G4VHP5_SCHMA Loading...

Putative o-methyltransferase

AlphaFold DB , UniProt , Accession G4VHP5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 173 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M89.2Confident97Very high69 Ų6964.5 Ų64.534%0.3433%0.332SS..  0-33.60-62.8-51.8138.900115.3L3 L4 S5 Y25 S29M1-L3 PolarHBondContact O-N 3.45Å; M1-L3 VanDerWaalsContact O-N 3.09Å; M1-L4 PolarHBondContact O-N 2.84Å; M1-L4 HydrophobicContact SD-CD1 3.9Å; M1-S5 PolarHBondContact O-N 3.36Å; M1-S5 VanDerWaalsContact O-N 3.15Å; M1-Y25 HydrophobicContact CB-CD1 4.35Å; M1-Y25 HydrophobicContact CB-CE1 3.77Å; M1-Y25 HydrophobicContact CG-CD1 3.54Å; M1-Y25 HydrophobicContact CG-CE1 3.36Å; M1-Y25 HydrophobicContact CG-CG 4.47Å; M1-S29 VanDerWaalsContact CB-OG 3.24Å; M1-S29 WeakPolarHBondContact CB-OG 3.35Å
2Q94.5Very high97.1Very high151 Ų15169.9 Ų69.971%0.70636%0.362SS*.Hα-helixtrans-51.6-35179.3-67.517940.900115.2S5 N6Q2-S5 WeakPolarHBondContact CA-OG 3.42Å; Q2-S5 PolarHBondContact O-OG 2.71Å; Q2-N6 VanDerWaalsContact O-CB 3.29Å; Q2-N6 WeakPolarHBondContact O-CB 3.18Å; Q2-N6 VanDerWaalsContact O-CG 3.27Å; Q2-N6 PolarHBondContact O-N 3.18Å; Q2-N6 PolarHBondContact O-ND2 3.46Å; Q2-N6 VanDerWaalsContact O-ND2 3.16Å
3L97.2Very high97.2Very high71 Ų7164.7 Ų64.737%0.37234%0.335SS..Hα-helixtrans-60-49.5174.8176.661.7000111.5M1 N6 M7 L161 L163 L167M1-L3 PolarHBondContact O-N 3.45Å; M1-L3 VanDerWaalsContact O-N 3.09Å; L3-N6 PolarHBondContact O-N 2.98Å; L3-M7 HydrophobicContact CD1-CG 4.36Å; L3-M7 HydrophobicContact CD1-SD 4.19Å; L3-M7 HydrophobicContact CG-SD 4.05Å; L3-M7 VanDerWaalsContact O-CG 3.24Å; L3-M7 WeakPolarHBondContact O-CG 3.36Å; L3-M7 PolarHBondContact O-N 3.11Å; L3-L161 HydrophobicContact CD2-CD1 3.87Å; L3-L163 HydrophobicContact CD2-CD1 3.69Å; L3-L167 HydrophobicContact CD2-CD2 4Å
4L97.8Very high97.3Very high6 Ų669.1 Ų69.13%0.03135%0.345CS..Hα-helixtrans-66.1-40.5-177.8-58.7-174.3000111.8M1 M7 C8 F92 L94 A120 L167 I169M1-L4 PolarHBondContact O-N 2.84Å; M1-L4 HydrophobicContact SD-CD1 3.9Å; L4-M7 HydrophobicContact CD2-SD 4.4Å; L4-M7 PolarHBondContact O-N 2.95Å; L4-C8 PolarHBondContact O-N 2.95Å; L4-C8 PolarHBondContact O-SG 2.81Å; L4-F92 HydrophobicContact CB-CZ 4.2Å; L4-F92 HydrophobicContact CD1-CZ 4.49Å; L4-F92 HydrophobicContact CD2-CZ 4.21Å; L4-L94 HydrophobicContact CD1-CD1 3.78Å; L4-L94 HydrophobicContact CD1-CD2 3.94Å; L4-L94 HydrophobicContact CD1-CG 4.41Å; L4-A120 HydrophobicContact CD2-CB 3.72Å; L4-L167 HydrophobicContact CD2-CD2 4.07Å; L4-I169 HydrophobicContact CD2-CD1 4.35Å
5S98Very high97.4Very high12 Ų1268.1 Ų68.18%0.08434%0.338CS..Hα-helixtrans-64.2-45.2174.666.50000111.1M1 Q2 M7 C8 Y9 S29 V33M1-S5 PolarHBondContact O-N 3.36Å; M1-S5 VanDerWaalsContact O-N 3.15Å; Q2-S5 WeakPolarHBondContact CA-OG 3.42Å; Q2-S5 PolarHBondContact O-OG 2.71Å; S5-M7 VanDerWaalsContact C-N 3.26Å; S5-M7 PolarHBondContact O-N 3.14Å; S5-C8 WeakPolarHBondContact O-CB 3.28Å; S5-C8 PolarHBondContact O-N 2.98Å; S5-C8 VanDerWaalsContact O-N 3.13Å; S5-Y9 PolarHBondContact O-N 2.71Å; S5-S29 WeakPolarHBondContact CB-O 3.42Å; S5-V33 WeakPolarHBondContact O-CG2 3.4Å
6N98.4Very high97.5Very high97 Ų9763.8 Ų63.852%0.51932%0.317SS..Hα-helixtrans-61.4-33.4174.7-76.7-31000112.9Q2 L3 A10Q2-N6 VanDerWaalsContact O-CB 3.29Å; Q2-N6 WeakPolarHBondContact O-CB 3.18Å; Q2-N6 VanDerWaalsContact O-CG 3.27Å; Q2-N6 PolarHBondContact O-N 3.18Å; Q2-N6 PolarHBondContact O-ND2 3.46Å; Q2-N6 VanDerWaalsContact O-ND2 3.16Å; L3-N6 PolarHBondContact O-N 2.98Å; N6-A10 WeakPolarHBondContact O-CB 3.22Å; N6-A10 PolarHBondContact O-N 2.83Å
7M98.2Very high97.6Very high34 Ų3460.1 Ų60.117%0.16730%0.298CS..Hα-helixtrans-67.3-44.8173.4-70.5173.575.500111.7L3 L4 S5 Y9 A10 I11 I118 I169L3-M7 HydrophobicContact CD1-CG 4.36Å; L3-M7 HydrophobicContact CD1-SD 4.19Å; L3-M7 HydrophobicContact CG-SD 4.05Å; L3-M7 VanDerWaalsContact O-CG 3.24Å; L3-M7 WeakPolarHBondContact O-CG 3.36Å; L3-M7 PolarHBondContact O-N 3.11Å; L4-M7 HydrophobicContact CD2-SD 4.4Å; L4-M7 PolarHBondContact O-N 2.95Å; S5-M7 VanDerWaalsContact C-N 3.26Å; S5-M7 PolarHBondContact O-N 3.14Å; M7-Y9 VanDerWaalsContact C-N 3.31Å; M7-Y9 PolarHBondContact O-N 2.87Å; M7-A10 PolarHBondContact O-N 3Å; M7-I11 WeakPolarHBondContact O-CG1 3.27Å; M7-I11 PolarHBondContact O-N 3.09Å; M7-I11 VanDerWaalsContact O-N 3.08Å; M7-I118 HydrophobicContact CE-CD1 3.72Å; M7-I118 HydrophobicContact CE-CG2 3.9Å; M7-I169 HydrophobicContact CE-CB 4.39Å; M7-I169 HydrophobicContact CE-CD1 3.8Å; M7-I169 HydrophobicContact CE-CG1 3.98Å; M7-I169 HydrophobicContact CE-CG2 3.52Å; M7-I169 HydrophobicContact SD-CD1 3.95Å; M7-I169 HydrophobicContact SD-CG1 4.39Å
8C98.7Very high97.7Very high1 Ų156.7 Ų56.71%0.00728%0.282CS..Hα-helixtrans-57.6-45.6173.8-67.60000111.3L4 S5 I11 N12 A13 V33 L34 F92L4-C8 PolarHBondContact O-N 2.95Å; L4-C8 PolarHBondContact O-SG 2.81Å; S5-C8 WeakPolarHBondContact O-CB 3.28Å; S5-C8 PolarHBondContact O-N 2.98Å; S5-C8 VanDerWaalsContact O-N 3.13Å; C8-I11 PolarHBondContact O-N 2.94Å; C8-N12 PolarHBondContact O-N 3.29Å; C8-A13 HydrophobicContact CB-CB 3.94Å; C8-A13 WeakPolarHBondContact O-CB 3.19Å; C8-A13 PolarHBondContact O-N 3.34Å; C8-V33 HydrophobicContact CB-CG2 4.02Å; C8-L34 HydrophobicContact CB-CD2 4.49Å; C8-F92 WeakPolarHBondContact SG-CG 3.29Å
9Y98.5Very high97.7Very high158 Ų15853.7 Ų53.762%0.6227%0.267SS*.Hα-helixtrans-60.5-49.5175.9-172.9-96.8000111.6S5 M7 I11 N12 V33S5-Y9 PolarHBondContact O-N 2.71Å; M7-Y9 VanDerWaalsContact C-N 3.31Å; M7-Y9 PolarHBondContact O-N 2.87Å; Y9-I11 VanDerWaalsContact C-N 3.28Å; Y9-I11 PolarHBondContact O-N 3.17Å; Y9-N12 PolarHBondContact O-N 3.21Å; Y9-N12 VanDerWaalsContact O-N 3.07Å; Y9-V33 HydrophobicContact CD2-CB 4.33Å
10A98.4Very high97.8Very high76 Ų7651.6 Ų51.663%0.62826%0.259SS*.Hα-helixtrans-62.6-30.7-177.100000113.7N6 M7N6-A10 WeakPolarHBondContact O-CB 3.22Å; N6-A10 PolarHBondContact O-N 2.83Å; M7-A10 PolarHBondContact O-N 3Å
11I98.1Very high97.8Very high35 Ų3549.2 Ų49.218%0.17925%0.247CC..THydrogen-bonded Turntrans-924.5177.972.6175.5000113.9M7 C8 Y9 A13 D91 F92 R114 I118M7-I11 WeakPolarHBondContact O-CG1 3.27Å; M7-I11 PolarHBondContact O-N 3.09Å; M7-I11 VanDerWaalsContact O-N 3.08Å; C8-I11 PolarHBondContact O-N 2.94Å; Y9-I11 VanDerWaalsContact C-N 3.28Å; Y9-I11 PolarHBondContact O-N 3.17Å; I11-A13 VanDerWaalsContact C-N 3.31Å; I11-A13 HydrophobicContact CD1-CB 4.28Å; I11-A13 HydrophobicContact CG1-CB 3.98Å; I11-A13 PolarHBondContact O-N 3.2Å; I11-D91 HydrophobicContact CD1-CB 4.38Å; I11-D91 WeakPolarHBondContact CD1-O 3.19Å; I11-F92 HydrophobicContact CD1-CB 4.44Å; I11-R114 PolarHBondContact O-NH2 3.38Å; I11-I118 HydrophobicContact CD1-CB 4.49Å; I11-I118 HydrophobicContact CD1-CD1 4.17Å; I11-I118 HydrophobicContact CD1-CG1 4.13Å; I11-I118 HydrophobicContact CG2-CD1 3.76Å; I11-I118 HydrophobicContact CG2-CG1 4.49Å
12N98.1Very high98.2Very high129 Ų12952.5 Ų52.569%0.6926%0.257SS*.THydrogen-bonded Turntrans53.345.7-171.1-59.1-72.3000112.5C8 Y9C8-N12 PolarHBondContact O-N 3.29Å; Y9-N12 PolarHBondContact O-N 3.21Å; Y9-N12 VanDerWaalsContact O-N 3.07Å
13A98.7Very high98.4Very high2 Ų247.6 Ų47.62%0.01724%0.237CC..  trans-59.714017800000110.8C8 I11 T16 L34 P35 D91C8-A13 HydrophobicContact CB-CB 3.94Å; C8-A13 WeakPolarHBondContact O-CB 3.19Å; C8-A13 PolarHBondContact O-N 3.34Å; I11-A13 VanDerWaalsContact C-N 3.31Å; I11-A13 HydrophobicContact CD1-CB 4.28Å; I11-A13 HydrophobicContact CG1-CB 3.98Å; I11-A13 PolarHBondContact O-N 3.2Å; A13-T16 HydrophobicContact CB-CG2 3.95Å; A13-L34 HydrophobicContact CB-CD2 3.88Å; A13-L34 VanDerWaalsContact O-CD2 3.3Å; A13-L34 WeakPolarHBondContact O-CD2 3.15Å; A13-P35 WeakPolarHBondContact O-CD 3.31Å; A13-D91 HydrophobicContact CB-CB 3.78Å
14R98.8Very high98.4Very high126 Ų12644.2 Ų44.248%0.47522%0.22SC..  trans-123.1-38.8172.7-64.7-169.1-179-105.3-8.7111.6P35 D37 G38 C39 D91R14-P35 HydrophobicContact CG-CG 3.84Å; R14-D37 IonicContact CZ-OD2 3.67Å; R14-D37 IonicContact NH1-OD1 2.77Å; R14-D37 PolarHBondContact NH1-OD1 3.42Å; R14-D37 IonicContact NH1-OD2 3.93Å; R14-D37 PolarHBondContact NH1-OD2 2.84Å; R14-G38 CarbonylContact O-C 3.33Å; R14-G38 WeakPolarHBondContact O-CA 3.39Å; R14-C39 PolarHBondContact O-N 2.82Å; R14-D91 PolarHBondContact N-OD2 2.97Å
15K98.8Very high98.4Very high54 Ų5450.4 Ų50.424%0.23524%0.244CC..EExtended strand (participates in β ladder)trans-122.6113-176.8-163.2-171.2-176.1-172.20109.7C39 T89 F90 D91K15-C39 WeakPolarHBondContact CA-O 3.2Å; K15-T89 PolarHBondContact NZ-OG1 2.83Å; K15-F90 HydrophobicContact CB-CD1 4.3Å; K15-F90 HydrophobicContact CD-CD1 3.88Å; K15-F90 HydrophobicContact CD-CD2 4.3Å; K15-F90 HydrophobicContact CD-CE1 3.85Å; K15-F90 HydrophobicContact CD-CE2 4.26Å; K15-F90 HydrophobicContact CD-CG 4.14Å; K15-F90 HydrophobicContact CD-CZ 4.06Å; K15-F90 HydrophobicContact CG-CD1 3.62Å; K15-F90 HydrophobicContact CG-CE1 3.67Å; K15-F90 HydrophobicContact CG-CG 4.3Å; K15-F90 HydrophobicContact CG-CZ 4.36Å; K15-F90 WeakPolarHBondContact O-CA 3.49Å; K15-D91 PolarHBondContact N-OD2 3.03Å; K15-D91 PolarHBondContact O-N 3.01Å
16T98.9Very high98.4Very high0 Ų050.6 Ų50.60%025%0.245CC..EExtended strand (participates in β ladder)trans-124.8160.1-173.3710000111.7A13 I30 L34 C39 V40 L41 F92A13-T16 HydrophobicContact CB-CG2 3.95Å; T16-I30 HydrophobicContact CG2-CG2 4.02Å; T16-I30 WeakPolarHBondContact OG1-CG2 3.32Å; T16-L34 HydrophobicContact CG2-CD1 4.24Å; T16-L34 HydrophobicContact CG2-CD2 3.94Å; T16-C39 PolarHBondContact N-O 3.28Å; T16-V40 WeakPolarHBondContact OG1-CA 3.18Å; T16-V40 WeakPolarHBondContact OG1-CG2 3.35Å; T16-L41 WeakPolarHBondContact O-CB 3.25Å; T16-L41 PolarHBondContact O-N 3.02Å; T16-F92 CarbonylContact C-O 3.58Å; T16-F92 WeakPolarHBondContact CA-O 3.49Å; T16-F92 HydrophobicContact CG2-CB 3.82Å
17I98.9Very high98.4Very high0 Ų046 Ų460%022%0.22CC..EExtended strand (participates in β ladder)trans-118.3138.2175.9-49178.2000108.1I19 L41 L43 L78 F90 F92 A93 L94 L112I17-I19 HydrophobicContact CG2-CD1 4.15Å; I17-I19 HydrophobicContact CG2-CG1 3.78Å; I17-L41 WeakPolarHBondContact CA-O 3.49Å; I17-L43 HydrophobicContact CG2-CD1 4.17Å; I17-L78 HydrophobicContact CD1-CD2 3.88Å; I17-L78 HydrophobicContact CG2-CD2 4.05Å; I17-F90 HydrophobicContact CD1-CB 4.33Å; I17-F90 HydrophobicContact CD1-CD1 3.74Å; I17-F90 HydrophobicContact CD1-CD2 4.2Å; I17-F90 HydrophobicContact CD1-CE1 3.97Å; I17-F90 HydrophobicContact CD1-CE2 4.42Å; I17-F90 HydrophobicContact CD1-CG 3.84Å; I17-F90 HydrophobicContact CD1-CZ 4.29Å; I17-F90 HydrophobicContact CG1-CB 4.41Å; I17-F90 HydrophobicContact CG1-CD1 3.26Å; I17-F90 HydrophobicContact CG1-CE1 3.46Å; I17-F90 VanDerWaalsContact CG1-CE1 3.46Å; I17-F90 HydrophobicContact CG1-CG 3.87Å; I17-F90 HydrophobicContact CG1-CZ 4.23Å; I17-F92 PolarHBondContact N-O 2.95Å; I17-A93 HydrophobicContact CB-CB 3.95Å; I17-A93 HydrophobicContact CD1-CB 4.48Å; I17-A93 HydrophobicContact CG1-CB 4.48Å; I17-A93 CarbonylContact O-C 3.53Å; I17-A93 VanDerWaalsContact O-CA 3.3Å; I17-A93 WeakPolarHBondContact O-CA 3.46Å; I17-L94 PolarHBondContact O-N 2.88Å; I17-L112 HydrophobicContact CD1-CB 4.29Å; I17-L112 HydrophobicContact CD1-CD1 3.91Å
18D98.8Very high98.5Very high0 Ų045.6 Ų45.60%022%0.219CC..EExtended strand (participates in β ladder)trans-128.9109171.5-173.516.9000108.8S26 T27 V40 L41 L43D18-S26 PolarHBondContact OD1-OG 3.29Å; D18-S26 PolarHBondContact OD2-OG 2.87Å; D18-T27 VanDerWaalsContact OD2-CA 3.29Å; D18-T27 WeakPolarHBondContact OD2-CA 3.38Å; D18-T27 WeakPolarHBondContact OD2-CB 3.46Å; D18-T27 PolarHBondContact OD2-N 2.88Å; D18-T27 PolarHBondContact OD2-OG1 2.85Å; D18-V40 HydrophobicContact CB-CG1 3.92Å; D18-L41 PolarHBondContact N-O 2.73Å; D18-L43 PolarHBondContact O-N 2.77Å
19I98.9Very high98.4Very high0 Ų045.9 Ų45.90%022%0.221CC..EExtended strand (participates in β ladder)trans-102.3111.8-176.7-59.7163.4000108.3I17 L43 A74 L78 L94 I95 D96 A97 Y105I17-I19 HydrophobicContact CG2-CD1 4.15Å; I17-I19 HydrophobicContact CG2-CG1 3.78Å; I19-L43 HydrophobicContact CG1-CD1 4.19Å; I19-A74 HydrophobicContact CG2-CB 3.75Å; I19-L78 HydrophobicContact CD1-CD1 3.76Å; I19-L78 HydrophobicContact CD1-CD2 4.5Å; I19-L94 PolarHBondContact N-O 3.01Å; I19-I95 HydrophobicContact CD1-CG1 4.05Å; I19-D96 CarbonylContact O-C 3.41Å; I19-D96 WeakPolarHBondContact O-CA 3.2Å; I19-D96 PolarHBondContact O-N 2.79Å; I19-A97 HydrophobicContact CG2-CB 3.77Å; I19-Y105 HydrophobicContact CD1-CD1 4.35Å; I19-Y105 HydrophobicContact CD1-CG 4.34Å; I19-Y105 HydrophobicContact CG2-CD1 4.29Å; I19-Y105 HydrophobicContact CG2-CD2 4.29Å; I19-Y105 HydrophobicContact CG2-CE1 4.23Å; I19-Y105 HydrophobicContact CG2-CE2 4.23Å; I19-Y105 HydrophobicContact CG2-CG 4.33Å
20G98.3Very high98.5Very high11 Ų1138.5 Ų38.511%0.11319%0.192CC..  trans96.760.8-171.800000112.1Y22 L43 D96G20-Y22 VanDerWaalsContact C-N 3.27Å; G20-Y22 PolarHBondContact O-N 3.48Å; G20-L43 PolarHBondContact N-O 3.23Å; G20-D96 WeakPolarHBondContact CA-O 3.47Å
21V98.4Very high98.5Very high2 Ų234.9 Ų34.91%0.01216%0.162CC..  trans-58.6-38.5-176.8173.30000112.2T23 G24 G42 L43 D44 W58 F69V21-T23 PolarHBondContact O-N 3.36Å; V21-T23 VanDerWaalsContact O-N 3.13Å; V21-G24 WeakPolarHBondContact O-CA 3.44Å; V21-G24 PolarHBondContact O-N 3.07Å; V21-G42 VanDerWaalsContact CG2-CA 3.44Å; V21-L43 PolarHBondContact N-O 3.03Å; V21-D44 HydrophobicContact CB-CB 4.16Å; V21-D44 HydrophobicContact CG2-CB 4.45Å; V21-D44 PolarHBondContact N-OD2 2.9Å; V21-W58 HydrophobicContact CG1-CH2 4.18Å; V21-W58 HydrophobicContact CG1-CZ2 3.97Å; V21-F69 HydrophobicContact CB-CD2 4.38Å; V21-F69 HydrophobicContact CB-CE2 4.02Å; V21-F69 HydrophobicContact CG1-CD2 4.21Å; V21-F69 HydrophobicContact CG1-CE2 4.1Å; V21-F69 HydrophobicContact CG2-CD2 4.03Å; V21-F69 HydrophobicContact CG2-CE2 4.01Å
