A0A068B2J5_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A186VN03), UniProt , Accession A0A068B2J5, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.8Very high98.1Very high95 Ų9537.8 Ų37.866%0.66420%0.201SC*.  0146.80-55.60000107.4V102S1-V102 CarbonylContact C-O 3.55Å; S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.47Å
2H97.3Very high98.1Very high59 Ų5936.3 Ų36.327%0.27320%0.196SC..EExtended strand (participates in β ladder)trans-137.6163.3-177.1-65-78.7000110.3D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.42Å; H2-D28 IonicContact CE1-OD2 3.74Å; H2-D28 IonicContact CG-OD2 3.89Å; H2-D28 IonicContact ND1-OD1 2.64Å; H2-D28 IonicContact ND1-OD2 2.81Å; H2-D28 PolarHBondContact ND1-OD2 3.1Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.36Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.36Å; H2-V102 PolarHBondContact O-N 2.83Å; H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.45Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å
3S98.4Very high97.9Very high13 Ų1338.3 Ų38.39%0.09120%0.199CC..EExtended strand (participates in β ladder)trans-136.5148178.759.10000111.7R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.46Å; S3-V27 CarbonylContact O-C 3.44Å; S3-V27 WeakPolarHBondContact O-CA 3.18Å; S3-D28 PolarHBondContact N-OD1 3.1Å; S3-D28 PolarHBondContact O-N 2.95Å; S3-D28 PolarHBondContact OG-OD1 2.68Å; S3-C100 WeakPolarHBondContact CA-O 3.32Å; S3-D101 WeakPolarHBondContact CB-OD1 3.2Å
4M98.7Very high97.5Very high0 Ų039.6 Ų39.60%021%0.211CC..EExtended strand (participates in β ladder)trans-122.2128166.4-172.9169.760.900108.5Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 3.99Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.37Å; M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.41Å; M4-C100 PolarHBondContact N-O 3.41Å; M4-C100 PolarHBondContact O-N 2.81Å; M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.43Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.47Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.46Å; M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.65Å
5R98.7Very high97Very high65 Ų6543 Ų4325%0.24526%0.259CS..EExtended strand (participates in β ladder)trans-134.7135.7-179.8-63.2-173-175.889.211.5111.4S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 3.46Å; R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.96Å; R5-G25 CarbonylContact O-C 3.53Å; R5-G25 WeakPolarHBondContact O-CA 3.36Å; R5-Y26 PolarHBondContact N-O 3.44Å; R5-Y26 PolarHBondContact O-N 3.33Å; R5-M97 HydrophobicContact CB-SD 4.46Å; R5-M97 HydrophobicContact CG-SD 4.23Å; R5-Y98 WeakPolarHBondContact CA-O 3.18Å; R5-D101 IonicContact CZ-OD1 2.74Å; R5-D101 IonicContact NH2-OD1 3.67Å; R5-D101 PolarHBondContact NH2-OD1 2.85Å; R5-D101 IonicContact NH2-OD2 3.68Å
6Y98.8Very high96.7Very high12 Ų1253.7 Ų53.75%0.04729%0.293CS..EExtended strand (participates in β ladder)trans-110.7140.1167.9-67-90.1000109.4M4 V24 F32 V33 Y66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 3.99Å; Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.86Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; Y6-V33 HydrophobicContact CE1-CG2 4.02Å; Y6-Y66 WeakPolarHBondContact CE1-OH 3.26Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CD2 4.44Å; Y6-Y98 AromaticContact CD2-CE2 3.66Å; Y6-Y98 HydrophobicContact CD2-CE2 3.66Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CE2-CE2 4.48Å; Y6-Y98 HydrophobicContact CG-CE1 4.4Å; Y6-Y98 HydrophobicContact CG-CE2 4.11Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 3.42Å; Y6-Y98 PolarHBondContact O-N 3.25Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å
7F98.8Very high96.4Very high80 Ų8054 Ų5435%0.35131%0.312SS..EExtended strand (participates in β ladder)trans-123.9119.1177.8-58.6-96.2000108.9R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.96Å; F7-S23 WeakPolarHBondContact O-CA 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.95Å; F7-V24 PolarHBondContact O-N 2.82Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.43Å; F7-Y26 AromaticContact CE2-CD2 3.92Å; F7-Y26 HydrophobicContact CE2-CD2 3.92Å; F7-S96 WeakPolarHBondContact CA-O 3.43Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.12Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CG-CG 4.41Å; F7-M97 HydrophobicContact CZ-CG 3.94Å
8Y98.8Very high96.2Very high9 Ų956.1 Ų56.14%0.03532%0.318CS..EExtended strand (participates in β ladder)trans-104.3142.1174.2-58.6-13.3000109.7F21 I22 S23 Y66 Q69 Q95 S96 Y98Y8-F21 AromaticContact CD1-CZ 3.99Å; Y8-F21 HydrophobicContact CD1-CZ 3.99Å; Y8-F21 HydrophobicContact CD2-CE2 4.02Å; Y8-F21 HydrophobicContact CD2-CZ 4.03Å; Y8-F21 HydrophobicContact CE1-CZ 4.32Å; Y8-F21 HydrophobicContact CE2-CZ 4.34Å; Y8-F21 AromaticContact CG-CE2 3.92Å; Y8-F21 HydrophobicContact CG-CE2 3.92Å; Y8-F21 AromaticContact CG-CZ 3.82Å; Y8-F21 HydrophobicContact CG-CZ 3.82Å; Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.36Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.31Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.35Å; Y8-Y66 HydrophobicContact CE1-CD1 4.09Å; Y8-Y66 AromaticContact CE1-CE1 3.7Å; Y8-Y66 HydrophobicContact CE1-CE1 3.7Å; Y8-Y66 AromaticContact CZ-CE1 3.83Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.24Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.15Å; Y8-Q69 HydrophobicContact CD2-CG 3.72Å; Y8-Q69 HydrophobicContact CE2-CB 4.5Å; Y8-Q69 HydrophobicContact CE2-CG 3.55Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; Y8-S96 WeakPolarHBondContact CB-OG 3.27Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.17Å; Y8-S96 PolarHBondContact N-O 2.92Å; Y8-S96 PolarHBondContact O-N 2.84Å; Y8-Y98 HydrophobicContact CD1-CE1 4.45Å; Y8-Y98 HydrophobicContact CD2-CE1 4.2Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.61Å; Y8-Y98 HydrophobicContact CE2-CE1 3.61Å; Y8-Y98 AromaticContact CZ-CE1 3.48Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; Y8-Y98 AromaticContact CZ-CZ 3.83Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.29Å; Y8-Y98 PolarHBondContact OH-OH 3.11Å
9T98.8Very high96.3Very high40 Ų4054.5 Ų54.525%0.24531%0.31CS..EExtended strand (participates in β ladder)trans-139.3121174.2-62.50000109.1V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.98Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.32Å; T9-T93 HydrophobicContact CG2-CG2 4.02Å; T9-Q95 HydrophobicContact CG2-CG 4.16Å
10S98.7Very high96.4Very high2 Ų256.1 Ų56.11%0.01431%0.311CS..EExtended strand (participates in β ladder)trans-119.8115.8-180-76.90000110.2R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.6Å; S10-R20 VanDerWaalsContact CA-O 3.25Å; S10-R20 WeakPolarHBondContact CA-O 3.48Å; S10-F21 VanDerWaalsContact OG-CD2 3.27Å; S10-F21 WeakPolarHBondContact OG-CD2 3.22Å; S10-D73 WeakPolarHBondContact CB-OD2 3.16Å; S10-D73 WeakPolarHBondContact OG-CB 3.43Å; S10-D73 PolarHBondContact OG-OD2 3.15Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 WeakPolarHBondContact O-CA 3.28Å; S10-L94 PolarHBondContact N-O 2.96Å; S10-L94 PolarHBondContact O-N 3.2Å
11V98.5Very high96.5Very high41 Ų4153.5 Ų53.525%0.24830%0.297CS..EExtended strand (participates in β ladder)trans-114.6115-176.1-173.80000109.6T9 R13 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.98Å; V11-R13 HydrophobicContact CG1-CG 4.5Å; V11-P19 CarbonylContact O-C 3.56Å; V11-P19 WeakPolarHBondContact O-CA 3.2Å; V11-P19 WeakPolarHBondContact O-CB 3.45Å; V11-R20 PolarHBondContact N-O 3.39Å; V11-R20 PolarHBondContact O-N 2.93Å; V11-H92 WeakPolarHBondContact CA-O 3.4Å; V11-T93 HydrophobicContact CG2-CG2 4.11Å
12S97.8Very high96.7Very high19 Ų1950.6 Ų50.613%0.13327%0.273CS..  trans-70.8142173.275.90000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 2.79Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 3.18Å; S12-H92 PolarHBondContact OG-O 2.86Å
13R95.8Very high96.8Very high63 Ų6347.8 Ų47.824%0.23826%0.26CS..  trans-135.775.4-174.8-59.1175.7-68.8-172.2-7.4110.8V11 G15 R16 E18 D38V11-R13 HydrophobicContact CG1-CG 4.5Å; R13-G15 PolarHBondContact O-N 3.28Å; R13-R16 HydrophobicContact CB-CB 4.05Å; R13-R16 PolarHBondContact O-N 2.76Å; R13-E18 PolarHBondContact NE-O 2.82Å; R13-E18 PolarHBondContact NH2-O 2.74Å; R13-D38 IonicContact CZ-OD1 3.68Å; R13-D38 IonicContact CZ-OD2 3.58Å; R13-D38 IonicContact NH1-OD1 2.79Å; R13-D38 PolarHBondContact NH1-OD1 2.93Å; R13-D38 IonicContact NH1-OD2 3.47Å; R13-D38 PolarHBondContact NH1-OD2 2.9Å; R13-D38 IonicContact NH2-OD1 3.82Å; R13-D38 PolarHBondContact NH2-OD1 2.79Å; R13-D38 IonicContact NH2-OD2 2.81Å
14P91.6Very high96.8Very high57 Ų5748.2 Ų48.237%0.3726%0.262SS..THydrogen-bonded Turntrans-50.1130-178.8-26.334.3000112R16 E88 G90P14-R16 PolarHBondContact O-N 3.45Å; P14-E88 WeakPolarHBondContact CB-O 3.1Å; P14-E88 VanDerWaalsContact CG-O 3.27Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; P14-G90 WeakPolarHBondContact CG-O 3.41Å
15G91.1Very high96.8Very high90 Ų9048.2 Ų48.293%0.92826%0.262SS*.THydrogen-bonded Turntrans74.62.2-178.200000115.9R13R13-G15 PolarHBondContact O-N 3.28Å
16R92Very high96.8Very high214 Ų21448.6 Ų48.681%0.80826%0.264SS*.SBendtrans-125.124.8179.2-57.1-174.1-179.9-171.80.1113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.05Å; R13-R16 PolarHBondContact O-N 2.76Å; P14-R16 PolarHBondContact O-N 3.45Å
17G90.9Very high96.8Very high59 Ų5948 Ų4861%0.60826%0.262SS*.SBendtrans91.3-153.7178.200000113.6
18E93.9Very high96.7Very high92 Ų9246 Ų4643%0.4326%0.255SS..SBendtrans-73.2158.2-175.9-64.5-57160.400112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 2.82Å; R13-E18 PolarHBondContact NH2-O 2.74Å; E18-R20 PolarHBondContact O-N 3.34Å; E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 IonicContact OE1-CZ 3.34Å; E18-R74 IonicContact OE1-NE 2.72Å; E18-R74 IonicContact OE1-NH1 3.5Å; E18-R74 IonicContact OE1-NH2 3.16Å; E18-R74 PolarHBondContact OE1-NH2 3.02Å; E18-R74 VanDerWaalsContact OE2-CD 3.3Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-CZ 2.62Å; E18-R74 IonicContact OE2-NE 3.98Å; E18-R74 PolarHBondContact OE2-NE 3.38Å; E18-R74 IonicContact OE2-NH2 2.62Å; E18-R74 PolarHBondContact OE2-NH2 2.93Å
19P97.1Very high96.6Very high26 Ų2652.8 Ų52.817%0.16929%0.292CS..PPolyproline II helixtrans-53138.7171.7-25.335000111.8V11 R74 L77V11-P19 CarbonylContact O-C 3.56Å; V11-P19 WeakPolarHBondContact O-CA 3.2Å; V11-P19 WeakPolarHBondContact O-CB 3.45Å; P19-R74 HydrophobicContact CG-CB 4.27Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.65Å; P19-L77 HydrophobicContact CG-CD1 3.78Å
20R98.4Very high96.5Very high86 Ų8653.6 Ų53.633%0.32530%0.297SS..EExtended strand (participates in β ladder)trans-79.2125.1171.3-171.9177.9-177.6179.6-2.4108.5S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.6Å; S10-R20 VanDerWaalsContact CA-O 3.25Å; S10-R20 WeakPolarHBondContact CA-O 3.48Å; V11-R20 PolarHBondContact N-O 3.39Å; V11-R20 PolarHBondContact O-N 2.93Å; E18-R20 PolarHBondContact O-N 3.34Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; R20-D36 IonicContact CZ-OD1 3.44Å; R20-D36 IonicContact CZ-OD2 3.76Å; R20-D36 IonicContact NE-OD1 3.58Å; R20-D36 PolarHBondContact NE-OD1 2.91Å; R20-D36 IonicContact NE-OD2 2.65Å; R20-D36 IonicContact NH2-OD1 3.52Å; R20-D36 PolarHBondContact NH2-OD1 3.33Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 3.26Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 2.99Å
21F98.8Very high96.4Very high2 Ų256.1 Ų56.11%0.00931%0.308CS..EExtended strand (participates in β ladder)trans-105.6128.2172.2175.4-88.8000109.8Y8 T9 S10 F35 S37 Y66 Q69 A70 D73Y8-F21 AromaticContact CD1-CZ 3.99Å; Y8-F21 HydrophobicContact CD1-CZ 3.99Å; Y8-F21 HydrophobicContact CD2-CE2 4.02Å; Y8-F21 HydrophobicContact CD2-CZ 4.03Å; Y8-F21 HydrophobicContact CE1-CZ 4.32Å; Y8-F21 HydrophobicContact CE2-CZ 4.34Å; Y8-F21 AromaticContact CG-CE2 3.92Å; Y8-F21 HydrophobicContact CG-CE2 3.92Å; Y8-F21 AromaticContact CG-CZ 3.82Å; Y8-F21 HydrophobicContact CG-CZ 3.82Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; S10-F21 VanDerWaalsContact OG-CD2 3.27Å; S10-F21 WeakPolarHBondContact OG-CD2 3.22Å; F21-F35 AromaticContact CD1-CD1 3.63Å; F21-F35 HydrophobicContact CD1-CD1 3.63Å; F21-F35 AromaticContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CD1-CE1 3.76Å; F21-F35 AromaticContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CE1 4.26Å; F21-S37 PolarHBondContact N-OG 2.87Å; F21-S37 PolarHBondContact O-N 3.47Å; F21-S37 PolarHBondContact O-OG 2.91Å; F21-Y66 HydrophobicContact CE1-CD1 4.11Å; F21-Y66 HydrophobicContact CE1-CG 4.34Å; F21-Y66 HydrophobicContact CZ-CD1 4.24Å; F21-Q69 HydrophobicContact CE2-CB 4.19Å; F21-Q69 HydrophobicContact CE2-CG 3.58Å; F21-Q69 HydrophobicContact CZ-CB 4.09Å; F21-Q69 HydrophobicContact CZ-CG 3.8Å; F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 4.09Å; F21-A70 HydrophobicContact CD2-CB 4.24Å; F21-A70 HydrophobicContact CG-CB 3.72Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.08Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.23Å
