2.96Å; E19-C22 VanDerWaalsContact O-N 3.09Å; C22-Q24 PolarHBondContact O-N 2.93Å; C22-K25 PolarHBondContact O-N 3.42Å
23I57Low68.2Low119 Ų119108.6 Ų108.661%0.6157%0.573SS**Hα-helixtrans-63.7-40-179.8-69.4161.6000111.6E19 K25E19-I23 WeakPolarHBondContact O-CD1 3.41Å; E19-I23 VanDerWaalsContact O-CG1 3.3Å; E19-I23 WeakPolarHBondContact O-CG1 3.4Å; E19-I23 PolarHBondContact O-N 3.38Å; I23-K25 PolarHBondContact O-N 3.49Å
24Q54.9Low67Low156 Ų156110.2 Ų110.273%0.72959%0.588SS**Hα-helixtrans-74.7-21.2-176.9-70.1-174.526.300114.3S20 C22 S26S20-Q24 WeakPolarHBondContact O-CG 3.47Å; S20-Q24 PolarHBondContact O-N 3.48Å; C22-Q24 PolarHBondContact O-N 2.93Å; Q24-S26 PolarHBondContact O-N 3.45Å
25K53.7Low66.1Low192 Ų192111.9 Ų111.984%0.83560%0.598SS**THydrogen-bonded Turntrans-75.2-11.8-178.8-148.6177.3-178.4-168.40113.2C22 I23 S27C22-K25 PolarHBondContact O-N 3.42Å; I23-K25 PolarHBondContact O-N 3.49Å; K25-S27 VanDerWaalsContact C-N 3.32Å; K25-S27 PolarHBondContact O-N 3.39Å; K25-S27 VanDerWaalsContact O-N 3.12Å
26S53.2Low64.9Low53 Ų53108.2 Ų108.237%0.37158%0.581SS.*  trans-82.380.6166.2-173.30000109.8Q24 L28 S29Q24-S26 PolarHBondContact O-N 3.45Å; S26-L28 PolarHBondContact O-N 2.82Å; S26-L28 VanDerWaalsContact OG-C 3.28Å; S26-L28 PolarHBondContact OG-N 2.72Å; S26-S29 WeakPolarHBondContact O-CB 3.3Å; S26-S29 PolarHBondContact O-N 3.06Å; S26-S29 PolarHBondContact O-OG 3.35Å; S26-S29 PolarHBondContact OG-N 3.41Å; S26-S29 VanDerWaalsContact OG-N 3.16Å
27S52.9Low63.8Low124 Ų124108.1 Ų108.187%0.86758%0.579SS**THydrogen-bonded Turntrans-62.10.615659.50000112.4K25K25-S27 VanDerWaalsContact C-N 3.32Å; K25-S27 PolarHBondContact O-N 3.39Å; K25-S27 VanDerWaalsContact O-N 3.12Å
28L53.1Low62.9Low135 Ų135110.7 Ų110.771%0.70759%0.589SS**THydrogen-bonded Turntrans-98.415.5167.8-14692.6000112.8S26 K30S26-L28 PolarHBondContact O-N 2.82Å; S26-L28 VanDerWaalsContact OG-C 3.28Å; S26-L28 PolarHBondContact OG-N 2.72Å; L28-K30 PolarHBondContact O-N 3.44Å
29S49.3Very low61.9Low86 Ų86114.6 Ų114.660%0.60160%0.599SS**  trans-75.455.516159.20000109.6S26 N31S26-S29 WeakPolarHBondContact O-CB 3.3Å; S26-S29 PolarHBondContact O-N 3.06Å; S26-S29 PolarHBondContact O-OG 3.35Å; S26-S29 PolarHBondContact OG-N 3.41Å; S26-S29 VanDerWaalsContact OG-N 3.16Å; S29-N31 PolarHBondContact O-N 2.83Å