22Y97.8Very high98.5Very high138 Ų13838.4 Ų38.454%0.54118%0.178SC..THydrogen-bonded Turntrans48.7-116.4-176.8-175.5-136.5000111.6G20 G24 D44 Y49 C54G20-Y22 VanDerWaalsContact C-N 3.27Å; G20-Y22 PolarHBondContact O-N 3.48Å; Y22-G24 VanDerWaalsContact C-N 3.29Å; Y22-G24 PolarHBondContact O-N 3.26Å; Y22-D44 PolarHBondContact N-OD2 3.47Å; Y22-Y49 AromaticContact CD2-CD2 3.75Å; Y22-Y49 HydrophobicContact CD2-CD2 3.75Å; Y22-Y49 HydrophobicContact CD2-CE1 4.47Å; Y22-Y49 AromaticContact CD2-CE2 3.54Å; Y22-Y49 HydrophobicContact CD2-CE2 3.54Å; Y22-Y49 HydrophobicContact CD2-CG 4.32Å; Y22-Y49 AromaticContact CD2-CZ 3.94Å; Y22-Y49 HydrophobicContact CE2-CD1 4.35Å; Y22-Y49 HydrophobicContact CE2-CD2 4.08Å; Y22-Y49 AromaticContact CE2-CE1 3.85Å; Y22-Y49 HydrophobicContact CE2-CE1 3.85Å; Y22-Y49 AromaticContact CE2-CE2 3.56Å; Y22-Y49 HydrophobicContact CE2-CE2 3.56Å; Y22-Y49 HydrophobicContact CE2-CG 4.46Å; Y22-Y49 AromaticContact CE2-CZ 3.43Å; Y22-Y49 VanDerWaalsContact CE2-CZ 3.43Å; Y22-Y49 VanDerWaalsContact O-CB 3.27Å; Y22-Y49 WeakPolarHBondContact O-CB 3.21Å; Y22-C54 PolarHBondContact O-SG 2.91Å; Y22-C54 VanDerWaalsContact O-SG 3.36Å
23T98Very high98.5Very high47 Ų4734.2 Ų34.229%0.28816%0.157SC..THydrogen-bonded Turntrans-85.53.3178.655.80000114.1V21 Y49 Y53 C54V21-T23 PolarHBondContact O-N 3.36Å; V21-T23 VanDerWaalsContact O-N 3.13Å; T23-Y49 HydrophobicContact CG2-CD1 4.03Å; T23-Y49 HydrophobicContact CG2-CG 4.25Å; T23-Y53 HydrophobicContact CG2-CG 4.45Å; T23-C54 PolarHBondContact O-SG 2.76Å
24G98.1Very high98.5Very high1 Ų134.5 Ų34.51%0.0116%0.158CC..SBendtrans85.312.3170.300000115.4V21 Y22 L28 W58V21-G24 WeakPolarHBondContact O-CA 3.44Å; V21-G24 PolarHBondContact O-N 3.07Å; Y22-G24 VanDerWaalsContact C-N 3.29Å; Y22-G24 PolarHBondContact O-N 3.26Å; G24-L28 WeakPolarHBondContact O-CB 3.48Å; G24-L28 PolarHBondContact O-N 3.21Å; G24-W58 PolarHBondContact O-NE1 3.08Å; G24-W58 VanDerWaalsContact O-NE1 3.12Å
25Y98Very high98.5Very high135 Ų13530.6 Ų30.653%0.52915%0.149SC..Hα-helixtrans-72-41.5-175.2-178.7-124.9000113.8M1 S29M1-Y25 HydrophobicContact CB-CD1 4.35Å; M1-Y25 HydrophobicContact CB-CE1 3.77Å; M1-Y25 HydrophobicContact CG-CD1 3.54Å; M1-Y25 HydrophobicContact CG-CE1 3.36Å; M1-Y25 HydrophobicContact CG-CG 4.47Å; Y25-S29 WeakPolarHBondContact O-CB 3.22Å; Y25-S29 PolarHBondContact O-N 3.26Å; Y25-S29 PolarHBondContact O-OG 2.96Å
26S98Very high98.4Very high16 Ų1633.5 Ų33.511%0.11218%0.176CC..Hα-helixtrans-61.8-50.3172.243.90000110.7D18 L28 S29 I30D18-S26 PolarHBondContact OD1-OG 3.29Å; D18-S26 PolarHBondContact OD2-OG 2.87Å; S26-L28 VanDerWaalsContact C-N 3.33Å; S26-L28 PolarHBondContact O-N 3.44Å; S26-S29 PolarHBondContact O-N 2.69Å; S26-I30 WeakPolarHBondContact O-CG1 3.48Å; S26-I30 PolarHBondContact O-N 2.74Å
27T98.6Very high98.3Very high0 Ų038.5 Ų38.50%020%0.203CC..Hα-helixtrans-53.8-49.6176.9-47.40000111.1D18 I30 A31 V40 W58 V67D18-T27 VanDerWaalsContact OD2-CA 3.29Å; D18-T27 WeakPolarHBondContact OD2-CA 3.38Å; D18-T27 WeakPolarHBondContact OD2-CB 3.46Å; D18-T27 PolarHBondContact OD2-N 2.88Å; D18-T27 PolarHBondContact OD2-OG1 2.85Å; T27-I30 PolarHBondContact O-N 2.98Å; T27-A31 VanDerWaalsContact O-CB 3.28Å; T27-A31 WeakPolarHBondContact O-CB 3.42Å; T27-A31 PolarHBondContact O-N 3.44Å; T27-V40 HydrophobicContact CG2-CB 4.1Å; T27-V40 HydrophobicContact CG2-CG1 3.76Å; T27-W58 HydrophobicContact CG2-CH2 4.43Å; T27-W58 HydrophobicContact CG2-CZ2 3.68Å; T27-V67 HydrophobicContact CG2-CB 4.36Å; T27-V67 HydrophobicContact CG2-CG1 3.62Å; T27-V67 HydrophobicContact CG2-CG2 3.76Å
28L98.6Very high98.3Very high26 Ų2638.7 Ų38.714%0.13621%0.205CC..Hα-helixtrans-56.4-54.4176.9171.260.7000111G24 S26 I30 A31 E32 A57 A61 V63G24-L28 WeakPolarHBondContact O-CB 3.48Å; G24-L28 PolarHBondContact O-N 3.21Å; S26-L28 VanDerWaalsContact C-N 3.33Å; S26-L28 PolarHBondContact O-N 3.44Å; L28-I30 VanDerWaalsContact C-N 3.25Å; L28-I30 PolarHBondContact O-N 2.66Å; L28-A31 PolarHBondContact O-N 3.48Å; L28-A31 VanDerWaalsContact O-N 3.13Å; L28-E32 HydrophobicContact CD1-CG 4.06Å; L28-E32 WeakPolarHBondContact O-CG 3.42Å; L28-E32 PolarHBondContact O-N 2.83Å; L28-A57 HydrophobicContact CD2-CB 4.41Å; L28-A61 HydrophobicContact CD1-CB 3.39Å; L28-V63 HydrophobicContact CD1-CG2 3.71Å
29S98.6Very high98.3Very high8 Ų840.7 Ų40.76%0.05622%0.219CC..Hα-helixtrans-59.7-36.9-175.3-59.30000112.3M1 S5 Y25 S26M1-S29 VanDerWaalsContact CB-OG 3.24Å; M1-S29 WeakPolarHBondContact CB-OG 3.35Å; S5-S29 WeakPolarHBondContact CB-O 3.42Å; Y25-S29 WeakPolarHBondContact O-CB 3.22Å; Y25-S29 PolarHBondContact O-N 3.26Å; Y25-S29 PolarHBondContact O-OG 2.96Å; S26-S29 PolarHBondContact O-N 2.69Å
30I98.7Very high98.3Very high2 Ų240.7 Ų40.71%0.0122%0.219CC..Hα-helixtrans-72.9-48.4175.9-64.7167.1000109.9T16 S26 T27 L28 E32 V33 L34 V40 F92T16-I30 HydrophobicContact CG2-CG2 4.02Å; T16-I30 WeakPolarHBondContact OG1-CG2 3.32Å; S26-I30 WeakPolarHBondContact O-CG1 3.48Å; S26-I30 PolarHBondContact O-N 2.74Å; T27-I30 PolarHBondContact O-N 2.98Å; L28-I30 VanDerWaalsContact C-N 3.25Å; L28-I30 PolarHBondContact O-N 2.66Å; I30-E32 PolarHBondContact O-N 3.25Å; I30-V33 WeakPolarHBondContact O-CG2 3.45Å; I30-V33 PolarHBondContact O-N 3.28Å; I30-V33 VanDerWaalsContact O-N 3.12Å; I30-L34 HydrophobicContact CG2-CD1 4.33Å; I30-L34 HydrophobicContact CG2-CD2 4.29Å; I30-L34 HydrophobicContact CG2-CG 4.29Å; I30-L34 WeakPolarHBondContact O-CG 3.33Å; I30-L34 PolarHBondContact O-N 3.04Å; I30-V40 HydrophobicContact CB-CG2 4.2Å; I30-V40 HydrophobicContact CG2-CG2 3.81Å; I30-F92 HydrophobicContact CD1-CD1 4.18Å; I30-F92 HydrophobicContact CD1-CE1 3.7Å
31A98.7Very high98.3Very high0 Ų040.4 Ų40.40%021%0.214CC..Hα-helixtrans-60.5-31.2-176.200000113.6T27 L28 V33 V40 V63 K66 V67T27-A31 VanDerWaalsContact O-CB 3.28Å; T27-A31 WeakPolarHBondContact O-CB 3.42Å; T27-A31 PolarHBondContact O-N 3.44Å; L28-A31 PolarHBondContact O-N 3.48Å; L28-A31 VanDerWaalsContact O-N 3.13Å; A31-V33 VanDerWaalsContact C-N 3.27Å; A31-V33 PolarHBondContact O-N 3.43Å; A31-V40 HydrophobicContact CB-CG2 3.78Å; A31-V63 HydrophobicContact CB-CB 3.84Å; A31-V63 HydrophobicContact CB-CG1 4.36Å; A31-V63 HydrophobicContact CB-CG2 3.94Å; A31-K66 HydrophobicContact CB-CB 4.41Å; A31-K66 WeakPolarHBondContact O-CD 3.43Å; A31-K66 PolarHBondContact O-NZ 3.37Å; A31-V67 HydrophobicContact CB-CG2 4.29Å
32E98.2Very high98.3Very high110 Ų11040.3 Ų40.351%0.51421%0.214SC..THydrogen-bonded Turntrans-60.8-32.5176.7-77-177.6130.200113.4L28 I30 V63L28-E32 HydrophobicContact CD1-CG 4.06Å; L28-E32 WeakPolarHBondContact O-CG 3.42Å; L28-E32 PolarHBondContact O-N 2.83Å; I30-E32 PolarHBondContact O-N 3.25Å; E32-V63 HydrophobicContact CG-CG1 4.05Å
33V98.3Very high98.4Very high41 Ų4133.8 Ų33.825%0.24819%0.188CC..THydrogen-bonded Turntrans-98.6-11.9-175.7-62.20000114.1S5 C8 Y9 I30 A31S5-V33 WeakPolarHBondContact O-CG2 3.4Å; C8-V33 HydrophobicContact CB-CG2 4.02Å; Y9-V33 HydrophobicContact CD2-CB 4.33Å; I30-V33 WeakPolarHBondContact O-CG2 3.45Å; I30-V33 PolarHBondContact O-N 3.28Å; I30-V33 VanDerWaalsContact O-N 3.12Å; A31-V33 VanDerWaalsContact C-N 3.27Å; A31-V33 PolarHBondContact O-N 3.43Å
34L98.6Very high98.4Very high7 Ų732.5 Ų32.54%0.03718%0.179CC..SBendtrans-70153.3176.2-60.8-172.8000110.8C8 A13 T16 I30 V40 K66C8-L34 HydrophobicContact CB-CD2 4.49Å; A13-L34 HydrophobicContact CB-CD2 3.88Å; A13-L34 VanDerWaalsContact O-CD2 3.3Å; A13-L34 WeakPolarHBondContact O-CD2 3.15Å; T16-L34 HydrophobicContact CG2-CD1 4.24Å; T16-L34 HydrophobicContact CG2-CD2 3.94Å; I30-L34 HydrophobicContact CG2-CD1 4.33Å; I30-L34 HydrophobicContact CG2-CD2 4.29Å; I30-L34 HydrophobicContact CG2-CG 4.29Å; I30-L34 WeakPolarHBondContact O-CG 3.33Å; I30-L34 PolarHBondContact O-N 3.04Å; L34-V40 HydrophobicContact CD1-CG2 3.69Å; L34-K66 HydrophobicContact CB-CD 4.48Å; L34-K66 PolarHBondContact O-NZ 2.91Å
35P98.1Very high98.4Very high44 Ų4438.1 Ų38.129%0.28621%0.208SC..  trans-62.9171.817128.7-35000111.8A13 R14 D37 G38 K66A13-P35 WeakPolarHBondContact O-CD 3.31Å; R14-P35 HydrophobicContact CG-CG 3.84Å; P35-D37 WeakPolarHBondContact CB-OD1 3.18Å; P35-D37 WeakPolarHBondContact CG-OD1 3.32Å; P35-D37 PolarHBondContact O-N 3.17Å; P35-G38 PolarHBondContact O-N 3.28Å; P35-K66 VanDerWaalsContact O-CE 3.27Å; P35-K66 WeakPolarHBondContact O-CE 3.29Å; P35-K66 PolarHBondContact O-NZ 2.74Å
36S97.1Very high98.4Very high115 Ų11534.2 Ų34.280%0.80420%0.199SC*.THydrogen-bonded Turntrans-63.1-25.9-176.254.60000114.1
37D97.4Very high98.4Very high106 Ų10637.7 Ų37.757%0.56722%0.216SC*.THydrogen-bonded Turntrans-94.45.5174.365.7-40.5000113.2R14 P35R14-D37 IonicContact CZ-OD2 3.67Å; R14-D37 IonicContact NH1-OD1 2.77Å; R14-D37 PolarHBondContact NH1-OD1 3.42Å; R14-D37 IonicContact NH1-OD2 3.93Å; R14-D37 PolarHBondContact NH1-OD2 2.84Å; P35-D37 WeakPolarHBondContact CB-OD1 3.18Å; P35-D37 WeakPolarHBondContact CG-OD1 3.32Å; P35-D37 PolarHBondContact O-N 3.17Å
38G98.6Very high98.4Very high4 Ų440.5 Ų40.54%0.04124%0.239CC..  trans-76.3157.6177.100000112.8R14 P35 K66R14-G38 CarbonylContact O-C 3.33Å; R14-G38 WeakPolarHBondContact O-CA 3.39Å; P35-G38 PolarHBondContact O-N 3.28Å; G38-K66 WeakPolarHBondContact O-CB 3.47Å; G38-K66 WeakPolarHBondContact O-CG 3.33Å
39C98.7Very high98.4Very high42 Ų4243.1 Ų43.128%0.28425%0.248SC..EExtended strand (participates in β ladder)trans-140.5134.3-178-1790000111.9R14 K15 T16 K66R14-C39 PolarHBondContact O-N 2.82Å; K15-C39 WeakPolarHBondContact CA-O 3.2Å; T16-C39 PolarHBondContact N-O 3.28Å; C39-K66 CarbonylContact C-O 3.53Å; C39-K66 WeakPolarHBondContact CA-O 3.49Å
40V98.9Very high98.4Very high0 Ų044.4 Ų44.40%025%0.254CS..EExtended strand (participates in β ladder)trans-101.9114.2164.4-170.80000108.4T16 D18 T27 I30 A31 L34 G42 K66 D68T16-V40 WeakPolarHBondContact OG1-CA 3.18Å; T16-V40 WeakPolarHBondContact OG1-CG2 3.35Å; D18-V40 HydrophobicContact CB-CG1 3.92Å; T27-V40 HydrophobicContact CG2-CB 4.1Å; T27-V40 HydrophobicContact CG2-CG1 3.76Å; I30-V40 HydrophobicContact CB-CG2 4.2Å; I30-V40 HydrophobicContact CG2-CG2 3.81Å; A31-V40 HydrophobicContact CB-CG2 3.78Å; L34-V40 HydrophobicContact CD1-CG2 3.69Å; V40-G42 PolarHBondContact O-N 2.99Å; V40-K66 PolarHBondContact N-O 3.46Å; V40-D68 PolarHBondContact O-N 2.8Å
41L98.9Very high98.3Very high5 Ų552.2 Ų52.23%0.02629%0.287CS..EExtended strand (participates in β ladder)trans-78.5100.3166.8175.866.3000108.6T16 I17 D18 L43 D68 R70 L81 F90T16-L41 WeakPolarHBondContact O-CB 3.25Å; T16-L41 PolarHBondContact O-N 3.02Å; I17-L41 WeakPolarHBondContact CA-O 3.49Å; D18-L41 PolarHBondContact N-O 2.73Å; L41-L43 HydrophobicContact CD1-CD2 3.81Å; L41-L43 HydrophobicContact CD2-CD1 4.43Å; L41-L43 HydrophobicContact CD2-CD2 4.15Å; L41-L43 HydrophobicContact CD2-CG 4.45Å; L41-L43 HydrophobicContact CG-CD2 3.76Å; L41-L43 HydrophobicContact CG-CG 4.13Å; L41-D68 CarbonylContact C-O 3.44Å; L41-D68 WeakPolarHBondContact CA-O 3.42Å; L41-D68 HydrophobicContact CD1-CB 4.36Å; L41-R70 HydrophobicContact CD1-CG 3.87Å; L41-L81 HydrophobicContact CD2-CD1 3.46Å; L41-L81 VanDerWaalsContact CD2-CD1 3.46Å; L41-F90 HydrophobicContact CB-CE1 4.27Å; L41-F90 HydrophobicContact CD2-CE1 4.14Å; L41-F90 HydrophobicContact CD2-CZ 4.05Å
42G98.8Very high98.3Very high0 Ų057.4 Ų57.40%032%0.315CS..EExtended strand (participates in β ladder)trans-88.2122.4175.800000111V21 V40 D68 F69 R70V21-G42 VanDerWaalsContact CG2-CA 3.44Å; V40-G42 PolarHBondContact O-N 2.99Å; G42-D68 PolarHBondContact N-O 3.31Å; G42-F69 CarbonylContact O-C 3.55Å; G42-F69 WeakPolarHBondContact O-CA 3.38Å; G42-R70 PolarHBondContact O-N 3.46Å
43L98.9Very high98.3Very high1 Ų158.6 Ų58.61%0.00532%0.316CS..EExtended strand (participates in β ladder)trans-115.9127.6-179.6-55.5-176.4000109.9I17 D18 I19 G20 V21 L41 R70 A74 T77 L78I17-L43 HydrophobicContact CG2-CD1 4.17Å; D18-L43 PolarHBondContact O-N 2.77Å; I19-L43 HydrophobicContact CG1-CD1 4.19Å; G20-L43 PolarHBondContact N-O 3.23Å; V21-L43 PolarHBondContact N-O 3.03Å; L41-L43 HydrophobicContact CD1-CD2 3.81Å; L41-L43 HydrophobicContact CD2-CD1 4.43Å; L41-L43 HydrophobicContact CD2-CD2 4.15Å; L41-L43 HydrophobicContact CD2-CG 4.45Å; L41-L43 HydrophobicContact CG-CD2 3.76Å; L41-L43 HydrophobicContact CG-CG 4.13Å; L43-R70 HydrophobicContact CD2-CB 3.84Å; L43-R70 HydrophobicContact CD2-CG 4.43Å; L43-A74 HydrophobicContact CB-CB 3.97Å; L43-A74 HydrophobicContact CD1-CB 3.99Å; L43-T77 HydrophobicContact CD1-CG2 4.24Å; L43-T77 HydrophobicContact CD2-CG2 3.59Å; L43-L78 HydrophobicContact CD1-CD2 3.82Å; L43-L78 HydrophobicContact CD1-CG 4.01Å
44D98.6Very high98.3Very high19 Ų1956.7 Ų56.710%0.10230%0.304CS..EExtended strand (participates in β ladder)trans-147.2149.8174.4-152.1-57.2000111.1V21 Y22 T46 F69 R70 L71 G72V21-D44 HydrophobicContact CB-CB 4.16Å; V21-D44 HydrophobicContact CG2-CB 4.45Å; V21-D44 PolarHBondContact N-OD2 2.9Å; Y22-D44 PolarHBondContact N-OD2 3.47Å; D44-T46 WeakPolarHBondContact CB-O 3.2Å; D44-T46 WeakPolarHBondContact OD1-CG2 3.21Å; D44-T46 PolarHBondContact OD1-N 2.93Å; D44-F69 HydrophobicContact CB-CE2 3.74Å; D44-F69 HydrophobicContact CB-CZ 3.84Å; D44-R70 PolarHBondContact N-O 3.41Å; D44-L71 CarbonylContact O-C 3.6Å; D44-L71 WeakPolarHBondContact O-CA 3.46Å; D44-G72 CarbonylContact C-O 3.47Å; D44-G72 PolarHBondContact O-N 3.14Å
45I98.1Very high98.3Very high119 Ų11958.6 Ų58.661%0.6131%0.314SS*.SBendtrans-75.9-18.1176-163.760.8000111.7L71 M73I45-L71 WeakPolarHBondContact O-CD1 3.23Å; I45-M73 HydrophobicContact CD1-CG 3.96Å
46T98Very high98.3Very high54 Ų5459.5 Ų59.533%0.33132%0.32SS..  trans-133.9148.6179.2-173.40000112.1D44 A48 Y49 L71D44-T46 WeakPolarHBondContact CB-O 3.2Å; D44-T46 WeakPolarHBondContact OD1-CG2 3.21Å; D44-T46 PolarHBondContact OD1-N 2.93Å; T46-A48 HydrophobicContact CG2-CB 4.37Å; T46-A48 WeakPolarHBondContact OG1-CB 3.39Å; T46-A48 PolarHBondContact OG1-N 3.41Å; T46-Y49 HydrophobicContact CG2-CE2 4.48Å; T46-L71 VanDerWaalsContact C-CD1 3.49Å
