A0A077YFH3_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A077YFH3, Species HUMAN (Homo sapiens, Human), Gene HLA-A, 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
1S94.2Very high98.2Very high99 Ų9936.8 Ų36.869%0.69220%0.199SC*.  0151.9042.80000107.1V102S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.36Å
2H97.6Very high98.1Very high46 Ų4635.3 Ų35.321%0.21319%0.193CC..EExtended strand (participates in β ladder)trans-138.1164.3-179.6-66.2-76.4000109.9D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.6Å; H2-D28 IonicContact CG-OD2 3.36Å; H2-D28 IonicContact ND1-OD1 3.42Å; H2-D28 IonicContact ND1-OD2 3.5Å; H2-D28 PolarHBondContact ND1-OD2 3.48Å; H2-D101 CarbonylContact O-C 3.6Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; H2-V102 HydrophobicContact CB-CG2 3.94Å; H2-V102 PolarHBondContact N-O 2.9Å; H2-V102 PolarHBondContact O-N 3.16Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L171 HydrophobicContact CB-CD1 3.57Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.34Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.43Å
3S98.3Very high97.9Very high14 Ų1437.7 Ų37.710%0.09820%0.197CC..EExtended strand (participates in β ladder)trans-143.9152-176.861.20000112.4R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.81Å; S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; S3-D28 PolarHBondContact N-OD1 3.23Å; S3-D28 PolarHBondContact O-N 2.9Å; S3-D28 PolarHBondContact OG-OD1 3.07Å; S3-C100 WeakPolarHBondContact CA-O 3.37Å; S3-D101 WeakPolarHBondContact CB-OD1 3.28Å
4M98.7Very high97.4Very high0 Ų038.4 Ų38.40%021%0.205CC..EExtended strand (participates in β ladder)trans-126.8127.1170.2-172.1169.360.900108.6Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.02Å; M4-Y6 HydrophobicContact CG-CD2 4.46Å; M4-Y6 HydrophobicContact CG-CE2 3.93Å; M4-Y6 HydrophobicContact SD-CE2 3.85Å; M4-Y26 CarbonylContact C-O 3.48Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; M4-F32 HydrophobicContact CG-CE1 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.44Å; M4-C100 PolarHBondContact N-O 3.2Å; M4-C100 PolarHBondContact O-N 3.3Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.41Å; M4-C163 WeakPolarHBondContact CE-SG 3.35Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.39Å; M4-L167 HydrophobicContact CB-CB 4.14Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.33Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.59Å; M4-Y170 VanDerWaalsContact SD-CE2 3.59Å
5R98.7Very high96.8Very high63 Ų6341.9 Ų41.924%0.23826%0.255CS..EExtended strand (participates in β ladder)trans-132.7132.3179.6-68-178.5177.57216.9111S3 F7 G25 Y26 D101S3-R5 PolarHBondContact OG-NH1 2.81Å; R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.36Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-D101 IonicContact CZ-OD1 3.02Å; R5-D101 IonicContact NH1-OD1 2.84Å; R5-D101 IonicContact NH2-OD1 3.71Å; R5-D101 PolarHBondContact NH2-OD1 2.8Å; R5-D101 IonicContact NH2-OD2 2.89Å
6Y98.8Very high96.2Very high6 Ų652.7 Ų52.72%0.02429%0.289CS..EExtended strand (participates in β ladder)trans-109.5141.1169.1-68.6-91.2000109.6M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.02Å; M4-Y6 HydrophobicContact CG-CD2 4.46Å; M4-Y6 HydrophobicContact CG-CE2 3.93Å; M4-Y6 HydrophobicContact SD-CE2 3.85Å; Y6-Y8 HydrophobicContact CD1-CE1 4.48Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.47Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.21Å; Y6-V33 HydrophobicContact CE1-CG2 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.37Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.75Å; Y6-Y98 HydrophobicContact CD2-CE2 3.75Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.33Å; Y6-Y98 HydrophobicContact CG-CE2 4.14Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.84Å
7F98.8Very high95.8Very high81 Ų8153.2 Ų53.236%0.35531%0.31SS..EExtended strand (participates in β ladder)trans-127.6121176.1-57.4-98.2000109.2R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 4.04Å; F7-A23 WeakPolarHBondContact O-CA 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3Å; F7-V24 PolarHBondContact O-N 2.88Å; F7-Y26 HydrophobicContact CD2-CD2 4.07Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 HydrophobicContact CE2-CD2 4.06Å; F7-I96 CarbonylContact C-O 3.58Å; F7-I96 VanDerWaalsContact CA-O 3.29Å; F7-I96 WeakPolarHBondContact CA-O 3.5Å; F7-M97 HydrophobicContact CD1-CB 3.86Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 3.95Å; F7-M97 HydrophobicContact CE1-CG 3.29Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.85Å
8Y98.8Very high95.6Very high9 Ų955.5 Ų55.54%0.03532%0.317CS..EExtended strand (participates in β ladder)trans-108.7142.3174.5-55.7-22.1000109.4Y6 F21 I22 A23 V66 Q69 Q95 I96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.48Å; Y8-F21 HydrophobicContact CD1-CZ 4.2Å; Y8-F21 HydrophobicContact CD2-CZ 4.15Å; Y8-F21 HydrophobicContact CG-CE2 4.35Å; Y8-F21 AromaticContact CG-CZ 3.88Å; Y8-F21 HydrophobicContact CG-CZ 3.88Å; Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.32Å; Y8-A23 HydrophobicContact CD1-CB 3.28Å; Y8-A23 HydrophobicContact CE1-CB 3.33Å; Y8-A23 HydrophobicContact CG-CB 4.33Å; Y8-V66 HydrophobicContact CE1-CG1 4.48Å; Y8-Q69 HydrophobicContact CD2-CG 3.6Å; Y8-Q69 HydrophobicContact CE2-CB 4.29Å; Y8-Q69 HydrophobicContact CE2-CG 3.71Å; Y8-Q95 WeakPolarHBondContact O-CA 3.1Å; Y8-I96 PolarHBondContact N-O 2.81Å; Y8-I96 PolarHBondContact O-N 3.22Å; Y8-Y98 AromaticContact CD2-CE1 3.99Å; Y8-Y98 HydrophobicContact CD2-CE1 3.99Å; Y8-Y98 HydrophobicContact CE1-CE1 4.21Å; Y8-Y98 AromaticContact CE2-CE1 3.46Å; Y8-Y98 HydrophobicContact CE2-CE1 3.46Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.46Å; Y8-Y98 AromaticContact CZ-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CZ 3.9Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.26Å; Y8-Y98 PolarHBondContact OH-OH 2.89Å
9T98.8Very high95.7Very high38 Ų3854.1 Ų54.123%0.23331%0.31CS..EExtended strand (participates in β ladder)trans-139.4124177.7-60.60000109.2V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4.07Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.1Å; T9-T93 HydrophobicContact CG2-CG2 3.99Å; T9-I94 WeakPolarHBondContact CA-O 3.25Å; T9-Q95 HydrophobicContact CG2-CG 4.16Å
10S98.6Very high95.8Very high3 Ų355.8 Ų55.82%0.02131%0.311CS..EExtended strand (participates in β ladder)trans-123.1117.6-177.7-69.70000109.6R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.56Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.32Å; S10-F21 WeakPolarHBondContact OG-CD2 3.21Å; S10-D73 WeakPolarHBondContact CB-OD2 3.42Å; S10-D73 WeakPolarHBondContact OG-CB 3.42Å; S10-D73 PolarHBondContact OG-OD2 3.32Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.29Å; S10-T93 WeakPolarHBondContact O-CA 3.44Å; S10-I94 PolarHBondContact N-O 2.85Å; S10-I94 PolarHBondContact O-N 2.86Å
11V98.4Very high95.9Very high46 Ų4653.4 Ų53.428%0.27930%0.298SS..EExtended strand (participates in β ladder)trans-116.4116.5-176.1-173.40000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.07Å; V11-P19 CarbonylContact O-C 3.56Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.33Å; V11-R20 PolarHBondContact N-O 2.76Å; V11-R20 PolarHBondContact O-N 3.02Å; V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.31Å; V11-T93 HydrophobicContact CG2-CG2 4.1Å
12S97.4Very high96.1Very high18 Ų1850.4 Ų50.413%0.12627%0.273CS..  trans-68.114517575.70000110.8S91 H92S12-S91 PolarHBondContact O-OG 3.17Å; S12-H92 PolarHBondContact N-O 2.93Å; S12-H92 PolarHBondContact OG-N 3.04Å; S12-H92 PolarHBondContact OG-O 3.32Å
13R95.6Very high96.2Very high67 Ų6748.2 Ų48.225%0.25326%0.264SS..  trans-129.573.6-175.5-62.9-172.3-77-160.8-10.6111G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.83Å; R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 2.95Å; R13-E18 PolarHBondContact NE-O 3.22Å; R13-E18 PolarHBondContact NH2-O 3.44Å; R13-D38 IonicContact CZ-OD1 3.46Å; R13-D38 IonicContact CZ-OD2 3.35Å; R13-D38 VanDerWaalsContact NH1-CG 3.29Å; R13-D38 IonicContact NH1-OD1 3.79Å; R13-D38 PolarHBondContact NH1-OD1 3.13Å; R13-D38 IonicContact NH1-OD2 2.71Å; R13-D38 PolarHBondContact NH1-OD2 2.82Å; R13-D38 IonicContact NH2-OD1 3.54Å; R13-D38 PolarHBondContact NH2-OD1 3.25Å
14P90.6Very high96.2Very high47 Ų4748.6 Ų48.631%0.30527%0.265SS..THydrogen-bonded Turntrans-50.2128.5-179.8-25.433.3000111.8R16 E88 G90P14-R16 PolarHBondContact O-N 2.74Å; P14-R16 VanDerWaalsContact O-N 3.14Å; P14-E88 WeakPolarHBondContact CB-O 3.25Å; P14-E88 WeakPolarHBondContact CG-O 3.04Å; P14-G90 WeakPolarHBondContact CG-O 3.4Å
15G88.3Confident96.2Very high92 Ų9248.6 Ų48.695%0.94827%0.265SS*.THydrogen-bonded Turntrans68.73.7-17900000116.2R13R13-G15 PolarHBondContact O-N 2.83Å
16R88.1Confident96.2Very high214 Ų21449 Ų4981%0.80827%0.267SS*.SBendtrans-125.520.8-177.4-57.8-177.1-177.8-161.60.3113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 2.95Å; P14-R16 PolarHBondContact O-N 2.74Å; P14-R16 VanDerWaalsContact O-N 3.14Å
17G88.8Confident96.2Very high62 Ų6248.7 Ų48.764%0.63927%0.266SS*.SBendtrans95.2-154174.800000114
18E92.8Very high96.1Very high94 Ų9446.7 Ų46.744%0.43926%0.259SS..SBendtrans-64.9151.5-177.3-66.5-64.4160.600112.2R13 R74R13-E18 PolarHBondContact NE-O 3.22Å; R13-E18 PolarHBondContact NH2-O 3.44Å; E18-R74 IonicContact OE1-CZ 3.17Å; E18-R74 IonicContact OE1-NH1 3.01Å; E18-R74 PolarHBondContact OE1-NH1 3.02Å; E18-R74 IonicContact OE1-NH2 3.96Å; E18-R74 PolarHBondContact OE1-NH2 2.83Å; E18-R74 WeakPolarHBondContact OE2-CD 3.44Å; E18-R74 IonicContact OE2-CZ 3.46Å; E18-R74 IonicContact OE2-NE 2.76Å; E18-R74 PolarHBondContact OE2-NE 3.41Å; E18-R74 IonicContact OE2-NH1 3.15Å; E18-R74 PolarHBondContact OE2-NH1 3.48Å; E18-R74 IonicContact OE2-NH2 2.68Å
19P96.3Very high95.9Very high29 Ų2953.8 Ų53.819%0.18830%0.297CS..PPolyproline II helixtrans-52.6144.9171.8-25.435.1000112.2V11 R74 L77V11-P19 CarbonylContact O-C 3.56Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.33Å; P19-R74 HydrophobicContact CG-CB 4.35Å; P19-R74 HydrophobicContact CG-CG 4.23Å; P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 3.64Å
20R98Very high95.8Very high88 Ų8854.8 Ų54.833%0.33230%0.304SS..EExtended strand (participates in β ladder)trans-80.5128.2170.1-172.9177.6178.8-175.4-1.7108.5S10 V11 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.56Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.32Å; V11-R20 PolarHBondContact N-O 2.76Å; V11-R20 PolarHBondContact O-N 3.02Å; R20-I22 HydrophobicContact CG-CG1 4.4Å; R20-D36 IonicContact CZ-OD1 3.96Å; R20-D36 IonicContact CZ-OD2 3.65Å; R20-D36 IonicContact NE-OD1 3.49Å; R20-D36 PolarHBondContact NE-OD1 3.08Å; R20-D36 VanDerWaalsContact NE-OD1 3.17Å; R20-D36 IonicContact NE-OD2 3.56Å; R20-D36 IonicContact NH2-OD1 2.83Å; R20-D36 PolarHBondContact NH2-OD1 3.11Å; R20-D36 IonicContact NH2-OD2 3.61Å; R20-D36 PolarHBondContact NH2-OD2 3.02Å; R20-S37 WeakPolarHBondContact CA-OG 3.37Å; R20-D38 VanDerWaalsContact CD-OD2 3.31Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 IonicContact NE-OD2 3.3Å
21F98.6Very high95.8Very high5 Ų557.1 Ų57.12%0.02231%0.314CS..EExtended strand (participates in β ladder)trans-114.5126.6176.3-179.9-86.1000110Y8 T9 S10 A23 F35 S37 V66 Q69 S70 D73Y8-F21 HydrophobicContact CD1-CZ 4.2Å; Y8-F21 HydrophobicContact CD2-CZ 4.15Å; Y8-F21 HydrophobicContact CG-CE2 4.35Å; Y8-F21 AromaticContact CG-CZ 3.88Å; Y8-F21 HydrophobicContact CG-CZ 3.88Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; S10-F21 WeakPolarHBondContact OG-CD2 3.21Å; F21-A23 HydrophobicContact CE1-CB 3.64Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.73Å; F21-F35 HydrophobicContact CD1-CE1 3.73Å; F21-F35 HydrophobicContact CE1-CD1 4.03Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; F21-S37 PolarHBondContact N-OG 2.81Å; F21-S37 PolarHBondContact O-N 2.58Å; F21-S37 PolarHBondContact O-OG 3.05Å; F21-V66 HydrophobicContact CE1-CB 4.02Å; F21-Q69 HydrophobicContact CE2-CB 4.35Å; F21-Q69 HydrophobicContact CE2-CG 3.94Å; F21-Q69 HydrophobicContact CZ-CB 4.17Å; F21-Q69 HydrophobicContact CZ-CG 4.03Å; F21-S70 VanDerWaalsContact CG-CB 3.47Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.01Å
22I98.8Very high95.8Very high36 Ų3655 Ų5519%0.18530%0.301CS..EExtended strand (participates in β ladder)trans-123.4133.2173.8-59174.6000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.32Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.1Å; R20-I22 HydrophobicContact CG-CG1 4.4Å; I22-V24 HydrophobicContact CG2-CG1 4.28Å; I22-F35 WeakPolarHBondContact CA-O 3.31Å
