A0A077GZU2_HUMAN Loading...

MHC class I antigen

AlphaFold DB (D2DL24), UniProt , Accession A0A077GZU2, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 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
1S93.8Very high98.1Very high94 Ų9438.1 Ų38.166%0.65720%0.202SC*.  0146.60-550000107.5V102S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 WeakPolarHBondContact CB-O 3.42Å
2H97.3Very high98.1Very high70 Ų7036.4 Ų36.432%0.32420%0.195SC..EExtended strand (participates in β ladder)trans-138.7163.8-177.3-65.1-78.3000110.4D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 2.79Å; H2-D28 IonicContact CG-OD2 3.48Å; H2-D28 IonicContact ND1-OD1 3.52Å; H2-D28 IonicContact ND1-OD2 2.66Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; H2-D101 CarbonylContact O-C 3.48Å; H2-D101 WeakPolarHBondContact O-CA 3.16Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.38Å; H2-V102 PolarHBondContact O-N 3.38Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.41Å; H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.07Å; H2-L171 HydrophobicContact CB-CG 4.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.34Å
3S98.4Very high97.9Very high26 Ų2638.8 Ų38.818%0.18220%0.2CC..EExtended strand (participates in β ladder)trans-136.1150.7177.364.70000111.8V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; S3-D28 PolarHBondContact N-OD1 3.25Å; S3-D28 PolarHBondContact O-N 3.12Å; S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.39Å; S3-D101 VanDerWaalsContact CB-OD1 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å
4M98.7Very high97.4Very high1 Ų140.2 Ų40.21%0.00521%0.213CC..EExtended strand (participates in β ladder)trans-123.2128.5165.6-173.8170.758.900108.5Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.21Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 3.97Å; M4-Y26 CarbonylContact C-O 3.42Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.2Å; M4-V27 HydrophobicContact CG-CG2 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.42Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.17Å; M4-C100 PolarHBondContact N-O 2.79Å; M4-C100 PolarHBondContact O-N 3.11Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.18Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.48Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å
5R98.7Very high97Very high56 Ų5643.6 Ų43.621%0.21126%0.261CS..EExtended strand (participates in β ladder)trans-133.7132.9-177-62.4-70.4179.690.36.2110.9F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.65Å; R5-F7 HydrophobicContact CB-CZ 4.03Å; R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.42Å; R5-Y26 PolarHBondContact N-O 3.22Å; R5-Y26 PolarHBondContact O-N 3.3Å; R5-M97 VanDerWaalsContact CD-SD 3.52Å; R5-D101 IonicContact CZ-OD1 3.5Å; R5-D101 IonicContact NE-OD1 3.64Å; R5-D101 PolarHBondContact NE-OD1 3.31Å; R5-D101 IonicContact NH2-OD1 3.49Å; R5-D101 PolarHBondContact NH2-OD1 3.23Å; R5-D101 IonicContact NH2-OD2 3.11Å; R5-D101 PolarHBondContact NH2-OD2 2.82Å; R5-H112 PolarHBondContact NH2-CE1 2.84Å; R5-H112 PolarHBondContact NH2-NE2 3.18Å
6Y98.9Very high96.7Very high10 Ų1054.7 Ų54.74%0.03930%0.297CS..EExtended strand (participates in β ladder)trans-111.6137.2168.4-70.7-86.1000110.1M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.21Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 3.97Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.25Å; Y6-F32 HydrophobicContact CE1-CZ 4.16Å; Y6-F32 AromaticContact CZ-CZ 3.89Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; Y6-V33 HydrophobicContact CE1-CG2 3.95Å; Y6-M97 WeakPolarHBondContact O-CA 3.24Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.41Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.88Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.25Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.83Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å
7F98.9Very high96.4Very high79 Ų7955.1 Ų55.135%0.34632%0.317SS..EExtended strand (participates in β ladder)trans-120.2117.7177.5-59-95.2000109R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.65Å; R5-F7 HydrophobicContact CB-CZ 4.03Å; F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.03Å; F7-V24 PolarHBondContact O-N 2.76Å; F7-Y26 AromaticContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CE2 4.23Å; F7-Y26 AromaticContact CE2-CD2 3.82Å; F7-Y26 HydrophobicContact CE2-CD2 3.82Å; F7-Y26 HydrophobicContact CE2-CE2 4.35Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.43Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.73Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.37Å; F7-M97 HydrophobicContact CZ-CG 3.94Å
8H98.8Very high96.3Very high3 Ų357.3 Ų57.31%0.01432%0.324CS..EExtended strand (participates in β ladder)trans-103.6138.4174.9-64.7-169.3000108.8F21 I22 T23 Y73 Q95 R96 Y98H8-F21 HydrophobicContact CB-CE2 3.88Å; H8-F21 HydrophobicContact CB-CZ 4.12Å; H8-F21 AromaticContact CG-CZ 3.82Å; H8-F21 AromaticContact ND1-CZ 3.68Å; H8-I22 CarbonylContact C-O 3.57Å; H8-I22 WeakPolarHBondContact CA-O 3.3Å; H8-T23 WeakPolarHBondContact CD2-CB 3.41Å; H8-T23 PolarHBondContact CD2-OG1 2.91Å; H8-T23 PolarHBondContact NE2-OG1 3.25Å; H8-Y73 HydrophobicContact CB-CE1 4.04Å; H8-Y73 AromaticContact ND1-CE2 3.74Å; H8-Y73 AromaticContact ND1-CZ 3.66Å; H8-Y73 PolarHBondContact ND1-OH 3.01Å; H8-Q95 VanDerWaalsContact O-CA 3.26Å; H8-Q95 WeakPolarHBondContact O-CA 3.31Å; H8-R96 HydrophobicContact CB-CB 4.18Å; H8-R96 PolarHBondContact N-O 2.86Å; H8-R96 PolarHBondContact O-N 3.38Å; H8-Y98 AromaticContact CD2-CE1 3.97Å; H8-Y98 AromaticContact CE1-CE1 3.66Å; H8-Y98 AromaticContact NE2-CE1 3.52Å
9T98.8Very high96.3Very high34 Ų3455.4 Ų55.421%0.20931%0.314CS..EExtended strand (participates in β ladder)trans-136.9121.6173.5-61.70000108.7M11 F21 I22 T93 Q95T9-M11 HydrophobicContact CG2-CE 4.31Å; T9-M11 HydrophobicContact CG2-CG 4.02Å; T9-M11 HydrophobicContact CG2-SD 4.3Å; T9-F21 WeakPolarHBondContact O-CA 3.41Å; T9-I22 PolarHBondContact N-O 3.3Å; T9-I22 PolarHBondContact O-N 2.75Å; T9-T93 HydrophobicContact CG2-CG2 3.98Å; T9-Q95 HydrophobicContact CG2-CG 4.18Å
10A98.7Very high96.4Very high1 Ų155.8 Ų55.81%0.00831%0.31CS..EExtended strand (participates in β ladder)trans-116.5128.5172.400000109.7R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.29Å; A10-F21 HydrophobicContact CB-CD2 4.2Å; A10-Y73 HydrophobicContact CB-CD1 3.62Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; A10-L77 HydrophobicContact CB-CD1 3.85Å; A10-T93 CarbonylContact O-C 3.56Å; A10-T93 WeakPolarHBondContact O-CA 3.37Å; A10-L94 PolarHBondContact N-O 3.05Å; A10-L94 PolarHBondContact O-N 3.09Å
11M98.4Very high96.5Very high45 Ų4553.2 Ų53.222%0.22230%0.296CS..EExtended strand (participates in β ladder)trans-123.5115.9-177.3-63.7163.6-74.100109.4T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CE 4.31Å; T9-M11 HydrophobicContact CG2-CG 4.02Å; T9-M11 HydrophobicContact CG2-SD 4.3Å; M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.33Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; M11-R20 HydrophobicContact CE-CB 4.29Å; M11-R20 HydrophobicContact CE-CG 4.27Å; M11-R20 PolarHBondContact N-O 2.77Å; M11-R20 PolarHBondContact O-N 2.92Å; M11-I22 HydrophobicContact CE-CD1 4.03Å; M11-H92 CarbonylContact C-O 3.57Å; M11-H92 WeakPolarHBondContact CA-O 3.49Å; M11-T93 HydrophobicContact CG-CG2 3.99Å
12S97.6Very high96.7Very high18 Ų1850 Ų5013%0.12627%0.271CS..  trans-69.7149170.872.50000110.5S91 H92S12-S91 PolarHBondContact O-OG 2.85Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 3.1Å; S12-H92 PolarHBondContact OG-O 2.83Å
13R95.4Very high96.8Very high68 Ų6846.7 Ų46.726%0.25726%0.256SS..  trans-143.773.3-174.9-59.1169.3177.8-173.5-13.2110.9G15 R16 R20 D38R13-G15 PolarHBondContact O-N 3.28Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 PolarHBondContact O-N 2.91Å; R13-R20 VanDerWaalsContact NH2-CB 3.33Å; R13-D38 IonicContact CZ-OD2 2.81Å; R13-D38 IonicContact NH1-OD1 3.74Å; R13-D38 IonicContact NH1-OD2 2.77Å; R13-D38 PolarHBondContact NH1-OD2 2.92Å; R13-D38 IonicContact NH2-OD2 3.8Å
14P91.5Very high96.8Very high58 Ų5846.5 Ų46.538%0.37725%0.253SS..THydrogen-bonded Turntrans-50.4130.7-177.4-26.435.2000111.9R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.05Å; P14-E88 WeakPolarHBondContact CB-O 3.16Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.19Å; P14-G90 WeakPolarHBondContact CG-O 3.1Å
15G91.3Very high96.8Very high91 Ų9146.5 Ų46.594%0.93825%0.253SS*.THydrogen-bonded Turntrans74.72.1-178.400000116.1R13R13-G15 PolarHBondContact O-N 3.28Å
16R91.9Very high96.8Very high221 Ų22147.3 Ų47.383%0.83426%0.257SS*.SBendtrans-125.422.6179.6-58.3-174.6-179.7-176.40.4113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 PolarHBondContact O-N 2.91Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.05Å
17G91Very high96.8Very high62 Ų6246.9 Ų46.964%0.63926%0.255SS*.  trans98.5-160.4177.900000114
18E94.4Very high96.7Very high95 Ų9545.2 Ų45.244%0.44425%0.25SC..SBendtrans-70.1158.4-180-70.8-64.8165.100112.2R20 R74 R78E18-R20 PolarHBondContact O-N 3.34Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-CZ 3.95Å; E18-R74 IonicContact OE2-NE 3.6Å; E18-R74 PolarHBondContact OE2-NE 3.39Å; E18-R78 IonicContact OE1-NH2 3.81Å; E18-R78 IonicContact OE2-NH2 3.3Å
19P96.6Very high96.5Very high20 Ų2052.6 Ų52.613%0.1329%0.29CS..PPolyproline II helixtrans-56.9135.3173.5-24.534.6000111.9M11 R74 L77M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.33Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.1Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.91Å
20R98.3Very high96.4Very high64 Ų6453.5 Ų53.524%0.24230%0.295CS..EExtended strand (participates in β ladder)trans-78.6134.1170.8177.6-175.4-170.1174.711.7109.5A10 M11 R13 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.27Å; A10-R20 WeakPolarHBondContact CA-O 3.29Å; M11-R20 HydrophobicContact CE-CB 4.29Å; M11-R20 HydrophobicContact CE-CG 4.27Å; M11-R20 PolarHBondContact N-O 2.77Å; M11-R20 PolarHBondContact O-N 2.92Å; R13-R20 VanDerWaalsContact NH2-CB 3.33Å; E18-R20 PolarHBondContact O-N 3.34Å; R20-I22 HydrophobicContact CG-CG1 4.11Å; R20-D36 IonicContact CZ-OD1 3.32Å; R20-D36 IonicContact CZ-OD2 3.81Å; R20-D36 IonicContact NE-OD1 2.73Å; R20-D36 PolarHBondContact NE-OD1 3.27Å; R20-D36 IonicContact NE-OD2 3.62Å; R20-D36 IonicContact NH2-OD1 3.7Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 2.79Å; R20-D36 PolarHBondContact NH2-OD2 3.45Å; R20-S37 WeakPolarHBondContact CA-OG 3.25Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.64Å
21F98.8Very high96.4Very high2 Ų256 Ų561%0.00931%0.308CS..EExtended strand (participates in β ladder)trans-113.9130.6173.6179.7-101.9000110.5H8 T9 A10 T23 F35 S37 N69 T70 Y73H8-F21 HydrophobicContact CB-CE2 3.88Å; H8-F21 HydrophobicContact CB-CZ 4.12Å; H8-F21 AromaticContact CG-CZ 3.82Å; H8-F21 AromaticContact ND1-CZ 3.68Å; T9-F21 WeakPolarHBondContact O-CA 3.41Å; A10-F21 HydrophobicContact CB-CD2 4.2Å; F21-T23 HydrophobicContact CE1-CG2 3.74Å; F21-T23 HydrophobicContact CZ-CG2 4.25Å; F21-F35 AromaticContact CD1-CD1 3.97Å; F21-F35 HydrophobicContact CD1-CD1 3.97Å; F21-F35 AromaticContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 4.31Å; F21-S37 PolarHBondContact N-OG 3.48Å; F21-S37 PolarHBondContact O-N 3.29Å; F21-S37 PolarHBondContact O-OG 3.3Å; F21-N69 HydrophobicContact CE1-CB 3.9Å; F21-N69 HydrophobicContact CE2-CB 4.29Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.14Å; F21-Y73 HydrophobicContact CD2-CD1 4.38Å; F21-Y73 HydrophobicContact CD2-CD2 4.2Å; F21-Y73 AromaticContact CD2-CG 3.96Å; F21-Y73 HydrophobicContact CD2-CG 3.96Å; F21-Y73 HydrophobicContact CE2-CD1 4.15Å; F21-Y73 AromaticContact CE2-CD2 3.66Å; F21-Y73 HydrophobicContact CE2-CD2 3.66Å; F21-Y73 HydrophobicContact CE2-CE1 4.35Å; F21-Y73 AromaticContact CE2-CE2 3.89Å; F21-Y73 HydrophobicContact CE2-CE2 3.89Å; F21-Y73 AromaticContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CZ-CD2 4.47Å; F21-Y73 HydrophobicContact CZ-CE2 4.5Å
22I98.8Very high96.4Very high26 Ų2653.8 Ų53.813%0.13330%0.297CS..EExtended strand (participates in β ladder)trans-126.3135.2174.2-55.3174.1000107.6H8 T9 M11 R20 V24 F35H8-I22 CarbonylContact C-O 3.57Å; H8-I22 WeakPolarHBondContact CA-O 3.3Å; T9-I22 PolarHBondContact N-O 3.3Å; T9-I22 PolarHBondContact O-N 2.75Å; M11-I22 HydrophobicContact CE-CD1 4.03Å; R20-I22 HydrophobicContact CG-CG1 4.11Å; I22-V24 HydrophobicContact CG2-CG1 4.42Å; I22-F35 WeakPolarHBondContact CA-O 3.46Å
