A0A060VCP8_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A090D8A2), UniProt , Accession A0A060VCP8, Species HUMAN (Homo sapiens, Human), Gene HLA-A, 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
1S94.1Very high98.1Very high104 Ų10437.9 Ų37.973%0.72721%0.209SC*.  0151.3042.40000106.9V102S1-V102 CarbonylContact C-O 3.57Å; S1-V102 WeakPolarHBondContact CA-O 3.3Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.33Å
2H97.6Very high98.1Very high46 Ų4636 Ų3621%0.21320%0.2CC..EExtended strand (participates in β ladder)trans-138.9160.8178.5-66.8-77.8000109.4D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.32Å; H2-D28 IonicContact CE1-OD2 3.07Å; H2-D28 IonicContact CG-OD2 3.14Å; H2-D28 IonicContact ND1-OD1 3.15Å; H2-D28 IonicContact ND1-OD2 2.57Å; H2-D28 PolarHBondContact ND1-OD2 3.15Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.87Å; H2-V102 PolarHBondContact O-N 3.31Å; H2-L167 HydrophobicContact CB-CD1 4.3Å; H2-L167 HydrophobicContact CB-CD2 4.34Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.37Å
3S98.4Very high97.9Very high26 Ų2638.1 Ų38.118%0.18220%0.203CC..EExtended strand (participates in β ladder)trans-134.3150.9177.962.30000111.4V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.48Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; S3-D28 PolarHBondContact N-OD1 3.24Å; S3-D28 PolarHBondContact O-N 3.1Å; S3-C100 WeakPolarHBondContact CA-O 3.24Å; S3-D101 VanDerWaalsContact CB-OD1 3.27Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å
4M98.7Very high97.5Very high3 Ų339.2 Ų39.22%0.01521%0.213CC..EExtended strand (participates in β ladder)trans-124.9128.4166.7-172.6168.664.500108.3Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.17Å; M4-Y6 HydrophobicContact CG-CE2 4.13Å; M4-Y6 HydrophobicContact SD-CE2 4.06Å; M4-Y26 CarbonylContact C-O 3.52Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.32Å; M4-C100 PolarHBondContact N-O 3.18Å; M4-C100 PolarHBondContact O-N 2.83Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.15Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.18Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.41Å; M4-Y170 HydrophobicContact SD-CD2 3.66Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å
5R98.7Very high97Very high47 Ų4742.5 Ų42.518%0.17726%0.26CS..EExtended strand (participates in β ladder)trans-134.1133.9-178.3-61.1-63.3177.587.410.4110.9F7 G25 Y26 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; R5-G25 CarbonylContact O-C 3.45Å; R5-G25 WeakPolarHBondContact O-CA 3.46Å; R5-Y26 PolarHBondContact N-O 2.62Å; R5-Y26 PolarHBondContact O-N 2.95Å; R5-D101 IonicContact CZ-OD1 2.8Å; R5-D101 IonicContact NE-OD1 3.64Å; R5-D101 IonicContact NH2-OD1 3.69Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 3.7Å; R5-D101 PolarHBondContact NH2-OD2 2.84Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.45Å; R5-Y112 PolarHBondContact NH2-OH 3.06Å
6Y98.8Very high96.7Very high21 Ų2153.2 Ų53.28%0.08229%0.294CS..EExtended strand (participates in β ladder)trans-111.1140167.1-70.8-90.2000109.4M4 V24 F32 V33 M97 F98M4-Y6 HydrophobicContact CE-CE2 4.17Å; M4-Y6 HydrophobicContact CG-CE2 4.13Å; M4-Y6 HydrophobicContact SD-CE2 4.06Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.27Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.76Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.3Å; Y6-V33 HydrophobicContact CE1-CG2 3.93Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; Y6-F98 VanDerWaalsContact CB-CZ 3.44Å; Y6-F98 AromaticContact CD2-CE2 3.81Å; Y6-F98 HydrophobicContact CD2-CE2 3.81Å; Y6-F98 AromaticContact CD2-CZ 3.89Å; Y6-F98 HydrophobicContact CD2-CZ 3.89Å; Y6-F98 HydrophobicContact CG-CE1 4.2Å; Y6-F98 HydrophobicContact CG-CE2 4.16Å; Y6-F98 AromaticContact CG-CZ 3.75Å; Y6-F98 HydrophobicContact CG-CZ 3.75Å; Y6-F98 PolarHBondContact N-O 2.8Å; Y6-F98 PolarHBondContact O-N 2.91Å
7F98.8Very high96.3Very high83 Ų8353.5 Ų53.536%0.36431%0.312SS..EExtended strand (participates in β ladder)trans-125.2129.8175.7-56.9-97.4000108.2R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; F7-A23 CarbonylContact O-C 3.56Å; F7-A23 VanDerWaalsContact O-CA 3.24Å; F7-A23 WeakPolarHBondContact O-CA 3.46Å; F7-V24 HydrophobicContact CB-CG2 3.87Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 3.4Å; F7-V24 PolarHBondContact O-N 3.28Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CD2-CE2 4.42Å; F7-Y26 AromaticContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CD2 3.97Å; F7-M96 WeakPolarHBondContact CA-O 3.25Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 4.09Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CG-CG 4.41Å; F7-M97 HydrophobicContact CZ-CG 3.94Å
8S98.7Very high96.2Very high2 Ų256 Ų561%0.01432%0.32CS..EExtended strand (participates in β ladder)trans-115.3149.916769.40000110.8I22 H69 Q95 M96S8-I22 CarbonylContact C-O 3.57Å; S8-I22 VanDerWaalsContact CA-O 3.28Å; S8-I22 WeakPolarHBondContact CA-O 3.4Å; S8-H69 PolarHBondContact OG-NE2 3.08Å; S8-Q95 WeakPolarHBondContact O-CA 3.24Å; S8-M96 PolarHBondContact N-O 3.05Å; S8-M96 PolarHBondContact O-N 2.82Å; S8-M96 VanDerWaalsContact O-N 3.1Å; S8-M96 VanDerWaalsContact OG-CB 3.29Å; S8-M96 WeakPolarHBondContact OG-CB 2.99Å
9T98.8Very high96.2Very high42 Ų4254.3 Ų54.326%0.25831%0.311SS..EExtended strand (participates in β ladder)trans-139.5119.9172.4-62.30000108.2V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 3.89Å; T9-F21 WeakPolarHBondContact O-CA 3.35Å; T9-I22 PolarHBondContact N-O 3.08Å; T9-I22 PolarHBondContact O-N 3.34Å; T9-T93 HydrophobicContact CG2-CG2 3.82Å; T9-L94 WeakPolarHBondContact CA-O 3.44Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å