23A98.8Very high95.9Very high1 Ų154.1 Ų54.11%0.00830%0.295CS..EExtended strand (participates in β ladder)trans-124137.3170.300000110.3F7 Y8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.37Å; Y8-A23 HydrophobicContact CD1-CB 3.28Å; Y8-A23 HydrophobicContact CE1-CB 3.33Å; Y8-A23 HydrophobicContact CG-CB 4.33Å; F21-A23 HydrophobicContact CE1-CB 3.64Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; A23-R34 CarbonylContact O-C 3.51Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.4Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 2.88Å; A23-F35 PolarHBondContact O-N 3.27Å; A23-V66 HydrophobicContact CB-CG1 4Å
24V98.9Very high96Very high21 Ų2154 Ų5413%0.12730%0.295CS..EExtended strand (participates in β ladder)trans-135.3144.7174.3-62.90000110.1Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3Å; F7-V24 PolarHBondContact O-N 2.88Å; I22-V24 HydrophobicContact CG2-CG1 4.28Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.42Å; V24-R34 HydrophobicContact CG1-CB 4.45Å; V24-R34 HydrophobicContact CG1-CG 4.14Å
25G98.7Very high96.4Very high0 Ų052 Ų520%028%0.281CS..EExtended strand (participates in β ladder)trans-124.1140176.700000110.9R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.36Å; G25-Q31 WeakPolarHBondContact O-CA 3Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 3.36Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 2.85Å
26Y98.8Very high96.9Very high71 Ų7148.6 Ų48.628%0.27824%0.241SC..EExtended strand (participates in β ladder)trans-124.4138.3177.9-71.7-99.5000110.2M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.48Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 HydrophobicContact CD2-CD2 4.07Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 HydrophobicContact CE2-CD2 4.06Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3.22Å; Y26-Q31 HydrophobicContact CD1-CB 3.96Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.37Å; Y26-Q31 HydrophobicContact CE2-CG 4.17Å
27V98.4Very high97.4Very high0 Ų039.2 Ų39.20%021%0.209CC..EExtended strand (participates in β ladder)trans-108.5119.6158.9174.90000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; V27-D29 PolarHBondContact O-N 3.43Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 PolarHBondContact O-N 3.43Å; V27-F32 HydrophobicContact CG2-CD1 3.86Å; V27-F32 HydrophobicContact CG2-CE1 3.91Å; V27-F32 HydrophobicContact CG2-CG 4.42Å; V27-W50 HydrophobicContact CB-CH2 4.34Å; V27-W50 HydrophobicContact CB-CZ2 4.43Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V27-Y170 HydrophobicContact CG2-CD2 3.9Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CG 4.47Å; V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å
28D96.7Very high97.8Very high39 Ų3940.1 Ų40.121%0.20920%0.199CC..THydrogen-bonded Turntrans48.5-122.6-163.6-57.9-37.9000110.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.6Å; H2-D28 IonicContact CG-OD2 3.36Å; H2-D28 IonicContact ND1-OD1 3.42Å; H2-D28 IonicContact ND1-OD2 3.5Å; H2-D28 PolarHBondContact ND1-OD2 3.48Å; S3-D28 PolarHBondContact N-OD1 3.23Å; S3-D28 PolarHBondContact O-N 2.9Å; S3-D28 PolarHBondContact OG-OD1 3.07Å
29D95.1Very high98Very high158 Ų15837.1 Ų37.185%0.84519%0.19SC*.THydrogen-bonded Turntrans-96.38.1179.4-59.8-53.9000113.2V27V27-D29 PolarHBondContact O-N 3.43Å
30T97.2Very high98Very high60 Ų6041.2 Ų41.237%0.36823%0.227SC..EExtended strand (participates in β ladder)trans-102.5116.3-177.2-580000111.2Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.22Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 PolarHBondContact O-N 3.43Å; T30-F32 PolarHBondContact O-N 3.23Å; T30-A48 HydrophobicContact CG2-CB 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å
31Q98.2Very high97.8Very high52 Ų5239.6 Ų39.624%0.24323%0.229CC..EExtended strand (participates in β ladder)trans-67125.4172.3-167.7-179.2-100110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3Å; Y26-Q31 HydrophobicContact CD1-CB 3.96Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.37Å; Y26-Q31 HydrophobicContact CE2-CG 4.17Å; Q31-V33 PolarHBondContact NE2-O 2.78Å; Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.39Å; Q31-R47 CarbonylContact O-C 3.48Å
32F98.4Very high97.7Very high0 Ų043.7 Ų43.70%025%0.248CC..EExtended strand (participates in β ladder)trans-116.7-22.7-178.377.5-80.6000114M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.21Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 3.36Å; V27-F32 HydrophobicContact CG2-CD1 3.86Å; V27-F32 HydrophobicContact CG2-CE1 3.91Å; V27-F32 HydrophobicContact CG2-CG 4.42Å; T30-F32 PolarHBondContact O-N 3.23Å; F32-R47 PolarHBondContact O-N 3.09Å; F32-A48 HydrophobicContact CB-CB 4.3Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.15Å; F32-W50 HydrophobicContact CD1-CH2 4.28Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.15Å; F32-W50 AromaticContact CG-CH2 3.52Å; F32-W50 HydrophobicContact CG-CH2 3.52Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.89Å; F32-I51 HydrophobicContact CD2-CG1 3.94Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.17Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 AromaticContact CE2-CD2 3.96Å; F32-Y170 HydrophobicContact CE2-CD2 3.96Å; F32-Y170 AromaticContact CE2-CE2 3.5Å; F32-Y170 HydrophobicContact CE2-CE2 3.5Å; F32-Y170 VanDerWaalsContact CE2-CE2 3.5Å; F32-Y170 AromaticContact CE2-CZ 3.83Å; F32-Y170 HydrophobicContact CZ-CD2 4.01Å; F32-Y170 AromaticContact CZ-CE2 3.59Å; F32-Y170 HydrophobicContact CZ-CE2 3.59Å
33V98.6Very high97.6Very high1 Ų149.2 Ų49.21%0.00627%0.266CS..EExtended strand (participates in β ladder)trans-139.7153.5177-72.70000112.8Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4Å; V24-V33 WeakPolarHBondContact CA-O 3.42Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 2.85Å; Q31-V33 PolarHBondContact NE2-O 2.78Å; V33-M44 HydrophobicContact CB-CG 4.16Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.22Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.2Å; V33-E45 WeakPolarHBondContact CA-O 3.42Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.6Very high97.6Very high64 Ų6449.6 Ų49.624%0.24227%0.268CS..EExtended strand (participates in β ladder)trans-147.7141.7172.8-179.2173.2174.387.65.8111.6A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.51Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.4Å; V24-R34 HydrophobicContact CG1-CB 4.45Å; V24-R34 HydrophobicContact CG1-CG 4.14Å; R34-D36 IonicContact CZ-OD2 3.78Å; R34-D36 IonicContact NH2-OD2 3.36Å; R34-D36 PolarHBondContact NH2-OD2 3.25Å; R34-E45 PolarHBondContact N-O 3.2Å; R34-E45 PolarHBondContact O-N 2.92Å; R34-R47 HydrophobicContact CB-CG 3.8Å
35F98.8Very high97.6Very high4 Ų451.3 Ų51.32%0.01828%0.275CS..EExtended strand (participates in β ladder)trans-126.9144.5164174.3-82.4000109.6F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.73Å; F21-F35 HydrophobicContact CD1-CE1 3.73Å; F21-F35 HydrophobicContact CE1-CD1 4.03Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; I22-F35 WeakPolarHBondContact CA-O 3.31Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 2.88Å; A23-F35 PolarHBondContact O-N 3.27Å; F35-Q42 VanDerWaalsContact CE2-C 3.46Å; F35-Q42 HydrophobicContact CE2-CB 4.49Å; F35-Q42 WeakPolarHBondContact CE2-O 3.38Å; F35-R43 WeakPolarHBondContact CD2-O 3.47Å; F35-M44 HydrophobicContact CB-CE 4.26Å; F35-M44 HydrophobicContact CB-SD 3.98Å; F35-V66 HydrophobicContact CB-CG2 4.03Å; F35-V66 HydrophobicContact CD1-CG2 4.13Å; F35-V66 HydrophobicContact CD2-CG2 3.41Å; F35-V66 VanDerWaalsContact CD2-CG2 3.41Å; F35-V66 HydrophobicContact CE1-CG2 4.49Å; F35-V66 HydrophobicContact CE2-CG2 3.81Å; F35-V66 HydrophobicContact CG-CB 4.33Å; F35-V66 HydrophobicContact CG-CG2 3.59Å; F35-V66 HydrophobicContact CZ-CG2 4.35Å; F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.2Å
36D98.6Very high97.6Very high21 Ų2153.3 Ų53.311%0.11229%0.288CS..EExtended strand (participates in β ladder)trans-138.5122.5173.3-161.3-35.4000109.1R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.96Å; R20-D36 IonicContact CZ-OD2 3.65Å; R20-D36 IonicContact NE-OD1 3.49Å; R20-D36 PolarHBondContact NE-OD1 3.08Å; R20-D36 VanDerWaalsContact NE-OD1 3.17Å; R20-D36 IonicContact NE-OD2 3.56Å; R20-D36 IonicContact NH2-OD1 2.83Å; R20-D36 PolarHBondContact NH2-OD1 3.11Å; R20-D36 IonicContact NH2-OD2 3.61Å; R20-D36 PolarHBondContact NH2-OD2 3.02Å; R34-D36 IonicContact CZ-OD2 3.78Å; R34-D36 IonicContact NH2-OD2 3.36Å; R34-D36 PolarHBondContact NH2-OD2 3.25Å; D36-D38 PolarHBondContact O-N 3.45Å; D36-D38 PolarHBondContact OD1-N 3.35Å; D36-A39 HydrophobicContact CB-CB 4.13Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 2.7Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S97.9Very high97.5Very high18 Ų1854.9 Ų54.913%0.12629%0.293CS..THydrogen-bonded Turntrans-64.6-23-179650000113.1R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.37Å; F21-S37 PolarHBondContact N-OG 2.81Å; F21-S37 PolarHBondContact O-N 2.58Å; F21-S37 PolarHBondContact O-OG 3.05Å; S37-Q42 PolarHBondContact O-NE2 2.82Å
38D97.1Very high97.4Very high81 Ų8155.1 Ų55.143%0.43330%0.295SS..THydrogen-bonded Turntrans-88.2-7.3179.2-70.1-0.2000112.2R13 R20 D36R13-D38 IonicContact CZ-OD1 3.46Å; R13-D38 IonicContact CZ-OD2 3.35Å; R13-D38 VanDerWaalsContact NH1-CG 3.29Å; R13-D38 IonicContact NH1-OD1 3.79Å; R13-D38 PolarHBondContact NH1-OD1 3.13Å; R13-D38 IonicContact NH1-OD2 2.71Å; R13-D38 PolarHBondContact NH1-OD2 2.82Å; R13-D38 IonicContact NH2-OD1 3.54Å; R13-D38 PolarHBondContact NH2-OD1 3.25Å; R20-D38 VanDerWaalsContact CD-OD2 3.31Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 IonicContact NE-OD2 3.3Å; D36-D38 PolarHBondContact O-N 3.45Å; D36-D38 PolarHBondContact OD1-N 3.35Å
39A97.1Very high97.4Very high31 Ų3158.3 Ų58.326%0.25632%0.318SS..SBendtrans-72.4144.4175.400000111.1D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.13Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 2.7Å; D36-A39 VanDerWaalsContact O-N 3.12Å; A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.06Å; A39-Q42 WeakPolarHBondContact O-CG 3.42Å; A39-Q42 PolarHBondContact O-N 2.9Å
40A96.3Very high97.4Very high115 Ų11551.6 Ų51.695%0.9528%0.281SS*.THydrogen-bonded Turntrans-62-31.9179.700000113.4
41S94.3Very high97.4Very high53 Ų5348.8 Ų48.837%0.37126%0.263SS..THydrogen-bonded Turntrans-69.8-35.2178.359.70000112.1A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.06Å; S41-R43 WeakPolarHBondContact O-CG 3.18Å; S41-R43 PolarHBondContact O-N 2.86Å; S41-R43 VanDerWaalsContact O-N 3.17Å; S41-E45 PolarHBondContact OG-OE1 2.9Å
42Q95.9Very high97.3Very high91 Ų9152.3 Ų52.343%0.42528%0.28SS..  trans39.448.5-168.4-60.1-169.8-36.200112F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.46Å; F35-Q42 HydrophobicContact CE2-CB 4.49Å; F35-Q42 WeakPolarHBondContact CE2-O 3.38Å; S37-Q42 PolarHBondContact O-NE2 2.82Å; A39-Q42 WeakPolarHBondContact O-CG 3.42Å; A39-Q42 PolarHBondContact O-N 2.9Å; Q42-K67 WeakPolarHBondContact O-CE 3.3Å; Q42-K67 PolarHBondContact O-NZ 3.22Å
43R98.1Very high97.1Very high153 Ų15358.1 Ų58.158%0.57731%0.307SS*.SBendtrans-127.3156.9179-79.2179.4173.7159.5-1110.4F35 S41 T63F35-R43 WeakPolarHBondContact CD2-O 3.47Å; S41-R43 WeakPolarHBondContact O-CG 3.18Å; S41-R43 PolarHBondContact O-N 2.86Å; S41-R43 VanDerWaalsContact O-N 3.17Å; R43-T63 HydrophobicContact CB-CG2 4.47Å; R43-T63 HydrophobicContact CG-CG2 4.13Å
44M98.4Very high97.1Very high8 Ų858.6 Ų58.64%0.03931%0.309CS..  trans-68.2129.3166.9-173.163.682.200108.2V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.16Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.22Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.2Å; F35-M44 HydrophobicContact CB-CE 4.26Å; F35-M44 HydrophobicContact CB-SD 3.98Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; M44-E62 HydrophobicContact CB-CB 4.02Å; M44-E62 HydrophobicContact CE-CB 4.41Å; M44-E62 HydrophobicContact CG-CB 4.01Å; M44-T63 PolarHBondContact N-OG1 3.26Å; M44-V66 HydrophobicContact CE-CB 4.42Å; M44-V66 HydrophobicContact CE-CG1 3.35Å; M44-V66 HydrophobicContact CE-CG2 4.27Å
45E98.3Very high97Very high57 Ų5756.9 Ų56.927%0.26631%0.312SS..EExtended strand (participates in β ladder)trans-119.8142.6-175.4-63.4178172.100111.1V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.42Å; R34-E45 PolarHBondContact N-O 3.2Å; R34-E45 PolarHBondContact O-N 2.92Å; S41-E45 PolarHBondContact OG-OE1 2.9Å; E45-R47 IonicContact OE2-CZ 3.69Å; E45-R47 IonicContact OE2-NH1 3.7Å; E45-R47 PolarHBondContact OE2-NH1 2.85Å; E45-R47 VanDerWaalsContact OE2-NH1 3.08Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 2.79Å
46P98.1Very high96.9Very high42 Ų4260.9 Ų60.927%0.27334%0.338SS..EExtended strand (participates in β ladder)trans-66.4147.6174.228.6-34.7000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.58Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å