22I98.8Very high96.4Very high34 Ų3454.1 Ų54.117%0.17430%0.296CS..EExtended strand (participates in β ladder)trans-124.7133.9172.7-58.2174.6000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.36Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.32Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; I22-V24 HydrophobicContact CG2-CG1 4.38Å; I22-F35 WeakPolarHBondContact CA-O 3.3Å
23S98.8Very high96.5Very high0 Ų053.2 Ų53.20%029%0.29CS..EExtended strand (participates in β ladder)trans-120.4139.4167.7166.10000109.7F7 Y8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.41Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.31Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.35Å; S23-R34 CarbonylContact O-C 3.57Å; S23-R34 VanDerWaalsContact O-CA 3.32Å; S23-R34 WeakPolarHBondContact O-CA 3.49Å; S23-F35 PolarHBondContact N-O 3.05Å; S23-F35 PolarHBondContact O-N 3.4Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.45Å
24V98.9Very high96.6Very high22 Ų2253.3 Ų53.313%0.13329%0.29CS..EExtended strand (participates in β ladder)trans-134.2140.4168.2-640000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.95Å; F7-V24 PolarHBondContact O-N 2.82Å; I22-V24 HydrophobicContact CG2-CG1 4.38Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.89Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; V24-V33 WeakPolarHBondContact CA-O 3.42Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.13Å
25G98.8Very high96.9Very high0 Ų050.8 Ų50.80%027%0.274CS..EExtended strand (participates in β ladder)trans-115.9139.6177.700000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.53Å; R5-G25 WeakPolarHBondContact O-CA 3.36Å; G25-Q31 WeakPolarHBondContact O-CA 3.42Å; G25-Q31 WeakPolarHBondContact O-CG 3.32Å; G25-F32 WeakPolarHBondContact O-CD1 3.3Å; G25-F32 PolarHBondContact O-N 3.15Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 VanDerWaalsContact N-O 3.13Å
26Y98.8Very high97.3Very high72 Ų7247.6 Ų47.628%0.28224%0.235SC..EExtended strand (participates in β ladder)trans-124.8138.5178.1-76.6-100.7000110.8M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; R5-Y26 PolarHBondContact N-O 3.44Å; R5-Y26 PolarHBondContact O-N 3.33Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CD2-CE2 4.43Å; F7-Y26 AromaticContact CE2-CD2 3.92Å; F7-Y26 HydrophobicContact CE2-CD2 3.92Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.89Å; Y26-T30 WeakPolarHBondContact CA-O 3.2Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.13Å; Y26-Q31 HydrophobicContact CE2-CG 3.98Å
27V98.2Very high97.6Very high0 Ų039 Ų390%021%0.208CC..EExtended strand (participates in β ladder)trans-109.5118.8157.9172.40000105.8S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.44Å; S3-V27 WeakPolarHBondContact O-CA 3.18Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; V27-D29 PolarHBondContact O-N 3.43Å; V27-T30 PolarHBondContact N-O 2.82Å; V27-T30 WeakPolarHBondContact O-CB 3.5Å; V27-T30 PolarHBondContact O-N 3.24Å; V27-F32 HydrophobicContact CG2-CD1 3.9Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-W50 HydrophobicContact CB-CH2 4.28Å; V27-W50 HydrophobicContact CB-CZ2 4.27Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.3Å; V27-L167 HydrophobicContact CG1-CD1 3.78Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.9Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L178 HydrophobicContact CG1-CD1 4.18Å
28D96.5Very high97.9Very high38 Ų3839.8 Ų39.820%0.20320%0.198CC..THydrogen-bonded Turntrans48.9-123.9-165.1-57-39.8000110.5H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.42Å; H2-D28 IonicContact CE1-OD2 3.74Å; H2-D28 IonicContact CG-OD2 3.89Å; H2-D28 IonicContact ND1-OD1 2.64Å; H2-D28 IonicContact ND1-OD2 2.81Å; H2-D28 PolarHBondContact ND1-OD2 3.1Å; S3-D28 PolarHBondContact N-OD1 3.1Å; S3-D28 PolarHBondContact O-N 2.95Å; S3-D28 PolarHBondContact OG-OD1 2.68Å
29D95.8Very high98.1Very high152 Ų15237.1 Ų37.181%0.81319%0.192SC*.THydrogen-bonded Turntrans-94.89.2178.5-60.9-50.7000113.1V27V27-D29 PolarHBondContact O-N 3.43Å
30T96.8Very high98Very high56 Ų5641.5 Ų41.534%0.34423%0.23SC..EExtended strand (participates in β ladder)trans-101.9113.6-178.1-590000111.4Y26 V27 F32 A48Y26-T30 WeakPolarHBondContact CA-O 3.2Å; V27-T30 PolarHBondContact N-O 2.82Å; V27-T30 WeakPolarHBondContact O-CB 3.5Å; V27-T30 PolarHBondContact O-N 3.24Å; T30-F32 PolarHBondContact O-N 3.03Å; T30-A48 HydrophobicContact CG2-CB 4.34Å
31Q98.2Very high98Very high55 Ų5541.2 Ų41.226%0.25724%0.242SC..EExtended strand (participates in β ladder)trans-66.5126.9170.8-167.3-176.7-1000110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; G25-Q31 WeakPolarHBondContact O-CA 3.42Å; G25-Q31 WeakPolarHBondContact O-CG 3.32Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.13Å; Y26-Q31 HydrophobicContact CE2-CG 3.98Å; Q31-V33 PolarHBondContact NE2-O 2.89Å; Q31-R47 HydrophobicContact CG-CB 4.24Å; Q31-R47 HydrophobicContact CG-CG 4.47Å
32F98.1Very high97.9Very high0 Ų042.9 Ų42.90%025%0.252CS..EExtended strand (participates in β ladder)trans-119.3-22.1-17875.7-83.2000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.37Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.86Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; G25-F32 WeakPolarHBondContact O-CD1 3.3Å; G25-F32 PolarHBondContact O-N 3.15Å; V27-F32 HydrophobicContact CG2-CD1 3.9Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; T30-F32 PolarHBondContact O-N 3.03Å; F32-R47 PolarHBondContact O-N 2.82Å; F32-A48 HydrophobicContact CB-CB 4.06Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.27Å; F32-W50 HydrophobicContact CB-CZ3 4.06Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.6Å; F32-W50 HydrophobicContact CD2-CH2 3.6Å; F32-W50 AromaticContact CD2-CZ3 3.96Å; F32-W50 HydrophobicContact CD2-CZ3 3.96Å; F32-W50 HydrophobicContact CE2-CH2 4.47Å; F32-W50 AromaticContact CG-CH2 3.34Å; F32-W50 HydrophobicContact CG-CH2 3.34Å; F32-W50 AromaticContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-Y170 HydrophobicContact CE2-CD2 4.17Å; F32-Y170 AromaticContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å
33V98.6Very high97.9Very high0 Ų048.1 Ų48.10%027%0.27CS..EExtended strand (participates in β ladder)trans-139.4156.9176.1-72.80000112.7Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.02Å; V24-V33 WeakPolarHBondContact CA-O 3.42Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 VanDerWaalsContact N-O 3.13Å; Q31-V33 PolarHBondContact NE2-O 2.89Å; V33-E44 HydrophobicContact CB-CG 4Å; V33-E44 WeakPolarHBondContact CB-OE1 3.28Å; V33-E44 HydrophobicContact CG1-CG 4.1Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.29Å; V33-W59 HydrophobicContact CG1-CH2 4.15Å; V33-W59 HydrophobicContact CG1-CZ3 3.98Å
34R98.7Very high97.8Very high65 Ų6548.3 Ų48.325%0.24527%0.271CS..EExtended strand (participates in β ladder)trans-146.4142.1171.5-179.6177.6173.386.85110.9S23 V24 D36 E44 E45 R47S23-R34 CarbonylContact O-C 3.57Å; S23-R34 VanDerWaalsContact O-CA 3.32Å; S23-R34 WeakPolarHBondContact O-CA 3.49Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.13Å; R34-D36 IonicContact CZ-OD2 2.68Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 3.09Å; R34-E44 WeakPolarHBondContact O-CA 3.38Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 3.47Å; R34-R47 HydrophobicContact CB-CG 3.95Å
35F98.8Very high97.8Very high4 Ų450.1 Ų50.12%0.01828%0.278CS..EExtended strand (participates in β ladder)trans-127.2143.2164177.5-81.8000109.7F21 I22 S23 P42 R43 T63 Y66 K67F21-F35 AromaticContact CD1-CD1 3.63Å; F21-F35 HydrophobicContact CD1-CD1 3.63Å; F21-F35 AromaticContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CD1-CE1 3.76Å; F21-F35 AromaticContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 3.83Å; F21-F35 HydrophobicContact CE1-CE1 4.26Å; I22-F35 WeakPolarHBondContact CA-O 3.3Å; S23-F35 PolarHBondContact N-O 3.05Å; S23-F35 PolarHBondContact O-N 3.4Å; F35-P42 HydrophobicContact CE2-CB 4.04Å; F35-P42 HydrophobicContact CZ-CB 3.78Å; F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.28Å; F35-T63 HydrophobicContact CE2-CG2 4.46Å; F35-Y66 HydrophobicContact CB-CD2 3.79Å; F35-Y66 HydrophobicContact CB-CE2 4.36Å; F35-Y66 HydrophobicContact CB-CG 4.01Å; F35-Y66 HydrophobicContact CD1-CG 4.48Å; F35-Y66 AromaticContact CD2-CD2 3.97Å; F35-Y66 HydrophobicContact CD2-CD2 3.97Å; F35-Y66 HydrophobicContact CD2-CG 4.23Å; F35-Y66 AromaticContact CG-CD2 3.99Å; F35-Y66 HydrophobicContact CG-CD2 3.99Å; F35-Y66 AromaticContact CG-CG 4Å; F35-Y66 HydrophobicContact CG-CG 4Å; F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.03Å
36D98.7Very high97.8Very high22 Ų2252.4 Ų52.412%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-139.9118.8176.3-161.8-29.3000110.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.44Å; R20-D36 IonicContact CZ-OD2 3.76Å; R20-D36 IonicContact NE-OD1 3.58Å; R20-D36 PolarHBondContact NE-OD1 2.91Å; R20-D36 IonicContact NE-OD2 2.65Å; R20-D36 IonicContact NH2-OD1 3.52Å; R20-D36 PolarHBondContact NH2-OD1 3.33Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 3.26Å; R34-D36 IonicContact CZ-OD2 2.68Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 3.09Å; D36-D38 PolarHBondContact O-N 2.97Å; D36-D38 PolarHBondContact OD1-N 2.91Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3.22Å
37S98.3Very high97.7Very high34 Ų3454.8 Ų54.824%0.23830%0.301CS..THydrogen-bonded Turntrans-67-20.9-178.369.20000113.6F21 P42F21-S37 PolarHBondContact N-OG 2.87Å; F21-S37 PolarHBondContact O-N 3.47Å; F21-S37 PolarHBondContact O-OG 2.91Å; S37-P42 WeakPolarHBondContact O-CG 3.43Å
38D97.3Very high97.6Very high76 Ų7655 Ų5541%0.40630%0.303SS..THydrogen-bonded Turntrans-88-3.5179.4-79.76.4000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.68Å; R13-D38 IonicContact CZ-OD2 3.58Å; R13-D38 IonicContact NH1-OD1 2.79Å; R13-D38 PolarHBondContact NH1-OD1 2.93Å; R13-D38 IonicContact NH1-OD2 3.47Å; R13-D38 PolarHBondContact NH1-OD2 2.9Å; R13-D38 IonicContact NH2-OD1 3.82Å; R13-D38 PolarHBondContact NH2-OD1 2.79Å; R13-D38 IonicContact NH2-OD2 2.81Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 2.99Å; D36-D38 PolarHBondContact O-N 2.97Å; D36-D38 PolarHBondContact OD1-N 2.91Å
39A97.2Very high97.5Very high36 Ų3656.8 Ų56.830%0.29832%0.317SS..SBendtrans-62.1149.7175.200000110.7D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3.22Å; A39-S41 PolarHBondContact O-N 3.13Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.44Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.41Å
40A96.8Very high97.4Very high118 Ų11850.4 Ų50.498%0.97528%0.281SS*.SBendtrans-59.2-30.1178.700000112.9
41S96.6Very high97.4Very high80 Ų8047.8 Ų47.856%0.55927%0.265SS*.SBendtrans-133.790.3170.3-175.10000108.6A39 R43A39-S41 PolarHBondContact O-N 3.13Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 2.87Å; S41-R43 VanDerWaalsContact O-N 3.14Å
42P97.4Very high97.2Very high36 Ų3651.1 Ų51.123%0.23428%0.281CS..  trans-64.7113.7-176.3-2435.4000112F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4.04Å; F35-P42 HydrophobicContact CZ-CB 3.78Å; S37-P42 WeakPolarHBondContact O-CG 3.43Å; A39-P42 WeakPolarHBondContact O-CD 3.44Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.41Å; P42-K67 WeakPolarHBondContact O-CE 3.39Å; P42-K67 PolarHBondContact O-NZ 3.28Å
43R98.2Very high97Very high144 Ų14456.6 Ų56.654%0.54331%0.306SS..  trans-147.2158.6177.162.8-176.6170-179-1.9110.3F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.43Å; F35-R43 WeakPolarHBondContact CD2-O 3.28Å; S41-R43 PolarHBondContact O-N 2.87Å; S41-R43 VanDerWaalsContact O-N 3.14Å; R43-E45 HydrophobicContact CG-CG 4.02Å; R43-E45 IonicContact NE-OE1 3.53Å; R43-T63 HydrophobicContact CB-CG2 4.21Å
44E98.3Very high96.9Very high5 Ų557.2 Ų57.22%0.02331%0.309CS..  trans-70.6135.4167-168.5-178.5-137.700108.9V33 R34 W59 N62 T63 Y66V33-E44 HydrophobicContact CB-CG 4Å; V33-E44 WeakPolarHBondContact CB-OE1 3.28Å; V33-E44 HydrophobicContact CG1-CG 4.1Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.32Å; R34-E44 WeakPolarHBondContact O-CA 3.38Å; E44-W59 HydrophobicContact CB-CE3 4.18Å; E44-W59 HydrophobicContact CB-CZ3 4.42Å; E44-W59 HydrophobicContact CG-CE3 4.19Å; E44-W59 HydrophobicContact CG-CZ3 3.94Å; E44-N62 WeakPolarHBondContact OE2-CB 3.07Å; E44-N62 PolarHBondContact OE2-ND2 2.64Å; E44-T63 PolarHBondContact N-OG1 2.88Å; E44-Y66 HydrophobicContact CB-CD2 4.18Å; E44-Y66 HydrophobicContact CB-CE2 3.95Å; E44-Y66 VanDerWaalsContact CD-CE2 3.41Å; E44-Y66 HydrophobicContact CG-CD2 4.4Å; E44-Y66 HydrophobicContact CG-CE2 3.73Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.4Å; E44-Y66 PolarHBondContact OE1-OH 3.44Å