10S98.6Very high96.3Very high1 Ų155.9 Ų55.91%0.00731%0.312CS..EExtended strand (participates in β ladder)trans-113118.9176.1-166.70000109.4R20 L77 T93 L94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.37Å; S10-L77 VanDerWaalsContact OG-CD1 3.31Å; S10-L77 WeakPolarHBondContact OG-CD1 3.28Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 WeakPolarHBondContact O-CA 2.92Å; S10-L94 PolarHBondContact N-O 3.4Å; S10-L94 PolarHBondContact O-N 2.85Å
11V98.4Very high96.4Very high42 Ų4253.3 Ų53.326%0.25530%0.298SS..EExtended strand (participates in β ladder)trans-116.1114.6-176.6-174.20000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.89Å; V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.41Å; V11-P19 WeakPolarHBondContact O-CB 3.11Å; V11-R20 PolarHBondContact N-O 2.99Å; V11-R20 PolarHBondContact O-N 3.29Å; V11-H92 WeakPolarHBondContact CA-O 3.36Å; V11-T93 HydrophobicContact CG2-CG2 4.15Å
12S97.5Very high96.6Very high15 Ų1550.3 Ų50.311%0.10527%0.273CS..  trans-69.1141.7173.774.50000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.39Å; S12-S91 PolarHBondContact O-OG 2.66Å; S12-H92 PolarHBondContact N-O 3.48Å; S12-H92 PolarHBondContact OG-N 3.36Å; S12-H92 PolarHBondContact OG-O 2.91Å
13R95.6Very high96.7Very high63 Ų6348.6 Ų48.624%0.23827%0.267CS..  trans-134.374.1-176.6-58.7177.5-70.5-169.8-7.5110.5G15 R16 E18 R20 D38R13-G15 PolarHBondContact O-N 3.32Å; R13-R16 HydrophobicContact CB-CB 4.04Å; R13-R16 PolarHBondContact O-N 2.72Å; R13-E18 PolarHBondContact NE-O 3.23Å; R13-E18 PolarHBondContact NH2-O 3.12Å; R13-R20 VanDerWaalsContact CZ-CB 3.46Å; R13-D38 IonicContact CZ-OD1 2.78Å; R13-D38 IonicContact CZ-OD2 3.44Å; R13-D38 IonicContact NH1-OD1 3.55Å; R13-D38 PolarHBondContact NH1-OD1 2.87Å; R13-D38 IonicContact NH1-OD2 3.36Å; R13-D38 PolarHBondContact NH1-OD2 2.95Å; R13-D38 IonicContact NH2-OD1 3.84Å; R13-D38 PolarHBondContact NH2-OD1 2.86Å; R13-D38 IonicContact NH2-OD2 2.66Å
14P91.7Very high96.7Very high54 Ų5448.4 Ų48.435%0.35126%0.264SS..THydrogen-bonded Turntrans-50.5130.8-177.9-26.434.6000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.95Å; P14-E88 VanDerWaalsContact CB-O 3.32Å; P14-E88 WeakPolarHBondContact CB-O 3.32Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; P14-G90 WeakPolarHBondContact CG-O 3.3Å
15G91.2Very high96.7Very high88 Ų8848.2 Ų48.291%0.90726%0.264SS*.THydrogen-bonded Turntrans73.92.6-177.600000115.9R13R13-G15 PolarHBondContact O-N 3.32Å
16R91.6Very high96.7Very high214 Ų21449.5 Ų49.581%0.80827%0.269SS*.SBendtrans-125.224.4179.4-57.6-174.3179-167.8-0.2113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.04Å; R13-R16 PolarHBondContact O-N 2.72Å; P14-R16 PolarHBondContact O-N 2.95Å
17G90.6Very high96.7Very high59 Ų5948.5 Ų48.561%0.60827%0.265SS*.SBendtrans91.7-155.8178.700000113.5
18E93.4Very high96.6Very high98 Ų9846.4 Ų46.446%0.45826%0.258SS..SBendtrans-71.9157.5-176-64.6-57.616200112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 3.23Å; R13-E18 PolarHBondContact NH2-O 3.12Å; E18-R20 PolarHBondContact O-N 2.85Å; E18-R74 VanDerWaalsContact CD-NE 3.33Å; E18-R74 IonicContact OE1-CZ 3.65Å; E18-R74 VanDerWaalsContact OE1-CZ 3.28Å; E18-R74 IonicContact OE1-NE 2.71Å; E18-R74 IonicContact OE1-NH2 3.44Å; E18-R74 PolarHBondContact OE1-NH2 2.94Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 2.69Å; E18-R74 IonicContact OE2-NE 3.69Å; E18-R74 PolarHBondContact OE2-NE 3.1Å; E18-R74 IonicContact OE2-NH2 3.78Å; E18-R74 PolarHBondContact OE2-NH2 2.79Å; E18-R74 VanDerWaalsContact OE2-NH2 3.13Å
19P96.8Very high96.5Very high23 Ų2353.9 Ų53.915%0.14930%0.298CS..PPolyproline II helixtrans-51.7135.3173-2634.9000111.6V11 R74 L77V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.41Å; V11-P19 WeakPolarHBondContact O-CB 3.11Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.77Å
20R98.2Very high96.4Very high86 Ų8654.7 Ų54.733%0.32530%0.303SS..EExtended strand (participates in β ladder)trans-73.3129.2170.8-168.5174.4178.1-179.9-2108S10 V11 R13 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.37Å; V11-R20 PolarHBondContact N-O 2.99Å; V11-R20 PolarHBondContact O-N 3.29Å; R13-R20 VanDerWaalsContact CZ-CB 3.46Å; E18-R20 PolarHBondContact O-N 2.85Å; R20-I22 HydrophobicContact CG-CG1 4.33Å; R20-D36 IonicContact CZ-OD1 3.65Å; R20-D36 IonicContact CZ-OD2 2.87Å; R20-D36 IonicContact NE-OD1 3.09Å; R20-D36 PolarHBondContact NE-OD1 3.41Å; R20-D36 VanDerWaalsContact NE-OD1 3.07Å; R20-D36 IonicContact NE-OD2 2.9Å; R20-D36 IonicContact NH2-OD1 3.96Å; R20-D36 PolarHBondContact NH2-OD1 2.99Å; R20-D36 IonicContact NH2-OD2 3.52Å; R20-D36 PolarHBondContact NH2-OD2 2.83Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 IonicContact CZ-OD2 2.84Å; R20-D38 IonicContact NE-OD2 3.49Å; R20-D38 PolarHBondContact NE-OD2 3.28Å
21F98.7Very high96.4Very high3 Ų357.3 Ų57.31%0.01332%0.315CS..EExtended strand (participates in β ladder)trans-115.9124.8174.7-177.3-86.5000110.1T9 A23 F35 S37 V66 H69 S70 D73T9-F21 WeakPolarHBondContact O-CA 3.35Å; F21-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CZ-CB 4.16Å; F21-F35 AromaticContact CD1-CD1 3.8Å; F21-F35 HydrophobicContact CD1-CD1 3.8Å; F21-F35 AromaticContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CE1-CD1 4.19Å; F21-S37 PolarHBondContact N-OG 3.27Å; F21-S37 PolarHBondContact O-N 2.71Å; F21-S37 PolarHBondContact O-OG 3.43Å; F21-V66 HydrophobicContact CD1-CG2 4.48Å; F21-V66 HydrophobicContact CE1-CG2 3.61Å; F21-V66 HydrophobicContact CZ-CG2 4.39Å; F21-H69 AromaticContact CE2-CD2 3.67Å; F21-H69 HydrophobicContact CZ-CB 4.22Å; F21-H69 AromaticContact CZ-CD2 3.76Å; F21-H69 AromaticContact CZ-CG 3.86Å; F21-S70 VanDerWaalsContact CG-CB 3.42Å; F21-D73 HydrophobicContact CD2-CB 4.15Å; F21-D73 HydrophobicContact CE2-CB 4.12Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.17Å