47R98.1Very high96.9Very high105 Ų10566.7 Ų66.740%0.39636%0.364SS..SBendtrans-129.41.6173.4-64.6-63.5-179.1-99.42.1113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.39Å; Q31-R47 CarbonylContact O-C 3.48Å; F32-R47 PolarHBondContact O-N 3.09Å; R34-R47 HydrophobicContact CB-CG 3.8Å; E45-R47 IonicContact OE2-CZ 3.69Å; E45-R47 IonicContact OE2-NH1 3.7Å; E45-R47 PolarHBondContact OE2-NH1 2.85Å; E45-R47 VanDerWaalsContact OE2-NH1 3.08Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 2.79Å
48A96.3Very high96.8Very high5 Ų566.5 Ų66.54%0.04136%0.361CS..SBendtrans-139.1143.9171.500000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.48Å; F32-A48 HydrophobicContact CB-CB 4.3Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.11Å; A48-W50 PolarHBondContact O-N 2.91Å; A48-I51 WeakPolarHBondContact O-CG2 3.37Å; A48-I51 PolarHBondContact O-N 3.36Å
49P96.1Very high96.9Very high106 Ų10664.6 Ų64.669%0.68835%0.348SS*.G310 helixtrans-58.8-35.9-176.7-26.735000113.9I51 E52P49-I51 PolarHBondContact O-N 2.87Å; P49-E52 WeakPolarHBondContact O-CB 3.35Å; P49-E52 PolarHBondContact O-N 3.49Å; P49-E52 VanDerWaalsContact O-N 3.13Å
50W95.6Very high97Very high17 Ų1766.5 Ų66.56%0.06435%0.354CS..G310 helixtrans-69.5-16.4-176.856.5-105.7000114.2V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.34Å; V27-W50 HydrophobicContact CB-CZ2 4.43Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.15Å; F32-W50 HydrophobicContact CD1-CH2 4.28Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.15Å; F32-W50 AromaticContact CG-CH2 3.52Å; F32-W50 HydrophobicContact CG-CH2 3.52Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.11Å; A48-W50 PolarHBondContact O-N 2.91Å; W50-Q53 VanDerWaalsContact O-CG 3.32Å; W50-Q53 WeakPolarHBondContact O-CG 3.49Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.99Å; W50-Y170 HydrophobicContact CZ3-CD1 3.99Å; W50-Y170 AromaticContact CZ3-CG 3.87Å; W50-Y170 HydrophobicContact CZ3-CG 3.87Å; W50-N173 HydrophobicContact CE3-CB 4.2Å; W50-T177 VanDerWaalsContact CD1-OG1 3.31Å; W50-L178 HydrophobicContact CH2-CD1 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.89Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å
51I97.4Very high97Very high0 Ų065.2 Ų65.20%033%0.328CS..G310 helixtrans-86.1-19.3174.6-165.570.3000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.89Å; F32-I51 HydrophobicContact CD2-CG1 3.94Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.17Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; P46-I51 HydrophobicContact CB-CG2 3.58Å; A48-I51 WeakPolarHBondContact O-CG2 3.37Å; A48-I51 PolarHBondContact O-N 3.36Å; P49-I51 PolarHBondContact O-N 2.87Å; I51-Q53 PolarHBondContact O-N 3.13Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.3Å; I51-E54 PolarHBondContact O-N 3.18Å; I51-Y58 HydrophobicContact CD1-CE1 4.16Å; I51-Y58 HydrophobicContact CG1-CE1 4.19Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.47Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å
52E95.5Very high97.2Very high126 Ų12663.6 Ų63.659%0.58932%0.315SS*.THydrogen-bonded Turntrans-64.1-19.7-178.1-62.6-179-173.100113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.97Å; P49-E52 WeakPolarHBondContact O-CB 3.35Å; P49-E52 PolarHBondContact O-N 3.49Å; P49-E52 VanDerWaalsContact O-N 3.13Å; E52-E54 PolarHBondContact O-N 3.46Å
53Q94.8Very high97.3Very high122 Ų12259.9 Ų59.957%0.5730%0.298SS*.THydrogen-bonded Turntrans-71.4-12.6174.873.2-171.24000113.9W50 I51 N173W50-Q53 VanDerWaalsContact O-CG 3.32Å; W50-Q53 WeakPolarHBondContact O-CG 3.49Å; I51-Q53 PolarHBondContact O-N 3.13Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; Q53-N173 VanDerWaalsContact NE2-CB 3.28Å; Q53-N173 PolarHBondContact NE2-ND2 3.11Å; Q53-N173 PolarHBondContact NE2-OD1 3.49Å
54E96.9Very high97.4Very high11 Ų1160 Ų605%0.05130%0.298CS..SBendtrans-66.2139.1174.4-69.2-62.8159.200111.4I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.3Å; I51-E54 PolarHBondContact O-N 3.18Å; E52-E54 PolarHBondContact O-N 3.46Å; E54-Y58 HydrophobicContact CB-CD1 3.39Å; E54-Y58 HydrophobicContact CB-CE1 4.02Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.84Å; E54-Y58 HydrophobicContact CG-CE1 4.06Å; E54-Y58 HydrophobicContact CG-CG 4.12Å; E54-W59 HydrophobicContact CB-CZ2 4.45Å; E54-W59 PolarHBondContact O-NE1 2.66Å; E54-R169 IonicContact OE1-CZ 3.88Å; E54-R169 IonicContact OE1-NE 3.6Å; E54-R169 PolarHBondContact OE1-NE 3.18Å; E54-R169 IonicContact OE1-NH2 2.7Å; E54-R169 PolarHBondContact OE1-NH2 3.31Å; E54-R169 IonicContact OE2-CZ 3.48Å; E54-R169 IonicContact OE2-NE 3.65Å; E54-R169 PolarHBondContact OE2-NE 3.29Å; E54-R169 IonicContact OE2-NH2 3.08Å; E54-R169 PolarHBondContact OE2-NH2 3Å; E54-N173 PolarHBondContact OE1-ND2 3.36Å
55G96.8Very high97.3Very high29 Ų2962.6 Ų62.630%0.29931%0.312SS..  trans-71.3167.4-175.900000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 3.37Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 2.96Å
56P97.1Very high97.3Very high87 Ų8759.9 Ų59.957%0.56530%0.3SS*.Hα-helixtrans-58.6-32.3-179.324.1-33000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.92Å; P56-W59 PolarHBondContact O-N 3.34Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 2.78Å
57E97.8Very high97.3Very high143 Ų14361.7 Ų61.767%0.66830%0.303SS*.Hα-helixtrans-62.5-35.9178-62.877.9-169.500112.3G55 Q61G55-E57 PolarHBondContact O-N 3.37Å; E57-Q61 VanDerWaalsContact O-CB 3.28Å; E57-Q61 WeakPolarHBondContact O-CB 3.31Å; E57-Q61 PolarHBondContact O-N 3.46Å
58Y97.6Very high97.3Very high14 Ų1459.5 Ų59.56%0.05531%0.308CS..Hα-helixtrans-64.1-51.3175.2167.9-100.2000110.6I51 E54 G55 P56 D60 Q61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.16Å; I51-Y58 HydrophobicContact CG1-CE1 4.19Å; E54-Y58 HydrophobicContact CB-CD1 3.39Å; E54-Y58 HydrophobicContact CB-CE1 4.02Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.84Å; E54-Y58 HydrophobicContact CG-CE1 4.06Å; E54-Y58 HydrophobicContact CG-CG 4.12Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.92Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 2.97Å; Y58-Q61 PolarHBondContact O-N 2.82Å; Y58-E62 HydrophobicContact CD2-CG 3.99Å; Y58-E62 HydrophobicContact CE1-CG 4.14Å; Y58-E62 HydrophobicContact CE2-CG 3.51Å; Y58-E62 HydrophobicContact CG-CG 4.48Å; Y58-E62 WeakPolarHBondContact O-CG 3.25Å; Y58-E62 PolarHBondContact O-N 3.48Å; Y58-W166 AromaticContact CD2-CH2 3.47Å; Y58-W166 HydrophobicContact CD2-CH2 3.47Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.47Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 AromaticContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CE3 4.44Å; Y58-W166 AromaticContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.88Å; Y58-W166 HydrophobicContact CE2-CZ3 3.88Å; Y58-Y170 HydrophobicContact CE2-CE1 4.49Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.32Å; Y58-Y170 PolarHBondContact OH-OH 2.87Å
59W98.4Very high97.4Very high41 Ų4161.2 Ų61.216%0.15532%0.315CS..Hα-helixtrans-63.4-38.4-178.6-64.4112.1000112.8V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.47Å; E54-W59 HydrophobicContact CB-CZ2 4.45Å; E54-W59 PolarHBondContact O-NE1 2.66Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 2.96Å; P56-W59 PolarHBondContact O-N 3.34Å; W59-T63 VanDerWaalsContact O-CB 3.23Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 3.18Å; W59-T63 PolarHBondContact O-OG1 2.83Å
60D98.3Very high97.5Very high71 Ų7157 Ų5738%0.3829%0.288SS..Hα-helixtrans-65.6-43.9174.5-84.3-9.5000111.6P56 Y58 T63 R64P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 2.78Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 2.97Å; D60-T63 PolarHBondContact O-N 3.12Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.04Å; D60-R64 PolarHBondContact O-N 3.05Å
61Q97.9Very high97.6Very high89 Ų8961.2 Ų61.242%0.41631%0.309SS..Hα-helixtrans-65.5-46.9178.5-174.659.650.300111.5E57 Y58 T63 R64 N65E57-Q61 VanDerWaalsContact O-CB 3.28Å; E57-Q61 WeakPolarHBondContact O-CB 3.31Å; E57-Q61 PolarHBondContact O-N 3.46Å; Y58-Q61 PolarHBondContact O-N 2.82Å; Q61-T63 VanDerWaalsContact C-N 3.32Å; Q61-T63 PolarHBondContact O-N 3.24Å; Q61-R64 PolarHBondContact O-N 3.27Å; Q61-N65 PolarHBondContact NE2-OD1 2.87Å; Q61-N65 PolarHBondContact O-N 2.74Å; Q61-N65 PolarHBondContact O-ND2 2.81Å; Q61-N65 PolarHBondContact O-OD1 3.37Å
62E98.1Very high97.6Very high19 Ų1964.5 Ų64.59%0.08933%0.328CS..Hα-helixtrans-62.8-40.5178.2-72.2-57.9100.100111.5M44 Y58 R64 N65 V66M44-E62 HydrophobicContact CB-CB 4.02Å; M44-E62 HydrophobicContact CE-CB 4.41Å; M44-E62 HydrophobicContact CG-CB 4.01Å; Y58-E62 HydrophobicContact CD2-CG 3.99Å; Y58-E62 HydrophobicContact CE1-CG 4.14Å; Y58-E62 HydrophobicContact CE2-CG 3.51Å; Y58-E62 HydrophobicContact CG-CG 4.48Å; Y58-E62 WeakPolarHBondContact O-CG 3.25Å; Y58-E62 PolarHBondContact O-N 3.48Å; E62-R64 PolarHBondContact O-N 2.75Å; E62-N65 PolarHBondContact O-N 2.75Å; E62-N65 PolarHBondContact OE1-ND2 3.17Å; E62-V66 WeakPolarHBondContact O-CG2 3.35Å; E62-V66 PolarHBondContact O-N 3.46Å
63T98.6Very high97.7Very high12 Ų1258.5 Ų58.57%0.07430%0.3CS..Hα-helixtrans-60.9-43.4174-62.80000111.8R43 M44 W59 D60 Q61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.47Å; R43-T63 HydrophobicContact CG-CG2 4.13Å; M44-T63 PolarHBondContact N-OG1 3.26Å; W59-T63 VanDerWaalsContact O-CB 3.23Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 3.18Å; W59-T63 PolarHBondContact O-OG1 2.83Å; D60-T63 PolarHBondContact O-N 3.12Å; Q61-T63 VanDerWaalsContact C-N 3.32Å; Q61-T63 PolarHBondContact O-N 3.24Å; T63-V66 WeakPolarHBondContact O-CG2 3.49Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CB 3.35Å; T63-K67 WeakPolarHBondContact O-CG 3.19Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.08Å
64R98.5Very high97.9Very high156 Ų15658 Ų5859%0.58929%0.293SS*.Hα-helixtrans-64.2-42.8176.9-73.3173.7-164.5158.77.3111.4D60 Q61 E62 K67 A68D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.04Å; D60-R64 PolarHBondContact O-N 3.05Å; Q61-R64 PolarHBondContact O-N 3.27Å; E62-R64 PolarHBondContact O-N 2.75Å; R64-K67 PolarHBondContact O-N 2.84Å; R64-A68 WeakPolarHBondContact O-CB 3.14Å; R64-A68 PolarHBondContact O-N 3.17Å
65N97.6Very high97.9Very high62 Ų6261.8 Ų61.833%0.33232%0.317SS..Hα-helixtrans-59.2-51.1179.5-68.4-18.5000111.2Q61 E62 K67 A68 Q69Q61-N65 PolarHBondContact NE2-OD1 2.87Å; Q61-N65 PolarHBondContact O-N 2.74Å; Q61-N65 PolarHBondContact O-ND2 2.81Å; Q61-N65 PolarHBondContact O-OD1 3.37Å; E62-N65 PolarHBondContact O-N 2.75Å; E62-N65 PolarHBondContact OE1-ND2 3.17Å; N65-K67 VanDerWaalsContact C-N 3.35Å; N65-K67 PolarHBondContact O-N 2.68Å; N65-A68 PolarHBondContact O-N 3.01Å; N65-Q69 PolarHBondContact O-N 2.76Å
66V98.1Very high97.9Very high0 Ų063.3 Ų63.30%032%0.318CS..Hα-helixtrans-69.2-31.5-179.6-63.80000113Y8 F21 A23 F35 M44 E62 T63 Q69 S70Y8-V66 HydrophobicContact CE1-CG1 4.48Å; F21-V66 HydrophobicContact CE1-CB 4.02Å; A23-V66 HydrophobicContact CB-CG1 4Å; F35-V66 HydrophobicContact CB-CG2 4.03Å; F35-V66 HydrophobicContact CD1-CG2 4.13Å; F35-V66 HydrophobicContact CD2-CG2 3.41Å; F35-V66 VanDerWaalsContact CD2-CG2 3.41Å; F35-V66 HydrophobicContact CE1-CG2 4.49Å; F35-V66 HydrophobicContact CE2-CG2 3.81Å; F35-V66 HydrophobicContact CG-CB 4.33Å; F35-V66 HydrophobicContact CG-CG2 3.59Å; F35-V66 HydrophobicContact CZ-CG2 4.35Å; M44-V66 HydrophobicContact CE-CB 4.42Å; M44-V66 HydrophobicContact CE-CG1 3.35Å; M44-V66 HydrophobicContact CE-CG2 4.27Å; E62-V66 WeakPolarHBondContact O-CG2 3.35Å; E62-V66 PolarHBondContact O-N 3.46Å; T63-V66 WeakPolarHBondContact O-CG2 3.49Å; V66-Q69 PolarHBondContact O-N 3.03Å; V66-S70 WeakPolarHBondContact O-CB 3.19Å; V66-S70 PolarHBondContact O-N 3.06Å
67K98.3Very high98Very high81 Ų8159.6 Ų59.635%0.35229%0.294SS..Hα-helixtrans-66.4-42.9172-75.5-175-179.6-174.80111.7F35 Q42 T63 R64 N65 Q69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.2Å; Q42-K67 WeakPolarHBondContact O-CE 3.3Å; Q42-K67 PolarHBondContact O-NZ 3.22Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CB 3.35Å; T63-K67 WeakPolarHBondContact O-CG 3.19Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.08Å; R64-K67 PolarHBondContact O-N 2.84Å; N65-K67 VanDerWaalsContact C-N 3.35Å; N65-K67 PolarHBondContact O-N 2.68Å; K67-Q69 VanDerWaalsContact C-N 3.33Å; K67-Q69 PolarHBondContact O-N 3.18Å; K67-S70 PolarHBondContact O-N 3Å; K67-S70 PolarHBondContact O-OG 3.32Å; K67-Q71 PolarHBondContact O-N 2.71Å
68A98.3Very high97.9Very high59 Ų5954.5 Ų54.549%0.48828%0.28SS..Hα-helixtrans-61.8-42.1174.900000111.6R64 N65 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.14Å; R64-A68 PolarHBondContact O-N 3.17Å; N65-A68 PolarHBondContact O-N 3.01Å; A68-Q71 PolarHBondContact O-N 3.4Å; A68-T72 PolarHBondContact O-N 3.1Å; A68-T72 VanDerWaalsContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 2.03Å; A68-T72 VanDerWaalsContact O-OG1 3.07Å