23T98.8Very high96.4Very high1 Ų153 Ų531%0.00629%0.291CS..EExtended strand (participates in β ladder)trans-128.1135.1166.2170.90000110.2F7 H8 F21 R34 F35F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.45Å; H8-T23 WeakPolarHBondContact CD2-CB 3.41Å; H8-T23 PolarHBondContact CD2-OG1 2.91Å; H8-T23 PolarHBondContact NE2-OG1 3.25Å; F21-T23 HydrophobicContact CE1-CG2 3.74Å; F21-T23 HydrophobicContact CZ-CG2 4.25Å; T23-R34 CarbonylContact O-C 3.57Å; T23-R34 WeakPolarHBondContact O-CA 3.46Å; T23-F35 HydrophobicContact CG2-CB 3.62Å; T23-F35 HydrophobicContact CG2-CD1 4.31Å; T23-F35 HydrophobicContact CG2-CG 4.31Å; T23-F35 PolarHBondContact N-O 3.02Å; T23-F35 VanDerWaalsContact N-O 3.09Å; T23-F35 PolarHBondContact O-N 2.9Å
24V98.9Very high96.6Very high22 Ų2252.9 Ų52.913%0.13329%0.291CS..EExtended strand (participates in β ladder)trans-126.7145.1173.6-67.60000109.8Y6 F7 I22 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.25Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.03Å; F7-V24 PolarHBondContact O-N 2.76Å; I22-V24 HydrophobicContact CG2-CG1 4.42Å; V24-Y26 HydrophobicContact CB-CE2 4.3Å; V24-Y26 HydrophobicContact CG2-CD2 4.49Å; V24-Y26 HydrophobicContact CG2-CE2 3.9Å; V24-L31 HydrophobicContact CB-CD1 3.68Å; V24-L31 HydrophobicContact CG1-CD1 4.03Å; V24-V33 WeakPolarHBondContact CA-O 3.21Å; V24-R34 HydrophobicContact CG1-CB 4.25Å; V24-R34 HydrophobicContact CG1-CG 4.04Å
25G98.8Very high96.9Very high0 Ų050.2 Ų50.20%027%0.273CS..EExtended strand (participates in β ladder)trans-119.8137.8177.700000111R5 F32 V33R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.42Å; G25-F32 WeakPolarHBondContact O-CD1 3.32Å; G25-F32 PolarHBondContact O-N 2.87Å; G25-V33 PolarHBondContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 3.43Å
26Y98.8Very high97.3Very high74 Ų7446.9 Ų46.929%0.2923%0.234SC..EExtended strand (participates in β ladder)trans-121.3140176.7-74.3-99000110.3M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.42Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.2Å; R5-Y26 PolarHBondContact N-O 3.22Å; R5-Y26 PolarHBondContact O-N 3.3Å; F7-Y26 AromaticContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CE2 4.23Å; F7-Y26 AromaticContact CE2-CD2 3.82Å; F7-Y26 HydrophobicContact CE2-CD2 3.82Å; F7-Y26 HydrophobicContact CE2-CE2 4.35Å; V24-Y26 HydrophobicContact CB-CE2 4.3Å; V24-Y26 HydrophobicContact CG2-CD2 4.49Å; V24-Y26 HydrophobicContact CG2-CE2 3.9Å; Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.33Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-L31 HydrophobicContact CD1-CB 4.15Å; Y26-L31 VanDerWaalsContact CD1-N 3.33Å; Y26-L31 HydrophobicContact CD2-CD1 4.29Å; Y26-L31 HydrophobicContact CE1-CB 3.62Å; Y26-L31 HydrophobicContact CE1-CD1 4.44Å; Y26-L31 HydrophobicContact CE2-CB 4.49Å; Y26-L31 HydrophobicContact CE2-CD1 3.78Å
27V98.2Very high97.6Very high0 Ų037.7 Ų37.70%020%0.203CC..EExtended strand (participates in β ladder)trans-110.2119.2158171.70000105.7S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; M4-V27 HydrophobicContact CG-CG2 4.42Å; V27-D29 PolarHBondContact O-N 2.81Å; V27-T30 PolarHBondContact N-O 3.32Å; V27-T30 WeakPolarHBondContact O-CB 3.35Å; V27-T30 PolarHBondContact O-N 3.07Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.29Å; V27-W50 HydrophobicContact CB-CZ2 4.26Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.29Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 3.99Å; V27-L171 HydrophobicContact CG1-CG 4.5Å; V27-L178 HydrophobicContact CG1-CD1 4.31Å
28D96.5Very high97.9Very high44 Ų4438.5 Ų38.524%0.23519%0.193CC..THydrogen-bonded Turntrans48.2-125.3-163.9-56.6-39.6000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 2.79Å; H2-D28 IonicContact CG-OD2 3.48Å; H2-D28 IonicContact ND1-OD1 3.52Å; H2-D28 IonicContact ND1-OD2 2.66Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; S3-D28 PolarHBondContact N-OD1 3.25Å; S3-D28 PolarHBondContact O-N 3.12Å; D28-T30 VanDerWaalsContact C-N 3.34Å
29D95.6Very high98Very high159 Ų15935.9 Ų35.985%0.8519%0.188SC*.THydrogen-bonded Turntrans-92.58.4178.1-62.3-51.9000113.4V27V27-D29 PolarHBondContact O-N 2.81Å
30T96.8Very high98Very high52 Ų5242.4 Ų42.432%0.31923%0.227SC..EExtended strand (participates in β ladder)trans-98.6113-176.7-58.80000111.9Y26 V27 D28 F32 A48Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.33Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 3.32Å; V27-T30 WeakPolarHBondContact O-CB 3.35Å; V27-T30 PolarHBondContact O-N 3.07Å; D28-T30 VanDerWaalsContact C-N 3.34Å; T30-F32 PolarHBondContact O-N 2.73Å; T30-A48 HydrophobicContact CG2-CB 4.31Å
31L98.2Very high98Very high53 Ų5343.3 Ų43.328%0.27724%0.244SC..EExtended strand (participates in β ladder)trans-63.9119170.2176.767.3000109.8V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.68Å; V24-L31 HydrophobicContact CG1-CD1 4.03Å; Y26-L31 HydrophobicContact CD1-CB 4.15Å; Y26-L31 VanDerWaalsContact CD1-N 3.33Å; Y26-L31 HydrophobicContact CD2-CD1 4.29Å; Y26-L31 HydrophobicContact CE1-CB 3.62Å; Y26-L31 HydrophobicContact CE1-CD1 4.44Å; Y26-L31 HydrophobicContact CE2-CB 4.49Å; Y26-L31 HydrophobicContact CE2-CD1 3.78Å; L31-R47 HydrophobicContact CD2-CB 4.16Å; L31-R47 HydrophobicContact CD2-CG 4.17Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.17Å; L31-R47 CarbonylContact O-C 3.53Å
32F98.1Very high97.9Very high0 Ų045 Ų450%026%0.255CS..EExtended strand (participates in β ladder)trans-117.2-23.1-17779.6-84.2000114.4M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.42Å; Y6-F32 HydrophobicContact CE1-CZ 4.16Å; Y6-F32 AromaticContact CZ-CZ 3.89Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; G25-F32 WeakPolarHBondContact O-CD1 3.32Å; G25-F32 PolarHBondContact O-N 2.87Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 2.73Å; F32-R47 PolarHBondContact O-N 3.49Å; F32-A48 HydrophobicContact CB-CB 4.05Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.26Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.05Å; F32-W50 AromaticContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CZ2 4.43Å; F32-W50 AromaticContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CE2-CH2 4.36Å; F32-W50 AromaticContact CG-CH2 3.34Å; F32-W50 HydrophobicContact CG-CH2 3.34Å; F32-W50 AromaticContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.94Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.1Å; F32-I51 HydrophobicContact CE2-CG1 4.46Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; F32-Y170 HydrophobicContact CE2-CD2 4.16Å; F32-Y170 AromaticContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CE2-CE2 3.68Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.13Å; F32-Y170 AromaticContact CZ-CE2 3.69Å; F32-Y170 HydrophobicContact CZ-CE2 3.69Å
33V98.6Very high97.9Very high0 Ų050.6 Ų50.60%027%0.274CS..EExtended strand (participates in β ladder)trans-142.6150.6176.4-74.20000112.9Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.95Å; V24-V33 WeakPolarHBondContact CA-O 3.21Å; G25-V33 PolarHBondContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 3.43Å; V33-K44 HydrophobicContact CB-CD 4.33Å; V33-K44 HydrophobicContact CB-CG 4.34Å; V33-K44 HydrophobicContact CG1-CG 4.45Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.3Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 3.96Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.8Very high97.9Very high67 Ų6750.9 Ų50.925%0.25328%0.275SS..EExtended strand (participates in β ladder)trans-140.4146.1173.6179.4178.8174.491.54.3111.1T23 V24 D36 E45 R47T23-R34 CarbonylContact O-C 3.57Å; T23-R34 WeakPolarHBondContact O-CA 3.46Å; V24-R34 HydrophobicContact CG1-CB 4.25Å; V24-R34 HydrophobicContact CG1-CG 4.04Å; R34-D36 IonicContact CZ-OD2 3.84Å; R34-D36 IonicContact NH2-OD2 3.68Å; R34-D36 PolarHBondContact NH2-OD2 2.81Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 2.77Å; R34-R47 HydrophobicContact CB-CG 3.9Å
35F98.9Very high97.8Very high2 Ų252.5 Ų52.51%0.00928%0.282CS..EExtended strand (participates in β ladder)trans-133.3145.8162.3170.9-81.8000109F21 I22 T23 P42 R43 K44 S66 K67F21-F35 AromaticContact CD1-CD1 3.97Å; F21-F35 HydrophobicContact CD1-CD1 3.97Å; F21-F35 AromaticContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.46Å; T23-F35 HydrophobicContact CG2-CB 3.62Å; T23-F35 HydrophobicContact CG2-CD1 4.31Å; T23-F35 HydrophobicContact CG2-CG 4.31Å; T23-F35 PolarHBondContact N-O 3.02Å; T23-F35 VanDerWaalsContact N-O 3.09Å; T23-F35 PolarHBondContact O-N 2.9Å; F35-P42 HydrophobicContact CE2-CB 3.79Å; F35-P42 HydrophobicContact CZ-CB 3.74Å; F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.38Å; F35-K44 HydrophobicContact CB-CD 3.95Å; F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.45Å; F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.26Å
36D98.8Very high97.8Very high20 Ų2054.9 Ų54.911%0.10730%0.297CS..EExtended strand (participates in β ladder)trans-140.4119.7178.6-161.8-29.7000109.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.32Å; R20-D36 IonicContact CZ-OD2 3.81Å; R20-D36 IonicContact NE-OD1 2.73Å; R20-D36 PolarHBondContact NE-OD1 3.27Å; R20-D36 IonicContact NE-OD2 3.62Å; R20-D36 IonicContact NH2-OD1 3.7Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 2.79Å; R20-D36 PolarHBondContact NH2-OD2 3.45Å; R34-D36 IonicContact CZ-OD2 3.84Å; R34-D36 IonicContact NH2-OD2 3.68Å; R34-D36 PolarHBondContact NH2-OD2 2.81Å; D36-D38 PolarHBondContact O-N 2.9Å; D36-D38 PolarHBondContact OD1-N 3.24Å; D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.22Å; D36-A39 PolarHBondContact O-N 3.24Å
37S98.4Very high97.8Very high28 Ų2857.1 Ų57.120%0.19631%0.305CS..THydrogen-bonded Turntrans-67-20.8-178.366.80000113.5R20 F21 A39 P42R20-S37 WeakPolarHBondContact CA-OG 3.25Å; F21-S37 PolarHBondContact N-OG 3.48Å; F21-S37 PolarHBondContact O-N 3.29Å; F21-S37 PolarHBondContact O-OG 3.3Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-P42 WeakPolarHBondContact O-CG 3.07Å
38D97.5Very high97.6Very high80 Ų8057.4 Ų57.443%0.42831%0.307SS..THydrogen-bonded Turntrans-87.8-3.8-179.4-75.812.3000112.7R13 R20 D36R13-D38 IonicContact CZ-OD2 2.81Å; R13-D38 IonicContact NH1-OD1 3.74Å; R13-D38 IonicContact NH1-OD2 2.77Å; R13-D38 PolarHBondContact NH1-OD2 2.92Å; R13-D38 IonicContact NH2-OD2 3.8Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.64Å; D36-D38 PolarHBondContact O-N 2.9Å; D36-D38 PolarHBondContact OD1-N 3.24Å
39A97.2Very high97.5Very high39 Ų3958.9 Ų58.932%0.32232%0.319SS..SBendtrans-63.1149.3175.800000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.22Å; D36-A39 PolarHBondContact O-N 3.24Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 2.9Å; A39-P42 WeakPolarHBondContact O-CD 3.44Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.42Å
40T96.4Very high97.5Very high157 Ų15752 Ų5296%0.96328%0.281SS*.SBendtrans-58.3-32.6177.4-50.60000112.4
41S96.8Very high97.4Very high84 Ų8449.5 Ų49.559%0.58727%0.266SS*.SBendtrans-131.987.5172-170.40000109.1A39 R43A39-S41 PolarHBondContact O-N 2.9Å; S41-R43 PolarHBondContact O-N 2.9Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97.6Very high97.3Very high37 Ų3753 Ų5324%0.2428%0.281CS..  trans-64.2113.1-175.5-23.735000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.79Å; F35-P42 HydrophobicContact CZ-CB 3.74Å; S37-P42 WeakPolarHBondContact O-CG 3.07Å; A39-P42 WeakPolarHBondContact O-CD 3.44Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.42Å; P42-K67 WeakPolarHBondContact O-CE 3.32Å
43R98.3Very high97.1Very high143 Ų14358.5 Ų58.554%0.5431%0.306SS..  trans-143.6159.3176.964.7-176.4174.8-176.3-0.8111.2F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.38Å; S41-R43 PolarHBondContact O-N 2.9Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 3.84Å; R43-E45 IonicContact NE-OE1 3.99Å; R43-T63 HydrophobicContact CB-CG2 4.19Å
44K98.6Very high97Very high8 Ų859 Ų594%0.03531%0.309CS..  trans-73.9127.2169.4-163.776.7155.5-176.70107.4V33 F35 W59 E62 T63V33-K44 HydrophobicContact CB-CD 4.33Å; V33-K44 HydrophobicContact CB-CG 4.34Å; V33-K44 HydrophobicContact CG1-CG 4.45Å; F35-K44 HydrophobicContact CB-CD 3.95Å; K44-W59 HydrophobicContact CB-CE3 4.25Å; K44-W59 HydrophobicContact CG-CE3 4.33Å; K44-W59 HydrophobicContact CG-CZ3 4.15Å; K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CD-CB 4.45Å; K44-E62 HydrophobicContact CG-CB 3.82Å; K44-T63 PolarHBondContact N-OG1 3.41Å