22I98.8Very high96.4Very high40 Ų4055.3 Ų55.321%0.20530%0.302CS..EExtended strand (participates in β ladder)trans-121133.5173.5-58.4174.6000107.4S8 T9 R20 V24 F35S8-I22 CarbonylContact C-O 3.57Å; S8-I22 VanDerWaalsContact CA-O 3.28Å; S8-I22 WeakPolarHBondContact CA-O 3.4Å; T9-I22 PolarHBondContact N-O 3.08Å; T9-I22 PolarHBondContact O-N 3.34Å; R20-I22 HydrophobicContact CG-CG1 4.33Å; I22-V24 HydrophobicContact CG2-CG1 4.4Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å
23A98.8Very high96.5Very high10 Ų1054.6 Ų54.68%0.08330%0.298CS..EExtended strand (participates in β ladder)trans-126.6143168.100000110.7F7 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.56Å; F7-A23 VanDerWaalsContact O-CA 3.24Å; F7-A23 WeakPolarHBondContact O-CA 3.46Å; F21-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CZ-CB 4.16Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 WeakPolarHBondContact O-CA 3.4Å; A23-F35 HydrophobicContact CB-CB 4.4Å; A23-F35 PolarHBondContact N-O 3.47Å; A23-F35 PolarHBondContact O-N 2.92Å; A23-V66 HydrophobicContact CB-CG2 3.77Å
24V98.9Very high96.6Very high22 Ų2254.7 Ų54.713%0.13330%0.298CS..EExtended strand (participates in β ladder)trans-137.2145.2176.5-64.50000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.27Å; F7-V24 HydrophobicContact CB-CG2 3.87Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 3.4Å; F7-V24 PolarHBondContact O-N 3.28Å; I22-V24 HydrophobicContact CG2-CG1 4.4Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.39Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.27Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.14Å
25G98.8Very high97Very high0 Ų052.3 Ų52.30%028%0.282CS..EExtended strand (participates in β ladder)trans-120.2140.4176.700000111R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.45Å; R5-G25 WeakPolarHBondContact O-CA 3.46Å; G25-Q31 WeakPolarHBondContact O-CA 3.23Å; G25-Q31 WeakPolarHBondContact O-CG 3.18Å; G25-F32 WeakPolarHBondContact O-CD1 3.49Å; G25-F32 PolarHBondContact O-N 3.48Å; G25-V33 PolarHBondContact N-O 3.45Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high97.3Very high73 Ų7349 Ų4929%0.28624%0.244SC..EExtended strand (participates in β ladder)trans-125.5139.4178.4-75.1-100000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.52Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; R5-Y26 PolarHBondContact N-O 2.62Å; R5-Y26 PolarHBondContact O-N 2.95Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CD2-CE2 4.42Å; F7-Y26 AromaticContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CD2 3.97Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.39Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 HydrophobicContact CD2-CG 4.49Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.28Å; Y26-Q31 HydrophobicContact CE2-CB 4.22Å; Y26-Q31 HydrophobicContact CE2-CG 4.02Å
27V98.5Very high97.6Very high0 Ų039.8 Ų39.80%021%0.212CC..EExtended strand (participates in β ladder)trans-110.4118.8157.8174.80000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.48Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 2.77Å; V27-T30 PolarHBondContact N-O 3.24Å; V27-T30 WeakPolarHBondContact O-CB 3.29Å; V27-T30 PolarHBondContact O-N 3.22Å; V27-F32 HydrophobicContact CG2-CD1 3.95Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.28Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.25Å; V27-Y170 HydrophobicContact CG2-CD2 3.93Å; V27-Y170 HydrophobicContact CG2-CG 4.42Å; V27-L171 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.37Å
28D96.8Very high98Very high39 Ų3940.8 Ų40.821%0.20920%0.204CC..THydrogen-bonded Turntrans48.8-126.7-164.8-56.2-40.7000110.5H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.32Å; H2-D28 IonicContact CE1-OD2 3.07Å; H2-D28 IonicContact CG-OD2 3.14Å; H2-D28 IonicContact ND1-OD1 3.15Å; H2-D28 IonicContact ND1-OD2 2.57Å; H2-D28 PolarHBondContact ND1-OD2 3.15Å; S3-D28 PolarHBondContact N-OD1 3.24Å; S3-D28 PolarHBondContact O-N 3.1Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D96Very high98.1Very high160 Ų16037.6 Ų37.686%0.85619%0.194SC*.THydrogen-bonded Turntrans-91.28.8178.8-59.6-52.1000113.2V27V27-D29 PolarHBondContact O-N 2.77Å
30T97.7Very high98.1Very high59 Ų5942 Ų4236%0.36223%0.232SC..EExtended strand (participates in β ladder)trans-102.9113.7-176.6-57.10000111.4Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.47Å; V27-T30 PolarHBondContact N-O 3.24Å; V27-T30 WeakPolarHBondContact O-CB 3.29Å; V27-T30 PolarHBondContact O-N 3.22Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.17Å; T30-A48 HydrophobicContact CG2-CB 4.4Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å
31Q98.4Very high97.9Very high55 Ų5540.6 Ų40.626%0.25724%0.235SC..EExtended strand (participates in β ladder)trans-67.4127.7171.9-167.6-176.5-12.100110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; G25-Q31 WeakPolarHBondContact O-CA 3.23Å; G25-Q31 WeakPolarHBondContact O-CG 3.18Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 HydrophobicContact CD2-CG 4.49Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.28Å; Y26-Q31 HydrophobicContact CE2-CB 4.22Å; Y26-Q31 HydrophobicContact CE2-CG 4.02Å; Q31-V33 PolarHBondContact NE2-O 3.27Å; Q31-V33 VanDerWaalsContact NE2-O 3.15Å; Q31-R47 HydrophobicContact CG-CB 4.26Å; Q31-R47 CarbonylContact O-C 3.51Å
