A0A068B2K5_HUMAN Loading...

MHC class I antigen

AlphaFold DB (F1AQN8), UniProt , Accession A0A068B2K5, 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
1S94.4Very high98.2Very high95 Ų9536.5 Ų36.566%0.66420%0.2SC*.  0149.90-54.40000107.4V102S1-V102 CarbonylContact C-O 3.57Å; S1-V102 WeakPolarHBondContact CA-O 3.39Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å
2H97.9Very high98.2Very high45 Ų4534.8 Ų34.821%0.20819%0.192CC..EExtended strand (participates in β ladder)trans-138.4162.6-179-66.4-77000110D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 3.99Å; H2-D28 IonicContact CG-OD1 2.95Å; H2-D28 IonicContact CG-OD2 2.73Å; H2-D28 IonicContact ND1-OD1 3.35Å; H2-D28 IonicContact ND1-OD2 3.63Å; H2-D28 PolarHBondContact ND1-OD2 3.33Å; H2-D101 CarbonylContact O-C 3.55Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.32Å; H2-V102 PolarHBondContact O-N 2.98Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.5Å; H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å
3S98.5Very high98Very high26 Ų2636.8 Ų36.818%0.18220%0.195CC..EExtended strand (participates in β ladder)trans-135.3151178.361.90000111.6V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.45Å; S3-V27 WeakPolarHBondContact O-CA 3.42Å; S3-D28 PolarHBondContact N-OD1 3.22Å; S3-D28 PolarHBondContact O-N 3.31Å; S3-C100 WeakPolarHBondContact CA-O 3.2Å; S3-D101 VanDerWaalsContact CB-OD1 3.26Å; S3-D101 WeakPolarHBondContact CB-OD1 3.47Å
4M98.8Very high97.6Very high1 Ų138.3 Ų38.31%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-124.2130.1165.8-170.5167.263.100108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.18Å; M4-Y6 HydrophobicContact CG-CE2 4.06Å; M4-Y6 HydrophobicContact SD-CE2 4.06Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.46Å; M4-G99 CarbonylContact O-C 3.52Å; M4-G99 WeakPolarHBondContact O-CA 3.34Å; M4-C100 PolarHBondContact N-O 2.89Å; M4-C100 PolarHBondContact O-N 3.44Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; M4-W166 HydrophobicContact CE-CB 4.13Å; M4-W166 HydrophobicContact SD-CB 4.44Å; M4-L167 HydrophobicContact CB-CB 4.11Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.37Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.7Very high97.3Very high46 Ų4641.7 Ų41.717%0.17426%0.255CS..EExtended strand (participates in β ladder)trans-136.3136.4-179.5-62.4-63.9178.191.613.9111.1F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.96Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.36Å; R5-Y26 PolarHBondContact N-O 3.38Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-M97 PolarHBondContact NH1-SD 2.63Å; R5-M97 VanDerWaalsContact NH1-SD 3.44Å; R5-Y98 WeakPolarHBondContact CA-O 3.19Å; R5-D101 IonicContact CZ-OD1 3.39Å; R5-D101 IonicContact NE-OD1 3.83Å; R5-D101 IonicContact NH2-OD1 2.77Å; R5-D101 PolarHBondContact NH2-OD1 3.25Å; R5-D101 IonicContact NH2-OD2 3.77Å; R5-D101 PolarHBondContact NH2-OD2 3.09Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.46Å; R5-Y112 PolarHBondContact NH2-OH 2.8Å
6Y98.8Very high97Very high15 Ų1552.4 Ų52.46%0.05929%0.29CS..EExtended strand (participates in β ladder)trans-113.6141.7168.6-70.5-91.4000109.3M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.18Å; M4-Y6 HydrophobicContact CG-CE2 4.06Å; M4-Y6 HydrophobicContact SD-CE2 4.06Å; Y6-V24 WeakPolarHBondContact CA-O 3.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.2Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.29Å; Y6-V33 HydrophobicContact CE1-CG2 3.99Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.41Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.21Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.64Å; Y6-Y98 PolarHBondContact O-N 2.88Å
7F98.8Very high96.6Very high82 Ų8252.8 Ų52.836%0.3631%0.308SS..EExtended strand (participates in β ladder)trans-126.2111.8178.1-58.4-95.6000109.1R5 T23 V24 Y26 N96 M97R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.96Å; F7-T23 VanDerWaalsContact O-CA 3.31Å; F7-T23 WeakPolarHBondContact O-CA 3.27Å; F7-V24 HydrophobicContact CB-CG2 3.87Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.28Å; F7-V24 PolarHBondContact O-N 3.33Å; F7-V24 VanDerWaalsContact O-N 3.12Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CE2 4.43Å; F7-N96 WeakPolarHBondContact CA-O 3.18Å; F7-M97 HydrophobicContact CD1-CB 4.05Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.21Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CZ-CG 4.05Å
8H98.7Very high96.5Very high11 Ų1154.9 Ų54.95%0.05131%0.314CS..EExtended strand (participates in β ladder)trans-94.9139.3173.3-61.5164000109.7F21 I22 T23 Q95 N96 Y98H8-F21 HydrophobicContact CB-CE2 3.94Å; H8-F21 HydrophobicContact CB-CZ 4.33Å; H8-F21 AromaticContact CD2-CZ 3.94Å; H8-F21 AromaticContact CG-CZ 3.99Å; H8-I22 CarbonylContact C-O 3.58Å; H8-I22 WeakPolarHBondContact CA-O 3.36Å; H8-T23 WeakPolarHBondContact CD2-CB 3.2Å; H8-T23 PolarHBondContact CD2-OG1 3.47Å; H8-T23 PolarHBondContact NE2-OG1 3.33Å; H8-Q95 VanDerWaalsContact O-CA 3.28Å; H8-Q95 WeakPolarHBondContact O-CA 3.39Å; H8-N96 HydrophobicContact CB-CB 4.08Å; H8-N96 PolarHBondContact N-O 2.85Å; H8-N96 PolarHBondContact O-N 2.85Å; H8-Y98 AromaticContact CE1-CE1 3.28Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.43Å; H8-Y98 AromaticContact CE1-CZ 3.86Å; H8-Y98 AromaticContact ND1-CE1 3.78Å; H8-Y98 AromaticContact NE2-CE1 3.61Å
9T98.8Very high96.5Very high38 Ų3853.4 Ų53.423%0.23331%0.307CS..EExtended strand (participates in β ladder)trans-139.1121.4172.6-62.30000109.5V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.97Å; T9-F21 WeakPolarHBondContact O-CA 3.16Å; T9-I22 PolarHBondContact N-O 3.21Å; T9-I22 PolarHBondContact O-N 2.84Å; T9-T93 HydrophobicContact CG2-CG2 3.96Å; T9-Q95 HydrophobicContact CG2-CG 4.29Å
10S98.6Very high96.6Very high2 Ų254.9 Ų54.91%0.01431%0.307CS..EExtended strand (participates in β ladder)trans-117.3117.2178.6-79.50000110R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.6Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.37Å; S10-F21 WeakPolarHBondContact OG-CD2 3.39Å; S10-D73 WeakPolarHBondContact OG-CB 3.31Å; S10-D73 VanDerWaalsContact OG-CG 3.3Å; S10-D73 PolarHBondContact OG-OD2 3.18Å; S10-T93 CarbonylContact O-C 3.48Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; S10-L94 PolarHBondContact N-O 2.84Å; S10-L94 PolarHBondContact O-N 3.42Å
11V98.4Very high96.7Very high41 Ų4152.4 Ų52.425%0.24829%0.293CS..EExtended strand (participates in β ladder)trans-115.8114.9-177.6-1730000109.8T9 R13 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.97Å; V11-R13 HydrophobicContact CG1-CG 4.49Å; V11-P19 CarbonylContact O-C 3.55Å; V11-P19 WeakPolarHBondContact O-CA 3.22Å; V11-P19 WeakPolarHBondContact O-CB 3.21Å; V11-R20 PolarHBondContact N-O 2.92Å; V11-R20 PolarHBondContact O-N 3.33Å; V11-H92 WeakPolarHBondContact CA-O 3.26Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å
12S97.9Very high96.9Very high15 Ų1549.7 Ų49.711%0.10527%0.271CS..  trans-70.2142173.277.20000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.39Å; S12-S91 PolarHBondContact O-OG 2.82Å; S12-H92 PolarHBondContact N-O 3.05Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 2.7Å
13R95.9Very high96.9Very high62 Ų6247.6 Ų47.623%0.23426%0.261CS..  trans-136.673.4-175.4-59175.7-67.8-174.9-7110.8V11 G15 R16 E18 D38V11-R13 HydrophobicContact CG1-CG 4.49Å; R13-G15 PolarHBondContact O-N 2.78Å; R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 2.73Å; R13-E18 PolarHBondContact NE-O 3.19Å; R13-E18 PolarHBondContact NH2-O 3.1Å; R13-D38 IonicContact CZ-OD1 2.73Å; R13-D38 IonicContact CZ-OD2 3.6Å; R13-D38 IonicContact NH1-OD1 3.13Å; R13-D38 PolarHBondContact NH1-OD1 2.81Å; R13-D38 IonicContact NH1-OD2 2.63Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.8Å; R13-D38 PolarHBondContact NH2-OD1 3.22Å; R13-D38 IonicContact NH2-OD2 3.23Å
14P92.7Very high97Very high57 Ų5747.5 Ų47.537%0.3726%0.259SS..THydrogen-bonded Turntrans-50.9131.3-177.5-26.434.6000112.2R16 E88 G90P14-R16 PolarHBondContact O-N 3.44Å; P14-E88 WeakPolarHBondContact CB-O 3.45Å; P14-E88 WeakPolarHBondContact CG-O 3.42Å; P14-G90 WeakPolarHBondContact CG-O 3.14Å
15G91.8Very high97Very high89 Ų8947.5 Ų47.592%0.91826%0.259SS*.THydrogen-bonded Turntrans74.32.5-177.500000115.8R13R13-G15 PolarHBondContact O-N 2.78Å
16R92.4Very high97Very high214 Ų21448.8 Ų48.881%0.80827%0.265SS*.SBendtrans-124.822178.8-58.5-173178.4-167.60.2113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 2.73Å; P14-R16 PolarHBondContact O-N 3.44Å
17G91.3Very high96.9Very high58 Ų5848.1 Ų48.160%0.59826%0.262SS*.SBendtrans95.3-155.8178.700000113.3
18E93.9Very high96.9Very high92 Ų9246 Ų4643%0.4326%0.255SS..SBendtrans-72.5158.6-176.9-63.9-55.8158.300112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 3.19Å; R13-E18 PolarHBondContact NH2-O 3.1Å; E18-R20 PolarHBondContact O-N 2.84Å; E18-R74 VanDerWaalsContact CD-NE 3.31Å; E18-R74 IonicContact OE1-CZ 3.6Å; E18-R74 IonicContact OE1-NE 2.75Å; E18-R74 IonicContact OE1-NH1 2.82Å; E18-R74 IonicContact OE1-NH2 3.61Å; E18-R74 PolarHBondContact OE1-NH2 3.06Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.63Å; E18-R74 IonicContact OE2-NE 2.74Å; E18-R74 PolarHBondContact OE2-NE 3.47Å; E18-R74 IonicContact OE2-NH2 3.18Å; E18-R74 PolarHBondContact OE2-NH2 3.49Å
19P97.3Very high96.7Very high26 Ų2653 Ų5317%0.16929%0.293CS..PPolyproline II helixtrans-52.1139171.7-25.334.8000111.6V11 R74 L77V11-P19 CarbonylContact O-C 3.55Å; V11-P19 WeakPolarHBondContact O-CA 3.22Å; V11-P19 WeakPolarHBondContact O-CB 3.21Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.22Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.75Å
20R98.4Very high96.7Very high83 Ų8353.9 Ų53.931%0.31330%0.298SS..EExtended strand (participates in β ladder)trans-79.3125.1171.2-169.6176.8-179179.4-3.4108.5S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.6Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.37Å; V11-R20 PolarHBondContact N-O 2.92Å; V11-R20 PolarHBondContact O-N 3.33Å; E18-R20 PolarHBondContact O-N 2.84Å; R20-I22 HydrophobicContact CG-CD1 4.48Å; R20-I22 HydrophobicContact CG-CG1 4.14Å; R20-D36 IonicContact CZ-OD1 3.71Å; R20-D36 IonicContact CZ-OD2 3.58Å; R20-D36 IonicContact NE-OD1 2.92Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.47Å; R20-D36 IonicContact NH2-OD1 3.35Å; R20-D36 PolarHBondContact NH2-OD1 2.8Å; R20-D36 IonicContact NH2-OD2 2.8Å; R20-D36 PolarHBondContact NH2-OD2 3.28Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 IonicContact CZ-OD2 2.87Å; R20-D38 IonicContact NE-OD2 3.91Å; R20-D38 PolarHBondContact NE-OD2 2.94Å
21F98.7Very high96.7Very high2 Ų256.3 Ų56.31%0.00931%0.31CS..EExtended strand (participates in β ladder)trans-105.3127.5171.4177.3-98.5000109.8H8 T9 S10 T23 F35 S37 C66 K69 A70 D73H8-F21 HydrophobicContact CB-CE2 3.94Å; H8-F21 HydrophobicContact CB-CZ 4.33Å; H8-F21 AromaticContact CD2-CZ 3.94Å; H8-F21 AromaticContact CG-CZ 3.99Å; T9-F21 WeakPolarHBondContact O-CA 3.16Å; S10-F21 WeakPolarHBondContact OG-CD2 3.39Å; F21-T23 HydrophobicContact CE1-CG2 3.9Å; F21-T23 HydrophobicContact CZ-CG2 4.32Å; F21-F35 AromaticContact CD1-CD1 3.76Å; F21-F35 HydrophobicContact CD1-CD1 3.76Å; F21-F35 AromaticContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.34Å; F21-S37 PolarHBondContact N-OG 3.08Å; F21-S37 WeakPolarHBondContact O-CB 3.35Å; F21-S37 PolarHBondContact O-N 3.09Å; F21-S37 PolarHBondContact O-OG 3.08Å; F21-C66 HydrophobicContact CE1-CB 4.11Å; F21-K69 HydrophobicContact CE2-CB 4.23Å; F21-K69 HydrophobicContact CE2-CG 3.67Å; F21-K69 HydrophobicContact CZ-CB 3.95Å; F21-K69 HydrophobicContact CZ-CG 3.73Å; F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 3.91Å; F21-A70 HydrophobicContact CD2-CB 4.3Å; F21-A70 HydrophobicContact CG-CB 3.68Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.41Å
22I98.7Very high96.7Very high38 Ų3854.3 Ų54.320%0.19530%0.298CS..EExtended strand (participates in β ladder)trans-126.6135.1172.8-55.4175.8000107.5H8 T9 R20 F35H8-I22 CarbonylContact C-O 3.58Å; H8-I22 WeakPolarHBondContact CA-O 3.36Å; T9-I22 PolarHBondContact N-O 3.21Å; T9-I22 PolarHBondContact O-N 2.84Å; R20-I22 HydrophobicContact CG-CD1 4.48Å; R20-I22 HydrophobicContact CG-CG1 4.14Å; I22-F35 WeakPolarHBondContact CA-O 3.27Å
23T98.6Very high96.7Very high1 Ų153.7 Ų53.71%0.00629%0.294CS..EExtended strand (participates in β ladder)trans-124.3147.1165177.50000110.8F7 H8 F21 R34 F35 C66F7-T23 VanDerWaalsContact O-CA 3.31Å; F7-T23 WeakPolarHBondContact O-CA 3.27Å; H8-T23 WeakPolarHBondContact CD2-CB 3.2Å; H8-T23 PolarHBondContact CD2-OG1 3.47Å; H8-T23 PolarHBondContact NE2-OG1 3.33Å; F21-T23 HydrophobicContact CE1-CG2 3.9Å; F21-T23 HydrophobicContact CZ-CG2 4.32Å; T23-R34 WeakPolarHBondContact O-CA 3.22Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CG 4.37Å; T23-F35 PolarHBondContact N-O 3.01Å; T23-F35 PolarHBondContact O-N 3.42Å; T23-C66 HydrophobicContact CG2-CB 4.48Å; T23-C66 VanDerWaalsContact CG2-SG 3.5Å