45E98.3Very high96.9Very high56 Ų5657.2 Ų57.226%0.26231%0.311SS..EExtended strand (participates in β ladder)trans-119.3140.9-173.2-63.5-177.6146.400111V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.3Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 2.77Å; R43-E45 HydrophobicContact CG-CG 3.84Å; R43-E45 IonicContact NE-OE1 3.99Å; E45-R47 IonicContact OE2-CZ 2.75Å; E45-R47 IonicContact OE2-NH2 3.83Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å
46P98.1Very high96.8Very high49 Ų4961.1 Ų61.132%0.31834%0.337SS..EExtended strand (participates in β ladder)trans-66.6145.4172.230.7-36.1000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.54Å; P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 3.97Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å
47R98Very high96.8Very high122 Ų12267 Ų6746%0.4636%0.364SS..  trans-130.9-1.1174.6-60.8-64.8170.6172.6-3.3113.1L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.16Å; L31-R47 HydrophobicContact CD2-CG 4.17Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.17Å; L31-R47 CarbonylContact O-C 3.53Å; F32-R47 PolarHBondContact O-N 3.49Å; R34-R47 HydrophobicContact CB-CG 3.9Å; E45-R47 IonicContact OE2-CZ 2.75Å; E45-R47 IonicContact OE2-NH2 3.83Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å
48A95.4Very high96.7Very high5 Ų566.4 Ų66.44%0.04136%0.357CS..SBendtrans-134.7145.5171.400000110.2T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.31Å; F32-A48 HydrophobicContact CB-CB 4.05Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 3.29Å; A48-I51 VanDerWaalsContact O-CG2 3.29Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.88Å
49P94.5Very high96.8Very high76 Ų7664.5 Ų64.549%0.49434%0.344SS..G310 helixtrans-61.1-32.4-176.3-26.435.1000114.4I51 E52P49-I51 VanDerWaalsContact C-N 3.28Å; P49-I51 PolarHBondContact O-N 3.42Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.38Å
50W93.9Very high96.8Very high13 Ų1368 Ų685%0.04936%0.357CS..G310 helixtrans-73-15.6-175.454.3-107.1000113.9V27 F32 A48 Q53 Y170 N173V27-W50 HydrophobicContact CB-CH2 4.29Å; V27-W50 HydrophobicContact CB-CZ2 4.26Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.29Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.26Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.05Å; F32-W50 AromaticContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CZ2 4.43Å; F32-W50 AromaticContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CE2-CH2 4.36Å; F32-W50 AromaticContact CG-CH2 3.34Å; F32-W50 HydrophobicContact CG-CH2 3.34Å; F32-W50 AromaticContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ2 3.9Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 3.29Å; W50-Q53 WeakPolarHBondContact O-CG 3.48Å; W50-Y170 HydrophobicContact CH2-CG 4.09Å; W50-Y170 AromaticContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.65Å; W50-Y170 HydrophobicContact CZ3-CG 3.65Å; W50-N173 HydrophobicContact CB-CB 4.46Å; W50-N173 HydrophobicContact CE3-CB 4.5Å
51I96.4Very high96.9Very high0 Ų065.5 Ų65.50%033%0.33CS..G310 helixtrans-86.1-18.7174.3-162.672.2000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.94Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.1Å; F32-I51 HydrophobicContact CE2-CG1 4.46Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; A48-I51 VanDerWaalsContact O-CG2 3.29Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.88Å; P49-I51 VanDerWaalsContact C-N 3.28Å; P49-I51 PolarHBondContact O-N 3.42Å; I51-Q53 PolarHBondContact O-N 3.45Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.15Å; I51-E54 WeakPolarHBondContact O-CB 3.49Å; I51-E54 WeakPolarHBondContact O-CG 3.27Å; I51-E54 PolarHBondContact O-N 2.9Å; I51-Y58 HydrophobicContact CD1-CE1 4.3Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.38Å; I51-W59 HydrophobicContact CB-CZ2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 3.92Å; I51-W59 HydrophobicContact CG2-CH2 3.77Å; I51-W59 HydrophobicContact CG2-CZ2 4.09Å; I51-W59 WeakPolarHBondContact O-CZ2 3.45Å; I51-Y170 HydrophobicContact CD1-CD1 3.65Å; I51-Y170 HydrophobicContact CD1-CE1 3.25Å
52E94.4Very high97Very high127 Ų12762.5 Ų62.559%0.59331%0.307SS*.THydrogen-bonded Turntrans-63.9-19.4-178.1-64.4179.4-168.300113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.38Å; E52-E54 PolarHBondContact O-N 3.05Å
53Q93.8Very high97.1Very high115 Ų11561.4 Ų61.454%0.53730%0.299SS..THydrogen-bonded Turntrans-73.8-12.7174.872.7-172.145.300113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.48Å; I51-Q53 PolarHBondContact O-N 3.45Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 PolarHBondContact NE2-OD1 3.13Å
54E96.4Very high97.1Very high12 Ų1260 Ų606%0.05630%0.299CS..SBendtrans-66.4138174-65.2-60.6161.500110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.15Å; I51-E54 WeakPolarHBondContact O-CB 3.49Å; I51-E54 WeakPolarHBondContact O-CG 3.27Å; I51-E54 PolarHBondContact O-N 2.9Å; E52-E54 PolarHBondContact O-N 3.05Å; E54-Y58 HydrophobicContact CB-CD1 3.63Å; E54-Y58 HydrophobicContact CB-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4.1Å; E54-Y58 HydrophobicContact CG-CD2 4.46Å; E54-Y58 HydrophobicContact CG-CE1 4.29Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 3.01Å; E54-R169 IonicContact OE1-CZ 2.81Å; E54-R169 IonicContact OE1-NE 3.65Å; E54-R169 PolarHBondContact OE1-NE 2.96Å; E54-R169 IonicContact OE1-NH2 2.68Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 3.72Å; E54-R169 IonicContact OE2-NE 3.66Å; E54-R169 PolarHBondContact OE2-NE 3.23Å; E54-R169 IonicContact OE2-NH2 3.69Å; E54-R169 PolarHBondContact OE2-NH2 3.09Å; E54-N173 PolarHBondContact OE1-ND2 3.42Å; E54-N173 VanDerWaalsContact OE1-ND2 3.1Å
55G96.8Very high97.1Very high28 Ų2863 Ų6329%0.28932%0.315SS..  trans-69166.9-175.800000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 3.1Å; G55-Y58 WeakPolarHBondContact O-CB 3.45Å; G55-Y58 PolarHBondContact O-N 2.77Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.98Å
56P97.5Very high97.1Very high85 Ų8560.4 Ų60.455%0.55230%0.303SS*.Hα-helixtrans-57.4-33.4-179.623.3-32.5000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.3Å; P56-W59 PolarHBondContact O-N 2.79Å; P56-W59 VanDerWaalsContact O-N 3.15Å; P56-D60 PolarHBondContact O-N 3.43Å
57E98Very high97.1Very high144 Ų14462.6 Ų62.667%0.67331%0.307SS*.Hα-helixtrans-62.4-35.5179.2-60.677.9-171.200112.3G55 R61G55-E57 PolarHBondContact O-N 3.1Å; E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.13Å; E57-R61 PolarHBondContact O-N 2.76Å
58Y97.8Very high97.1Very high14 Ų1460.2 Ų60.26%0.05531%0.306CS..Hα-helixtrans-63.5-50.7174170.5-92000110.2I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.3Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.63Å; E54-Y58 HydrophobicContact CB-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4.1Å; E54-Y58 HydrophobicContact CG-CD2 4.46Å; E54-Y58 HydrophobicContact CG-CE1 4.29Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.45Å; G55-Y58 PolarHBondContact O-N 2.77Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.3Å; Y58-D60 PolarHBondContact O-N 2.79Å; Y58-R61 PolarHBondContact O-N 2.66Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.86Å; Y58-E62 HydrophobicContact CG-CG 4.41Å; Y58-E62 WeakPolarHBondContact O-CB 3.06Å; Y58-E62 WeakPolarHBondContact O-CG 3.03Å; Y58-E62 PolarHBondContact O-N 3.37Å; Y58-W166 AromaticContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CZ2 4.22Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.34Å; Y58-W166 AromaticContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CZ2 4.38Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.28Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 3.43Å
59W98.4Very high97.2Very high40 Ų4061.4 Ų61.415%0.15231%0.312CS..Hα-helixtrans-64.6-39.3-177.2-65.5112.2000112.8V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 3.96Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; K44-W59 HydrophobicContact CB-CE3 4.25Å; K44-W59 HydrophobicContact CG-CE3 4.33Å; K44-W59 HydrophobicContact CG-CZ3 4.15Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 3.97Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å; I51-W59 HydrophobicContact CB-CH2 4.38Å; I51-W59 HydrophobicContact CB-CZ2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 3.92Å; I51-W59 HydrophobicContact CG2-CH2 3.77Å; I51-W59 HydrophobicContact CG2-CZ2 4.09Å; I51-W59 WeakPolarHBondContact O-CZ2 3.45Å; E54-W59 PolarHBondContact O-NE1 3.01Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.98Å; P56-W59 PolarHBondContact O-N 2.79Å; P56-W59 VanDerWaalsContact O-N 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.03Å; W59-T63 PolarHBondContact O-OG1 3.22Å
60D98.4Very high97.4Very high114 Ų11458.5 Ų58.561%0.6129%0.293SS*.Hα-helixtrans-65.1-45.6175.9-75.9-18.2000111.1P56 Y58 T63 Q64P56-D60 PolarHBondContact O-N 3.43Å; Y58-D60 PolarHBondContact O-N 2.79Å; D60-T63 PolarHBondContact O-N 2.8Å; D60-Q64 WeakPolarHBondContact O-CB 3.39Å; D60-Q64 PolarHBondContact O-N 2.84Å
61R98.3Very high97.6Very high104 Ų10461.9 Ų61.939%0.39231%0.309SS..Hα-helixtrans-61.6-51177.2-169.6-172.176.9177.13.4111.7E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.13Å; E57-R61 PolarHBondContact O-N 2.76Å; Y58-R61 PolarHBondContact O-N 2.66Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 2.63Å; R61-Q64 PolarHBondContact O-N 2.71Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 4.04Å; R61-I65 WeakPolarHBondContact O-CG1 3.07Å; R61-I65 PolarHBondContact O-N 3.35Å
62E98.4Very high97.7Very high20 Ų2064.8 Ų64.89%0.09333%0.327CS..Hα-helixtrans-66-33.1-178.7-67.3-54.3129.200112.3K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CD-CB 4.45Å; K44-E62 HydrophobicContact CG-CB 3.82Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.86Å; Y58-E62 HydrophobicContact CG-CG 4.41Å; Y58-E62 WeakPolarHBondContact O-CB 3.06Å; Y58-E62 WeakPolarHBondContact O-CG 3.03Å; Y58-E62 PolarHBondContact O-N 3.37Å; E62-S66 WeakPolarHBondContact O-CB 3.46Å; E62-S66 PolarHBondContact O-N 3.05Å; E62-S66 PolarHBondContact O-OG 3.08Å
63T98.7Very high97.9Very high14 Ų1459 Ų599%0.08630%0.3CS..Hα-helixtrans-64.1-47171.5-66.80000110.9R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.19Å; K44-T63 PolarHBondContact N-OG1 3.41Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.03Å; W59-T63 PolarHBondContact O-OG1 3.22Å; D60-T63 PolarHBondContact O-N 2.8Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 2.63Å; T63-S66 PolarHBondContact O-N 2.7Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.26Å; T63-K67 PolarHBondContact O-N 2.83Å
64Q98.6Very high98.1Very high113 Ų11355.9 Ų55.953%0.52828%0.283SS..Hα-helixtrans-64.7-42179.9-172.158.921.400111.8D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.39Å; D60-Q64 PolarHBondContact O-N 2.84Å; R61-Q64 PolarHBondContact O-N 2.71Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 3.17Å; Q64-K67 PolarHBondContact O-N 3.02Å; Q64-T68 PolarHBondContact O-N 3.33Å; Q64-T68 PolarHBondContact O-OG1 3.41Å
65I98.2Very high98.1Very high72 Ų7260.8 Ų60.837%0.36931%0.306SS..Hα-helixtrans-57.7-44.2173-69.9167000110.7R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.04Å; R61-I65 WeakPolarHBondContact O-CG1 3.07Å; R61-I65 PolarHBondContact O-N 3.35Å; I65-K67 PolarHBondContact O-N 2.04Å; I65-T68 PolarHBondContact O-N 2.8Å; I65-N69 WeakPolarHBondContact O-CB 3.4Å; I65-N69 PolarHBondContact O-N 3.28Å; I65-N69 PolarHBondContact O-ND2 3.05Å
66S98.6Very high98.2Very high2 Ų261.2 Ų61.21%0.01431%0.305CS..Hα-helixtrans-65.8-36.7179.1-58.40000112.6F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.45Å; E62-S66 WeakPolarHBondContact O-CB 3.46Å; E62-S66 PolarHBondContact O-N 3.05Å; E62-S66 PolarHBondContact O-OG 3.08Å; T63-S66 PolarHBondContact O-N 2.7Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 3.17Å; S66-N69 PolarHBondContact O-N 3.07Å; S66-T70 PolarHBondContact O-N 2.88Å; S66-T70 PolarHBondContact O-OG1 3.03Å
67K98.3Very high98.2Very high94 Ų9457.6 Ų57.641%0.40928%0.281SS..Hα-helixtrans-66.5-43.4173.6-73.1176.4178.6175.40112.1F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.26Å; P42-K67 WeakPolarHBondContact O-CE 3.32Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.26Å; T63-K67 PolarHBondContact O-N 2.83Å; Q64-K67 PolarHBondContact O-N 3.02Å; I65-K67 PolarHBondContact O-N 2.04Å; K67-T70 WeakPolarHBondContact O-CB 3.31Å; K67-T70 PolarHBondContact O-N 3.38Å; K67-Q71 PolarHBondContact O-N 2.98Å
68T98.4Very high98.2Very high72 Ų7257.1 Ų57.144%0.44227%0.273SS..Hα-helixtrans-60.2-47.3173.7-60.70000110.8Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.33Å; Q64-T68 PolarHBondContact O-OG1 3.41Å; I65-T68 PolarHBondContact O-N 2.8Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.46Å; T68-Q71 WeakPolarHBondContact O-CB 3.37Å; T68-Q71 PolarHBondContact O-N 3.44Å; T68-T72 PolarHBondContact O-N 2.83Å; T68-T72 PolarHBondContact O-OG1 2.86Å