32F98.4Very high97.8Very high0 Ų044.6 Ų44.60%025%0.254CS..EExtended strand (participates in β ladder)trans-119.1-21.5-178.376.1-82.7000114.4M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.76Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.3Å; G25-F32 WeakPolarHBondContact O-CD1 3.49Å; G25-F32 PolarHBondContact O-N 3.48Å; V27-F32 HydrophobicContact CG2-CD1 3.95Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 3.17Å; F32-R47 PolarHBondContact O-N 2.88Å; F32-A48 HydrophobicContact CB-CB 4.14Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.06Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.03Å; 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 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 3.98Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.28Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.67Å; F32-Y170 HydrophobicContact CE2-CE2 3.67Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.72Å; F32-Y170 HydrophobicContact CZ-CE2 3.72Å
33V98.6Very high97.7Very high1 Ų147.7 Ų47.71%0.00626%0.263CS..EExtended strand (participates in β ladder)trans-139.7155.2175.9-72.40000112.8Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.93Å; V24-V33 WeakPolarHBondContact CA-O 3.27Å; G25-V33 PolarHBondContact N-O 3.45Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 3.27Å; Q31-V33 VanDerWaalsContact NE2-O 3.15Å; V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.73Å; V33-M44 HydrophobicContact CG1-CG 4.14Å; V33-M44 HydrophobicContact CG1-SD 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.12Å; V33-E45 WeakPolarHBondContact CA-O 3.37Å; V33-I51 HydrophobicContact CG1-CG1 4.45Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å
34R98.7Very high97.7Very high65 Ų6547.8 Ų47.825%0.24526%0.262CS..EExtended strand (participates in β ladder)trans-145.7142.1172.9-178177.1172.387.56.3111.1A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 WeakPolarHBondContact O-CA 3.4Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.14Å; R34-D36 IonicContact CZ-OD2 3.73Å; R34-D36 IonicContact NH2-OD2 2.69Å; R34-D36 PolarHBondContact NH2-OD2 3.04Å; R34-M44 VanDerWaalsContact C-SD 3.53Å; R34-E45 PolarHBondContact N-O 2.96Å; R34-E45 PolarHBondContact O-N 2.69Å; R34-R47 HydrophobicContact CB-CG 3.85Å
35F98.8Very high97.7Very high3 Ų349.7 Ų49.71%0.01327%0.269CS..EExtended strand (participates in β ladder)trans-127144.2164.2176.8-87.4000109.7F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.8Å; F21-F35 HydrophobicContact CD1-CD1 3.8Å; F21-F35 AromaticContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CE1-CD1 4.19Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å; A23-F35 HydrophobicContact CB-CB 4.4Å; A23-F35 PolarHBondContact N-O 3.47Å; A23-F35 PolarHBondContact O-N 2.92Å; F35-Q42 HydrophobicContact CE2-CB 4.34Å; F35-Q42 WeakPolarHBondContact CE2-O 3.38Å; F35-Q42 HydrophobicContact CZ-CB 4.39Å; F35-R43 WeakPolarHBondContact CD2-O 3.19Å; F35-M44 HydrophobicContact CB-CE 4.15Å; F35-M44 HydrophobicContact CB-SD 3.95Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.79Å; F35-V66 HydrophobicContact CD1-CG1 4.27Å; F35-V66 HydrophobicContact CD1-CG2 3.86Å; F35-V66 HydrophobicContact CD2-CB 4.46Å; F35-V66 HydrophobicContact CD2-CG1 3.31Å; F35-V66 HydrophobicContact CD2-CG2 4.29Å; F35-V66 HydrophobicContact CE2-CG1 3.69Å; F35-V66 HydrophobicContact CG-CB 4.36Å; F35-V66 HydrophobicContact CG-CG1 3.63Å; F35-V66 HydrophobicContact CG-CG2 3.72Å; F35-V66 HydrophobicContact CZ-CG1 4.33Å; F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.15Å
36D98.6Very high97.7Very high20 Ų2052 Ų5211%0.10729%0.285CS..EExtended strand (participates in β ladder)trans-140.3121.2173.9-162.1-30.5000109.5R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.65Å; R20-D36 IonicContact CZ-OD2 2.87Å; R20-D36 IonicContact NE-OD1 3.09Å; R20-D36 PolarHBondContact NE-OD1 3.41Å; R20-D36 VanDerWaalsContact NE-OD1 3.07Å; R20-D36 IonicContact NE-OD2 2.9Å; R20-D36 IonicContact NH2-OD1 3.96Å; R20-D36 PolarHBondContact NH2-OD1 2.99Å; R20-D36 IonicContact NH2-OD2 3.52Å; R20-D36 PolarHBondContact NH2-OD2 2.83Å; R34-D36 IonicContact CZ-OD2 3.73Å; R34-D36 IonicContact NH2-OD2 2.69Å; R34-D36 PolarHBondContact NH2-OD2 3.04Å; D36-D38 PolarHBondContact O-N 3.16Å; D36-D38 PolarHBondContact OD1-N 2.71Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å; D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.31Å; D36-A39 PolarHBondContact O-N 3.35Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S98.1Very high97.6Very high20 Ų2054.3 Ų54.314%0.1429%0.293CS..THydrogen-bonded Turntrans-66.3-21.4-179.268.10000113.1F21 Q42F21-S37 PolarHBondContact N-OG 3.27Å; F21-S37 PolarHBondContact O-N 2.71Å; F21-S37 PolarHBondContact O-OG 3.43Å; S37-Q42 PolarHBondContact O-NE2 3.07Å
38D97.4Very high97.5Very high80 Ų8054.6 Ų54.643%0.42830%0.295SS..THydrogen-bonded Turntrans-87.6-7178-71.31.6000112.3R13 R20 D36R13-D38 IonicContact CZ-OD1 2.78Å; R13-D38 IonicContact CZ-OD2 3.44Å; R13-D38 IonicContact NH1-OD1 3.55Å; R13-D38 PolarHBondContact NH1-OD1 2.87Å; R13-D38 IonicContact NH1-OD2 3.36Å; R13-D38 PolarHBondContact NH1-OD2 2.95Å; R13-D38 IonicContact NH2-OD1 3.84Å; R13-D38 PolarHBondContact NH2-OD1 2.86Å; R13-D38 IonicContact NH2-OD2 2.66Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 IonicContact CZ-OD2 2.84Å; R20-D38 IonicContact NE-OD2 3.49Å; R20-D38 PolarHBondContact NE-OD2 3.28Å; D36-D38 PolarHBondContact O-N 3.16Å; D36-D38 PolarHBondContact OD1-N 2.71Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å
39A97.2Very high97.5Very high30 Ų3057.6 Ų57.625%0.24832%0.317CS..SBendtrans-71.7146.8175.500000111.1D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.31Å; D36-A39 PolarHBondContact O-N 3.35Å; D36-A39 VanDerWaalsContact O-N 3.12Å; A39-S41 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 2.88Å; A39-Q42 WeakPolarHBondContact O-CG 3.48Å; A39-Q42 PolarHBondContact O-N 3.05Å
40A96.1Very high97.5Very high115 Ų11550.7 Ų50.795%0.9528%0.279SS*.SBendtrans-63.5-34.118000000113.3