45E98.2Very high96.8Very high59 Ų5955.5 Ų55.528%0.27631%0.312SS..EExtended strand (participates in β ladder)trans-124.3139.2-175.9-62.4-178.4150.800110.8V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.45Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 3.47Å; R43-E45 HydrophobicContact CG-CG 4.02Å; R43-E45 IonicContact NE-OE1 3.53Å; E45-R47 IonicContact OE2-CZ 3.74Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 3.18Å
46P98.1Very high96.7Very high49 Ų4959.3 Ų59.332%0.31834%0.337SS..EExtended strand (participates in β ladder)trans-66144.1174.429.7-35.9000110.9I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.45Å; P46-I51 VanDerWaalsContact CB-CG2 3.45Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P46-W59 HydrophobicContact CB-CH2 3.71Å; P46-W59 HydrophobicContact CB-CZ2 4.07Å; P46-W59 HydrophobicContact CG-CH2 4.33Å
47R97.9Very high96.7Very high121 Ų12164.9 Ų64.946%0.45736%0.363SS..  trans-128-3.4175.1-59.2-64.7170.5175.6-2.6113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.24Å; Q31-R47 HydrophobicContact CG-CG 4.47Å; F32-R47 PolarHBondContact O-N 2.82Å; R34-R47 HydrophobicContact CB-CG 3.95Å; E45-R47 IonicContact OE2-CZ 3.74Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 3.18Å
48A95.4Very high96.7Very high4 Ų463.8 Ų63.83%0.03335%0.353CS..SBendtrans-135.7143.7172.400000110.6T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.34Å; F32-A48 HydrophobicContact CB-CB 4.06Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.12Å; A48-W50 PolarHBondContact O-N 3.44Å; A48-W50 VanDerWaalsContact O-N 3.15Å; A48-I51 VanDerWaalsContact O-CG2 3.31Å; A48-I51 WeakPolarHBondContact O-CG2 3.23Å; A48-I51 PolarHBondContact O-N 3.17Å
49P94.4Very high96.7Very high77 Ų7762 Ų6250%0.534%0.341SS..G310 helixtrans-60.3-31.2-174.6-27.535.8000114.9I51 E52P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 3.07Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.42Å
50W93.5Very high96.8Very high18 Ų1865.4 Ų65.47%0.06835%0.354CS..G310 helixtrans-73.2-14.1-175.753.7-106.6000113.9V27 F32 A48 Q53 Y170 N173V27-W50 HydrophobicContact CB-CH2 4.28Å; V27-W50 HydrophobicContact CB-CZ2 4.27Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.3Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.27Å; F32-W50 HydrophobicContact CB-CZ3 4.06Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.6Å; F32-W50 HydrophobicContact CD2-CH2 3.6Å; F32-W50 AromaticContact CD2-CZ3 3.96Å; F32-W50 HydrophobicContact CD2-CZ3 3.96Å; F32-W50 HydrophobicContact CE2-CH2 4.47Å; F32-W50 AromaticContact CG-CH2 3.34Å; F32-W50 HydrophobicContact CG-CH2 3.34Å; F32-W50 AromaticContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.12Å; A48-W50 PolarHBondContact O-N 3.44Å; A48-W50 VanDerWaalsContact O-N 3.15Å; W50-Q53 WeakPolarHBondContact O-CG 3.31Å; W50-Y170 HydrophobicContact CE3-CD1 4.45Å; W50-Y170 HydrophobicContact CH2-CD2 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.08Å; W50-Y170 AromaticContact CZ3-CD1 3.7Å; W50-Y170 HydrophobicContact CZ3-CD1 3.7Å; W50-Y170 HydrophobicContact CZ3-CD2 4.32Å; W50-Y170 HydrophobicContact CZ3-CE1 4.49Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; W50-N173 HydrophobicContact CB-CB 4.48Å
51I96.4Very high96.8Very high0 Ų065.3 Ų65.30%033%0.329CS..G310 helixtrans-86.9-19.5173.9-159.869.3000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; V33-I51 HydrophobicContact CG1-CG1 4.29Å; P46-I51 HydrophobicContact CB-CG2 3.45Å; P46-I51 VanDerWaalsContact CB-CG2 3.45Å; A48-I51 VanDerWaalsContact O-CG2 3.31Å; A48-I51 WeakPolarHBondContact O-CG2 3.23Å; A48-I51 PolarHBondContact O-N 3.17Å; P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 3.07Å; I51-Q53 PolarHBondContact O-N 3.02Å; I51-Q53 VanDerWaalsContact O-N 3.1Å; I51-E54 HydrophobicContact CD1-CG 3.74Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.42Å; I51-E54 WeakPolarHBondContact O-CG 3.5Å; I51-E54 PolarHBondContact O-N 3.4Å; I51-Y58 HydrophobicContact CD1-CE1 4.3Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.4Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.05Å; I51-W59 HydrophobicContact CG2-CH2 3.68Å; I51-W59 HydrophobicContact CG2-CZ2 4.03Å; I51-W59 WeakPolarHBondContact O-CZ2 3.02Å; I51-Y170 HydrophobicContact CD1-CD1 3.77Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å
52E94.7Very high96.9Very high125 Ų12562.3 Ų62.358%0.58431%0.306SS*.THydrogen-bonded Turntrans-64.3-19-176.5-64.7179-165.500113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.42Å; E52-E54 PolarHBondContact O-N 2.82Å
53Q93.9Very high97Very high115 Ų11561 Ų6154%0.53730%0.298SS..THydrogen-bonded Turntrans-73.4-12.9174.870.8-176.543.800113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.31Å; I51-Q53 PolarHBondContact O-N 3.02Å; I51-Q53 VanDerWaalsContact O-N 3.1Å; Q53-N173 PolarHBondContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.36Å
54E96.2Very high97Very high13 Ų1359.7 Ų59.76%0.06130%0.297CS..SBendtrans-67.4138.5175.5-64.2-60.8162.200110.8I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.74Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.42Å; I51-E54 WeakPolarHBondContact O-CG 3.5Å; I51-E54 PolarHBondContact O-N 3.4Å; E52-E54 PolarHBondContact O-N 2.82Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CD2 4.48Å; E54-Y58 HydrophobicContact CB-CE1 4.27Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.14Å; E54-Y58 HydrophobicContact CG-CD2 4.41Å; E54-Y58 HydrophobicContact CG-CE1 4.34Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 3.02Å; E54-R169 IonicContact OE1-CZ 3.73Å; E54-R169 IonicContact OE1-NE 2.82Å; E54-R169 PolarHBondContact OE1-NE 2.92Å; E54-R169 IonicContact OE1-NH2 3.71Å; E54-R169 PolarHBondContact OE1-NH2 3.23Å; E54-R169 IonicContact OE2-CZ 2.82Å; E54-R169 IonicContact OE2-NE 3.84Å; E54-R169 PolarHBondContact OE2-NE 3.06Å; E54-R169 IonicContact OE2-NH2 3.94Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E54-N173 PolarHBondContact OE1-ND2 3.06Å
55G96.6Very high97Very high30 Ų3063.2 Ų63.231%0.30932%0.316SS..  trans-70.2166.6-175.600000114E57 Y58G55-E57 PolarHBondContact O-N 2.77Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 3.27Å
56P97.4Very high97Very high84 Ų8460.6 Ų60.655%0.54530%0.303SS..Hα-helixtrans-57-32.8-179.223.4-32.6000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.23Å; P56-W59 PolarHBondContact O-N 2.69Å; P56-D60 WeakPolarHBondContact O-CB 3.35Å; P56-D60 PolarHBondContact O-N 3Å
57E97.9Very high97Very high139 Ų13962.3 Ų62.365%0.6531%0.306SS*.Hα-helixtrans-63.2-33.3178.8-6178-171.500112.6G55 R61G55-E57 PolarHBondContact O-N 2.77Å; E57-R61 WeakPolarHBondContact O-CB 3.15Å; E57-R61 PolarHBondContact O-N 2.81Å
58Y97.8Very high97Very high11 Ų1159.3 Ų59.34%0.04331%0.307CS..Hα-helixtrans-63.8-51.9174.5171-91.4000110.2I51 E54 G55 P56 D60 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.3Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CD2 4.48Å; E54-Y58 HydrophobicContact CB-CE1 4.27Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.14Å; E54-Y58 HydrophobicContact CG-CD2 4.41Å; E54-Y58 HydrophobicContact CG-CE1 4.34Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 3.27Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.23Å; Y58-D60 PolarHBondContact O-N 2.75Å; Y58-R61 PolarHBondContact O-N 2.78Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.35Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.33Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.45Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.13Å; Y58-N62 PolarHBondContact O-N 3.49Å; Y58-N62 PolarHBondContact O-ND2 3.24Å; Y58-N62 VanDerWaalsContact O-ND2 3.1Å; Y58-W166 AromaticContact CD2-CH2 3.65Å; Y58-W166 HydrophobicContact CD2-CH2 3.65Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CE2-CE3 4.35Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.47Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.34Å; Y58-Y170 PolarHBondContact OH-OH 3.17Å
59W98.4Very high97.1Very high39 Ų3960.7 Ų60.715%0.14831%0.313CS..Hα-helixtrans-63.9-42.7-177.8-63.2111.7000112.5V33 E44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.15Å; V33-W59 HydrophobicContact CG1-CZ3 3.98Å; E44-W59 HydrophobicContact CB-CE3 4.18Å; E44-W59 HydrophobicContact CB-CZ3 4.42Å; E44-W59 HydrophobicContact CG-CE3 4.19Å; E44-W59 HydrophobicContact CG-CZ3 3.94Å; P46-W59 HydrophobicContact CB-CH2 3.71Å; P46-W59 HydrophobicContact CB-CZ2 4.07Å; P46-W59 HydrophobicContact CG-CH2 4.33Å; I51-W59 HydrophobicContact CB-CH2 4.4Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.05Å; I51-W59 HydrophobicContact CG2-CH2 3.68Å; I51-W59 HydrophobicContact CG2-CZ2 4.03Å; I51-W59 WeakPolarHBondContact O-CZ2 3.02Å; E54-W59 PolarHBondContact O-NE1 3.02Å; P56-W59 PolarHBondContact O-N 2.69Å; W59-T63 WeakPolarHBondContact O-CB 2.99Å; W59-T63 PolarHBondContact O-N 3.41Å; W59-T63 PolarHBondContact O-OG1 2.82Å
60D98.4Very high97.3Very high107 Ų10757.8 Ų57.857%0.57230%0.295SS*.Hα-helixtrans-64.9-48177.6-77.4-19.3000110.9P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.35Å; P56-D60 PolarHBondContact O-N 3Å; Y58-D60 PolarHBondContact O-N 2.75Å; D60-T63 PolarHBondContact O-N 2.81Å; D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 2.84Å
61R98.1Very high97.5Very high116 Ų11661.6 Ų61.644%0.43831%0.314SS..Hα-helixtrans-59.5-51.9179.8-177.4-176.268.4176.82.3111.6E57 Y58 T63 Q64 I65 W166E57-R61 WeakPolarHBondContact O-CB 3.15Å; E57-R61 PolarHBondContact O-N 2.81Å; Y58-R61 PolarHBondContact O-N 2.78Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.75Å; R61-Q64 PolarHBondContact O-N 3.37Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; R61-I65 HydrophobicContact CG-CD1 4.18Å; R61-I65 WeakPolarHBondContact O-CG1 3.36Å; R61-I65 PolarHBondContact O-N 2.99Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.33Å
62N98Very high97.6Very high16 Ų1664.9 Ų64.99%0.08633%0.334CS..Hα-helixtrans-67.3-36.4-178.5-71.3-40.6000112E44 Y58 Q64 I65 Y66E44-N62 WeakPolarHBondContact OE2-CB 3.07Å; E44-N62 PolarHBondContact OE2-ND2 2.64Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.35Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.33Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.45Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.13Å; Y58-N62 PolarHBondContact O-N 3.49Å; Y58-N62 PolarHBondContact O-ND2 3.24Å; Y58-N62 VanDerWaalsContact O-ND2 3.1Å; N62-Q64 VanDerWaalsContact C-N 3.27Å; N62-Q64 PolarHBondContact O-N 2.8Å; N62-I65 WeakPolarHBondContact O-CB 3.29Å; N62-I65 PolarHBondContact O-N 2.7Å; N62-I65 VanDerWaalsContact O-N 3.12Å; N62-Y66 HydrophobicContact CB-CE2 4.03Å; N62-Y66 WeakPolarHBondContact O-CD2 3.39Å; N62-Y66 PolarHBondContact O-N 3.32Å
63T98.6Very high97.8Very high10 Ų1059.1 Ų59.16%0.06131%0.307CS..Hα-helixtrans-55.9-43.4171.3-67.60000111.5F35 R43 E44 W59 D60 R61 K67F35-T63 HydrophobicContact CE2-CG2 4.46Å; R43-T63 HydrophobicContact CB-CG2 4.21Å; E44-T63 PolarHBondContact N-OG1 2.88Å; W59-T63 WeakPolarHBondContact O-CB 2.99Å; W59-T63 PolarHBondContact O-N 3.41Å; W59-T63 PolarHBondContact O-OG1 2.82Å; D60-T63 PolarHBondContact O-N 2.81Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.75Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3Å; T63-K67 VanDerWaalsContact O-N 3.08Å
64Q98.6Very high98Very high115 Ų11556.5 Ų56.554%0.53729%0.293SS..Hα-helixtrans-67-39.4176-63.8-53.2-37.500112.4D60 R61 N62 Y66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.47Å; D60-Q64 PolarHBondContact O-N 2.84Å; R61-Q64 PolarHBondContact O-N 3.37Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; N62-Q64 VanDerWaalsContact C-N 3.27Å; N62-Q64 PolarHBondContact O-N 2.8Å; Q64-Y66 PolarHBondContact O-N 3.08Å; Q64-K67 PolarHBondContact O-N 2.04Å; Q64-A68 WeakPolarHBondContact O-CB 3.4Å; Q64-A68 PolarHBondContact O-N 3.28Å
65I97.9Very high98Very high79 Ų7961.6 Ų61.641%0.40532%0.316SS..Hα-helixtrans-57.4-48.5175.6-70.1168.6000110.6R61 N62 K67 A68 Q69R61-I65 HydrophobicContact CG-CD1 4.18Å; R61-I65 WeakPolarHBondContact O-CG1 3.36Å; R61-I65 PolarHBondContact O-N 2.99Å; N62-I65 WeakPolarHBondContact O-CB 3.29Å; N62-I65 PolarHBondContact O-N 2.7Å; N62-I65 VanDerWaalsContact O-N 3.12Å; I65-K67 PolarHBondContact O-N 2.86Å; I65-A68 PolarHBondContact O-N 3.13Å; I65-Q69 WeakPolarHBondContact O-CB 3.12Å; I65-Q69 PolarHBondContact O-N 3.02Å