24V98.8Very high96.9Very high25 Ų2554.1 Ų54.115%0.15230%0.295CS..EExtended strand (participates in β ladder)trans-136.1138.5170.3-70.30000109.6Y6 F7 Y26 L31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.32Å; F7-V24 HydrophobicContact CB-CG2 3.87Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.28Å; F7-V24 PolarHBondContact O-N 3.33Å; F7-V24 VanDerWaalsContact O-N 3.12Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.49Å; V24-Y26 HydrophobicContact CG2-CE2 3.91Å; V24-L31 HydrophobicContact CB-CD1 3.62Å; V24-L31 HydrophobicContact CG1-CD1 3.92Å; V24-V33 WeakPolarHBondContact CA-O 3.49Å; V24-R34 HydrophobicContact CG1-CB 4.23Å; V24-R34 HydrophobicContact CG1-CG 4.05Å
25G98.8Very high97.2Very high0 Ų051.6 Ų51.60%028%0.278CS..EExtended strand (participates in β ladder)trans-111.7137.4175.800000111.4R5 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.36Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 2.8Å; G25-V33 PolarHBondContact N-O 2.82Å
26Y98.8Very high97.5Very high74 Ų7448.4 Ų48.429%0.2924%0.24SC..EExtended strand (participates in β ladder)trans-121.3139.4175.8-75.3-98.1000110.8M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; R5-Y26 PolarHBondContact N-O 3.38Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CE2 4.43Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.49Å; V24-Y26 HydrophobicContact CG2-CE2 3.91Å; Y26-T30 WeakPolarHBondContact CA-O 3.37Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-L31 HydrophobicContact CD1-CB 4.2Å; Y26-L31 VanDerWaalsContact CD1-N 3.35Å; Y26-L31 HydrophobicContact CD2-CD1 4.17Å; Y26-L31 HydrophobicContact CE1-CB 3.68Å; Y26-L31 HydrophobicContact CE1-CD1 4.34Å; Y26-L31 HydrophobicContact CE2-CD1 3.64Å
27V98.6Very high97.8Very high0 Ų039.8 Ų39.80%021%0.213CC..EExtended strand (participates in β ladder)trans-111119158.1175.40000106.5S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.45Å; S3-V27 WeakPolarHBondContact O-CA 3.42Å; M4-V27 HydrophobicContact CG-CG2 4.39Å; V27-D29 PolarHBondContact O-N 3.3Å; V27-T30 PolarHBondContact N-O 3.42Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.91Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.45Å; V27-F32 HydrophobicContact CG2-CZ 4.47Å; V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.69Å; V27-L167 HydrophobicContact CG2-CD1 4.34Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; V27-L178 HydrophobicContact CB-CD1 4.36Å; V27-L178 HydrophobicContact CG1-CD1 3.8Å; V27-L178 HydrophobicContact CG1-CD2 4.27Å
28D97.1Very high98Very high38 Ų3840.7 Ų40.720%0.20320%0.204CC..THydrogen-bonded Turntrans48.6-127.3-163.5-56.1-39.8000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 3.99Å; H2-D28 IonicContact CG-OD1 2.95Å; H2-D28 IonicContact CG-OD2 2.73Å; H2-D28 IonicContact ND1-OD1 3.35Å; H2-D28 IonicContact ND1-OD2 3.63Å; H2-D28 PolarHBondContact ND1-OD2 3.33Å; S3-D28 PolarHBondContact N-OD1 3.22Å; S3-D28 PolarHBondContact O-N 3.31Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D96.2Very high98.2Very high159 Ų15938.2 Ų38.285%0.8520%0.2SC*.THydrogen-bonded Turntrans-91.611.6177.8-60.5-53.4000113.2V27V27-D29 PolarHBondContact O-N 3.3Å
30T97.9Very high98.2Very high56 Ų5642.6 Ų42.634%0.34424%0.238SC..EExtended strand (participates in β ladder)trans-102.8113.2-176.3-56.30000111.7Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.37Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 3.42Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.91Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 3.2Å; T30-A48 HydrophobicContact CG2-CB 4.46Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å
31L98.4Very high98.1Very high52 Ų5242.6 Ų42.627%0.27225%0.25SS..EExtended strand (participates in β ladder)trans-63.2122.7170.5-18073.1000109.6V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.62Å; V24-L31 HydrophobicContact CG1-CD1 3.92Å; Y26-L31 HydrophobicContact CD1-CB 4.2Å; Y26-L31 VanDerWaalsContact CD1-N 3.35Å; Y26-L31 HydrophobicContact CD2-CD1 4.17Å; Y26-L31 HydrophobicContact CE1-CB 3.68Å; Y26-L31 HydrophobicContact CE1-CD1 4.34Å; Y26-L31 HydrophobicContact CE2-CD1 3.64Å; L31-R47 HydrophobicContact CD2-CB 3.96Å; L31-R47 HydrophobicContact CD2-CG 3.94Å; L31-R47 HydrophobicContact CG-CB 3.84Å; L31-R47 HydrophobicContact CG-CG 4.1Å; L31-R47 CarbonylContact O-C 3.54Å
32F98.5Very high98Very high0 Ų044.2 Ų44.20%026%0.262CS..EExtended strand (participates in β ladder)trans-119.8-24.4-177.779.1-81.4000114.4M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.46Å; Y6-F32 HydrophobicContact CE1-CZ 4.2Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.29Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 2.8Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.45Å; V27-F32 HydrophobicContact CG2-CZ 4.47Å; T30-F32 PolarHBondContact O-N 3.2Å; F32-R47 PolarHBondContact O-N 3.01Å; F32-A48 HydrophobicContact CB-CB 4.11Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.13Å; F32-W50 HydrophobicContact CD1-CH2 4.16Å; F32-W50 AromaticContact CD2-CH2 3.56Å; F32-W50 HydrophobicContact CD2-CH2 3.56Å; F32-W50 AromaticContact CD2-CZ3 3.93Å; F32-W50 HydrophobicContact CD2-CZ3 3.93Å; F32-W50 HydrophobicContact CE2-CH2 4.46Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 VanDerWaalsContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.01Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.16Å; F32-I51 WeakPolarHBondContact O-CG2 3.16Å; F32-Y170 HydrophobicContact CE2-CD2 4.04Å; F32-Y170 AromaticContact CE2-CE2 3.58Å; F32-Y170 HydrophobicContact CE2-CE2 3.58Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.67Å; F32-Y170 HydrophobicContact CZ-CE2 3.67Å
33V98.7Very high98Very high1 Ų149.3 Ų49.31%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-142.8155.4176.3-690000112.5Y6 V24 G25 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.99Å; V24-V33 WeakPolarHBondContact CA-O 3.49Å; G25-V33 PolarHBondContact N-O 2.82Å; V33-E44 HydrophobicContact CB-CG 4.15Å; V33-E44 WeakPolarHBondContact CB-OE1 3.47Å; V33-E44 HydrophobicContact CG1-CG 4.38Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.4Å; V33-E45 WeakPolarHBondContact CA-O 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.19Å; V33-I51 HydrophobicContact CG1-CG2 4.46Å; V33-W59 HydrophobicContact CG1-CH2 4Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å
34R98.7Very high98Very high71 Ų7149.6 Ų49.627%0.26828%0.28SS..EExtended strand (participates in β ladder)trans-150140.8175.9176.5-177.4174.588.25.4110.7T23 V24 D36 E44 E45 R47T23-R34 WeakPolarHBondContact O-CA 3.22Å; V24-R34 HydrophobicContact CG1-CB 4.23Å; V24-R34 HydrophobicContact CG1-CG 4.05Å; R34-D36 IonicContact CZ-OD2 2.8Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 3.06Å; R34-E44 PolarHBondContact N-OE1 3.44Å; R34-E45 PolarHBondContact N-O 2.92Å; R34-E45 PolarHBondContact O-N 2.58Å; R34-R47 HydrophobicContact CB-CG 3.95Å
35F98.8Very high98Very high4 Ų451.1 Ų51.12%0.01829%0.285CS..EExtended strand (participates in β ladder)trans-127.1147.4162.7168.9-68.9000111.2F21 I22 T23 P42 R43 E44 T63 C66 K67F21-F35 AromaticContact CD1-CD1 3.76Å; F21-F35 HydrophobicContact CD1-CD1 3.76Å; F21-F35 AromaticContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CD1-CE1 3.76Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.34Å; I22-F35 WeakPolarHBondContact CA-O 3.27Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CG 4.37Å; T23-F35 PolarHBondContact N-O 3.01Å; T23-F35 PolarHBondContact O-N 3.42Å; F35-P42 HydrophobicContact CE2-CB 3.88Å; F35-P42 HydrophobicContact CZ-CB 3.68Å; F35-R43 WeakPolarHBondContact CD2-O 3.45Å; F35-E44 WeakPolarHBondContact CB-OE2 3.32Å; F35-T63 HydrophobicContact CE2-CG2 4.47Å; F35-C66 HydrophobicContact CB-CB 4.24Å; F35-C66 HydrophobicContact CD1-CB 3.95Å; F35-C66 HydrophobicContact CD2-CB 3.58Å; F35-C66 HydrophobicContact CE1-CB 4.2Å; F35-C66 HydrophobicContact CE2-CB 3.85Å; F35-C66 HydrophobicContact CG-CB 3.67Å; F35-C66 HydrophobicContact CZ-CB 4.16Å; F35-K67 HydrophobicContact CE2-CG 4.16Å; F35-K67 HydrophobicContact CZ-CG 4.05Å
36D98.7Very high98Very high22 Ų2253.4 Ų53.412%0.11830%0.3CS..EExtended strand (participates in β ladder)trans-139.8118.3178-161.3-30.8000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.71Å; R20-D36 IonicContact CZ-OD2 3.58Å; R20-D36 IonicContact NE-OD1 2.92Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.47Å; R20-D36 IonicContact NH2-OD1 3.35Å; R20-D36 PolarHBondContact NH2-OD1 2.8Å; R20-D36 IonicContact NH2-OD2 2.8Å; R20-D36 PolarHBondContact NH2-OD2 3.28Å; R34-D36 IonicContact CZ-OD2 2.8Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 3.06Å; D36-D38 PolarHBondContact O-N 3.09Å; D36-D38 PolarHBondContact OD1-N 2.91Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.37Å; D36-A39 PolarHBondContact O-N 2.82Å; D36-A39 VanDerWaalsContact O-N 3.16Å
37S98.3Very high97.9Very high34 Ų3455.5 Ų55.524%0.23831%0.307CS..THydrogen-bonded Turntrans-66-20.9-178.268.90000113.4F21 A39 P42F21-S37 PolarHBondContact N-OG 3.08Å; F21-S37 WeakPolarHBondContact O-CB 3.35Å; F21-S37 PolarHBondContact O-N 3.09Å; F21-S37 PolarHBondContact O-OG 3.08Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-P42 WeakPolarHBondContact O-CG 3.3Å
38D97.3Very high97.9Very high76 Ų7655.7 Ų55.741%0.40631%0.309SS..THydrogen-bonded Turntrans-87.1-3.8179-79.45.9000112.8R13 R20 D36R13-D38 IonicContact CZ-OD1 2.73Å; R13-D38 IonicContact CZ-OD2 3.6Å; R13-D38 IonicContact NH1-OD1 3.13Å; R13-D38 PolarHBondContact NH1-OD1 2.81Å; R13-D38 IonicContact NH1-OD2 2.63Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.8Å; R13-D38 PolarHBondContact NH2-OD1 3.22Å; R13-D38 IonicContact NH2-OD2 3.23Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 IonicContact CZ-OD2 2.87Å; R20-D38 IonicContact NE-OD2 3.91Å; R20-D38 PolarHBondContact NE-OD2 2.94Å; D36-D38 PolarHBondContact O-N 3.09Å; D36-D38 PolarHBondContact OD1-N 2.91Å
39A97.1Very high97.8Very high41 Ų4158.8 Ų58.834%0.33933%0.331SS..SBendtrans-62.2150.5175.400000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.37Å; D36-A39 PolarHBondContact O-N 2.82Å; D36-A39 VanDerWaalsContact O-N 3.16Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 2.71Å; A39-P42 VanDerWaalsContact O-CD 3.23Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.5Å
40A96.8Very high97.9Very high117 Ų11752 Ų5297%0.96729%0.294SS*.SBendtrans-59.8-29.7178.200000112.8
41S96.7Very high97.8Very high83 Ų8349.4 Ų49.458%0.5828%0.278SS*.SBendtrans-134.889.5171-173.10000108.7A39 R43A39-S41 PolarHBondContact O-N 2.71Å; S41-R43 PolarHBondContact O-N 2.9Å
42P97.5Very high97.8Very high37 Ų3753 Ų5324%0.2429%0.293CS..  trans-65115.5-176.1-23.735.3000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.88Å; F35-P42 HydrophobicContact CZ-CB 3.68Å; S37-P42 WeakPolarHBondContact O-CG 3.3Å; A39-P42 VanDerWaalsContact O-CD 3.23Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.5Å; P42-K67 VanDerWaalsContact O-CE 3.25Å; P42-K67 WeakPolarHBondContact O-CE 3.09Å; P42-K67 PolarHBondContact O-NZ 3.04Å
43R98.2Very high97.6Very high144 Ų14458.5 Ų58.554%0.54332%0.319SS..  trans-149.8158.3178.264.5-178.2174.9177.10110.6F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.45Å; S41-R43 PolarHBondContact O-N 2.9Å; R43-E45 HydrophobicContact CG-CG 3.86Å; R43-E45 IonicContact NE-OE1 3.6Å; R43-E45 PolarHBondContact NE-OE1 2.9Å; R43-E45 IonicContact NH2-OE1 2.99Å; R43-T63 HydrophobicContact CB-CG2 4.22Å
44E98.4Very high97.6Very high8 Ų859.1 Ų59.14%0.03732%0.321CS..  trans-69.8129.8168.7-162.767.3-149.200108.5V33 R34 F35 W59 E62 T63 C66V33-E44 HydrophobicContact CB-CG 4.15Å; V33-E44 WeakPolarHBondContact CB-OE1 3.47Å; V33-E44 HydrophobicContact CG1-CG 4.38Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.4Å; R34-E44 PolarHBondContact N-OE1 3.44Å; F35-E44 WeakPolarHBondContact CB-OE2 3.32Å; E44-W59 HydrophobicContact CB-CE3 4.13Å; E44-W59 HydrophobicContact CB-CZ3 4.38Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.04Å; E44-E62 HydrophobicContact CB-CB 4.03Å; E44-E62 HydrophobicContact CG-CB 3.99Å; E44-T63 PolarHBondContact N-OG1 3.16Å; E44-C66 PolarHBondContact OE2-SG 3.41Å