69N98.3Very high98.2Very high30 Ų3060.5 Ų60.516%0.1629%0.292CS..Hα-helixtrans-58.8-36.4176.5-77.1-36.7000112.4F21 I65 S66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 3.9Å; F21-N69 HydrophobicContact CE2-CB 4.29Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; I65-N69 WeakPolarHBondContact O-CB 3.4Å; I65-N69 PolarHBondContact O-N 3.28Å; I65-N69 PolarHBondContact O-ND2 3.05Å; S66-N69 PolarHBondContact O-N 3.07Å; N69-Q71 PolarHBondContact O-N 2.98Å; N69-T72 PolarHBondContact O-N 2.87Å; N69-Y73 HydrophobicContact CB-CD2 4.41Å; N69-Y73 WeakPolarHBondContact O-CB 3.43Å; N69-Y73 WeakPolarHBondContact O-CD2 3.36Å; N69-Y73 PolarHBondContact O-N 2.85Å
70T98.4Very high98.1Very high15 Ų1558.9 Ų58.99%0.09229%0.286CS..Hα-helixtrans-56.6-39.9175.2-58.20000111.6F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.14Å; S66-T70 PolarHBondContact O-N 2.88Å; S66-T70 PolarHBondContact O-OG1 3.03Å; K67-T70 WeakPolarHBondContact O-CB 3.31Å; K67-T70 PolarHBondContact O-N 3.38Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.46Å; T70-R74 PolarHBondContact O-N 2.83Å
71Q98Very high98.1Very high84 Ų8456.7 Ų56.739%0.39327%0.27SS..Hα-helixtrans-72.2-46.7176.4-54.8-51.7-56.500111.6K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.98Å; T68-Q71 WeakPolarHBondContact O-CB 3.37Å; T68-Q71 PolarHBondContact O-N 3.44Å; N69-Q71 PolarHBondContact O-N 2.98Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 3Å; Q71-R74 VanDerWaalsContact NE2-NH2 3.16Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.09Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; Q71-E75 PolarHBondContact O-N 3.36Å; Q71-E75 VanDerWaalsContact O-N 3.1Å
72T98.1Very high98Very high62 Ų6253.8 Ų53.838%0.3827%0.271SS..Hα-helixtrans-58-41.7179.2-55.60000112.4T68 N69 E75 S76T68-T72 PolarHBondContact O-N 2.83Å; T68-T72 PolarHBondContact O-OG1 2.86Å; N69-T72 PolarHBondContact O-N 2.87Å; T72-E75 PolarHBondContact O-N 3.01Å; T72-S76 WeakPolarHBondContact O-CB 3.28Å; T72-S76 PolarHBondContact O-N 2.89Å; T72-S76 PolarHBondContact O-OG 3.29Å
73Y98.2Very high98Very high6 Ų655.3 Ų55.32%0.02428%0.277CS..Hα-helixtrans-73.1-31.5179.5-84.1-106.4000112.6H8 A10 F21 N69 Q71 S76 L77 L94 R96H8-Y73 HydrophobicContact CB-CE1 4.04Å; H8-Y73 AromaticContact ND1-CE2 3.74Å; H8-Y73 AromaticContact ND1-CZ 3.66Å; H8-Y73 PolarHBondContact ND1-OH 3.01Å; A10-Y73 HydrophobicContact CB-CD1 3.62Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; F21-Y73 HydrophobicContact CD2-CD1 4.38Å; F21-Y73 HydrophobicContact CD2-CD2 4.2Å; F21-Y73 AromaticContact CD2-CG 3.96Å; F21-Y73 HydrophobicContact CD2-CG 3.96Å; F21-Y73 HydrophobicContact CE2-CD1 4.15Å; F21-Y73 AromaticContact CE2-CD2 3.66Å; F21-Y73 HydrophobicContact CE2-CD2 3.66Å; F21-Y73 HydrophobicContact CE2-CE1 4.35Å; F21-Y73 AromaticContact CE2-CE2 3.89Å; F21-Y73 HydrophobicContact CE2-CE2 3.89Å; F21-Y73 AromaticContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CE2-CG 3.79Å; F21-Y73 HydrophobicContact CZ-CD2 4.47Å; F21-Y73 HydrophobicContact CZ-CE2 4.5Å; N69-Y73 HydrophobicContact CB-CD2 4.41Å; N69-Y73 WeakPolarHBondContact O-CB 3.43Å; N69-Y73 WeakPolarHBondContact O-CD2 3.36Å; N69-Y73 PolarHBondContact O-N 2.85Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 3Å; Y73-S76 PolarHBondContact O-N 3.01Å; Y73-L77 WeakPolarHBondContact O-CB 3.23Å; Y73-L77 WeakPolarHBondContact O-CG 3.34Å; Y73-L77 PolarHBondContact O-N 3.44Å; Y73-L94 HydrophobicContact CD1-CB 4.5Å; Y73-L94 HydrophobicContact CD1-CD2 3.73Å; Y73-L94 HydrophobicContact CD1-CG 4Å; Y73-L94 HydrophobicContact CE1-CD2 4.06Å; Y73-L94 HydrophobicContact CE1-CG 4.08Å; Y73-R96 HydrophobicContact CE1-CB 4.43Å; Y73-R96 WeakPolarHBondContact OH-CB 3.1Å; Y73-R96 WeakPolarHBondContact OH-CD 3.43Å
74R97.9Very high98Very high48 Ų4858 Ų5818%0.18129%0.286CS..Hα-helixtrans-60.2-47.4171.2178.1-166.4-57.3169.11.5111.1E18 P19 T70 Q71 L77 R78E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-CZ 3.95Å; E18-R74 IonicContact OE2-NE 3.6Å; E18-R74 PolarHBondContact OE2-NE 3.39Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.1Å; T70-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact NE2-NH2 3.16Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.09Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; R74-L77 PolarHBondContact O-N 3.33Å; R74-R78 WeakPolarHBondContact O-CG 3.28Å; R74-R78 PolarHBondContact O-N 2.79Å
75E97.7Very high97.9Very high115 Ų11559.9 Ų59.954%0.53730%0.299SS..Hα-helixtrans-65.4-41.3176.2-68.9177.3-178.600111.7Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.36Å; Q71-E75 VanDerWaalsContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 3.01Å; E75-L77 VanDerWaalsContact C-N 3.33Å; E75-L77 PolarHBondContact O-N 3.11Å; E75-R78 WeakPolarHBondContact O-CB 3.48Å; E75-R78 PolarHBondContact O-N 2.68Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.26Å; E75-N79 PolarHBondContact O-ND2 2.91Å
76S98.1Very high97.9Very high37 Ų3759.3 Ų59.326%0.25930%0.295SS..Hα-helixtrans-60.1-42.6177.1-59.20000111.8T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.28Å; T72-S76 PolarHBondContact O-N 2.89Å; T72-S76 PolarHBondContact O-OG 3.29Å; Y73-S76 PolarHBondContact O-N 3.01Å; S76-R78 VanDerWaalsContact C-N 3.33Å; S76-R78 PolarHBondContact O-N 2.81Å; S76-N79 PolarHBondContact O-N 2.9Å; S76-L80 WeakPolarHBondContact O-CB 3.38Å; S76-L80 VanDerWaalsContact O-CG 3.29Å; S76-L80 WeakPolarHBondContact O-CG 3.5Å; S76-L80 PolarHBondContact O-N 3.21Å
77L98.3Very high97.7Very high9 Ų962.9 Ų62.95%0.04732%0.32CS..Hα-helixtrans-61-39.4174.5-77167.5000112.3A10 P19 Y73 R74 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.85Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.91Å; Y73-L77 WeakPolarHBondContact O-CB 3.23Å; Y73-L77 WeakPolarHBondContact O-CG 3.34Å; Y73-L77 PolarHBondContact O-N 3.44Å; R74-L77 PolarHBondContact O-N 3.33Å; E75-L77 VanDerWaalsContact C-N 3.33Å; E75-L77 PolarHBondContact O-N 3.11Å; L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 3.27Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.36Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.22Å; L77-Y117 HydrophobicContact CD2-CE2 4.06Å
78R96.8Very high97.4Very high134 Ų13465 Ų6551%0.50633%0.332SS..Hα-helixtrans-65-43.4175.7-68.2174.8-175.1169.60.7111.6E18 R74 E75 S76 G82E18-R78 IonicContact OE1-NH2 3.81Å; E18-R78 IonicContact OE2-NH2 3.3Å; R74-R78 WeakPolarHBondContact O-CG 3.28Å; R74-R78 PolarHBondContact O-N 2.79Å; E75-R78 WeakPolarHBondContact O-CB 3.48Å; E75-R78 PolarHBondContact O-N 2.68Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.33Å; S76-R78 PolarHBondContact O-N 2.81Å; R78-G82 PolarHBondContact O-N 3.12Å
79N97.5Very high97.1Very high86 Ų8665.7 Ų65.746%0.4635%0.345SS..Hα-helixtrans-64.6-47.1178.2-70.3-24.8000111.9E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.26Å; E75-N79 PolarHBondContact O-ND2 2.91Å; S76-N79 PolarHBondContact O-N 2.9Å; N79-R81 PolarHBondContact O-N 2.91Å; N79-G82 WeakPolarHBondContact O-CA 3.23Å; N79-G82 PolarHBondContact O-N 2.9Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.42Å; N79-Y83 PolarHBondContact O-N 3.2Å
80L98.1Very high96.8Very high6 Ų665.2 Ų65.23%0.03135%0.347CS..Hα-helixtrans-60.6-45.7179.3-72.6171.9000111.5S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.38Å; S76-L80 VanDerWaalsContact O-CG 3.29Å; S76-L80 WeakPolarHBondContact O-CG 3.5Å; S76-L80 PolarHBondContact O-N 3.21Å; L80-G82 PolarHBondContact O-N 3.15Å; L80-Y83 HydrophobicContact CD2-CD2 4.23Å; L80-Y83 PolarHBondContact O-N 3.19Å; L80-Y84 HydrophobicContact CD2-CE2 4.36Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 2.93Å; L80-L94 HydrophobicContact CD1-CB 4.36Å; L80-L94 HydrophobicContact CD1-CD1 3.64Å; L80-L94 HydrophobicContact CD1-CD2 3.86Å; L80-L94 HydrophobicContact CD1-CG 4.16Å; L80-Y117 HydrophobicContact CB-CD1 4.42Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CD1-CD2 3.54Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.97Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y117 HydrophobicContact CG-CE2 4.49Å; L80-Y122 HydrophobicContact CD2-CD1 4.35Å; L80-Y122 HydrophobicContact CD2-CD2 4.23Å; L80-Y122 HydrophobicContact CD2-CE1 3.73Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å
81R97.2Very high96.7Very high68 Ų6868.5 Ų68.526%0.25737%0.37SS..Hα-helixtrans-53.4-42173.9-172.5-172.167.2164.611.8111.7L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 3.27Å; L77-R81 VanDerWaalsContact O-N 3.08Å; N79-R81 PolarHBondContact O-N 2.91Å; R81-N85 PolarHBondContact O-N 3.44Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.35Å; R81-Q86 PolarHBondContact O-N 2.89Å; R81-E88 IonicContact CZ-OE1 3.46Å; R81-E88 VanDerWaalsContact NH1-CB 3.32Å; R81-E88 VanDerWaalsContact NH1-CD 3.33Å; R81-E88 IonicContact NH1-OE1 3.99Å; R81-E88 PolarHBondContact NH1-OE1 3.07Å; R81-E88 IonicContact NH2-OE1 2.77Å; R81-E88 PolarHBondContact NH2-OE1 2.73Å
82G97.4Very high96.7Very high42 Ų4265.2 Ų65.243%0.43336%0.355SS..Hα-helixtrans-65.6-45.4175.300000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.12Å; N79-G82 WeakPolarHBondContact O-CA 3.23Å; N79-G82 PolarHBondContact O-N 2.9Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 3.15Å; G82-Y84 PolarHBondContact O-N 3.14Å; G82-N85 PolarHBondContact O-N 3.44Å; G82-N85 VanDerWaalsContact O-N 3.1Å; G82-N85 PolarHBondContact O-OD1 3.49Å
83Y98Very high96.8Very high53 Ų5364.1 Ų64.121%0.20835%0.348CS..Hα-helixtrans-60.8-34.7178.7-63.3-15.3000112.9N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.42Å; N79-Y83 PolarHBondContact O-N 3.2Å; L80-Y83 HydrophobicContact CD2-CD2 4.23Å; L80-Y83 PolarHBondContact O-N 3.19Å; Y83-I141 HydrophobicContact CD1-CD1 4.1Å; Y83-I141 HydrophobicContact CD1-CG2 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 3.89Å; Y83-I141 HydrophobicContact CE2-CB 4.36Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; Y83-K145 PolarHBondContact OH-NZ 3.23Å
84Y97.9Very high96.8Very high70 Ų7064 Ų6428%0.27535%0.348SS..THydrogen-bonded Turntrans-934178.1-70-74.8000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.36Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.39Å; L80-Y84 PolarHBondContact O-N 2.93Å; G82-Y84 PolarHBondContact O-N 3.14Å; Y84-Q86 PolarHBondContact O-N 2.79Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.5Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.25Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.25Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.16Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.84Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; Y84-A138 HydrophobicContact CD1-CB 4.07Å; Y84-A138 HydrophobicContact CD2-CB 4.36Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 HydrophobicContact CG-CB 4.44Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N96.9Very high96.8Very high152 Ų15265.4 Ų65.481%0.81336%0.356SS*.THydrogen-bonded Turntrans50.939.5-176.9-59.5-54.3000113.5R81 G82R81-N85 PolarHBondContact O-N 3.44Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 3.44Å; G82-N85 VanDerWaalsContact O-N 3.1Å; G82-N85 PolarHBondContact O-OD1 3.49Å
86Q97.1Very high96.9Very high61 Ų6161.3 Ų61.329%0.28534%0.336SS..  trans-86.7151.2-176.3-70.7167.3-30.800112R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.35Å; R81-Q86 PolarHBondContact O-N 2.89Å; Y84-Q86 PolarHBondContact O-N 2.79Å; Q86-H92 PolarHBondContact NE2-CE1 3.27Å; Q86-H92 PolarHBondContact OE1-CE1 3.46Å; Q86-H92 PolarHBondContact OE1-ND1 2.89Å; Q86-Y117 PolarHBondContact OE1-OH 3.16Å
87S95.1Very high96.9Very high77 Ų7760.3 Ų60.354%0.53833%0.327SS..  trans-69.1156.5-17976.70000113.1A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.84Å; S87-G90 PolarHBondContact O-N 2.94Å
88E91.5Very high96.9Very high139 Ų13961.1 Ų61.165%0.6533%0.33SS*.THydrogen-bonded Turntrans-70.2-21.3176.5-50.5-144.8116.400114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.16Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.19Å; R81-E88 IonicContact CZ-OE1 3.46Å; R81-E88 VanDerWaalsContact NH1-CB 3.32Å; R81-E88 VanDerWaalsContact NH1-CD 3.33Å; R81-E88 IonicContact NH1-OE1 3.99Å; R81-E88 PolarHBondContact NH1-OE1 3.07Å; R81-E88 IonicContact NH2-OE1 2.77Å; R81-E88 PolarHBondContact NH2-OE1 2.73Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.84Å
89A92Very high97Very high86 Ų8654.7 Ų54.771%0.71131%0.306SS*.THydrogen-bonded Turntrans-78.2-12-179.600000113.1S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.84Å