41S93.5Very high97.5Very high57 Ų5747.9 Ų47.940%0.39926%0.261SS..SBendtrans-72.8-36.6178.357.80000112.1A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 2.88Å; S41-R43 WeakPolarHBondContact O-CG 3.38Å; S41-R43 PolarHBondContact O-N 3.23Å; S41-E45 PolarHBondContact OG-OE1 2.92Å; S41-E45 VanDerWaalsContact OG-OE1 3.08Å
42Q96.4Very high97.3Very high88 Ų8851.3 Ų51.341%0.41128%0.277SS..  trans42.651.1-167.5-57.6-174.2-23.200111.7F35 S37 A39 K67F35-Q42 HydrophobicContact CE2-CB 4.34Å; F35-Q42 WeakPolarHBondContact CE2-O 3.38Å; F35-Q42 HydrophobicContact CZ-CB 4.39Å; S37-Q42 PolarHBondContact O-NE2 3.07Å; A39-Q42 WeakPolarHBondContact O-CG 3.48Å; A39-Q42 PolarHBondContact O-N 3.05Å; Q42-K67 WeakPolarHBondContact O-CE 3.02Å; Q42-K67 PolarHBondContact O-NZ 3.41Å; Q42-K67 VanDerWaalsContact O-NZ 3.16Å
43R98.1Very high97.1Very high105 Ų10557.2 Ų57.240%0.39631%0.305SS..SBendtrans-119.6157.9176.9-66.1-173.568.9105.52.8110.7F35 S41 D60 T63F35-R43 WeakPolarHBondContact CD2-O 3.19Å; S41-R43 WeakPolarHBondContact O-CG 3.38Å; S41-R43 PolarHBondContact O-N 3.23Å; R43-D60 IonicContact CZ-OD1 3.57Å; R43-D60 IonicContact NH1-OD1 3.55Å; R43-D60 PolarHBondContact NH1-OD1 2.71Å; R43-D60 IonicContact NH2-OD1 3.93Å; R43-D60 PolarHBondContact NH2-OD1 3.44Å; R43-T63 HydrophobicContact CB-CG2 4.44Å; R43-T63 HydrophobicContact CG-CG2 4.31Å
44M98.4Very high97Very high12 Ų1257.7 Ų57.76%0.05931%0.307CS..  trans-69.8126.9164.4-169.964.378.400108.2V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.73Å; V33-M44 HydrophobicContact CG1-CG 4.14Å; V33-M44 HydrophobicContact CG1-SD 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.12Å; R34-M44 VanDerWaalsContact C-SD 3.53Å; F35-M44 HydrophobicContact CB-CE 4.15Å; F35-M44 HydrophobicContact CB-SD 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.34Å; M44-W59 HydrophobicContact CG-CE3 4.32Å; M44-W59 HydrophobicContact CG-CZ3 4.1Å; M44-E62 HydrophobicContact CB-CB 4.21Å; M44-E62 HydrophobicContact CG-CB 4.2Å; M44-T63 PolarHBondContact N-OG1 2.91Å; M44-V66 HydrophobicContact CE-CB 3.79Å; M44-V66 HydrophobicContact CE-CG1 3.99Å; M44-V66 HydrophobicContact CE-CG2 3.91Å
45E98.2Very high96.9Very high61 Ų6156 Ų5629%0.28531%0.311SS..EExtended strand (participates in β ladder)trans-116.7139-173.8-66.5175.2168.700111V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.37Å; R34-E45 PolarHBondContact N-O 2.96Å; R34-E45 PolarHBondContact O-N 2.69Å; S41-E45 PolarHBondContact OG-OE1 2.92Å; S41-E45 VanDerWaalsContact OG-OE1 3.08Å; E45-R47 IonicContact OE2-CZ 3.65Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.77Å
46P98.1Very high96.8Very high49 Ų4959.9 Ų59.932%0.31834%0.336SS..EExtended strand (participates in β ladder)trans-66.1145.6174.128.7-34.7000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.6Å; P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.92Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.34Å
47R98.1Very high96.8Very high122 Ų12265.7 Ų65.746%0.4636%0.362SS..  trans-130.30.9175.8-59.9-64.9170.1174.7-2.4113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.26Å; Q31-R47 CarbonylContact O-C 3.51Å; F32-R47 PolarHBondContact O-N 2.88Å; R34-R47 HydrophobicContact CB-CG 3.85Å; E45-R47 IonicContact OE2-CZ 3.65Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.77Å
48A96.8Very high96.8Very high5 Ų565.9 Ų65.94%0.04136%0.36CS..SBendtrans-138.4145173.100000110.7T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.4Å; F32-A48 HydrophobicContact CB-CB 4.14Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.02Å; A48-W50 PolarHBondContact O-N 3.12Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.31Å
49P96.1Very high96.8Very high103 Ų10363.5 Ų63.567%0.66935%0.345SS*.G310 helixtrans-59.2-36.5-175.8-26.234.7000113.9I51 E52P49-I51 PolarHBondContact O-N 2.95Å; P49-E52 WeakPolarHBondContact O-CB 3.21Å; P49-E52 PolarHBondContact O-N 2.88Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W95.4Very high96.9Very high15 Ų1566.2 Ų66.26%0.05736%0.356CS..G310 helixtrans-71.2-13.3-175.953.8-105.5000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.28Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.06Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.03Å; 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 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.02Å; A48-W50 PolarHBondContact O-N 3.12Å; W50-Q53 WeakPolarHBondContact O-CG 3.43Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.97Å; W50-Y170 HydrophobicContact CZ3-CD1 3.97Å; W50-Y170 AromaticContact CZ3-CG 3.78Å; W50-Y170 HydrophobicContact CZ3-CG 3.78Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.45Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CH2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.9Å; W50-L178 HydrophobicContact CZ2-CD2 4.3Å
51I97.2Very high97Very high0 Ų066 Ų660%034%0.335CS..G310 helixtrans-89.6-17.8173.1-162.272.2000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 3.98Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.28Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.45Å; P46-I51 HydrophobicContact CB-CG2 3.6Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.31Å; P49-I51 PolarHBondContact O-N 2.95Å; I51-Q53 PolarHBondContact O-N 3.2Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.6Å; I51-E54 HydrophobicContact CG1-CG 4.04Å; I51-E54 VanDerWaalsContact O-CB 3.27Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.35Å; I51-E54 PolarHBondContact O-N 3.42Å; I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.71Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.98Å; I51-W59 HydrophobicContact CG2-CZ2 4.35Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; I51-Y170 HydrophobicContact CD1-CD1 3.71Å; I51-Y170 HydrophobicContact CD1-CE1 3.45Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.45Å