69Q98.1Very high97.9Very high40 Ų4056.2 Ų56.219%0.18729%0.292CS..Hα-helixtrans-62.1-43.9173.9-172.166.857.100111.7Y8 F21 N65 V66 K67 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.6Å; Y8-Q69 HydrophobicContact CE2-CB 4.29Å; Y8-Q69 HydrophobicContact CE2-CG 3.71Å; F21-Q69 HydrophobicContact CE2-CB 4.35Å; F21-Q69 HydrophobicContact CE2-CG 3.94Å; F21-Q69 HydrophobicContact CZ-CB 4.17Å; F21-Q69 HydrophobicContact CZ-CG 4.03Å; N65-Q69 PolarHBondContact O-N 2.76Å; V66-Q69 PolarHBondContact O-N 3.03Å; K67-Q69 VanDerWaalsContact C-N 3.33Å; K67-Q69 PolarHBondContact O-N 3.18Å; Q69-Q71 PolarHBondContact O-N 2.8Å; Q69-T72 WeakPolarHBondContact O-CA 3.2Å; Q69-T72 WeakPolarHBondContact O-CB 2.99Å; Q69-T72 PolarHBondContact O-N 2.98Å; Q69-D73 PolarHBondContact NE2-OD1 2.82Å; Q69-D73 PolarHBondContact O-N 2.93Å
70S97.8Very high97.9Very high19 Ų1954.8 Ų54.813%0.13329%0.287CS..Hα-helixtrans-58.9-33.8179.275.70000113.4F21 V66 K67 R74F21-S70 VanDerWaalsContact CG-CB 3.47Å; V66-S70 WeakPolarHBondContact O-CB 3.19Å; V66-S70 PolarHBondContact O-N 3.06Å; K67-S70 PolarHBondContact O-N 3Å; K67-S70 PolarHBondContact O-OG 3.32Å; S70-R74 WeakPolarHBondContact O-CB 3.36Å; S70-R74 PolarHBondContact O-N 3.49Å; S70-R74 VanDerWaalsContact O-N 3.1Å
71Q97.9Very high97.8Very high105 Ų10554.9 Ų54.949%0.49128%0.282SS..Hα-helixtrans-73.4-35174.9-63.2-54.5-49.600112K67 A68 Q69 V75K67-Q71 PolarHBondContact O-N 2.71Å; A68-Q71 PolarHBondContact O-N 3.4Å; Q69-Q71 PolarHBondContact O-N 2.8Å; Q71-V75 PolarHBondContact O-N 2.84Å
72T97.9Very high97.8Very high68 Ų6852.6 Ų52.642%0.41728%0.283SS..Hα-helixtrans-63.8-51.2174.2-55.20000110A68 Q69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.1Å; A68-T72 VanDerWaalsContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 2.03Å; A68-T72 VanDerWaalsContact O-OG1 3.07Å; Q69-T72 WeakPolarHBondContact O-CA 3.2Å; Q69-T72 WeakPolarHBondContact O-CB 2.99Å; Q69-T72 PolarHBondContact O-N 2.98Å; T72-R74 VanDerWaalsContact C-N 3.26Å; T72-R74 PolarHBondContact O-N 3.03Å; T72-V75 PolarHBondContact O-N 2.94Å; T72-D76 PolarHBondContact O-N 2.96Å
73D97.6Very high97.8Very high0 Ų054.6 Ų54.60%029%0.29CS..Hα-helixtrans-60.9-34.7179.3-73.719.7000112.5S10 F21 Q69 V75 D76 L77S10-D73 WeakPolarHBondContact CB-OD2 3.42Å; S10-D73 WeakPolarHBondContact OG-CB 3.42Å; S10-D73 PolarHBondContact OG-OD2 3.32Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.01Å; Q69-D73 PolarHBondContact NE2-OD1 2.82Å; Q69-D73 PolarHBondContact O-N 2.93Å; D73-V75 VanDerWaalsContact C-N 3.35Å; D73-V75 PolarHBondContact O-N 2.94Å; D73-D76 PolarHBondContact O-N 2.7Å; D73-L77 WeakPolarHBondContact O-CB 3.24Å; D73-L77 VanDerWaalsContact O-CG 3.3Å; D73-L77 WeakPolarHBondContact O-CG 3.04Å; D73-L77 PolarHBondContact O-N 3.17Å
74R97.2Very high97.7Very high111 Ų11157.2 Ų57.242%0.41930%0.299SS..Hα-helixtrans-59.3-45173173.4-165.4162154.37.2111.7E18 P19 S70 T72E18-R74 IonicContact OE1-CZ 3.17Å; E18-R74 IonicContact OE1-NH1 3.01Å; E18-R74 PolarHBondContact OE1-NH1 3.02Å; E18-R74 IonicContact OE1-NH2 3.96Å; E18-R74 PolarHBondContact OE1-NH2 2.83Å; E18-R74 WeakPolarHBondContact OE2-CD 3.44Å; E18-R74 IonicContact OE2-CZ 3.46Å; E18-R74 IonicContact OE2-NE 2.76Å; E18-R74 PolarHBondContact OE2-NE 3.41Å; E18-R74 IonicContact OE2-NH1 3.15Å; E18-R74 PolarHBondContact OE2-NH1 3.48Å; E18-R74 IonicContact OE2-NH2 2.68Å; P19-R74 HydrophobicContact CG-CB 4.35Å; P19-R74 HydrophobicContact CG-CG 4.23Å; S70-R74 WeakPolarHBondContact O-CB 3.36Å; S70-R74 PolarHBondContact O-N 3.49Å; S70-R74 VanDerWaalsContact O-N 3.1Å; T72-R74 VanDerWaalsContact C-N 3.26Å; T72-R74 PolarHBondContact O-N 3.03Å
75V97.6Very high97.6Very high92 Ų9257 Ų5756%0.55831%0.31SS*.Hα-helixtrans-69.5-40.2177.6174.90000110.5Q71 T72 D73 L77 G78 T79Q71-V75 PolarHBondContact O-N 2.84Å; T72-V75 PolarHBondContact O-N 2.94Å; D73-V75 VanDerWaalsContact C-N 3.35Å; D73-V75 PolarHBondContact O-N 2.94Å; V75-L77 PolarHBondContact O-N 2.87Å; V75-G78 PolarHBondContact O-N 2.89Å; V75-T79 PolarHBondContact O-N 3.02Å; V75-T79 PolarHBondContact O-OG1 2.8Å; V75-T79 VanDerWaalsContact O-OG1 3.04Å
76D97.9Very high97.6Very high60 Ų6057 Ų5732%0.32131%0.307SS..Hα-helixtrans-66.3-36.3179.7-70.6-19.6000111.9T72 D73 G78 T79 L80 I94T72-D76 PolarHBondContact O-N 2.96Å; D73-D76 PolarHBondContact O-N 2.7Å; D76-G78 VanDerWaalsContact C-N 3.29Å; D76-G78 PolarHBondContact O-N 2.88Å; D76-T79 PolarHBondContact O-N 2.88Å; D76-T79 VanDerWaalsContact O-N 3.13Å; D76-L80 WeakPolarHBondContact O-CB 3.47Å; D76-L80 VanDerWaalsContact O-CG 3.32Å; D76-L80 WeakPolarHBondContact O-CG 3.33Å; D76-L80 PolarHBondContact O-N 2.86Å; D76-I94 HydrophobicContact CB-CD1 3.7Å
77L97.9Very high97.4Very high9 Ų960.6 Ų60.65%0.04733%0.333CS..Hα-helixtrans-57.2-43.1173.5-82.5166000111.5P19 D73 V75 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 3.64Å; D73-L77 WeakPolarHBondContact O-CB 3.24Å; D73-L77 VanDerWaalsContact O-CG 3.3Å; D73-L77 WeakPolarHBondContact O-CG 3.04Å; D73-L77 PolarHBondContact O-N 3.17Å; V75-L77 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-CB 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.29Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.38Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.36Å
78G96.3Very high97Very high37 Ų3762.9 Ų62.938%0.38135%0.345SS..Hα-helixtrans-69.1-38.8175.800000112.8V75 D76 G82V75-G78 PolarHBondContact O-N 2.89Å; D76-G78 VanDerWaalsContact C-N 3.29Å; D76-G78 PolarHBondContact O-N 2.88Å; G78-G82 PolarHBondContact O-N 2.74Å
79T97.7Very high96.6Very high50 Ų5067 Ų6731%0.30736%0.359SS..Hα-helixtrans-65.7-48178.7-60.20000111.7V75 D76 G82 Y83V75-T79 PolarHBondContact O-N 3.02Å; V75-T79 PolarHBondContact O-OG1 2.8Å; V75-T79 VanDerWaalsContact O-OG1 3.04Å; D76-T79 PolarHBondContact O-N 2.88Å; D76-T79 VanDerWaalsContact O-N 3.13Å; T79-G82 WeakPolarHBondContact O-CA 3.36Å; T79-G82 PolarHBondContact O-N 2.96Å; T79-G82 VanDerWaalsContact O-N 3.17Å; T79-Y83 HydrophobicContact CG2-CD1 4.46Å; T79-Y83 HydrophobicContact CG2-CD2 4.44Å; T79-Y83 HydrophobicContact CG2-CE1 3.9Å; T79-Y83 HydrophobicContact CG2-CE2 3.88Å; T79-Y83 PolarHBondContact O-N 3.44Å
80L97.9Very high96.4Very high11 Ų1166.1 Ų66.16%0.05836%0.36CS..Hα-helixtrans-64.5-44.4179.3-68.7170.4000111D76 G82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.47Å; D76-L80 VanDerWaalsContact O-CG 3.32Å; D76-L80 WeakPolarHBondContact O-CG 3.33Å; D76-L80 PolarHBondContact O-N 2.86Å; L80-G82 PolarHBondContact O-N 2.9Å; L80-Y83 HydrophobicContact CD2-CD2 4.45Å; L80-Y83 PolarHBondContact O-N 3.39Å; L80-Y84 HydrophobicContact CD2-CE2 4.35Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 3.3Å; L80-I94 HydrophobicContact CD1-CD1 3.6Å; L80-I94 HydrophobicContact CD1-CG1 3.71Å; L80-Y117 HydrophobicContact CB-CD1 4.37Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.56Å; L80-Y117 HydrophobicContact CD1-CE2 3.91Å; L80-Y117 HydrophobicContact CD1-CG 3.96Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.42Å; L80-Y122 HydrophobicContact CD2-CD2 4.27Å; L80-Y122 HydrophobicContact CD2-CE1 3.73Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 VanDerWaalsContact CD2-OH 3.28Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.42Å
81R96.9Very high96.3Very high72 Ų7268.6 Ų68.627%0.27238%0.377SS..Hα-helixtrans-51.6-42.7172.9-172.5-172.270171.911.2111.6L77 N85 Q86 E88 Y117L77-R81 VanDerWaalsContact O-CB 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.29Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-N 3.13Å; R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 PolarHBondContact O-N 3.2Å; R81-E88 IonicContact CZ-OE1 3.47Å; R81-E88 IonicContact NH1-OE1 3.75Å; R81-E88 PolarHBondContact NH1-OE1 2.97Å; R81-E88 IonicContact NH2-OE1 2.76Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; R81-Y117 PolarHBondContact N-OH 2.84Å
82G97Very high96.3Very high41 Ų4164.3 Ų64.342%0.42336%0.357SS..Hα-helixtrans-65.4-44.6174.800000113.5G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.74Å; T79-G82 WeakPolarHBondContact O-CA 3.36Å; T79-G82 PolarHBondContact O-N 2.96Å; T79-G82 VanDerWaalsContact O-N 3.17Å; L80-G82 PolarHBondContact O-N 2.9Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.47Å; G82-N85 PolarHBondContact O-N 3.47Å; G82-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-OD1 3.28Å
83Y97.9Very high96.4Very high61 Ų6162.7 Ų62.724%0.23935%0.347CS..Hα-helixtrans-61.3-35.4178.1-70.6-4.4000113T79 L80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.46Å; T79-Y83 HydrophobicContact CG2-CD2 4.44Å; T79-Y83 HydrophobicContact CG2-CE1 3.9Å; T79-Y83 HydrophobicContact CG2-CE2 3.88Å; T79-Y83 PolarHBondContact O-N 3.44Å; L80-Y83 HydrophobicContact CD2-CD2 4.45Å; L80-Y83 PolarHBondContact O-N 3.39Å; Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD2-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.31Å; Y83-I141 HydrophobicContact CE2-CB 4Å; Y83-I141 HydrophobicContact CE2-CD1 4.45Å; Y83-I141 HydrophobicContact CE2-CG2 3.81Å; Y83-I141 HydrophobicContact CG-CD1 4.24Å; Y83-K145 PolarHBondContact OH-NZ 3.49Å
84Y97.6Very high96.4Very high67 Ų6763.1 Ų63.126%0.26335%0.349SS..THydrogen-bonded Turntrans-922.5179.1-69.8-75.5000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.35Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 3.3Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.47Å; Y84-Q86 PolarHBondContact O-N 3.04Å; Y84-Y117 AromaticContact CD2-CD1 3.76Å; Y84-Y117 HydrophobicContact CD2-CD1 3.76Å; Y84-Y117 AromaticContact CD2-CE1 3.54Å; Y84-Y117 HydrophobicContact CD2-CE1 3.54Å; Y84-Y117 AromaticContact CE2-CD1 3.56Å; Y84-Y117 HydrophobicContact CE2-CD1 3.56Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.45Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.16Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.48Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 2.87Å; Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.85Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å
85N96.8Very high96.5Very high153 Ų15361.8 Ų61.882%0.81835%0.348SS*.THydrogen-bonded Turntrans50.940.6-176.5-59.6-53.4000113.2R81 G82R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 3.47Å; G82-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-OD1 3.28Å
86Q96.6Very high96.6Very high60 Ų6057.6 Ų57.628%0.2832%0.322SS..  trans-85.4155.2-177.9-70.2165.5-39.200111.8R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 PolarHBondContact O-N 3.2Å; Y84-Q86 PolarHBondContact O-N 3.04Å; Q86-H92 PolarHBondContact NE2-CE1 3.4Å; Q86-H92 VanDerWaalsContact NE2-CE1 3.34Å; Q86-H92 PolarHBondContact OE1-CE1 2.86Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.28Å; Q86-Y117 PolarHBondContact OE1-OH 3.09Å; Q86-D118 PolarHBondContact NE2-OD2 2.93Å
87S94.1Very high96.6Very high76 Ų7656 Ų5653%0.53131%0.313SS..  trans-71.8157.2-179640000112.6D89 G90S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 3.37Å; S87-G90 PolarHBondContact O-N 3Å
88E89.8Confident96.6Very high130 Ų13056.6 Ų56.661%0.60732%0.315SS*.THydrogen-bonded Turntrans-72.1-25179.4-55.6-152.1122.100113.7P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.25Å; P14-E88 WeakPolarHBondContact CG-O 3.04Å; R81-E88 IonicContact CZ-OE1 3.47Å; R81-E88 IonicContact NH1-OE1 3.75Å; R81-E88 PolarHBondContact NH1-OE1 2.97Å; R81-E88 IonicContact NH2-OE1 2.76Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 2.82Å
89D91.3Very high96.8Very high146 Ų14654.9 Ų54.978%0.78130%0.297SS*.THydrogen-bonded Turntrans-79.7-9-179.1-58.2-39.7000112.9S87S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 3.37Å
90G92.7Very high96.8Very high20 Ų2052.5 Ų52.521%0.20628%0.282CS..  trans-75.6132.217800000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.4Å; S87-G90 PolarHBondContact O-N 3Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 2.82Å; G90-H92 PolarHBondContact O-CD2 3.4Å
91S96.8Very high96.8Very high72 Ų7253 Ų5350%0.50329%0.285SS..  trans-85.4132.2166.9-177.60000109.2S12S12-S91 PolarHBondContact O-OG 3.17Å
92H98.2Very high96.9Very high14 Ų1449.6 Ų49.67%0.06527%0.273CS..  trans-130.3151.2-173.7-63.7-70.2000110.6V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.31Å; S12-H92 PolarHBondContact N-O 2.93Å; S12-H92 PolarHBondContact OG-N 3.04Å; S12-H92 PolarHBondContact OG-O 3.32Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; Q86-H92 PolarHBondContact NE2-CE1 3.4Å; Q86-H92 VanDerWaalsContact NE2-CE1 3.34Å; Q86-H92 PolarHBondContact OE1-CE1 2.86Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.28Å; G90-H92 PolarHBondContact O-CD2 3.4Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; H92-D118 WeakPolarHBondContact CA-OD1 3.29Å; H92-D118 IonicContact CE1-OD2 3.13Å; H92-D118 IonicContact CG-OD1 3.84Å; H92-D118 IonicContact CG-OD2 3.3Å; H92-D118 IonicContact ND1-OD1 2.75Å; H92-D118 IonicContact ND1-OD2 3.89Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å