90G92.8Very high97.1Very high20 Ų2050.6 Ų50.621%0.20628%0.284CS..  trans-75.1133.3-179.400000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.1Å; S87-G90 PolarHBondContact O-N 2.94Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.84Å; G90-H92 PolarHBondContact O-CD2 2.87Å
91S96.5Very high97.1Very high83 Ų8351.9 Ų51.958%0.5829%0.291SS*.  trans-84.4129.2166.1-174.20000108.9S12S12-S91 PolarHBondContact O-OG 2.85Å
92H98.3Very high97.2Very high16 Ų1648.7 Ų48.77%0.07428%0.279CS..  trans-132150.4-174.6-63-72.9000111.1M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.57Å; M11-H92 WeakPolarHBondContact CA-O 3.49Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 3.1Å; S12-H92 PolarHBondContact OG-O 2.83Å; L77-H92 HydrophobicContact CD2-CB 4.36Å; Q86-H92 PolarHBondContact NE2-CE1 3.27Å; Q86-H92 PolarHBondContact OE1-CE1 3.46Å; Q86-H92 PolarHBondContact OE1-ND1 2.89Å; G90-H92 PolarHBondContact O-CD2 2.87Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.44Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 3.3Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 3.58Å; H92-D118 IonicContact CG-OD1 3.22Å; H92-D118 IonicContact CG-OD2 2.89Å; H92-D118 IonicContact ND1-OD1 3.47Å; H92-D118 IonicContact ND1-OD2 3.26Å; H92-D118 PolarHBondContact ND1-OD2 3.06Å
93T98.6Very high97.2Very high39 Ų3946.9 Ų46.924%0.23926%0.26CS..EExtended strand (participates in β ladder)trans-126.4125.5-177.4-57.10000110.8T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.98Å; A10-T93 CarbonylContact O-C 3.56Å; A10-T93 WeakPolarHBondContact O-CA 3.37Å; M11-T93 HydrophobicContact CG-CG2 3.99Å; T93-Q95 HydrophobicContact CG2-CG 3.93Å; T93-Y117 WeakPolarHBondContact O-CA 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.26Å; T93-D118 PolarHBondContact N-OD1 2.92Å; T93-D118 PolarHBondContact O-N 2.94Å
94L98.8Very high97Very high3 Ų350.2 Ų50.22%0.01629%0.288CS..EExtended strand (participates in β ladder)trans-110.3125.8171.217660.2000108.9A10 Y73 L77 L80 Y115 A116 Y117A10-L94 PolarHBondContact N-O 3.05Å; A10-L94 PolarHBondContact O-N 3.09Å; Y73-L94 HydrophobicContact CD1-CB 4.5Å; Y73-L94 HydrophobicContact CD1-CD2 3.73Å; Y73-L94 HydrophobicContact CD1-CG 4Å; Y73-L94 HydrophobicContact CE1-CD2 4.06Å; Y73-L94 HydrophobicContact CE1-CG 4.08Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.22Å; L80-L94 HydrophobicContact CD1-CB 4.36Å; L80-L94 HydrophobicContact CD1-CD1 3.64Å; L80-L94 HydrophobicContact CD1-CD2 3.86Å; L80-L94 HydrophobicContact CD1-CG 4.16Å; L94-Y115 HydrophobicContact CD1-CD1 4.02Å; L94-A116 WeakPolarHBondContact CD1-O 3.35Å; L94-Y117 HydrophobicContact CB-CD2 4.39Å
95Q98.8Very high96.8Very high77 Ų7751.2 Ų51.236%0.3630%0.298SS..EExtended strand (participates in β ladder)trans-119.4149.1178.1-63175.7-75.700110.4H8 T9 T93 Y115 A116H8-Q95 VanDerWaalsContact O-CA 3.26Å; H8-Q95 WeakPolarHBondContact O-CA 3.31Å; T9-Q95 HydrophobicContact CG2-CG 4.18Å; T93-Q95 HydrophobicContact CG2-CG 3.93Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.33Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 3.43Å
96R98.8Very high96.7Very high30 Ų3044.6 Ų44.611%0.11327%0.266CS..EExtended strand (participates in β ladder)trans-136136.2169.4-175.7-165.6179.8-155.3-1.4109.5F7 H8 Y73 Y98 N113 Q114 Y115F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.43Å; H8-R96 HydrophobicContact CB-CB 4.18Å; H8-R96 PolarHBondContact N-O 2.86Å; H8-R96 PolarHBondContact O-N 3.38Å; Y73-R96 HydrophobicContact CE1-CB 4.43Å; Y73-R96 WeakPolarHBondContact OH-CB 3.1Å; Y73-R96 WeakPolarHBondContact OH-CD 3.43Å; R96-Y98 HydrophobicContact CG-CD1 4.19Å; R96-N113 PolarHBondContact NE-OD1 2.89Å; R96-N113 VanDerWaalsContact NE-OD1 3.1Å; R96-N113 PolarHBondContact NH2-ND2 3.34Å; R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.24Å; R96-Q114 WeakPolarHBondContact CA-O 3.34Å; R96-Y115 HydrophobicContact CB-CD1 3.81Å; R96-Y115 HydrophobicContact CB-CE1 3.74Å; R96-Y115 HydrophobicContact CB-CG 4.31Å; R96-Y115 VanDerWaalsContact CD-OH 3.31Å; R96-Y115 WeakPolarHBondContact CD-OH 3.24Å; R96-Y115 HydrophobicContact CG-CD1 4.05Å; R96-Y115 HydrophobicContact CG-CD2 4.09Å; R96-Y115 HydrophobicContact CG-CE1 3.76Å; R96-Y115 HydrophobicContact CG-CE2 3.77Å; R96-Y115 HydrophobicContact CG-CG 4.23Å; R96-Y115 PolarHBondContact NE-OH 2.79Å
97M98.8Very high96.6Very high15 Ų1549.6 Ų49.67%0.07428%0.283CS..EExtended strand (participates in β ladder)trans-115.4130163.3-174.5-75.5-72.700108.3R5 Y6 F7 H112 N113 Q114R5-M97 VanDerWaalsContact CD-SD 3.52Å; Y6-M97 WeakPolarHBondContact O-CA 3.24Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.73Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.37Å; F7-M97 HydrophobicContact CZ-CG 3.94Å; M97-H112 HydrophobicContact CE-CB 3.76Å; M97-H112 HydrophobicContact SD-CB 3.95Å; M97-N113 CarbonylContact O-C 3.58Å; M97-N113 WeakPolarHBondContact O-CA 3.39Å; M97-Q114 HydrophobicContact CB-CG 3.97Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.97Å; M97-Q114 PolarHBondContact N-O 2.79Å; M97-Q114 PolarHBondContact O-N 2.91Å
98Y98.8Very high96.8Very high26 Ų2648.3 Ų48.310%0.10227%0.269CS..EExtended strand (participates in β ladder)trans-145.4157.8171.670.7-79.8000111Y6 H8 R96 H112 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.41Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.88Å; Y6-Y98 HydrophobicContact CG-CE1 4.27Å; Y6-Y98 HydrophobicContact CG-CE2 4.25Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.83Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å; H8-Y98 AromaticContact CD2-CE1 3.97Å; H8-Y98 AromaticContact CE1-CE1 3.66Å; H8-Y98 AromaticContact NE2-CE1 3.52Å; R96-Y98 HydrophobicContact CG-CD1 4.19Å; Y98-H112 WeakPolarHBondContact CA-O 3.44Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.42Å; Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.88Å; Y98-Y158 HydrophobicContact CE2-CE1 3.88Å
99G98.8Very high97.1Very high0 Ų047 Ų470%027%0.266CS..EExtended strand (participates in β ladder)trans159.3-176.6-175.600000113.4M4 H112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.17Å; G99-H112 PolarHBondContact N-O 2.86Å; G99-H112 VanDerWaalsContact N-O 3.08Å; G99-H112 PolarHBondContact O-N 3.2Å; G99-L159 WeakPolarHBondContact O-CD2 3.37Å
100C98.8Very high97.4Very high0 Ų047.6 Ų47.60%025%0.25CC..EExtended strand (participates in β ladder)trans-133.2145.9-17749.60000110.8S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.39Å; M4-C100 PolarHBondContact N-O 2.79Å; M4-C100 PolarHBondContact O-N 3.11Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.12Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 3.1Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 2.84Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.68Å
101D98.6Very high97.7Very high32 Ų3246.9 Ų46.917%0.17124%0.243CC..EExtended strand (participates in β ladder)trans-109.2136169.7-50.6-30.5000108.3H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.48Å; H2-D101 WeakPolarHBondContact O-CA 3.16Å; S3-D101 VanDerWaalsContact CB-OD1 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å; R5-D101 IonicContact CZ-OD1 3.5Å; R5-D101 IonicContact NE-OD1 3.64Å; R5-D101 PolarHBondContact NE-OD1 3.31Å; R5-D101 IonicContact NH2-OD1 3.49Å; R5-D101 PolarHBondContact NH2-OD1 3.23Å; R5-D101 IonicContact NH2-OD2 3.11Å; R5-D101 PolarHBondContact NH2-OD2 2.82Å; D101-L109 PolarHBondContact O-N 3.47Å; D101-R110 HydrophobicContact CB-CB 4.38Å; D101-R110 PolarHBondContact N-O 2.78Å; D101-R110 PolarHBondContact O-N 2.94Å; D101-H112 IonicContact OD1-CD2 3.56Å; D101-H112 IonicContact OD1-NE2 3.39Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 2.63Å; D101-H112 IonicContact OD2-NE2 2.8Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å
102V98.4Very high97.8Very high2 Ų243.9 Ų43.91%0.01222%0.219CC..EExtended strand (participates in β ladder)trans-121.6144.9179.7-60.30000112.2S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 WeakPolarHBondContact CB-O 3.42Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.38Å; H2-V102 PolarHBondContact O-N 3.38Å; V102-R107 CarbonylContact C-O 3.5Å; V102-R107 WeakPolarHBondContact CA-O 3.17Å; V102-R107 WeakPolarHBondContact CB-O 3.35Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.31Å
103G97.1Very high97.8Very high3 Ų343.2 Ų43.23%0.03122%0.217CC..  trans-76.1175.9177.600000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 2.91Å; G103-G106 WeakPolarHBondContact O-CA 3.18Å; G103-G106 PolarHBondContact O-N 3.22Å; G103-R107 PolarHBondContact N-O 2.84Å
104P94.6Very high97.8Very high123 Ų12345.6 Ų45.680%0.79923%0.225SC*.THydrogen-bonded Turntrans-59.8-26173.7-22.334.1000113.5G106P104-G106 PolarHBondContact O-N 3.04Å
105D94.4Very high97.8Very high91 Ų9147.4 Ų47.449%0.48723%0.232SC..THydrogen-bonded Turntrans-80.74173.671-17.5000113.1G103 R107G103-D105 PolarHBondContact O-N 2.91Å; D105-R107 PolarHBondContact O-N 3.42Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 VanDerWaalsContact OD1-N 3.07Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.09Å; D105-R107 WeakPolarHBondContact OD2-CG 3.33Å; D105-R107 IonicContact OD2-CZ 2.76Å; D105-R107 IonicContact OD2-NE 3.72Å; D105-R107 IonicContact OD2-NH1 2.71Å; D105-R107 PolarHBondContact OD2-NH1 2.91Å
106G93.3Very high97.8Very high14 Ų1444.5 Ų44.514%0.14422%0.221CC..SBendtrans72.32.2-178.800000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.18Å; G103-G106 PolarHBondContact O-N 3.22Å; P104-G106 PolarHBondContact O-N 3.04Å; G106-V164 WeakPolarHBondContact O-CG1 3.31Å; G106-R168 VanDerWaalsContact C-NH2 3.29Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 2.99Å; G106-R168 PolarHBondContact O-NH2 3.47Å
107R96.8Very high97.8Very high166 Ų16643.6 Ų43.663%0.62622%0.218SC*.  trans-79.6152.7179.4-65.3-170.8178.9113.5-7.1111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.5Å; V102-R107 WeakPolarHBondContact CA-O 3.17Å; V102-R107 WeakPolarHBondContact CB-O 3.35Å; G103-R107 PolarHBondContact N-O 2.84Å; D105-R107 PolarHBondContact O-N 3.42Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 VanDerWaalsContact OD1-N 3.07Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.09Å; D105-R107 WeakPolarHBondContact OD2-CG 3.33Å; D105-R107 IonicContact OD2-CZ 2.76Å; D105-R107 IonicContact OD2-NE 3.72Å; D105-R107 IonicContact OD2-NH1 2.71Å; D105-R107 PolarHBondContact OD2-NH1 2.91Å; R107-L109 PolarHBondContact O-N 3.23Å
108L98.3Very high97.8Very high49 Ų4946.1 Ų46.126%0.25723%0.231SC..EExtended strand (participates in β ladder)trans-58.3124.7174.6-175.869.8000110C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.33Å; L108-L129 HydrophobicContact CD2-CD1 4.16Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.96Å
109L97.9Very high97.7Very high113 Ų11347.8 Ų47.859%0.59226%0.257SS*.EExtended strand (participates in β ladder)trans-95.3-43.6168.1-68177.6000111D101 R107D101-L109 PolarHBondContact O-N 3.47Å; R107-L109 PolarHBondContact O-N 3.23Å
110R98.1Very high97.7Very high97 Ų9755.5 Ų55.537%0.36629%0.29SS..EExtended strand (participates in β ladder)trans-154.1135-176-172.7175.3-178116.25111.6C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.12Å; D101-R110 HydrophobicContact CB-CB 4.38Å; D101-R110 PolarHBondContact N-O 2.78Å; D101-R110 PolarHBondContact O-N 2.94Å; L108-R110 WeakPolarHBondContact CD1-O 3.33Å; R110-H112 WeakPolarHBondContact CD-CE1 3.43Å; R110-H112 WeakPolarHBondContact CD-NE2 3.27Å; R110-H112 PolarHBondContact NE-CE1 3.02Å; R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 VanDerWaalsContact CZ-CG 3.44Å; R110-E127 IonicContact CZ-OE1 3.29Å; R110-E127 IonicContact NH1-OE1 3.36Å; R110-E127 PolarHBondContact NH1-OE1 2.89Å; R110-E127 IonicContact NH1-OE2 3.99Å; R110-E127 PolarHBondContact NH1-OE2 3.4Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 2.89Å; R110-E127 PolarHBondContact NH2-OE1 2.61Å
111G98.6Very high97.7Very high5 Ų561.9 Ų61.95%0.05232%0.324CS..EExtended strand (participates in β ladder)trans-100.7148.1167.100000111.2
112H98.6Very high97.7Very high20 Ų2060.8 Ų60.89%0.09332%0.318CS..EExtended strand (participates in β ladder)trans-129.2138.1-178.4-59.1-93.8000110.5R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CE1 2.84Å; R5-H112 PolarHBondContact NH2-NE2 3.18Å; M97-H112 HydrophobicContact CE-CB 3.76Å; M97-H112 HydrophobicContact SD-CB 3.95Å; Y98-H112 WeakPolarHBondContact CA-O 3.44Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.42Å; G99-H112 PolarHBondContact N-O 2.86Å; G99-H112 VanDerWaalsContact N-O 3.08Å; G99-H112 PolarHBondContact O-N 3.2Å; D101-H112 IonicContact OD1-CD2 3.56Å; D101-H112 IonicContact OD1-NE2 3.39Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 2.63Å; D101-H112 IonicContact OD2-NE2 2.8Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å; R110-H112 WeakPolarHBondContact CD-CE1 3.43Å; R110-H112 WeakPolarHBondContact CD-NE2 3.27Å; R110-H112 PolarHBondContact NE-CE1 3.02Å