45E98.3Very high97.5Very high56 Ų5657.1 Ų57.126%0.26232%0.323SS..EExtended strand (participates in β ladder)trans-121.5138.9-175.5-62.8-171144.500111.5V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.4Å; R34-E45 PolarHBondContact N-O 2.92Å; R34-E45 PolarHBondContact O-N 2.58Å; R43-E45 HydrophobicContact CG-CG 3.86Å; R43-E45 IonicContact NE-OE1 3.6Å; R43-E45 PolarHBondContact NE-OE1 2.9Å; R43-E45 IonicContact NH2-OE1 2.99Å; E45-R47 IonicContact OE2-CZ 3.81Å; E45-R47 IonicContact OE2-NH2 3.66Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
46P98.3Very high97.4Very high49 Ų4960.9 Ų60.932%0.31835%0.348SS..EExtended strand (participates in β ladder)trans-65.2143.4174.629.3-36000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.51Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.69Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å
47R98.3Very high97.4Very high117 Ų11766.6 Ų66.644%0.44237%0.374SS..  trans-127.7-1.7174.6-59.5-64.4169.8-173.8-4.8113.5L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 3.96Å; L31-R47 HydrophobicContact CD2-CG 3.94Å; L31-R47 HydrophobicContact CG-CB 3.84Å; L31-R47 HydrophobicContact CG-CG 4.1Å; L31-R47 CarbonylContact O-C 3.54Å; F32-R47 PolarHBondContact O-N 3.01Å; R34-R47 HydrophobicContact CB-CG 3.95Å; E45-R47 IonicContact OE2-CZ 3.81Å; E45-R47 IonicContact OE2-NH2 3.66Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
48A97.1Very high97.4Very high5 Ų565.5 Ų65.54%0.04137%0.365CS..SBendtrans-135.1146172.200000110.7T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.46Å; F32-A48 HydrophobicContact CB-CB 4.11Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.93Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 3.46Å
49P96.8Very high97.4Very high103 Ų10363.8 Ų63.867%0.66935%0.353SS*.G310 helixtrans-60.2-34.8-175.9-26.134.9000114.2I51 E52P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.41Å; P49-E52 WeakPolarHBondContact O-CB 3.5Å; P49-E52 PolarHBondContact O-N 3.37Å
50W96.4Very high97.5Very high17 Ų1767 Ų676%0.06436%0.364CS..G310 helixtrans-72.9-13.8-174.754-105.8000114.5V27 F32 A48 Q53 Y170 N173 G174 L178V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.13Å; F32-W50 HydrophobicContact CD1-CH2 4.16Å; F32-W50 AromaticContact CD2-CH2 3.56Å; F32-W50 HydrophobicContact CD2-CH2 3.56Å; F32-W50 AromaticContact CD2-CZ3 3.93Å; F32-W50 HydrophobicContact CD2-CZ3 3.93Å; F32-W50 HydrophobicContact CE2-CH2 4.46Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 VanDerWaalsContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.01Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.93Å; W50-Q53 WeakPolarHBondContact O-CG 3.39Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.84Å; W50-Y170 HydrophobicContact CZ3-CD1 3.84Å; W50-Y170 HydrophobicContact CZ3-CD2 4.48Å; W50-Y170 AromaticContact CZ3-CG 3.72Å; W50-Y170 HydrophobicContact CZ3-CG 3.72Å; W50-N173 HydrophobicContact CB-CB 4.44Å; W50-N173 HydrophobicContact CE3-CB 4.43Å; W50-G174 VanDerWaalsContact CG-CA 3.49Å; W50-L178 HydrophobicContact CH2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å
51I97.6Very high97.6Very high0 Ų066.7 Ų66.70%034%0.338CS..G310 helixtrans-87.2-18.9173.7-160.970.7000111.3F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.16Å; F32-I51 WeakPolarHBondContact O-CG2 3.16Å; V33-I51 HydrophobicContact CG1-CG1 4.19Å; V33-I51 HydrophobicContact CG1-CG2 4.46Å; P46-I51 HydrophobicContact CB-CG2 3.51Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 3.46Å; P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.41Å; I51-Q53 PolarHBondContact O-N 3.38Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.34Å; I51-Y58 HydrophobicContact CD1-CE1 4.35Å; I51-Y58 HydrophobicContact CG1-CE1 4.28Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.72Å; I51-W59 HydrophobicContact CG2-CZ2 4.05Å; I51-W59 WeakPolarHBondContact O-CZ2 3.12Å; I51-Y170 HydrophobicContact CD1-CD1 3.65Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å
52E96.4Very high97.6Very high128 Ų12863.9 Ų63.960%0.59832%0.316SS*.THydrogen-bonded Turntrans-63.6-19.2-177.8-63.4-178.2-169.900113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P49-E52 WeakPolarHBondContact O-CB 3.5Å; P49-E52 PolarHBondContact O-N 3.37Å; E52-E54 PolarHBondContact O-N 3.45Å
53Q95.7Very high97.7Very high116 Ų11662.6 Ų62.654%0.54231%0.307SS..THydrogen-bonded Turntrans-73.7-12.7174.970.9-175.845.200113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.39Å; I51-Q53 PolarHBondContact O-N 3.38Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; Q53-N173 PolarHBondContact NE2-ND2 3.06Å; Q53-N173 PolarHBondContact NE2-OD1 2.63Å
54E97.4Very high97.7Very high13 Ų1361.4 Ų61.46%0.06131%0.308CS..SBendtrans-66.4139.2174.4-65.3-59.4159.400110.8I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.34Å; E52-E54 PolarHBondContact O-N 3.45Å; E54-Y58 HydrophobicContact CB-CD1 3.59Å; E54-Y58 HydrophobicContact CB-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.06Å; E54-Y58 HydrophobicContact CG-CE1 4.29Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 3Å; E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 3.55Å; E54-R169 PolarHBondContact OE1-NE 3.17Å; E54-R169 IonicContact OE1-NH2 2.65Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.42Å; E54-R169 IonicContact OE2-NE 2.92Å; E54-R169 PolarHBondContact OE2-NE 3.25Å; E54-R169 IonicContact OE2-NH2 3.52Å; E54-R169 PolarHBondContact OE2-NH2 3.05Å; E54-N173 PolarHBondContact OE1-ND2 3.23Å
55G97.1Very high97.7Very high29 Ų2964.8 Ų64.830%0.29933%0.325SS..  trans-69.8166-175.700000113.7E57 Y58 W59G55-E57 PolarHBondContact O-N 2.89Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.17Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 PolarHBondContact O-N 3.02Å
56P97.5Very high97.7Very high84 Ų8462.5 Ų62.555%0.54532%0.316SS..Hα-helixtrans-57.3-32.2179.423.7-32.7000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.91Å; P56-W59 PolarHBondContact O-N 3.04Å; P56-D60 WeakPolarHBondContact O-CB 3.03Å; P56-D60 PolarHBondContact O-N 3.43Å
57E98Very high97.7Very high142 Ų14264.2 Ų64.266%0.66432%0.318SS*.Hα-helixtrans-63.3-34.2178.8-60.878.4-172.200112.6G55 R61G55-E57 PolarHBondContact O-N 2.89Å; E57-R61 VanDerWaalsContact O-CB 3.29Å; E57-R61 WeakPolarHBondContact O-CB 3.08Å; E57-R61 PolarHBondContact O-N 3.2Å; E57-R61 VanDerWaalsContact O-N 3.09Å
58Y97.9Very high97.7Very high11 Ų1161.4 Ų61.44%0.04332%0.319CS..Hα-helixtrans-64.3-53.1173.7169.6-93.1000109.8I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.35Å; I51-Y58 HydrophobicContact CG1-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CD1 3.59Å; E54-Y58 HydrophobicContact CB-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.06Å; E54-Y58 HydrophobicContact CG-CE1 4.29Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.17Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.91Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.87Å; Y58-R61 PolarHBondContact O-N 2.77Å; Y58-R61 VanDerWaalsContact O-N 3.17Å; Y58-E62 HydrophobicContact CD1-CG 4.29Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 3.93Å; Y58-E62 HydrophobicContact CE2-CG 3.71Å; Y58-E62 HydrophobicContact CG-CG 4.36Å; Y58-E62 WeakPolarHBondContact O-CG 3.39Å; Y58-E62 PolarHBondContact O-N 3.09Å; Y58-W166 AromaticContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CZ2 4.28Å; Y58-W166 AromaticContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CE3 4.35Å; Y58-W166 AromaticContact CE2-CH2 3.96Å; Y58-W166 HydrophobicContact CE2-CH2 3.96Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 2.87Å
59W98.4Very high97.7Very high39 Ų3963.3 Ų63.315%0.14833%0.327CS..Hα-helixtrans-62-39.6-177.7-64111.3000113.1V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å; E44-W59 HydrophobicContact CB-CE3 4.13Å; E44-W59 HydrophobicContact CB-CZ3 4.38Å; E44-W59 HydrophobicContact CG-CE3 4.24Å; E44-W59 HydrophobicContact CG-CZ3 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.69Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å; I51-W59 HydrophobicContact CB-CH2 4.41Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.72Å; I51-W59 HydrophobicContact CG2-CZ2 4.05Å; I51-W59 WeakPolarHBondContact O-CZ2 3.12Å; E54-W59 PolarHBondContact O-NE1 3Å; G55-W59 PolarHBondContact O-N 3.02Å; P56-W59 PolarHBondContact O-N 3.04Å; W59-T63 WeakPolarHBondContact O-CB 3.48Å; W59-T63 PolarHBondContact O-N 3.24Å; W59-T63 PolarHBondContact O-OG1 2.04Å
60D98.4Very high97.8Very high110 Ų11059.2 Ų59.259%0.58830%0.302SS*.Hα-helixtrans-64.4-45.7175.5-77.9-19.8000110.9P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.03Å; P56-D60 PolarHBondContact O-N 3.43Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.87Å; D60-T63 PolarHBondContact O-N 2.82Å; D60-Q64 WeakPolarHBondContact O-CG 3.38Å; D60-Q64 PolarHBondContact O-N 3.33Å
61R98.1Very high97.9Very high109 Ų10963.3 Ų63.341%0.41132%0.322SS..Hα-helixtrans-62.9-51.2178.7-173.2-173.768.8-165.3-1.8111.9E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.29Å; E57-R61 WeakPolarHBondContact O-CB 3.08Å; E57-R61 PolarHBondContact O-N 3.2Å; E57-R61 VanDerWaalsContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 2.77Å; Y58-R61 VanDerWaalsContact O-N 3.17Å; R61-T63 VanDerWaalsContact C-N 3.27Å; R61-T63 PolarHBondContact O-N 2.84Å; R61-Q64 PolarHBondContact O-N 3.43Å; R61-Q64 VanDerWaalsContact O-N 3.09Å; R61-I65 HydrophobicContact CG-CD1 4.06Å; R61-I65 WeakPolarHBondContact O-CG1 3.41Å; R61-I65 PolarHBondContact O-N 3Å
62E98.3Very high97.9Very high25 Ų2566.5 Ų66.512%0.11734%0.341CS..Hα-helixtrans-62-37.9179.9-62.3-45.1123.600111.2E44 Y58 Q64 I65 C66E44-E62 HydrophobicContact CB-CB 4.03Å; E44-E62 HydrophobicContact CG-CB 3.99Å; Y58-E62 HydrophobicContact CD1-CG 4.29Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 3.93Å; Y58-E62 HydrophobicContact CE2-CG 3.71Å; Y58-E62 HydrophobicContact CG-CG 4.36Å; Y58-E62 WeakPolarHBondContact O-CG 3.39Å; Y58-E62 PolarHBondContact O-N 3.09Å; E62-Q64 PolarHBondContact O-N 2.73Å; E62-I65 PolarHBondContact O-N 3.13Å; E62-C66 PolarHBondContact O-N 2.63Å; E62-C66 PolarHBondContact O-SG 3.18Å
63T98.6Very high98Very high10 Ų1060.5 Ų60.56%0.06131%0.313CS..Hα-helixtrans-61.1-42.7173.5-65.70000112.2F35 R43 E44 W59 D60 R61 C66 K67F35-T63 HydrophobicContact CE2-CG2 4.47Å; R43-T63 HydrophobicContact CB-CG2 4.22Å; E44-T63 PolarHBondContact N-OG1 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.48Å; W59-T63 PolarHBondContact O-N 3.24Å; W59-T63 PolarHBondContact O-OG1 2.04Å; D60-T63 PolarHBondContact O-N 2.82Å; R61-T63 VanDerWaalsContact C-N 3.27Å; R61-T63 PolarHBondContact O-N 2.84Å; T63-C66 PolarHBondContact O-N 3.05Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 2.9Å
64Q98.5Very high98Very high118 Ų11857.9 Ų57.955%0.55130%0.299SS*.Hα-helixtrans-67.6-39.6177.7-68.1-54.8-38.500112D60 R61 E62 C66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.38Å; D60-Q64 PolarHBondContact O-N 3.33Å; R61-Q64 PolarHBondContact O-N 3.43Å; R61-Q64 VanDerWaalsContact O-N 3.09Å; E62-Q64 PolarHBondContact O-N 2.73Å; Q64-C66 VanDerWaalsContact C-N 3.33Å; Q64-C66 PolarHBondContact O-N 3.01Å; Q64-K67 PolarHBondContact O-N 2.88Å; Q64-A68 WeakPolarHBondContact O-CB 3.48Å; Q64-A68 PolarHBondContact O-N 2.86Å
65I97.8Very high98.1Very high80 Ų8063.1 Ų63.141%0.4132%0.323SS..Hα-helixtrans-58.8-46.8175.1-69.2167.7000110.1R61 E62 K67 A68 K69R61-I65 HydrophobicContact CG-CD1 4.06Å; R61-I65 WeakPolarHBondContact O-CG1 3.41Å; R61-I65 PolarHBondContact O-N 3Å; E62-I65 PolarHBondContact O-N 3.13Å; I65-K67 PolarHBondContact O-N 2.77Å; I65-A68 PolarHBondContact O-N 2.88Å; I65-K69 WeakPolarHBondContact O-CB 3.31Å; I65-K69 PolarHBondContact O-N 3.32Å
66C98.4Very high98.1Very high8 Ų864.8 Ų64.85%0.05433%0.325CS..Hα-helixtrans-62.6-41.1177.9-68.70000112.8F21 T23 F35 E44 E62 T63 Q64 K69 A70F21-C66 HydrophobicContact CE1-CB 4.11Å; T23-C66 HydrophobicContact CG2-CB 4.48Å; T23-C66 VanDerWaalsContact CG2-SG 3.5Å; F35-C66 HydrophobicContact CB-CB 4.24Å; F35-C66 HydrophobicContact CD1-CB 3.95Å; F35-C66 HydrophobicContact CD2-CB 3.58Å; F35-C66 HydrophobicContact CE1-CB 4.2Å; F35-C66 HydrophobicContact CE2-CB 3.85Å; F35-C66 HydrophobicContact CG-CB 3.67Å; F35-C66 HydrophobicContact CZ-CB 4.16Å; E44-C66 PolarHBondContact OE2-SG 3.41Å; E62-C66 PolarHBondContact O-N 2.63Å; E62-C66 PolarHBondContact O-SG 3.18Å; T63-C66 PolarHBondContact O-N 3.05Å; Q64-C66 VanDerWaalsContact C-N 3.33Å; Q64-C66 PolarHBondContact O-N 3.01Å; C66-K69 PolarHBondContact O-N 3.12Å; C66-A70 WeakPolarHBondContact O-CB 3.47Å; C66-A70 PolarHBondContact O-N 3Å
67K98.3Very high98.2Very high85 Ų8561 Ų6137%0.3730%0.3SS..Hα-helixtrans-65.1-40.4175.8-73.9175.6-179.5174.60112.3F35 P42 T63 Q64 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.16Å; F35-K67 HydrophobicContact CZ-CG 4.05Å; P42-K67 VanDerWaalsContact O-CE 3.25Å; P42-K67 WeakPolarHBondContact O-CE 3.09Å; P42-K67 PolarHBondContact O-NZ 3.04Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 2.9Å; Q64-K67 PolarHBondContact O-N 2.88Å; I65-K67 PolarHBondContact O-N 2.77Å; K67-Q71 PolarHBondContact O-N 3Å