93T98.6Very high96.9Very high35 Ų3548 Ų4822%0.21526%0.256CS..EExtended strand (participates in β ladder)trans-126127.9-176.1-55.50000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.99Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.29Å; S10-T93 WeakPolarHBondContact O-CA 3.44Å; V11-T93 HydrophobicContact CG2-CG2 4.1Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.17Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.31Å; T93-D118 PolarHBondContact N-OD1 3.14Å; T93-D118 PolarHBondContact O-N 3.37Å
94I98.8Very high96.8Very high8 Ų851.1 Ų51.14%0.04128%0.283CS..EExtended strand (participates in β ladder)trans-100.8134.8162.7-65.7173.2000108T9 S10 D76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.25Å; S10-I94 PolarHBondContact N-O 2.85Å; S10-I94 PolarHBondContact O-N 2.86Å; D76-I94 HydrophobicContact CB-CD1 3.7Å; L77-I94 HydrophobicContact CB-CD1 4.38Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L80-I94 HydrophobicContact CD1-CD1 3.6Å; L80-I94 HydrophobicContact CD1-CG1 3.71Å; I94-I96 HydrophobicContact CG2-CD1 4.25Å; I94-I96 HydrophobicContact CG2-CG1 4.04Å; I94-A116 WeakPolarHBondContact CA-O 3.4Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.25Å
95Q98.8Very high96.6Very high83 Ų8352.5 Ų52.539%0.38830%0.296SS..EExtended strand (participates in β ladder)trans-124.7136.9169.8-63.9176.8-77.900109.4Y8 T9 T93 D115 A116Y8-Q95 WeakPolarHBondContact O-CA 3.1Å; T9-Q95 HydrophobicContact CG2-CG 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; Q95-D115 CarbonylContact O-C 3.55Å; Q95-D115 WeakPolarHBondContact O-CA 3.19Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.43Å; Q95-A116 PolarHBondContact O-N 3.45Å
96I98.7Very high96.5Very high4 Ų446 Ų462%0.02127%0.265CS..EExtended strand (participates in β ladder)trans-128.2131.6178.5-62.9164.6000107.6F7 Y8 I94 Y98 Q114 D115F7-I96 CarbonylContact C-O 3.58Å; F7-I96 VanDerWaalsContact CA-O 3.29Å; F7-I96 WeakPolarHBondContact CA-O 3.5Å; Y8-I96 PolarHBondContact N-O 2.81Å; Y8-I96 PolarHBondContact O-N 3.22Å; I94-I96 HydrophobicContact CG2-CD1 4.25Å; I94-I96 HydrophobicContact CG2-CG1 4.04Å; I96-Y98 HydrophobicContact CG2-CD1 4.08Å; I96-Q114 CarbonylContact C-O 3.57Å; I96-Q114 WeakPolarHBondContact CA-O 3.32Å; I96-D115 HydrophobicContact CG1-CB 4.44Å
97M98.7Very high96.6Very high26 Ų2651.2 Ų51.213%0.12828%0.282CS..EExtended strand (participates in β ladder)trans-120130.7167.6-175.8-79.8-65.600109.3Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.37Å; F7-M97 HydrophobicContact CD1-CB 3.86Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 3.95Å; F7-M97 HydrophobicContact CE1-CG 3.29Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.85Å; M97-Y112 HydrophobicContact CE-CD1 4.46Å; M97-Y112 HydrophobicContact CE-CG 4.41Å; M97-R113 CarbonylContact O-C 3.6Å; M97-R113 WeakPolarHBondContact O-CA 3.35Å; M97-Q114 HydrophobicContact CE-CB 4.23Å; M97-Q114 HydrophobicContact CE-CG 4Å; M97-Q114 VanDerWaalsContact CE-OE1 3.24Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 3.25Å
98Y98.7Very high96.8Very high23 Ų2350.8 Ų50.89%0.0927%0.27CS..EExtended strand (participates in β ladder)trans-147.7156.8170.970.3-83.5000111.2Y6 Y8 I96 Y112 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.75Å; Y6-Y98 HydrophobicContact CD2-CE2 3.75Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.33Å; Y6-Y98 HydrophobicContact CG-CE2 4.14Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.84Å; Y8-Y98 AromaticContact CD2-CE1 3.99Å; Y8-Y98 HydrophobicContact CD2-CE1 3.99Å; Y8-Y98 HydrophobicContact CE1-CE1 4.21Å; Y8-Y98 AromaticContact CE2-CE1 3.46Å; Y8-Y98 HydrophobicContact CE2-CE1 3.46Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.46Å; Y8-Y98 AromaticContact CZ-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CZ 3.9Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.26Å; Y8-Y98 PolarHBondContact OH-OH 2.89Å; I96-Y98 HydrophobicContact CG2-CD1 4.08Å; Y98-Y112 WeakPolarHBondContact CA-O 3.39Å; Y98-Y112 VanDerWaalsContact CB-O 3.32Å; Y98-Y112 WeakPolarHBondContact CB-O 3.37Å; Y98-Y158 AromaticContact CD2-CE1 3.77Å; Y98-Y158 HydrophobicContact CD2-CE1 3.77Å; Y98-Y158 AromaticContact CE2-CE1 3.71Å; Y98-Y158 HydrophobicContact CE2-CE1 3.71Å; Y98-Y158 AromaticContact CE2-CZ 3.92Å
99G98.6Very high97.2Very high0 Ų049.9 Ų49.90%027%0.269CS..EExtended strand (participates in β ladder)trans166.7178.2-173.200000113.5M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.44Å; G99-G111 CarbonylContact O-C 3.53Å; G99-G111 WeakPolarHBondContact O-CA 3.31Å; G99-Y112 PolarHBondContact N-O 2.79Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 WeakPolarHBondContact O-CD2 3.4Å; G99-Y112 PolarHBondContact O-N 3.45Å; G99-L159 WeakPolarHBondContact O-CD2 3.23Å
100C98.8Very high97.5Very high0 Ų046.8 Ų46.80%025%0.247CC..EExtended strand (participates in β ladder)trans-138.2153178.259.30000111.5S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.37Å; M4-C100 PolarHBondContact N-O 3.2Å; M4-C100 PolarHBondContact O-N 3.3Å; C100-F108 HydrophobicContact CB-CE2 4.2Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.49Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.44Å; C100-C163 PolarHBondContact N-SG 2.71Å; C100-C163 WeakPolarHBondContact SG-CB 3.39Å; C100-C163 CovalentContact SG-SG 2.03Å; C100-C163 PolarHBondContact SG-SG 3.31Å
101D98.6Very high97.8Very high22 Ų2246.2 Ų46.212%0.11824%0.24CC..EExtended strand (participates in β ladder)trans-107.9146.8168.9-60.2-26.4000109.7H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.6Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.28Å; R5-D101 IonicContact CZ-OD1 3.02Å; R5-D101 IonicContact NH1-OD1 2.84Å; R5-D101 IonicContact NH2-OD1 3.71Å; R5-D101 PolarHBondContact NH2-OD1 2.8Å; R5-D101 IonicContact NH2-OD2 2.89Å; D101-L109 HydrophobicContact CB-CB 4.21Å; D101-L109 HydrophobicContact CB-CD2 4.33Å; D101-L109 WeakPolarHBondContact O-CB 3.4Å; D101-L109 PolarHBondContact O-N 2.84Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 3.45Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.22Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.46Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.88Å
102V98.5Very high97.9Very high1 Ų144.7 Ų44.71%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-121.1143.3170.4-63.40000111.6S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.36Å; H2-V102 HydrophobicContact CB-CG2 3.94Å; H2-V102 PolarHBondContact N-O 2.9Å; H2-V102 PolarHBondContact O-N 3.16Å; V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 2.97Å; V102-R107 WeakPolarHBondContact CB-O 3.45Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.89Å; V102-V164 HydrophobicContact CG1-CG2 4.13Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.71Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G97.6Very high97.9Very high7 Ų745.1 Ų45.17%0.07223%0.225CC..  trans-66.7174.1174.200000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 3.15Å; G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 3.28Å; G103-R107 PolarHBondContact N-O 2.87Å
104P94.6Very high97.9Very high126 Ų12647.9 Ų47.982%0.81824%0.235SC*.THydrogen-bonded Turntrans-58.7-25.9174.3-22.733.8000114G106P104-G106 PolarHBondContact O-N 3.47Å
105D94.4Very high97.9Very high97 Ų9748.4 Ų48.452%0.51924%0.238SC..THydrogen-bonded Turntrans-83.45.9174.266.6-12000113G103 R107G103-D105 PolarHBondContact O-N 3.15Å; D105-R107 PolarHBondContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.03Å; D105-R107 PolarHBondContact OD1-N 3.3Å; D105-R107 WeakPolarHBondContact OD2-CD 3.18Å; D105-R107 WeakPolarHBondContact OD2-CG 3.24Å; D105-R107 IonicContact OD2-CZ 2.66Å; D105-R107 IonicContact OD2-NE 3.13Å; D105-R107 IonicContact OD2-NH1 2.78Å
106G94.3Very high97.9Very high17 Ų1745.3 Ų45.318%0.17523%0.227CC..SBendtrans71.94-178.100000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 3.28Å; P104-G106 PolarHBondContact O-N 3.47Å; G106-R168 PolarHBondContact O-NE 3.38Å; G106-R168 PolarHBondContact O-NH2 3.21Å
107R97.4Very high97.9Very high169 Ų16945.6 Ų45.664%0.63823%0.228SC*.  trans-78.5153.4179.4-64.7-173.6-174.3154.1-3.9111.5V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 2.97Å; V102-R107 WeakPolarHBondContact CB-O 3.45Å; G103-R107 PolarHBondContact N-O 2.87Å; D105-R107 PolarHBondContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.03Å; D105-R107 PolarHBondContact OD1-N 3.3Å; D105-R107 WeakPolarHBondContact OD2-CD 3.18Å; D105-R107 WeakPolarHBondContact OD2-CG 3.24Å; D105-R107 IonicContact OD2-CZ 2.66Å; D105-R107 IonicContact OD2-NE 3.13Å; D105-R107 IonicContact OD2-NH1 2.78Å; R107-L109 PolarHBondContact O-N 2.82Å
108F98.5Very high97.8Very high66 Ų6647.2 Ų47.229%0.28924%0.237SC..EExtended strand (participates in β ladder)trans-51.5128.3174.8-179.9-103000110.5C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CE2 4.2Å; F108-R110 VanDerWaalsContact CE2-C 3.41Å; F108-R110 WeakPolarHBondContact CE2-O 3.37Å; F108-G111 VanDerWaalsContact CZ-N 3.28Å; F108-L129 HydrophobicContact CE1-CD1 4.08Å; F108-L129 HydrophobicContact CZ-CD1 3.71Å; F108-L159 WeakPolarHBondContact CD2-O 3.5Å; F108-L159 WeakPolarHBondContact CE2-O 3.44Å; F108-E160 HydrophobicContact CD1-CG 4.15Å; F108-E160 HydrophobicContact CD2-CG 4.42Å; F108-E160 HydrophobicContact CE1-CG 3.97Å; F108-E160 HydrophobicContact CE2-CG 4.24Å; F108-E160 HydrophobicContact CG-CG 4.37Å; F108-E160 HydrophobicContact CZ-CG 4.01Å; F108-V164 HydrophobicContact CB-CG2 3.98Å; F108-V164 HydrophobicContact CD2-CG2 3.7Å; F108-V164 HydrophobicContact CG-CG2 4.33Å
109L98.1Very high97.8Very high111 Ų11148.8 Ų48.858%0.58126%0.26SS*.EExtended strand (participates in β ladder)trans-111.8-47.1177179.762.5000110.9D101 R107D101-L109 HydrophobicContact CB-CB 4.21Å; D101-L109 HydrophobicContact CB-CD2 4.33Å; D101-L109 WeakPolarHBondContact O-CB 3.4Å; D101-L109 PolarHBondContact O-N 2.84Å; R107-L109 PolarHBondContact O-N 2.82Å
110R98.2Very high97.8Very high82 Ų8256.4 Ų56.431%0.30929%0.293SS..EExtended strand (participates in β ladder)trans-159.1149-174.6-173.7164.8175.5116.8-2.2112C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.49Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 3.45Å; F108-R110 VanDerWaalsContact CE2-C 3.41Å; F108-R110 WeakPolarHBondContact CE2-O 3.37Å; R110-Y112 HydrophobicContact CB-CE2 4.28Å; R110-Y112 VanDerWaalsContact CD-CZ 3.5Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.43Å; R110-Y112 HydrophobicContact CG-CE1 4.14Å; R110-Y112 HydrophobicContact CG-CE2 3.93Å; R110-Y112 VanDerWaalsContact NE-CE1 3.27Å; R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 IonicContact CZ-OE1 3.96Å; R110-E127 IonicContact CZ-OE2 3.84Å; R110-E127 IonicContact NH1-OE1 3.34Å; R110-E127 PolarHBondContact NH1-OE1 2.87Å; R110-E127 IonicContact NH1-OE2 2.92Å; R110-E127 PolarHBondContact NH1-OE2 2.87Å; R110-E127 IonicContact NH2-OE1 2.82Å; R110-E127 PolarHBondContact NH2-OE1 2.71Å
111G98.5Very high97.8Very high7 Ų762.8 Ų62.87%0.07233%0.327CS..EExtended strand (participates in β ladder)trans-120.4152.8174.100000111.1G99 F108G99-G111 CarbonylContact O-C 3.53Å; G99-G111 WeakPolarHBondContact O-CA 3.31Å; F108-G111 VanDerWaalsContact CZ-N 3.28Å
112Y98.4Very high97.8Very high41 Ų4162.3 Ų62.316%0.16132%0.324CS..EExtended strand (participates in β ladder)trans-135.2140.1-178.7-54.2-92000110.5M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.46Å; M97-Y112 HydrophobicContact CE-CG 4.41Å; Y98-Y112 WeakPolarHBondContact CA-O 3.39Å; Y98-Y112 VanDerWaalsContact CB-O 3.32Å; Y98-Y112 WeakPolarHBondContact CB-O 3.37Å; G99-Y112 PolarHBondContact N-O 2.79Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 WeakPolarHBondContact O-CD2 3.4Å; G99-Y112 PolarHBondContact O-N 3.45Å; D101-Y112 VanDerWaalsContact OD2-CE2 3.22Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.46Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.88Å; R110-Y112 HydrophobicContact CB-CE2 4.28Å; R110-Y112 VanDerWaalsContact CD-CZ 3.5Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.43Å; R110-Y112 HydrophobicContact CG-CE1 4.14Å; R110-Y112 HydrophobicContact CG-CE2 3.93Å; R110-Y112 VanDerWaalsContact NE-CE1 3.27Å