66Y98.4Very high98.1Very high4 Ų461.9 Ų61.92%0.01631%0.313CS..Hα-helixtrans-69.6-32.3179.5-60.8-55.6000113.3Y6 Y8 F21 S23 F35 E44 N62 Q64 Q69 A70Y6-Y66 WeakPolarHBondContact CE1-OH 3.26Å; Y8-Y66 HydrophobicContact CE1-CD1 4.09Å; Y8-Y66 AromaticContact CE1-CE1 3.7Å; Y8-Y66 HydrophobicContact CE1-CE1 3.7Å; Y8-Y66 AromaticContact CZ-CE1 3.83Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.24Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.15Å; F21-Y66 HydrophobicContact CE1-CD1 4.11Å; F21-Y66 HydrophobicContact CE1-CG 4.34Å; F21-Y66 HydrophobicContact CZ-CD1 4.24Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.45Å; F35-Y66 HydrophobicContact CB-CD2 3.79Å; F35-Y66 HydrophobicContact CB-CE2 4.36Å; F35-Y66 HydrophobicContact CB-CG 4.01Å; F35-Y66 HydrophobicContact CD1-CG 4.48Å; F35-Y66 AromaticContact CD2-CD2 3.97Å; F35-Y66 HydrophobicContact CD2-CD2 3.97Å; F35-Y66 HydrophobicContact CD2-CG 4.23Å; F35-Y66 AromaticContact CG-CD2 3.99Å; F35-Y66 HydrophobicContact CG-CD2 3.99Å; F35-Y66 AromaticContact CG-CG 4Å; F35-Y66 HydrophobicContact CG-CG 4Å; E44-Y66 HydrophobicContact CB-CD2 4.18Å; E44-Y66 HydrophobicContact CB-CE2 3.95Å; E44-Y66 VanDerWaalsContact CD-CE2 3.41Å; E44-Y66 HydrophobicContact CG-CD2 4.4Å; E44-Y66 HydrophobicContact CG-CE2 3.73Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.4Å; E44-Y66 PolarHBondContact OE1-OH 3.44Å; N62-Y66 HydrophobicContact CB-CE2 4.03Å; N62-Y66 WeakPolarHBondContact O-CD2 3.39Å; N62-Y66 PolarHBondContact O-N 3.32Å; Q64-Y66 PolarHBondContact O-N 3.08Å; Y66-Q69 PolarHBondContact O-N 2.99Å; Y66-A70 WeakPolarHBondContact O-CB 3.11Å; Y66-A70 PolarHBondContact O-N 3.37Å
67K98.4Very high98.1Very high85 Ų8558.3 Ų58.337%0.3729%0.29SS..Hα-helixtrans-64.1-42.1172.2-76.2176.8179.2175.90111.7F35 P42 T63 Q64 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.03Å; P42-K67 WeakPolarHBondContact O-CE 3.39Å; P42-K67 PolarHBondContact O-NZ 3.28Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3Å; T63-K67 VanDerWaalsContact O-N 3.08Å; Q64-K67 PolarHBondContact O-N 2.04Å; I65-K67 PolarHBondContact O-N 2.86Å; K67-Q71 PolarHBondContact O-N 2.86Å
68A98.4Very high98.1Very high58 Ų5857.6 Ų57.648%0.47928%0.281SS..Hα-helixtrans-64.6-46.3174.400000111Q64 I65 A70 Q71 T72Q64-A68 WeakPolarHBondContact O-CB 3.4Å; Q64-A68 PolarHBondContact O-N 3.28Å; I65-A68 PolarHBondContact O-N 3.13Å; A68-A70 VanDerWaalsContact C-N 3.31Å; A68-A70 PolarHBondContact O-N 3.06Å; A68-Q71 WeakPolarHBondContact O-CB 3.39Å; A68-Q71 PolarHBondContact O-N 3.42Å; A68-T72 PolarHBondContact O-N 3.02Å; A68-T72 PolarHBondContact O-OG1 2.99Å
69Q98.3Very high98.1Very high33 Ų3361 Ų6115%0.15430%0.3CS..Hα-helixtrans-59.5-40.5177.5-172.766.154.300112.4Y8 F21 I65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.72Å; Y8-Q69 HydrophobicContact CE2-CB 4.5Å; Y8-Q69 HydrophobicContact CE2-CG 3.55Å; F21-Q69 HydrophobicContact CE2-CB 4.19Å; F21-Q69 HydrophobicContact CE2-CG 3.58Å; F21-Q69 HydrophobicContact CZ-CB 4.09Å; F21-Q69 HydrophobicContact CZ-CG 3.8Å; I65-Q69 WeakPolarHBondContact O-CB 3.12Å; I65-Q69 PolarHBondContact O-N 3.02Å; Y66-Q69 PolarHBondContact O-N 2.99Å; Q69-Q71 PolarHBondContact O-N 3.06Å; Q69-T72 WeakPolarHBondContact O-CB 3.24Å; Q69-T72 PolarHBondContact O-N 2.9Å; Q69-T72 VanDerWaalsContact O-N 3.11Å; Q69-D73 PolarHBondContact NE2-OD1 3.47Å; Q69-D73 WeakPolarHBondContact O-CB 3.16Å; Q69-D73 PolarHBondContact O-N 2.76Å
70A98.2Very high98Very high17 Ų1759.5 Ų59.514%0.1430%0.295CS..Hα-helixtrans-59-35.4176.300000112.4F21 Y66 A68 R74F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 4.09Å; F21-A70 HydrophobicContact CD2-CB 4.24Å; F21-A70 HydrophobicContact CG-CB 3.72Å; Y66-A70 WeakPolarHBondContact O-CB 3.11Å; Y66-A70 PolarHBondContact O-N 3.37Å; A68-A70 VanDerWaalsContact C-N 3.31Å; A68-A70 PolarHBondContact O-N 3.06Å; A70-R74 WeakPolarHBondContact O-CB 3.38Å; A70-R74 PolarHBondContact O-N 2.81Å; A70-R74 VanDerWaalsContact O-N 3.11Å
71Q98.1Very high98Very high97 Ų9757.7 Ų57.745%0.45328%0.28SS..Hα-helixtrans-72.2-42173.5-62.4-52.9-50.200111.9K67 A68 Q69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.86Å; A68-Q71 WeakPolarHBondContact O-CB 3.39Å; A68-Q71 PolarHBondContact O-N 3.42Å; Q69-Q71 PolarHBondContact O-N 3.06Å; Q71-D73 VanDerWaalsContact C-N 3.32Å; Q71-D73 PolarHBondContact O-N 2.89Å; Q71-R74 WeakPolarHBondContact O-CB 3Å; Q71-R74 PolarHBondContact O-N 3.19Å; Q71-E75 PolarHBondContact O-N 3.05Å; Q71-E75 VanDerWaalsContact O-N 3.09Å
72T97.9Very high97.9Very high70 Ų7054.2 Ų54.243%0.42928%0.281SS..Hα-helixtrans-59.7-41.6174.8-58.70000112.2A68 Q69 E75 S76A68-T72 PolarHBondContact O-N 3.02Å; A68-T72 PolarHBondContact O-OG1 2.99Å; Q69-T72 WeakPolarHBondContact O-CB 3.24Å; Q69-T72 PolarHBondContact O-N 2.9Å; Q69-T72 VanDerWaalsContact O-N 3.11Å; T72-E75 PolarHBondContact O-N 2.86Å; T72-S76 WeakPolarHBondContact O-CB 3.5Å; T72-S76 PolarHBondContact O-N 2.86Å; T72-S76 PolarHBondContact O-OG 3.37Å
73D97.9Very high97.9Very high4 Ų456.2 Ų56.22%0.02129%0.287CS..Hα-helixtrans-69.8-35.5178.6-80.515000111.7S10 F21 Q69 Q71 E75 S76 L77 L94S10-D73 WeakPolarHBondContact CB-OD2 3.16Å; S10-D73 WeakPolarHBondContact OG-CB 3.43Å; S10-D73 PolarHBondContact OG-OD2 3.15Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.08Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.23Å; Q69-D73 PolarHBondContact NE2-OD1 3.47Å; Q69-D73 WeakPolarHBondContact O-CB 3.16Å; Q69-D73 PolarHBondContact O-N 2.76Å; Q71-D73 VanDerWaalsContact C-N 3.32Å; Q71-D73 PolarHBondContact O-N 2.89Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 2.81Å; D73-S76 PolarHBondContact O-N 2.65Å; D73-L77 WeakPolarHBondContact O-CB 3.33Å; D73-L77 WeakPolarHBondContact O-CG 2.84Å; D73-L77 PolarHBondContact O-N 2.9Å; D73-L94 HydrophobicContact CB-CD2 4.42Å
74R97.7Very high97.9Very high60 Ų6058.9 Ų58.923%0.22630%0.297CS..Hα-helixtrans-59.3-44.6172.6174.6-168.3-177.5-163.82.7111.4E18 P19 A70 Q71 R78E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 IonicContact OE1-CZ 3.34Å; E18-R74 IonicContact OE1-NE 2.72Å; E18-R74 IonicContact OE1-NH1 3.5Å; E18-R74 IonicContact OE1-NH2 3.16Å; E18-R74 PolarHBondContact OE1-NH2 3.02Å; E18-R74 VanDerWaalsContact OE2-CD 3.3Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-CZ 2.62Å; E18-R74 IonicContact OE2-NE 3.98Å; E18-R74 PolarHBondContact OE2-NE 3.38Å; E18-R74 IonicContact OE2-NH2 2.62Å; E18-R74 PolarHBondContact OE2-NH2 2.93Å; P19-R74 HydrophobicContact CG-CB 4.27Å; P19-R74 HydrophobicContact CG-CG 4.18Å; A70-R74 WeakPolarHBondContact O-CB 3.38Å; A70-R74 PolarHBondContact O-N 2.81Å; A70-R74 VanDerWaalsContact O-N 3.11Å; Q71-R74 WeakPolarHBondContact O-CB 3Å; Q71-R74 PolarHBondContact O-N 3.19Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 PolarHBondContact O-N 3.26Å
75E97.6Very high97.8Very high119 Ų11960.6 Ų60.656%0.55631%0.31SS*.Hα-helixtrans-68.1-41.5175.2-68.8-178.9-18000111.8Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.05Å; Q71-E75 VanDerWaalsContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 2.86Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 2.81Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.21Å; E75-R78 WeakPolarHBondContact O-CB 3.16Å; E75-R78 PolarHBondContact O-N 3.19Å; E75-R78 VanDerWaalsContact O-N 3.14Å; E75-N79 PolarHBondContact O-N 3.1Å; E75-N79 PolarHBondContact O-ND2 2.73Å
76S98.1Very high97.8Very high36 Ų3659.5 Ų59.525%0.25230%0.303SS..Hα-helixtrans-58.1-44.9175.7-60.80000111.9T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.5Å; T72-S76 PolarHBondContact O-N 2.86Å; T72-S76 PolarHBondContact O-OG 3.37Å; D73-S76 PolarHBondContact O-N 2.65Å; S76-R78 VanDerWaalsContact C-N 3.3Å; S76-R78 PolarHBondContact O-N 2.99Å; S76-N79 PolarHBondContact O-N 2.96Å; S76-L80 WeakPolarHBondContact O-CB 3.36Å; S76-L80 VanDerWaalsContact O-CG 3.24Å; S76-L80 WeakPolarHBondContact O-CG 3.21Å; S76-L80 PolarHBondContact O-N 3.22Å
77L98.3Very high97.7Very high9 Ų963 Ų635%0.04733%0.328CS..Hα-helixtrans-59.6-38.2175.9-78.5167.1000112.4P19 D73 E75 R81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.65Å; P19-L77 HydrophobicContact CG-CD1 3.78Å; D73-L77 WeakPolarHBondContact O-CB 3.33Å; D73-L77 WeakPolarHBondContact O-CG 2.84Å; D73-L77 PolarHBondContact O-N 2.9Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 3.21Å; L77-R81 WeakPolarHBondContact O-CB 3.38Å; L77-R81 PolarHBondContact O-N 2.97Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L77-Y117 HydrophobicContact CD2-CE2 4.02Å
78R96.7Very high97.3Very high124 Ų12465.5 Ų65.547%0.46834%0.341SS..Hα-helixtrans-67.2-43.1175-69.4172.9179.6162.9-0.4111.8R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 PolarHBondContact O-N 3.26Å; E75-R78 WeakPolarHBondContact O-CB 3.16Å; E75-R78 PolarHBondContact O-N 3.19Å; E75-R78 VanDerWaalsContact O-N 3.14Å; S76-R78 VanDerWaalsContact C-N 3.3Å; S76-R78 PolarHBondContact O-N 2.99Å; R78-G82 PolarHBondContact O-N 3.5Å
79N97.4Very high97Very high83 Ų8366.9 Ų66.944%0.44435%0.353SS..Hα-helixtrans-64.2-47.5178.2-71.3-29.5000111.6E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.1Å; E75-N79 PolarHBondContact O-ND2 2.73Å; S76-N79 PolarHBondContact O-N 2.96Å; N79-R81 PolarHBondContact O-N 3.39Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.27Å; N79-G82 PolarHBondContact O-N 3.33Å; N79-Y83 WeakPolarHBondContact O-CD1 3.45Å; N79-Y83 PolarHBondContact O-N 3.16Å
80L98.1Very high96.8Very high8 Ų866.3 Ų66.34%0.04236%0.356CS..Hα-helixtrans-59.6-46.7179.3-71.9165.2000111.1S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.36Å; S76-L80 VanDerWaalsContact O-CG 3.24Å; S76-L80 WeakPolarHBondContact O-CG 3.21Å; S76-L80 PolarHBondContact O-N 3.22Å; L80-G82 PolarHBondContact O-N 3Å; L80-Y83 PolarHBondContact O-N 3.14Å; L80-Y84 HydrophobicContact CD2-CE2 4.23Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.22Å; L80-Y84 PolarHBondContact O-N 3.42Å; L80-L94 HydrophobicContact CD1-CD1 3.78Å; L80-L94 HydrophobicContact CD1-CD2 4.15Å; L80-L94 HydrophobicContact CD1-CG 4.37Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.1Å; L80-Y117 HydrophobicContact CD2-CG 4.5Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.37Å; L80-Y122 HydrophobicContact CD2-CD2 4.09Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.47Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.47Å
81R97.1Very high96.8Very high68 Ų6868.9 Ų68.926%0.25737%0.373SS..Hα-helixtrans-53.4-41.7174-172.5-174.966.8171.711.4111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.38Å; L77-R81 PolarHBondContact O-N 2.97Å; L77-R81 VanDerWaalsContact O-N 3.12Å; N79-R81 PolarHBondContact O-N 3.39Å; R81-N85 PolarHBondContact O-N 3.27Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.12Å; R81-Q86 PolarHBondContact O-N 3.44Å; R81-E88 IonicContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.83Å; R81-E88 PolarHBondContact NH1-OE1 2.79Å; R81-E88 IonicContact NH2-OE1 3.94Å; R81-E88 PolarHBondContact NH2-OE1 3.44Å
82G97.3Very high96.8Very high44 Ų4465 Ų6545%0.45435%0.354SS..Hα-helixtrans-65.9-44.917500000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.5Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.27Å; N79-G82 PolarHBondContact O-N 3.33Å; L80-G82 PolarHBondContact O-N 3Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.9Å; G82-N85 PolarHBondContact O-N 2.83Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.06Å
83Y98Very high96.8Very high57 Ų5763.4 Ų63.422%0.22435%0.345CS..Hα-helixtrans-62.3-35.1179.4-63.4-10.1000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.45Å; N79-Y83 PolarHBondContact O-N 3.16Å; L80-Y83 PolarHBondContact O-N 3.14Å; Y83-I141 HydrophobicContact CD1-CD1 4.19Å; Y83-I141 HydrophobicContact CD2-CD1 4.48Å; Y83-I141 HydrophobicContact CE1-CG2 4.22Å; Y83-I141 HydrophobicContact CE2-CB 4.27Å; Y83-I141 HydrophobicContact CE2-CG2 4.05Å; Y83-I141 HydrophobicContact CG-CD1 4.18Å; Y83-K145 PolarHBondContact OH-NZ 3.12Å
84Y97.9Very high96.9Very high66 Ų6663.4 Ų63.426%0.25935%0.345SS..THydrogen-bonded Turntrans-92.54178.2-69.3-73.5000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.23Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.22Å; L80-Y84 PolarHBondContact O-N 3.42Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.9Å; Y84-Q86 PolarHBondContact O-N 3.17Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.31Å; Y84-Y122 AromaticContact CE2-CE2 3.99Å; Y84-Y122 HydrophobicContact CE2-CE2 3.99Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.26Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.85Å; Y84-D136 PolarHBondContact OH-OD2 3.35Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å
85N97.1Very high96.9Very high151 Ų15164.2 Ų64.281%0.80735%0.351SS*.THydrogen-bonded Turntrans5139.6-177.2-59.4-57.6000113.4R81 G82R81-N85 PolarHBondContact O-N 3.27Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 2.83Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.06Å
86Q97.3Very high97Very high56 Ų5658.9 Ų58.926%0.26233%0.327SS..  trans-87.1152.1-176.3-70.8166.6-31.300112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.12Å; R81-Q86 PolarHBondContact O-N 3.44Å; Y84-Q86 PolarHBondContact O-N 3.17Å; Q86-H92 PolarHBondContact NE2-CE1 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 2.86Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; Q86-Y117 PolarHBondContact OE1-OH 3.45Å; Q86-D118 PolarHBondContact NE2-OD2 3.34Å