113N98.7Very high97.7Very high3 Ų360.9 Ų60.92%0.01632%0.318CS..EExtended strand (participates in β ladder)trans-157.6108.5163.8-170.1-21.4000109.5R96 M97 Y115 L125 L155R96-N113 PolarHBondContact NE-OD1 2.89Å; R96-N113 VanDerWaalsContact NE-OD1 3.1Å; R96-N113 PolarHBondContact NH2-ND2 3.34Å; M97-N113 CarbonylContact O-C 3.58Å; M97-N113 WeakPolarHBondContact O-CA 3.39Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.12Å; N113-L125 HydrophobicContact CB-CB 3.97Å; N113-L125 HydrophobicContact CB-CD2 4.2Å; N113-L125 WeakPolarHBondContact O-CB 3.4Å; N113-L125 PolarHBondContact O-N 3.12Å; N113-L155 HydrophobicContact CB-CD1 4.42Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.36Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.48Å
114Q98.8Very high97.8Very high88 Ų8862.1 Ų62.141%0.41133%0.329SS..EExtended strand (participates in β ladder)trans-138142.6-176.664.4-16525.500110.9R96 M97 A124R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.24Å; R96-Q114 WeakPolarHBondContact CA-O 3.34Å; M97-Q114 HydrophobicContact CB-CG 3.97Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.97Å; M97-Q114 PolarHBondContact N-O 2.79Å; M97-Q114 PolarHBondContact O-N 2.91Å; Q114-A124 HydrophobicContact CB-CB 3.93Å
115Y98.8Very high98Very high41 Ų4157 Ų5716%0.16129%0.294CS..EExtended strand (participates in β ladder)trans-118.1143.6179-71.5-102.7000110.5L94 Q95 R96 N113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.02Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.33Å; R96-Y115 HydrophobicContact CB-CD1 3.81Å; R96-Y115 HydrophobicContact CB-CE1 3.74Å; R96-Y115 HydrophobicContact CB-CG 4.31Å; R96-Y115 VanDerWaalsContact CD-OH 3.31Å; R96-Y115 WeakPolarHBondContact CD-OH 3.24Å; R96-Y115 HydrophobicContact CG-CD1 4.05Å; R96-Y115 HydrophobicContact CG-CD2 4.09Å; R96-Y115 HydrophobicContact CG-CE1 3.76Å; R96-Y115 HydrophobicContact CG-CE2 3.77Å; R96-Y115 HydrophobicContact CG-CG 4.23Å; R96-Y115 PolarHBondContact NE-OH 2.79Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.12Å; Y115-Y122 WeakPolarHBondContact O-CB 3.4Å; Y115-Y122 PolarHBondContact O-N 3.29Å; Y115-I123 HydrophobicContact CD2-CG2 4.16Å; Y115-I123 HydrophobicContact CG-CG2 4.43Å; Y115-I123 PolarHBondContact N-O 3.39Å; Y115-I123 PolarHBondContact O-N 2.63Å; Y115-W146 AromaticContact CD2-CH2 3.76Å; Y115-W146 HydrophobicContact CD2-CH2 3.76Å; Y115-W146 HydrophobicContact CD2-CZ3 4.27Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CZ2 4.42Å; Y115-W146 HydrophobicContact CE2-CZ3 4.07Å; Y115-W146 HydrophobicContact CG-CH2 4.48Å; Y115-W146 AromaticContact CZ-CH2 3.91Å
116A98.9Very high98.2Very high17 Ų1754.7 Ų54.714%0.1428%0.282CS..EExtended strand (participates in β ladder)trans-127.4143.7171.600000110.2L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.35Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 3.43Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.41Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.43Å
117Y98.8Very high98.5Very high11 Ų1160.2 Ų60.24%0.04330%0.304CS..EExtended strand (participates in β ladder)trans-124.8126.8176.3-172.9-122.9000109.9L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.06Å; L80-Y117 HydrophobicContact CB-CD1 4.42Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CD1-CD2 3.54Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.97Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y117 HydrophobicContact CG-CE2 4.49Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.5Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Q86-Y117 PolarHBondContact OE1-OH 3.16Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.44Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 3.3Å; T93-Y117 WeakPolarHBondContact O-CA 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.26Å; L94-Y117 HydrophobicContact CB-CD2 4.39Å; Y117-G119 PolarHBondContact O-N 2.66Å; Y117-K120 PolarHBondContact N-O 2.85Å; Y117-K120 PolarHBondContact O-N 3.47Å
118D98.3Very high98.5Very high67 Ų6756 Ų5636%0.35829%0.294SS..THydrogen-bonded Turntrans49.539.5-174.4-65.4-21.9000113.2H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 3.58Å; H92-D118 IonicContact CG-OD1 3.22Å; H92-D118 IonicContact CG-OD2 2.89Å; H92-D118 IonicContact ND1-OD1 3.47Å; H92-D118 IonicContact ND1-OD2 3.26Å; H92-D118 PolarHBondContact ND1-OD2 3.06Å; T93-D118 PolarHBondContact N-OD1 2.92Å; T93-D118 PolarHBondContact O-N 2.94Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.28Å
119G97.8Very high98.5Very high61 Ų6154.1 Ų54.163%0.62928%0.284SS*.THydrogen-bonded Turntrans79.15.9176.900000115.3Y117Y117-G119 PolarHBondContact O-N 2.66Å
120K98.6Very high98.5Very high162 Ų16256.7 Ų56.770%0.70429%0.286SS*.EExtended strand (participates in β ladder)trans-112.8148.8175.9-62.7-178.6-178.6178.80110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.41Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.43Å; Y117-K120 PolarHBondContact N-O 2.85Å; Y117-K120 PolarHBondContact O-N 3.47Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.28Å; K120-Y122 PolarHBondContact O-N 2.87Å
121D98.8Very high98.5Very high135 Ų13553.9 Ų53.972%0.72228%0.281SS*.EExtended strand (participates in β ladder)trans-54.8137.3174.1-68.1-16.1000110.6A135D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.42Å
122Y98.8Very high98.5Very high8 Ų854.1 Ų54.13%0.03128%0.281CS..EExtended strand (participates in β ladder)trans-115.2-65.3178.7-179.6-113.4000110.4L80 Y84 Y115 K120 A135 A138 A139 S142L80-Y122 HydrophobicContact CD2-CD1 4.35Å; L80-Y122 HydrophobicContact CD2-CD2 4.23Å; L80-Y122 HydrophobicContact CD2-CE1 3.73Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.25Å; Y115-Y122 WeakPolarHBondContact O-CB 3.4Å; Y115-Y122 PolarHBondContact O-N 3.29Å; K120-Y122 PolarHBondContact O-N 2.87Å; Y122-A135 WeakPolarHBondContact O-CB 3.27Å; Y122-A135 PolarHBondContact O-N 3.37Å; Y122-A138 PolarHBondContact OH-O 3.03Å; Y122-A138 VanDerWaalsContact OH-O 3.1Å; Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 VanDerWaalsContact CE2-CA 3.41Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; Y122-S142 WeakPolarHBondContact OH-CB 2.97Å; Y122-S142 PolarHBondContact OH-OG 2.83Å
123I98.8Very high98.6Very high4 Ų457 Ų572%0.02130%0.3CS..EExtended strand (participates in β ladder)trans-150.8140.6178.6-165.4172.1000110.5Y115 W132 T133 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.16Å; Y115-I123 HydrophobicContact CG-CG2 4.43Å; Y115-I123 PolarHBondContact N-O 3.39Å; Y115-I123 PolarHBondContact O-N 2.63Å; I123-W132 HydrophobicContact CD1-CB 4.16Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.39Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.23Å; I123-Q143 HydrophobicContact CD1-CB 3.82Å; I123-W146 HydrophobicContact CD1-CE3 4Å; I123-W146 HydrophobicContact CD1-CZ3 4.14Å; I123-W146 HydrophobicContact CG2-CE3 4.45Å; I123-W146 HydrophobicContact CG2-CH2 3.78Å; I123-W146 HydrophobicContact CG2-CZ3 3.57Å
124A98.9Very high98.6Very high30 Ų3057.9 Ų57.925%0.24831%0.307CS..EExtended strand (participates in β ladder)trans-132.8140.2179.100000111.9Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.93Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; A124-T133 PolarHBondContact N-O 2.77Å; A124-T133 PolarHBondContact O-N 3.36Å
125L98.9Very high98.5Very high14 Ų1456.5 Ų56.57%0.07331%0.311CS..EExtended strand (participates in β ladder)trans-72.1128.5169.1-175.968000108.4N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.97Å; N113-L125 HydrophobicContact CB-CD2 4.2Å; N113-L125 WeakPolarHBondContact O-CB 3.4Å; N113-L125 PolarHBondContact O-N 3.12Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 4.01Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.69Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.1Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-L155 HydrophobicContact CD2-CB 4.27Å; L125-L155 HydrophobicContact CD2-CD1 4.45Å; L125-L159 HydrophobicContact CD2-CD1 3.89Å
126N98.8Very high98.5Very high43 Ų4357.1 Ų57.123%0.2332%0.317CS..  trans-73.6164.6178.9-66.9-28.1000111.4D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.87Å; N126-D128 VanDerWaalsContact O-N 3.14Å; N126-L129 PolarHBondContact O-N 2.83Å; N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.44Å; N126-S131 PolarHBondContact N-O 2.89Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; N126-T133 PolarHBondContact ND2-OG1 3.47Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
127E97.9Very high98.5Very high131 Ų13161.5 Ų61.561%0.61234%0.342SS*.THydrogen-bonded Turntrans-61.3-23.3-177.8-67.2179.6-158.600113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 VanDerWaalsContact CZ-CG 3.44Å; R110-E127 IonicContact CZ-OE1 3.29Å; R110-E127 IonicContact NH1-OE1 3.36Å; R110-E127 PolarHBondContact NH1-OE1 2.89Å; R110-E127 IonicContact NH1-OE2 3.99Å; R110-E127 PolarHBondContact NH1-OE2 3.4Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 2.89Å; R110-E127 PolarHBondContact NH2-OE1 2.61Å; E127-L129 PolarHBondContact O-N 3.29Å
128D98Very high98.4Very high78 Ų7861.3 Ų61.342%0.41734%0.343SS..THydrogen-bonded Turntrans-69.3-8.6174.168.15.8000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 2.87Å; N126-D128 VanDerWaalsContact O-N 3.14Å; D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.33Å; D128-R130 PolarHBondContact O-N 2.79Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 2.95Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.17Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 3.38Å
129L98.3Very high98.4Very high8 Ų858.1 Ų58.14%0.04233%0.326CS..SBendtrans53.327.6-175-53.5-177.7000113.5L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.16Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 2.83Å; E127-L129 PolarHBondContact O-N 3.29Å; L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.16Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.39Å
130R98.1Very high98.5Very high167 Ų16758.8 Ų58.863%0.6331%0.313SS*.SBendtrans-134-32-173.7-71.4168.2-174.4-10611.2112.5D128 A152D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.33Å; D128-R130 PolarHBondContact O-N 2.79Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 2.95Å; R130-A152 WeakPolarHBondContact O-CB 3.22Å
131S98.3Very high98.5Very high39 Ų3954 Ų5427%0.27329%0.294SS..  trans-115.9165.3-177.365.20000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.44Å; N126-S131 PolarHBondContact N-O 2.89Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.17Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 3.38Å
132W98.8Very high98.5Very high10 Ų1048.1 Ų48.14%0.03826%0.264CS..EExtended strand (participates in β ladder)trans-122.7145.9-177-60.692.4000111.1I123 A124 L125 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.16Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.39Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; L125-W132 HydrophobicContact CB-CE3 4.01Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.69Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.1Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-Q143 PolarHBondContact O-NE2 2.82Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.8Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CH2-CD2 4.47Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 AromaticContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CH2-CZ3 3.41Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CZ3 4.09Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; W132-V151 HydrophobicContact CH2-CG1 4.5Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; W132-L155 HydrophobicContact CH2-CD1 3.35Å; W132-L155 HydrophobicContact CZ2-CD1 3.78Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å
133T98.8Very high98.4Very high80 Ų8049.5 Ų49.549%0.49127%0.27SS..EExtended strand (participates in β ladder)trans-107115.5165.4-65.60000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.23Å; A124-T133 PolarHBondContact N-O 2.77Å; A124-T133 PolarHBondContact O-N 3.36Å; N126-T133 PolarHBondContact ND2-OG1 3.47Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