68A98.4Very high98.1Very high57 Ų5760.2 Ų60.247%0.47129%0.291SS..Hα-helixtrans-64-47.4175.200000110.8Q64 I65 A70 Q71 T72Q64-A68 WeakPolarHBondContact O-CB 3.48Å; Q64-A68 PolarHBondContact O-N 2.86Å; I65-A68 PolarHBondContact O-N 2.88Å; A68-A70 VanDerWaalsContact C-N 3.32Å; A68-A70 PolarHBondContact O-N 2.96Å; A68-Q71 PolarHBondContact O-N 3.38Å; A68-T72 PolarHBondContact O-N 2.74Å; A68-T72 PolarHBondContact O-OG1 3.04Å
69K98.1Very high98.1Very high45 Ų4561 Ų6120%0.19630%0.297CS..Hα-helixtrans-61.1-39.2178-171.858.6161.672.70112.6F21 I65 C66 Q71 T72 D73F21-K69 HydrophobicContact CE2-CB 4.23Å; F21-K69 HydrophobicContact CE2-CG 3.67Å; F21-K69 HydrophobicContact CZ-CB 3.95Å; F21-K69 HydrophobicContact CZ-CG 3.73Å; I65-K69 WeakPolarHBondContact O-CB 3.31Å; I65-K69 PolarHBondContact O-N 3.32Å; C66-K69 PolarHBondContact O-N 3.12Å; K69-Q71 VanDerWaalsContact C-N 3.26Å; K69-Q71 PolarHBondContact O-N 3.3Å; K69-T72 PolarHBondContact O-N 3.06Å; K69-D73 VanDerWaalsContact NZ-CG 3.26Å; K69-D73 IonicContact NZ-OD1 3.94Å; K69-D73 PolarHBondContact NZ-OD1 2.75Å; K69-D73 IonicContact NZ-OD2 3.19Å; K69-D73 PolarHBondContact NZ-OD2 2.68Å; K69-D73 PolarHBondContact O-N 2.83Å
70A98.2Very high98.1Very high18 Ų1859.5 Ų59.515%0.14929%0.292CS..Hα-helixtrans-59.9-35.5174.600000112.7F21 C66 A68 R74F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 3.91Å; F21-A70 HydrophobicContact CD2-CB 4.3Å; F21-A70 HydrophobicContact CG-CB 3.68Å; C66-A70 WeakPolarHBondContact O-CB 3.47Å; C66-A70 PolarHBondContact O-N 3Å; A68-A70 VanDerWaalsContact C-N 3.32Å; A68-A70 PolarHBondContact O-N 2.96Å; A70-R74 WeakPolarHBondContact O-CB 3.4Å; A70-R74 PolarHBondContact O-N 3.35Å
71Q98Very high98.1Very high103 Ų10355.7 Ų55.748%0.48127%0.271SS..Hα-helixtrans-73-42.5174.1-64.1-53.9-45.800112K67 A68 K69 D73 R74 E75K67-Q71 PolarHBondContact O-N 3Å; A68-Q71 PolarHBondContact O-N 3.38Å; K69-Q71 VanDerWaalsContact C-N 3.26Å; K69-Q71 PolarHBondContact O-N 3.3Å; Q71-D73 VanDerWaalsContact C-N 3.35Å; Q71-D73 PolarHBondContact O-N 2.99Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 2.95Å; Q71-E75 PolarHBondContact O-N 3.18Å
72T98Very high98Very high67 Ų6758.5 Ų58.541%0.41128%0.282SS..Hα-helixtrans-57.4-48.4174.6-58.70000111.1A68 K69 R74 E75 D76A68-T72 PolarHBondContact O-N 2.74Å; A68-T72 PolarHBondContact O-OG1 3.04Å; K69-T72 PolarHBondContact O-N 3.06Å; T72-R74 VanDerWaalsContact C-N 3.27Å; T72-R74 PolarHBondContact O-N 3.22Å; T72-E75 WeakPolarHBondContact O-CB 3.43Å; T72-E75 PolarHBondContact O-N 3.39Å; T72-D76 PolarHBondContact O-N 2.65Å
73D97.8Very high98Very high1 Ų159.6 Ų59.61%0.00529%0.286CS..Hα-helixtrans-64.8-32-178.9-75.76000113S10 F21 K69 Q71 E75 D76 L77 L94S10-D73 WeakPolarHBondContact OG-CB 3.31Å; S10-D73 VanDerWaalsContact OG-CG 3.3Å; S10-D73 PolarHBondContact OG-OD2 3.18Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.41Å; K69-D73 VanDerWaalsContact NZ-CG 3.26Å; K69-D73 IonicContact NZ-OD1 3.94Å; K69-D73 PolarHBondContact NZ-OD1 2.75Å; K69-D73 IonicContact NZ-OD2 3.19Å; K69-D73 PolarHBondContact NZ-OD2 2.68Å; K69-D73 PolarHBondContact O-N 2.83Å; Q71-D73 VanDerWaalsContact C-N 3.35Å; Q71-D73 PolarHBondContact O-N 2.99Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-D76 PolarHBondContact O-N 3.2Å; D73-L77 WeakPolarHBondContact O-CB 3.37Å; D73-L77 VanDerWaalsContact O-CG 3.25Å; D73-L77 WeakPolarHBondContact O-CG 3.18Å; D73-L77 PolarHBondContact O-N 2.85Å; D73-L94 HydrophobicContact CB-CD2 4.28Å
74R97.7Very high98Very high62 Ų6262.1 Ų62.123%0.23429%0.294CS..Hα-helixtrans-62.4-41.7173175.7-169.7-178.7-166.52.5111.3E18 P19 A70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NE 3.31Å; E18-R74 IonicContact OE1-CZ 3.6Å; E18-R74 IonicContact OE1-NE 2.75Å; E18-R74 IonicContact OE1-NH1 2.82Å; E18-R74 IonicContact OE1-NH2 3.61Å; E18-R74 PolarHBondContact OE1-NH2 3.06Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.63Å; E18-R74 IonicContact OE2-NE 2.74Å; E18-R74 PolarHBondContact OE2-NE 3.47Å; E18-R74 IonicContact OE2-NH2 3.18Å; E18-R74 PolarHBondContact OE2-NH2 3.49Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.22Å; A70-R74 WeakPolarHBondContact O-CB 3.4Å; A70-R74 PolarHBondContact O-N 3.35Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 2.95Å; T72-R74 VanDerWaalsContact C-N 3.27Å; T72-R74 PolarHBondContact O-N 3.22Å; R74-R78 WeakPolarHBondContact O-CG 3.24Å; R74-R78 PolarHBondContact O-N 3.3Å
75E97.9Very high97.9Very high122 Ų12263.8 Ų63.857%0.5731%0.307SS*.Hα-helixtrans-71.9-38176.3-66.3-175.9175.500112Q71 T72 D73 R78 T79Q71-E75 PolarHBondContact O-N 3.18Å; T72-E75 WeakPolarHBondContact O-CB 3.43Å; T72-E75 PolarHBondContact O-N 3.39Å; D73-E75 VanDerWaalsContact C-N 3.32Å; E75-R78 WeakPolarHBondContact O-CB 3.25Å; E75-R78 PolarHBondContact O-N 2.94Å; E75-T79 PolarHBondContact O-N 3.11Å; E75-T79 PolarHBondContact O-OG1 3.18Å; E75-T79 VanDerWaalsContact O-OG1 3.11Å
76D98.1Very high97.9Very high64 Ų6463 Ų6334%0.34230%0.301SS..Hα-helixtrans-65-42.9176.9-71.9-24.5000111.4T72 D73 R78 T79 L80 L94T72-D76 PolarHBondContact O-N 2.65Å; D73-D76 PolarHBondContact O-N 3.2Å; D76-R78 VanDerWaalsContact C-N 3.29Å; D76-R78 PolarHBondContact O-N 2.87Å; D76-T79 CarbonylContact O-C 3.52Å; D76-T79 WeakPolarHBondContact O-CA 3.38Å; D76-T79 WeakPolarHBondContact O-CB 3.32Å; D76-T79 PolarHBondContact O-N 2.93Å; D76-L80 WeakPolarHBondContact O-CB 3.49Å; D76-L80 VanDerWaalsContact O-CG 3.29Å; D76-L80 WeakPolarHBondContact O-CG 3.41Å; D76-L80 PolarHBondContact O-N 3.06Å; D76-L94 HydrophobicContact CB-CD2 3.76Å
77L98.3Very high97.7Very high6 Ų666.3 Ų66.33%0.03133%0.325CS..Hα-helixtrans-56.1-42.4173.1-78.5167.1000111.9P19 D73 T79 L80 L81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.75Å; D73-L77 WeakPolarHBondContact O-CB 3.37Å; D73-L77 VanDerWaalsContact O-CG 3.25Å; D73-L77 WeakPolarHBondContact O-CG 3.18Å; D73-L77 PolarHBondContact O-N 2.85Å; L77-T79 VanDerWaalsContact C-N 3.32Å; L77-T79 PolarHBondContact O-N 2.85Å; L77-L80 PolarHBondContact O-N 3.41Å; L77-L81 WeakPolarHBondContact O-CG 3.36Å; L77-L81 PolarHBondContact O-N 2.86Å; L77-H92 HydrophobicContact CD2-CB 4.3Å; L77-L94 HydrophobicContact CD2-CB 3.82Å; L77-L94 HydrophobicContact CG-CB 4.21Å; L77-Y117 HydrophobicContact CD2-CE2 4.08Å
78R97.1Very high97.4Very high124 Ų12470.1 Ų70.147%0.46834%0.344SS..Hα-helixtrans-66.9-33.7175.1-69172.5177.4160.50.3112.4R74 E75 D76 R82R74-R78 WeakPolarHBondContact O-CG 3.24Å; R74-R78 PolarHBondContact O-N 3.3Å; E75-R78 WeakPolarHBondContact O-CB 3.25Å; E75-R78 PolarHBondContact O-N 2.94Å; D76-R78 VanDerWaalsContact C-N 3.29Å; D76-R78 PolarHBondContact O-N 2.87Å; R78-R82 PolarHBondContact O-NE 2.85Å
79T98Very high97.2Very high29 Ų2971.3 Ų71.318%0.17835%0.354CS..Hα-helixtrans-71.5-42.7177.1-64.30000111.4E75 D76 L77 R82 Y83E75-T79 PolarHBondContact O-N 3.11Å; E75-T79 PolarHBondContact O-OG1 3.18Å; E75-T79 VanDerWaalsContact O-OG1 3.11Å; D76-T79 CarbonylContact O-C 3.52Å; D76-T79 WeakPolarHBondContact O-CA 3.38Å; D76-T79 WeakPolarHBondContact O-CB 3.32Å; D76-T79 PolarHBondContact O-N 2.93Å; L77-T79 VanDerWaalsContact C-N 3.32Å; L77-T79 PolarHBondContact O-N 2.85Å; T79-R82 WeakPolarHBondContact O-CB 3.49Å; T79-R82 PolarHBondContact O-N 2.83Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 2.85Å; T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.39Å; T79-Y83 HydrophobicContact CG2-CE1 3.7Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 3.33Å
80L98.3Very high97Very high7 Ų770.4 Ų70.44%0.03736%0.357CS..Hα-helixtrans-63.5-42.6177.6-69.2163.6000111.4D76 L77 R82 Y83 Y84 L94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.49Å; D76-L80 VanDerWaalsContact O-CG 3.29Å; D76-L80 WeakPolarHBondContact O-CG 3.41Å; D76-L80 PolarHBondContact O-N 3.06Å; L77-L80 PolarHBondContact O-N 3.41Å; L80-R82 PolarHBondContact O-N 3.46Å; L80-Y83 PolarHBondContact O-N 2.83Å; L80-Y84 HydrophobicContact CB-CD2 4.49Å; L80-Y84 HydrophobicContact CD2-CE2 3.99Å; L80-Y84 VanDerWaalsContact O-CD2 3.29Å; L80-Y84 WeakPolarHBondContact O-CD2 3.05Å; L80-Y84 PolarHBondContact O-N 2.83Å; L80-L94 HydrophobicContact CD1-CD1 3.89Å; L80-L94 HydrophobicContact CD1-CD2 4.29Å; L80-Y117 HydrophobicContact CB-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD2 4.25Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CD2 3.58Å; L80-Y117 HydrophobicContact CD1-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CD2-CG 4.49Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.29Å; L80-Y122 HydrophobicContact CD2-CE1 3.98Å; L80-Y122 HydrophobicContact CD2-CE2 3.67Å; L80-Y122 VanDerWaalsContact CD2-CZ 3.5Å
81L97.6Very high97Very high29 Ų2973.2 Ų73.215%0.15238%0.376CS..Hα-helixtrans-50.3-43.6171.8-77.8175.3000112.1L77 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.36Å; L77-L81 PolarHBondContact O-N 2.86Å; L81-N85 PolarHBondContact O-N 3.2Å; L81-N85 VanDerWaalsContact O-N 3.08Å; L81-Q86 HydrophobicContact CD2-CB 3.66Å; L81-Q86 PolarHBondContact O-N 3.15Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.32Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.4Å
82R97.6Very high97Very high168 Ų16869 Ų6963%0.63436%0.356SS*.Hα-helixtrans-70.9-42.9178.3-66.9179.9-67.9-176.40.6112.3R78 T79 L80 Y84 N85R78-R82 PolarHBondContact O-NE 2.85Å; T79-R82 WeakPolarHBondContact O-CB 3.49Å; T79-R82 PolarHBondContact O-N 2.83Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 2.85Å; L80-R82 PolarHBondContact O-N 3.46Å; R82-Y84 VanDerWaalsContact C-N 3.26Å; R82-Y84 PolarHBondContact O-N 2.87Å; R82-N85 PolarHBondContact O-N 3.4Å
83Y98.1Very high97Very high49 Ų4967.7 Ų67.719%0.19235%0.348CS..Hα-helixtrans-61.4-37.1179.3-72.2-2000112.3T79 L80 Y122 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.39Å; T79-Y83 HydrophobicContact CG2-CE1 3.7Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 3.33Å; L80-Y83 PolarHBondContact O-N 2.83Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.41Å; Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CE1-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.06Å; Y83-I141 HydrophobicContact CE2-CB 4.13Å; Y83-I141 HydrophobicContact CE2-CG2 4.11Å; Y83-I141 HydrophobicContact CG-CD1 4.4Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.32Å; Y83-K145 PolarHBondContact OH-NZ 3.42Å
84Y98Very high97.1Very high63 Ų6368 Ų6825%0.24735%0.349CS..THydrogen-bonded Turntrans-94.93.5-179.6-68.6-73.9000114.2L80 R82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CB-CD2 4.49Å; L80-Y84 HydrophobicContact CD2-CE2 3.99Å; L80-Y84 VanDerWaalsContact O-CD2 3.29Å; L80-Y84 WeakPolarHBondContact O-CD2 3.05Å; L80-Y84 PolarHBondContact O-N 2.83Å; R82-Y84 VanDerWaalsContact C-N 3.26Å; R82-Y84 PolarHBondContact O-N 2.87Å; Y84-Q86 PolarHBondContact O-N 2.91Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Y84-Y122 HydrophobicContact CE2-CD2 4.44Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.4Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.29Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.31Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; Y84-D136 VanDerWaalsContact OH-OD2 3.04Å; Y84-A138 HydrophobicContact CD1-CB 4.21Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å
85N97.3Very high97.1Very high152 Ų15268.7 Ų68.781%0.81336%0.355SS*.THydrogen-bonded Turntrans51.640.4-175.6-56.7-66.5000113.1L81 R82L81-N85 PolarHBondContact O-N 3.2Å; L81-N85 VanDerWaalsContact O-N 3.08Å; R82-N85 PolarHBondContact O-N 3.4Å
86Q97.1Very high97.1Very high63 Ų6363.1 Ų63.129%0.29433%0.33SS..  trans-89.6156-177.9-71.8167.3-35.400112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.66Å; L81-Q86 PolarHBondContact O-N 3.15Å; Y84-Q86 PolarHBondContact O-N 2.91Å; Q86-H92 PolarHBondContact NE2-CE1 3.03Å; Q86-H92 PolarHBondContact OE1-CE1 3.05Å; Q86-Y117 PolarHBondContact OE1-OH 2.85Å
87S94.6Very high97.2Very high78 Ų7861.2 Ų61.255%0.54532%0.319SS..  trans-76.9142.4178167.90000112A89 G90S87-A89 PolarHBondContact O-N 2.77Å; S87-A89 WeakPolarHBondContact OG-CB 3.27Å; S87-A89 PolarHBondContact OG-N 3.5Å; S87-A89 VanDerWaalsContact OG-N 3.08Å; S87-G90 PolarHBondContact O-N 2.84Å
88E92.3Very high97.2Very high166 Ų16662.8 Ų62.878%0.77633%0.325SS*.THydrogen-bonded Turntrans-66.6-12.5172.8-62.3-172.1171.300113.7P14 G90P14-E88 WeakPolarHBondContact CB-O 3.45Å; P14-E88 WeakPolarHBondContact CG-O 3.42Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A93.2Very high97.3Very high82 Ų8256.9 Ų56.968%0.67830%0.302SS*.THydrogen-bonded Turntrans-78.5-16.2176.700000113S87S87-A89 PolarHBondContact O-N 2.77Å; S87-A89 WeakPolarHBondContact OG-CB 3.27Å; S87-A89 PolarHBondContact OG-N 3.5Å; S87-A89 VanDerWaalsContact OG-N 3.08Å