113R98.5Very high97.8Very high22 Ų2262.4 Ų62.48%0.08333%0.325CS..EExtended strand (participates in β ladder)trans-150.6117.2162.7174.165.4-172.5-149.12.7107.9M97 D115 A124 L125 W132M97-R113 CarbonylContact O-C 3.6Å; M97-R113 WeakPolarHBondContact O-CA 3.35Å; R113-D115 IonicContact CZ-OD1 2.69Å; R113-D115 IonicContact CZ-OD2 2.75Å; R113-D115 IonicContact NE-OD1 3.27Å; R113-D115 PolarHBondContact NE-OD1 2.88Å; R113-D115 IonicContact NE-OD2 3.71Å; R113-D115 IonicContact NH2-OD1 2.93Å; R113-D115 PolarHBondContact NH2-OD1 2.95Å; R113-D115 IonicContact NH2-OD2 3.82Å; R113-D115 PolarHBondContact NH2-OD2 3.26Å; R113-A124 WeakPolarHBondContact O-CA 3.49Å; R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.22Å; R113-L125 PolarHBondContact O-N 2.6Å; R113-W132 HydrophobicContact CG-CH2 3.99Å; R113-W132 HydrophobicContact CG-CZ3 3.98Å
114Q98.7Very high97.9Very high93 Ų9363.3 Ų63.344%0.43533%0.331SS..EExtended strand (participates in β ladder)trans-138.2129.3-177.3-64.8176.8-6.500109.1I96 M97 A124I96-Q114 CarbonylContact C-O 3.57Å; I96-Q114 WeakPolarHBondContact CA-O 3.32Å; M97-Q114 HydrophobicContact CE-CB 4.23Å; M97-Q114 HydrophobicContact CE-CG 4Å; M97-Q114 VanDerWaalsContact CE-OE1 3.24Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 3.25Å; Q114-A124 HydrophobicContact CG-CB 4.07Å
115D98.7Very high98.1Very high19 Ų1958 Ų5810%0.10230%0.296CS..EExtended strand (participates in β ladder)trans-121.5135.6-179-60.424.1000107.6Q95 I96 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.55Å; Q95-D115 WeakPolarHBondContact O-CA 3.19Å; I96-D115 HydrophobicContact CG1-CB 4.44Å; R113-D115 IonicContact CZ-OD1 2.69Å; R113-D115 IonicContact CZ-OD2 2.75Å; R113-D115 IonicContact NE-OD1 3.27Å; R113-D115 PolarHBondContact NE-OD1 2.88Å; R113-D115 IonicContact NE-OD2 3.71Å; R113-D115 IonicContact NH2-OD1 2.93Å; R113-D115 PolarHBondContact NH2-OD1 2.95Å; R113-D115 IonicContact NH2-OD2 3.82Å; R113-D115 PolarHBondContact NH2-OD2 3.26Å; D115-Y122 WeakPolarHBondContact O-CA 3.49Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.41Å; D115-Y122 PolarHBondContact O-N 2.92Å; D115-I123 HydrophobicContact CB-CG2 3.97Å; D115-I123 PolarHBondContact N-O 2.98Å; D115-I123 PolarHBondContact O-N 3.18Å; D115-I123 VanDerWaalsContact O-N 3.09Å
116A98.8Very high98.3Very high18 Ų1855.5 Ų55.515%0.14928%0.283CS..EExtended strand (participates in β ladder)trans-128.8149-178.800000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.4Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.43Å; Q95-A116 PolarHBondContact O-N 3.45Å; A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.42Å
117Y98.8Very high98.4Very high11 Ų1161.3 Ų61.34%0.04331%0.305CS..EExtended strand (participates in β ladder)trans-130.6128.1179.1-173.4-120.4000110.3L77 L80 R81 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.36Å; L80-Y117 HydrophobicContact CB-CD1 4.37Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.44Å; L80-Y117 HydrophobicContact CD1-CD2 3.56Å; L80-Y117 HydrophobicContact CD1-CE2 3.91Å; L80-Y117 HydrophobicContact CD1-CG 3.96Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; R81-Y117 PolarHBondContact N-OH 2.84Å; Y84-Y117 AromaticContact CD2-CD1 3.76Å; Y84-Y117 HydrophobicContact CD2-CD1 3.76Å; Y84-Y117 AromaticContact CD2-CE1 3.54Å; Y84-Y117 HydrophobicContact CD2-CE1 3.54Å; Y84-Y117 AromaticContact CE2-CD1 3.56Å; Y84-Y117 HydrophobicContact CE2-CD1 3.56Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Q86-Y117 PolarHBondContact OE1-OH 3.09Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.22Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.17Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.25Å; Y117-G119 PolarHBondContact O-N 2.67Å; Y117-K120 PolarHBondContact N-O 3.08Å; Y117-K120 PolarHBondContact O-N 3.21Å
118D98.3Very high98.4Very high60 Ų6057.1 Ų57.132%0.32130%0.295SS..THydrogen-bonded Turntrans49.939.6-175.6-67.4-19.9000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.93Å; H92-D118 WeakPolarHBondContact CA-OD1 3.29Å; H92-D118 IonicContact CE1-OD2 3.13Å; H92-D118 IonicContact CG-OD1 3.84Å; H92-D118 IonicContact CG-OD2 3.3Å; H92-D118 IonicContact ND1-OD1 2.75Å; H92-D118 IonicContact ND1-OD2 3.89Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å; T93-D118 PolarHBondContact N-OD1 3.14Å; T93-D118 PolarHBondContact O-N 3.37Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 3.36Å
119G97.4Very high98.4Very high56 Ų5654.2 Ų54.258%0.57728%0.283SS*.THydrogen-bonded Turntrans769178.100000115Y117Y117-G119 PolarHBondContact O-N 2.67Å
120K98.4Very high98.4Very high159 Ų15956.9 Ų56.969%0.69129%0.285SS*.EExtended strand (participates in β ladder)trans-113.6147175.7-62.1179.4-177.1175.70110.4A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.42Å; Y117-K120 PolarHBondContact N-O 3.08Å; Y117-K120 PolarHBondContact O-N 3.21Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 3.36Å; K120-Y122 PolarHBondContact O-N 2.92Å
121D98.6Very high98.4Very high134 Ų13454.7 Ų54.772%0.71728%0.282SS*.EExtended strand (participates in β ladder)trans-53.6135.6173-64.9-17.1000110.3A135D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.14Å
122Y98.8Very high98.4Very high12 Ų1254.5 Ų54.55%0.04728%0.28CS..EExtended strand (participates in β ladder)trans-115.1-63.5177.6-178.7-109.4000110.4L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.42Å; L80-Y122 HydrophobicContact CD2-CD2 4.27Å; L80-Y122 HydrophobicContact CD2-CE1 3.73Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 VanDerWaalsContact CD2-OH 3.28Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.42Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.45Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.16Å; D115-Y122 WeakPolarHBondContact O-CA 3.49Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.41Å; D115-Y122 PolarHBondContact O-N 2.92Å; K120-Y122 PolarHBondContact O-N 2.92Å; Y122-A135 WeakPolarHBondContact O-CB 3.44Å; Y122-A135 PolarHBondContact O-N 2.84Å; Y122-A138 HydrophobicContact CE2-CB 4.39Å; Y122-A138 PolarHBondContact OH-O 2.83Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.44Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.3Å; Y122-T142 HydrophobicContact CE1-CG2 4.18Å; Y122-T142 PolarHBondContact OH-OG1 2.82Å
123I98.8Very high98.5Very high3 Ų356.2 Ų56.22%0.01530%0.295CS..EExtended strand (participates in β ladder)trans-148.1142.2178.3-164.2173000111.1D115 W132 T133 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 3.97Å; D115-I123 PolarHBondContact N-O 2.98Å; D115-I123 PolarHBondContact O-N 3.18Å; D115-I123 VanDerWaalsContact O-N 3.09Å; I123-W132 HydrophobicContact CD1-CB 4.12Å; I123-W132 HydrophobicContact CD1-CD2 4.44Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CE3 4.09Å; I123-T133 CarbonylContact C-O 3.44Å; I123-T133 WeakPolarHBondContact CA-O 3.47Å; I123-T133 WeakPolarHBondContact CG1-O 3.33Å; I123-T142 HydrophobicContact CD1-CG2 4.06Å; I123-K143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.34Å; I123-W146 HydrophobicContact CG2-CH2 4.17Å; I123-W146 HydrophobicContact CG2-CZ3 3.88Å
124A98.8Very high98.5Very high26 Ų2655.9 Ų55.922%0.21530%0.297CS..EExtended strand (participates in β ladder)trans-134.5140.4-179.800000111.9R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.49Å; Q114-A124 HydrophobicContact CG-CB 4.07Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.3Å; A124-T133 PolarHBondContact N-O 2.62Å; A124-T133 PolarHBondContact O-N 3.1Å
125L98.8Very high98.5Very high15 Ų1554.3 Ų54.38%0.07930%0.299CS..EExtended strand (participates in β ladder)trans-74.5129.7169.9-175.264.1000108.8R113 L129 W132 A152 Q155 L159R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.22Å; R113-L125 PolarHBondContact O-N 2.6Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.19Å; L125-W132 HydrophobicContact CB-CE3 3.92Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.07Å; L125-W132 HydrophobicContact CD1-CE3 4.25Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.24Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; L125-A152 HydrophobicContact CD1-CB 4.1Å; L125-Q155 HydrophobicContact CD2-CB 4.01Å; L125-L159 HydrophobicContact CD2-CD1 3.82Å
126N98.7Very high98.4Very high45 Ų4556.1 Ų56.124%0.24131%0.309CS..  trans-74.3163.9179.2-66.9-28.8000111.4D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.81Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 2.9Å; N126-S131 VanDerWaalsContact CB-O 3.3Å; N126-S131 WeakPolarHBondContact CB-O 3.2Å; N126-S131 WeakPolarHBondContact CB-OG 3.13Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-O 2.65Å; N126-S131 PolarHBondContact ND2-OG 3.37Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 WeakPolarHBondContact OD1-CB 3.45Å; N126-T133 PolarHBondContact OD1-OG1 3.13Å
127E97.6Very high98.4Very high139 Ų13961.4 Ų61.465%0.6534%0.339SS*.THydrogen-bonded Turntrans-61.2-22.8-177.6-45.6-166.4161.800113.4R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 IonicContact CZ-OE1 3.96Å; R110-E127 IonicContact CZ-OE2 3.84Å; R110-E127 IonicContact NH1-OE1 3.34Å; R110-E127 PolarHBondContact NH1-OE1 2.87Å; R110-E127 IonicContact NH1-OE2 2.92Å; R110-E127 PolarHBondContact NH1-OE2 2.87Å; R110-E127 IonicContact NH2-OE1 2.82Å; R110-E127 PolarHBondContact NH2-OE1 2.71Å; E127-L129 PolarHBondContact O-N 2.84Å
128D97.8Very high98.3Very high80 Ų8061.1 Ų61.143%0.42834%0.339SS..THydrogen-bonded Turntrans-71.6-9175.3695.3000113.6N126 R130 S131N126-D128 PolarHBondContact O-N 2.81Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 WeakPolarHBondContact O-CG 3.5Å; D128-R130 PolarHBondContact O-N 3.42Å; D128-R130 VanDerWaalsContact O-N 3.15Å; D128-R130 PolarHBondContact OD1-N 2.93Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.68Å; D128-S131 PolarHBondContact OD1-OG 2.83Å; D128-S131 PolarHBondContact OD2-OG 3.15Å
129L98.3Very high98.3Very high6 Ų658.3 Ų58.33%0.03132%0.324CS..SBendtrans51.629.9-174.9-51.9178.3000113.6F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 4.08Å; F108-L129 HydrophobicContact CZ-CD1 3.71Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.19Å; N126-L129 PolarHBondContact O-N 2.9Å; E127-L129 PolarHBondContact O-N 2.84Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.9Å; L129-R156 HydrophobicContact CD1-CG 4Å; L129-L159 HydrophobicContact CD2-CD1 4.05Å; L129-E160 HydrophobicContact CD1-CG 4.03Å
130R98Very high98.4Very high167 Ų16758.7 Ų58.763%0.6331%0.311SS*.SBendtrans-132.9-31.6-175.2-72.5169.9-170.6-87.3-0.8112.1D128 A152 R156D128-R130 WeakPolarHBondContact O-CG 3.5Å; D128-R130 PolarHBondContact O-N 3.42Å; D128-R130 VanDerWaalsContact O-N 3.15Å; D128-R130 PolarHBondContact OD1-N 2.93Å; R130-A152 WeakPolarHBondContact O-CB 3.47Å; R130-R156 VanDerWaalsContact NH1-NH1 3.19Å
131S98.1Very high98.4Very high35 Ų3554.1 Ų54.125%0.24529%0.293CS..  trans-118.7158.1-176.3640000112.1N126 D128N126-S131 VanDerWaalsContact CB-O 3.3Å; N126-S131 WeakPolarHBondContact CB-O 3.2Å; N126-S131 WeakPolarHBondContact CB-OG 3.13Å; N126-S131 PolarHBondContact N-O 3.15Å; N126-S131 PolarHBondContact ND2-O 2.65Å; N126-S131 PolarHBondContact ND2-OG 3.37Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.68Å; D128-S131 PolarHBondContact OD1-OG 2.83Å; D128-S131 PolarHBondContact OD2-OG 3.15Å
132W98.8Very high98.4Very high3 Ų348.6 Ų48.61%0.01127%0.265CS..EExtended strand (participates in β ladder)trans-116.5142.5-179.3-61.191.9000111.3R113 I123 A124 L125 K143 W146 A151 A152 Q155R113-W132 HydrophobicContact CG-CH2 3.99Å; R113-W132 HydrophobicContact CG-CZ3 3.98Å; I123-W132 HydrophobicContact CD1-CB 4.12Å; I123-W132 HydrophobicContact CD1-CD2 4.44Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CE3 4.09Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.3Å; L125-W132 HydrophobicContact CB-CE3 3.92Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.07Å; L125-W132 HydrophobicContact CD1-CE3 4.25Å; L125-W132 HydrophobicContact CD1-CH2 4.07Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.24Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; W132-K143 HydrophobicContact CB-CD 4.34Å; W132-K143 HydrophobicContact CB-CG 4.16Å; W132-K143 WeakPolarHBondContact O-CE 3.44Å; W132-K143 PolarHBondContact O-NZ 2.98Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.82Å; W132-W146 HydrophobicContact CE3-CZ3 3.82Å; W132-W146 AromaticContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.67Å; W132-W146 HydrophobicContact CZ3-CE3 3.67Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; W132-A151 HydrophobicContact CZ2-CB 4.45Å; W132-A152 HydrophobicContact CZ2-CB 4.44Å; W132-Q155 HydrophobicContact CH2-CG 4.09Å; W132-Q155 HydrophobicContact CZ2-CG 4.22Å
133T98.8Very high98.4Very high78 Ų7850.2 Ų50.248%0.47927%0.272SS..EExtended strand (participates in β ladder)trans-104.6122.4168.2-66.70000109I123 A124 N126I123-T133 CarbonylContact C-O 3.44Å; I123-T133 WeakPolarHBondContact CA-O 3.47Å; I123-T133 WeakPolarHBondContact CG1-O 3.33Å; A124-T133 PolarHBondContact N-O 2.62Å; A124-T133 PolarHBondContact O-N 3.1Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 WeakPolarHBondContact OD1-CB 3.45Å; N126-T133 PolarHBondContact OD1-OG1 3.13Å