47D98Very high98.4Very high89 Ų8955.3 Ų55.348%0.47629%0.292SS..  trans-102.811.8171.663.6-9.9000112.4Y49 L50 F69 L71D47-Y49 PolarHBondContact O-N 2.92Å; D47-L50 HydrophobicContact CB-CB 4.1Å; D47-L50 HydrophobicContact CB-CD2 4.19Å; D47-L50 VanDerWaalsContact O-CB 3.25Å; D47-L50 WeakPolarHBondContact O-CB 3.48Å; D47-L50 PolarHBondContact O-N 3.45Å; D47-F69 HydrophobicContact CB-CE1 4.24Å; D47-F69 HydrophobicContact CB-CZ 4.45Å; D47-L71 HydrophobicContact CB-CD1 4.23Å
48A98.3Very high98.5Very high59 Ų5950.5 Ų50.549%0.48827%0.266SS..THydrogen-bonded Turntrans-54-28.2-173.700000114.2T46T46-A48 HydrophobicContact CG2-CB 4.37Å; T46-A48 WeakPolarHBondContact OG1-CB 3.39Å; T46-A48 PolarHBondContact OG1-N 3.41Å
49Y98.2Very high98.5Very high81 Ų8156 Ų5632%0.31829%0.289SS..THydrogen-bonded Turntrans-105.3-6.2-179.3-51.7-79.6000113.3Y22 T23 T46 D47 Y53 C54Y22-Y49 AromaticContact CD2-CD2 3.75Å; Y22-Y49 HydrophobicContact CD2-CD2 3.75Å; Y22-Y49 HydrophobicContact CD2-CE1 4.47Å; Y22-Y49 AromaticContact CD2-CE2 3.54Å; Y22-Y49 HydrophobicContact CD2-CE2 3.54Å; Y22-Y49 HydrophobicContact CD2-CG 4.32Å; Y22-Y49 AromaticContact CD2-CZ 3.94Å; Y22-Y49 HydrophobicContact CE2-CD1 4.35Å; Y22-Y49 HydrophobicContact CE2-CD2 4.08Å; Y22-Y49 AromaticContact CE2-CE1 3.85Å; Y22-Y49 HydrophobicContact CE2-CE1 3.85Å; Y22-Y49 AromaticContact CE2-CE2 3.56Å; Y22-Y49 HydrophobicContact CE2-CE2 3.56Å; Y22-Y49 HydrophobicContact CE2-CG 4.46Å; Y22-Y49 AromaticContact CE2-CZ 3.43Å; Y22-Y49 VanDerWaalsContact CE2-CZ 3.43Å; Y22-Y49 VanDerWaalsContact O-CB 3.27Å; Y22-Y49 WeakPolarHBondContact O-CB 3.21Å; T23-Y49 HydrophobicContact CG2-CD1 4.03Å; T23-Y49 HydrophobicContact CG2-CG 4.25Å; T46-Y49 HydrophobicContact CG2-CE2 4.48Å; D47-Y49 PolarHBondContact O-N 2.92Å; Y49-Y53 AromaticContact CD1-CD2 3.93Å; Y49-Y53 HydrophobicContact CD1-CD2 3.93Å; Y49-Y53 AromaticContact CD1-CE2 3.98Å; Y49-Y53 HydrophobicContact CD1-CE2 3.98Å; Y49-Y53 HydrophobicContact CG-CD2 4.47Å; Y49-Y53 WeakPolarHBondContact O-CB 3.11Å; Y49-Y53 PolarHBondContact O-N 3Å; Y49-C54 PolarHBondContact O-N 2.91Å; Y49-C54 VanDerWaalsContact O-N 3.11Å; Y49-C54 PolarHBondContact O-SG 3.23Å
50L98.4Very high98.5Very high34 Ų3462 Ų6218%0.17832%0.315CS..Iπ-helixtrans-62.9-50.7-170.2-177.666.5000111.2D47 C54 I55 W58 F69D47-L50 HydrophobicContact CB-CB 4.1Å; D47-L50 HydrophobicContact CB-CD2 4.19Å; D47-L50 VanDerWaalsContact O-CB 3.25Å; D47-L50 WeakPolarHBondContact O-CB 3.48Å; D47-L50 PolarHBondContact O-N 3.45Å; L50-C54 HydrophobicContact CD1-CB 4.02Å; L50-C54 WeakPolarHBondContact O-CB 3.42Å; L50-C54 PolarHBondContact O-N 2.77Å; L50-I55 HydrophobicContact CD1-CD1 4.39Å; L50-I55 HydrophobicContact CD1-CG1 4.22Å; L50-I55 HydrophobicContact CG-CD1 3.97Å; L50-I55 HydrophobicContact CG-CG1 4.27Å; L50-I55 WeakPolarHBondContact O-CG1 3.37Å; L50-I55 PolarHBondContact O-N 2.94Å; L50-W58 HydrophobicContact CD1-CH2 3.85Å; L50-W58 HydrophobicContact CD1-CZ3 3.73Å; L50-F69 HydrophobicContact CD1-CB 4.27Å; L50-F69 HydrophobicContact CD1-CD1 4.07Å; L50-F69 HydrophobicContact CD1-CD2 3.93Å; L50-F69 HydrophobicContact CD1-CE1 4.41Å; L50-F69 HydrophobicContact CD1-CE2 4.27Å; L50-F69 HydrophobicContact CD1-CG 3.81Å; L50-F69 HydrophobicContact CD1-CZ 4.5Å; L50-F69 HydrophobicContact CD2-CD1 3.7Å; L50-F69 HydrophobicContact CD2-CE1 3.82Å; L50-F69 HydrophobicContact CD2-CG 4.29Å; L50-F69 HydrophobicContact CD2-CZ 4.49Å
51K98.2Very high98.4Very high166 Ų16663.8 Ų63.872%0.72233%0.33SS*.Iπ-helixtrans-71.8-41-175.1-175.6-176.9174.4-172.70112.9P56K51-P56 VanDerWaalsContact O-CD 3.23Å; K51-P56 WeakPolarHBondContact O-CD 3.27Å; K51-P56 WeakPolarHBondContact O-CG 3.28Å
52D98Very high98.4Very high109 Ų10966.3 Ų66.358%0.58336%0.357SS*.Iπ-helixtrans-94.6-22.9-167.2-62.7-24.3000113
53Y98.4Very high98.4Very high135 Ų13566.6 Ų66.653%0.52936%0.359SS..Iπ-helixtrans-120.8-55.2-178.6-58.9-87.4000112.4T23 Y49 A57T23-Y53 HydrophobicContact CG2-CG 4.45Å; Y49-Y53 AromaticContact CD1-CD2 3.93Å; Y49-Y53 HydrophobicContact CD1-CD2 3.93Å; Y49-Y53 AromaticContact CD1-CE2 3.98Å; Y49-Y53 HydrophobicContact CD1-CE2 3.98Å; Y49-Y53 HydrophobicContact CG-CD2 4.47Å; Y49-Y53 WeakPolarHBondContact O-CB 3.11Å; Y49-Y53 PolarHBondContact O-N 3Å; Y53-A57 VanDerWaalsContact O-CB 3.3Å; Y53-A57 WeakPolarHBondContact O-CB 3.34Å; Y53-A57 PolarHBondContact O-N 2.84Å
54C98.7Very high98.4Very high1 Ų170.2 Ų70.21%0.00738%0.376CS..Iπ-helixtrans-66.6-60.6-169.1-57.50000112.4Y22 T23 Y49 L50 A57 W58Y22-C54 PolarHBondContact O-SG 2.91Å; Y22-C54 VanDerWaalsContact O-SG 3.36Å; T23-C54 PolarHBondContact O-SG 2.76Å; Y49-C54 PolarHBondContact O-N 2.91Å; Y49-C54 VanDerWaalsContact O-N 3.11Å; Y49-C54 PolarHBondContact O-SG 3.23Å; L50-C54 HydrophobicContact CD1-CB 4.02Å; L50-C54 WeakPolarHBondContact O-CB 3.42Å; L50-C54 PolarHBondContact O-N 2.77Å; C54-A57 PolarHBondContact O-N 2.83Å; C54-W58 HydrophobicContact CB-CD2 4.15Å; C54-W58 HydrophobicContact CB-CE3 4.14Å; C54-W58 HydrophobicContact CB-CH2 3.54Å; C54-W58 HydrophobicContact CB-CZ2 3.54Å; C54-W58 HydrophobicContact CB-CZ3 3.85Å; C54-W58 VanDerWaalsContact O-CD2 3.28Å; C54-W58 PolarHBondContact O-N 2.85Å
55I98.7Very high98.4Very high48 Ų4874.8 Ų74.825%0.24641%0.409CS..Hα-helixtrans-58.8-46.8-177-69169.3000111.7L50 A57 W58 K59L50-I55 HydrophobicContact CD1-CD1 4.39Å; L50-I55 HydrophobicContact CD1-CG1 4.22Å; L50-I55 HydrophobicContact CG-CD1 3.97Å; L50-I55 HydrophobicContact CG-CG1 4.27Å; L50-I55 WeakPolarHBondContact O-CG1 3.37Å; L50-I55 PolarHBondContact O-N 2.94Å; I55-A57 VanDerWaalsContact C-N 3.34Å; I55-A57 PolarHBondContact O-N 2.8Å; I55-W58 HydrophobicContact CG1-CE3 4.33Å; I55-W58 HydrophobicContact CG1-CZ3 4.4Å; I55-W58 PolarHBondContact O-N 3.27Å; I55-K59 HydrophobicContact CG2-CD 3.93Å; I55-K59 HydrophobicContact CG2-CG 4.33Å; I55-K59 WeakPolarHBondContact O-CB 3.45Å; I55-K59 WeakPolarHBondContact O-CG 3.32Å; I55-K59 PolarHBondContact O-N 3.28Å
56P98.6Very high98.4Very high62 Ų6270.4 Ų70.440%0.40339%0.385SS..Hα-helixtrans-56.8-44.8175.6-27.636.4000113.2K51 M60K51-P56 VanDerWaalsContact O-CD 3.23Å; K51-P56 WeakPolarHBondContact O-CD 3.27Å; K51-P56 WeakPolarHBondContact O-CG 3.28Å; P56-M60 WeakPolarHBondContact O-CB 3.36Å; P56-M60 PolarHBondContact O-N 2.87Å
57A98.7Very high98.4Very high27 Ų2769 Ų6922%0.22338%0.377CS..Hα-helixtrans-66-45.6178.800000112L28 Y53 C54 I55 K59 M60 A61L28-A57 HydrophobicContact CD2-CB 4.41Å; Y53-A57 VanDerWaalsContact O-CB 3.3Å; Y53-A57 WeakPolarHBondContact O-CB 3.34Å; Y53-A57 PolarHBondContact O-N 2.84Å; C54-A57 PolarHBondContact O-N 2.83Å; I55-A57 VanDerWaalsContact C-N 3.34Å; I55-A57 PolarHBondContact O-N 2.8Å; A57-K59 VanDerWaalsContact C-N 3.34Å; A57-K59 PolarHBondContact O-N 3.45Å; A57-M60 PolarHBondContact O-N 3.27Å; A57-A61 PolarHBondContact O-N 3.48Å
58W98.7Very high98.5Very high6 Ų667.4 Ų67.42%0.02337%0.368CS..Hα-helixtrans-65.1-35.8178.9-57.7-24.2000112.6V21 G24 T27 L50 C54 I55 G62 V63 E64 V67 F69V21-W58 HydrophobicContact CG1-CH2 4.18Å; V21-W58 HydrophobicContact CG1-CZ2 3.97Å; G24-W58 PolarHBondContact O-NE1 3.08Å; G24-W58 VanDerWaalsContact O-NE1 3.12Å; T27-W58 HydrophobicContact CG2-CH2 4.43Å; T27-W58 HydrophobicContact CG2-CZ2 3.68Å; L50-W58 HydrophobicContact CD1-CH2 3.85Å; L50-W58 HydrophobicContact CD1-CZ3 3.73Å; C54-W58 HydrophobicContact CB-CD2 4.15Å; C54-W58 HydrophobicContact CB-CE3 4.14Å; C54-W58 HydrophobicContact CB-CH2 3.54Å; C54-W58 HydrophobicContact CB-CZ2 3.54Å; C54-W58 HydrophobicContact CB-CZ3 3.85Å; C54-W58 VanDerWaalsContact O-CD2 3.28Å; C54-W58 PolarHBondContact O-N 2.85Å; I55-W58 HydrophobicContact CG1-CE3 4.33Å; I55-W58 HydrophobicContact CG1-CZ3 4.4Å; I55-W58 PolarHBondContact O-N 3.27Å; W58-G62 PolarHBondContact O-N 2.91Å; W58-G62 VanDerWaalsContact O-N 3.1Å; W58-V63 HydrophobicContact CB-CG2 4.18Å; W58-V63 PolarHBondContact O-N 3.32Å; W58-E64 HydrophobicContact CB-CB 4.13Å; W58-E64 PolarHBondContact O-N 2.95Å; W58-V67 HydrophobicContact CD2-CG1 4.44Å; W58-V67 HydrophobicContact CD2-CG2 4.14Å; W58-V67 HydrophobicContact CE3-CB 4.19Å; W58-V67 HydrophobicContact CE3-CG1 4.06Å; W58-V67 HydrophobicContact CE3-CG2 4.32Å; W58-V67 HydrophobicContact CG-CG2 4.43Å; W58-V67 HydrophobicContact CH2-CG1 3.66Å; W58-V67 HydrophobicContact CZ2-CG1 4.07Å; W58-V67 HydrophobicContact CZ3-CB 4.27Å; W58-V67 HydrophobicContact CZ3-CG1 3.66Å; W58-F69 HydrophobicContact CH2-CD2 4.44Å
59K98.6Very high98.5Very high119 Ų11966.7 Ų66.752%0.51735%0.354SS..Hα-helixtrans-65.3-46.9172.1-79.8-179.9179176.40112I55 A57 A61 G62 E64I55-K59 HydrophobicContact CG2-CD 3.93Å; I55-K59 HydrophobicContact CG2-CG 4.33Å; I55-K59 WeakPolarHBondContact O-CB 3.45Å; I55-K59 WeakPolarHBondContact O-CG 3.32Å; I55-K59 PolarHBondContact O-N 3.28Å; A57-K59 VanDerWaalsContact C-N 3.34Å; A57-K59 PolarHBondContact O-N 3.45Å; K59-A61 PolarHBondContact O-N 3.13Å; K59-G62 PolarHBondContact O-N 2.95Å; K59-E64 WeakPolarHBondContact CE-OE1 3.3Å; K59-E64 WeakPolarHBondContact CE-OE2 3.43Å; K59-E64 HydrophobicContact CG-CB 4.2Å; K59-E64 HydrophobicContact CG-CG 4.39Å; K59-E64 WeakPolarHBondContact CG-OE2 3.24Å; K59-E64 IonicContact NZ-OE1 3.71Å
60M98.4Very high98.5Very high169 Ų16967.5 Ų67.583%0.83336%0.357SS*.Hα-helixtrans-60.5-36.2179.9-174.9173.970.200111.8P56 A57P56-M60 WeakPolarHBondContact O-CB 3.36Å; P56-M60 PolarHBondContact O-N 2.87Å; A57-M60 PolarHBondContact O-N 3.27Å
61A98.2Very high98.5Very high37 Ų3770.5 Ų70.531%0.30637%0.372SS..THydrogen-bonded Turntrans-83.7-5.7174.900000114.4L28 A57 K59 V63L28-A61 HydrophobicContact CD1-CB 3.39Å; A57-A61 PolarHBondContact O-N 3.48Å; K59-A61 PolarHBondContact O-N 3.13Å; A61-V63 VanDerWaalsContact C-N 3.33Å; A61-V63 HydrophobicContact CB-CG2 4.11Å; A61-V63 PolarHBondContact O-N 3.16Å
62G98.3Very high98.5Very high58 Ų5863.7 Ų63.760%0.59835%0.349SS*.THydrogen-bonded Turntrans70.125.3-179.900000114.6W58 K59W58-G62 PolarHBondContact O-N 2.91Å; W58-G62 VanDerWaalsContact O-N 3.1Å; K59-G62 PolarHBondContact O-N 2.95Å
63V98.5Very high98.5Very high6 Ų664.1 Ų64.14%0.03635%0.349CS..  trans-115.9-0.3-176.1-60.40000114.3L28 A31 E32 W58 A61 S65 K66L28-V63 HydrophobicContact CD1-CG2 3.71Å; A31-V63 HydrophobicContact CB-CB 3.84Å; A31-V63 HydrophobicContact CB-CG1 4.36Å; A31-V63 HydrophobicContact CB-CG2 3.94Å; E32-V63 HydrophobicContact CG-CG1 4.05Å; W58-V63 HydrophobicContact CB-CG2 4.18Å; W58-V63 PolarHBondContact O-N 3.32Å; A61-V63 VanDerWaalsContact C-N 3.33Å; A61-V63 HydrophobicContact CB-CG2 4.11Å; A61-V63 PolarHBondContact O-N 3.16Å; V63-S65 PolarHBondContact O-N 2.77Å; V63-S65 VanDerWaalsContact O-N 3.11Å; V63-K66 WeakPolarHBondContact O-CB 3.4Å; V63-K66 PolarHBondContact O-N 3.08Å
64E98.3Very high98.5Very high77 Ų7758 Ų5836%0.3633%0.327SS..G310 helixtrans-49-41.3179.8-177.3-171-15500112.6W58 K59 K66 V67W58-E64 HydrophobicContact CB-CB 4.13Å; W58-E64 PolarHBondContact O-N 2.95Å; K59-E64 WeakPolarHBondContact CE-OE1 3.3Å; K59-E64 WeakPolarHBondContact CE-OE2 3.43Å; K59-E64 HydrophobicContact CG-CB 4.2Å; K59-E64 HydrophobicContact CG-CG 4.39Å; K59-E64 WeakPolarHBondContact CG-OE2 3.24Å; K59-E64 IonicContact NZ-OE1 3.71Å; E64-K66 PolarHBondContact O-N 3.29Å; E64-K66 VanDerWaalsContact O-N 3.11Å; E64-V67 PolarHBondContact O-N 3.04Å
65S98.2Very high98.5Very high114 Ų11459.3 Ų59.380%0.79733%0.334SS*.G310 helixtrans-65.1-14.118057.80000114.8V63V63-S65 PolarHBondContact O-N 2.77Å; V63-S65 VanDerWaalsContact O-N 3.11Å
66K98.7Very high98.5Very high28 Ų2862 Ų6212%0.12235%0.346CS..G310 helixtrans-93.6-3176.3-58-177.5-173.4174.60112.6A31 L34 P35 G38 C39 V40 V63 E64A31-K66 HydrophobicContact CB-CB 4.41Å; A31-K66 WeakPolarHBondContact O-CD 3.43Å; A31-K66 PolarHBondContact O-NZ 3.37Å; L34-K66 HydrophobicContact CB-CD 4.48Å; L34-K66 PolarHBondContact O-NZ 2.91Å; P35-K66 VanDerWaalsContact O-CE 3.27Å; P35-K66 WeakPolarHBondContact O-CE 3.29Å; P35-K66 PolarHBondContact O-NZ 2.74Å; G38-K66 WeakPolarHBondContact O-CB 3.47Å; G38-K66 WeakPolarHBondContact O-CG 3.33Å; C39-K66 CarbonylContact C-O 3.53Å; C39-K66 WeakPolarHBondContact CA-O 3.49Å; V40-K66 PolarHBondContact N-O 3.46Å; V63-K66 WeakPolarHBondContact O-CB 3.4Å; V63-K66 PolarHBondContact O-N 3.08Å; E64-K66 PolarHBondContact O-N 3.29Å; E64-K66 VanDerWaalsContact O-N 3.11Å
67V98.8Very high98.5Very high24 Ų2460 Ų6015%0.14533%0.333CS..EExtended strand (participates in β ladder)trans-105.9119-175.4-176.40000110.5T27 A31 W58 E64T27-V67 HydrophobicContact CG2-CB 4.36Å; T27-V67 HydrophobicContact CG2-CG1 3.62Å; T27-V67 HydrophobicContact CG2-CG2 3.76Å; A31-V67 HydrophobicContact CB-CG2 4.29Å; W58-V67 HydrophobicContact CD2-CG1 4.44Å; W58-V67 HydrophobicContact CD2-CG2 4.14Å; W58-V67 HydrophobicContact CE3-CB 4.19Å; W58-V67 HydrophobicContact CE3-CG1 4.06Å; W58-V67 HydrophobicContact CE3-CG2 4.32Å; W58-V67 HydrophobicContact CG-CG2 4.43Å; W58-V67 HydrophobicContact CH2-CG1 3.66Å; W58-V67 HydrophobicContact CZ2-CG1 4.07Å; W58-V67 HydrophobicContact CZ3-CB 4.27Å; W58-V67 HydrophobicContact CZ3-CG1 3.66Å; E64-V67 PolarHBondContact O-N 3.04Å
68D98.7Very high98.5Very high56 Ų5658.8 Ų58.830%0.29932%0.322SS..EExtended strand (participates in β ladder)trans-100.795.1168177.67.8000108V40 L41 G42 R70V40-D68 PolarHBondContact O-N 2.8Å; L41-D68 CarbonylContact C-O 3.44Å; L41-D68 WeakPolarHBondContact CA-O 3.42Å; L41-D68 HydrophobicContact CD1-CB 4.36Å; G42-D68 PolarHBondContact N-O 3.31Å; D68-R70 IonicContact OD1-NE 3.05Å; D68-R70 PolarHBondContact OD1-NE 2.91Å; D68-R70 IonicContact OD2-CZ 3.25Å; D68-R70 VanDerWaalsContact OD2-CZ 3.32Å; D68-R70 IonicContact OD2-NE 2.74Å; D68-R70 PolarHBondContact OD2-NE 3.43Å; D68-R70 IonicContact OD2-NH2 3.32Å; D68-R70 PolarHBondContact OD2-NH2 2.94Å