90G93.9Very high97.3Very high26 Ų2655.5 Ų55.527%0.26829%0.294SS..SBendtrans-78.7140.9179.600000112.9P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.14Å; S87-G90 PolarHBondContact O-N 2.84Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.81Å
91S97.4Very high97.3Very high76 Ų7656.7 Ų56.753%0.53130%0.3SS..  trans-85.2131.4165.7-178.80000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.39Å; S12-S91 PolarHBondContact O-OG 2.82Å
92H98.4Very high97.4Very high16 Ų1655.4 Ų55.47%0.07429%0.294CS..  trans-131.3150.7-175-65.5-79.3000110.5V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.26Å; S12-H92 PolarHBondContact N-O 3.05Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 2.7Å; L77-H92 HydrophobicContact CD2-CB 4.3Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.32Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.4Å; Q86-H92 PolarHBondContact NE2-CE1 3.03Å; Q86-H92 PolarHBondContact OE1-CE1 3.05Å; G90-H92 PolarHBondContact O-CD2 2.81Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.46Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.42Å; H92-D118 WeakPolarHBondContact CA-OD1 3.29Å; H92-D118 WeakPolarHBondContact CB-OD1 3.37Å; H92-D118 IonicContact CE1-OD2 3.25Å; H92-D118 IonicContact CG-OD1 2.62Å; H92-D118 IonicContact CG-OD2 4Å; H92-D118 IonicContact ND1-OD1 2.54Å; H92-D118 PolarHBondContact ND1-OD1 3.45Å; H92-D118 IonicContact ND1-OD2 2.87Å; H92-D118 PolarHBondContact ND1-OD2 2.63Å
93T98.7Very high97.3Very high38 Ų3847.6 Ų47.623%0.23327%0.266CS..EExtended strand (participates in β ladder)trans-122.2125.9-177.8-54.40000110.7T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.96Å; S10-T93 CarbonylContact O-C 3.48Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å; T93-Q95 HydrophobicContact CG2-CG 3.82Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 WeakPolarHBondContact O-CD2 3.25Å; T93-D118 PolarHBondContact N-OD1 2.82Å; T93-D118 PolarHBondContact O-N 3.5Å
94L98.8Very high97.2Very high7 Ų751 Ų514%0.03729%0.294CS..EExtended strand (participates in β ladder)trans-106.8130.6168175.461.6000108.3S10 D73 D76 L77 L80S10-L94 PolarHBondContact N-O 2.84Å; S10-L94 PolarHBondContact O-N 3.42Å; D73-L94 HydrophobicContact CB-CD2 4.28Å; D76-L94 HydrophobicContact CB-CD2 3.76Å; L77-L94 HydrophobicContact CD2-CB 3.82Å; L77-L94 HydrophobicContact CG-CB 4.21Å; L80-L94 HydrophobicContact CD1-CD1 3.89Å; L80-L94 HydrophobicContact CD1-CD2 4.29Å
95Q98.8Very high97Very high77 Ų7752.2 Ų52.236%0.3630%0.304SS..EExtended strand (participates in β ladder)trans-126144.6177.1-56.8-179.9-92.100109.5H8 T9 T93 D115 A116H8-Q95 VanDerWaalsContact O-CA 3.28Å; H8-Q95 WeakPolarHBondContact O-CA 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.29Å; T93-Q95 HydrophobicContact CG2-CG 3.82Å; Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 VanDerWaalsContact O-CA 3.26Å; Q95-D115 WeakPolarHBondContact O-CA 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 2.9Å; Q95-A116 PolarHBondContact O-N 3.39Å
96N98.4Very high96.9Very high6 Ų645.6 Ų45.63%0.03227%0.272CS..EExtended strand (participates in β ladder)trans-134.9130.6174.2172.1-114.2000109F7 H8 Y98 H113 Q114 D115F7-N96 WeakPolarHBondContact CA-O 3.18Å; H8-N96 HydrophobicContact CB-CB 4.08Å; H8-N96 PolarHBondContact N-O 2.85Å; H8-N96 PolarHBondContact O-N 2.85Å; N96-Y98 WeakPolarHBondContact OD1-CD1 3.36Å; N96-H113 PolarHBondContact ND2-CE1 3.3Å; N96-H113 PolarHBondContact ND2-NE2 3.23Å; N96-Q114 CarbonylContact C-O 3.56Å; N96-Q114 WeakPolarHBondContact CA-O 3.25Å; N96-Q114 PolarHBondContact ND2-O 2.96Å; N96-D115 WeakPolarHBondContact CB-OD1 3.17Å; N96-D115 VanDerWaalsContact CG-OD1 3.28Å; N96-D115 PolarHBondContact ND2-OD1 2.8Å
97M98.6Very high96.9Very high24 Ų2450.5 Ų50.512%0.11829%0.288CS..EExtended strand (participates in β ladder)trans-119.9126.9171.8-175.6-78-63.400108.9R5 Y6 F7 Y112 H113 Q114R5-M97 PolarHBondContact NH1-SD 2.63Å; R5-M97 VanDerWaalsContact NH1-SD 3.44Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; F7-M97 HydrophobicContact CD1-CB 4.05Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.21Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CZ-CG 4.05Å; M97-Y112 HydrophobicContact CE-CD1 4.11Å; M97-Y112 HydrophobicContact CE-CG 4.32Å; M97-H113 CarbonylContact O-C 3.57Å; M97-H113 WeakPolarHBondContact O-CA 3.18Å; M97-Q114 HydrophobicContact CE-CB 4.47Å; M97-Q114 HydrophobicContact CE-CG 4.28Å; M97-Q114 VanDerWaalsContact CE-OE1 3.25Å; M97-Q114 PolarHBondContact N-O 2.73Å; M97-Q114 PolarHBondContact O-N 3.16Å
98Y98.7Very high97Very high38 Ų3849.1 Ų49.115%0.14927%0.274CS..EExtended strand (participates in β ladder)trans-145.4161176.269.6-77.9000110.9R5 Y6 H8 N96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.19Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.41Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.21Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.64Å; Y6-Y98 PolarHBondContact O-N 2.88Å; H8-Y98 AromaticContact CE1-CE1 3.28Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.43Å; H8-Y98 AromaticContact CE1-CZ 3.86Å; H8-Y98 AromaticContact ND1-CE1 3.78Å; H8-Y98 AromaticContact NE2-CE1 3.61Å; N96-Y98 WeakPolarHBondContact OD1-CD1 3.36Å; Y98-Y112 WeakPolarHBondContact CA-O 3.37Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.39Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.94Å; Y98-Y158 HydrophobicContact CE2-CE1 3.94Å; Y98-Y158 AromaticContact CE2-CZ 4Å
99G98.7Very high97.3Very high0 Ų046.6 Ų46.60%027%0.266CS..EExtended strand (participates in β ladder)trans152.8-169.9179.800000112.9M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.52Å; M4-G99 WeakPolarHBondContact O-CA 3.34Å; G99-G111 CarbonylContact O-C 3.55Å; G99-Y112 PolarHBondContact N-O 2.91Å; G99-Y112 VanDerWaalsContact N-O 3.16Å; G99-Y112 WeakPolarHBondContact O-CD2 3.29Å; G99-Y112 PolarHBondContact O-N 2.95Å; G99-L159 WeakPolarHBondContact O-CD2 3.28Å
100C98.8Very high97.5Very high0 Ų046.1 Ų46.10%025%0.246CC..EExtended strand (participates in β ladder)trans-138.9146.7-172.651.40000111.6S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.2Å; M4-C100 PolarHBondContact N-O 2.89Å; M4-C100 PolarHBondContact O-N 3.44Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.5Å; C100-C163 HydrophobicContact CB-CB 3.97Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 2.88Å; C100-C163 WeakPolarHBondContact SG-CB 3.16Å; C100-C163 PolarHBondContact SG-O 3.35Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.28Å
101D98.7Very high97.8Very high33 Ų3345 Ų4518%0.17624%0.235CC..EExtended strand (participates in β ladder)trans-107.9137.1168.9-57.4-16.9000108.9H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.55Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; S3-D101 VanDerWaalsContact CB-OD1 3.26Å; S3-D101 WeakPolarHBondContact CB-OD1 3.47Å; R5-D101 IonicContact CZ-OD1 3.39Å; R5-D101 IonicContact NE-OD1 3.83Å; R5-D101 IonicContact NH2-OD1 2.77Å; R5-D101 PolarHBondContact NH2-OD1 3.25Å; R5-D101 IonicContact NH2-OD2 3.77Å; R5-D101 PolarHBondContact NH2-OD2 3.09Å; D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.88Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 2.65Å; D101-R110 PolarHBondContact O-N 2.89Å; D101-Y112 HydrophobicContact CB-CE2 4.5Å; D101-Y112 VanDerWaalsContact CG-CE2 3.49Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.45Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.34Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.47Å
102V98.5Very high97.8Very high2 Ų243.1 Ų43.11%0.01222%0.217CC..EExtended strand (participates in β ladder)trans-121.7144.7178.1-60.90000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.57Å; S1-V102 WeakPolarHBondContact CA-O 3.39Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.32Å; H2-V102 PolarHBondContact O-N 2.98Å; V102-R107 CarbonylContact C-O 3.6Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.5Å; V102-R107 WeakPolarHBondContact CB-O 3.12Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; 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 4.24Å
103G97.4Very high97.8Very high4 Ų443.5 Ų43.54%0.04122%0.218CC..  trans-74.9174.9176.700000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 3.43Å; G103-G106 WeakPolarHBondContact O-CA 3.27Å; G103-G106 PolarHBondContact O-N 3.45Å; G103-R107 PolarHBondContact N-O 3.35Å
104P94.9Very high97.8Very high121 Ų12145.4 Ų45.479%0.78623%0.225SC*.THydrogen-bonded Turntrans-59.7-24.8173.3-22.534.1000113.7G106P104-G106 PolarHBondContact O-N 3.36Å
105D94.6Very high97.8Very high87 Ų8746.1 Ų46.147%0.46523%0.229SC..THydrogen-bonded Turntrans-82.33.8173.870.2-17.2000113G103 R107G103-D105 PolarHBondContact O-N 3.43Å; D105-R107 PolarHBondContact O-N 3.17Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.37Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.27Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 WeakPolarHBondContact OD2-CG 3.35Å; D105-R107 IonicContact OD2-CZ 3.96Å; D105-R107 IonicContact OD2-NE 3.47Å; D105-R107 IonicContact OD2-NH1 3.65Å; D105-R107 PolarHBondContact OD2-NH1 3.09Å
106G93.7Very high97.8Very high14 Ų1443.2 Ų43.214%0.14422%0.218CC..SBendtrans732.9-179.100000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.27Å; G103-G106 PolarHBondContact O-N 3.45Å; P104-G106 PolarHBondContact O-N 3.36Å; G106-V164 WeakPolarHBondContact O-CG1 3.42Å; G106-R168 VanDerWaalsContact C-NH2 3.31Å; G106-R168 VanDerWaalsContact O-CZ 3.27Å; G106-R168 PolarHBondContact O-NE 2.99Å; G106-R168 PolarHBondContact O-NH2 2.9Å
107R96.9Very high97.9Very high166 Ų16643.4 Ų43.463%0.62622%0.218SC*.  trans-79150.7178.8-66.1-170.3178.1113.1-7111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.6Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.5Å; V102-R107 WeakPolarHBondContact CB-O 3.12Å; G103-R107 PolarHBondContact N-O 3.35Å; D105-R107 PolarHBondContact O-N 3.17Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.37Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.27Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 WeakPolarHBondContact OD2-CG 3.35Å; D105-R107 IonicContact OD2-CZ 3.96Å; D105-R107 IonicContact OD2-NE 3.47Å; D105-R107 IonicContact OD2-NH1 3.65Å; D105-R107 PolarHBondContact OD2-NH1 3.09Å; R107-L109 PolarHBondContact O-N 3.09Å
108L98.3Very high97.8Very high48 Ų4845.3 Ų45.325%0.25123%0.229SC..EExtended strand (participates in β ladder)trans-57.5125.2173.8-175.269.8000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.08Å; L108-L129 HydrophobicContact CD2-CD1 4.12Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.91Å
109L98.1Very high97.8Very high114 Ų11446.3 Ų46.360%0.59725%0.25SS*.EExtended strand (participates in β ladder)trans-95.4-40.7167.8-67.5177.8000110.8D101 R107D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.88Å; R107-L109 PolarHBondContact O-N 3.09Å
110R98.1Very high97.8Very high71 Ų7153.8 Ų53.827%0.26828%0.283SS..EExtended strand (participates in β ladder)trans-158.6138.9-176.7-175.9169.4178.4118.73112.2C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.5Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 2.65Å; D101-R110 PolarHBondContact O-N 2.89Å; L108-R110 WeakPolarHBondContact CD1-O 3.08Å; R110-Y112 HydrophobicContact CB-CE2 4.02Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.34Å; R110-Y112 HydrophobicContact CG-CD2 4.22Å; R110-Y112 HydrophobicContact CG-CE1 4.2Å; R110-Y112 HydrophobicContact CG-CE2 3.63Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 VanDerWaalsContact CZ-OE1 3.32Å; R110-E127 IonicContact NH1-OE1 3.89Å; R110-E127 PolarHBondContact NH1-OE1 3.04Å; R110-E127 IonicContact NH1-OE2 3.51Å; R110-E127 PolarHBondContact NH1-OE2 3.39Å; R110-E127 IonicContact NH2-OE1 3.62Å; R110-E127 PolarHBondContact NH2-OE1 2.9Å; R110-E127 VanDerWaalsContact NH2-OE1 3.13Å
111G98.6Very high97.8Very high4 Ų460.3 Ų60.34%0.04132%0.318CS..EExtended strand (participates in β ladder)trans-105.1154.4167.300000111.9G99G99-G111 CarbonylContact O-C 3.55Å
112Y98.8Very high97.8Very high35 Ų3559.1 Ų59.114%0.13731%0.311CS..EExtended strand (participates in β ladder)trans-133.8140.9-179.2-58.6-98000110.6R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.46Å; R5-Y112 PolarHBondContact NH2-OH 2.8Å; M97-Y112 HydrophobicContact CE-CD1 4.11Å; M97-Y112 HydrophobicContact CE-CG 4.32Å; Y98-Y112 WeakPolarHBondContact CA-O 3.37Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.39Å; G99-Y112 PolarHBondContact N-O 2.91Å; G99-Y112 VanDerWaalsContact N-O 3.16Å; G99-Y112 WeakPolarHBondContact O-CD2 3.29Å; G99-Y112 PolarHBondContact O-N 2.95Å; D101-Y112 HydrophobicContact CB-CE2 4.5Å; D101-Y112 VanDerWaalsContact CG-CE2 3.49Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.45Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.34Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.47Å; R110-Y112 HydrophobicContact CB-CE2 4.02Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.34Å; R110-Y112 HydrophobicContact CG-CD2 4.22Å; R110-Y112 HydrophobicContact CG-CE1 4.2Å; R110-Y112 HydrophobicContact CG-CE2 3.63Å