30K57.3Low61.1Low149 Ų149110.9 Ų110.965%0.64858%0.582SS**  trans-63.776.3161.4-164.9168.1-169.2161.10105.6L28 W32L28-K30 PolarHBondContact O-N 3.44Å; K30-W32 PolarHBondContact O-N 2.93Å; K30-W32 PolarHBondContact O-NE1 3.45Å
31N58Low60.8Low123 Ų123116.9 Ų116.966%0.65860%0.602SS**  trans24.982.8159.129.9-37000109.7S29 G33 S36S29-N31 PolarHBondContact O-N 2.83Å; N31-G33 VanDerWaalsContact C-N 3.35Å; N31-S36 VanDerWaalsContact C-OG 3.27Å; N31-S36 WeakPolarHBondContact O-CB 3.29Å; N31-S36 PolarHBondContact O-OG 3.09Å
32W54.5Low60.6Low159 Ų159114 Ų11460%0.60261%0.608SS**  trans-102.438.8173.9-70.296.7000110K30 S36 M37 L40K30-W32 PolarHBondContact O-N 2.93Å; K30-W32 PolarHBondContact O-NE1 3.45Å; W32-S36 VanDerWaalsContact C-OG 3.28Å; W32-S36 WeakPolarHBondContact CA-OG 3.48Å; W32-M37 HydrophobicContact CE3-CB 4.44Å; W32-L40 HydrophobicContact CD2-CD1 4.05Å; W32-L40 HydrophobicContact CE3-CD1 3.61Å; W32-L40 HydrophobicContact CH2-CB 4.49Å; W32-L40 HydrophobicContact CH2-CD1 3.23Å; W32-L40 HydrophobicContact CH2-CG 4.39Å; W32-L40 HydrophobicContact CZ2-CD1 3.65Å; W32-L40 HydrophobicContact CZ3-CB 4.16Å; W32-L40 HydrophobicContact CZ3-CD1 3.19Å; W32-L40 HydrophobicContact CZ3-CG 4.27Å
33G71.9Confident60.6Low34 Ų34116.3 Ų116.335%0.35161%0.608SS.*SBendtrans-54.7160.916100000110.7N31 Q35 S36 M37N31-G33 VanDerWaalsContact C-N 3.35Å; G33-Q35 PolarHBondContact O-N 3.19Å; G33-S36 VanDerWaalsContact C-OG 3.32Å; G33-S36 WeakPolarHBondContact CA-OG 3.49Å; G33-S36 PolarHBondContact N-OG 3.26Å; G33-S36 PolarHBondContact O-N 3.04Å; G33-S36 PolarHBondContact O-OG 3.46Å; G33-M37 PolarHBondContact O-N 2.98Å
34P68.4Low60.6Low116 Ų116115.7 Ų115.775%0.75360%0.602SS**Hα-helixtrans-52.3-34.3179.617.9-30.2000112.6M37 L38P34-M37 PolarHBondContact O-N 2.79Å; P34-L38 PolarHBondContact O-N 3.22Å
35Q74.1Confident60.5Low170 Ų170111.3 Ų111.379%0.79460%0.599SS**Hα-helixtrans-67.6-40.9178.5-164.6168.811.400113.7G33 L38 Y39G33-Q35 PolarHBondContact O-N 3.19Å; Q35-L38 WeakPolarHBondContact O-CB 3.46Å; Q35-L38 PolarHBondContact O-N 3.38Å; Q35-Y39 PolarHBondContact O-N 3.33Å