69F98.7Very high98.5Very high44 Ų4461.5 Ų61.519%0.19334%0.335CS..EExtended strand (participates in β ladder)trans-86129.3176.9-179.7-90.1000110.9V21 G42 D44 D47 L50 W58 L71V21-F69 HydrophobicContact CB-CD2 4.38Å; V21-F69 HydrophobicContact CB-CE2 4.02Å; V21-F69 HydrophobicContact CG1-CD2 4.21Å; V21-F69 HydrophobicContact CG1-CE2 4.1Å; V21-F69 HydrophobicContact CG2-CD2 4.03Å; V21-F69 HydrophobicContact CG2-CE2 4.01Å; G42-F69 CarbonylContact O-C 3.55Å; G42-F69 WeakPolarHBondContact O-CA 3.38Å; D44-F69 HydrophobicContact CB-CE2 3.74Å; D44-F69 HydrophobicContact CB-CZ 3.84Å; D47-F69 HydrophobicContact CB-CE1 4.24Å; D47-F69 HydrophobicContact CB-CZ 4.45Å; L50-F69 HydrophobicContact CD1-CB 4.27Å; L50-F69 HydrophobicContact CD1-CD1 4.07Å; L50-F69 HydrophobicContact CD1-CD2 3.93Å; L50-F69 HydrophobicContact CD1-CE1 4.41Å; L50-F69 HydrophobicContact CD1-CE2 4.27Å; L50-F69 HydrophobicContact CD1-CG 3.81Å; L50-F69 HydrophobicContact CD1-CZ 4.5Å; L50-F69 HydrophobicContact CD2-CD1 3.7Å; L50-F69 HydrophobicContact CD2-CE1 3.82Å; L50-F69 HydrophobicContact CD2-CG 4.29Å; L50-F69 HydrophobicContact CD2-CZ 4.49Å; W58-F69 HydrophobicContact CH2-CD2 4.44Å; F69-L71 HydrophobicContact CE1-CB 4.13Å
70R98.6Very high98.5Very high98 Ų9859.1 Ų59.137%0.3733%0.328SS..EExtended strand (participates in β ladder)trans-127.3117.9176.4-54.9-169.3-172.1178.52.9111.6L41 G42 L43 D44 D68L41-R70 HydrophobicContact CD1-CG 3.87Å; G42-R70 PolarHBondContact O-N 3.46Å; L43-R70 HydrophobicContact CD2-CB 3.84Å; L43-R70 HydrophobicContact CD2-CG 4.43Å; D44-R70 PolarHBondContact N-O 3.41Å; D68-R70 IonicContact OD1-NE 3.05Å; D68-R70 PolarHBondContact OD1-NE 2.91Å; D68-R70 IonicContact OD2-CZ 3.25Å; D68-R70 VanDerWaalsContact OD2-CZ 3.32Å; D68-R70 IonicContact OD2-NE 2.74Å; D68-R70 PolarHBondContact OD2-NE 3.43Å; D68-R70 IonicContact OD2-NH2 3.32Å; D68-R70 PolarHBondContact OD2-NH2 2.94Å
71L98.6Very high98.6Very high96 Ų9651.8 Ų51.850%0.50329%0.292SS..EExtended strand (participates in β ladder)trans-75.7132.8175.3-178.465.2000111.3D44 I45 T46 D47 F69D44-L71 CarbonylContact O-C 3.6Å; D44-L71 WeakPolarHBondContact O-CA 3.46Å; I45-L71 WeakPolarHBondContact O-CD1 3.23Å; T46-L71 VanDerWaalsContact C-CD1 3.49Å; D47-L71 HydrophobicContact CB-CD1 4.23Å; F69-L71 HydrophobicContact CE1-CB 4.13Å
72G98.1Very high98.6Very high23 Ų2351.3 Ų51.324%0.23728%0.284CS..SBendtrans137.5-166.6169.700000113.3D44 A74D44-G72 CarbonylContact C-O 3.47Å; D44-G72 PolarHBondContact O-N 3.14Å; G72-A74 PolarHBondContact O-N 3.25Å
73M98.3Very high98.6Very high118 Ų11853.5 Ų53.558%0.58128%0.283SS*.  trans-67.9117.7176.6-64.7-178.373.600110.2I45 T75 Q76 T77I45-M73 HydrophobicContact CD1-CG 3.96Å; M73-T75 VanDerWaalsContact C-N 3.26Å; M73-T75 PolarHBondContact O-N 3.43Å; M73-Q76 HydrophobicContact CB-CB 4.34Å; M73-Q76 PolarHBondContact O-N 3.45Å; M73-Q76 VanDerWaalsContact O-N 3.13Å; M73-T77 PolarHBondContact O-N 3.28Å
74A98.6Very high98.6Very high7 Ų759.1 Ų59.16%0.05831%0.312CS..Hα-helixtrans-58.4-38.7-178.600000111.9I19 L43 G72 Q76 T77 L78 Y105I19-A74 HydrophobicContact CG2-CB 3.75Å; L43-A74 HydrophobicContact CB-CB 3.97Å; L43-A74 HydrophobicContact CD1-CB 3.99Å; G72-A74 PolarHBondContact O-N 3.25Å; A74-Q76 VanDerWaalsContact C-N 3.32Å; A74-Q76 PolarHBondContact O-N 3.45Å; A74-T77 PolarHBondContact O-N 3.05Å; A74-T77 VanDerWaalsContact O-N 3.15Å; A74-L78 WeakPolarHBondContact O-CG 3.46Å; A74-L78 PolarHBondContact O-N 3.1Å; A74-Y105 HydrophobicContact CB-CD1 4.42Å; A74-Y105 HydrophobicContact CB-CE1 3.73Å
75T98.5Very high98.6Very high28 Ų2858.2 Ų58.217%0.17232%0.324CS..Hα-helixtrans-55.7-42.9176.650.50000112.9M73 L78 Q79 N104 Y105 L108M73-T75 VanDerWaalsContact C-N 3.26Å; M73-T75 PolarHBondContact O-N 3.43Å; T75-L78 PolarHBondContact O-N 3.06Å; T75-Q79 WeakPolarHBondContact O-CB 3.19Å; T75-Q79 PolarHBondContact O-N 3.47Å; T75-N104 HydrophobicContact CG2-CB 4.03Å; T75-Y105 HydrophobicContact CG2-CD1 3.89Å; T75-Y105 HydrophobicContact CG2-CE1 3.48Å; T75-Y105 VanDerWaalsContact CG2-CE1 3.48Å; T75-L108 HydrophobicContact CG2-CD1 4.14Å
76Q98.6Very high98.6Very high106 Ų10655.8 Ų55.850%0.49530%0.3SS..Hα-helixtrans-66-43.4178.1-175.46459.400111.3M73 A74 Q79 N80M73-Q76 HydrophobicContact CB-CB 4.34Å; M73-Q76 PolarHBondContact O-N 3.45Å; M73-Q76 VanDerWaalsContact O-N 3.13Å; A74-Q76 VanDerWaalsContact C-N 3.32Å; A74-Q76 PolarHBondContact O-N 3.45Å; Q76-Q79 PolarHBondContact O-N 3.08Å; Q76-N80 PolarHBondContact NE2-OD1 2.83Å; Q76-N80 WeakPolarHBondContact O-CB 3.42Å; Q76-N80 PolarHBondContact O-N 2.87Å; Q76-N80 PolarHBondContact O-ND2 2.89Å; Q76-N80 PolarHBondContact O-OD1 2.83Å
77T98.7Very high98.6Very high20 Ų2057.1 Ų57.112%0.12331%0.312CS..Hα-helixtrans-63.5-43.7178.2-60.90000111.4L43 M73 A74 N80 L81L43-T77 HydrophobicContact CD1-CG2 4.24Å; L43-T77 HydrophobicContact CD2-CG2 3.59Å; M73-T77 PolarHBondContact O-N 3.28Å; A74-T77 PolarHBondContact O-N 3.05Å; A74-T77 VanDerWaalsContact O-N 3.15Å; T77-N80 PolarHBondContact O-N 2.85Å; T77-L81 HydrophobicContact CG2-CD1 4.45Å; T77-L81 WeakPolarHBondContact O-CG 3.35Å; T77-L81 PolarHBondContact O-N 2.79Å
78L98.9Very high98.6Very high0 Ų060.7 Ų60.70%033%0.327CS..Hα-helixtrans-65-43177.6-62.2169.4000111.7I17 I19 L43 A74 T75 L81 I82 Y105 L108 L112I17-L78 HydrophobicContact CD1-CD2 3.88Å; I17-L78 HydrophobicContact CG2-CD2 4.05Å; I19-L78 HydrophobicContact CD1-CD1 3.76Å; I19-L78 HydrophobicContact CD1-CD2 4.5Å; L43-L78 HydrophobicContact CD1-CD2 3.82Å; L43-L78 HydrophobicContact CD1-CG 4.01Å; A74-L78 WeakPolarHBondContact O-CG 3.46Å; A74-L78 PolarHBondContact O-N 3.1Å; T75-L78 PolarHBondContact O-N 3.06Å; L78-L81 WeakPolarHBondContact O-CB 3.34Å; L78-L81 PolarHBondContact O-N 2.82Å; L78-I82 WeakPolarHBondContact O-CG1 3.27Å; L78-I82 PolarHBondContact O-N 3.48Å; L78-I82 VanDerWaalsContact O-N 3.14Å; L78-Y105 HydrophobicContact CD1-CD1 4.15Å; L78-L108 HydrophobicContact CB-CB 3.91Å; L78-L108 HydrophobicContact CB-CD1 4.05Å; L78-L108 HydrophobicContact CB-CG 4.45Å; L78-L108 HydrophobicContact CD1-CB 3.98Å; L78-L108 HydrophobicContact CD1-CD1 4.21Å; L78-L112 HydrophobicContact CB-CD1 4.02Å; L78-L112 HydrophobicContact CD2-CD1 3.58Å; L78-L112 HydrophobicContact CG-CD1 4.39Å
79Q98.8Very high98.6Very high63 Ų6360.7 Ų60.729%0.29433%0.33SS..Hα-helixtrans-62.5-44.7175.9-174.258.256.700111.4T75 Q76 L81 I82 D83 L108T75-Q79 WeakPolarHBondContact O-CB 3.19Å; T75-Q79 PolarHBondContact O-N 3.47Å; Q76-Q79 PolarHBondContact O-N 3.08Å; Q79-L81 VanDerWaalsContact C-N 3.27Å; Q79-L81 PolarHBondContact O-N 3.35Å; Q79-I82 WeakPolarHBondContact O-CB 3.4Å; Q79-I82 PolarHBondContact O-N 3.48Å; Q79-I82 VanDerWaalsContact O-N 3.08Å; Q79-D83 PolarHBondContact NE2-OD1 3.36Å; Q79-D83 VanDerWaalsContact O-CG 3.25Å; Q79-D83 PolarHBondContact O-N 2.88Å; Q79-L108 HydrophobicContact CB-CD2 4.4Å
80N98.7Very high98.6Very high69 Ų6958.7 Ų58.737%0.36932%0.321SS..Hα-helixtrans-59.2-37.8176-71.5-13000112Q76 T77 D83 N84Q76-N80 PolarHBondContact NE2-OD1 2.83Å; Q76-N80 WeakPolarHBondContact O-CB 3.42Å; Q76-N80 PolarHBondContact O-N 2.87Å; Q76-N80 PolarHBondContact O-ND2 2.89Å; Q76-N80 PolarHBondContact O-OD1 2.83Å; T77-N80 PolarHBondContact O-N 2.85Å; N80-D83 PolarHBondContact O-N 2.9Å; N80-N84 WeakPolarHBondContact O-CB 3.33Å; N80-N84 PolarHBondContact O-N 2.91Å; N80-N84 PolarHBondContact O-ND2 2.94Å
81L98.8Very high98.6Very high16 Ų1655 Ų558%0.08431%0.308CS..Hα-helixtrans-63.2-44175.4-72.4165.1000111.4L41 T77 L78 Q79 N84 G85 Q86 F90 L112L41-L81 HydrophobicContact CD2-CD1 3.46Å; L41-L81 VanDerWaalsContact CD2-CD1 3.46Å; T77-L81 HydrophobicContact CG2-CD1 4.45Å; T77-L81 WeakPolarHBondContact O-CG 3.35Å; T77-L81 PolarHBondContact O-N 2.79Å; L78-L81 WeakPolarHBondContact O-CB 3.34Å; L78-L81 PolarHBondContact O-N 2.82Å; Q79-L81 VanDerWaalsContact C-N 3.27Å; Q79-L81 PolarHBondContact O-N 3.35Å; L81-N84 CarbonylContact O-C 3.16Å; L81-N84 PolarHBondContact O-N 3.3Å; L81-G85 PolarHBondContact O-N 2.85Å; L81-Q86 HydrophobicContact CB-CB 4.08Å; L81-Q86 HydrophobicContact CB-CG 4.31Å; L81-Q86 HydrophobicContact CD2-CB 4.42Å; L81-Q86 HydrophobicContact CD2-CG 3.96Å; L81-Q86 WeakPolarHBondContact O-CB 3.3Å; L81-Q86 WeakPolarHBondContact O-CG 3.5Å; L81-Q86 PolarHBondContact O-N 3.42Å; L81-F90 HydrophobicContact CD1-CE2 4.21Å; L81-F90 HydrophobicContact CD1-CZ 3.91Å; L81-F90 HydrophobicContact CD2-CZ 4.47Å; L81-L112 HydrophobicContact CB-CD1 4.41Å; L81-L112 HydrophobicContact CB-CD2 3.8Å; L81-L112 HydrophobicContact CD1-CD1 4.41Å
82I98.8Very high98.6Very high26 Ų2650.4 Ų50.413%0.13328%0.284CS..Hα-helixtrans-59.9-49.5176.1-66.4163.9000110.2L78 Q79 N84 G85 L108 K111 L112L78-I82 WeakPolarHBondContact O-CG1 3.27Å; L78-I82 PolarHBondContact O-N 3.48Å; L78-I82 VanDerWaalsContact O-N 3.14Å; Q79-I82 WeakPolarHBondContact O-CB 3.4Å; Q79-I82 PolarHBondContact O-N 3.48Å; Q79-I82 VanDerWaalsContact O-N 3.08Å; I82-N84 PolarHBondContact O-N 2.95Å; I82-G85 PolarHBondContact O-N 2.79Å; I82-L108 HydrophobicContact CD1-CB 4.45Å; I82-L108 HydrophobicContact CD1-CD2 3.64Å; I82-K111 HydrophobicContact CD1-CB 3.85Å; I82-K111 HydrophobicContact CD1-CD 3.82Å; I82-K111 HydrophobicContact CG1-CB 4.27Å; I82-L112 HydrophobicContact CD1-CG 4.3Å; I82-L112 HydrophobicContact CG1-CD1 4.42Å; I82-L112 HydrophobicContact CG1-CD2 3.67Å; I82-L112 HydrophobicContact CG1-CG 3.79Å
83D98.7Very high98.7Very high105 Ų10549.3 Ų49.356%0.56127%0.273SS*.Hα-helixtrans-62.8-27.4-178.4-63.1-20.2000112.5Q79 N80 G85Q79-D83 PolarHBondContact NE2-OD1 3.36Å; Q79-D83 VanDerWaalsContact O-CG 3.25Å; Q79-D83 PolarHBondContact O-N 2.88Å; N80-D83 PolarHBondContact O-N 2.9Å; D83-G85 VanDerWaalsContact C-N 3.33Å
84N98.4Very high98.7Very high124 Ų12443.8 Ų43.866%0.66325%0.246SC*.THydrogen-bonded Turntrans-93.823.5175.3-70.2-71.6000113.4N80 L81 I82 Q86N80-N84 WeakPolarHBondContact O-CB 3.33Å; N80-N84 PolarHBondContact O-N 2.91Å; N80-N84 PolarHBondContact O-ND2 2.94Å; L81-N84 CarbonylContact O-C 3.16Å; L81-N84 PolarHBondContact O-N 3.3Å; I82-N84 PolarHBondContact O-N 2.95Å; N84-Q86 PolarHBondContact O-N 2.97Å
85G98.2Very high98.7Very high58 Ų5843.4 Ų43.460%0.59824%0.243SC*.THydrogen-bonded Turntrans74.323.5169.900000115L81 I82 D83 S87L81-G85 PolarHBondContact O-N 2.85Å; I82-G85 PolarHBondContact O-N 2.79Å; D83-G85 VanDerWaalsContact C-N 3.33Å; G85-S87 VanDerWaalsContact C-N 3.34Å
86Q98.6Very high98.7Very high63 Ų6344.3 Ų44.329%0.29425%0.247SC..  trans-91.49.6178.7-55.5-68-70.200113.6L81 N84 E88 T89 F90 L112L81-Q86 HydrophobicContact CB-CB 4.08Å; L81-Q86 HydrophobicContact CB-CG 4.31Å; L81-Q86 HydrophobicContact CD2-CB 4.42Å; L81-Q86 HydrophobicContact CD2-CG 3.96Å; L81-Q86 WeakPolarHBondContact O-CB 3.3Å; L81-Q86 WeakPolarHBondContact O-CG 3.5Å; L81-Q86 PolarHBondContact O-N 3.42Å; N84-Q86 PolarHBondContact O-N 2.97Å; Q86-E88 PolarHBondContact O-N 3.21Å; Q86-T89 WeakPolarHBondContact O-CB 3.19Å; Q86-T89 WeakPolarHBondContact O-CG2 3.46Å; Q86-T89 PolarHBondContact O-N 3.36Å; Q86-T89 PolarHBondContact O-OG1 3.03Å; Q86-F90 HydrophobicContact CB-CE2 4.32Å; Q86-L112 HydrophobicContact CB-CD2 4.14Å; Q86-L112 WeakPolarHBondContact O-CD2 3.46Å
87S98.6Very high98.6Very high55 Ų5540.5 Ų40.539%0.38523%0.233SC..THydrogen-bonded Turntrans-53.9137.3173.9-63.50000111.5G85 T89 K111G85-S87 VanDerWaalsContact C-N 3.34Å; S87-T89 PolarHBondContact O-N 3.12Å; S87-T89 VanDerWaalsContact O-N 3.14Å; S87-K111 WeakPolarHBondContact CA-O 3.38Å
88E98.7Very high98.6Very high99 Ų9942.1 Ų42.146%0.46324%0.241SC..THydrogen-bonded Turntrans57.122.5179.8-49.9-160.4145.600115.6Q86 K111 L112 R114 K172Q86-E88 PolarHBondContact O-N 3.21Å; E88-K111 PolarHBondContact N-O 3.44Å; E88-L112 CarbonylContact C-O 3.47Å; E88-L112 WeakPolarHBondContact CA-O 3.48Å; E88-L112 PolarHBondContact N-O 2.73Å; E88-L112 VanDerWaalsContact N-O 3.11Å; E88-R114 VanDerWaalsContact O-CB 3.32Å; E88-R114 WeakPolarHBondContact O-CB 3.5Å; E88-K172 WeakPolarHBondContact OE1-CE 3.3Å; E88-K172 IonicContact OE1-NZ 2.71Å; E88-K172 PolarHBondContact OE1-NZ 3.18Å
89T98.7Very high98.6Very high56 Ų5642.9 Ų42.934%0.34425%0.245SC..  trans-98.4-10.6178.867.90000114.6K15 Q86 S87 L112K15-T89 PolarHBondContact NZ-OG1 2.83Å; Q86-T89 WeakPolarHBondContact O-CB 3.19Å; Q86-T89 WeakPolarHBondContact O-CG2 3.46Å; Q86-T89 PolarHBondContact O-N 3.36Å; Q86-T89 PolarHBondContact O-OG1 3.03Å; S87-T89 PolarHBondContact O-N 3.12Å; S87-T89 VanDerWaalsContact O-N 3.14Å; T89-L112 PolarHBondContact N-O 2.96Å
90F98.9Very high98.5Very high3 Ų343.8 Ų43.81%0.01325%0.249CC..EExtended strand (participates in β ladder)trans-98147.5-179.8-70.3-99.1000111.3K15 I17 L41 L81 Q86 L112 I113 R114K15-F90 HydrophobicContact CB-CD1 4.3Å; K15-F90 HydrophobicContact CD-CD1 3.88Å; K15-F90 HydrophobicContact CD-CD2 4.3Å; K15-F90 HydrophobicContact CD-CE1 3.85Å; K15-F90 HydrophobicContact CD-CE2 4.26Å; K15-F90 HydrophobicContact CD-CG 4.14Å; K15-F90 HydrophobicContact CD-CZ 4.06Å; K15-F90 HydrophobicContact CG-CD1 3.62Å; K15-F90 HydrophobicContact CG-CE1 3.67Å; K15-F90 HydrophobicContact CG-CG 4.3Å; K15-F90 HydrophobicContact CG-CZ 4.36Å; K15-F90 WeakPolarHBondContact O-CA 3.49Å; I17-F90 HydrophobicContact CD1-CB 4.33Å; I17-F90 HydrophobicContact CD1-CD1 3.74Å; I17-F90 HydrophobicContact CD1-CD2 4.2Å; I17-F90 HydrophobicContact CD1-CE1 3.97Å; I17-F90 HydrophobicContact CD1-CE2 4.42Å; I17-F90 HydrophobicContact CD1-CG 3.84Å; I17-F90 HydrophobicContact CD1-CZ 4.29Å; I17-F90 HydrophobicContact CG1-CB 4.41Å; I17-F90 HydrophobicContact CG1-CD1 3.26Å; I17-F90 HydrophobicContact CG1-CE1 3.46Å; I17-F90 VanDerWaalsContact CG1-CE1 3.46Å; I17-F90 HydrophobicContact CG1-CG 3.87Å; I17-F90 HydrophobicContact CG1-CZ 4.23Å; L41-F90 HydrophobicContact CB-CE1 4.27Å; L41-F90 HydrophobicContact CD2-CE1 4.14Å; L41-F90 HydrophobicContact CD2-CZ 4.05Å; L81-F90 HydrophobicContact CD1-CE2 4.21Å; L81-F90 HydrophobicContact CD1-CZ 3.91Å; L81-F90 HydrophobicContact CD2-CZ 4.47Å; Q86-F90 HydrophobicContact CB-CE2 4.32Å; F90-L112 HydrophobicContact CD2-CB 3.93Å; F90-L112 HydrophobicContact CD2-CD2 4.16Å; F90-L112 HydrophobicContact CE2-CD2 4.03Å; F90-L112 PolarHBondContact N-O 3.25Å; F90-I113 HydrophobicContact CB-CD1 3.83Å; F90-I113 CarbonylContact O-C 3.52Å; F90-I113 WeakPolarHBondContact O-CA 3.33Å; F90-R114 WeakPolarHBondContact O-CG 3.5Å; F90-R114 PolarHBondContact O-N 2.86Å