52E95.4Very high97.2Very high126 Ų12664.4 Ų64.459%0.58932%0.321SS*.THydrogen-bonded Turntrans-65.8-19.8-178.4-63.7179.7-169.100113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.21Å; P49-E52 PolarHBondContact O-N 2.88Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 3.4Å
53Q94.3Very high97.3Very high124 Ų12460.6 Ų60.658%0.57930%0.304SS*.THydrogen-bonded Turntrans-71.7-11.2174.270.6-175.143.800113.8W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.43Å; I51-Q53 PolarHBondContact O-N 3.2Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 PolarHBondContact NE2-OD1 3.11Å
54E96.3Very high97.3Very high11 Ų1157.6 Ų57.65%0.05131%0.306CS..SBendtrans-65.3137.7174.5-69.1-62.215100111.3I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.6Å; I51-E54 HydrophobicContact CG1-CG 4.04Å; I51-E54 VanDerWaalsContact O-CB 3.27Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.35Å; I51-E54 PolarHBondContact O-N 3.42Å; E52-E54 PolarHBondContact O-N 3.4Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.09Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.86Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.01Å; E54-Y58 HydrophobicContact CG-CG 4.07Å; E54-W59 HydrophobicContact CB-CZ2 4.28Å; E54-W59 PolarHBondContact O-NE1 3.01Å; E54-W59 VanDerWaalsContact O-NE1 3.07Å; E54-R169 VanDerWaalsContact CD-CZ 3.48Å; E54-R169 IonicContact OE1-CZ 3.13Å; E54-R169 IonicContact OE1-NE 2.71Å; E54-R169 PolarHBondContact OE1-NE 3.21Å; E54-R169 IonicContact OE1-NH2 3.62Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 2.71Å; E54-R169 IonicContact OE2-NE 3.43Å; E54-R169 IonicContact OE2-NH1 3.45Å; E54-R169 IonicContact OE2-NH2 2.75Å; E54-R169 PolarHBondContact OE2-NH2 2.92Å; E54-N173 PolarHBondContact OE1-ND2 2.99Å; E54-N173 VanDerWaalsContact OE1-ND2 3.17Å
55G96.8Very high97.3Very high31 Ų3161.5 Ų61.532%0.3232%0.322SS..  trans-70.5166-177.300000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 3.23Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-Y58 VanDerWaalsContact O-N 3.14Å; G55-W59 PolarHBondContact O-N 2.76Å
56P97.1Very high97.3Very high84 Ų8459 Ų5955%0.54531%0.311SS..Hα-helixtrans-57.9-33.4-18023.7-32.4000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.32Å; P56-Y58 PolarHBondContact O-N 2.9Å; P56-W59 PolarHBondContact O-N 2.78Å; P56-D60 PolarHBondContact O-N 3.45Å
57E97.8Very high97.3Very high142 Ų14260.5 Ų60.566%0.66431%0.313SS*.Hα-helixtrans-61.8-40178.7-6276.7-16800111.9G55 D60 E61G55-E57 PolarHBondContact O-N 3.23Å; E57-D60 PolarHBondContact O-N 2.69Å; E57-E61 VanDerWaalsContact O-CB 3.31Å; E57-E61 WeakPolarHBondContact O-CB 3.25Å; E57-E61 PolarHBondContact O-N 3.07Å
58Y97.4Very high97.3Very high23 Ų2357.5 Ų57.59%0.0931%0.314CS..Hα-helixtrans-60.7-47.9174.9170.5-91.2000110.6I51 E54 G55 P56 D60 E61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.09Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.86Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.01Å; E54-Y58 HydrophobicContact CG-CG 4.07Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-Y58 VanDerWaalsContact O-N 3.14Å; P56-Y58 VanDerWaalsContact C-N 3.32Å; P56-Y58 PolarHBondContact O-N 2.9Å; Y58-D60 PolarHBondContact O-N 2.82Å; Y58-E61 PolarHBondContact O-N 2.97Å; Y58-E62 HydrophobicContact CD1-CG 4.34Å; Y58-E62 HydrophobicContact CD2-CG 4.24Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.86Å; Y58-E62 HydrophobicContact CG-CG 4.46Å; Y58-E62 WeakPolarHBondContact O-CB 3.38Å; Y58-E62 WeakPolarHBondContact O-CG 3.46Å; Y58-E62 PolarHBondContact O-N 3.16Å; Y58-Y170 HydrophobicContact CE2-CE1 4.4Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 PolarHBondContact OH-OH 2.93Å
59W98.3Very high97.3Very high30 Ų3059.1 Ų59.111%0.11432%0.321CS..Hα-helixtrans-67.2-36.8-178.3-65.3112.5000113V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å; M44-W59 HydrophobicContact CB-CE3 4.34Å; M44-W59 HydrophobicContact CG-CE3 4.32Å; M44-W59 HydrophobicContact CG-CZ3 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.92Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.34Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.71Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.98Å; I51-W59 HydrophobicContact CG2-CZ2 4.35Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; E54-W59 HydrophobicContact CB-CZ2 4.28Å; E54-W59 PolarHBondContact O-NE1 3.01Å; E54-W59 VanDerWaalsContact O-NE1 3.07Å; G55-W59 PolarHBondContact O-N 2.76Å; P56-W59 PolarHBondContact O-N 2.78Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 3.28Å
60D98.3Very high97.4Very high88 Ų8854.9 Ų54.947%0.47129%0.293SS..Hα-helixtrans-66.8-43.7174.3-77.3-23.1000111.2R43 P56 E57 Y58 T63 G64R43-D60 IonicContact CZ-OD1 3.57Å; R43-D60 IonicContact NH1-OD1 3.55Å; R43-D60 PolarHBondContact NH1-OD1 2.71Å; R43-D60 IonicContact NH2-OD1 3.93Å; R43-D60 PolarHBondContact NH2-OD1 3.44Å; P56-D60 PolarHBondContact O-N 3.45Å; E57-D60 PolarHBondContact O-N 2.69Å; Y58-D60 PolarHBondContact O-N 2.82Å; D60-T63 PolarHBondContact O-N 3.07Å; D60-G64 PolarHBondContact O-N 3.35Å
61E98Very high97.6Very high109 Ų10959.1 Ų59.151%0.50931%0.314SS..Hα-helixtrans-62.9-50.6177.2-172.8-176.1164.600111.7E57 Y58 T63 G64 K65E57-E61 VanDerWaalsContact O-CB 3.31Å; E57-E61 WeakPolarHBondContact O-CB 3.25Å; E57-E61 PolarHBondContact O-N 3.07Å; Y58-E61 PolarHBondContact O-N 2.97Å; E61-T63 VanDerWaalsContact C-N 3.3Å; E61-T63 PolarHBondContact O-N 2.57Å; E61-G64 PolarHBondContact O-N 3.08Å; E61-G64 VanDerWaalsContact O-N 3.09Å; E61-K65 HydrophobicContact CG-CD 4.42Å; E61-K65 WeakPolarHBondContact O-CG 3.38Å; E61-K65 PolarHBondContact O-N 3.14Å; E61-K65 WeakPolarHBondContact OE1-CE 3.35Å; E61-K65 IonicContact OE1-NZ 3.57Å; E61-K65 PolarHBondContact OE1-NZ 3.21Å