36S65.7Low60.6Low25 Ų25113.6 Ų113.618%0.17560%0.602CS.*Hα-helixtrans-72.9-33175.228.40000113.2N31 W32 G33 L38 Y39 L40N31-S36 VanDerWaalsContact C-OG 3.27Å; N31-S36 WeakPolarHBondContact O-CB 3.29Å; N31-S36 PolarHBondContact O-OG 3.09Å; W32-S36 VanDerWaalsContact C-OG 3.28Å; W32-S36 WeakPolarHBondContact CA-OG 3.48Å; G33-S36 VanDerWaalsContact C-OG 3.32Å; G33-S36 WeakPolarHBondContact CA-OG 3.49Å; G33-S36 PolarHBondContact N-OG 3.26Å; G33-S36 PolarHBondContact O-N 3.04Å; G33-S36 PolarHBondContact O-OG 3.46Å; S36-L38 VanDerWaalsContact C-N 3.29Å; S36-Y39 PolarHBondContact O-N 3.02Å; S36-L40 WeakPolarHBondContact O-CB 3.45Å; S36-L40 WeakPolarHBondContact O-CG 3.49Å; S36-L40 PolarHBondContact O-N 2.99Å
37M66.3Low60.9Low116 Ų116121.2 Ų121.257%0.57162%0.623SS**Hα-helixtrans-63.6-39.8170.6-172.416767.400110.5W32 G33 P34 L40 K41W32-M37 HydrophobicContact CE3-CB 4.44Å; G33-M37 PolarHBondContact O-N 2.98Å; P34-M37 PolarHBondContact O-N 2.79Å; M37-L40 PolarHBondContact O-N 2.91Å; M37-K41 VanDerWaalsContact O-CB 3.27Å; M37-K41 WeakPolarHBondContact O-CB 3.4Å; M37-K41 PolarHBondContact O-N 3.28Å
38L67.3Low60.9Low133 Ų133124.2 Ų124.270%0.69662%0.621SS**Hα-helixtrans-63.3-42173.2-172.5135.7000111.9P34 Q35 S36 L40 K41 G42P34-L38 PolarHBondContact O-N 3.22Å; Q35-L38 WeakPolarHBondContact O-CB 3.46Å; Q35-L38 PolarHBondContact O-N 3.38Å; S36-L38 VanDerWaalsContact C-N 3.29Å; L38-L40 PolarHBondContact O-N 3.36Å; L38-K41 PolarHBondContact O-N 3.24Å; L38-G42 PolarHBondContact O-N 2.86Å
39Y65.3Low61Low136 Ų136123.4 Ų123.453%0.53362%0.621SS.*Hα-helixtrans-62.1-42.2175.4-170.3-100.5000112.5Q35 S36 G42 K43Q35-Y39 PolarHBondContact O-N 3.33Å; S36-Y39 PolarHBondContact O-N 3.02Å; Y39-G42 PolarHBondContact O-N 3.12Å; Y39-K43 HydrophobicContact CE1-CD 3.84Å; Y39-K43 HydrophobicContact CE2-CD 4.47Å; Y39-K43 VanDerWaalsContact O-CB 3.31Å; Y39-K43 WeakPolarHBondContact O-CB 3.35Å; Y39-K43 PolarHBondContact O-N 3.16Å; Y39-K43 PolarHBondContact OH-NZ 3.48Å
40L61.8Low61Low36 Ų36122.2 Ų122.219%0.18861%0.611CS.*Hα-helixtrans-71.5-38.4177.3-71.9169.3000112.1W32 S36 M37 L38 G42 K43 H44W32-L40 HydrophobicContact CD2-CD1 4.05Å; W32-L40 HydrophobicContact CE3-CD1 3.61Å; W32-L40 HydrophobicContact CH2-CB 4.49Å; W32-L40 HydrophobicContact CH2-CD1 3.23Å; W32-L40 HydrophobicContact CH2-CG 4.39Å; W32-L40 HydrophobicContact CZ2-CD1 3.65Å; W32-L40 HydrophobicContact CZ3-CB 4.16Å; W32-L40 HydrophobicContact CZ3-CD1 3.19Å; W32-L40 HydrophobicContact CZ3-CG 4.27Å; S36-L40 WeakPolarHBondContact O-CB 3.45Å; S36-L40 