134A98.7Very high98.4Very high22 Ų2257 Ų5718%0.18230%0.298CS..EExtended strand (participates in β ladder)trans-93.9133173.900000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.96Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.6Very high98.4Very high59 Ų5961.1 Ų61.149%0.48831%0.311SS..SBendtrans-77.1-30.2-175.700000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 WeakPolarHBondContact O-CB 3.27Å; Y122-A135 PolarHBondContact O-N 3.37Å
136D98.4Very high98.4Very high53 Ų5363.1 Ų63.128%0.28332%0.317SS..SBendtrans-150.4-176.9-178.66627.6000112.8Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.25Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.16Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.84Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.38Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 3.4Å; D136-A139 WeakPolarHBondContact O-CB 3.41Å; D136-A139 PolarHBondContact O-N 3.45Å; D136-A139 PolarHBondContact OD1-N 3.29Å; D136-Q140 WeakPolarHBondContact O-CG 3.29Å; D136-Q140 PolarHBondContact O-N 3.42Å
137T98.1Very high98.4Very high110 Ų11065.6 Ų65.668%0.67533%0.327SS*.Hα-helixtrans-65.4-30.2-179.351.40000113.3Q140T137-Q140 PolarHBondContact O-N 2.85Å
138A97.9Very high98.4Very high6 Ų663.5 Ų63.55%0.0533%0.332CS..Hα-helixtrans-72.9-36.5175.200000111.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.07Å; Y84-A138 HydrophobicContact CD2-CB 4.36Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 HydrophobicContact CG-CB 4.44Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 PolarHBondContact OH-O 3.03Å; Y122-A138 VanDerWaalsContact OH-O 3.1Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.38Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 3.4Å; A138-Q140 VanDerWaalsContact C-N 3.34Å; A138-I141 WeakPolarHBondContact O-CB 3.1Å; A138-I141 PolarHBondContact O-N 3.18Å
139A98.5Very high98.4Very high0 Ų062.5 Ų62.50%034%0.335CS..Hα-helixtrans-65.8-34.5172.500000112.9Y122 A134 D136 I141 S142 Q143Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 VanDerWaalsContact CE2-CA 3.41Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 WeakPolarHBondContact O-CB 3.41Å; D136-A139 PolarHBondContact O-N 3.45Å; D136-A139 PolarHBondContact OD1-N 3.29Å; A139-I141 PolarHBondContact O-N 3.45Å; A139-S142 PolarHBondContact O-N 3.09Å; A139-Q143 PolarHBondContact O-N 3.47Å
140Q98.7Very high98.4Very high76 Ų7669.5 Ų69.536%0.35536%0.361SS..Hα-helixtrans-60.5-27.7174.3-72174.34.400112.9A134 D136 T137 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.96Å; D136-Q140 WeakPolarHBondContact O-CG 3.29Å; D136-Q140 PolarHBondContact O-N 3.42Å; T137-Q140 PolarHBondContact O-N 2.85Å; A138-Q140 VanDerWaalsContact C-N 3.34Å; Q140-Q143 PolarHBondContact O-N 3.35Å; Q140-R144 WeakPolarHBondContact O-CG 3.39Å; Q140-R144 PolarHBondContact O-N 3.23Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.3Very high98.4Very high61 Ų6163 Ų6331%0.31334%0.34SS..Hα-helixtrans-63.7-46.1173.6-58.1171.4000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.1Å; Y83-I141 HydrophobicContact CD1-CG2 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 3.89Å; Y83-I141 HydrophobicContact CE2-CB 4.36Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; A138-I141 WeakPolarHBondContact O-CB 3.1Å; A138-I141 PolarHBondContact O-N 3.18Å; A139-I141 PolarHBondContact O-N 3.45Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 3.36Å
142S98.2Very high98.4Very high12 Ų1261.5 Ų61.58%0.08433%0.33CS..Hα-helixtrans-67.4-42.1176.8-68.80000111.8Y122 A139 R144 K145 W146Y122-S142 WeakPolarHBondContact OH-CB 2.97Å; Y122-S142 PolarHBondContact OH-OG 2.83Å; A139-S142 PolarHBondContact O-N 3.09Å; S142-R144 PolarHBondContact O-N 2.76Å; S142-K145 PolarHBondContact O-N 3.47Å; S142-W146 WeakPolarHBondContact O-CB 3.44Å; S142-W146 PolarHBondContact O-N 3.39Å
143Q98.7Very high98.4Very high37 Ų3766.3 Ų66.317%0.17335%0.353CS..Hα-helixtrans-52.6-53.9176.1177.517413.700111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.82Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-Q143 PolarHBondContact O-NE2 2.82Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 3.47Å; Q140-Q143 PolarHBondContact O-N 3.35Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.2Å; Q143-W146 PolarHBondContact O-N 3.45Å; Q143-W146 VanDerWaalsContact O-N 3.09Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 2.9Å; Q143-E147 WeakPolarHBondContact O-CB 3.19Å; Q143-E147 WeakPolarHBondContact O-CG 3.4Å; Q143-E147 PolarHBondContact O-N 3.41Å
144R98.7Very high98.4Very high162 Ų16268.8 Ų68.861%0.61136%0.359SS*.Hα-helixtrans-59.5-40.1-179.3-68.7170.8-168.4161.47.1112.3Q140 S142 A148Q140-R144 WeakPolarHBondContact O-CG 3.39Å; Q140-R144 PolarHBondContact O-N 3.23Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; S142-R144 PolarHBondContact O-N 2.76Å; R144-A148 WeakPolarHBondContact O-CB 3.34Å; R144-A148 PolarHBondContact O-N 2.89Å
145K98.1Very high98.4Very high116 Ų11668.9 Ų68.950%0.50436%0.356SS..Hα-helixtrans-64.3-42.9176.1-72.1178.3177.4-175.90111.4Y83 I141 S142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.23Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 3.36Å; S142-K145 PolarHBondContact O-N 3.47Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.2Å; K145-A149 WeakPolarHBondContact O-CB 3.47Å; K145-A149 PolarHBondContact O-N 3.31Å
146W98.4Very high98.4Very high55 Ų5569.5 Ų69.521%0.20835%0.346CS..Hα-helixtrans-72.3-35.6-178-72.97.4000112.9Y115 I123 W132 S142 Q143 A149 R150 V151Y115-W146 AromaticContact CD2-CH2 3.76Å; Y115-W146 HydrophobicContact CD2-CH2 3.76Å; Y115-W146 HydrophobicContact CD2-CZ3 4.27Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CZ2 4.42Å; Y115-W146 HydrophobicContact CE2-CZ3 4.07Å; Y115-W146 HydrophobicContact CG-CH2 4.48Å; Y115-W146 AromaticContact CZ-CH2 3.91Å; I123-W146 HydrophobicContact CD1-CE3 4Å; I123-W146 HydrophobicContact CD1-CZ3 4.14Å; I123-W146 HydrophobicContact CG2-CE3 4.45Å; I123-W146 HydrophobicContact CG2-CH2 3.78Å; I123-W146 HydrophobicContact CG2-CZ3 3.57Å; W132-W146 AromaticContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CE3 3.95Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.8Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CH2-CD2 4.47Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 AromaticContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CH2-CZ3 3.41Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CZ3 4.09Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; S142-W146 WeakPolarHBondContact O-CB 3.44Å; S142-W146 PolarHBondContact O-N 3.39Å; Q143-W146 PolarHBondContact O-N 3.45Å; Q143-W146 VanDerWaalsContact O-N 3.09Å; W146-A149 CarbonylContact O-C 3.47Å; W146-A149 PolarHBondContact O-N 2.89Å; W146-R150 PolarHBondContact O-N 2.91Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CG1 4.44Å; W146-V151 HydrophobicContact CG-CB 4.19Å; W146-V151 HydrophobicContact CG-CG1 4.46Å; W146-V151 HydrophobicContact CG-CG2 3.93Å; W146-V151 PolarHBondContact O-N 3.15Å
147E98.6Very high98.4Very high95 Ų9570 Ų7044%0.44436%0.358SS..Hα-helixtrans-64.9-47.7171.9-72.7169173.800110.8Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 2.9Å; Q143-E147 WeakPolarHBondContact O-CB 3.19Å; Q143-E147 WeakPolarHBondContact O-CG 3.4Å; Q143-E147 PolarHBondContact O-N 3.41Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.43Å; E147-R150 PolarHBondContact O-N 3.27Å
148A98.5Very high98.4Very high87 Ų8767.3 Ų67.372%0.71934%0.335SS*.Hα-helixtrans-60.3-36.8176.600000112.7R144 R150R144-A148 WeakPolarHBondContact O-CB 3.34Å; R144-A148 PolarHBondContact O-N 2.89Å; A148-R150 VanDerWaalsContact C-N 3.35Å
149A98.3Very high98.4Very high58 Ų5867.1 Ų67.148%0.47933%0.334SS..THydrogen-bonded Turntrans-88.33.5177.700000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.47Å; K145-A149 PolarHBondContact O-N 3.31Å; W146-A149 CarbonylContact O-C 3.47Å; W146-A149 PolarHBondContact O-N 2.89Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.43Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 3.28Å
150R98.1Very high98.4Very high154 Ų15471.5 Ų71.558%0.58135%0.354SS*.THydrogen-bonded Turntrans51.739.2-179.2-58.6179.3173.3-143.16.6113.8W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.91Å; E147-R150 PolarHBondContact O-N 3.27Å; A148-R150 VanDerWaalsContact C-N 3.35Å; R150-A152 PolarHBondContact O-N 3.05Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.45Å; R150-E153 IonicContact CZ-OE1 3.9Å; R150-E153 IonicContact NE-OE1 3.96Å; R150-E153 IonicContact NH1-OE1 3.22Å; R150-E153 PolarHBondContact NH1-OE1 3.16Å; R150-E153 IonicContact NH1-OE2 3.69Å; R150-E153 WeakPolarHBondContact O-CB 3.26Å; R150-E153 PolarHBondContact O-N 3.27Å; R150-E153 VanDerWaalsContact O-N 3.1Å
151V98.5Very high98.4Very high30 Ų3068.8 Ų68.818%0.18235%0.347CS..Hα-helixtrans-60.7-32.9-177177.40000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.5Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CG1 4.44Å; W146-V151 HydrophobicContact CG-CB 4.19Å; W146-V151 HydrophobicContact CG-CG1 4.46Å; W146-V151 HydrophobicContact CG-CG2 3.93Å; W146-V151 PolarHBondContact O-N 3.15Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 3.28Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.23Å; V151-Q154 PolarHBondContact O-N 3.24Å; V151-L155 HydrophobicContact CG1-CD1 3.94Å; V151-L155 HydrophobicContact CG1-CG 4.31Å; V151-L155 WeakPolarHBondContact O-CG 3.05Å; V151-L155 PolarHBondContact O-N 2.92Å; V151-L155 VanDerWaalsContact O-N 3.09Å
152A98.6Very high98.4Very high8 Ų870.7 Ų70.77%0.06636%0.355CS..Hα-helixtrans-60.2-37.7177.100000112.5L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; R130-A152 WeakPolarHBondContact O-CB 3.22Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; R150-A152 PolarHBondContact O-N 3.05Å; A152-Q154 PolarHBondContact O-N 3.28Å; A152-L155 PolarHBondContact O-N 3.01Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.24Å; A152-R156 PolarHBondContact O-N 3.44Å
153E98.4Very high98.4Very high112 Ų11270.1 Ų70.152%0.52335%0.351SS..Hα-helixtrans-64.4-41.1178.8-63.5177.4-165.600111.5R150 V151 R156 A157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.45Å; R150-E153 IonicContact CZ-OE1 3.9Å; R150-E153 IonicContact NE-OE1 3.96Å; R150-E153 IonicContact NH1-OE1 3.22Å; R150-E153 PolarHBondContact NH1-OE1 3.16Å; R150-E153 IonicContact NH1-OE2 3.69Å; R150-E153 WeakPolarHBondContact O-CB 3.26Å; R150-E153 PolarHBondContact O-N 3.27Å; R150-E153 VanDerWaalsContact O-N 3.1Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.23Å; E153-R156 PolarHBondContact O-N 2.89Å; E153-A157 PolarHBondContact O-N 3.25Å
154Q97.8Very high98.4Very high131 Ų13168.7 Ų68.761%0.61234%0.344SS*.Hα-helixtrans-65.8-43.9177.4-59.8175.134.500111.5V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.24Å; A152-Q154 PolarHBondContact O-N 3.28Å; Q154-A157 PolarHBondContact O-N 3.4Å; Q154-Y158 PolarHBondContact O-N 2.9Å
155L98.4Very high98.4Very high24 Ų2467 Ų6713%0.12634%0.343CS..Hα-helixtrans-66.7-39.6177.9-70171.6000111.9N113 L125 W132 V151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.42Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.36Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.48Å; L125-L155 HydrophobicContact CD2-CB 4.27Å; L125-L155 HydrophobicContact CD2-CD1 4.45Å; W132-L155 HydrophobicContact CH2-CD1 3.35Å; W132-L155 HydrophobicContact CZ2-CD1 3.78Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å; V151-L155 HydrophobicContact CG1-CD1 3.94Å; V151-L155 HydrophobicContact CG1-CG 4.31Å; V151-L155 WeakPolarHBondContact O-CG 3.05Å; V151-L155 PolarHBondContact O-N 2.92Å; V151-L155 VanDerWaalsContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 3.01Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-Y158 PolarHBondContact O-N 3.5Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.38Å; L155-L159 PolarHBondContact O-N 3.37Å
156R98.5Very high98.4Very high72 Ų7263.8 Ų63.827%0.27233%0.328SS..Hα-helixtrans-60.6-44.6175.3-176.1173176.8-131-16.6111.4L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.16Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.24Å; A152-R156 PolarHBondContact O-N 3.44Å; E153-R156 PolarHBondContact O-N 2.89Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.04Å; R156-L159 PolarHBondContact O-N 3.1Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 2.89Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 2.72Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.43Å; R156-E160 PolarHBondContact NE-OE1 3.27Å; R156-E160 IonicContact NE-OE2 3.94Å; R156-E160 PolarHBondContact NE-OE2 3.22Å; R156-E160 IonicContact NH2-OE1 3.56Å; R156-E160 PolarHBondContact NH2-OE1 3.48Å; R156-E160 IonicContact NH2-OE2 2.87Å; R156-E160 PolarHBondContact NH2-OE2 3.04Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 3.24Å