91D98.9Very high98.5Very high20 Ų2042.2 Ų42.211%0.10724%0.24CC..EExtended strand (participates in β ladder)trans-95.9-34.6-177.6-58.7-66.1000112.9I11 A13 R14 K15 R114 G117 I118I11-D91 HydrophobicContact CD1-CB 4.38Å; I11-D91 WeakPolarHBondContact CD1-O 3.19Å; A13-D91 HydrophobicContact CB-CB 3.78Å; R14-D91 PolarHBondContact N-OD2 2.97Å; K15-D91 PolarHBondContact N-OD2 3.03Å; K15-D91 PolarHBondContact O-N 3.01Å; D91-R114 WeakPolarHBondContact OD1-CD 3.3Å; D91-R114 IonicContact OD1-CZ 3.63Å; D91-R114 IonicContact OD1-NE 2.73Å; D91-R114 PolarHBondContact OD1-NE 3Å; D91-R114 IonicContact OD1-NH2 2.77Å; D91-G117 CarbonylContact O-C 3.58Å; D91-G117 WeakPolarHBondContact O-CA 3.35Å; D91-I118 PolarHBondContact O-N 3.15Å
92F98.9Very high98.5Very high0 Ų041.5 Ų41.50%024%0.236CC..EExtended strand (participates in β ladder)trans-146144.6-173.5179.8-87.8000111.3L4 C8 I11 T16 I17 I30 L94 I118 A120L4-F92 HydrophobicContact CB-CZ 4.2Å; L4-F92 HydrophobicContact CD1-CZ 4.49Å; L4-F92 HydrophobicContact CD2-CZ 4.21Å; C8-F92 WeakPolarHBondContact SG-CG 3.29Å; I11-F92 HydrophobicContact CD1-CB 4.44Å; T16-F92 CarbonylContact C-O 3.58Å; T16-F92 WeakPolarHBondContact CA-O 3.49Å; T16-F92 HydrophobicContact CG2-CB 3.82Å; I17-F92 PolarHBondContact N-O 2.95Å; I30-F92 HydrophobicContact CD1-CD1 4.18Å; I30-F92 HydrophobicContact CD1-CE1 3.7Å; F92-L94 HydrophobicContact CE1-CB 3.93Å; F92-L94 HydrophobicContact CZ-CB 4.45Å; F92-I118 CarbonylContact C-O 3.14Å; F92-I118 WeakPolarHBondContact CA-O 3.39Å; F92-I118 HydrophobicContact CD2-CB 3.87Å; F92-I118 HydrophobicContact CD2-CG2 3.93Å; F92-I118 HydrophobicContact CE2-CB 4.38Å; F92-I118 HydrophobicContact CE2-CG2 3.91Å; F92-A120 HydrophobicContact CE2-CB 4.07Å; F92-A120 HydrophobicContact CZ-CB 3.73Å
93A98.9Very high98.5Very high0 Ų041.2 Ų41.20%024%0.237CC..EExtended strand (participates in β ladder)trans-135.2136.4168.300000110.8I17 C109 I113 I118 I119 A120I17-A93 HydrophobicContact CB-CB 3.95Å; I17-A93 HydrophobicContact CD1-CB 4.48Å; I17-A93 HydrophobicContact CG1-CB 4.48Å; I17-A93 CarbonylContact O-C 3.53Å; I17-A93 VanDerWaalsContact O-CA 3.3Å; I17-A93 WeakPolarHBondContact O-CA 3.46Å; A93-C109 HydrophobicContact CB-CB 4.15Å; A93-I113 HydrophobicContact CB-CD1 4.02Å; A93-I113 HydrophobicContact CB-CG1 4.31Å; A93-I118 PolarHBondContact N-O 3.09Å; A93-I119 HydrophobicContact CB-CG1 4.35Å; A93-I119 HydrophobicContact CB-CG2 4.38Å; A93-I119 CarbonylContact O-C 3.5Å; A93-I119 WeakPolarHBondContact O-CA 3.21Å; A93-A120 PolarHBondContact O-N 3.46Å
94L98.9Very high98.5Very high1 Ų140.1 Ų40.11%0.00523%0.231CC..EExtended strand (participates in β ladder)trans-103.7132164177.259.9000109.2L4 I17 I19 F92 A120L4-L94 HydrophobicContact CD1-CD1 3.78Å; L4-L94 HydrophobicContact CD1-CD2 3.94Å; L4-L94 HydrophobicContact CD1-CG 4.41Å; I17-L94 PolarHBondContact O-N 2.88Å; I19-L94 PolarHBondContact N-O 3.01Å; F92-L94 HydrophobicContact CE1-CB 3.93Å; F92-L94 HydrophobicContact CZ-CB 4.45Å; L94-A120 CarbonylContact C-O 3.52Å; L94-A120 WeakPolarHBondContact CA-O 3.49Å; L94-A120 HydrophobicContact CD1-CB 4Å
95I98.9Very high98.5Very high0 Ų034.7 Ų34.70%020%0.201CC..EExtended strand (participates in β ladder)trans-112.2106.1172.5-60.5173000107.7I19 Y102 Y105 I119 A120 I121 D122I19-I95 HydrophobicContact CD1-CG1 4.05Å; I95-Y102 HydrophobicContact CG2-CD1 3.74Å; I95-Y102 HydrophobicContact CG2-CE1 3.69Å; I95-Y102 HydrophobicContact CG2-CG 4.19Å; I95-Y105 HydrophobicContact CG2-CD2 3.91Å; I95-Y105 HydrophobicContact CG2-CG 4.33Å; I95-I119 HydrophobicContact CD1-CG2 3.67Å; I95-I119 HydrophobicContact CG1-CG2 4.17Å; I95-A120 PolarHBondContact N-O 2.78Å; I95-I121 HydrophobicContact CB-CG1 4.32Å; I95-I121 HydrophobicContact CB-CG2 4.26Å; I95-I121 HydrophobicContact CD1-CD1 4.26Å; I95-I121 HydrophobicContact CD1-CG1 4.11Å; I95-I121 HydrophobicContact CG2-CG2 4.31Å; I95-D122 PolarHBondContact O-N 3.33Å; I95-D122 VanDerWaalsContact O-N 3.11Å
96D98.1Very high98.6Very high47 Ų4731.9 Ų31.925%0.25117%0.173SC..  trans-146.262.4172.7-170.218.4000112.3I19 G20 K99 Y102 D122 N123I19-D96 CarbonylContact O-C 3.41Å; I19-D96 WeakPolarHBondContact O-CA 3.2Å; I19-D96 PolarHBondContact O-N 2.79Å; G20-D96 WeakPolarHBondContact CA-O 3.47Å; D96-K99 IonicContact OD1-NZ 3.39Å; D96-K99 PolarHBondContact OD1-NZ 3.31Å; D96-Y102 WeakPolarHBondContact CA-OH 3.06Å; D96-Y102 PolarHBondContact OD1-OH 3.39Å; D96-D122 HydrophobicContact CB-CB 4.02Å; D96-N123 PolarHBondContact OD1-OD1 2.87Å
97A97.4Very high98.6Very high25 Ų2531.3 Ų31.321%0.20717%0.17CC..SBendtrans-122.8-141.1177.800000112I19 K99 Y105I19-A97 HydrophobicContact CG2-CB 3.77Å; A97-K99 WeakPolarHBondContact O-CD 3.41Å; A97-K99 PolarHBondContact O-N 3.38Å; A97-K99 PolarHBondContact O-NZ 3.13Å; A97-Y105 HydrophobicContact CB-CE2 4.12Å
98D97.9Very high98.6Very high55 Ų5529.5 Ų29.529%0.29416%0.156SC..  trans-70.4120178.265.6-60.3000111.3Q100 N101 Y105D98-Q100 VanDerWaalsContact C-N 3.31Å; D98-Q100 PolarHBondContact O-N 3.26Å; D98-Q100 PolarHBondContact OD2-NE2 3.45Å; D98-N101 PolarHBondContact O-N 2.9Å; D98-N101 VanDerWaalsContact O-N 3.12Å; D98-N101 PolarHBondContact OD2-ND2 2.74Å; D98-Y105 WeakPolarHBondContact OD1-CE2 3.38Å; D98-Y105 PolarHBondContact OD1-OH 3.33Å
99K98.3Very high98.6Very high16 Ų1624.8 Ų24.87%0.0713%0.134CC..G310 helixtrans-67.3-30.5-162.3-53.8-53.3-179-140.50113D96 A97 N101 Y102 N123 W126 E139 I143D96-K99 IonicContact OD1-NZ 3.39Å; D96-K99 PolarHBondContact OD1-NZ 3.31Å; A97-K99 WeakPolarHBondContact O-CD 3.41Å; A97-K99 PolarHBondContact O-N 3.38Å; A97-K99 PolarHBondContact O-NZ 3.13Å; K99-N101 PolarHBondContact O-N 3.15Å; K99-N101 VanDerWaalsContact O-N 3.14Å; K99-Y102 HydrophobicContact CD-CD1 4.43Å; K99-Y102 HydrophobicContact CD-CE1 3.64Å; K99-Y102 HydrophobicContact CD-CE2 3.76Å; K99-Y102 WeakPolarHBondContact CD-OH 3.27Å; K99-Y102 WeakPolarHBondContact CE-OH 3.47Å; K99-Y102 PolarHBondContact NZ-OH 2.94Å; K99-Y102 WeakPolarHBondContact O-CB 3.34Å; K99-Y102 PolarHBondContact O-N 3.05Å; K99-Y102 VanDerWaalsContact O-N 3.14Å; K99-N123 WeakPolarHBondContact CE-OD1 3.42Å; K99-N123 PolarHBondContact NZ-OD1 3.47Å; K99-W126 HydrophobicContact CD-CH2 4.35Å; K99-W126 HydrophobicContact CD-CZ3 4.24Å; K99-W126 HydrophobicContact CG-CH2 3.9Å; K99-W126 HydrophobicContact CG-CZ2 4.12Å; K99-W126 HydrophobicContact CG-CZ3 4.22Å; K99-E139 HydrophobicContact CB-CB 3.77Å; K99-E139 HydrophobicContact CB-CG 4Å; K99-E139 HydrophobicContact CG-CB 4.03Å; K99-E139 HydrophobicContact CG-CG 4.09Å; K99-I143 HydrophobicContact CB-CD1 3.98Å; K99-I143 HydrophobicContact CB-CG1 3.94Å; K99-I143 HydrophobicContact CD-CD1 4.14Å; K99-I143 HydrophobicContact CD-CG1 4.49Å; K99-I143 HydrophobicContact CG-CD1 3.95Å; K99-I143 HydrophobicContact CG-CG1 4.38Å
100Q97.7Very high98.6Very high81 Ų8122.4 Ų22.438%0.37912%0.119SC..G310 helixtrans-61.3-20.7175.867.6-85.510.300114.2D98D98-Q100 VanDerWaalsContact C-N 3.31Å; D98-Q100 PolarHBondContact O-N 3.26Å; D98-Q100 PolarHBondContact OD2-NE2 3.45Å
101N98.2Very high98.6Very high37 Ų3727 Ų2720%0.19814%0.139CC..G310 helixtrans-100.15.9179.7-84.8-65.4000113.6D98 K99 S103 N104 Y105D98-N101 PolarHBondContact O-N 2.9Å; D98-N101 VanDerWaalsContact O-N 3.12Å; D98-N101 PolarHBondContact OD2-ND2 2.74Å; K99-N101 PolarHBondContact O-N 3.15Å; K99-N101 VanDerWaalsContact O-N 3.14Å; N101-S103 VanDerWaalsContact C-N 3.32Å; N101-S103 PolarHBondContact O-N 3.29Å; N101-N104 WeakPolarHBondContact O-CA 3.49Å; N101-N104 WeakPolarHBondContact O-CB 3.08Å; N101-N104 PolarHBondContact O-N 2.98Å; N101-N104 PolarHBondContact OD1-ND2 3.34Å; N101-Y105 HydrophobicContact CB-CD2 4.02Å; N101-Y105 HydrophobicContact CB-CE1 4.15Å; N101-Y105 HydrophobicContact CB-CE2 3.39Å; N101-Y105 VanDerWaalsContact CB-CZ 3.46Å; N101-Y105 VanDerWaalsContact O-CD2 3.26Å; N101-Y105 WeakPolarHBondContact O-CD2 3.43Å; N101-Y105 PolarHBondContact O-N 3.27Å
102Y98.8Very high98.6Very high0 Ų026 Ų260%013%0.134CC..Hα-helixtrans-56.8-41.7-175.9-87.120.3000113.6I95 D96 K99 N104 Y105 Y106 I121 D122 I143 V146I95-Y102 HydrophobicContact CG2-CD1 3.74Å; I95-Y102 HydrophobicContact CG2-CE1 3.69Å; I95-Y102 HydrophobicContact CG2-CG 4.19Å; D96-Y102 WeakPolarHBondContact CA-OH 3.06Å; D96-Y102 PolarHBondContact OD1-OH 3.39Å; K99-Y102 HydrophobicContact CD-CD1 4.43Å; K99-Y102 HydrophobicContact CD-CE1 3.64Å; K99-Y102 HydrophobicContact CD-CE2 3.76Å; K99-Y102 WeakPolarHBondContact CD-OH 3.27Å; K99-Y102 WeakPolarHBondContact CE-OH 3.47Å; K99-Y102 PolarHBondContact NZ-OH 2.94Å; K99-Y102 WeakPolarHBondContact O-CB 3.34Å; K99-Y102 PolarHBondContact O-N 3.05Å; K99-Y102 VanDerWaalsContact O-N 3.14Å; Y102-N104 VanDerWaalsContact C-N 3.3Å; Y102-N104 PolarHBondContact O-N 2.92Å; Y102-Y105 HydrophobicContact CD1-CD2 4.07Å; Y102-Y105 PolarHBondContact O-N 2.86Å; Y102-Y106 VanDerWaalsContact O-CB 3.27Å; Y102-Y106 WeakPolarHBondContact O-CB 3.21Å; Y102-Y106 PolarHBondContact O-N 2.99Å; Y102-I121 HydrophobicContact CD2-CG2 3.73Å; Y102-I121 HydrophobicContact CE2-CG2 3.69Å; Y102-D122 WeakPolarHBondContact CE2-O 3.41Å; Y102-D122 PolarHBondContact OH-O 2.56Å; Y102-I143 HydrophobicContact CD2-CG1 4.24Å; Y102-I143 HydrophobicContact CE2-CG1 4.41Å; Y102-V146 HydrophobicContact CD2-CG1 4.03Å; Y102-V146 HydrophobicContact CG-CG1 4.45Å
103S98.8Very high98.6Very high20 Ų2026 Ų2614%0.1413%0.134CC..Hα-helixtrans-60.9-38.8175.2-59.50000112.5N101 E107 V146N101-S103 VanDerWaalsContact C-N 3.32Å; N101-S103 PolarHBondContact O-N 3.29Å; S103-E107 PolarHBondContact O-N 3.4Å; S103-E107 VanDerWaalsContact O-N 3.1Å; S103-V146 PolarHBondContact OG-N 3.05Å
104N98.8Very high98.6Very high83 Ų8329 Ų2944%0.44415%0.145SC..Hα-helixtrans-69.1-46.5177.3-65.7-36.1000111.1T75 N101 Y102 Y106 E107 L108T75-N104 HydrophobicContact CG2-CB 4.03Å; N101-N104 WeakPolarHBondContact O-CA 3.49Å; N101-N104 WeakPolarHBondContact O-CB 3.08Å; N101-N104 PolarHBondContact O-N 2.98Å; N101-N104 PolarHBondContact OD1-ND2 3.34Å; Y102-N104 VanDerWaalsContact C-N 3.3Å; Y102-N104 PolarHBondContact O-N 2.92Å; N104-Y106 VanDerWaalsContact C-N 3.31Å; N104-Y106 PolarHBondContact O-N 3.43Å; N104-E107 PolarHBondContact O-N 3.14Å; N104-L108 WeakPolarHBondContact O-CB 3.44Å; N104-L108 WeakPolarHBondContact O-CD1 3.26Å; N104-L108 VanDerWaalsContact O-CG 3.23Å; N104-L108 WeakPolarHBondContact O-CG 3.49Å; N104-L108 PolarHBondContact O-N 2.8Å
105Y98.9Very high98.6Very high9 Ų931.5 Ų31.54%0.03516%0.162CC..Hα-helixtrans-59-44.8175.6-60.6-38.7000111.1I19 A74 T75 L78 I95 A97 D98 N101 Y102 L108 C109I19-Y105 HydrophobicContact CD1-CD1 4.35Å; I19-Y105 HydrophobicContact CD1-CG 4.34Å; I19-Y105 HydrophobicContact CG2-CD1 4.29Å; I19-Y105 HydrophobicContact CG2-CD2 4.29Å; I19-Y105 HydrophobicContact CG2-CE1 4.23Å; I19-Y105 HydrophobicContact CG2-CE2 4.23Å; I19-Y105 HydrophobicContact CG2-CG 4.33Å; A74-Y105 HydrophobicContact CB-CD1 4.42Å; A74-Y105 HydrophobicContact CB-CE1 3.73Å; T75-Y105 HydrophobicContact CG2-CD1 3.89Å; T75-Y105 HydrophobicContact CG2-CE1 3.48Å; T75-Y105 VanDerWaalsContact CG2-CE1 3.48Å; L78-Y105 HydrophobicContact CD1-CD1 4.15Å; I95-Y105 HydrophobicContact CG2-CD2 3.91Å; I95-Y105 HydrophobicContact CG2-CG 4.33Å; A97-Y105 HydrophobicContact CB-CE2 4.12Å; D98-Y105 WeakPolarHBondContact OD1-CE2 3.38Å; D98-Y105 PolarHBondContact OD1-OH 3.33Å; N101-Y105 HydrophobicContact CB-CD2 4.02Å; N101-Y105 HydrophobicContact CB-CE1 4.15Å; N101-Y105 HydrophobicContact CB-CE2 3.39Å; N101-Y105 VanDerWaalsContact CB-CZ 3.46Å; N101-Y105 VanDerWaalsContact O-CD2 3.26Å; N101-Y105 WeakPolarHBondContact O-CD2 3.43Å; N101-Y105 PolarHBondContact O-N 3.27Å; Y102-Y105 HydrophobicContact CD1-CD2 4.07Å; Y102-Y105 PolarHBondContact O-N 2.86Å; Y105-L108 PolarHBondContact O-N 2.85Å; Y105-C109 WeakPolarHBondContact O-CB 3.37Å; Y105-C109 PolarHBondContact O-N 2.93Å; Y105-C109 PolarHBondContact O-SG 3.48Å
106Y98.9Very high98.6Very high0 Ų040.1 Ų40.10%019%0.194CC..Hα-helixtrans-57-54.1177.6172.8-107.6000112.4Y102 N104 L108 C109 L110 I119 I121 V146 L149 I150 D153 V170Y102-Y106 VanDerWaalsContact O-CB 3.27Å; Y102-Y106 WeakPolarHBondContact O-CB 3.21Å; Y102-Y106 PolarHBondContact O-N 2.99Å; N104-Y106 VanDerWaalsContact C-N 3.31Å; N104-Y106 PolarHBondContact O-N 3.43Å; Y106-L108 PolarHBondContact O-N 2.98Å; Y106-C109 PolarHBondContact O-N 3.29Å; Y106-L110 HydrophobicContact CE1-CD2 4.36Å; Y106-L110 VanDerWaalsContact O-CB 3.31Å; Y106-L110 WeakPolarHBondContact O-CB 3.39Å; Y106-L110 PolarHBondContact O-N 3.19Å; Y106-I119 HydrophobicContact CD2-CD1 4.35Å; Y106-I119 HydrophobicContact CE2-CD1 4.4Å; Y106-I121 HydrophobicContact CD2-CD1 4.02Å; Y106-V146 HydrophobicContact CG-CG2 4.34Å; Y106-L149 HydrophobicContact CD1-CD2 3.62Å; Y106-L149 HydrophobicContact CD1-CG 4.21Å; Y106-L149 HydrophobicContact CE1-CD2 4.04Å; Y106-L149 HydrophobicContact CE1-CG 4.14Å; Y106-I150 HydrophobicContact CD1-CG1 4.22Å; Y106-I150 HydrophobicContact CD2-CD1 3.92Å; Y106-I150 HydrophobicContact CD2-CG1 3.98Å; Y106-I150 HydrophobicContact CE1-CG1 3.93Å; Y106-I150 HydrophobicContact CE2-CD1 3.97Å; Y106-I150 HydrophobicContact CE2-CG1 3.68Å; Y106-I150 HydrophobicContact CG-CD1 4.32Å; Y106-I150 HydrophobicContact CG-CG1 4.22Å; Y106-D153 PolarHBondContact OH-OD2 3.12Å; Y106-V170 HydrophobicContact CE2-CG1 4.07Å; Y106-V170 HydrophobicContact CE2-CG2 4.13Å