WeakPolarHBondContact O-CG 3.49Å; S36-L40 PolarHBondContact O-N 2.99Å; M37-L40 PolarHBondContact O-N 2.91Å; L38-L40 PolarHBondContact O-N 3.36Å; L40-G42 VanDerWaalsContact C-N 3.31Å; L40-G42 PolarHBondContact O-N 3.31Å; L40-K43 PolarHBondContact O-N 2.94Å; L40-H44 WeakPolarHBondContact CD2-CE1 3.41Å; L40-H44 WeakPolarHBondContact CD2-ND1 3.39Å; L40-H44 WeakPolarHBondContact O-CA 3.39Å; L40-H44 WeakPolarHBondContact O-CB 3.21Å; L40-H44 PolarHBondContact O-N 3.05Å
41K66.2Low60.9Low174 Ų174123.2 Ų123.276%0.75762%0.624SS**Hα-helixtrans-61.2-41.1173.6-172.4167.8-177.4177.60111.4M37 L38 G45M37-K41 VanDerWaalsContact O-CB 3.27Å; M37-K41 WeakPolarHBondContact O-CB 3.4Å; M37-K41 PolarHBondContact O-N 3.28Å; L38-K41 PolarHBondContact O-N 3.24Å; K41-G45 PolarHBondContact O-N 2.82Å
42G62.2Low60.8Low70 Ų70122.2 Ų122.272%0.72262%0.617SS**Hα-helixtrans-70.9-42.417700000113.8L38 Y39 L40L38-G42 PolarHBondContact O-N 2.86Å; Y39-G42 PolarHBondContact O-N 3.12Å; L40-G42 VanDerWaalsContact C-N 3.31Å; L40-G42 PolarHBondContact O-N 3.31Å
43K59.3Low60.9Low136 Ų136120.9 Ų120.959%0.59162%0.622SS**Hα-helixtrans-97.1-26.3-169.6-141.3-177.3-169.4-174.60115Y39 L40Y39-K43 HydrophobicContact CE1-CD 3.84Å; Y39-K43 HydrophobicContact CE2-CD 4.47Å; Y39-K43 VanDerWaalsContact O-CB 3.31Å; Y39-K43 WeakPolarHBondContact O-CB 3.35Å; Y39-K43 PolarHBondContact O-N 3.16Å; Y39-K43 PolarHBondContact OH-NZ 3.48Å; L40-K43 PolarHBondContact O-N 2.94Å
44H56.5Low60.3Low107 Ų107126.4 Ų126.450%0.49564%0.643SS.*Hα-helixtrans-1151.1-178.6-59.978000113.5L40 R46 R47L40-H44 WeakPolarHBondContact CD2-CE1 3.41Å; L40-H44 WeakPolarHBondContact CD2-ND1 3.39Å; L40-H44 WeakPolarHBondContact O-CA 3.39Å; L40-H44 WeakPolarHBondContact O-CB 3.21Å; L40-H44 PolarHBondContact O-N 3.05Å; H44-R46 PolarHBondContact O-N 3.41Å; H44-R47 PolarHBondContact O-N 3.11Å
45G53.6Low59.8Low64 Ų64128.5 Ų128.566%0.6664%0.643SS**SBendtrans-63.5-18.8172.900000113.6K41K41-G45 PolarHBondContact O-N 2.82Å
46R56.2Low59.1Low239 Ų239127.7 Ų127.790%0.90264%0.637SS**  trans-98.875.2162.1-90.1-172.5154.5112.2-3.3109.4H44 F48H44-R46 PolarHBondContact O-N 3.41Å; R46-F48 VanDerWaalsContact C-N 3.35Å; R46-F48 PolarHBondContact O-N 3.13Å; R46-F48 VanDerWaalsContact O-N 3.13Å