157A98.6Very high98.3Very high65 Ų6561.1 Ų61.154%0.53732%0.318SS..Hα-helixtrans-58.1-43.517600000112.3E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.25Å; Q154-A157 PolarHBondContact O-N 3.4Å; L155-A157 VanDerWaalsContact C-N 3.34Å; A157-G161 PolarHBondContact O-N 3.3Å
158Y98.4Very high98.2Very high52 Ų5262.3 Ų62.320%0.20432%0.318CS..Hα-helixtrans-64.4-46.5174.2169.2-98000112.5Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.88Å; Y98-Y158 HydrophobicContact CE2-CE1 3.88Å; Q154-Y158 PolarHBondContact O-N 2.9Å; L155-Y158 PolarHBondContact O-N 3.5Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.04Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-G161 PolarHBondContact O-N 2.86Å; Y158-E162 HydrophobicContact CD2-CB 3.91Å; Y158-E162 HydrophobicContact CE2-CB 4.12Å; Y158-E162 PolarHBondContact O-N 3.09Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 HydrophobicContact CE2-CB 4.44Å; Y158-C163 VanDerWaalsContact O-CB 3.32Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 3.3Å
159L98.7Very high98.1Very high2 Ų263.7 Ų63.71%0.0131%0.305CS..Hα-helixtrans-69.5-36.5-174.7-71.1168.6000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.37Å; L125-L159 HydrophobicContact CD2-CD1 3.89Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.38Å; L155-L159 PolarHBondContact O-N 3.37Å; R156-L159 PolarHBondContact O-N 3.1Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å
160E98.3Very high98Very high92 Ų9261 Ų6143%0.4328%0.282SS..Hα-helixtrans-82.2-24.5177.2-68.8179.516600113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.39Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 2.89Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 2.72Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.43Å; R156-E160 PolarHBondContact NE-OE1 3.27Å; R156-E160 IonicContact NE-OE2 3.94Å; R156-E160 PolarHBondContact NE-OE2 3.22Å; R156-E160 IonicContact NH2-OE1 3.56Å; R156-E160 PolarHBondContact NH2-OE1 3.48Å; R156-E160 IonicContact NH2-OE2 2.87Å; R156-E160 PolarHBondContact NH2-OE2 3.04Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 3.24Å
161G98.3Very high97.9Very high20 Ų2055.1 Ų55.121%0.20626%0.262CS..THydrogen-bonded Turntrans-107.4-99.9-178.500000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.3Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-G161 PolarHBondContact O-N 2.86Å; G161-C163 VanDerWaalsContact C-N 3.25Å; G161-C163 PolarHBondContact O-N 3.02Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 PolarHBondContact O-N 3.2Å; G161-E165 PolarHBondContact O-N 2.91Å
162E98Very high97.6Very high101 Ų10159.4 Ų59.447%0.47228%0.28SS..Hα-helixtrans-51.7-39.2-169.5-68.7-172.8-178.200113.8Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.91Å; Y158-E162 HydrophobicContact CE2-CB 4.12Å; Y158-E162 PolarHBondContact O-N 3.09Å; E162-V164 PolarHBondContact O-N 2.89Å; E162-E165 PolarHBondContact O-N 3.22Å; E162-W166 WeakPolarHBondContact O-CB 3.42Å; E162-W166 PolarHBondContact O-N 2.98Å
163C98.6Very high97.3Very high0 Ų060.7 Ų60.70%029%0.286CS..Hα-helixtrans-59.2-47.5178.9-170.50000111.6M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.18Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 3.1Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 2.84Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.68Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 HydrophobicContact CE2-CB 4.44Å; Y158-C163 VanDerWaalsContact O-CB 3.32Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 3.3Å; G161-C163 VanDerWaalsContact C-N 3.25Å; G161-C163 PolarHBondContact O-N 3.02Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-L167 WeakPolarHBondContact O-CB 3.44Å; C163-L167 PolarHBondContact O-N 2.93Å
164V98.6Very high96.8Very high7 Ų755.5 Ų55.54%0.04226%0.262CS..Hα-helixtrans-68.5-41.6-180174.50000110.7V102 G106 L108 L159 G161 E162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.31Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.96Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å; G161-V164 PolarHBondContact O-N 3.2Å; E162-V164 PolarHBondContact O-N 2.89Å; V164-L167 PolarHBondContact O-N 3.22Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 3.27Å
165E98.3Very high96Very high125 Ų12553.4 Ų53.458%0.58425%0.251SS*.Hα-helixtrans-62.1-48.1178.8-68.8176.7175.100111.9G161 E162 R168 R169G161-E165 PolarHBondContact O-N 2.91Å; E162-E165 PolarHBondContact O-N 3.22Å; E165-R168 PolarHBondContact O-N 3.12Å; E165-R169 PolarHBondContact O-N 2.91Å
166W97.9Very high94.7Very high49 Ų4958.7 Ų58.719%0.18628%0.279CS..Hα-helixtrans-66.5-40.9177.7-81.5108.5000112.3M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.48Å; Y58-W166 AromaticContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CZ2 4.22Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.34Å; Y58-W166 AromaticContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CH2 3.82Å; Y58-W166 HydrophobicContact CE2-CZ2 4.38Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; E162-W166 WeakPolarHBondContact O-CB 3.42Å; E162-W166 PolarHBondContact O-N 2.98Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.06Å; W166-R169 PolarHBondContact O-N 3.48Å; W166-Y170 HydrophobicContact CB-CE2 3.94Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.32Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-OH 3.23Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 WeakPolarHBondContact O-CD2 3.39Å; W166-Y170 PolarHBondContact O-N 3.08Å
167L98.1Very high93Very high0 Ų061.5 Ų61.50%029%0.294CS..Hα-helixtrans-58.6-45.4175.417553.2000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.41Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.31Å; C163-L167 WeakPolarHBondContact O-CB 3.44Å; C163-L167 PolarHBondContact O-N 2.93Å; V164-L167 PolarHBondContact O-N 3.22Å; L167-R169 PolarHBondContact O-N 3.1Å; L167-Y170 PolarHBondContact O-N 3.49Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 2.72Å
168R96.4Very high91.2Very high119 Ų11959.7 Ų59.745%0.44928%0.275SS..Hα-helixtrans-60.7-43.5175.9-71.5173.8-175.5177.52.1112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.29Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 2.99Å; G106-R168 PolarHBondContact O-NH2 3.47Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 3.27Å; E165-R168 PolarHBondContact O-N 3.12Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.06Å; R168-L171 PolarHBondContact O-N 2.95Å; R168-E172 PolarHBondContact O-N 3.1Å
169R96Very high89Confident116 Ų11664.2 Ų64.244%0.43830%0.298SS..Hα-helixtrans-60.7-45.6176.4179.4176.4172.9101.1-4.9111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.81Å; E54-R169 IonicContact OE1-NE 3.65Å; E54-R169 PolarHBondContact OE1-NE 2.96Å; E54-R169 IonicContact OE1-NH2 2.68Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 3.72Å; E54-R169 IonicContact OE2-NE 3.66Å; E54-R169 PolarHBondContact OE2-NE 3.23Å; E54-R169 IonicContact OE2-NH2 3.69Å; E54-R169 PolarHBondContact OE2-NH2 3.09Å; E165-R169 PolarHBondContact O-N 2.91Å; W166-R169 PolarHBondContact O-N 3.48Å; L167-R169 PolarHBondContact O-N 3.1Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.12Å; R169-E172 PolarHBondContact O-N 2.89Å; R169-N173 WeakPolarHBondContact O-CB 3.44Å; R169-N173 PolarHBondContact O-N 3.4Å; R169-N173 PolarHBondContact O-OD1 3.22Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å
170Y95.7Very high86.6Confident2 Ų274.4 Ų74.41%0.00834%0.336CS..Hα-helixtrans-66.4-36.7179.7-61.5-28000112.8M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CE2-CD2 4.16Å; F32-Y170 AromaticContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CE2-CE2 3.68Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.13Å; F32-Y170 AromaticContact CZ-CE2 3.69Å; F32-Y170 HydrophobicContact CZ-CE2 3.69Å; W50-Y170 HydrophobicContact CH2-CG 4.09Å; W50-Y170 AromaticContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.65Å; W50-Y170 HydrophobicContact CZ3-CG 3.65Å; I51-Y170 HydrophobicContact CD1-CD1 3.65Å; I51-Y170 HydrophobicContact CD1-CE1 3.25Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.28Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 3.43Å; W166-Y170 HydrophobicContact CB-CE2 3.94Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.32Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-OH 3.23Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 WeakPolarHBondContact O-CD2 3.39Å; W166-Y170 PolarHBondContact O-N 3.08Å; L167-Y170 PolarHBondContact O-N 3.49Å; Y170-N173 PolarHBondContact O-N 2.89Å; Y170-G174 PolarHBondContact O-N 3.27Å
171L95.1Very high83.9Confident30 Ų3077.4 Ų77.416%0.15738%0.376CS..Hα-helixtrans-63.6-43.4173.4-70.3167.1000111.6H2 V27 L167 R168 R169 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.07Å; H2-L171 HydrophobicContact CB-CG 4.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.34Å; V27-L171 HydrophobicContact CG1-CD2 3.99Å; V27-L171 HydrophobicContact CG1-CG 4.5Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 2.72Å; R168-L171 PolarHBondContact O-N 2.95Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.12Å; L171-G174 CarbonylContact O-C 3.58Å; L171-G174 PolarHBondContact O-N 3.48Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 PolarHBondContact O-N 3.06Å; L171-L178 HydrophobicContact CD2-CD1 4.13Å
172E93.7Very high83.2Confident120 Ų12080.3 Ų80.356%0.56139%0.385SS*.Hα-helixtrans-66.1-44176.8-170.661.7-153.200111.4R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 2.89Å; E172-G174 PolarHBondContact O-N 3.09Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.32Å; E172-K175 IonicContact OE1-NZ 3.71Å; E172-K175 IonicContact OE2-NZ 3.37Å
173N91.4Very high82.4Confident36 Ų3679.2 Ų79.219%0.19338%0.38CS..Hα-helixtrans-59.8-34.9174.9-65.2-4.8000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.46Å; W50-N173 HydrophobicContact CE3-CB 4.5Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 PolarHBondContact NE2-OD1 3.13Å; E54-N173 PolarHBondContact OE1-ND2 3.42Å; E54-N173 VanDerWaalsContact OE1-ND2 3.1Å; R169-N173 WeakPolarHBondContact O-CB 3.44Å; R169-N173 PolarHBondContact O-N 3.4Å; R169-N173 PolarHBondContact O-OD1 3.22Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å; Y170-N173 PolarHBondContact O-N 2.89Å
174G87.7Confident81.5Confident2 Ų283.6 Ų83.62%0.02140%0.401CS..Hα-helixtrans-95.71.7-176.400000115.1Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 3.27Å; L171-G174 CarbonylContact O-C 3.58Å; L171-G174 PolarHBondContact O-N 3.48Å; E172-G174 PolarHBondContact O-N 3.09Å; G174-D176 VanDerWaalsContact C-N 3.34Å; G174-D176 PolarHBondContact O-N 3.05Å; G174-K177 CarbonylContact O-C 3.59Å; G174-K177 WeakPolarHBondContact O-CA 3.34Å; G174-K177 PolarHBondContact O-N 3.22Å; G174-L178 PolarHBondContact O-N 3.01Å
175K82.1Confident80.5Confident87 Ų8788.1 Ų88.138%0.37842%0.423SS..Hα-helixtrans-51.3-45.5-166.2-168.4174.3-172.9168.20114.5L171 E172 K177L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 PolarHBondContact O-N 3.06Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.32Å; E172-K175 IonicContact OE1-NZ 3.71Å; E172-K175 IonicContact OE2-NZ 3.37Å; K175-K177 PolarHBondContact O-N 3.35Å; K175-K177 VanDerWaalsContact O-N 3.11Å
176D69.8Low79.4Confident135 Ų13585.8 Ų85.872%0.72241%0.412SS*.Hα-helixtrans-66.5-15179.3-69.5-26.6000114.1G174G174-D176 VanDerWaalsContact C-N 3.34Å; G174-D176 PolarHBondContact O-N 3.05Å
177K64.3Low78.2Confident132 Ų13288.2 Ų88.257%0.57443%0.428SS*.Hα-helixtrans-120.1-28.6-173.4-64.1-173.1179.8178.60114.3G174 K175G174-K177 CarbonylContact O-C 3.59Å; G174-K177 WeakPolarHBondContact O-CA 3.34Å; G174-K177 PolarHBondContact O-N 3.22Å; K175-K177 PolarHBondContact O-N 3.35Å; K175-K177 VanDerWaalsContact O-N 3.11Å
178L59.8Low76.7Confident26 Ų2694.5 Ų94.514%0.13646%0.458CS..Hα-helixtrans-85.6-26.3-179-67.2172.9000112.6V27 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.31Å; L171-L178 HydrophobicContact CD2-CD1 4.13Å; G174-L178 PolarHBondContact O-N 3.01Å; L178-R180 PolarHBondContact O-N 2.85Å
179E51.7Low75.2Confident147 Ų14792.6 Ų92.669%0.68746%0.459SS*.THydrogen-bonded Turntrans-81.32176.7-64.5-177.1168.600113.7
180R48.3Very low73.5Confident217 Ų21790.7 Ų90.782%0.81946%0.461SS*.THydrogen-bonded Turntrans-106.76.5-179.1-66-171.5-177.4-170.22.7114.5L178L178-R180 PolarHBondContact O-N 2.85Å
181A42.5Very low71.5Confident154 Ų15498.7 Ų98.7100%1.27350%0.502SS*.  trans-100.1017800000111.3

Retrieved 181 of 181 residues in 262.2 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).