87S95.3Very high97Very high78 Ų7858.1 Ų58.155%0.54532%0.319SS..  trans-70.1155.3-179.377.80000113A89 G90S87-A89 PolarHBondContact O-N 2.89Å; S87-G90 PolarHBondContact O-N 2.82Å
88E91.5Very high97Very high138 Ų13859.2 Ų59.265%0.64532%0.323SS*.THydrogen-bonded Turntrans-70.5-19.7176.5-53.7-150.5121.700114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.1Å; P14-E88 VanDerWaalsContact CG-O 3.27Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; R81-E88 IonicContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.83Å; R81-E88 PolarHBondContact NH1-OE1 2.79Å; R81-E88 IonicContact NH2-OE1 3.94Å; R81-E88 PolarHBondContact NH2-OE1 3.44Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A92.3Very high97.1Very high87 Ų8753.3 Ų53.372%0.71930%0.301SS*.THydrogen-bonded Turntrans-79.2-14.1-17900000113.1S87S87-A89 PolarHBondContact O-N 2.89Å
90G93.4Very high97.2Very high21 Ų2149.4 Ų49.422%0.21628%0.28CS..  trans-75.7134.2-179.700000112.9P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.41Å; S87-G90 PolarHBondContact O-N 2.82Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 2.87Å
91S97.4Very high97.2Very high71 Ų7150.5 Ų50.550%0.49729%0.286SS..  trans-84.3132.7164.7-1800000108.6S12S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 2.79Å
92H98.4Very high97.2Very high16 Ų1647.3 Ų47.37%0.07427%0.274CS..  trans-132.4149.7-174.5-64.1-74.3000110.4V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.4Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 3.18Å; S12-H92 PolarHBondContact OG-O 2.86Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; Q86-H92 PolarHBondContact NE2-CE1 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 2.86Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; G90-H92 PolarHBondContact O-CD2 2.87Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.49Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 PolarHBondContact ND1-OH 2.85Å; H92-D118 WeakPolarHBondContact CA-OD1 3.15Å; H92-D118 WeakPolarHBondContact CB-OD1 3.38Å; H92-D118 IonicContact CE1-OD2 3.96Å; H92-D118 IonicContact CG-OD1 3.59Å; H92-D118 IonicContact CG-OD2 2.76Å; H92-D118 IonicContact ND1-OD1 2.89Å; H92-D118 IonicContact ND1-OD2 3.27Å; H92-D118 PolarHBondContact ND1-OD2 3.17Å
93T98.7Very high97.2Very high36 Ų3645.4 Ų45.422%0.22125%0.254CS..EExtended strand (participates in β ladder)trans-122.3123.4-176.6-57.50000110.5T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.02Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 WeakPolarHBondContact O-CA 3.28Å; V11-T93 HydrophobicContact CG2-CG2 4.11Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; T93-Y117 CarbonylContact O-C 3.58Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; T93-D118 PolarHBondContact N-OD1 3.01Å; T93-D118 PolarHBondContact O-N 3.12Å
94L98.8Very high97.1Very high4 Ų448.5 Ų48.52%0.02128%0.281CS..EExtended strand (participates in β ladder)trans-104.2129168.4175.160.8000108.2S10 D73 L77 L80 Y115 A116S10-L94 PolarHBondContact N-O 2.96Å; S10-L94 PolarHBondContact O-N 3.2Å; D73-L94 HydrophobicContact CB-CD2 4.42Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L80-L94 HydrophobicContact CD1-CD1 3.78Å; L80-L94 HydrophobicContact CD1-CD2 4.15Å; L80-L94 HydrophobicContact CD1-CG 4.37Å; L94-Y115 HydrophobicContact CD1-CD1 4.19Å; L94-A116 WeakPolarHBondContact CD1-O 3.4Å
95Q98.8Very high96.9Very high76 Ų7649.7 Ų49.736%0.35529%0.292SS..EExtended strand (participates in β ladder)trans-123.7147.5175.8-65.2175.1-76.800109.7Y8 T9 T93 Y115 A116Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; T9-Q95 HydrophobicContact CG2-CG 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-Y115 CarbonylContact O-C 3.48Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.19Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.92Å; Q95-A116 PolarHBondContact O-N 2.96Å
96S98.4Very high96.7Very high8 Ų843.1 Ų43.16%0.05626%0.26CS..EExtended strand (participates in β ladder)trans-136.5149.8166.673.60000111.2F7 Y8 Q114F7-S96 WeakPolarHBondContact CA-O 3.43Å; Y8-S96 WeakPolarHBondContact CB-OG 3.27Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.17Å; Y8-S96 PolarHBondContact N-O 2.92Å; Y8-S96 PolarHBondContact O-N 2.84Å; S96-Q114 CarbonylContact C-O 3.59Å; S96-Q114 WeakPolarHBondContact CA-O 3.46Å
97M98.6Very high96.7Very high19 Ų1948.3 Ų48.39%0.09428%0.277CS..EExtended strand (participates in β ladder)trans-130.2129.4169.5-173.5-76.4-69.500108.2R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CB-SD 4.46Å; R5-M97 HydrophobicContact CG-SD 4.23Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.12Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CG-CG 4.41Å; F7-M97 HydrophobicContact CZ-CG 3.94Å; M97-H112 HydrophobicContact CE-CB 3.78Å; M97-H112 HydrophobicContact SD-CB 4.06Å; M97-N113 CarbonylContact O-C 3.55Å; M97-N113 WeakPolarHBondContact O-CA 3.48Å; M97-Q114 HydrophobicContact CB-CG 3.93Å; M97-Q114 HydrophobicContact CE-CG 4.03Å; M97-Q114 PolarHBondContact N-O 3.47Å; M97-Q114 PolarHBondContact O-N 3.08Å
98Y98.7Very high96.9Very high33 Ų3347 Ų4713%0.12926%0.264CS..EExtended strand (participates in β ladder)trans-144.2156.2172.169.5-85.7000110.6R5 Y6 Y8 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.18Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CD2 4.44Å; Y6-Y98 AromaticContact CD2-CE2 3.66Å; Y6-Y98 HydrophobicContact CD2-CE2 3.66Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CE2-CE2 4.48Å; Y6-Y98 HydrophobicContact CG-CE1 4.4Å; Y6-Y98 HydrophobicContact CG-CE2 4.11Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 3.42Å; Y6-Y98 PolarHBondContact O-N 3.25Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å; Y8-Y98 HydrophobicContact CD1-CE1 4.45Å; Y8-Y98 HydrophobicContact CD2-CE1 4.2Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.61Å; Y8-Y98 HydrophobicContact CE2-CE1 3.61Å; Y8-Y98 AromaticContact CZ-CE1 3.48Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; Y8-Y98 AromaticContact CZ-CZ 3.83Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.29Å; Y8-Y98 PolarHBondContact OH-OH 3.11Å; Y98-H112 WeakPolarHBondContact CA-O 3.27Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.47Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.81Å; Y98-Y158 HydrophobicContact CE2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CZ 3.98Å
99G98.7Very high97.2Very high0 Ų045.9 Ų45.90%026%0.262CS..EExtended strand (participates in β ladder)trans165.2177.3-171.800000113.4M4 H112 L159M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.41Å; G99-H112 PolarHBondContact N-O 3.05Å; G99-H112 VanDerWaalsContact N-O 3.08Å; G99-H112 PolarHBondContact O-N 2.91Å; G99-L159 WeakPolarHBondContact O-CD2 3.5Å
100C98.8Very high97.4Very high0 Ų046.4 Ų46.40%025%0.245CC..EExtended strand (participates in β ladder)trans-132.2143.8-179.750.60000110.7S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.32Å; M4-C100 PolarHBondContact N-O 3.41Å; M4-C100 PolarHBondContact O-N 2.81Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.11Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 2.85Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 3.34Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.47Å
101D98.6Very high97.7Very high31 Ų3145.7 Ų45.717%0.16624%0.238CC..EExtended strand (participates in β ladder)trans-105.5135.9168.7-54.7-36.7000108.6H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.36Å; S3-D101 WeakPolarHBondContact CB-OD1 3.2Å; R5-D101 IonicContact CZ-OD1 2.74Å; R5-D101 IonicContact NH2-OD1 3.67Å; R5-D101 PolarHBondContact NH2-OD1 2.85Å; R5-D101 IonicContact NH2-OD2 3.68Å; D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 PolarHBondContact O-N 2.86Å; D101-R110 HydrophobicContact CB-CB 4.32Å; D101-R110 PolarHBondContact N-O 3.3Å; D101-R110 PolarHBondContact O-N 3.48Å; D101-H112 IonicContact OD1-NE2 2.75Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 3.7Å; D101-H112 IonicContact OD2-NE2 3.63Å; D101-H112 PolarHBondContact OD2-NE2 3.24Å
102V98.4Very high97.7Very high2 Ų243.6 Ų43.61%0.01222%0.22CC..EExtended strand (participates in β ladder)trans-121.2144.5178.3-60.60000112.1S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.55Å; S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.47Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.36Å; H2-V102 PolarHBondContact O-N 2.83Å; V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.38Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.26Å
103G97.1Very high97.7Very high3 Ų343.2 Ų43.23%0.03122%0.218CC..  trans-76.4175.7177.800000112.5D105 G106 R107 L109G103-D105 PolarHBondContact O-N 2.74Å; G103-G106 WeakPolarHBondContact O-CA 3.4Å; G103-G106 PolarHBondContact O-N 2.9Å; G103-R107 PolarHBondContact N-O 2.8Å; G103-L109 VanDerWaalsContact CA-CD1 3.49Å
104P94.6Very high97.7Very high122 Ų12245.6 Ų45.679%0.79223%0.227SC*.THydrogen-bonded Turntrans-59.9-25.3174.4-22.634.3000113.6G106P104-G106 PolarHBondContact O-N 2.89Å
105D94.5Very high97.7Very high91 Ų9146.8 Ų46.849%0.48723%0.232SC..THydrogen-bonded Turntrans-82.54.517472.3-20.6000113.1G103 R107G103-D105 PolarHBondContact O-N 2.74Å; D105-R107 PolarHBondContact O-N 2.62Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.92Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.44Å; D105-R107 VanDerWaalsContact OD2-CG 3.31Å; D105-R107 WeakPolarHBondContact OD2-CG 3.47Å; D105-R107 IonicContact OD2-CZ 3.6Å; D105-R107 IonicContact OD2-NE 3.51Å; D105-R107 IonicContact OD2-NH1 2.69Å; D105-R107 PolarHBondContact OD2-NH1 2.89Å
106G93.3Very high97.7Very high14 Ų1444 Ų4414%0.14422%0.221CC..SBendtrans732.1-179.100000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.4Å; G103-G106 PolarHBondContact O-N 2.9Å; P104-G106 PolarHBondContact O-N 2.89Å; G106-V164 WeakPolarHBondContact O-CG1 3.48Å; G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.62Å; G106-R168 PolarHBondContact O-NH2 3.35Å
107R96.8Very high97.8Very high165 Ų16544 Ų4462%0.62322%0.221SC*.  trans-78.6152178.9-67.5-170.3172.998.7-3.1111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.38Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; G103-R107 PolarHBondContact N-O 2.8Å; D105-R107 PolarHBondContact O-N 2.62Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.92Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.44Å; D105-R107 VanDerWaalsContact OD2-CG 3.31Å; D105-R107 WeakPolarHBondContact OD2-CG 3.47Å; D105-R107 IonicContact OD2-CZ 3.6Å; D105-R107 IonicContact OD2-NE 3.51Å; D105-R107 IonicContact OD2-NH1 2.69Å; D105-R107 PolarHBondContact OD2-NH1 2.89Å; R107-L109 PolarHBondContact O-N 3.28Å
108L98.3Very high97.7Very high50 Ų5046.3 Ų46.326%0.26223%0.233SC..EExtended strand (participates in β ladder)trans-58.1125174.1-175.869.7000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.25Å; L108-L129 HydrophobicContact CD2-CD1 4.18Å; L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å
109L97.9Very high97.7Very high114 Ų11447.6 Ų47.660%0.59726%0.256SS*.EExtended strand (participates in β ladder)trans-95.9-43.2168.6-68.9178.5000111.1D101 G103 R107D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 PolarHBondContact O-N 2.86Å; G103-L109 VanDerWaalsContact CA-CD1 3.49Å; R107-L109 PolarHBondContact O-N 3.28Å
110R97.9Very high97.7Very high98 Ų9855.3 Ų55.337%0.3729%0.29SS..EExtended strand (participates in β ladder)trans-154.1136-175.9-173.1176.1-176.2111.14.2111.1C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.11Å; D101-R110 HydrophobicContact CB-CB 4.32Å; D101-R110 PolarHBondContact N-O 3.3Å; D101-R110 PolarHBondContact O-N 3.48Å; L108-R110 WeakPolarHBondContact CD1-O 3.25Å; R110-H112 WeakPolarHBondContact CD-CE1 3.16Å; R110-H112 PolarHBondContact NE-CE1 2.91Å; R110-E127 VanDerWaalsContact CZ-CD 3.49Å; R110-E127 VanDerWaalsContact CZ-CG 3.47Å; R110-E127 IonicContact CZ-OE1 3.23Å; R110-E127 IonicContact NH1-OE1 3.49Å; R110-E127 PolarHBondContact NH1-OE1 3.28Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 IonicContact NH2-OE1 2.75Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å
111G98.5Very high97.7Very high6 Ų661.7 Ų61.76%0.06232%0.324CS..EExtended strand (participates in β ladder)trans-102.2147.7166.800000110.9
112H98.6Very high97.7Very high28 Ų2860.6 Ų60.613%0.1332%0.317CS..EExtended strand (participates in β ladder)trans-128.3138.5-180-57.4-93000110M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.78Å; M97-H112 HydrophobicContact SD-CB 4.06Å; Y98-H112 WeakPolarHBondContact CA-O 3.27Å; Y98-H112 VanDerWaalsContact CB-O 3.27Å; Y98-H112 WeakPolarHBondContact CB-O 3.47Å; G99-H112 PolarHBondContact N-O 3.05Å; G99-H112 VanDerWaalsContact N-O 3.08Å; G99-H112 PolarHBondContact O-N 2.91Å; D101-H112 IonicContact OD1-NE2 2.75Å; D101-H112 IonicContact OD2-CD2 3.41Å; D101-H112 IonicContact OD2-CE1 3.7Å; D101-H112 IonicContact OD2-NE2 3.63Å; D101-H112 PolarHBondContact OD2-NE2 3.24Å; R110-H112 WeakPolarHBondContact CD-CE1 3.16Å; R110-H112 PolarHBondContact NE-CE1 2.91Å