47R58.7Low58.7Low213 Ų213131.8 Ų131.880%0.80466%0.656SS**  trans-65.9108.8149.1-72.4-175.7-178.9155.10.5105H44 V49H44-R47 PolarHBondContact O-N 3.11Å; R47-V49 VanDerWaalsContact C-N 3.28Å; R47-V49 PolarHBondContact O-N 2.94Å
48F53.7Low58.5Low188 Ų188129.4 Ų129.483%0.82565%0.651SS**  trans-58.8102.1162.7-157.1-92.9000104.8R46 P50R46-F48 VanDerWaalsContact C-N 3.35Å; R46-F48 PolarHBondContact O-N 3.13Å; R46-F48 VanDerWaalsContact O-N 3.13Å; F48-P50 HydrophobicContact CD1-CB 4.46Å; F48-P50 WeakPolarHBondContact O-CD 3.03Å
49V54.8Low58.2Low117 Ų117126.8 Ų126.871%0.70964%0.637SS**  trans-83.4100.1164.4178.20000103.1R47R47-V49 VanDerWaalsContact C-N 3.28Å; R47-V49 PolarHBondContact O-N 2.94Å
50P49.9Very low58Low62 Ų62123.5 Ų123.540%0.40363%0.634SS.*  trans-59141.4165.426.8-33.1000107.5F48 I52F48-P50 HydrophobicContact CD1-CB 4.46Å; F48-P50 WeakPolarHBondContact O-CD 3.03Å; P50-I52 HydrophobicContact CB-CD1 4.18Å; P50-I52 HydrophobicContact CB-CG1 3.98Å; P50-I52 HydrophobicContact CG-CD1 3.55Å; P50-I52 HydrophobicContact CG-CG1 3.81Å; P50-I52 PolarHBondContact O-N 2.68Å
51D55.3Low58Low170 Ų170123.3 Ų123.391%0.90964%0.641SS**  trans-59.681.6169.2-68.7-39.6000108.2
52I55.4Low57.9Low102 Ų102119.7 Ų119.752%0.52363%0.629SS.*  trans-11095.6172.2-59.4176.8000104.2P50 D54P50-I52 HydrophobicContact CB-CD1 4.18Å; P50-I52 HydrophobicContact CB-CG1 3.98Å; P50-I52 HydrophobicContact CG-CD1 3.55Å; P50-I52 HydrophobicContact CG-CG1 3.81Å; P50-I52 PolarHBondContact O-N 2.68Å; I52-D54 PolarHBondContact O-N 3.45Å
53D56.1Low58Low131 Ų131122.9 Ų122.970%0.70162%0.623SS**  trans-3.6114.1170.2-55.2-44.9000114.1H55 F56D53-H55 PolarHBondContact O-N 3.03Å; D53-F56 PolarHBondContact O-N 2.72Å
54D60Low58.5Low149 Ų149120.1 Ų120.180%0.79762%0.621SS**THydrogen-bonded Turntrans-46.2-16.9-179.1-63.1-47.7000114.8I52I52-D54 PolarHBondContact O-N 3.45Å
55H57.2Low59.1Low160 Ų160122.8 Ų122.874%0.74163%0.627SS**Hα-helixtrans-69.7-27.4178.8-137.4-76.3000114.5D53D53-H55 PolarHBondContact O-N 3.03Å
56F59Low59.8Low154 Ų154128.1 Ų128.168%0.67563%0.628SS**Hα-helixtrans-80.8-38.9-179.7-171-99.4000112.4D53 N59 S60D53-F56 PolarHBondContact O-N 2.72Å; F56-N59 PolarHBondContact O-N 3.28Å; F56-S60 PolarHBondContact O-N 3.35Å
57I58.1Low60.7Low111 Ų111120.2 Ų120.257%0.56961%0.614SS**Hα-helixtrans-66-43.1-178.2-61.1-175.8000110.5N59 S60 G61I57-N59 VanDerWaalsContact C-N 3.32Å; I57-N59 PolarHBondContact O-N 2.93Å; I57-S60 PolarHBondContact O-N 3.29Å; I57-S60 PolarHBondContact O-OG 3.35Å; I57-G61 PolarHBondContact O-N 3.43Å