113H98.8Very high97.8Very high24 Ų2459.1 Ų59.111%0.11131%0.311CS..EExtended strand (participates in β ladder)trans-154.6113.8163.3-172.595.6000108N96 M97 D115 L125 W146 L155N96-H113 PolarHBondContact ND2-CE1 3.3Å; N96-H113 PolarHBondContact ND2-NE2 3.23Å; M97-H113 CarbonylContact O-C 3.57Å; M97-H113 WeakPolarHBondContact O-CA 3.18Å; H113-D115 IonicContact NE2-OD2 3.07Å; H113-L125 HydrophobicContact CB-CB 3.94Å; H113-L125 HydrophobicContact CB-CD2 4.22Å; H113-L125 PolarHBondContact O-N 2.99Å; H113-W146 AromaticContact NE2-CH2 3.8Å; H113-L155 HydrophobicContact CB-CD1 4.07Å
114Q98.6Very high97.9Very high78 Ų7860 Ų6036%0.36432%0.318SS..EExtended strand (participates in β ladder)trans-142.3126.7-171.9-60.4-179.2-20.600110N96 M97 A124N96-Q114 CarbonylContact C-O 3.56Å; N96-Q114 WeakPolarHBondContact CA-O 3.25Å; N96-Q114 PolarHBondContact ND2-O 2.96Å; M97-Q114 HydrophobicContact CE-CB 4.47Å; M97-Q114 HydrophobicContact CE-CG 4.28Å; M97-Q114 VanDerWaalsContact CE-OE1 3.25Å; M97-Q114 PolarHBondContact N-O 2.73Å; M97-Q114 PolarHBondContact O-N 3.16Å; Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.89Å
115D98.7Very high98.1Very high22 Ų2254.7 Ų54.712%0.11828%0.283CS..EExtended strand (participates in β ladder)trans-106.5144.2174.3-63.7-44.1000111.1Q95 N96 H113 Y122 I123 W146Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 VanDerWaalsContact O-CA 3.26Å; Q95-D115 WeakPolarHBondContact O-CA 3.48Å; N96-D115 WeakPolarHBondContact CB-OD1 3.17Å; N96-D115 VanDerWaalsContact CG-OD1 3.28Å; N96-D115 PolarHBondContact ND2-OD1 2.8Å; H113-D115 IonicContact NE2-OD2 3.07Å; D115-Y122 HydrophobicContact CB-CD1 4.26Å; D115-Y122 WeakPolarHBondContact O-CB 3.23Å; D115-Y122 PolarHBondContact O-N 3.45Å; D115-I123 HydrophobicContact CB-CG2 4.1Å; D115-I123 PolarHBondContact N-O 3.16Å; D115-I123 PolarHBondContact O-N 3.18Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.29Å
116A98.8Very high98.3Very high16 Ų1652.6 Ų52.613%0.13227%0.272CS..EExtended strand (participates in β ladder)trans-129.4144.6171.800000110.6Q95 K120Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 2.9Å; Q95-A116 PolarHBondContact O-N 3.39Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 2.98Å
117Y98.8Very high98.5Very high11 Ų1158.5 Ų58.54%0.04330%0.296CS..EExtended strand (participates in β ladder)trans-125.4127.2177.1-173.7-121.2000110.3L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.08Å; L80-Y117 HydrophobicContact CB-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD2 4.25Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CD2 3.58Å; L80-Y117 HydrophobicContact CD1-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CD2-CG 4.49Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.41Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Q86-Y117 PolarHBondContact OE1-OH 2.85Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.46Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.42Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 WeakPolarHBondContact O-CD2 3.25Å; Y117-G119 PolarHBondContact O-N 3.22Å; Y117-K120 PolarHBondContact N-O 2.83Å; Y117-K120 PolarHBondContact O-N 3.17Å
118D98.4Very high98.5Very high63 Ų6354.5 Ų54.534%0.33729%0.286SS..THydrogen-bonded Turntrans49.339.5-174.7-66.8-23000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.29Å; H92-D118 WeakPolarHBondContact CB-OD1 3.37Å; H92-D118 IonicContact CE1-OD2 3.25Å; H92-D118 IonicContact CG-OD1 2.62Å; H92-D118 IonicContact CG-OD2 4Å; H92-D118 IonicContact ND1-OD1 2.54Å; H92-D118 PolarHBondContact ND1-OD1 3.45Å; H92-D118 IonicContact ND1-OD2 2.87Å; H92-D118 PolarHBondContact ND1-OD2 2.63Å; T93-D118 PolarHBondContact N-OD1 2.82Å; T93-D118 PolarHBondContact O-N 3.5Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.16Å
119G97.7Very high98.5Very high59 Ų5952.7 Ų52.761%0.60828%0.277SS*.THydrogen-bonded Turntrans77.311177.400000115.1Y117Y117-G119 PolarHBondContact O-N 3.22Å
120K98.6Very high98.5Very high158 Ų15850.7 Ų50.769%0.68727%0.272SS*.EExtended strand (participates in β ladder)trans-116.6146.3174.4-62.3-178.6-178177.60110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 2.98Å; Y117-K120 PolarHBondContact N-O 2.83Å; Y117-K120 PolarHBondContact O-N 3.17Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.16Å; K120-Y122 PolarHBondContact O-N 2.9Å
121D98.7Very high98.5Very high136 Ų13649 Ų4973%0.72727%0.272SS*.EExtended strand (participates in β ladder)trans-52.2136173.5-63.7-8.2000110.4A135D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å
122Y98.8Very high98.6Very high8 Ų849.4 Ų49.43%0.03127%0.272CS..EExtended strand (participates in β ladder)trans-112.9-65.7177.4-178.8-114.6000110.3L80 Y83 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.29Å; L80-Y122 HydrophobicContact CD2-CE1 3.98Å; L80-Y122 HydrophobicContact CD2-CE2 3.67Å; L80-Y122 VanDerWaalsContact CD2-CZ 3.5Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.41Å; Y84-Y122 HydrophobicContact CE2-CD2 4.44Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.4Å; D115-Y122 HydrophobicContact CB-CD1 4.26Å; D115-Y122 WeakPolarHBondContact O-CB 3.23Å; D115-Y122 PolarHBondContact O-N 3.45Å; K120-Y122 PolarHBondContact O-N 2.9Å; Y122-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 PolarHBondContact O-N 2.8Å; Y122-A138 HydrophobicContact CE2-CB 4.44Å; Y122-A138 PolarHBondContact OH-O 3.25Å; Y122-A139 HydrophobicContact CD2-CB 3.76Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.07Å; Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 2.79Å
123I98.8Very high98.6Very high3 Ų351.6 Ų51.62%0.01529%0.289CS..EExtended strand (participates in β ladder)trans-147.1142.1178.2-163.9171.5000110.5D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.1Å; D115-I123 PolarHBondContact N-O 3.16Å; D115-I123 PolarHBondContact O-N 3.18Å; I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.34Å; I123-W132 HydrophobicContact CD1-CE3 4.12Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 3.97Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T142 HydrophobicContact CD1-CG2 4.09Å; I123-Q143 HydrophobicContact CD1-CB 3.89Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.41Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å
124A98.9Very high98.6Very high23 Ų2351.5 Ų51.519%0.1929%0.293CS..EExtended strand (participates in β ladder)trans-133.6137.1-179.700000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.89Å; A124-W132 CarbonylContact O-C 3.56Å; A124-W132 WeakPolarHBondContact O-CA 3.21Å; A124-T133 PolarHBondContact N-O 2.92Å; A124-T133 PolarHBondContact O-N 3.29Å
125L98.9Very high98.6Very high8 Ų850.7 Ų50.74%0.04230%0.299CS..EExtended strand (participates in β ladder)trans-71.2129167.9-175.167.4000108.8H113 L129 W132 A152 L155 L159H113-L125 HydrophobicContact CB-CB 3.94Å; H113-L125 HydrophobicContact CB-CD2 4.22Å; H113-L125 PolarHBondContact O-N 2.99Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 4.06Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.24Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-A152 HydrophobicContact CD1-CB 3.92Å; L125-L155 HydrophobicContact CD2-CB 4.2Å; L125-L155 HydrophobicContact CD2-CD1 4.4Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126N98.8Very high98.5Very high43 Ų4352.4 Ų52.423%0.2331%0.308CS..  trans-75165.2179.4-67-27.6000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.87Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.9Å; N126-S131 WeakPolarHBondContact CB-O 3.2Å; N126-S131 WeakPolarHBondContact CB-OG 3.41Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-OG 3.5Å; N126-W132 PolarHBondContact ND2-N 3.27Å; N126-W132 PolarHBondContact ND2-O 3.17Å; N126-T133 WeakPolarHBondContact OD1-CB 3.29Å; N126-T133 PolarHBondContact OD1-OG1 3.39Å
127E98.1Very high98.5Very high139 Ų13956.8 Ų56.865%0.6533%0.334SS*.THydrogen-bonded Turntrans-62-23.3-175.8-39.8-166.8165.800113.4R110 L129R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 VanDerWaalsContact CZ-OE1 3.32Å; R110-E127 IonicContact NH1-OE1 3.89Å; R110-E127 PolarHBondContact NH1-OE1 3.04Å; R110-E127 IonicContact NH1-OE2 3.51Å; R110-E127 PolarHBondContact NH1-OE2 3.39Å; R110-E127 IonicContact NH2-OE1 3.62Å; R110-E127 PolarHBondContact NH2-OE1 2.9Å; R110-E127 VanDerWaalsContact NH2-OE1 3.13Å; E127-L129 PolarHBondContact O-N 3.42Å
128D98Very high98.5Very high81 Ų8156.6 Ų56.643%0.43333%0.334SS..THydrogen-bonded Turntrans-71.7-7175.566.424.6000113.6N126 S130 S131N126-D128 PolarHBondContact O-N 2.87Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 3.45Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.3Å; D128-S130 PolarHBondContact OD1-N 2.84Å; D128-S130 PolarHBondContact OD1-OG 3.39Å; D128-S130 PolarHBondContact OD2-OG 2.86Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.2Å; D128-S131 PolarHBondContact OD1-OG 3.45Å; D128-S131 PolarHBondContact OD2-OG 3.08Å
129L98.3Very high98.5Very high10 Ų1053.6 Ų53.65%0.05232%0.318CS..SBendtrans53.629.8-177.5-52.3-177.3000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.12Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 PolarHBondContact O-N 2.9Å; E127-L129 PolarHBondContact O-N 3.42Å; L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 4.01Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130S98.1Very high98.5Very high72 Ų7254.2 Ų54.250%0.50331%0.305SS..SBendtrans-140.9-24.5-174.368.60000113.4D128D128-S130 PolarHBondContact O-N 3.45Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.3Å; D128-S130 PolarHBondContact OD1-N 2.84Å; D128-S130 PolarHBondContact OD1-OG 3.39Å; D128-S130 PolarHBondContact OD2-OG 2.86Å
131S98.4Very high98.5Very high37 Ų3749.7 Ų49.726%0.25929%0.288SS..  trans-121.5164.4-178.571.30000112N126 D128N126-S131 WeakPolarHBondContact CB-O 3.2Å; N126-S131 WeakPolarHBondContact CB-OG 3.41Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-OG 3.5Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.2Å; D128-S131 PolarHBondContact OD1-OG 3.45Å; D128-S131 PolarHBondContact OD2-OG 3.08Å
132W98.8Very high98.5Very high12 Ų1244.1 Ų44.15%0.04526%0.259CS..EExtended strand (participates in β ladder)trans-122.6146.5-174.2-61.394.9000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.34Å; I123-W132 HydrophobicContact CD1-CE3 4.12Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 3.97Å; A124-W132 CarbonylContact O-C 3.56Å; A124-W132 WeakPolarHBondContact O-CA 3.21Å; L125-W132 HydrophobicContact CB-CE3 4.06Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.24Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; N126-W132 PolarHBondContact ND2-N 3.27Å; N126-W132 PolarHBondContact ND2-O 3.17Å; W132-Q143 HydrophobicContact CB-CG 4.05Å; W132-Q143 PolarHBondContact O-NE2 3.45Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.8Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 4Å; W132-W146 HydrophobicContact CE3-CZ3 4Å; W132-W146 HydrophobicContact CH2-CD2 4.37Å; W132-W146 AromaticContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CH2 4.37Å; W132-W146 AromaticContact CH2-CZ3 3.21Å; W132-W146 HydrophobicContact CH2-CZ3 3.21Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.49Å; W132-W146 HydrophobicContact CZ3-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.49Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-V151 HydrophobicContact CH2-CG1 4.5Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W132-A152 HydrophobicContact CZ2-CB 4.16Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.92Å; W132-L155 HydrophobicContact CZ3-CD1 4.43Å
133T98.8Very high98.5Very high80 Ų8045.6 Ų45.649%0.49127%0.266SS..EExtended strand (participates in β ladder)trans-108.9114.9164.5-64.90000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.34Å; A124-T133 PolarHBondContact N-O 2.92Å; A124-T133 PolarHBondContact O-N 3.29Å; N126-T133 WeakPolarHBondContact OD1-CB 3.29Å; N126-T133 PolarHBondContact OD1-OG1 3.39Å
134A98.8Very high98.5Very high23 Ų2353 Ų5319%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-94.5132.417400000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.37Å