134A98.7Very high98.4Very high15 Ų1557.8 Ų57.812%0.12430%0.3CS..EExtended strand (participates in β ladder)trans-103.2135177.600000109.3A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.6Å; A134-Q140 HydrophobicContact CB-CG 4.29Å; A134-K143 HydrophobicContact CB-CB 4.18Å; A134-K143 HydrophobicContact CB-CD 4.18Å
135A98.5Very high98.3Very high60 Ų6062.2 Ų62.250%0.49631%0.314SS..SBendtrans-76.8-33.3-173.900000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.14Å; Y122-A135 WeakPolarHBondContact O-CB 3.44Å; Y122-A135 PolarHBondContact O-N 2.84Å
136D98.1Very high98.3Very high57 Ų5764.5 Ų64.531%0.30532%0.322SS..SBendtrans-147.1-174.8-177.768.921.8000113.1Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.48Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 2.87Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 3.34Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 3.28Å; D136-A138 PolarHBondContact OD1-N 3.09Å; D136-A139 PolarHBondContact O-N 2.84Å; D136-A139 PolarHBondContact OD1-N 2.89Å; D136-Q140 WeakPolarHBondContact O-CG 3.21Å; D136-Q140 PolarHBondContact O-N 3.39Å; D136-Q140 VanDerWaalsContact O-N 3.08Å
137V97.9Very high98.3Very high129 Ų12966.4 Ų66.478%0.78233%0.33SS*.Hα-helixtrans-64.5-30.7-178.2-64.10000113.7
138A97.6Very high98.3Very high5 Ų563.7 Ų63.74%0.04133%0.331CS..Hα-helixtrans-73.2-43.6176.400000109.8Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.85Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å; Y122-A138 HydrophobicContact CE2-CB 4.39Å; Y122-A138 PolarHBondContact OH-O 2.83Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 3.34Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 3.28Å; D136-A138 PolarHBondContact OD1-N 3.09Å; A138-Q140 PolarHBondContact O-N 3.13Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 3.41Å
139A98.5Very high98.3Very high0 Ų062.9 Ų62.90%034%0.335CS..Hα-helixtrans-60.6-30.217500000113.3Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.44Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.3Å; A134-A139 HydrophobicContact CB-CB 3.6Å; D136-A139 PolarHBondContact O-N 2.84Å; D136-A139 PolarHBondContact OD1-N 2.89Å; A139-I141 PolarHBondContact O-N 3.3Å; A139-T142 PolarHBondContact O-N 3.19Å; A139-K143 PolarHBondContact O-N 3.4Å
140Q98.7Very high98.3Very high64 Ų6467.9 Ų67.930%0.29936%0.358SS..Hα-helixtrans-60.2-29.4172.9-68.7-64.6-28.500112.7A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 4.29Å; D136-Q140 WeakPolarHBondContact O-CG 3.21Å; D136-Q140 PolarHBondContact O-N 3.39Å; D136-Q140 VanDerWaalsContact O-N 3.08Å; A138-Q140 PolarHBondContact O-N 3.13Å; Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.32Å; Q140-R144 PolarHBondContact O-N 3.15Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.3Very high98.3Very high63 Ų6360.7 Ų60.732%0.32333%0.334SS..Hα-helixtrans-66.5-48.4175.5-56.5170.5000109.6Y83 A138 A139 R144 K145Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CD2-CB 4.47Å; Y83-I141 HydrophobicContact CD2-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.31Å; Y83-I141 HydrophobicContact CE2-CB 4Å; Y83-I141 HydrophobicContact CE2-CD1 4.45Å; Y83-I141 HydrophobicContact CE2-CG2 3.81Å; Y83-I141 HydrophobicContact CG-CD1 4.24Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 3.41Å; A139-I141 PolarHBondContact O-N 3.3Å; I141-R144 PolarHBondContact O-N 3.18Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 2.96Å
142T98.3Very high98.3Very high19 Ų1959.4 Ų59.412%0.11733%0.326CS..Hα-helixtrans-61.5-46.1175.8-66.60000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.18Å; Y122-T142 PolarHBondContact OH-OG1 2.82Å; I123-T142 HydrophobicContact CD1-CG2 4.06Å; A139-T142 PolarHBondContact O-N 3.19Å; T142-R144 PolarHBondContact O-N 3.48Å; T142-K145 WeakPolarHBondContact O-CB 3.45Å; T142-K145 PolarHBondContact O-N 3.46Å; T142-K145 VanDerWaalsContact O-N 3.14Å; T142-W146 HydrophobicContact CG2-CD2 3.84Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 3.45Å
143K98.7Very high98.3Very high45 Ų4563.9 Ų63.920%0.19635%0.347CS..Hα-helixtrans-52-52.4178174.5171.1175.3171.90111.9I123 W132 A134 A139 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.87Å; W132-K143 HydrophobicContact CB-CD 4.34Å; W132-K143 HydrophobicContact CB-CG 4.16Å; W132-K143 WeakPolarHBondContact O-CE 3.44Å; W132-K143 PolarHBondContact O-NZ 2.98Å; A134-K143 HydrophobicContact CB-CB 4.18Å; A134-K143 HydrophobicContact CB-CD 4.18Å; A139-K143 PolarHBondContact O-N 3.4Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.96Å; K143-W146 PolarHBondContact O-N 3.49Å; K143-E147 WeakPolarHBondContact CE-OE1 3.41Å; K143-E147 HydrophobicContact CG-CG 4.36Å; K143-E147 IonicContact NZ-OE1 3.75Å; K143-E147 WeakPolarHBondContact O-CB 3.01Å; K143-E147 WeakPolarHBondContact O-CG 3.35Å; K143-E147 PolarHBondContact O-N 3.13Å
144R98.7Very high98.2Very high163 Ų16366.9 Ų66.962%0.61536%0.355SS*.Hα-helixtrans-60.9-40-179.6-69.9170.6-170.9158.63.5112.5Q140 I141 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.32Å; Q140-R144 PolarHBondContact O-N 3.15Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; I141-R144 PolarHBondContact O-N 3.18Å; T142-R144 PolarHBondContact O-N 3.48Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 2.83Å
145K98.1Very high98.1Very high118 Ų11868.4 Ų68.451%0.51336%0.36SS..Hα-helixtrans-64.2-45176.7-72.4178.5172.9-172.70111.6Y83 I141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.49Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 2.96Å; T142-K145 WeakPolarHBondContact O-CB 3.45Å; T142-K145 PolarHBondContact O-N 3.46Å; T142-K145 VanDerWaalsContact O-N 3.14Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.96Å; K145-A148 PolarHBondContact O-N 2.72Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.8Å
146W98.4Very high98.1Very high64 Ų6467.9 Ų67.924%0.24235%0.345CS..Hα-helixtrans-69.1-37.3-179.5-77.812000112.6I123 W132 T142 K143 A149 H150 A151I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.34Å; I123-W146 HydrophobicContact CG2-CH2 4.17Å; I123-W146 HydrophobicContact CG2-CZ3 3.88Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.82Å; W132-W146 HydrophobicContact CE3-CZ3 3.82Å; W132-W146 AromaticContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.67Å; W132-W146 HydrophobicContact CZ3-CE3 3.67Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; T142-W146 HydrophobicContact CG2-CD2 3.84Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 3.45Å; K143-W146 PolarHBondContact O-N 3.49Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.49Å; W146-H150 PolarHBondContact O-N 3.23Å; W146-H150 VanDerWaalsContact O-N 3.09Å; W146-A151 HydrophobicContact CB-CB 3.83Å; W146-A151 HydrophobicContact CD2-CB 4.43Å; W146-A151 HydrophobicContact CG-CB 4.01Å; W146-A151 WeakPolarHBondContact O-CB 3.37Å; W146-A151 PolarHBondContact O-N 3.34Å
147E98.4Very high98.1Very high85 Ų8568.3 Ų68.340%0.39736%0.357SS..Hα-helixtrans-63.9-46.6172.6-73.4174.5160.300111.3K143 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.41Å; K143-E147 HydrophobicContact CG-CG 4.36Å; K143-E147 IonicContact NZ-OE1 3.75Å; K143-E147 WeakPolarHBondContact O-CB 3.01Å; K143-E147 WeakPolarHBondContact O-CG 3.35Å; K143-E147 PolarHBondContact O-N 3.13Å; E147-A149 PolarHBondContact O-N 3.13Å; E147-H150 PolarHBondContact O-N 3.35Å; E147-H150 VanDerWaalsContact O-N 3.11Å
148A98.4Very high98.2Very high81 Ų8163.9 Ų63.967%0.66933%0.326SS*.Hα-helixtrans-63.2-30.2176.300000113.1R144 K145R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 2.83Å; K145-A148 PolarHBondContact O-N 2.72Å
149A98Very high98.2Very high63 Ų6363.7 Ų63.752%0.52132%0.324SS..THydrogen-bonded Turntrans-89.63.8177.300000113.8K145 W146 E147 A151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.8Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.49Å; E147-A149 PolarHBondContact O-N 3.13Å; A149-A151 PolarHBondContact O-N 2.89Å
150H97.5Very high98.2Very high112 Ų11268.1 Ų68.152%0.51935%0.345SS..THydrogen-bonded Turntrans53.833.1-176.1-61.2-92.1000113.7W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.23Å; W146-H150 VanDerWaalsContact O-N 3.09Å; E147-H150 PolarHBondContact O-N 3.35Å; E147-H150 VanDerWaalsContact O-N 3.11Å; H150-A152 PolarHBondContact O-N 3.5Å; H150-A152 VanDerWaalsContact O-N 3.15Å; H150-E153 HydrophobicContact CB-CG 4.35Å; H150-E153 IonicContact CG-OE1 3.71Å; H150-E153 IonicContact ND1-OE1 3.02Å; H150-E153 PolarHBondContact ND1-OE1 3.25Å; H150-E153 WeakPolarHBondContact O-CB 3.4Å; H150-E153 PolarHBondContact O-N 3Å
151A97.9Very high98.2Very high15 Ų1566.1 Ų66.112%0.12434%0.342CS..Hα-helixtrans-60.2-31.1-173.600000112.9W132 W146 A149 E153 Q154 Q155W132-A151 HydrophobicContact CZ2-CB 4.45Å; W146-A151 HydrophobicContact CB-CB 3.83Å; W146-A151 HydrophobicContact CD2-CB 4.43Å; W146-A151 HydrophobicContact CG-CB 4.01Å; W146-A151 WeakPolarHBondContact O-CB 3.37Å; W146-A151 PolarHBondContact O-N 3.34Å; A149-A151 PolarHBondContact O-N 2.89Å; A151-E153 PolarHBondContact O-N 3.29Å; A151-Q154 PolarHBondContact O-N 3.1Å; A151-Q155 WeakPolarHBondContact O-CG 3.32Å; A151-Q155 PolarHBondContact O-N 2.97Å; A151-Q155 VanDerWaalsContact O-N 3.13Å
152A98.4Very high98.2Very high8 Ų870.2 Ų70.27%0.06635%0.354CS..Hα-helixtrans-60.2-33.7176.400000112.5L125 R130 W132 H150 Q155 R156L125-A152 HydrophobicContact CD1-CB 4.1Å; R130-A152 WeakPolarHBondContact O-CB 3.47Å; W132-A152 HydrophobicContact CZ2-CB 4.44Å; H150-A152 PolarHBondContact O-N 3.5Å; H150-A152 VanDerWaalsContact O-N 3.15Å; A152-Q155 PolarHBondContact O-N 3.15Å; A152-R156 VanDerWaalsContact O-CB 3.32Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.44Å
153E98.1Very high98.2Very high98 Ų9869.3 Ų69.346%0.45835%0.348SS..Hα-helixtrans-67.8-39.8-179.6-62.8178.3-156.700111.6H150 A151 A157H150-E153 HydrophobicContact CB-CG 4.35Å; H150-E153 IonicContact CG-OE1 3.71Å; H150-E153 IonicContact ND1-OE1 3.02Å; H150-E153 PolarHBondContact ND1-OE1 3.25Å; H150-E153 WeakPolarHBondContact O-CB 3.4Å; H150-E153 PolarHBondContact O-N 3Å; A151-E153 PolarHBondContact O-N 3.29Å; E153-A157 WeakPolarHBondContact O-CB 3.26Å; E153-A157 PolarHBondContact O-N 3.49Å
154Q96.6Very high98.2Very high140 Ų14067.6 Ų67.665%0.65434%0.341SS*.Hα-helixtrans-66.7-42.8175.5-62.8-178.55.200111.4A151 A157 Y158A151-Q154 PolarHBondContact O-N 3.1Å; Q154-A157 PolarHBondContact O-N 2.87Å; Q154-Y158 PolarHBondContact O-N 3.07Å; Q154-Y158 VanDerWaalsContact O-N 3.15Å
155Q98.1Very high98.2Very high48 Ų4865.8 Ų65.822%0.22434%0.34CS..Hα-helixtrans-62.8-47.2175.9-64.6-56.1-37.100110.9L125 W132 A151 A152 A157 Y158 L159L125-Q155 HydrophobicContact CD2-CB 4.01Å; W132-Q155 HydrophobicContact CH2-CG 4.09Å; W132-Q155 HydrophobicContact CZ2-CG 4.22Å; A151-Q155 WeakPolarHBondContact O-CG 3.32Å; A151-Q155 PolarHBondContact O-N 2.97Å; A151-Q155 VanDerWaalsContact O-N 3.13Å; A152-Q155 PolarHBondContact O-N 3.15Å; Q155-A157 VanDerWaalsContact C-N 3.35Å; Q155-A157 PolarHBondContact O-N 3.2Å; Q155-Y158 PolarHBondContact O-N 3.34Å; Q155-L159 HydrophobicContact CB-CD1 4.49Å; Q155-L159 WeakPolarHBondContact O-CB 3.24Å; Q155-L159 WeakPolarHBondContact O-CG 3.28Å; Q155-L159 PolarHBondContact O-N 2.8Å
156R98.4Very high98.2Very high48 Ų4863.4 Ų63.418%0.18133%0.328CS..Hα-helixtrans-57-47.2176.3-174.5178.370.3-139.9-3111.7L129 R130 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.9Å; L129-R156 HydrophobicContact CD1-CG 4Å; R130-R156 VanDerWaalsContact NH1-NH1 3.19Å; A152-R156 VanDerWaalsContact O-CB 3.32Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.44Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.3Å; R156-L159 PolarHBondContact O-N 3.4Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 WeakPolarHBondContact CD-OE1 3.3Å; R156-E160 HydrophobicContact CG-CG 3.95Å; R156-E160 WeakPolarHBondContact CG-OE1 3.4Å; R156-E160 WeakPolarHBondContact CG-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 3.27Å
157A98.4Very high98.1Very high67 Ų6760.4 Ų60.455%0.55432%0.316SS*.Hα-helixtrans-59.4-37.6179.400000112.7E153 Q154 Q155 G161E153-A157 WeakPolarHBondContact O-CB 3.26Å; E153-A157 PolarHBondContact O-N 3.49Å; Q154-A157 PolarHBondContact O-N 2.87Å; Q155-A157 VanDerWaalsContact C-N 3.35Å; Q155-A157 PolarHBondContact O-N 3.2Å; A157-G161 PolarHBondContact O-N 2.95Å