58S61.5Low61.5Low66 Ų66115.1 Ų115.146%0.46261%0.606SS.*Hα-helixtrans-61.4-39.8-179.6105.90000112.2L62S58-L62 VanDerWaalsContact O-CG 3.31Å; S58-L62 WeakPolarHBondContact O-CG 3.26Å; S58-L62 PolarHBondContact O-N 3.13Å; S58-L62 VanDerWaalsContact O-N 3.14Å
59N60.5Low62.4Low77 Ų77113.9 Ų113.941%0.41260%0.601SS.*Hα-helixtrans-73.5-32.7-176.6-156.216.4000112.6F56 I57 K63F56-N59 PolarHBondContact O-N 3.28Å; I57-N59 VanDerWaalsContact C-N 3.32Å; I57-N59 PolarHBondContact O-N 2.93Å; N59-K63 WeakPolarHBondContact O-CB 3.21Å; N59-K63 WeakPolarHBondContact O-CG 3.4Å; N59-K63 PolarHBondContact O-N 3.28Å; N59-K63 VanDerWaalsContact O-N 3.14Å
60S61.9Low62.9Low67 Ų67119.9 Ų119.947%0.46962%0.617SS.*Hα-helixtrans-69.1-42.1177.170.90000112.4F56 I57 S64F56-S60 PolarHBondContact O-N 3.35Å; I57-S60 PolarHBondContact O-N 3.29Å; I57-S60 PolarHBondContact O-OG 3.35Å; S60-S64 PolarHBondContact O-N 3.14Å
61G62.4Low63.6Low32 Ų32122.8 Ų122.833%0.3363%0.628SS.*Hα-helixtrans-63.4-50.717700000111.3I57 K63 S64 W65I57-G61 PolarHBondContact O-N 3.43Å; G61-K63 PolarHBondContact O-N 3.3Å; G61-S64 WeakPolarHBondContact O-CB 3.31Å; G61-S64 PolarHBondContact O-N 3.21Å; G61-S64 VanDerWaalsContact O-N 3.15Å; G61-W65 PolarHBondContact O-N 2.94Å
62L63.5Low64Low98 Ų98120.3 Ų120.351%0.51361%0.613SS.*Hα-helixtrans-61.2-42.8-179-69172.7000112.2S58 S64 W65 Y66S58-L62 VanDerWaalsContact O-CG 3.31Å; S58-L62 WeakPolarHBondContact O-CG 3.26Å; S58-L62 PolarHBondContact O-N 3.13Å; S58-L62 VanDerWaalsContact O-N 3.14Å; L62-S64 VanDerWaalsContact C-N 3.27Å; L62-S64 PolarHBondContact O-N 3.4Å; L62-W65 PolarHBondContact O-N 3.14Å; L62-W65 VanDerWaalsContact O-N 3.13Å; L62-Y66 VanDerWaalsContact O-CD2 3.26Å; L62-Y66 WeakPolarHBondContact O-CD2 3.44Å; L62-Y66 PolarHBondContact O-N 3.22Å
63K64.7Low64.5Low137 Ų137121.3 Ų121.360%0.59662%0.618SS**Hα-helixtrans-58.2-38176.2-76.7177.3179.9-173.20112.9N59 G61 A67N59-K63 WeakPolarHBondContact O-CB 3.21Å; N59-K63 WeakPolarHBondContact O-CG 3.4Å; N59-K63 PolarHBondContact O-N 3.28Å; N59-K63 VanDerWaalsContact O-N 3.14Å; G61-K63 PolarHBondContact O-N 3.3Å; K63-A67 PolarHBondContact O-N 3.15Å