135A98.6Very high98.5Very high61 Ų6157.5 Ų57.550%0.50431%0.309SS..SBendtrans-74.7-31.3-175.700000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å; Y122-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 PolarHBondContact O-N 2.8Å
136D98.4Very high98.5Very high57 Ų5759.9 Ų59.931%0.30532%0.317SS..SBendtrans-151.4-174.6-179.168.722000113.5Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.29Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.31Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; Y84-D136 VanDerWaalsContact OH-OD2 3.04Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.71Å; D136-A138 WeakPolarHBondContact OD1-CA 3.36Å; D136-A138 WeakPolarHBondContact OD1-CB 3.17Å; D136-A138 PolarHBondContact OD1-N 3.46Å; D136-A139 PolarHBondContact O-N 2.54Å; D136-A139 PolarHBondContact OD1-N 3.21Å; D136-Q140 WeakPolarHBondContact O-CG 3.48Å; D136-Q140 PolarHBondContact O-N 3.4Å
137T98.2Very high98.5Very high109 Ų10962.2 Ų62.267%0.66933%0.327SS*.Hα-helixtrans-65.6-27.9-178.951.10000113.8
138A98Very high98.5Very high6 Ų659.8 Ų59.85%0.0533%0.331CS..Hα-helixtrans-72.5-45.4175.200000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.21Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.99Å; Y122-A138 HydrophobicContact CE2-CB 4.44Å; Y122-A138 PolarHBondContact OH-O 3.25Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.71Å; D136-A138 WeakPolarHBondContact OD1-CA 3.36Å; D136-A138 WeakPolarHBondContact OD1-CB 3.17Å; D136-A138 PolarHBondContact OD1-N 3.46Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.85Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.35Å; A138-I141 PolarHBondContact O-N 3.33Å
139A98.6Very high98.5Very high0 Ų058.6 Ų58.60%033%0.333CS..Hα-helixtrans-60.3-34.1174.600000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.76Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.07Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 2.54Å; D136-A139 PolarHBondContact OD1-N 3.21Å; A139-I141 PolarHBondContact O-N 2.86Å; A139-T142 WeakPolarHBondContact O-CB 3.33Å; A139-T142 PolarHBondContact O-N 2.93Å; A139-Q143 PolarHBondContact O-N 3.33Å
140Q98.8Very high98.5Very high72 Ų7265.6 Ų65.634%0.33636%0.358SS..Hα-helixtrans-60.5-26.4173.6-74.4173.810.900113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.48Å; D136-Q140 PolarHBondContact O-N 3.4Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.85Å; Q140-R144 WeakPolarHBondContact O-CG 3.44Å; Q140-R144 PolarHBondContact O-N 3.21Å; Q140-R144 VanDerWaalsContact O-N 3.16Å
141I98.5Very high98.5Very high64 Ų6463.5 Ų63.533%0.32834%0.342SS..Hα-helixtrans-67.7-45173.7-56.8170.4000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CE1-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.06Å; Y83-I141 HydrophobicContact CE2-CB 4.13Å; Y83-I141 HydrophobicContact CE2-CG2 4.11Å; Y83-I141 HydrophobicContact CG-CD1 4.4Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.32Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.35Å; A138-I141 PolarHBondContact O-N 3.33Å; A139-I141 PolarHBondContact O-N 2.86Å; I141-K145 WeakPolarHBondContact O-CG 3.41Å; I141-K145 PolarHBondContact O-N 3.05Å
142T98.5Very high98.5Very high18 Ų1862 Ų6211%0.1133%0.332CS..Hα-helixtrans-62.8-46.6174.4-68.80000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 2.79Å; I123-T142 HydrophobicContact CD1-CG2 4.09Å; A139-T142 WeakPolarHBondContact O-CB 3.33Å; A139-T142 PolarHBondContact O-N 2.93Å; T142-R144 PolarHBondContact O-N 3.38Å; T142-K145 WeakPolarHBondContact O-CB 3.12Å; T142-K145 PolarHBondContact O-N 3.41Å; T142-K145 VanDerWaalsContact O-N 3.08Å; T142-W146 HydrophobicContact CG2-CD2 3.72Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.05Å; T142-W146 HydrophobicContact CG2-CH2 4.5Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 2.88Å
143Q98.8Very high98.5Very high39 Ų3966.7 Ų66.718%0.18236%0.355CS..Hα-helixtrans-51.1-52.9178.3176.5174.511.900112I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.89Å; W132-Q143 HydrophobicContact CB-CG 4.05Å; W132-Q143 PolarHBondContact O-NE2 3.45Å; A134-Q143 HydrophobicContact CB-CB 4.37Å; A139-Q143 PolarHBondContact O-N 3.33Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.26Å; Q143-W146 PolarHBondContact O-N 2.89Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 3.28Å; Q143-E147 WeakPolarHBondContact O-CB 3.34Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.44Å
144R98.8Very high98.5Very high158 Ų15869.1 Ų69.160%0.59636%0.36SS*.Hα-helixtrans-60.3-38.1-179.5-68.5170.2-167.7153.48.2112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.44Å; Q140-R144 PolarHBondContact O-N 3.21Å; Q140-R144 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.38Å; R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.46Å; R144-A148 VanDerWaalsContact O-N 3.08Å
145K98.4Very high98.5Very high118 Ų11869.5 Ų69.551%0.51336%0.359SS..Hα-helixtrans-66.4-44.3176.3-70.6178.6177.3-178.10111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.42Å; I141-K145 WeakPolarHBondContact O-CG 3.41Å; I141-K145 PolarHBondContact O-N 3.05Å; T142-K145 WeakPolarHBondContact O-CB 3.12Å; T142-K145 PolarHBondContact O-N 3.41Å; T142-K145 VanDerWaalsContact O-N 3.08Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.26Å; K145-A148 PolarHBondContact O-N 2.96Å; K145-A149 WeakPolarHBondContact O-CB 3.35Å; K145-A149 PolarHBondContact O-N 3.01Å
146W98.6Very high98.5Very high58 Ų5871.7 Ų71.722%0.2235%0.354CS..Hα-helixtrans-69.5-37.2-178.7-77.310.9000112.7H113 D115 I123 W132 T142 Q143 A149 R150 V151H113-W146 AromaticContact NE2-CH2 3.8Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.29Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.41Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.8Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 4Å; W132-W146 HydrophobicContact CE3-CZ3 4Å; W132-W146 HydrophobicContact CH2-CD2 4.37Å; W132-W146 AromaticContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CH2 4.37Å; W132-W146 AromaticContact CH2-CZ3 3.21Å; W132-W146 HydrophobicContact CH2-CZ3 3.21Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.49Å; W132-W146 HydrophobicContact CZ3-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.49Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.72Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.05Å; T142-W146 HydrophobicContact CG2-CH2 4.5Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 2.88Å; Q143-W146 PolarHBondContact O-N 2.89Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.09Å; W146-R150 PolarHBondContact O-N 3.47Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.4Å; W146-V151 HydrophobicContact CD2-CG1 4.17Å; W146-V151 HydrophobicContact CD2-CG2 4.49Å; W146-V151 HydrophobicContact CE3-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 2.85Å
147E98.7Very high98.5Very high92 Ų9272.1 Ų72.143%0.4337%0.366SS..Hα-helixtrans-63.6-47.3171.6-73169.7173.400111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 3.28Å; Q143-E147 WeakPolarHBondContact O-CB 3.34Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.44Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.3Å; E147-R150 PolarHBondContact O-N 2.91Å; E147-R150 VanDerWaalsContact O-N 3.12Å
148A98.6Very high98.5Very high88 Ų8869.6 Ų69.673%0.72734%0.344SS*.Hα-helixtrans-62-35.5177.400000112.7R144 K145R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.46Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 2.96Å
149A98.4Very high98.5Very high57 Ų5769.4 Ų69.447%0.47134%0.343SS..THydrogen-bonded Turntrans-89.12.5177.800000114K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.35Å; K145-A149 PolarHBondContact O-N 3.01Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.09Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.3Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.37Å
150R98.3Very high98.5Very high157 Ų15773.9 Ų73.959%0.59236%0.363SS*.THydrogen-bonded Turntrans52.240-178.7-61.7173.5172.1-125.96.4113.5W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.47Å; E147-R150 PolarHBondContact O-N 2.91Å; E147-R150 VanDerWaalsContact O-N 3.12Å; R150-A152 PolarHBondContact O-N 3.21Å; R150-E153 HydrophobicContact CB-CG 4.21Å; R150-E153 WeakPolarHBondContact CD-OE1 3.26Å; R150-E153 IonicContact CZ-OE1 2.68Å; R150-E153 IonicContact NE-OE1 3.8Å; R150-E153 IonicContact NH1-OE1 3.57Å; R150-E153 PolarHBondContact NH1-OE1 3.31Å; R150-E153 IonicContact NH1-OE2 3.73Å; R150-E153 WeakPolarHBondContact O-CB 3.24Å; R150-E153 PolarHBondContact O-N 3.43Å; R150-E153 VanDerWaalsContact O-N 3.11Å
151V98.6Very high98.5Very high27 Ų2771.4 Ų71.416%0.16436%0.358CS..Hα-helixtrans-60.7-34.2-177.81760000111.6W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.5Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.4Å; W146-V151 HydrophobicContact CD2-CG1 4.17Å; W146-V151 HydrophobicContact CD2-CG2 4.49Å; W146-V151 HydrophobicContact CE3-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 2.85Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.37Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 2.87Å; V151-Q154 PolarHBondContact O-N 2.99Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; V151-L155 HydrophobicContact CG1-CD1 4.06Å; V151-L155 HydrophobicContact CG1-CG 4.31Å; V151-L155 PolarHBondContact O-N 3.33Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.7Very high98.5Very high7 Ų773.5 Ų73.56%0.05837%0.366CS..Hα-helixtrans-59.4-36.4177.300000112.6L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.92Å; W132-A152 HydrophobicContact CZ2-CB 4.16Å; R150-A152 PolarHBondContact O-N 3.21Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.32Å; A152-L155 PolarHBondContact O-N 3Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.31Å
153E98.4Very high98.5Very high109 Ų10972.6 Ų72.651%0.50936%0.361SS..Hα-helixtrans-65.1-38.1178.3-62.7177-162.400111.6R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.21Å; R150-E153 WeakPolarHBondContact CD-OE1 3.26Å; R150-E153 IonicContact CZ-OE1 2.68Å; R150-E153 IonicContact NE-OE1 3.8Å; R150-E153 IonicContact NH1-OE1 3.57Å; R150-E153 PolarHBondContact NH1-OE1 3.31Å; R150-E153 IonicContact NH1-OE2 3.73Å; R150-E153 WeakPolarHBondContact O-CB 3.24Å; R150-E153 PolarHBondContact O-N 3.43Å; R150-E153 VanDerWaalsContact O-N 3.11Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 2.87Å; E153-A157 PolarHBondContact O-N 3.08Å
154Q97.9Very high98.5Very high131 Ų13171.1 Ų71.161%0.61235%0.354SS*.Hα-helixtrans-68.9-45.1177.7-60.6175.241.700111.4V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 2.99Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.32Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-A157 PolarHBondContact O-N 3.11Å; Q154-Y158 PolarHBondContact O-N 3.26Å
155L98.4Very high98.5Very high31 Ų3169.7 Ų69.716%0.16235%0.354CS..Hα-helixtrans-64.8-41.3177-68.7174.9000111.4H113 L125 W132 V151 A152 A157 Y158 L159H113-L155 HydrophobicContact CB-CD1 4.07Å; L125-L155 HydrophobicContact CD2-CB 4.2Å; L125-L155 HydrophobicContact CD2-CD1 4.4Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.92Å; W132-L155 HydrophobicContact CZ3-CD1 4.43Å; V151-L155 HydrophobicContact CG1-CD1 4.06Å; V151-L155 HydrophobicContact CG1-CG 4.31Å; V151-L155 PolarHBondContact O-N 3.33Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 3Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.31Å; L155-Y158 PolarHBondContact O-N 3.26Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.5Å; L155-L159 PolarHBondContact O-N 3.37Å
156R98.6Very high98.4Very high108 Ų10866.4 Ų66.441%0.40834%0.339SS..Hα-helixtrans-57.6-46.1174.1-179.5-178.9173.4158.914111.4L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 4.01Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.31Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 2.89Å; R156-L159 PolarHBondContact O-N 3.04Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 WeakPolarHBondContact CG-OE2 3.46Å; R156-E160 IonicContact CZ-OE1 2.63Å; R156-E160 IonicContact CZ-OE2 3.32Å; R156-E160 IonicContact NE-OE1 3.48Å; R156-E160 PolarHBondContact NE-OE1 2.85Å; R156-E160 IonicContact NE-OE2 3.24Å; R156-E160 PolarHBondContact NE-OE2 3.14Å; R156-E160 IonicContact NH2-OE1 3.38Å; R156-E160 PolarHBondContact NH2-OE1 3.3Å; R156-E160 IonicContact NH2-OE2 3.37Å; R156-E160 WeakPolarHBondContact O-CB 3.48Å; R156-E160 PolarHBondContact O-N 3.16Å
157A98.6Very high98.4Very high66 Ų6663.6 Ų63.655%0.54533%0.328SS..Hα-helixtrans-58.8-42.6178.400000112.3E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.08Å; Q154-A157 PolarHBondContact O-N 3.11Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.31Å; A157-G161 PolarHBondContact O-N 2.97Å