107E98.9Very high98.6Very high51 Ų5137.9 Ų37.924%0.23818%0.182CC..Hα-helixtrans-63.6-39.7-178.9-77-67.616500112.6S103 N104 L110 K111 L149 R155S103-E107 PolarHBondContact O-N 3.4Å; S103-E107 VanDerWaalsContact O-N 3.1Å; N104-E107 PolarHBondContact O-N 3.14Å; E107-L110 PolarHBondContact O-N 2.93Å; E107-K111 WeakPolarHBondContact O-CG 3.48Å; E107-K111 PolarHBondContact O-N 2.89Å; E107-L149 HydrophobicContact CG-CD2 4.34Å; E107-R155 IonicContact OE1-CZ 3.72Å; E107-R155 IonicContact OE1-NH1 3.77Å; E107-R155 IonicContact OE1-NH2 2.88Å; E107-R155 PolarHBondContact OE1-NH2 3.1Å; E107-R155 IonicContact OE2-CZ 3.58Å; E107-R155 IonicContact OE2-NH1 2.95Å; E107-R155 PolarHBondContact OE2-NH1 3.44Å; E107-R155 IonicContact OE2-NH2 3.79Å; E107-R155 PolarHBondContact OE2-NH2 2.65Å
108L98.9Very high98.7Very high16 Ų1637.3 Ų37.38%0.08418%0.175CC..Hα-helixtrans-68.2-45.1177.6-68168.2000111.2T75 L78 Q79 I82 N104 Y105 Y106 L110 K111 L112T75-L108 HydrophobicContact CG2-CD1 4.14Å; L78-L108 HydrophobicContact CB-CB 3.91Å; L78-L108 HydrophobicContact CB-CD1 4.05Å; L78-L108 HydrophobicContact CB-CG 4.45Å; L78-L108 HydrophobicContact CD1-CB 3.98Å; L78-L108 HydrophobicContact CD1-CD1 4.21Å; Q79-L108 HydrophobicContact CB-CD2 4.4Å; I82-L108 HydrophobicContact CD1-CB 4.45Å; I82-L108 HydrophobicContact CD1-CD2 3.64Å; N104-L108 WeakPolarHBondContact O-CB 3.44Å; N104-L108 WeakPolarHBondContact O-CD1 3.26Å; N104-L108 VanDerWaalsContact O-CG 3.23Å; N104-L108 WeakPolarHBondContact O-CG 3.49Å; N104-L108 PolarHBondContact O-N 2.8Å; Y105-L108 PolarHBondContact O-N 2.85Å; Y106-L108 PolarHBondContact O-N 2.98Å; L108-L110 VanDerWaalsContact C-N 3.33Å; L108-L110 PolarHBondContact O-N 2.89Å; L108-K111 PolarHBondContact O-N 3.05Å; L108-L112 WeakPolarHBondContact O-CG 3.39Å; L108-L112 PolarHBondContact O-N 2.88Å; L108-L112 VanDerWaalsContact O-N 3.17Å
109C98.9Very high98.7Very high0 Ų034.8 Ų34.80%016%0.162CC..Hα-helixtrans-62-40174.7-750000111.5A93 Y105 Y106 K111 L112 I113 I119A93-C109 HydrophobicContact CB-CB 4.15Å; Y105-C109 WeakPolarHBondContact O-CB 3.37Å; Y105-C109 PolarHBondContact O-N 2.93Å; Y105-C109 PolarHBondContact O-SG 3.48Å; Y106-C109 PolarHBondContact O-N 3.29Å; C109-K111 PolarHBondContact O-N 3.11Å; C109-L112 PolarHBondContact O-N 3.11Å; C109-I113 VanDerWaalsContact O-CB 3.32Å; C109-I113 WeakPolarHBondContact O-CB 3.4Å; C109-I113 WeakPolarHBondContact O-CG1 3.46Å; C109-I113 PolarHBondContact O-N 3.29Å; C109-I119 HydrophobicContact CB-CD1 3.76Å; C109-I119 HydrophobicContact CB-CG1 4.16Å; C109-I119 HydrophobicContact CB-CG2 4.5Å
110L98.9Very high98.7Very high7 Ų734 Ų344%0.03716%0.158CC..Hα-helixtrans-63.4-30.6179.3-17065.8000112.8Y106 E107 L108 I119 R155 V156 K172Y106-L110 HydrophobicContact CE1-CD2 4.36Å; Y106-L110 VanDerWaalsContact O-CB 3.31Å; Y106-L110 WeakPolarHBondContact O-CB 3.39Å; Y106-L110 PolarHBondContact O-N 3.19Å; E107-L110 PolarHBondContact O-N 2.93Å; L108-L110 VanDerWaalsContact C-N 3.33Å; L108-L110 PolarHBondContact O-N 2.89Å; L110-I119 HydrophobicContact CB-CD1 4.16Å; L110-I119 HydrophobicContact CD1-CD1 4.25Å; L110-R155 HydrophobicContact CD2-CB 4.37Å; L110-V156 HydrophobicContact CD1-CG1 3.55Å; L110-V156 HydrophobicContact CD2-CG1 4.32Å; L110-K172 HydrophobicContact CD1-CB 4.17Å; L110-K172 HydrophobicContact CD1-CD 4.03Å; L110-K172 HydrophobicContact CD1-CG 3.97Å; L110-K172 PolarHBondContact O-NZ 3.2Å
111K98.8Very high98.8Very high98 Ų9830.2 Ų30.243%0.42614%0.141SC..Hα-helixtrans-73.4-34.4171.7-67.9169.9-175.3174.30112.7I82 S87 E88 E107 L108 C109I82-K111 HydrophobicContact CD1-CB 3.85Å; I82-K111 HydrophobicContact CD1-CD 3.82Å; I82-K111 HydrophobicContact CG1-CB 4.27Å; S87-K111 WeakPolarHBondContact CA-O 3.38Å; E88-K111 PolarHBondContact N-O 3.44Å; E107-K111 WeakPolarHBondContact O-CG 3.48Å; E107-K111 PolarHBondContact O-N 2.89Å; L108-K111 PolarHBondContact O-N 3.05Å; C109-K111 PolarHBondContact O-N 3.11Å
112L98.9Very high98.8Very high0 Ų029.5 Ų29.50%014%0.137CC..Hα-helixtrans-82.8-30.6-178.1-72.9169.7000113.5I17 L78 L81 I82 Q86 E88 T89 F90 L108 C109I17-L112 HydrophobicContact CD1-CB 4.29Å; I17-L112 HydrophobicContact CD1-CD1 3.91Å; L78-L112 HydrophobicContact CB-CD1 4.02Å; L78-L112 HydrophobicContact CD2-CD1 3.58Å; L78-L112 HydrophobicContact CG-CD1 4.39Å; L81-L112 HydrophobicContact CB-CD1 4.41Å; L81-L112 HydrophobicContact CB-CD2 3.8Å; L81-L112 HydrophobicContact CD1-CD1 4.41Å; I82-L112 HydrophobicContact CD1-CG 4.3Å; I82-L112 HydrophobicContact CG1-CD1 4.42Å; I82-L112 HydrophobicContact CG1-CD2 3.67Å; I82-L112 HydrophobicContact CG1-CG 3.79Å; Q86-L112 HydrophobicContact CB-CD2 4.14Å; Q86-L112 WeakPolarHBondContact O-CD2 3.46Å; E88-L112 CarbonylContact C-O 3.47Å; E88-L112 WeakPolarHBondContact CA-O 3.48Å; E88-L112 PolarHBondContact N-O 2.73Å; E88-L112 VanDerWaalsContact N-O 3.11Å; T89-L112 PolarHBondContact N-O 2.96Å; F90-L112 HydrophobicContact CD2-CB 3.93Å; F90-L112 HydrophobicContact CD2-CD2 4.16Å; F90-L112 HydrophobicContact CE2-CD2 4.03Å; F90-L112 PolarHBondContact N-O 3.25Å; L108-L112 WeakPolarHBondContact O-CG 3.39Å; L108-L112 PolarHBondContact O-N 2.88Å; L108-L112 VanDerWaalsContact O-N 3.17Å; C109-L112 PolarHBondContact O-N 3.11Å
113I98.8Very high98.8Very high0 Ų031 Ų310%015%0.145CC..EExtended strand (participates in β ladder)trans-77.3135.5-177.5-69.3-72.9000110.3F90 A93 C109 G117 I119 K172F90-I113 HydrophobicContact CB-CD1 3.83Å; F90-I113 CarbonylContact O-C 3.52Å; F90-I113 WeakPolarHBondContact O-CA 3.33Å; A93-I113 HydrophobicContact CB-CD1 4.02Å; A93-I113 HydrophobicContact CB-CG1 4.31Å; C109-I113 VanDerWaalsContact O-CB 3.32Å; C109-I113 WeakPolarHBondContact O-CB 3.4Å; C109-I113 WeakPolarHBondContact O-CG1 3.46Å; C109-I113 PolarHBondContact O-N 3.29Å; I113-G117 VanDerWaalsContact CG2-C 3.46Å; I113-I119 HydrophobicContact CG1-CD1 4.35Å; I113-I119 HydrophobicContact CG1-CG1 3.87Å; I113-K172 HydrophobicContact CG2-CB 4.38Å; I113-K172 WeakPolarHBondContact O-CD 3.37Å; I113-K172 PolarHBondContact O-NZ 2.91Å
114R98.8Very high98.7Very high62 Ų6230.1 Ų30.123%0.23414%0.139CC..EExtended strand (participates in β ladder)trans-66.2159.5176.267.4168.3173.578.1-1.6112.2I11 E88 F90 D91 R116 G117I11-R114 PolarHBondContact O-NH2 3.38Å; E88-R114 VanDerWaalsContact O-CB 3.32Å; E88-R114 WeakPolarHBondContact O-CB 3.5Å; F90-R114 WeakPolarHBondContact O-CG 3.5Å; F90-R114 PolarHBondContact O-N 2.86Å; D91-R114 WeakPolarHBondContact OD1-CD 3.3Å; D91-R114 IonicContact OD1-CZ 3.63Å; D91-R114 IonicContact OD1-NE 2.73Å; D91-R114 PolarHBondContact OD1-NE 3Å; D91-R114 IonicContact OD1-NH2 2.77Å; R114-R116 PolarHBondContact O-N 3.11Å; R114-G117 WeakPolarHBondContact O-CA 3.42Å; R114-G117 PolarHBondContact O-N 2.85Å
115P98.7Very high98.7Very high55 Ų5528.3 Ų28.336%0.35713%0.129SC..EExtended strand (participates in β ladder)trans-49.4136.1164.4-27.135.7000111.1G117P115-G117 PolarHBondContact O-N 3.23Å
116R98.5Very high98.6Very high181 Ų18130.7 Ų30.768%0.68314%0.137SC*.EExtended strand (participates in β ladder)trans63.78.4-173.9-44.6171.257.6752.6115.4R114 K172R114-R116 PolarHBondContact O-N 3.11Å; R116-K172 WeakPolarHBondContact CA-O 3.36Å; R116-K172 PolarHBondContact N-O 3.41Å
117G98.8Very high98.5Very high0 Ų035.4 Ų35.40%017%0.171CC..EExtended strand (participates in β ladder)trans-77168.6167.500000111.2D91 I113 R114 P115 V171 K172D91-G117 CarbonylContact O-C 3.58Å; D91-G117 WeakPolarHBondContact O-CA 3.35Å; I113-G117 VanDerWaalsContact CG2-C 3.46Å; R114-G117 WeakPolarHBondContact O-CA 3.42Å; R114-G117 PolarHBondContact O-N 2.85Å; P115-G117 PolarHBondContact O-N 3.23Å; G117-V171 WeakPolarHBondContact O-CA 3.23Å; G117-K172 PolarHBondContact O-N 3.18Å
118I98.9Very high98.4Very high12 Ų1234.3 Ų34.36%0.06217%0.173CC..EExtended strand (participates in β ladder)trans-121.4136.6-167.3-59.2-175.9000111.1M7 I11 D91 F92 A93 I169 V170 V171M7-I118 HydrophobicContact CE-CD1 3.72Å; M7-I118 HydrophobicContact CE-CG2 3.9Å; I11-I118 HydrophobicContact CD1-CB 4.49Å; I11-I118 HydrophobicContact CD1-CD1 4.17Å; I11-I118 HydrophobicContact CD1-CG1 4.13Å; I11-I118 HydrophobicContact CG2-CD1 3.76Å; I11-I118 HydrophobicContact CG2-CG1 4.49Å; D91-I118 PolarHBondContact O-N 3.15Å; F92-I118 CarbonylContact C-O 3.14Å; F92-I118 WeakPolarHBondContact CA-O 3.39Å; F92-I118 HydrophobicContact CD2-CB 3.87Å; F92-I118 HydrophobicContact CD2-CG2 3.93Å; F92-I118 HydrophobicContact CE2-CB 4.38Å; F92-I118 HydrophobicContact CE2-CG2 3.91Å; A93-I118 PolarHBondContact N-O 3.09Å; I118-I169 HydrophobicContact CG2-CG2 4.06Å; I118-V170 CarbonylContact C-O 3.59Å; I118-V170 VanDerWaalsContact CA-O 3.27Å; I118-V170 WeakPolarHBondContact CA-O 3.42Å; I118-V171 HydrophobicContact CG1-CG2 4.32Å
119I98.9Very high98.3Very high2 Ų236.3 Ų36.31%0.0118%0.183CC..EExtended strand (participates in β ladder)trans-115123.5164.9-53.9166.2000107A93 I95 Y106 C109 L110 I113 I121 V170A93-I119 HydrophobicContact CB-CG1 4.35Å; A93-I119 HydrophobicContact CB-CG2 4.38Å; A93-I119 CarbonylContact O-C 3.5Å; A93-I119 WeakPolarHBondContact O-CA 3.21Å; I95-I119 HydrophobicContact CD1-CG2 3.67Å; I95-I119 HydrophobicContact CG1-CG2 4.17Å; Y106-I119 HydrophobicContact CD2-CD1 4.35Å; Y106-I119 HydrophobicContact CE2-CD1 4.4Å; C109-I119 HydrophobicContact CB-CD1 3.76Å; C109-I119 HydrophobicContact CB-CG1 4.16Å; C109-I119 HydrophobicContact CB-CG2 4.5Å; L110-I119 HydrophobicContact CB-CD1 4.16Å; L110-I119 HydrophobicContact CD1-CD1 4.25Å; I113-I119 HydrophobicContact CG1-CD1 4.35Å; I113-I119 HydrophobicContact CG1-CG1 3.87Å; I119-I121 HydrophobicContact CG2-CD1 4.41Å; I119-I121 HydrophobicContact CG2-CG1 3.97Å; I119-V170 HydrophobicContact CB-CB 4.15Å; I119-V170 PolarHBondContact N-O 3.11Å; I119-V170 PolarHBondContact O-N 3.44Å
120A98.8Very high98.3Very high0 Ų037.4 Ų37.40%019%0.19CC..EExtended strand (participates in β ladder)trans-102.4131.3171.100000108.6L4 F92 A93 L94 I95 L167 T168 I169L4-A120 HydrophobicContact CD2-CB 3.72Å; F92-A120 HydrophobicContact CE2-CB 4.07Å; F92-A120 HydrophobicContact CZ-CB 3.73Å; A93-A120 PolarHBondContact O-N 3.46Å; L94-A120 CarbonylContact C-O 3.52Å; L94-A120 WeakPolarHBondContact CA-O 3.49Å; L94-A120 HydrophobicContact CD1-CB 4Å; I95-A120 PolarHBondContact N-O 2.78Å; A120-L167 HydrophobicContact CB-CD1 4.21Å; A120-T168 WeakPolarHBondContact CA-O 3.27Å; A120-I169 HydrophobicContact CB-CD1 3.97Å
121I98.8Very high98.2Very high1 Ų143 Ų431%0.00522%0.224CC..EExtended strand (participates in β ladder)trans-124.5115.5-179.7-47.6-177.7000107.8I95 Y102 Y106 I119 V124 V146 I150 L167 T168I95-I121 HydrophobicContact CB-CG1 4.32Å; I95-I121 HydrophobicContact CB-CG2 4.26Å; I95-I121 HydrophobicContact CD1-CD1 4.26Å; I95-I121 HydrophobicContact CD1-CG1 4.11Å; I95-I121 HydrophobicContact CG2-CG2 4.31Å; Y102-I121 HydrophobicContact CD2-CG2 3.73Å; Y102-I121 HydrophobicContact CE2-CG2 3.69Å; Y106-I121 HydrophobicContact CD2-CD1 4.02Å; I119-I121 HydrophobicContact CG2-CD1 4.41Å; I119-I121 HydrophobicContact CG2-CG1 3.97Å; I121-V124 HydrophobicContact CB-CG1 4.1Å; I121-V124 HydrophobicContact CG2-CG1 3.79Å; I121-V146 HydrophobicContact CD1-CG2 4.36Å; I121-I150 HydrophobicContact CD1-CD1 3.3Å; I121-L167 WeakPolarHBondContact O-CA 2.98Å; I121-T168 PolarHBondContact N-O 3.36Å; I121-T168 PolarHBondContact O-N 2.82Å
122D98.1Very high98.1Very high23 Ų2341.5 Ų41.512%0.12322%0.221CC..EExtended strand (participates in β ladder)trans-84.5163.3-177-151.7-16.5000111.4I95 D96 Y102 V124 G166I95-D122 PolarHBondContact O-N 3.33Å; I95-D122 VanDerWaalsContact O-N 3.11Å; D96-D122 HydrophobicContact CB-CB 4.02Å; Y102-D122 WeakPolarHBondContact CE2-O 3.41Å; Y102-D122 PolarHBondContact OH-O 2.56Å; D122-V124 VanDerWaalsContact C-N 3.28Å; D122-V124 PolarHBondContact O-N 2.94Å; D122-G166 CarbonylContact C-O 3.53Å
123N98.1Very high98Very high31 Ų3149.6 Ų49.617%0.16626%0.259CS..  trans60.128172.6-51.3162.6000115.3D96 K99 I125 W126 D165 G166D96-N123 PolarHBondContact OD1-OD1 2.87Å; K99-N123 WeakPolarHBondContact CE-OD1 3.42Å; K99-N123 PolarHBondContact NZ-OD1 3.47Å; N123-I125 PolarHBondContact O-N 3.38Å; N123-W126 HydrophobicContact CB-CE3 3.77Å; N123-W126 HydrophobicContact CB-CZ3 3.95Å; N123-W126 PolarHBondContact O-N 3.13Å; N123-D165 CarbonylContact C-O 3.52Å; N123-D165 VanDerWaalsContact CA-O 3.23Å; N123-D165 WeakPolarHBondContact CA-O 3.42Å; N123-G166 WeakPolarHBondContact CA-O 3.46Å; N123-G166 PolarHBondContact N-O 2.73Å
124V98.3Very high98Very high2 Ų255.1 Ų55.11%0.01229%0.293CS..SBendtrans-72.8-7.8-174.4-67.10000114.8I121 D122 I143 N147 L160 D165 G166 T168I121-V124 HydrophobicContact CB-CG1 4.1Å; I121-V124 HydrophobicContact CG2-CG1 3.79Å; D122-V124 VanDerWaalsContact C-N 3.28Å; D122-V124 PolarHBondContact O-N 2.94Å; V124-I143 WeakPolarHBondContact O-CG2 3.34Å; V124-N147 PolarHBondContact O-ND2 2.95Å; V124-L160 HydrophobicContact CG2-CD1 3.49Å; V124-L160 VanDerWaalsContact CG2-CD1 3.49Å; V124-D165 PolarHBondContact N-O 3.41Å; V124-G166 VanDerWaalsContact CG2-C 3.41Å; V124-G166 PolarHBondContact N-O 2.89Å; V124-T168 WeakPolarHBondContact CG2-OG1 3.41Å
125I98Very high97.9Very high45 Ų4553.6 Ų53.623%0.23129%0.289CS..SBendtrans-97.8-27.8172.9-64.1169.4000111.1N123 S127 G128 V130 D165N123-I125 PolarHBondContact O-N 3.38Å; I125-S127 PolarHBondContact O-N 3.42Å; I125-G128 WeakPolarHBondContact O-CA 3.29Å; I125-G128 PolarHBondContact O-N 2.92Å; I125-V130 WeakPolarHBondContact O-CG2 3.38Å; I125-D165 WeakPolarHBondContact CA-O 3.43Å; I125-D165 WeakPolarHBondContact CB-O 3.46Å; I125-D165 PolarHBondContact N-O 2.88Å