62E98.1Very high97.6Very high25 Ų2562.5 Ų62.512%0.11734%0.335CS..Hα-helixtrans-64.5-36.1179.4-69.1-56.4114.500111.7M44 Y58 K65 V66M44-E62 HydrophobicContact CB-CB 4.21Å; M44-E62 HydrophobicContact CG-CB 4.2Å; Y58-E62 HydrophobicContact CD1-CG 4.34Å; Y58-E62 HydrophobicContact CD2-CG 4.24Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.86Å; Y58-E62 HydrophobicContact CG-CG 4.46Å; Y58-E62 WeakPolarHBondContact O-CB 3.38Å; Y58-E62 WeakPolarHBondContact O-CG 3.46Å; Y58-E62 PolarHBondContact O-N 3.16Å; E62-K65 PolarHBondContact O-N 3.26Å; E62-K65 WeakPolarHBondContact OE1-CD 3.04Å; E62-K65 IonicContact OE1-NZ 3.64Å; E62-K65 PolarHBondContact OE1-NZ 2.83Å; E62-V66 WeakPolarHBondContact O-CB 3.25Å; E62-V66 WeakPolarHBondContact O-CG1 3.38Å; E62-V66 PolarHBondContact O-N 3.12Å
63T98.6Very high97.7Very high8 Ų856.5 Ų56.55%0.04931%0.307CS..Hα-helixtrans-64.2-40.3172.1-63.10000111.6R43 M44 W59 D60 E61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.44Å; R43-T63 HydrophobicContact CG-CG2 4.31Å; M44-T63 PolarHBondContact N-OG1 2.91Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 3.28Å; D60-T63 PolarHBondContact O-N 3.07Å; E61-T63 VanDerWaalsContact C-N 3.3Å; E61-T63 PolarHBondContact O-N 2.57Å; T63-V66 WeakPolarHBondContact O-CG1 3.13Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CB 3.15Å; T63-K67 VanDerWaalsContact O-CG 3.29Å; T63-K67 WeakPolarHBondContact O-CG 3.2Å; T63-K67 PolarHBondContact O-N 2.67Å; T63-K67 VanDerWaalsContact O-N 3.13Å
64G98.6Very high97.8Very high42 Ų4253.4 Ų53.443%0.43329%0.29SS..Hα-helixtrans-62.6-49.6175.600000112.2D60 E61 V66 K67 A68D60-G64 PolarHBondContact O-N 3.35Å; E61-G64 PolarHBondContact O-N 3.08Å; E61-G64 VanDerWaalsContact O-N 3.09Å; G64-V66 PolarHBondContact O-N 3.15Å; G64-K67 PolarHBondContact O-N 3.35Å; G64-A68 PolarHBondContact O-N 3.38Å
65K97.8Very high97.9Very high93 Ų9358.4 Ų58.440%0.40431%0.313SS..Hα-helixtrans-59.3-47.7178.7-71.2173.1-173.6158.40112.2E61 E62 K67 A68 H69E61-K65 HydrophobicContact CG-CD 4.42Å; E61-K65 WeakPolarHBondContact O-CG 3.38Å; E61-K65 PolarHBondContact O-N 3.14Å; E61-K65 WeakPolarHBondContact OE1-CE 3.35Å; E61-K65 IonicContact OE1-NZ 3.57Å; E61-K65 PolarHBondContact OE1-NZ 3.21Å; E62-K65 PolarHBondContact O-N 3.26Å; E62-K65 WeakPolarHBondContact OE1-CD 3.04Å; E62-K65 IonicContact OE1-NZ 3.64Å; E62-K65 PolarHBondContact OE1-NZ 2.83Å; K65-K67 VanDerWaalsContact C-N 3.32Å; K65-K67 PolarHBondContact O-N 3.1Å; K65-A68 PolarHBondContact O-N 2.87Å; K65-H69 PolarHBondContact O-N 2.74Å
66V98.3Very high97.9Very high8 Ų859 Ų595%0.04831%0.309CS..Hα-helixtrans-69.1-31.2-177.775.80000112.3F21 A23 F35 M44 E62 T63 G64 S70F21-V66 HydrophobicContact CD1-CG2 4.48Å; F21-V66 HydrophobicContact CE1-CG2 3.61Å; F21-V66 HydrophobicContact CZ-CG2 4.39Å; A23-V66 HydrophobicContact CB-CG2 3.77Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.79Å; F35-V66 HydrophobicContact CD1-CG1 4.27Å; F35-V66 HydrophobicContact CD1-CG2 3.86Å; F35-V66 HydrophobicContact CD2-CB 4.46Å; F35-V66 HydrophobicContact CD2-CG1 3.31Å; F35-V66 HydrophobicContact CD2-CG2 4.29Å; F35-V66 HydrophobicContact CE2-CG1 3.69Å; F35-V66 HydrophobicContact CG-CB 4.36Å; F35-V66 HydrophobicContact CG-CG1 3.63Å; F35-V66 HydrophobicContact CG-CG2 3.72Å; F35-V66 HydrophobicContact CZ-CG1 4.33Å; M44-V66 HydrophobicContact CE-CB 3.79Å; M44-V66 HydrophobicContact CE-CG1 3.99Å; M44-V66 HydrophobicContact CE-CG2 3.91Å; E62-V66 WeakPolarHBondContact O-CB 3.25Å; E62-V66 WeakPolarHBondContact O-CG1 3.38Å; E62-V66 PolarHBondContact O-N 3.12Å; T63-V66 WeakPolarHBondContact O-CG1 3.13Å; G64-V66 PolarHBondContact O-N 3.15Å; V66-S70 PolarHBondContact O-N 3.07Å
67K98.4Very high97.9Very high81 Ų8155.3 Ų55.335%0.35228%0.284SS..Hα-helixtrans-69.2-39.3171.6-76.8-178.9178.9-179.90112.4F35 Q42 T63 G64 K65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.15Å; Q42-K67 WeakPolarHBondContact O-CE 3.02Å; Q42-K67 PolarHBondContact O-NZ 3.41Å; Q42-K67 VanDerWaalsContact O-NZ 3.16Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CB 3.15Å; T63-K67 VanDerWaalsContact O-CG 3.29Å; T63-K67 WeakPolarHBondContact O-CG 3.2Å; T63-K67 PolarHBondContact O-N 2.67Å; T63-K67 VanDerWaalsContact O-N 3.13Å; G64-K67 PolarHBondContact O-N 3.35Å; K65-K67 VanDerWaalsContact C-N 3.32Å; K65-K67 PolarHBondContact O-N 3.1Å; K67-S70 PolarHBondContact O-N 2.84Å; K67-S70 PolarHBondContact O-OG 2.04Å; K67-Q71 PolarHBondContact O-N 2.84Å
68A98.3Very high97.9Very high60 Ų6054 Ų5450%0.49627%0.274SS..Hα-helixtrans-62.5-45.7173.500000110.9G64 K65 S70 Q71 T72G64-A68 PolarHBondContact O-N 3.38Å; K65-A68 PolarHBondContact O-N 2.87Å; A68-S70 VanDerWaalsContact C-N 3.35Å; A68-S70 PolarHBondContact O-N 3.06Å; A68-Q71 PolarHBondContact O-N 3.25Å; A68-T72 PolarHBondContact O-N 3.48Å; A68-T72 VanDerWaalsContact O-N 3.07Å; A68-T72 PolarHBondContact O-OG1 3.01Å
69H97.8Very high97.9Very high38 Ų3854.4 Ų54.418%0.17628%0.277CS..Hα-helixtrans-57.2-45.9175.2-168.6155.3000111.4S8 F21 K65 Q71 T72 D73 M96S8-H69 PolarHBondContact OG-NE2 3.08Å; F21-H69 AromaticContact CE2-CD2 3.67Å; F21-H69 HydrophobicContact CZ-CB 4.22Å; F21-H69 AromaticContact CZ-CD2 3.76Å; F21-H69 AromaticContact CZ-CG 3.86Å; K65-H69 PolarHBondContact O-N 2.74Å; H69-Q71 VanDerWaalsContact C-N 3.26Å; H69-Q71 PolarHBondContact O-N 3.01Å; H69-T72 WeakPolarHBondContact O-CB 3.05Å; H69-T72 PolarHBondContact O-N 3.18Å; H69-D73 IonicContact CD2-OD1 2.8Å; H69-D73 IonicContact CD2-OD2 3.42Å; H69-D73 IonicContact NE2-OD1 3.13Å; H69-D73 IonicContact NE2-OD2 3.25Å; H69-D73 PolarHBondContact O-N 2.88Å; H69-M96 WeakPolarHBondContact CE1-CE 3.46Å; H69-M96 VanDerWaalsContact CE1-SD 3.54Å; H69-M96 WeakPolarHBondContact NE2-CE 3.38Å