158Y98.3Very high98.1Very high36 Ų3662.1 Ų62.114%0.14132%0.319CS..Iπ-helixtrans-69.1-48.7172.9172.1-97.2000112.1Y98 Q154 Q155 R156 G161 R162 C163Y98-Y158 AromaticContact CD2-CE1 3.77Å; Y98-Y158 HydrophobicContact CD2-CE1 3.77Å; Y98-Y158 AromaticContact CE2-CE1 3.71Å; Y98-Y158 HydrophobicContact CE2-CE1 3.71Å; Y98-Y158 AromaticContact CE2-CZ 3.92Å; Q154-Y158 PolarHBondContact O-N 3.07Å; Q154-Y158 VanDerWaalsContact O-N 3.15Å; Q155-Y158 PolarHBondContact O-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.3Å; Y158-G161 CarbonylContact O-C 3.49Å; Y158-G161 PolarHBondContact O-N 2.93Å; Y158-R162 HydrophobicContact CD2-CB 3.9Å; Y158-R162 HydrophobicContact CE2-CB 4.12Å; Y158-R162 PolarHBondContact O-N 2.69Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.27Å
159L98.7Very high98Very high0 Ų064.2 Ų64.20%031%0.309CS..Iπ-helixtrans-67.9-41.1-172.4-68.4171.5000112.9G99 F108 L125 L129 Q155 R156G99-L159 WeakPolarHBondContact O-CD2 3.23Å; F108-L159 WeakPolarHBondContact CD2-O 3.5Å; F108-L159 WeakPolarHBondContact CE2-O 3.44Å; L125-L159 HydrophobicContact CD2-CD1 3.82Å; L129-L159 HydrophobicContact CD2-CD1 4.05Å; Q155-L159 HydrophobicContact CB-CD1 4.49Å; Q155-L159 WeakPolarHBondContact O-CB 3.24Å; Q155-L159 WeakPolarHBondContact O-CG 3.28Å; Q155-L159 PolarHBondContact O-N 2.8Å; R156-L159 PolarHBondContact O-N 3.4Å; R156-L159 VanDerWaalsContact O-N 3.16Å
160E98.4Very high98Very high93 Ų9361.2 Ų61.244%0.43529%0.285SS..Iπ-helixtrans-80.8-25.3178.9-66.8179.1167.800112.8F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.15Å; F108-E160 HydrophobicContact CD2-CG 4.42Å; F108-E160 HydrophobicContact CE1-CG 3.97Å; F108-E160 HydrophobicContact CE2-CG 4.24Å; F108-E160 HydrophobicContact CG-CG 4.37Å; F108-E160 HydrophobicContact CZ-CG 4.01Å; L129-E160 HydrophobicContact CD1-CG 4.03Å; R156-E160 WeakPolarHBondContact CD-OE1 3.3Å; R156-E160 HydrophobicContact CG-CG 3.95Å; R156-E160 WeakPolarHBondContact CG-OE1 3.4Å; R156-E160 WeakPolarHBondContact CG-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 3.27Å
161G98.3Very high97.9Very high23 Ų2356.5 Ų56.524%0.23726%0.263CS..Iπ-helixtrans-104.8-94.6-177.200000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.95Å; Y158-G161 CarbonylContact O-C 3.49Å; Y158-G161 PolarHBondContact O-N 2.93Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.24Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 3.39Å; G161-E165 PolarHBondContact O-N 3.12Å
162R97.8Very high97.8Very high149 Ų14961.5 Ų61.556%0.56228%0.284SS*.Iπ-helixtrans-54.7-38-170.5-69.1-167.1-66.9168.61113.6Y158 E165 W166Y158-R162 HydrophobicContact CD2-CB 3.9Å; Y158-R162 HydrophobicContact CE2-CB 4.12Å; Y158-R162 PolarHBondContact O-N 2.69Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; R162-E165 PolarHBondContact O-N 3.27Å; R162-W166 WeakPolarHBondContact O-CB 3.18Å; R162-W166 PolarHBondContact O-N 3.08Å
163C98.5Very high97.6Very high0 Ų062.9 Ų62.90%029%0.29CS..Hα-helixtrans-60.9-45.9177.7-175.50000111.5M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.41Å; M4-C163 WeakPolarHBondContact CE-SG 3.35Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.44Å; C100-C163 PolarHBondContact N-SG 2.71Å; C100-C163 WeakPolarHBondContact SG-CB 3.39Å; C100-C163 CovalentContact SG-SG 2.03Å; C100-C163 PolarHBondContact SG-SG 3.31Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.24Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-W166 PolarHBondContact O-N 3.17Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 2.87Å
164V98.6Very high97.3Very high8 Ų858.3 Ų58.35%0.04827%0.269CS..Hα-helixtrans-66.1-42.4178.41760000111.2V102 F108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.89Å; V102-V164 HydrophobicContact CG1-CG2 4.13Å; F108-V164 HydrophobicContact CB-CG2 3.98Å; F108-V164 HydrophobicContact CD2-CG2 3.7Å; F108-V164 HydrophobicContact CG-CG2 4.33Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 3.39Å; V164-L167 PolarHBondContact O-N 3.42Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.19Å; V164-R168 PolarHBondContact O-N 3.16Å
165E98.3Very high97Very high125 Ų12556.5 Ų56.558%0.58426%0.26SS*.Hα-helixtrans-59.6-48.6177.4-69.2171.717600111.6G161 R162 R168 R169G161-E165 PolarHBondContact O-N 3.12Å; R162-E165 PolarHBondContact O-N 3.27Å; E165-R168 PolarHBondContact O-N 3.34Å; E165-R169 PolarHBondContact O-N 2.72Å; E165-R169 VanDerWaalsContact O-N 3.11Å
166W97.9Very high96.5Very high69 Ų6961.8 Ų61.826%0.26128%0.284SS..Hα-helixtrans-67-43.2178.4-81.7115000112.6M4 Y58 R162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.39Å; Y58-W166 AromaticContact CD2-CH2 3.47Å; Y58-W166 HydrophobicContact CD2-CH2 3.47Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.47Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 AromaticContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CE3 4.44Å; Y58-W166 AromaticContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.88Å; Y58-W166 HydrophobicContact CE2-CZ3 3.88Å; R162-W166 WeakPolarHBondContact O-CB 3.18Å; R162-W166 PolarHBondContact O-N 3.08Å; C163-W166 PolarHBondContact O-N 3.17Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 2.97Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact O-N 3.13Å; W166-Y170 HydrophobicContact CB-CE2 3.98Å; W166-Y170 HydrophobicContact CD2-CE1 4.44Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 WeakPolarHBondContact O-CD2 3.24Å; W166-Y170 VanDerWaalsContact O-CG 3.24Å; W166-Y170 PolarHBondContact O-N 3.15Å
167L98.3Very high95.8Very high0 Ų063.4 Ų63.40%030%0.3CS..Hα-helixtrans-58.6-43.7176.9175.651.8000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; M4-L167 HydrophobicContact CB-CB 4.14Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.33Å; M4-L167 HydrophobicContact CE-CB 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.71Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 2.87Å; V164-L167 PolarHBondContact O-N 3.42Å; L167-R169 PolarHBondContact O-N 3.14Å; L167-Y170 PolarHBondContact O-N 3.17Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.17Å
168R97.3Very high95Very high121 Ų12161.3 Ų61.346%0.45728%0.279SS..Hα-helixtrans-61.2-43.2175.1-72.5173.9-179175.30.7112.4G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 3.38Å; G106-R168 PolarHBondContact O-NH2 3.21Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.19Å; V164-R168 PolarHBondContact O-N 3.16Å; E165-R168 PolarHBondContact O-N 3.34Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 2.97Å; R168-L171 PolarHBondContact O-N 2.96Å; R168-E172 PolarHBondContact O-N 3.04Å
169R96.7Very high94.1Very high125 Ų12563.2 Ų63.247%0.47229%0.289SS..Hα-helixtrans-61.9-45.7176.8178.2170.9173.8144.91.1111.6E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.88Å; E54-R169 IonicContact OE1-NE 3.6Å; E54-R169 PolarHBondContact OE1-NE 3.18Å; E54-R169 IonicContact OE1-NH2 2.7Å; E54-R169 PolarHBondContact OE1-NH2 3.31Å; E54-R169 IonicContact OE2-CZ 3.48Å; E54-R169 IonicContact OE2-NE 3.65Å; E54-R169 PolarHBondContact OE2-NE 3.29Å; E54-R169 IonicContact OE2-NH2 3.08Å; E54-R169 PolarHBondContact OE2-NH2 3Å; E165-R169 PolarHBondContact O-N 2.72Å; E165-R169 VanDerWaalsContact O-N 3.11Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact O-N 3.13Å; L167-R169 PolarHBondContact O-N 3.14Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.99Å; R169-E172 PolarHBondContact O-N 2.76Å; R169-N173 WeakPolarHBondContact O-CB 2.85Å; R169-N173 PolarHBondContact O-N 3.13Å; R169-N173 PolarHBondContact O-OD1 2.89Å
170Y96.9Very high92.9Very high1 Ų172.6 Ų72.60%0.00433%0.325CS..Hα-helixtrans-66.4-36.6179.1-61.4-25.5000112.8M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.59Å; M4-Y170 VanDerWaalsContact SD-CE2 3.59Å; V27-Y170 HydrophobicContact CG2-CD2 3.9Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 AromaticContact CE2-CD2 3.96Å; F32-Y170 HydrophobicContact CE2-CD2 3.96Å; F32-Y170 AromaticContact CE2-CE2 3.5Å; F32-Y170 HydrophobicContact CE2-CE2 3.5Å; F32-Y170 VanDerWaalsContact CE2-CE2 3.5Å; F32-Y170 AromaticContact CE2-CZ 3.83Å; F32-Y170 HydrophobicContact CZ-CD2 4.01Å; F32-Y170 AromaticContact CZ-CE2 3.59Å; F32-Y170 HydrophobicContact CZ-CE2 3.59Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.99Å; W50-Y170 HydrophobicContact CZ3-CD1 3.99Å; W50-Y170 AromaticContact CZ3-CG 3.87Å; W50-Y170 HydrophobicContact CZ3-CG 3.87Å; I51-Y170 HydrophobicContact CD1-CD1 3.68Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å; Y58-Y170 HydrophobicContact CE2-CE1 4.49Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.32Å; Y58-Y170 PolarHBondContact OH-OH 2.87Å; W166-Y170 HydrophobicContact CB-CE2 3.98Å; W166-Y170 HydrophobicContact CD2-CE1 4.44Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 WeakPolarHBondContact O-CD2 3.24Å; W166-Y170 VanDerWaalsContact O-CG 3.24Å; W166-Y170 PolarHBondContact O-N 3.15Å; L167-Y170 PolarHBondContact O-N 3.17Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-N173 PolarHBondContact O-N 3.03Å; Y170-G174 PolarHBondContact O-N 3.21Å
171L96.4Very high90.6Very high12 Ų1278.3 Ų78.36%0.06337%0.366CS..Hα-helixtrans-64.7-36.2173.4-72.7168.2000112.6H2 V27 L167 R168 R169 K175 L178H2-L171 HydrophobicContact CB-CD1 3.57Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.34Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.43Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CG 4.47Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.17Å; R168-L171 PolarHBondContact O-N 2.96Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.99Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 WeakPolarHBondContact O-CB 3.32Å; L171-K175 PolarHBondContact O-N 2.88Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å
172E95Very high90.2Very high120 Ų12081.1 Ų81.156%0.56137%0.373SS*.Hα-helixtrans-71.2-46.1174.5-170.760-151.600111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.04Å; R169-E172 PolarHBondContact O-N 2.76Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.36Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.44Å
173N94Very high89.8Confident37 Ų3777.5 Ų77.520%0.19836%0.363CS..Hα-helixtrans-57.4-44.1176.3-66.8-3.2000111.7W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.2Å; Q53-N173 VanDerWaalsContact NE2-CB 3.28Å; Q53-N173 PolarHBondContact NE2-ND2 3.11Å; Q53-N173 PolarHBondContact NE2-OD1 3.49Å; E54-N173 PolarHBondContact OE1-ND2 3.36Å; R169-N173 WeakPolarHBondContact O-CB 2.85Å; R169-N173 PolarHBondContact O-N 3.13Å; R169-N173 PolarHBondContact O-OD1 2.89Å; Y170-N173 PolarHBondContact O-N 3.03Å
174G92.6Very high89.4Confident2 Ų281.8 Ų81.82%0.02138%0.383CS..THydrogen-bonded Turntrans-95.111.2-176.300000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.21Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.11Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 CarbonylContact O-C 3.54Å; G174-T177 WeakPolarHBondContact O-CA 3.35Å; G174-T177 PolarHBondContact O-N 3.31Å; G174-T177 PolarHBondContact O-OG1 3.26Å; G174-L178 PolarHBondContact O-N 2.79Å
175K90.7Very high88.8Confident103 Ų10386.2 Ų86.245%0.44840%0.402SS..Hα-helixtrans-49.2-44.2-168.9-174.1177.3-172.9170.90113.9L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 WeakPolarHBondContact O-CB 3.32Å; L171-K175 PolarHBondContact O-N 2.88Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.44Å; K175-T177 PolarHBondContact O-N 3.02Å; K175-Q179 WeakPolarHBondContact O-CB 3.47Å; K175-Q179 PolarHBondContact O-N 2.99Å
176E86.3Confident88.2Confident158 Ų15883.8 Ų83.874%0.73839%0.391SS*.Hα-helixtrans-67.3-17.6-179.4-63.9-170.5169.800114.1G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.11Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 3.09Å
177T84.7Confident87.6Confident83 Ų8384.7 Ų84.751%0.50940%0.4SS..Hα-helixtrans-112-42.4-176.856.40000112.9W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.31Å; G174-T177 CarbonylContact O-C 3.54Å; G174-T177 WeakPolarHBondContact O-CA 3.35Å; G174-T177 PolarHBondContact O-N 3.31Å; G174-T177 PolarHBondContact O-OG1 3.26Å; K175-T177 PolarHBondContact O-N 3.02Å
178L81.7Confident86.8Confident23 Ų2390.8 Ų90.812%0.1243%0.428CS..Hα-helixtrans-83.9-23.8-174.4-62.4174000113.3V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å; W50-L178 HydrophobicContact CH2-CD1 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.89Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; G174-L178 PolarHBondContact O-N 2.79Å
179Q79.3Confident86Confident76 Ų7688.5 Ų88.536%0.35543%0.426SS..THydrogen-bonded Turntrans-112.819.5-176-58.1-178.44.800113.1K175 T181K175-Q179 WeakPolarHBondContact O-CB 3.47Å; K175-Q179 PolarHBondContact O-N 2.99Å; Q179-T181 PolarHBondContact O-N 3.36Å
180R72.5Confident85.1Confident197 Ų19785.4 Ų85.474%0.74342%0.422SS*.  trans-67117.3168.9-75.7-176.6179.6-179.10.9108.3E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 3.09Å
181T51.4Low84Confident213 Ų21393.1 Ų93.1100%1.30746%0.46SS*.  trans-80.40173.2170000110.7Q179Q179-T181 PolarHBondContact O-N 3.36Å

Retrieved 181 of 181 residues in 943.3 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).