126W97.4Very high97.9Very high58 Ų5857.1 Ų57.122%0.2230%0.301CS..G310 helixtrans50.956.2170.8-157-125.3000114.3K99 N123 G128 L129 V130 E139 T140 I143 D165K99-W126 HydrophobicContact CD-CH2 4.35Å; K99-W126 HydrophobicContact CD-CZ3 4.24Å; K99-W126 HydrophobicContact CG-CH2 3.9Å; K99-W126 HydrophobicContact CG-CZ2 4.12Å; K99-W126 HydrophobicContact CG-CZ3 4.22Å; N123-W126 HydrophobicContact CB-CE3 3.77Å; N123-W126 HydrophobicContact CB-CZ3 3.95Å; N123-W126 PolarHBondContact O-N 3.13Å; W126-G128 PolarHBondContact O-N 3.47Å; W126-L129 WeakPolarHBondContact O-CB 3.11Å; W126-L129 VanDerWaalsContact O-CG 3.28Å; W126-L129 WeakPolarHBondContact O-CG 3.35Å; W126-L129 PolarHBondContact O-N 2.99Å; W126-V130 HydrophobicContact CB-CG1 3.81Å; W126-E139 HydrophobicContact CZ2-CB 3.75Å; W126-E139 HydrophobicContact CZ2-CG 4.12Å; W126-T140 VanDerWaalsContact CD1-OG1 3.26Å; W126-T140 PolarHBondContact NE1-OG1 3.01Å; W126-I143 HydrophobicContact CB-CD1 3.64Å; W126-I143 HydrophobicContact CD2-CD1 3.43Å; W126-I143 VanDerWaalsContact CD2-CD1 3.43Å; W126-I143 HydrophobicContact CE3-CD1 3.79Å; W126-I143 HydrophobicContact CG-CD1 3.38Å; W126-D165 VanDerWaalsContact CA-OD2 3.25Å; W126-D165 WeakPolarHBondContact CA-OD2 3.5Å; W126-D165 PolarHBondContact N-O 3.03Å; W126-D165 PolarHBondContact N-OD1 2.91Å
127S96.6Very high97.9Very high100 Ų10051.5 Ų51.570%0.69929%0.287SS*.G310 helixtrans56.623.6-176.9-59.90000113.7I125 L129 D165I125-S127 PolarHBondContact O-N 3.42Å; S127-L129 VanDerWaalsContact C-N 3.25Å; S127-L129 PolarHBondContact O-N 3.17Å; S127-D165 WeakPolarHBondContact CA-OD1 3.28Å; S127-D165 PolarHBondContact N-OD1 3.27Å; S127-D165 PolarHBondContact N-OD2 2.99Å; S127-D165 PolarHBondContact OG-OD2 3.33Å
128G96.6Very high97.9Very high28 Ų2854.7 Ų54.729%0.28931%0.309SS..G310 helixtrans79.7-0.7-174.500000114.1I125 W126 V130 V131I125-G128 WeakPolarHBondContact O-CA 3.29Å; I125-G128 PolarHBondContact O-N 2.92Å; W126-G128 PolarHBondContact O-N 3.47Å; G128-V130 PolarHBondContact O-N 3.39Å; G128-V131 WeakPolarHBondContact O-CG2 3.39Å; G128-V131 PolarHBondContact O-N 3.16Å
129L97.9Very high97.8Very high57 Ų5757.6 Ų57.630%0.29832%0.322SS..G310 helixtrans-65.6-23.3-178.2-60.9171.3000112.3W126 S127 V131 D132 T140W126-L129 WeakPolarHBondContact O-CB 3.11Å; W126-L129 VanDerWaalsContact O-CG 3.28Å; W126-L129 WeakPolarHBondContact O-CG 3.35Å; W126-L129 PolarHBondContact O-N 2.99Å; S127-L129 VanDerWaalsContact C-N 3.25Å; S127-L129 PolarHBondContact O-N 3.17Å; L129-V131 PolarHBondContact O-N 3.22Å; L129-V131 VanDerWaalsContact O-N 3.16Å; L129-D132 PolarHBondContact O-N 2.97Å; L129-T140 HydrophobicContact CB-CG2 4.12Å; L129-T140 WeakPolarHBondContact O-CG2 3.41Å
130V97.3Very high97.8Very high24 Ų2457.5 Ų57.515%0.14532%0.322CS..G310 helixtrans-61.3-23175.7-59.30000113.5I125 W126 G128 I143 R144I125-V130 WeakPolarHBondContact O-CG2 3.38Å; W126-V130 HydrophobicContact CB-CG1 3.81Å; G128-V130 PolarHBondContact O-N 3.39Å; V130-I143 HydrophobicContact CG1-CB 4.06Å; V130-I143 HydrophobicContact CG1-CG2 3.47Å; V130-I143 VanDerWaalsContact CG1-CG2 3.47Å; V130-R144 HydrophobicContact CB-CG 4.17Å; V130-R144 WeakPolarHBondContact O-CD 2.91Å
131V97Very high97.8Very high124 Ų12459.4 Ų59.475%0.75233%0.334SS*.G310 helixtrans-97.2-6.8174.7-59.50000113.3G128 L129 E133G128-V131 WeakPolarHBondContact O-CG2 3.39Å; G128-V131 PolarHBondContact O-N 3.16Å; L129-V131 PolarHBondContact O-N 3.22Å; L129-V131 VanDerWaalsContact O-N 3.16Å; V131-E133 PolarHBondContact O-N 3.43Å
132D97.8Very high97.8Very high66 Ų6659.5 Ų59.535%0.35333%0.334SS..  trans-84.7101.8172-172.3-11.6000109.8L129 T134 D135 R144L129-D132 PolarHBondContact O-N 2.97Å; D132-T134 PolarHBondContact O-N 3.38Å; D132-T134 VanDerWaalsContact O-N 3.13Å; D132-T134 WeakPolarHBondContact OD1-CA 3.47Å; D132-T134 WeakPolarHBondContact OD1-CB 3.34Å; D132-T134 PolarHBondContact OD1-N 2.9Å; D132-T134 PolarHBondContact OD1-OG1 3.31Å; D132-T134 PolarHBondContact OD2-OG1 3.22Å; D132-D135 HydrophobicContact CB-CB 4.43Å; D132-D135 PolarHBondContact O-N 3.33Å; D132-R144 PolarHBondContact O-NH1 3.15Å
133E96.3Very high97.8Very high170 Ų17058.4 Ų58.479%0.79433%0.329SS*.THydrogen-bonded Turntrans-62.3-17.8178.5-62.8-177.1173.900113V131 Q136V131-E133 PolarHBondContact O-N 3.43Å; E133-Q136 PolarHBondContact O-NE2 3.25Å
134T97.9Very high97.8Very high117 Ų11759.3 Ų59.372%0.71833%0.33SS*.THydrogen-bonded Turntrans-85.1-21.5-179.974.10000113.4D132 Q136D132-T134 PolarHBondContact O-N 3.38Å; D132-T134 VanDerWaalsContact O-N 3.13Å; D132-T134 WeakPolarHBondContact OD1-CA 3.47Å; D132-T134 WeakPolarHBondContact OD1-CB 3.34Å; D132-T134 PolarHBondContact OD1-N 2.9Å; D132-T134 PolarHBondContact OD1-OG1 3.31Å; D132-T134 PolarHBondContact OD2-OG1 3.22Å; T134-Q136 PolarHBondContact O-N 3Å
135D98.1Very high97.8Very high29 Ų2964.2 Ų64.216%0.15535%0.352CS..  trans-74.3118.6173-172.1-46.8000109.3D132 T137 T140 R144D132-D135 HydrophobicContact CB-CB 4.43Å; D132-D135 PolarHBondContact O-N 3.33Å; D135-T137 WeakPolarHBondContact OD1-CB 3.23Å; D135-T137 WeakPolarHBondContact OD1-CG2 3.48Å; D135-T137 PolarHBondContact OD1-N 3.2Å; D135-T137 PolarHBondContact OD1-OG1 3.2Å; D135-T140 HydrophobicContact CB-CG2 4.18Å; D135-T140 VanDerWaalsContact OD1-CB 3.27Å; D135-T140 WeakPolarHBondContact OD1-CB 3.24Å; D135-T140 PolarHBondContact OD1-OG1 2.84Å; D135-T140 PolarHBondContact OD2-OG1 3.36Å; D135-R144 PolarHBondContact O-NH1 3.26Å; D135-R144 PolarHBondContact O-NH2 3.28Å
136Q97.9Very high97.9Very high130 Ų13062 Ų6261%0.60734%0.341SS*.  trans-122.224.4-178.9-62.3-62.4-41.500112E133 T134E133-Q136 PolarHBondContact O-NE2 3.25Å; T134-Q136 PolarHBondContact O-N 3Å
137T98.4Very high97.9Very high63 Ų6361.3 Ų61.339%0.38734%0.342SS..  trans-62.8149.2172.659.90000110.4D135 E139 T140 V141D135-T137 WeakPolarHBondContact OD1-CB 3.23Å; D135-T137 WeakPolarHBondContact OD1-CG2 3.48Å; D135-T137 PolarHBondContact OD1-N 3.2Å; D135-T137 PolarHBondContact OD1-OG1 3.2Å; T137-E139 PolarHBondContact O-N 3.19Å; T137-E139 VanDerWaalsContact O-N 3.15Å; T137-T140 PolarHBondContact O-N 2.78Å; T137-T140 WeakPolarHBondContact OG1-CB 3.4Å; T137-T140 PolarHBondContact OG1-N 3Å; T137-T140 PolarHBondContact OG1-OG1 3.14Å; T137-V141 WeakPolarHBondContact O-CG2 3.48Å; T137-V141 PolarHBondContact O-N 3.12Å
138S98Very high98Very high67 Ų6760.9 Ų60.947%0.46933%0.332SS..Hα-helixtrans-54.6-34.1179.3330000112.6G142S138-G142 PolarHBondContact O-N 2.99Å
139E98.4Very high98.1Very high72 Ų7262.3 Ų62.334%0.33633%0.333SS..Hα-helixtrans-71-52.2-178.9-65.285.6156.100111.1K99 W126 T137 V141 G142 I143K99-E139 HydrophobicContact CB-CB 3.77Å; K99-E139 HydrophobicContact CB-CG 4Å; K99-E139 HydrophobicContact CG-CB 4.03Å; K99-E139 HydrophobicContact CG-CG 4.09Å; W126-E139 HydrophobicContact CZ2-CB 3.75Å; W126-E139 HydrophobicContact CZ2-CG 4.12Å; T137-E139 PolarHBondContact O-N 3.19Å; T137-E139 VanDerWaalsContact O-N 3.15Å; E139-V141 VanDerWaalsContact C-N 3.33Å; E139-V141 PolarHBondContact O-N 2.56Å; E139-G142 PolarHBondContact O-N 3.22Å; E139-I143 VanDerWaalsContact O-CG1 3.3Å; E139-I143 WeakPolarHBondContact O-CG1 3.35Å; E139-I143 PolarHBondContact O-N 3.41Å
140T98.4Very high98.2Very high0 Ų059.9 Ų59.90%032%0.32CS..Hα-helixtrans-62.4-41.4178.3-57.90000111.3W126 L129 D135 T137 I143 R144W126-T140 VanDerWaalsContact CD1-OG1 3.26Å; W126-T140 PolarHBondContact NE1-OG1 3.01Å; L129-T140 HydrophobicContact CB-CG2 4.12Å; L129-T140 WeakPolarHBondContact O-CG2 3.41Å; D135-T140 HydrophobicContact CB-CG2 4.18Å; D135-T140 VanDerWaalsContact OD1-CB 3.27Å; D135-T140 WeakPolarHBondContact OD1-CB 3.24Å; D135-T140 PolarHBondContact OD1-OG1 2.84Å; D135-T140 PolarHBondContact OD2-OG1 3.36Å; T137-T140 PolarHBondContact O-N 2.78Å; T137-T140 WeakPolarHBondContact OG1-CB 3.4Å; T137-T140 PolarHBondContact OG1-N 3Å; T137-T140 PolarHBondContact OG1-OG1 3.14Å; T140-I143 PolarHBondContact O-N 2.83Å; T140-R144 WeakPolarHBondContact O-CG 3.48Å; T140-R144 PolarHBondContact O-N 3.43Å
141V98.4Very high98.2Very high41 Ų4162.2 Ų62.225%0.24834%0.341CS..Hα-helixtrans-61.9-49.1175.81730000110.9T137 E139 I143 R144 E145T137-V141 WeakPolarHBondContact O-CG2 3.48Å; T137-V141 PolarHBondContact O-N 3.12Å; E139-V141 VanDerWaalsContact C-N 3.33Å; E139-V141 PolarHBondContact O-N 2.56Å; V141-I143 VanDerWaalsContact C-N 3.3Å; V141-I143 PolarHBondContact O-N 2.96Å; V141-R144 PolarHBondContact O-N 2.7Å; V141-E145 HydrophobicContact CG1-CG 4.41Å; V141-E145 WeakPolarHBondContact O-CG 3.17Å; V141-E145 PolarHBondContact O-N 3.4Å
142G98.5Very high98.3Very high2 Ų266 Ų662%0.02134%0.342CS..Hα-helixtrans-60.3-37178.800000113.6S138 E139 E145 V146S138-G142 PolarHBondContact O-N 2.99Å; E139-G142 PolarHBondContact O-N 3.22Å; G142-E145 PolarHBondContact O-N 2.85Å; G142-V146 PolarHBondContact O-N 2.82Å; G142-V146 VanDerWaalsContact O-N 3.08Å
143I98.7Very high98.3Very high0 Ų063.8 Ų63.80%033%0.33CS..Hα-helixtrans-70.5-40.9177-64.4165.4000111.1K99 Y102 V124 W126 V130 E139 T140 V141 E145 V146 N147K99-I143 HydrophobicContact CB-CD1 3.98Å; K99-I143 HydrophobicContact CB-CG1 3.94Å; K99-I143 HydrophobicContact CD-CD1 4.14Å; K99-I143 HydrophobicContact CD-CG1 4.49Å; K99-I143 HydrophobicContact CG-CD1 3.95Å; K99-I143 HydrophobicContact CG-CG1 4.38Å; Y102-I143 HydrophobicContact CD2-CG1 4.24Å; Y102-I143 HydrophobicContact CE2-CG1 4.41Å; V124-I143 WeakPolarHBondContact O-CG2 3.34Å; W126-I143 HydrophobicContact CB-CD1 3.64Å; W126-I143 HydrophobicContact CD2-CD1 3.43Å; W126-I143 VanDerWaalsContact CD2-CD1 3.43Å; W126-I143 HydrophobicContact CE3-CD1 3.79Å; W126-I143 HydrophobicContact CG-CD1 3.38Å; V130-I143 HydrophobicContact CG1-CB 4.06Å; V130-I143 HydrophobicContact CG1-CG2 3.47Å; V130-I143 VanDerWaalsContact CG1-CG2 3.47Å; E139-I143 VanDerWaalsContact O-CG1 3.3Å; E139-I143 WeakPolarHBondContact O-CG1 3.35Å; E139-I143 PolarHBondContact O-N 3.41Å; T140-I143 PolarHBondContact O-N 2.83Å; V141-I143 VanDerWaalsContact C-N 3.3Å; V141-I143 PolarHBondContact O-N 2.96Å; I143-E145 VanDerWaalsContact C-N 3.35Å; I143-V146 WeakPolarHBondContact O-CG1 3.44Å; I143-V146 PolarHBondContact O-N 2.88Å; I143-N147 VanDerWaalsContact O-CB 3.29Å; I143-N147 WeakPolarHBondContact O-CB 3.43Å; I143-N147 VanDerWaalsContact O-CG 3.22Å; I143-N147 PolarHBondContact O-N 2.67Å; I143-N147 PolarHBondContact O-ND2 2.72Å
144R98.6Very high98.4Very high50 Ų5061.8 Ų61.819%0.18933%0.325CS..Hα-helixtrans-60.2-45.7173.4-77.9-171.3-70.2-123.42.1111.5V130 D132 D135 T140 V141 V146 N147 D148V130-R144 HydrophobicContact CB-CG 4.17Å; V130-R144 WeakPolarHBondContact O-CD 2.91Å; D132-R144 PolarHBondContact O-NH1 3.15Å; D135-R144 PolarHBondContact O-NH1 3.26Å; D135-R144 PolarHBondContact O-NH2 3.28Å; T140-R144 WeakPolarHBondContact O-CG 3.48Å; T140-R144 PolarHBondContact O-N 3.43Å; V141-R144 PolarHBondContact O-N 2.7Å; R144-V146 PolarHBondContact O-N 3.13Å; R144-N147 PolarHBondContact O-N 3.37Å; R144-D148 WeakPolarHBondContact O-CB 3.27Å; R144-D148 PolarHBondContact O-N 3Å
145E98.6Very high98.4Very high105 Ų10561 Ų6149%0.49131%0.309SS..Hα-helixtrans-58.9-47.5178.9-73.8178.717400112.3V141 G142 I143 D148 L149V141-E145 HydrophobicContact CG1-CG 4.41Å; V141-E145 WeakPolarHBondContact O-CG 3.17Å; V141-E145 PolarHBondContact O-N 3.4Å; G142-E145 PolarHBondContact O-N 2.85Å; I143-E145 VanDerWaalsContact C-N 3.35Å; E145-D148 PolarHBondContact O-N 3.46Å; E145-L149 VanDerWaalsContact O-CB 3.25Å; E145-L149 WeakPolarHBondContact O-CB 3.32Å; E145-L149 PolarHBondContact O-N 3.23Å
146V98.8Very high98.5Very high0 Ų060 Ų600%030%0.304CS..Hα-helixtrans-69-37.1179.577.30000111.7Y102 S103 Y106 I121 G142 I143 R144 L149 I150Y102-V146 HydrophobicContact CD2-CG1 4.03Å; Y102-V146 HydrophobicContact CG-CG1 4.45Å; S103-V146 PolarHBondContact OG-N 3.05Å; Y106-V146 HydrophobicContact CG-CG2 4.34Å; I121-V146 HydrophobicContact CD1-CG2 4.36Å; G142-V146 PolarHBondContact O-N 2.82Å; G142-V146 VanDerWaalsContact O-N 3.08Å; I143-V146 WeakPolarHBondContact O-CG1 3.44Å; I143-V146 PolarHBondContact O-N 2.88Å; R144-V146 PolarHBondContact O-N 3.13Å; V146-L149 PolarHBondContact O-N 2.95Å; V146-I150 HydrophobicContact CG2-CD1 3.75Å; V146-I150 HydrophobicContact CG2-CG1 4.28Å; V146-I150 WeakPolarHBondContact O-CB 3.5Å; V146-I150 WeakPolarHBondContact O-CG1 3.41Å; V146-I150 PolarHBondContact O-N 3.47Å
147N98.7Very high98.5Very high42 Ų4262.5 Ų62.523%0.22531%0.308CS..Hα-helixtrans-62.9-46.5176.7-79-19.2000111.1V124 I143 R144 I150 A151V124-N147 PolarHBondContact O-ND2 2.95Å; I143-N147 VanDerWaalsContact O-CB 3.29Å; I143-N147 WeakPolarHBondContact O-CB 3.43Å; I143-N147 VanDerWaalsContact O-CG 3.22Å; I143-N147 PolarHBondContact O-N 2.67Å; I143-N147 PolarHBondContact O-ND2 2.72Å; R144-N147 PolarHBondContact O-N 3.37Å; N147-I150 PolarHBondContact O-N 3.4Å; N147-A151 VanDerWaalsContact O-CB 3.28Å; N147-A151 WeakPolarHBondContact O-CB 3.35Å; N147-A151 PolarHBondContact O-N 3.04Å
148D98.4Very high98.5Very high92 Ų9263.2 Ų63.249%0.49231%0.309SS..Hα-helixtrans-63.8-41.9176.8-84.9-19.1000112.1R144 E145 R152R144-D148 WeakPolarHBondContact O-CB 3.27Å; R144-D148 PolarHBondContact O-N 3Å; E145-D148 PolarHBondContact O-N 3.46Å; D148-R152 WeakPolarHBondContact O-CG 3.4Å; D148-R152 PolarHBondContact O-N 2.77Å
149L98.6Very high98.5Very high58 Ų5863.3 Ų63.330%0.30431%0.309SS..Hα-helixtrans-59.1-52.6176.217763000110.7Y106 E107 E145 V146 A151 R152 D153Y106-L149 HydrophobicContact CD1-CD2 3.62Å; Y106-L149 HydrophobicContact CD1-CG 4.21Å; Y106-L149 HydrophobicContact CE1-CD2 4.04Å; Y106-L149 HydrophobicContact CE1-CG 4.14Å; E107-L149 HydrophobicContact CG-CD2 4.34Å; E145-L149 VanDerWaalsContact O-CB 3.25Å; E145-L149 WeakPolarHBondContact O-CB 3.32Å; E145-L149 PolarHBondContact O-N 3.23Å; V146-L149 PolarHBondContact O-N 2.95Å; L149-A151 PolarHBondContact O-N 3.5Å; L149-R152 PolarHBondContact O-N 3.04Å; L149-D153 PolarHBondContact O-N 2.8Å; L149-D153 VanDerWaalsContact O-N 3.09Å