113N98.6Very high97.7Very high7 Ų760.6 Ų60.64%0.03732%0.318CS..EExtended strand (participates in β ladder)trans-157.3107167.7-171.9-77.6000108.4M97 Y115 L125M97-N113 CarbonylContact O-C 3.55Å; M97-N113 WeakPolarHBondContact O-CA 3.48Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.24Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.46Å; N113-L125 HydrophobicContact CB-CB 3.89Å; N113-L125 HydrophobicContact CB-CD2 4.08Å; N113-L125 WeakPolarHBondContact O-CB 3.48Å; N113-L125 PolarHBondContact O-N 3.28Å
114Q98.6Very high97.8Very high87 Ų8761.9 Ų61.941%0.40733%0.328SS..EExtended strand (participates in β ladder)trans-139.9147.7-174.564.3-171.817.600111.3S96 M97 A124S96-Q114 CarbonylContact C-O 3.59Å; S96-Q114 WeakPolarHBondContact CA-O 3.46Å; M97-Q114 HydrophobicContact CB-CG 3.93Å; M97-Q114 HydrophobicContact CE-CG 4.03Å; M97-Q114 PolarHBondContact N-O 3.47Å; M97-Q114 PolarHBondContact O-N 3.08Å; Q114-A124 HydrophobicContact CB-CB 3.97Å
115Y98.8Very high98Very high28 Ų2856.8 Ų56.811%0.1129%0.294CS..EExtended strand (participates in β ladder)trans-125.6143.5-179.9-68.9-100.9000110.4L94 Q95 N113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.19Å; Q95-Y115 CarbonylContact O-C 3.48Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.19Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.24Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.46Å; Y115-Y122 WeakPolarHBondContact O-CB 3.43Å; Y115-Y122 PolarHBondContact O-N 3.48Å; Y115-I123 HydrophobicContact CD2-CG2 4.12Å; Y115-I123 HydrophobicContact CG-CG2 4.42Å; Y115-I123 PolarHBondContact N-O 2.83Å; Y115-I123 PolarHBondContact O-N 2.84Å; Y115-W146 AromaticContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CZ3 4.24Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CZ2 4.48Å; Y115-W146 HydrophobicContact CE2-CZ3 4.03Å; Y115-W146 AromaticContact CZ-CH2 3.92Å
116A98.8Very high98.2Very high17 Ų1754.6 Ų54.614%0.1428%0.282CS..EExtended strand (participates in β ladder)trans-128.6146.1173.100000110.4L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.4Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.92Å; Q95-A116 PolarHBondContact O-N 2.96Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.48Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å
117Y98.8Very high98.4Very high10 Ų1060.4 Ų60.44%0.03931%0.306CS..EExtended strand (participates in β ladder)trans-127.5127.2176.8-173-122.4000110.1L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.02Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.1Å; L80-Y117 HydrophobicContact CD2-CG 4.5Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 3.45Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.49Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 PolarHBondContact ND1-OH 2.85Å; T93-Y117 CarbonylContact O-C 3.58Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; Y117-G119 PolarHBondContact O-N 3.03Å; Y117-K120 PolarHBondContact N-O 3.05Å; Y117-K120 PolarHBondContact O-N 3.47Å
118D98.4Very high98.5Very high66 Ų6656.2 Ų56.235%0.35330%0.296SS..THydrogen-bonded Turntrans49.340-174.4-66.1-22.9000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.34Å; H92-D118 WeakPolarHBondContact CA-OD1 3.15Å; H92-D118 WeakPolarHBondContact CB-OD1 3.38Å; H92-D118 IonicContact CE1-OD2 3.96Å; H92-D118 IonicContact CG-OD1 3.59Å; H92-D118 IonicContact CG-OD2 2.76Å; H92-D118 IonicContact ND1-OD1 2.89Å; H92-D118 IonicContact ND1-OD2 3.27Å; H92-D118 PolarHBondContact ND1-OD2 3.17Å; T93-D118 PolarHBondContact N-OD1 3.01Å; T93-D118 PolarHBondContact O-N 3.12Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.38Å
119G97.8Very high98.5Very high60 Ų6054.3 Ų54.362%0.61929%0.286SS*.THydrogen-bonded Turntrans77.98.3177.100000115.3Y117Y117-G119 PolarHBondContact O-N 3.03Å
120K98.6Very high98.5Very high162 Ų16256.8 Ų56.870%0.70429%0.287SS*.EExtended strand (participates in β ladder)trans-114.5147.5175.6-62.8-179.2-178.4177.90110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.48Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å; Y117-K120 PolarHBondContact N-O 3.05Å; Y117-K120 PolarHBondContact O-N 3.47Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.38Å; K120-Y122 PolarHBondContact O-N 2.65Å
121D98.7Very high98.5Very high134 Ų13453.9 Ų53.972%0.71728%0.282SS*.EExtended strand (participates in β ladder)trans-54.3137.5173.8-65.5-16.8000110.6A135D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.35Å
122Y98.8Very high98.5Very high8 Ų854 Ų543%0.03128%0.28CS..EExtended strand (participates in β ladder)trans-115.4-65178.7-178.4-109.9000110.5L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.37Å; L80-Y122 HydrophobicContact CD2-CD2 4.09Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.47Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.47Å; Y84-Y122 HydrophobicContact CE2-CD2 4.31Å; Y84-Y122 AromaticContact CE2-CE2 3.99Å; Y84-Y122 HydrophobicContact CE2-CE2 3.99Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.26Å; Y115-Y122 WeakPolarHBondContact O-CB 3.43Å; Y115-Y122 PolarHBondContact O-N 3.48Å; K120-Y122 PolarHBondContact O-N 2.65Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.31Å; Y122-A135 PolarHBondContact O-N 2.96Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 3.38Å; Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.33Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.99Å
123I98.8Very high98.5Very high3 Ų356.5 Ų56.52%0.01530%0.298CS..EExtended strand (participates in β ladder)trans-149.7142.1178.3-163.1173.3000110.5Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.12Å; Y115-I123 HydrophobicContact CG-CG2 4.42Å; Y115-I123 PolarHBondContact N-O 2.83Å; Y115-I123 PolarHBondContact O-N 2.84Å; I123-W132 HydrophobicContact CD1-CB 4.08Å; I123-W132 HydrophobicContact CD1-CD2 4.41Å; I123-W132 HydrophobicContact CD1-CE3 4.26Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.19Å; I123-W132 HydrophobicContact CG1-CE3 4.09Å; I123-T133 WeakPolarHBondContact CA-O 3.29Å; I123-T133 WeakPolarHBondContact CG1-O 2.99Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.85Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.35Å; I123-W146 HydrophobicContact CG2-CH2 4.06Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å
124A98.8Very high98.5Very high30 Ų3057.2 Ų57.225%0.24830%0.304CS..EExtended strand (participates in β ladder)trans-135141178.700000111.9Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.97Å; A124-W132 VanDerWaalsContact C-CE3 3.5Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; A124-T133 PolarHBondContact N-O 2.82Å; A124-T133 PolarHBondContact O-N 2.97Å
125L98.8Very high98.5Very high15 Ų1556 Ų568%0.07931%0.309CS..EExtended strand (participates in β ladder)trans-72.5129.1169.9-17566.8000108.7N113 L129 W132 A152 R155 L159N113-L125 HydrophobicContact CB-CB 3.89Å; N113-L125 HydrophobicContact CB-CD2 4.08Å; N113-L125 WeakPolarHBondContact O-CB 3.48Å; N113-L125 PolarHBondContact O-N 3.28Å; L125-L129 HydrophobicContact CD2-CB 4.48Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.6Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; L125-W132 HydrophobicContact CG-CZ3 4.48Å; L125-A152 HydrophobicContact CD1-CB 3.93Å; L125-R155 HydrophobicContact CD2-CB 4.05Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å
126N98.7Very high98.5Very high45 Ų4557.3 Ų57.324%0.24132%0.318CS..  trans-73.8164.2179.5-66-28.7000111.3D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.12Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 WeakPolarHBondContact O-CA 3.32Å; N126-L129 PolarHBondContact O-N 2.89Å; N126-S131 WeakPolarHBondContact CB-O 3.39Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 2.83Å; N126-S131 PolarHBondContact ND2-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.11Å; N126-T133 PolarHBondContact ND2-OG1 2.88Å; N126-T133 WeakPolarHBondContact OD1-CB 3.4Å; N126-T133 PolarHBondContact OD1-OG1 3.34Å
127E97.8Very high98.5Very high136 Ų13661.8 Ų61.864%0.63634%0.344SS*.THydrogen-bonded Turntrans-60.4-22.9-178.6-66.7-179.8-163.300113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.49Å; R110-E127 VanDerWaalsContact CZ-CG 3.47Å; R110-E127 IonicContact CZ-OE1 3.23Å; R110-E127 IonicContact NH1-OE1 3.49Å; R110-E127 PolarHBondContact NH1-OE1 3.28Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 IonicContact NH2-OE1 2.75Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å; E127-L129 PolarHBondContact O-N 2.65Å
128D97.9Very high98.4Very high77 Ų7761.6 Ų61.641%0.41234%0.344SS..THydrogen-bonded Turntrans-70.7-8.4174.568.84.5000113.6N126 R130 S131N126-D128 PolarHBondContact O-N 3.12Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-R130 VanDerWaalsContact O-CG 3.32Å; D128-R130 WeakPolarHBondContact O-CG 3.5Å; D128-R130 PolarHBondContact O-N 3.47Å; D128-R130 PolarHBondContact OD1-N 2.85Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.91Å; D128-S131 PolarHBondContact OD1-OG 2.63Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.24Å; D128-S131 PolarHBondContact OD2-OG 3.18Å
129L98.3Very high98.4Very high10 Ų1058.4 Ų58.45%0.05233%0.327CS..SBendtrans53.128.5-175-53.2-177.9000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.18Å; L125-L129 HydrophobicContact CD2-CB 4.48Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 WeakPolarHBondContact O-CA 3.32Å; N126-L129 PolarHBondContact O-N 2.89Å; E127-L129 PolarHBondContact O-N 2.65Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.88Å; L129-R156 HydrophobicContact CD1-CG 4.17Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130R98Very high98.5Very high165 Ų16559.1 Ų59.162%0.62331%0.314SS*.SBendtrans-134.6-31.5-173.8-71.5168.9-173.3-120.86.9112.7D128 A152 R156D128-R130 VanDerWaalsContact O-CG 3.32Å; D128-R130 WeakPolarHBondContact O-CG 3.5Å; D128-R130 PolarHBondContact O-N 3.47Å; D128-R130 PolarHBondContact OD1-N 2.85Å; R130-A152 WeakPolarHBondContact O-CB 3.41Å; R130-R156 VanDerWaalsContact NH2-NH1 3.16Å
131S98.3Very high98.5Very high37 Ų3754.4 Ų54.426%0.25930%0.296SS..  trans-117162-177.563.10000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.39Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 2.83Å; N126-S131 PolarHBondContact ND2-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.11Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.91Å; D128-S131 PolarHBondContact OD1-OG 2.63Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.24Å; D128-S131 PolarHBondContact OD2-OG 3.18Å
132W98.8Very high98.5Very high10 Ų1048.8 Ų48.84%0.03827%0.267CS..EExtended strand (participates in β ladder)trans-118.8147.3-178.8-60.291000110.9I123 A124 L125 Q143 W146 E151 A152 R155I123-W132 HydrophobicContact CD1-CB 4.08Å; I123-W132 HydrophobicContact CD1-CD2 4.41Å; I123-W132 HydrophobicContact CD1-CE3 4.26Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.19Å; I123-W132 HydrophobicContact CG1-CE3 4.09Å; A124-W132 VanDerWaalsContact C-CE3 3.5Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.6Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; L125-W132 HydrophobicContact CG-CZ3 4.48Å; W132-Q143 HydrophobicContact CB-CG 4.2Å; W132-Q143 PolarHBondContact O-NE2 3.5Å; W132-Q143 VanDerWaalsContact O-NE2 3.12Å; W132-W146 AromaticContact CD2-CE3 3.89Å; W132-W146 HydrophobicContact CD2-CE3 3.89Å; W132-W146 HydrophobicContact CD2-CZ3 4.39Å; W132-W146 AromaticContact CE2-CE3 3.72Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.84Å; W132-W146 HydrophobicContact CE3-CZ3 3.84Å; W132-W146 AromaticContact CH2-CE3 3.49Å; W132-W146 HydrophobicContact CH2-CE3 3.49Å; W132-W146 VanDerWaalsContact CH2-CE3 3.49Å; W132-W146 AromaticContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CH2-CZ3 3.44Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CZ2-CD2 4.46Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.65Å; W132-W146 HydrophobicContact CZ3-CE3 3.65Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-E151 HydrophobicContact CZ2-CB 4.3Å; W132-A152 HydrophobicContact CZ2-CB 4.32Å; W132-R155 HydrophobicContact CH2-CG 4.26Å
133T98.8Very high98.5Very high80 Ų8050.3 Ų50.349%0.49127%0.274SS..EExtended strand (participates in β ladder)trans-107.6116.7166.2-660000108.7I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.29Å; I123-T133 WeakPolarHBondContact CG1-O 2.99Å; A124-T133 PolarHBondContact N-O 2.82Å; A124-T133 PolarHBondContact O-N 2.97Å; N126-T133 PolarHBondContact ND2-OG1 2.88Å; N126-T133 WeakPolarHBondContact OD1-CB 3.4Å; N126-T133 PolarHBondContact OD1-OG1 3.34Å
134A98.8Very high98.4Very high22 Ų2257.7 Ų57.718%0.18230%0.302CS..EExtended strand (participates in β ladder)trans-93.8133.7174.300000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.95Å; A134-Q143 HydrophobicContact CB-CB 4.35Å