158Y98.4Very high98.4Very high55 Ų5565 Ų6522%0.21633%0.329CS..Hα-helixtrans-64.6-47173.8169.1-97.2000112.3Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.94Å; Y98-Y158 HydrophobicContact CE2-CE1 3.94Å; Y98-Y158 AromaticContact CE2-CZ 4Å; Q154-Y158 PolarHBondContact O-N 3.26Å; L155-Y158 PolarHBondContact O-N 3.26Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 2.89Å; Y158-G161 CarbonylContact O-C 3.5Å; Y158-G161 PolarHBondContact O-N 2.92Å; Y158-E162 HydrophobicContact CD2-CB 3.88Å; Y158-E162 HydrophobicContact CE2-CB 4.09Å; Y158-E162 PolarHBondContact O-N 3.04Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.29Å; Y158-C163 PolarHBondContact O-N 3.29Å
159L98.7Very high98.3Very high3 Ų366.2 Ų66.22%0.01632%0.315CS..Hα-helixtrans-68.7-37-174.6-70.4168.7000112.8G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.28Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.5Å; L155-L159 PolarHBondContact O-N 3.37Å; R156-L159 PolarHBondContact O-N 3.04Å; L159-V164 WeakPolarHBondContact O-CG2 3.44Å
160E98.4Very high98.3Very high93 Ų9363.5 Ų63.544%0.43529%0.293SS..Hα-helixtrans-82-23.6176.4-70.3179.5157.100113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 WeakPolarHBondContact CG-OE2 3.46Å; R156-E160 IonicContact CZ-OE1 2.63Å; R156-E160 IonicContact CZ-OE2 3.32Å; R156-E160 IonicContact NE-OE1 3.48Å; R156-E160 PolarHBondContact NE-OE1 2.85Å; R156-E160 IonicContact NE-OE2 3.24Å; R156-E160 PolarHBondContact NE-OE2 3.14Å; R156-E160 IonicContact NH2-OE1 3.38Å; R156-E160 PolarHBondContact NH2-OE1 3.3Å; R156-E160 IonicContact NH2-OE2 3.37Å; R156-E160 WeakPolarHBondContact O-CB 3.48Å; R156-E160 PolarHBondContact O-N 3.16Å
161G98.3Very high98.2Very high21 Ų2156.7 Ų56.722%0.21627%0.268CS..THydrogen-bonded Turntrans-107.1-99.4-17800000112.7A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.97Å; Y158-G161 CarbonylContact O-C 3.5Å; Y158-G161 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.77Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.08Å; G161-E165 PolarHBondContact O-N 3.16Å
162E98.1Very high98.1Very high107 Ų10761 Ų6150%0.529%0.286SS..Hα-helixtrans-52.9-40.3-169.3-69.2-174.4-150.900113.7Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.88Å; Y158-E162 HydrophobicContact CE2-CB 4.09Å; Y158-E162 PolarHBondContact O-N 3.04Å; E162-V164 VanDerWaalsContact C-N 3.34Å; E162-V164 PolarHBondContact O-N 3.07Å; E162-E165 PolarHBondContact O-N 3.17Å; E162-W166 WeakPolarHBondContact O-CB 3.45Å; E162-W166 PolarHBondContact O-N 3.13Å
163C98.6Very high97.9Very high0 Ų062.4 Ų62.40%029%0.293CS..Hα-helixtrans-59-46.7178.6-171.20000111.7M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; C100-C163 HydrophobicContact CB-CB 3.97Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 2.88Å; C100-C163 WeakPolarHBondContact SG-CB 3.16Å; C100-C163 PolarHBondContact SG-O 3.35Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.28Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.49Å; Y158-C163 WeakPolarHBondContact O-CB 3.29Å; Y158-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.77Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.35Å; C163-L167 PolarHBondContact O-N 2.79Å
164V98.6Very high97.7Very high8 Ų857.3 Ų57.35%0.04827%0.269CS..Hα-helixtrans-69-40.3179.9174.40000110.9V102 G106 L108 L159 G161 E162 R168V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; G106-V164 WeakPolarHBondContact O-CG1 3.42Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.91Å; L159-V164 WeakPolarHBondContact O-CG2 3.44Å; G161-V164 PolarHBondContact O-N 3.08Å; E162-V164 VanDerWaalsContact C-N 3.34Å; E162-V164 PolarHBondContact O-N 3.07Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 2.98Å
165E98.4Very high97.5Very high127 Ų12756.1 Ų56.159%0.59326%0.262SS*.Hα-helixtrans-63.5-48178.6-69.4-179.917500111.9G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.16Å; E162-E165 PolarHBondContact O-N 3.17Å; E165-R168 PolarHBondContact O-N 3.48Å; E165-R169 PolarHBondContact O-N 3.32Å
166W98.2Very high97Very high49 Ų4962.1 Ų62.119%0.18629%0.289CS..Hα-helixtrans-65.9-42.6177.3-80.6110.5000112.2M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.13Å; M4-W166 HydrophobicContact SD-CB 4.44Å; Y58-W166 AromaticContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CH2 3.62Å; Y58-W166 HydrophobicContact CD2-CZ2 4.28Å; Y58-W166 AromaticContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CE3 4.35Å; Y58-W166 AromaticContact CE2-CH2 3.96Å; Y58-W166 HydrophobicContact CE2-CH2 3.96Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; E162-W166 WeakPolarHBondContact O-CB 3.45Å; E162-W166 PolarHBondContact O-N 3.13Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.96Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 3.08Å; W166-R169 VanDerWaalsContact O-N 3.13Å; W166-Y170 HydrophobicContact CB-CE2 3.96Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.35Å; 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 4.38Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 AromaticContact CZ3-CE1 3.86Å; W166-Y170 HydrophobicContact CZ3-CE1 3.86Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.43Å; W166-Y170 PolarHBondContact O-N 3.05Å
167L98.4Very high96.5Very high0 Ų060.9 Ų60.90%029%0.294CS..Hα-helixtrans-58.2-44.5175.7175.752.1000111.4H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.5Å; M4-L167 HydrophobicContact CB-CB 4.11Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.69Å; V27-L167 HydrophobicContact CG2-CD1 4.34Å; 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 4.24Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.35Å; C163-L167 PolarHBondContact O-N 2.79Å; L167-R169 PolarHBondContact O-N 3.47Å; L167-Y170 PolarHBondContact O-N 2.99Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 3.01Å
168R97.4Very high96Very high120 Ų12058.6 Ų58.645%0.45327%0.272SS..Hα-helixtrans-61.2-42.7175.4-72.8171.6-177.8-177.44112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.31Å; G106-R168 VanDerWaalsContact O-CZ 3.27Å; G106-R168 PolarHBondContact O-NE 2.99Å; G106-R168 PolarHBondContact O-NH2 2.9Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 2.98Å; E165-R168 PolarHBondContact O-N 3.48Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.96Å; R168-L171 PolarHBondContact O-N 3.22Å; R168-E172 PolarHBondContact O-N 3.47Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.3Very high95.4Very high114 Ų11460 Ų6043%0.4328%0.281SS..Hα-helixtrans-61.4-46.7176.5179.5176.6173.194.6-3.4111.4E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 3.55Å; E54-R169 PolarHBondContact OE1-NE 3.17Å; E54-R169 IonicContact OE1-NH2 2.65Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.42Å; E54-R169 IonicContact OE2-NE 2.92Å; E54-R169 PolarHBondContact OE2-NE 3.25Å; E54-R169 IonicContact OE2-NH2 3.52Å; E54-R169 PolarHBondContact OE2-NH2 3.05Å; E165-R169 PolarHBondContact O-N 3.32Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 3.08Å; W166-R169 VanDerWaalsContact O-N 3.13Å; L167-R169 PolarHBondContact O-N 3.47Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 3.27Å; R169-E172 PolarHBondContact O-N 3.34Å; R169-N173 WeakPolarHBondContact O-CB 3.46Å; R169-N173 PolarHBondContact O-N 2.62Å; R169-N173 PolarHBondContact O-OD1 2.82Å
170Y97.3Very high94.3Very high1 Ų168.8 Ų68.80%0.00431%0.314CS..Hα-helixtrans-65-37.4178.9-60.9-26.3000112.6M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.04Å; F32-Y170 AromaticContact CE2-CE2 3.58Å; F32-Y170 HydrophobicContact CE2-CE2 3.58Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.67Å; F32-Y170 HydrophobicContact CZ-CE2 3.67Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.84Å; W50-Y170 HydrophobicContact CZ3-CD1 3.84Å; W50-Y170 HydrophobicContact CZ3-CD2 4.48Å; W50-Y170 AromaticContact CZ3-CG 3.72Å; W50-Y170 HydrophobicContact CZ3-CG 3.72Å; I51-Y170 HydrophobicContact CD1-CD1 3.65Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 2.87Å; W166-Y170 HydrophobicContact CB-CE2 3.96Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.35Å; 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 4.38Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 AromaticContact CZ3-CE1 3.86Å; W166-Y170 HydrophobicContact CZ3-CE1 3.86Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.43Å; W166-Y170 PolarHBondContact O-N 3.05Å; L167-Y170 PolarHBondContact O-N 2.99Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.02Å; Y170-N173 PolarHBondContact O-N 3.41Å; Y170-G174 PolarHBondContact O-N 3.35Å
171L96.9Very high92.1Very high13 Ų1372.6 Ų72.67%0.06836%0.361CS..Hα-helixtrans-64.6-34.9174.3-73.5168.1000112.9H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 3.01Å; R168-L171 PolarHBondContact O-N 3.22Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.4Å; L171-K175 PolarHBondContact O-N 3.28Å; L171-K175 VanDerWaalsContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; L171-Q179 PolarHBondContact O-NE2 3.24Å; L171-Q179 VanDerWaalsContact O-NE2 3.09Å
172E95.9Very high91.8Very high118 Ų11875.2 Ų75.255%0.55137%0.369SS*.Hα-helixtrans-73.4-46.4174.4-171.559.6-152.600111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.47Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.34Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.02Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.43Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 2.96Å
173N94.9Very high91.5Very high36 Ų3673.5 Ų73.519%0.19336%0.362CS..Hα-helixtrans-58.6-44.1177.2-64.9-4000111.6W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.44Å; W50-N173 HydrophobicContact CE3-CB 4.43Å; Q53-N173 PolarHBondContact NE2-ND2 3.06Å; Q53-N173 PolarHBondContact NE2-OD1 2.63Å; E54-N173 PolarHBondContact OE1-ND2 3.23Å; R169-N173 WeakPolarHBondContact O-CB 3.46Å; R169-N173 PolarHBondContact O-N 2.62Å; R169-N173 PolarHBondContact O-OD1 2.82Å; Y170-N173 PolarHBondContact O-N 3.41Å
174G94.5Very high91.1Very high2 Ų277.6 Ų77.62%0.02138%0.382CS..THydrogen-bonded Turntrans-96.413.9-176.500000114.4W50 Y170 E172 E176 T177 L178W50-G174 VanDerWaalsContact CG-CA 3.49Å; Y170-G174 PolarHBondContact O-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.43Å; G174-E176 PolarHBondContact O-N 3.34Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 3.33Å; G174-T177 PolarHBondContact O-N 3.42Å; G174-T177 PolarHBondContact O-OG1 2.95Å; G174-L178 PolarHBondContact O-N 3.12Å
175K92.8Very high90.7Very high107 Ų10781.6 Ų81.647%0.46540%0.401SS..Hα-helixtrans-49.9-42.1-170.8-175.8177.8-173.1170.30113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.4Å; L171-K175 PolarHBondContact O-N 3.28Å; L171-K175 VanDerWaalsContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 2.96Å; K175-T177 PolarHBondContact O-N 3.08Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.87Å
176E89.3Confident90.2Very high156 Ų15678.8 Ų78.873%0.72939%0.389SS*.Hα-helixtrans-65-18.6179.4-66.1-168.8171.900113.8G174 R180G174-E176 PolarHBondContact O-N 3.34Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.43Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.36Å; E176-R180 VanDerWaalsContact O-CZ 3.31Å; E176-R180 PolarHBondContact O-NE 3.02Å; E176-R180 PolarHBondContact O-NH2 3.42Å
177T88.4Confident89.6Confident82 Ų8280.8 Ų80.850%0.50340%0.403SS..Hα-helixtrans-113.4-42.5-177.554.70000112.8G174 K175G174-T177 WeakPolarHBondContact O-CA 3.33Å; G174-T177 PolarHBondContact O-N 3.42Å; G174-T177 PolarHBondContact O-OG1 2.95Å; K175-T177 PolarHBondContact O-N 3.08Å
178L88Confident89Confident18 Ų1886.6 Ų86.69%0.09443%0.432CS..Hα-helixtrans-83-21.7-173.7-63.8173.4000113.5V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.36Å; V27-L178 HydrophobicContact CG1-CD1 3.8Å; V27-L178 HydrophobicContact CG1-CD2 4.27Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å; W50-L178 HydrophobicContact CH2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; G174-L178 PolarHBondContact O-N 3.12Å
179Q84.2Confident88.4Confident85 Ų8584 Ų8440%0.39743%0.43SS..THydrogen-bonded Turntrans-113.221.6-177.7-57.6-178.923.300112.6L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.24Å; L171-Q179 VanDerWaalsContact O-NE2 3.09Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.87Å; Q179-A181 PolarHBondContact O-N 3.11Å
180R75.9Confident87.6Confident187 Ų18781.5 Ų81.571%0.70643%0.43SS*.  trans-72.7117.9170-70.7-168.8-179.9176.29.2108.8E176E176-R180 WeakPolarHBondContact O-CD 3.43Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.36Å; E176-R180 VanDerWaalsContact O-CZ 3.31Å; E176-R180 PolarHBondContact O-NE 3.02Å; E176-R180 PolarHBondContact O-NH2 3.42Å
181A53.1Low86.7Confident173 Ų17388.8 Ų88.8100%1.4347%0.469SS*.  trans-71.20170.300000111.6Q179Q179-A181 PolarHBondContact O-N 3.11Å

Retrieved 181 of 181 residues in 206 ms (Link to these results)

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