64S68.5Low65Low78 Ų78120.8 Ų120.855%0.54561%0.614SS.*Hα-helixtrans-65.9-40.1176.6-172.60000112.1S60 G61 L62 A67S60-S64 PolarHBondContact O-N 3.14Å; G61-S64 WeakPolarHBondContact O-CB 3.31Å; G61-S64 PolarHBondContact O-N 3.21Å; G61-S64 VanDerWaalsContact O-N 3.15Å; L62-S64 VanDerWaalsContact C-N 3.27Å; L62-S64 PolarHBondContact O-N 3.4Å; S64-A67 PolarHBondContact O-N 3.45Å
65W69.4Low65.3Low163 Ų163119 Ų11962%0.61760%0.602SS**Hα-helixtrans-70-39.8177.3-75.498000112.1G61 L62 A67 V68 F69G61-W65 PolarHBondContact O-N 2.94Å; L62-W65 PolarHBondContact O-N 3.14Å; L62-W65 VanDerWaalsContact O-N 3.13Å; W65-A67 PolarHBondContact O-N 3.3Å; W65-V68 PolarHBondContact O-N 3.47Å; W65-F69 AromaticContact CE3-CE2 3.68Å; W65-F69 HydrophobicContact CE3-CE2 3.68Å; W65-F69 HydrophobicContact CE3-CZ 4.23Å; W65-F69 HydrophobicContact CZ3-CE2 4.28Å; W65-F69 HydrophobicContact CZ3-CZ 4.39Å; W65-F69 VanDerWaalsContact O-CD2 3.24Å; W65-F69 WeakPolarHBondContact O-CD2 3.24Å; W65-F69 PolarHBondContact O-N 3.07Å
66Y69.3Low65.8Low177 Ų177116.3 Ų116.369%0.69459%0.593SS**Hα-helixtrans-60.6-31.7175.1-89.2-76000113.2L62 V68 K70L62-Y66 VanDerWaalsContact O-CD2 3.26Å; L62-Y66 WeakPolarHBondContact O-CD2 3.44Å; L62-Y66 PolarHBondContact O-N 3.22Å; Y66-V68 VanDerWaalsContact C-N 3.3Å; Y66-K70 PolarHBondContact O-N 3.29Å
67A74.9Confident66.3Low73 Ų73113.6 Ų113.660%0.60359%0.587SS**Hα-helixtrans-71.7-23.1176.100000113.6K63 S64 W65K63-A67 PolarHBondContact O-N 3.15Å; S64-A67 PolarHBondContact O-N 3.45Å; W65-A67 PolarHBondContact O-N 3.3Å
68V75Confident66.9Low105 Ų105113.8 Ų113.864%0.63659%0.588SS**Hα-helixtrans-84.8-29179.41750000111.7W65 Y66W65-V68 PolarHBondContact O-N 3.47Å; Y66-V68 VanDerWaalsContact C-N 3.3Å
69F72.3Confident67.4Low163 Ų163117.8 Ų117.872%0.71560%0.599SS**  trans-95.63.6-177.7-68.8-63.7000114.7W65W65-F69 AromaticContact CE3-CE2 3.68Å; W65-F69 HydrophobicContact CE3-CE2 3.68Å; W65-F69 HydrophobicContact CE3-CZ 4.23Å; W65-F69 HydrophobicContact CZ3-CE2 4.28Å; W65-F69 HydrophobicContact CZ3-CZ 4.39Å; W65-F69 VanDerWaalsContact O-CD2 3.24Å; W65-F69 WeakPolarHBondContact O-CD2 3.24Å; W65-F69 PolarHBondContact O-N 3.07Å
70K66Low68Low243 Ų243121.5 Ų121.5100%1.05762%0.616SS**  trans-98.90173-177.1171.7-178.4172.40110.4Y66Y66-K70 PolarHBondContact O-N 3.29Å

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