135A98.6Very high98.4Very high61 Ų6161.7 Ų61.750%0.50431%0.314SS..SBendtrans-77-30.6-175.900000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.31Å; Y122-A135 PolarHBondContact O-N 2.96Å
136D98.4Very high98.4Very high55 Ų5563.5 Ų63.529%0.29432%0.319SS..SBendtrans-149.9-176.2-178.766.225.9000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.85Å; Y84-D136 PolarHBondContact OH-OD2 3.35Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.27Å; D136-A138 WeakPolarHBondContact OD1-CA 3.47Å; D136-A138 WeakPolarHBondContact OD1-CB 3.37Å; D136-A138 PolarHBondContact OD1-N 2.76Å; D136-A139 PolarHBondContact O-N 3.49Å; D136-A139 PolarHBondContact OD1-N 2.89Å; D136-Q140 WeakPolarHBondContact O-CG 3.45Å; D136-Q140 PolarHBondContact O-N 3.42Å
137T98.1Very high98.4Very high112 Ų11265.9 Ų65.969%0.68733%0.329SS*.Hα-helixtrans-66.6-28.1-178.950.50000113.5
138A98Very high98.4Very high5 Ų563.5 Ų63.54%0.04133%0.333CS..Hα-helixtrans-71.6-44.6174.400000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 3.38Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.27Å; D136-A138 WeakPolarHBondContact OD1-CA 3.47Å; D136-A138 WeakPolarHBondContact OD1-CB 3.37Å; D136-A138 PolarHBondContact OD1-N 2.76Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.02Å; A138-I141 VanDerWaalsContact O-CB 3.23Å; A138-I141 WeakPolarHBondContact O-CB 3.17Å; A138-I141 PolarHBondContact O-N 2.85Å
139A98.6Very high98.4Very high0 Ų062.2 Ų62.20%033%0.333CS..Hα-helixtrans-60.8-32.4174.700000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.33Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.49Å; D136-A139 PolarHBondContact OD1-N 2.89Å; A139-I141 PolarHBondContact O-N 3.49Å; A139-T142 WeakPolarHBondContact O-CB 3.25Å; A139-T142 PolarHBondContact O-N 3.34Å; A139-T142 VanDerWaalsContact O-N 3.07Å; A139-Q143 PolarHBondContact O-N 3.5Å
140Q98.8Very high98.4Very high75 Ų7569.2 Ų69.235%0.3536%0.358SS..Hα-helixtrans-61-26.6173.3-73.2174.99.100113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.95Å; D136-Q140 WeakPolarHBondContact O-CG 3.45Å; D136-Q140 PolarHBondContact O-N 3.42Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.02Å; Q140-R144 WeakPolarHBondContact O-CG 3.24Å; Q140-R144 PolarHBondContact O-N 3.5Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.4Very high98.4Very high62 Ų6263.5 Ų63.532%0.31834%0.339SS..Hα-helixtrans-66-46.1173.7-57.7171.2000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.19Å; Y83-I141 HydrophobicContact CD2-CD1 4.48Å; Y83-I141 HydrophobicContact CE1-CG2 4.22Å; Y83-I141 HydrophobicContact CE2-CB 4.27Å; Y83-I141 HydrophobicContact CE2-CG2 4.05Å; Y83-I141 HydrophobicContact CG-CD1 4.18Å; A138-I141 VanDerWaalsContact O-CB 3.23Å; A138-I141 WeakPolarHBondContact O-CB 3.17Å; A138-I141 PolarHBondContact O-N 2.85Å; A139-I141 PolarHBondContact O-N 3.49Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 3.39Å
142T98.4Very high98.4Very high17 Ų1762.1 Ų62.110%0.10433%0.33CS..Hα-helixtrans-63.5-46175.2-67.30000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.99Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 3.25Å; A139-T142 PolarHBondContact O-N 3.34Å; A139-T142 VanDerWaalsContact O-N 3.07Å; T142-R144 PolarHBondContact O-N 3.21Å; T142-K145 WeakPolarHBondContact O-CB 3.24Å; T142-K145 PolarHBondContact O-N 3.22Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 VanDerWaalsContact CG2-CE2 3.5Å; T142-W146 HydrophobicContact CG2-CE3 4.13Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.38Å; T142-W146 PolarHBondContact O-N 3.34Å
143Q98.8Very high98.4Very high39 Ų3966.9 Ų66.918%0.18235%0.352CS..Hα-helixtrans-51.8-52.8178.6176.9173.318.600111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.85Å; W132-Q143 HydrophobicContact CB-CG 4.2Å; W132-Q143 PolarHBondContact O-NE2 3.5Å; W132-Q143 VanDerWaalsContact O-NE2 3.12Å; A134-Q143 HydrophobicContact CB-CB 4.35Å; A139-Q143 PolarHBondContact O-N 3.5Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.42Å; Q143-W146 PolarHBondContact O-N 3.33Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.27Å; Q143-E147 PolarHBondContact NE2-OE1 3.44Å; Q143-E147 WeakPolarHBondContact O-CB 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.24Å
144R98.7Very high98.4Very high159 Ų15968.6 Ų68.660%0.636%0.355SS*.Hα-helixtrans-60.2-38.3-179.3-68.8170.8-167.6158.87.9112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.24Å; Q140-R144 PolarHBondContact O-N 3.5Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.21Å; R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 2.83Å
145K98.1Very high98.3Very high114 Ų11471.3 Ų71.350%0.49636%0.361SS..Hα-helixtrans-65.9-45.2176.6-71.4177.1176.7-175.40111.3Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.12Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 3.39Å; T142-K145 WeakPolarHBondContact O-CB 3.24Å; T142-K145 PolarHBondContact O-N 3.22Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.42Å; K145-A148 PolarHBondContact O-N 2.74Å; K145-A149 WeakPolarHBondContact O-CB 3.17Å; K145-A149 PolarHBondContact O-N 3.33Å
146W98.4Very high98.3Very high52 Ų5271.9 Ų71.920%0.19735%0.35CS..Hα-helixtrans-69.6-36-178.8-75.77.5000112.7Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CZ3 4.24Å; Y115-W146 AromaticContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CH2 3.44Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.44Å; Y115-W146 HydrophobicContact CE2-CZ2 4.48Å; Y115-W146 HydrophobicContact CE2-CZ3 4.03Å; Y115-W146 AromaticContact CZ-CH2 3.92Å; I123-W146 HydrophobicContact CD1-CE3 4.13Å; I123-W146 HydrophobicContact CD1-CZ3 4.35Å; I123-W146 HydrophobicContact CG2-CH2 4.06Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å; W132-W146 AromaticContact CD2-CE3 3.89Å; W132-W146 HydrophobicContact CD2-CE3 3.89Å; W132-W146 HydrophobicContact CD2-CZ3 4.39Å; W132-W146 AromaticContact CE2-CE3 3.72Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.84Å; W132-W146 HydrophobicContact CE3-CZ3 3.84Å; W132-W146 AromaticContact CH2-CE3 3.49Å; W132-W146 HydrophobicContact CH2-CE3 3.49Å; W132-W146 VanDerWaalsContact CH2-CE3 3.49Å; W132-W146 AromaticContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CH2-CZ3 3.44Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CZ2-CD2 4.46Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.65Å; W132-W146 HydrophobicContact CZ3-CE3 3.65Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 VanDerWaalsContact CG2-CE2 3.5Å; T142-W146 HydrophobicContact CG2-CE3 4.13Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.38Å; T142-W146 PolarHBondContact O-N 3.34Å; Q143-W146 PolarHBondContact O-N 3.33Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.25Å; W146-R150 WeakPolarHBondContact O-CA 3.41Å; W146-R150 PolarHBondContact O-N 3.42Å; W146-E151 HydrophobicContact CB-CB 3.9Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CD2-CB 4.45Å; W146-E151 HydrophobicContact CD2-CG 4.41Å; W146-E151 HydrophobicContact CG-CB 4.06Å; W146-E151 HydrophobicContact CG-CG 3.77Å; W146-E151 PolarHBondContact O-N 3.11Å
147E98.6Very high98.3Very high96 Ų9672.3 Ų72.345%0.44936%0.36SS..Hα-helixtrans-64.7-45.8171.8-73.2170.2174.600111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.27Å; Q143-E147 PolarHBondContact NE2-OE1 3.44Å; Q143-E147 WeakPolarHBondContact O-CB 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.24Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 2.82Å; E147-R150 PolarHBondContact O-N 2.83Å; E147-R150 VanDerWaalsContact O-N 3.15Å
148A98.5Very high98.3Very high86 Ų8669.6 Ų69.671%0.71134%0.338SS*.Hα-helixtrans-62.5-36.4176.500000112.7R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 2.83Å; K145-A148 PolarHBondContact O-N 2.74Å; A148-R150 VanDerWaalsContact C-N 3.35Å
149A98.2Very high98.4Very high50 Ų5069.4 Ų69.441%0.41334%0.336SS..THydrogen-bonded Turntrans-86.6-0.9177.500000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.17Å; K145-A149 PolarHBondContact O-N 3.33Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.25Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 2.82Å; A149-E151 HydrophobicContact CB-CG 4.1Å; A149-E151 PolarHBondContact O-N 3.28Å
150R98Very high98.4Very high156 Ų15673.7 Ų73.759%0.58936%0.356SS*.THydrogen-bonded Turntrans5437.9-177.5-58175.4171.9-136.77.9113.7W146 E147 A148 A152 E153W146-R150 WeakPolarHBondContact O-CA 3.41Å; W146-R150 PolarHBondContact O-N 3.42Å; E147-R150 PolarHBondContact O-N 2.83Å; E147-R150 VanDerWaalsContact O-N 3.15Å; A148-R150 VanDerWaalsContact C-N 3.35Å; R150-A152 PolarHBondContact O-N 3.48Å; R150-A152 VanDerWaalsContact O-N 3.17Å; R150-E153 HydrophobicContact CB-CG 4.18Å; R150-E153 WeakPolarHBondContact CD-OE1 3.38Å; R150-E153 IonicContact CZ-OE1 3.02Å; R150-E153 IonicContact NE-OE1 2.81Å; R150-E153 IonicContact NH1-OE1 3.84Å; R150-E153 PolarHBondContact NH1-OE1 3.42Å; R150-E153 IonicContact NH1-OE2 3.5Å; R150-E153 WeakPolarHBondContact O-CB 3.32Å; R150-E153 PolarHBondContact O-N 3.35Å
151E98.1Very high98.3Very high45 Ų4571.1 Ų71.121%0.2135%0.35CS..Hα-helixtrans-58.5-31.8-178.5-69.9-67.216500112.8W132 W146 A149 E153 Q154 R155W132-E151 HydrophobicContact CZ2-CB 4.3Å; W146-E151 HydrophobicContact CB-CB 3.9Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CD2-CB 4.45Å; W146-E151 HydrophobicContact CD2-CG 4.41Å; W146-E151 HydrophobicContact CG-CB 4.06Å; W146-E151 HydrophobicContact CG-CG 3.77Å; W146-E151 PolarHBondContact O-N 3.11Å; A149-E151 HydrophobicContact CB-CG 4.1Å; A149-E151 PolarHBondContact O-N 3.28Å; E151-E153 VanDerWaalsContact C-N 3.25Å; E151-E153 PolarHBondContact O-N 3.09Å; E151-Q154 PolarHBondContact O-N 2.82Å; E151-R155 WeakPolarHBondContact O-CG 3.39Å; E151-R155 PolarHBondContact O-N 3.36Å
152A98.5Very high98.3Very high8 Ų873.3 Ų73.37%0.06636%0.359CS..Hα-helixtrans-59.8-35.4176.300000112.3L125 R130 W132 R150 Q154 R155 R156L125-A152 HydrophobicContact CD1-CB 3.93Å; R130-A152 WeakPolarHBondContact O-CB 3.41Å; W132-A152 HydrophobicContact CZ2-CB 4.32Å; R150-A152 PolarHBondContact O-N 3.48Å; R150-A152 VanDerWaalsContact O-N 3.17Å; A152-Q154 PolarHBondContact O-N 2.87Å; A152-R155 PolarHBondContact O-N 3.11Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.06Å
153E98.3Very high98.3Very high110 Ų11072.5 Ų72.551%0.51435%0.354SS..Hα-helixtrans-65.1-41.1178.3-62.8179.5-167.900111.1R150 E151 R156 A157R150-E153 HydrophobicContact CB-CG 4.18Å; R150-E153 WeakPolarHBondContact CD-OE1 3.38Å; R150-E153 IonicContact CZ-OE1 3.02Å; R150-E153 IonicContact NE-OE1 2.81Å; R150-E153 IonicContact NH1-OE1 3.84Å; R150-E153 PolarHBondContact NH1-OE1 3.42Å; R150-E153 IonicContact NH1-OE2 3.5Å; R150-E153 WeakPolarHBondContact O-CB 3.32Å; R150-E153 PolarHBondContact O-N 3.35Å; E151-E153 VanDerWaalsContact C-N 3.25Å; E151-E153 PolarHBondContact O-N 3.09Å; E153-R156 PolarHBondContact O-N 3.42Å; E153-A157 WeakPolarHBondContact O-CB 3.49Å; E153-A157 PolarHBondContact O-N 2.62Å
154Q97.5Very high98.3Very high117 Ų11771 Ų7155%0.54735%0.347SS..Hα-helixtrans-66.9-44.9176.8-63.2-178.957.200111.6E151 A152 R156 A157 Y158E151-Q154 PolarHBondContact O-N 2.82Å; A152-Q154 PolarHBondContact O-N 2.87Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.32Å; Q154-A157 PolarHBondContact O-N 3.43Å; Q154-Y158 PolarHBondContact O-N 3.12Å
155R98.2Very high98.3Very high79 Ų7969.4 Ų69.430%0.29835%0.347SS..Hα-helixtrans-62.5-42.8176.5-64-54.2179.6-154.1-5.3111.5L125 W132 E151 A152 A157 Y158 L159L125-R155 HydrophobicContact CD2-CB 4.05Å; W132-R155 HydrophobicContact CH2-CG 4.26Å; E151-R155 WeakPolarHBondContact O-CG 3.39Å; E151-R155 PolarHBondContact O-N 3.36Å; A152-R155 PolarHBondContact O-N 3.11Å; R155-A157 PolarHBondContact O-N 3.04Å; R155-Y158 PolarHBondContact O-N 3.28Å; R155-L159 WeakPolarHBondContact O-CB 3.5Å; R155-L159 WeakPolarHBondContact O-CD1 3.42Å; R155-L159 WeakPolarHBondContact O-CG 3.3Å; R155-L159 PolarHBondContact O-N 3.24Å
156R98.5Very high98.3Very high73 Ų7366.4 Ų66.428%0.27533%0.332SS..Hα-helixtrans-60.4-45176.4-176.6174.1178.5-135-16.7112.1L129 R130 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.88Å; L129-R156 HydrophobicContact CD1-CG 4.17Å; R130-R156 VanDerWaalsContact NH2-NH1 3.16Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.06Å; E153-R156 PolarHBondContact O-N 3.42Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.32Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.9Å; R156-L159 PolarHBondContact O-N 3.07Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 3.35Å; R156-E160 VanDerWaalsContact CZ-OE1 3.27Å; R156-E160 IonicContact CZ-OE2 3.98Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.27Å; R156-E160 PolarHBondContact NE-OE1 3.32Å; R156-E160 IonicContact NE-OE2 3.14Å; R156-E160 PolarHBondContact NE-OE2 2.62Å; R156-E160 IonicContact NH2-OE1 3.32Å; R156-E160 PolarHBondContact NH2-OE1 3Å; R156-E160 IonicContact NH2-OE2 3.15Å; R156-E160 PolarHBondContact NH2-OE2 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.23Å; R156-E160 PolarHBondContact O-N 2.89Å