150I98.6Very high98.5Very high5 Ų565.1 Ų65.13%0.02632%0.32CS..Hα-helixtrans-64.7-40.9-177.8-70.9170.8000111.6Y106 I121 V146 N147 R152 D153 I158 T168 V170Y106-I150 HydrophobicContact CD1-CG1 4.22Å; Y106-I150 HydrophobicContact CD2-CD1 3.92Å; Y106-I150 HydrophobicContact CD2-CG1 3.98Å; Y106-I150 HydrophobicContact CE1-CG1 3.93Å; Y106-I150 HydrophobicContact CE2-CD1 3.97Å; Y106-I150 HydrophobicContact CE2-CG1 3.68Å; Y106-I150 HydrophobicContact CG-CD1 4.32Å; Y106-I150 HydrophobicContact CG-CG1 4.22Å; I121-I150 HydrophobicContact CD1-CD1 3.3Å; V146-I150 HydrophobicContact CG2-CD1 3.75Å; V146-I150 HydrophobicContact CG2-CG1 4.28Å; V146-I150 WeakPolarHBondContact O-CB 3.5Å; V146-I150 WeakPolarHBondContact O-CG1 3.41Å; V146-I150 PolarHBondContact O-N 3.47Å; N147-I150 PolarHBondContact O-N 3.4Å; I150-R152 PolarHBondContact O-N 3.37Å; I150-D153 PolarHBondContact O-N 3.31Å; I150-I158 HydrophobicContact CG2-CB 4.47Å; I150-I158 HydrophobicContact CG2-CD1 4.01Å; I150-I158 HydrophobicContact CG2-CG2 3.6Å; I150-T168 HydrophobicContact CD1-CG2 4.48Å; I150-T168 HydrophobicContact CG2-CG2 4.24Å; I150-V170 HydrophobicContact CD1-CG2 4.21Å; I150-V170 HydrophobicContact CG2-CG2 4.17Å
151A98.3Very high98.4Very high73 Ų7367.7 Ų67.760%0.60333%0.334SS*.Hα-helixtrans-60.7-27.4178.800000112.8N147 L149N147-A151 VanDerWaalsContact O-CB 3.28Å; N147-A151 WeakPolarHBondContact O-CB 3.35Å; N147-A151 PolarHBondContact O-N 3.04Å; L149-A151 PolarHBondContact O-N 3.5Å
152R98.3Very high98.3Very high203 Ų20372.5 Ų72.577%0.76636%0.358SS*.Hα-helixtrans-98.6-8.5180-62.2175-169.1-149.44.9113.4D148 L149 I150 N154D148-R152 WeakPolarHBondContact O-CG 3.4Å; D148-R152 PolarHBondContact O-N 2.77Å; L149-R152 PolarHBondContact O-N 3.04Å; I150-R152 PolarHBondContact O-N 3.37Å; R152-N154 PolarHBondContact O-N 3.13Å
153D98.6Very high98Very high20 Ų2076.8 Ų76.811%0.10738%0.38CS..  trans-78.1112.4-173.1-167.5-11.6000112.2Y106 L149 I150 R155 V156Y106-D153 PolarHBondContact OH-OD2 3.12Å; L149-D153 PolarHBondContact O-N 2.8Å; L149-D153 VanDerWaalsContact O-N 3.09Å; I150-D153 PolarHBondContact O-N 3.31Å; D153-R155 VanDerWaalsContact C-N 3.28Å; D153-R155 PolarHBondContact O-N 2.88Å; D153-R155 WeakPolarHBondContact OD1-CB 3.28Å; D153-R155 VanDerWaalsContact OD1-CG 3.27Å; D153-R155 WeakPolarHBondContact OD1-CG 3.22Å; D153-R155 IonicContact OD1-CZ 3.81Å; D153-R155 PolarHBondContact OD1-N 3.39Å; D153-R155 IonicContact OD1-NE 2.94Å; D153-R155 PolarHBondContact OD1-NE 3.24Å; D153-R155 IonicContact OD1-NH2 2.66Å; D153-R155 IonicContact OD2-CZ 3.2Å; D153-R155 IonicContact OD2-NE 2.98Å; D153-R155 PolarHBondContact OD2-NE 2.91Å; D153-R155 IonicContact OD2-NH2 2.74Å; D153-R155 PolarHBondContact OD2-NH2 3.42Å; D153-V156 HydrophobicContact CB-CG2 4.03Å; D153-V156 WeakPolarHBondContact O-CG2 3.39Å
154N98.3Very high97.8Very high128 Ų12880.7 Ų80.768%0.68442%0.42SS*.THydrogen-bonded Turntrans-79.4-6.1179.269.911.8000113.9R152 V156 K173R152-N154 PolarHBondContact O-N 3.13Å; N154-V156 PolarHBondContact O-N 3.48Å; N154-K173 WeakPolarHBondContact O-CD 3.19Å; N154-K173 WeakPolarHBondContact O-CE 3.36Å; N154-K173 PolarHBondContact O-NZ 3.02Å
155R98.7Very high97.7Very high101 Ų10180.3 Ų80.338%0.38142%0.422SS..THydrogen-bonded Turntrans-78.1-9.5178.1-59.3171.7-68.6-179.1-1.8112.6E107 L110 D153 K173E107-R155 IonicContact OE1-CZ 3.72Å; E107-R155 IonicContact OE1-NH1 3.77Å; E107-R155 IonicContact OE1-NH2 2.88Å; E107-R155 PolarHBondContact OE1-NH2 3.1Å; E107-R155 IonicContact OE2-CZ 3.58Å; E107-R155 IonicContact OE2-NH1 2.95Å; E107-R155 PolarHBondContact OE2-NH1 3.44Å; E107-R155 IonicContact OE2-NH2 3.79Å; E107-R155 PolarHBondContact OE2-NH2 2.65Å; L110-R155 HydrophobicContact CD2-CB 4.37Å; D153-R155 VanDerWaalsContact C-N 3.28Å; D153-R155 PolarHBondContact O-N 2.88Å; D153-R155 WeakPolarHBondContact OD1-CB 3.28Å; D153-R155 VanDerWaalsContact OD1-CG 3.27Å; D153-R155 WeakPolarHBondContact OD1-CG 3.22Å; D153-R155 IonicContact OD1-CZ 3.81Å; D153-R155 PolarHBondContact OD1-N 3.39Å; D153-R155 IonicContact OD1-NE 2.94Å; D153-R155 PolarHBondContact OD1-NE 3.24Å; D153-R155 IonicContact OD1-NH2 2.66Å; D153-R155 IonicContact OD2-CZ 3.2Å; D153-R155 IonicContact OD2-NE 2.98Å; D153-R155 PolarHBondContact OD2-NE 2.91Å; D153-R155 IonicContact OD2-NH2 2.74Å; D153-R155 PolarHBondContact OD2-NH2 3.42Å; R155-K173 VanDerWaalsContact O-CB 3.28Å; R155-K173 WeakPolarHBondContact O-CB 3.36Å; R155-K173 WeakPolarHBondContact O-CG 3.38Å; R155-K173 PolarHBondContact O-N 2.98Å
156V98.8Very high97.7Very high9 Ų975.3 Ų75.36%0.05540%0.399CS..EExtended strand (participates in β ladder)trans-133.4166.1-168.6-58.20000113.5L110 D153 N154 I158 V170 V171 K173L110-V156 HydrophobicContact CD1-CG1 3.55Å; L110-V156 HydrophobicContact CD2-CG1 4.32Å; D153-V156 HydrophobicContact CB-CG2 4.03Å; D153-V156 WeakPolarHBondContact O-CG2 3.39Å; N154-V156 PolarHBondContact O-N 3.48Å; V156-I158 HydrophobicContact CG2-CG2 3.85Å; V156-V170 HydrophobicContact CB-CG1 3.49Å; V156-V170 VanDerWaalsContact CB-CG1 3.49Å; V156-V170 HydrophobicContact CG1-CG1 3.46Å; V156-V170 VanDerWaalsContact CG1-CG1 3.46Å; V156-V170 HydrophobicContact CG2-CG1 3.87Å; V156-V171 CarbonylContact C-O 3.54Å; V156-V171 WeakPolarHBondContact CA-O 3.25Å; V156-K173 WeakPolarHBondContact O-CE 3.4Å
157R98.6Very high97.6Very high181 Ų18175.9 Ų75.968%0.68340%0.402SS*.EExtended strand (participates in β ladder)trans-114.6144.9162.3-60.217863.296.74107.9V171 K173R157-V171 HydrophobicContact CB-CB 4.48Å; R157-V171 PolarHBondContact N-O 2.93Å; R157-V171 PolarHBondContact O-N 3.39Å; R157-K173 HydrophobicContact CG-CG 4.44Å
158I98.3Very high97.6Very high79 Ų7974.2 Ų74.241%0.40539%0.393SS..EExtended strand (participates in β ladder)trans-132.8153.4-175.369.7173.5000113.4I150 V156 I169 V170I150-I158 HydrophobicContact CG2-CB 4.47Å; I150-I158 HydrophobicContact CG2-CD1 4.01Å; I150-I158 HydrophobicContact CG2-CG2 3.6Å; V156-I158 HydrophobicContact CG2-CG2 3.85Å; I158-I169 CarbonylContact C-O 3.55Å; I158-I169 WeakPolarHBondContact CA-O 3.47Å; I158-V170 HydrophobicContact CG2-CG1 4.39Å; I158-V170 HydrophobicContact CG2-CG2 4.18Å
159S98.2Very high97.7Very high68 Ų6870.3 Ų70.348%0.47637%0.372SS..EExtended strand (participates in β ladder)trans-134.2122.4163.5-64.70000108.8I169S159-I169 PolarHBondContact N-O 2.87Å; S159-I169 PolarHBondContact O-N 3.49Å
160L97.9Very high97.7Very high110 Ų11067.6 Ų67.658%0.57636%0.358SS*.EExtended strand (participates in β ladder)trans-89.7123.5167.7174.963000108.8V124V124-L160 HydrophobicContact CG2-CD1 3.49Å; V124-L160 VanDerWaalsContact CG2-CD1 3.49Å
161L97.6Very high97.7Very high54 Ų5469.5 Ų69.528%0.28337%0.37SS..EExtended strand (participates in β ladder)trans-109.4129179.7-53.6179.9000109.6L3 L163 L167 I169L3-L161 HydrophobicContact CD2-CD1 3.87Å; L161-L163 HydrophobicContact CB-CD1 4.11Å; L161-L163 HydrophobicContact CB-CG 4.11Å; L161-L163 HydrophobicContact CD1-CD1 4.03Å; L161-L163 PolarHBondContact O-N 3.47Å; L161-L167 HydrophobicContact CB-CB 4.39Å; L161-L167 HydrophobicContact CD1-CD2 4.3Å; L161-L167 PolarHBondContact N-O 3Å; L161-L167 PolarHBondContact O-N 2.87Å; L161-I169 HydrophobicContact CD1-CG1 4.04Å
162N94.8Very high97.7Very high142 Ų14267.3 Ų67.376%0.75935%0.346SS*.  trans-80.564.4171.3-167.613.8000110.3
163L93.6Very high97.7Very high93 Ų9364.7 Ų64.749%0.48734%0.341SS..SBendtrans-121.7136.4177-64.8176.2000108.6L3 L161 D165 G166L3-L163 HydrophobicContact CD2-CD1 3.69Å; L161-L163 HydrophobicContact CB-CD1 4.11Å; L161-L163 HydrophobicContact CB-CG 4.11Å; L161-L163 HydrophobicContact CD1-CD1 4.03Å; L161-L163 PolarHBondContact O-N 3.47Å; L163-D165 PolarHBondContact O-N 3.06Å; L163-G166 WeakPolarHBondContact O-CA 3.25Å; L163-G166 PolarHBondContact O-N 2.99Å
164G93Very high97.7Very high81 Ų8166.9 Ų66.984%0.83535%0.352SS*.THydrogen-bonded Turntrans58.5-130.6-174.400000110.5G166G164-G166 VanDerWaalsContact C-N 3.3Å
165D96.9Very high97.6Very high42 Ų4263.7 Ų63.723%0.22534%0.335CS..THydrogen-bonded Turntrans-98.232.2174.2-156.311.6000112.7N123 V124 I125 W126 S127 L163N123-D165 CarbonylContact C-O 3.52Å; N123-D165 VanDerWaalsContact CA-O 3.23Å; N123-D165 WeakPolarHBondContact CA-O 3.42Å; V124-D165 PolarHBondContact N-O 3.41Å; I125-D165 WeakPolarHBondContact CA-O 3.43Å; I125-D165 WeakPolarHBondContact CB-O 3.46Å; I125-D165 PolarHBondContact N-O 2.88Å; W126-D165 VanDerWaalsContact CA-OD2 3.25Å; W126-D165 WeakPolarHBondContact CA-OD2 3.5Å; W126-D165 PolarHBondContact N-O 3.03Å; W126-D165 PolarHBondContact N-OD1 2.91Å; S127-D165 WeakPolarHBondContact CA-OD1 3.28Å; S127-D165 PolarHBondContact N-OD1 3.27Å; S127-D165 PolarHBondContact N-OD2 2.99Å; S127-D165 PolarHBondContact OG-OD2 3.33Å; L163-D165 PolarHBondContact O-N 3.06Å
166G98.1Very high97.6Very high0 Ų061.6 Ų61.60%033%0.332CS..  trans94.7133.8-178.600000113.1D122 N123 V124 L163 G164D122-G166 CarbonylContact C-O 3.53Å; N123-G166 WeakPolarHBondContact CA-O 3.46Å; N123-G166 PolarHBondContact N-O 2.73Å; V124-G166 VanDerWaalsContact CG2-C 3.41Å; V124-G166 PolarHBondContact N-O 2.89Å; L163-G166 WeakPolarHBondContact O-CA 3.25Å; L163-G166 PolarHBondContact O-N 2.99Å; G164-G166 VanDerWaalsContact C-N 3.3Å
167L98.4Very high97.5Very high13 Ų1364.7 Ų64.77%0.06835%0.349CS..EExtended strand (participates in β ladder)trans-132.9117.5176.8178.766.5000110.1L3 L4 A120 I121 L161 I169L3-L167 HydrophobicContact CD2-CD2 4Å; L4-L167 HydrophobicContact CD2-CD2 4.07Å; A120-L167 HydrophobicContact CB-CD1 4.21Å; I121-L167 WeakPolarHBondContact O-CA 2.98Å; L161-L167 HydrophobicContact CB-CB 4.39Å; L161-L167 HydrophobicContact CD1-CD2 4.3Å; L161-L167 PolarHBondContact N-O 3Å; L161-L167 PolarHBondContact O-N 2.87Å; L167-I169 HydrophobicContact CD1-CD1 4.37Å; L167-I169 HydrophobicContact CD2-CD1 3.98Å; L167-I169 HydrophobicContact CG-CD1 3.94Å
168T98.7Very high97.4Very high6 Ų657.4 Ų57.44%0.03733%0.328CS..EExtended strand (participates in β ladder)trans-93.9121171.1-68.30000109.6A120 I121 V124 I150 V170A120-T168 WeakPolarHBondContact CA-O 3.27Å; I121-T168 PolarHBondContact N-O 3.36Å; I121-T168 PolarHBondContact O-N 2.82Å; V124-T168 WeakPolarHBondContact CG2-OG1 3.41Å; I150-T168 HydrophobicContact CD1-CG2 4.48Å; I150-T168 HydrophobicContact CG2-CG2 4.24Å; T168-V170 HydrophobicContact CG2-CG2 3.84Å
169I98.7Very high97.4Very high11 Ų1156 Ų566%0.05632%0.322CS..EExtended strand (participates in β ladder)trans-95.1120.1168.3-59.6-51000108.6L4 M7 I118 A120 I158 S159 L161 L167 V171L4-I169 HydrophobicContact CD2-CD1 4.35Å; M7-I169 HydrophobicContact CE-CB 4.39Å; M7-I169 HydrophobicContact CE-CD1 3.8Å; M7-I169 HydrophobicContact CE-CG1 3.98Å; M7-I169 HydrophobicContact CE-CG2 3.52Å; M7-I169 HydrophobicContact SD-CD1 3.95Å; M7-I169 HydrophobicContact SD-CG1 4.39Å; I118-I169 HydrophobicContact CG2-CG2 4.06Å; A120-I169 HydrophobicContact CB-CD1 3.97Å; I158-I169 CarbonylContact C-O 3.55Å; I158-I169 WeakPolarHBondContact CA-O 3.47Å; S159-I169 PolarHBondContact N-O 2.87Å; S159-I169 PolarHBondContact O-N 3.49Å; L161-I169 HydrophobicContact CD1-CG1 4.04Å; L167-I169 HydrophobicContact CD1-CD1 4.37Å; L167-I169 HydrophobicContact CD2-CD1 3.98Å; L167-I169 HydrophobicContact CG-CD1 3.94Å; I169-V171 HydrophobicContact CG2-CG2 4.32Å
170V98.8Very high97.3Very high1 Ų155.1 Ų55.11%0.00631%0.312CS..EExtended strand (participates in β ladder)trans-108.9128.5173.6-176.50000108.8Y106 I118 I119 I150 V156 I158 T168Y106-V170 HydrophobicContact CE2-CG1 4.07Å; Y106-V170 HydrophobicContact CE2-CG2 4.13Å; I118-V170 CarbonylContact C-O 3.59Å; I118-V170 VanDerWaalsContact CA-O 3.27Å; I118-V170 WeakPolarHBondContact CA-O 3.42Å; I119-V170 HydrophobicContact CB-CB 4.15Å; I119-V170 PolarHBondContact N-O 3.11Å; I119-V170 PolarHBondContact O-N 3.44Å; I150-V170 HydrophobicContact CD1-CG2 4.21Å; I150-V170 HydrophobicContact CG2-CG2 4.17Å; V156-V170 HydrophobicContact CB-CG1 3.49Å; V156-V170 VanDerWaalsContact CB-CG1 3.49Å; V156-V170 HydrophobicContact CG1-CG1 3.46Å; V156-V170 VanDerWaalsContact CG1-CG1 3.46Å; V156-V170 HydrophobicContact CG2-CG1 3.87Å; I158-V170 HydrophobicContact CG2-CG1 4.39Å; I158-V170 HydrophobicContact CG2-CG2 4.18Å; T168-V170 HydrophobicContact CG2-CG2 3.84Å
171V98.8Very high97.3Very high45 Ų4550.9 Ų50.927%0.27329%0.291SS..EExtended strand (participates in β ladder)trans-113118.7171.5-174.20000108.4G117 I118 V156 R157 I169G117-V171 WeakPolarHBondContact O-CA 3.23Å; I118-V171 HydrophobicContact CG1-CG2 4.32Å; V156-V171 CarbonylContact C-O 3.54Å; V156-V171 WeakPolarHBondContact CA-O 3.25Å; R157-V171 HydrophobicContact CB-CB 4.48Å; R157-V171 PolarHBondContact N-O 2.93Å; R157-V171 PolarHBondContact O-N 3.39Å; I169-V171 HydrophobicContact CG2-CG2 4.32Å
172K98.8Very high97.2Very high26 Ų2650.7 Ų50.711%0.11329%0.292CS..EExtended strand (participates in β ladder)trans-66.5134.7177.2-174.7174.2173.3176.80110.3E88 L110 I113 R116 G117E88-K172 WeakPolarHBondContact OE1-CE 3.3Å; E88-K172 IonicContact OE1-NZ 2.71Å; E88-K172 PolarHBondContact OE1-NZ 3.18Å; L110-K172 HydrophobicContact CD1-CB 4.17Å; L110-K172 HydrophobicContact CD1-CD 4.03Å; L110-K172 HydrophobicContact CD1-CG 3.97Å; L110-K172 PolarHBondContact O-NZ 3.2Å; I113-K172 HydrophobicContact CG2-CB 4.38Å; I113-K172 WeakPolarHBondContact O-CD 3.37Å; I113-K172 PolarHBondContact O-NZ 2.91Å; R116-K172 WeakPolarHBondContact CA-O 3.36Å; R116-K172 PolarHBondContact N-O 3.41Å; G117-K172 PolarHBondContact O-N 3.18Å
173K98.2Very high97.4Very high148 Ų14842.4 Ų42.464%0.64325%0.249SC*.  trans-67.10176.2-71.5177.1-178.9167.50111.9N154 R155 V156 R157N154-K173 WeakPolarHBondContact O-CD 3.19Å; N154-K173 WeakPolarHBondContact O-CE 3.36Å; N154-K173 PolarHBondContact O-NZ 3.02Å; R155-K173 VanDerWaalsContact O-CB 3.28Å; R155-K173 WeakPolarHBondContact O-CB 3.36Å; R155-K173 WeakPolarHBondContact O-CG 3.38Å; R155-K173 PolarHBondContact O-N 2.98Å; V156-K173 WeakPolarHBondContact O-CE 3.4Å; R157-K173 HydrophobicContact CG-CG 4.44Å

Retrieved 173 of 173 residues in 102.5 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).