157A98.6Very high98.3Very high63 Ų6364 Ų6452%0.52132%0.323SS..Hα-helixtrans-58.4-43.4178.100000112.3E153 Q154 R155 G161E153-A157 WeakPolarHBondContact O-CB 3.49Å; E153-A157 PolarHBondContact O-N 2.62Å; Q154-A157 PolarHBondContact O-N 3.43Å; R155-A157 PolarHBondContact O-N 3.04Å; A157-G161 PolarHBondContact O-N 3.14Å
158Y98.4Very high98.2Very high56 Ų5665.1 Ų65.122%0.2232%0.323CS..Hα-helixtrans-64.3-46.5174.2170.8-96.9000112.4Y98 Q154 R155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.81Å; Y98-Y158 HydrophobicContact CE2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CZ 3.98Å; Q154-Y158 PolarHBondContact O-N 3.12Å; R155-Y158 PolarHBondContact O-N 3.28Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.9Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.41Å; Y158-E162 HydrophobicContact CD2-CB 3.89Å; Y158-E162 HydrophobicContact CE2-CB 4.07Å; Y158-E162 PolarHBondContact O-N 3.31Å; Y158-C163 HydrophobicContact CD1-CB 4.19Å; Y158-C163 HydrophobicContact CE1-CB 3.74Å; Y158-C163 WeakPolarHBondContact O-CB 3.23Å; Y158-C163 PolarHBondContact O-N 3.06Å
159L98.7Very high98.1Very high1 Ų166.6 Ų66.61%0.00531%0.311CS..Hα-helixtrans-68.4-37.3-175.2-70.2168.9000112.8G99 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.5Å; L125-L159 HydrophobicContact CD2-CD1 3.9Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; R155-L159 WeakPolarHBondContact O-CB 3.5Å; R155-L159 WeakPolarHBondContact O-CD1 3.42Å; R155-L159 WeakPolarHBondContact O-CG 3.3Å; R155-L159 PolarHBondContact O-N 3.24Å; R156-L159 PolarHBondContact O-N 3.07Å; L159-V164 WeakPolarHBondContact O-CG2 3.42Å
160E98.3Very high98Very high90 Ų9064.3 Ų64.342%0.42129%0.291SS..Hα-helixtrans-81.6-23.6177.2-69.2-179.6167.500113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 3.35Å; R156-E160 VanDerWaalsContact CZ-OE1 3.27Å; R156-E160 IonicContact CZ-OE2 3.98Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.27Å; R156-E160 PolarHBondContact NE-OE1 3.32Å; R156-E160 IonicContact NE-OE2 3.14Å; R156-E160 PolarHBondContact NE-OE2 2.62Å; R156-E160 IonicContact NH2-OE1 3.32Å; R156-E160 PolarHBondContact NH2-OE1 3Å; R156-E160 IonicContact NH2-OE2 3.15Å; R156-E160 PolarHBondContact NH2-OE2 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.23Å; R156-E160 PolarHBondContact O-N 2.89Å
161G98.3Very high97.8Very high21 Ų2158.3 Ų58.322%0.21627%0.271CS..THydrogen-bonded Turntrans-108-99.8-17800000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.12Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 PolarHBondContact O-N 3.03Å; G161-E165 PolarHBondContact O-N 2.73Å
162E98.1Very high97.6Very high107 Ų10762 Ų6250%0.529%0.288SS..Hα-helixtrans-52.4-39.2-169.3-67.7-172.4-177.800113.7Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.89Å; Y158-E162 HydrophobicContact CE2-CB 4.07Å; Y158-E162 PolarHBondContact O-N 3.31Å; E162-V164 PolarHBondContact O-N 2.89Å; E162-E165 PolarHBondContact O-N 2.92Å; E162-W166 WeakPolarHBondContact O-CB 3.4Å; E162-W166 PolarHBondContact O-N 3.24Å
163C98.6Very high97.3Very high0 Ų063.6 Ų63.60%030%0.295CS..Hα-helixtrans-59.2-47.7178.8-1710000111.6M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.2Å; M4-C163 WeakPolarHBondContact CE-O 3.43Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 2.85Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 3.34Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.47Å; Y158-C163 HydrophobicContact CD1-CB 4.19Å; Y158-C163 HydrophobicContact CE1-CB 3.74Å; Y158-C163 WeakPolarHBondContact O-CB 3.23Å; Y158-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.12Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-L167 WeakPolarHBondContact O-CB 3.42Å; C163-L167 PolarHBondContact O-N 2.98Å
164V98.6Very high96.8Very high8 Ų858.5 Ų58.55%0.04827%0.272CS..Hα-helixtrans-68.4-40.6-179.7174.60000110.8V102 G106 L108 L159 G161 E162 R168V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; G106-V164 WeakPolarHBondContact O-CG1 3.48Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å; L159-V164 WeakPolarHBondContact O-CG2 3.42Å; G161-V164 PolarHBondContact O-N 3.03Å; E162-V164 PolarHBondContact O-N 2.89Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.21Å
165E98.3Very high96Very high126 Ų12656.8 Ų56.859%0.58926%0.263SS*.Hα-helixtrans-62.6-48.1178.6-69.2178.8174.600111.9G161 E162 R168 R169G161-E165 PolarHBondContact O-N 2.73Å; E162-E165 PolarHBondContact O-N 2.92Å; E165-R168 PolarHBondContact O-N 3.12Å; E165-R169 PolarHBondContact O-N 3.31Å
166W97.9Very high94.7Very high51 Ų5159.3 Ų59.319%0.19328%0.282CS..Hα-helixtrans-67.2-41.4178.2-81108.1000112.3M4 Y58 R61 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.47Å; Y58-W166 AromaticContact CD2-CH2 3.65Å; Y58-W166 HydrophobicContact CD2-CH2 3.65Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CE2-CE3 4.35Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.47Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.33Å; E162-W166 WeakPolarHBondContact O-CB 3.4Å; E162-W166 PolarHBondContact O-N 3.24Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.21Å; W166-R169 VanDerWaalsContact CZ3-CD 3.49Å; W166-R169 PolarHBondContact O-N 3Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CE3-CD1 4.33Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.31Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 VanDerWaalsContact O-CD2 3.28Å; W166-Y170 WeakPolarHBondContact O-CD2 3.34Å; W166-Y170 PolarHBondContact O-N 2.84Å
167L98.1Very high93.1Very high0 Ų062.2 Ų62.20%030%0.297CS..Hα-helixtrans-58.3-45.4175.5174.852.9000111.3H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.45Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.78Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.26Å; C163-L167 WeakPolarHBondContact O-CB 3.42Å; C163-L167 PolarHBondContact O-N 2.98Å; L167-R169 PolarHBondContact O-N 3.17Å; L167-Y170 PolarHBondContact O-N 2.98Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.46Å; L167-L171 PolarHBondContact O-N 3.41Å
168R96.4Very high91.2Very high120 Ų12060.1 Ų60.145%0.45328%0.277SS..Hα-helixtrans-60.4-43.6175.7-72.4171.6-177.8-177.83.8112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.62Å; G106-R168 PolarHBondContact O-NH2 3.35Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.21Å; E165-R168 PolarHBondContact O-N 3.12Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.21Å; R168-L171 PolarHBondContact O-N 3.36Å; R168-E172 PolarHBondContact O-N 2.72Å
169R96Very high89.1Confident118 Ų11864 Ų6445%0.44530%0.297SS..Hα-helixtrans-60.8-45176.6178.4177.3172.7108.3-6.4111.4E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.73Å; E54-R169 IonicContact OE1-NE 2.82Å; E54-R169 PolarHBondContact OE1-NE 2.92Å; E54-R169 IonicContact OE1-NH2 3.71Å; E54-R169 PolarHBondContact OE1-NH2 3.23Å; E54-R169 IonicContact OE2-CZ 2.82Å; E54-R169 IonicContact OE2-NE 3.84Å; E54-R169 PolarHBondContact OE2-NE 3.06Å; E54-R169 IonicContact OE2-NH2 3.94Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E165-R169 PolarHBondContact O-N 3.31Å; W166-R169 VanDerWaalsContact CZ3-CD 3.49Å; W166-R169 PolarHBondContact O-N 3Å; L167-R169 PolarHBondContact O-N 3.17Å; R169-E172 PolarHBondContact O-N 3.24Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 3.14Å; R169-N173 PolarHBondContact O-ND2 3.29Å; R169-N173 PolarHBondContact O-OD1 2.92Å
170Y95.8Very high86.7Confident2 Ų274 Ų741%0.00834%0.335CS..Hα-helixtrans-66.7-36.7179.6-62-26.9000113M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.65Å; V27-Y170 HydrophobicContact CG2-CD2 3.9Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; F32-Y170 HydrophobicContact CE2-CD2 4.17Å; F32-Y170 AromaticContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CE2-CE2 3.65Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å; W50-Y170 HydrophobicContact CE3-CD1 4.45Å; W50-Y170 HydrophobicContact CH2-CD2 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.08Å; W50-Y170 AromaticContact CZ3-CD1 3.7Å; W50-Y170 HydrophobicContact CZ3-CD1 3.7Å; W50-Y170 HydrophobicContact CZ3-CD2 4.32Å; W50-Y170 HydrophobicContact CZ3-CE1 4.49Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; I51-Y170 HydrophobicContact CD1-CD1 3.77Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.34Å; Y58-Y170 PolarHBondContact OH-OH 3.17Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CE3-CD1 4.33Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.31Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 VanDerWaalsContact O-CD2 3.28Å; W166-Y170 WeakPolarHBondContact O-CD2 3.34Å; W166-Y170 PolarHBondContact O-N 2.84Å; L167-Y170 PolarHBondContact O-N 2.98Å; Y170-N173 PolarHBondContact O-N 3.13Å; Y170-G174 PolarHBondContact O-N 3.16Å
171L95.1Very high84.1Confident29 Ų2977 Ų7715%0.15238%0.375CS..Hα-helixtrans-63.5-43.3173.4-69.5167.5000111.8H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.46Å; L167-L171 PolarHBondContact O-N 3.41Å; R168-L171 PolarHBondContact O-N 3.36Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.3Å; L171-K175 WeakPolarHBondContact O-CA 3.38Å; L171-K175 PolarHBondContact O-N 3.39Å; L171-L178 HydrophobicContact CD2-CD1 4.13Å
172E93.8Very high83.4Confident122 Ų12279.9 Ų79.957%0.5738%0.383SS*.Hα-helixtrans-66.8-43.3177.1-170.961.6-154.500111.5R168 R169 G174 K175R168-E172 PolarHBondContact O-N 2.72Å; R169-E172 PolarHBondContact O-N 3.24Å; E172-G174 PolarHBondContact O-N 2.85Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.15Å; E172-K175 IonicContact OE2-NZ 3.78Å
173N91.6Very high82.7Confident42 Ų4278.4 Ų78.423%0.22538%0.377CS..Hα-helixtrans-62.1-34.7175.6-64-9.2000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.48Å; Q53-N173 PolarHBondContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.36Å; E54-N173 PolarHBondContact OE1-ND2 3.06Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 3.14Å; R169-N173 PolarHBondContact O-ND2 3.29Å; R169-N173 PolarHBondContact O-OD1 2.92Å; Y170-N173 PolarHBondContact O-N 3.13Å
174G87.4Confident81.8Confident3 Ų382.8 Ų82.83%0.03140%0.398CS..THydrogen-bonded Turntrans-95.72.8-176.400000114.8Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 3.16Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.3Å; E172-G174 PolarHBondContact O-N 2.85Å; G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.38Å; G174-D176 VanDerWaalsContact O-N 3.15Å; G174-K177 CarbonylContact O-C 3.45Å; G174-K177 WeakPolarHBondContact O-CA 3.34Å; G174-K177 PolarHBondContact O-N 3.02Å; G174-L178 PolarHBondContact O-N 3.36Å
175K82.1Confident80.8Confident82 Ų8287.2 Ų87.236%0.35742%0.418SS..Hα-helixtrans-51.3-43.8-166-167.9174.6-170.51650114.7L171 E172 K177 E179L171-K175 WeakPolarHBondContact O-CA 3.38Å; L171-K175 PolarHBondContact O-N 3.39Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.15Å; E172-K175 IonicContact OE2-NZ 3.78Å; K175-K177 PolarHBondContact O-N 2.82Å; K175-K177 VanDerWaalsContact O-N 3.1Å; K175-E179 HydrophobicContact CG-CG 4.33Å; K175-E179 PolarHBondContact O-N 3.45Å
176D70Confident79.7Confident131 Ų13184.8 Ų84.870%0.70141%0.408SS*.Hα-helixtrans-64.9-16.3179.2-72.1-26.1000114.1G174 R180G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.38Å; G174-D176 VanDerWaalsContact O-N 3.15Å; D176-R180 WeakPolarHBondContact O-CD 3.49Å; D176-R180 PolarHBondContact O-NE 2.92Å
177K64.4Low78.5Confident135 Ų13587 Ų8759%0.58742%0.422SS*.Hα-helixtrans-120.1-31.1-175.4-63.9-168.6179.2-1780114.5G174 K175G174-K177 CarbonylContact O-C 3.45Å; G174-K177 WeakPolarHBondContact O-CA 3.34Å; G174-K177 PolarHBondContact O-N 3.02Å; K175-K177 PolarHBondContact O-N 2.82Å; K175-K177 VanDerWaalsContact O-N 3.1Å
178L60.2Low77.1Confident19 Ų1993.2 Ų93.210%0.09945%0.452CS..Hα-helixtrans-83.6-28.2-177.9-66.2172.5000112.6V27 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.18Å; L171-L178 HydrophobicContact CD2-CD1 4.13Å; G174-L178 PolarHBondContact O-N 3.36Å; L178-R180 VanDerWaalsContact C-N 3.26Å; L178-R180 PolarHBondContact O-N 2.94Å
179E52.7Low75.6Confident136 Ų13691.2 Ų91.264%0.63645%0.452SS*.THydrogen-bonded Turntrans-82.20.5176.7-64-176.4165.100113.6K175K175-E179 HydrophobicContact CG-CG 4.33Å; K175-E179 PolarHBondContact O-N 3.45Å
180R49.8Very low73.9Confident213 Ų21388.9 Ų88.980%0.80445%0.453SS*.THydrogen-bonded Turntrans-105.84.8-179.3-65.4-171.3-177.4-173.34.2114.4D176 L178D176-R180 WeakPolarHBondContact O-CD 3.49Å; D176-R180 PolarHBondContact O-NE 2.92Å; L178-R180 VanDerWaalsContact C-N 3.26Å; L178-R180 PolarHBondContact O-N 2.94Å
181A43.8Very low71.9Confident153 Ų15396.8 Ų96.8100%1.26449%0.493SS*.  trans-95.9017700000111.2

Retrieved 181 of 181 residues in 160.8 ms (Link to these results)

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