70S97.9Very high97.8Very high14 Ų1453.3 Ų53.310%0.09827%0.274CS..Hα-helixtrans-60.2-34.7-179.980.80000113.3F21 V66 K67 A68 R74F21-S70 VanDerWaalsContact CG-CB 3.42Å; V66-S70 PolarHBondContact O-N 3.07Å; K67-S70 PolarHBondContact O-N 2.84Å; K67-S70 PolarHBondContact O-OG 2.04Å; A68-S70 VanDerWaalsContact C-N 3.35Å; A68-S70 PolarHBondContact O-N 3.06Å; S70-R74 WeakPolarHBondContact O-CB 3.41Å; S70-R74 PolarHBondContact O-N 3.43Å
71Q97.9Very high97.8Very high104 Ų10450.3 Ų50.349%0.48626%0.258SS..Hα-helixtrans-70.2-41.2173.5-63.3-51.4-51.100112.2K67 A68 H69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.84Å; A68-Q71 PolarHBondContact O-N 3.25Å; H69-Q71 VanDerWaalsContact C-N 3.26Å; H69-Q71 PolarHBondContact O-N 3.01Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.98Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 2.94Å; Q71-E75 PolarHBondContact O-N 2.88Å; Q71-E75 VanDerWaalsContact O-N 3.1Å
72T97.7Very high97.7Very high71 Ų7152.4 Ų52.444%0.43626%0.261SS..Hα-helixtrans-59.4-44.6173.9-60.40000111.3A68 H69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.48Å; A68-T72 VanDerWaalsContact O-N 3.07Å; A68-T72 PolarHBondContact O-OG1 3.01Å; H69-T72 WeakPolarHBondContact O-CB 3.05Å; H69-T72 PolarHBondContact O-N 3.18Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 2.84Å; T72-E75 PolarHBondContact O-N 3.46Å; T72-E75 VanDerWaalsContact O-N 3.17Å; T72-N76 WeakPolarHBondContact O-CB 3.33Å; T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 2.95Å; T72-N76 PolarHBondContact O-ND2 2.8Å
73D97.6Very high97.7Very high0 Ų053.3 Ų53.30%026%0.264CS..Hα-helixtrans-67.5-34.8179.4-90.412.6000112.9F21 H69 Q71 E75 N76 L77 L94F21-D73 HydrophobicContact CD2-CB 4.15Å; F21-D73 HydrophobicContact CE2-CB 4.12Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.17Å; H69-D73 IonicContact CD2-OD1 2.8Å; H69-D73 IonicContact CD2-OD2 3.42Å; H69-D73 IonicContact NE2-OD1 3.13Å; H69-D73 IonicContact NE2-OD2 3.25Å; H69-D73 PolarHBondContact O-N 2.88Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.98Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 2.91Å; D73-N76 PolarHBondContact O-N 2.64Å; D73-L77 WeakPolarHBondContact O-CG 3.34Å; D73-L77 PolarHBondContact O-N 2.84Å; D73-L94 HydrophobicContact CB-CD2 4.19Å
74R97.2Very high97.6Very high60 Ų6056.1 Ų56.123%0.22627%0.274CS..Hα-helixtrans-60.4-42.2171.2175.4-174177.7-158.90.7111.7E18 P19 S70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NE 3.33Å; E18-R74 IonicContact OE1-CZ 3.65Å; E18-R74 VanDerWaalsContact OE1-CZ 3.28Å; E18-R74 IonicContact OE1-NE 2.71Å; E18-R74 IonicContact OE1-NH2 3.44Å; E18-R74 PolarHBondContact OE1-NH2 2.94Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 2.69Å; E18-R74 IonicContact OE2-NE 3.69Å; E18-R74 PolarHBondContact OE2-NE 3.1Å; E18-R74 IonicContact OE2-NH2 3.78Å; E18-R74 PolarHBondContact OE2-NH2 2.79Å; E18-R74 VanDerWaalsContact OE2-NH2 3.13Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.18Å; S70-R74 WeakPolarHBondContact O-CB 3.41Å; S70-R74 PolarHBondContact O-N 3.43Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 2.94Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 2.84Å; R74-R78 VanDerWaalsContact NE-NH2 3.11Å
75E97.3Very high97.5Very high115 Ų11561.4 Ų61.454%0.53729%0.292SS..Hα-helixtrans-68.9-42.2174.8-171.9175179.800111.8Q71 T72 D73 L77 R78 I79Q71-E75 PolarHBondContact O-N 2.88Å; Q71-E75 VanDerWaalsContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 3.46Å; T72-E75 VanDerWaalsContact O-N 3.17Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 2.91Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.49Å; E75-R78 WeakPolarHBondContact O-CA 3.24Å; E75-R78 WeakPolarHBondContact O-CB 3.11Å; E75-R78 PolarHBondContact O-N 3.01Å; E75-I79 HydrophobicContact CG-CD1 4.1Å; E75-I79 PolarHBondContact O-N 3.3Å
76N97.8Very high97.5Very high45 Ų4560 Ų6024%0.24129%0.287CS..Hα-helixtrans-60.2-38.8177.8-72.4-25.9000112.3T72 D73 R78 I79 A80 L94T72-N76 WeakPolarHBondContact O-CB 3.33Å; T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 2.95Å; T72-N76 PolarHBondContact O-ND2 2.8Å; D73-N76 PolarHBondContact O-N 2.64Å; N76-R78 VanDerWaalsContact C-N 3.31Å; N76-R78 PolarHBondContact O-N 2.85Å; N76-I79 PolarHBondContact O-N 2.92Å; N76-A80 WeakPolarHBondContact O-CB 3.26Å; N76-A80 PolarHBondContact O-N 3.03Å; N76-L94 HydrophobicContact CB-CD2 3.55Å
77L97.9Very high97.3Very high5 Ų563.3 Ų63.33%0.02631%0.311CS..Hα-helixtrans-58.1-42.3172.4-79.1168.1000111.8S10 P19 D73 E75 A80 L81 H92 L94 Y117S10-L77 VanDerWaalsContact OG-CD1 3.31Å; S10-L77 WeakPolarHBondContact OG-CD1 3.28Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.77Å; D73-L77 WeakPolarHBondContact O-CG 3.34Å; D73-L77 PolarHBondContact O-N 2.84Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 3.49Å; L77-A80 PolarHBondContact O-N 3.36Å; L77-L81 WeakPolarHBondContact O-CG 3.38Å; L77-L81 PolarHBondContact O-N 3.46Å; L77-L81 VanDerWaalsContact O-N 3.07Å; L77-H92 HydrophobicContact CD2-CB 4.28Å; L77-L94 HydrophobicContact CD2-CB 3.77Å; L77-L94 HydrophobicContact CG-CB 4.12Å; L77-Y117 HydrophobicContact CD2-CE2 4.13Å
78R96.4Very high96.9Very high115 Ų11567.5 Ų67.543%0.43433%0.332SS..Hα-helixtrans-67.7-35.7176.5-63.5172.1179.4153.4-1.2112.4R74 E75 N76 R82R74-R78 VanDerWaalsContact NE-NH2 3.11Å; E75-R78 WeakPolarHBondContact O-CA 3.24Å; E75-R78 WeakPolarHBondContact O-CB 3.11Å; E75-R78 PolarHBondContact O-N 3.01Å; N76-R78 VanDerWaalsContact C-N 3.31Å; N76-R78 PolarHBondContact O-N 2.85Å; R78-R82 PolarHBondContact O-N 2.87Å; R78-R82 PolarHBondContact O-NH1 2.99Å
79I97.4Very high96.6Very high32 Ų3268.7 Ų68.716%0.16434%0.341CS..Hα-helixtrans-66.5-46175.1-69.5164.6000110.2E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.1Å; E75-I79 PolarHBondContact O-N 3.3Å; N76-I79 PolarHBondContact O-N 2.92Å; I79-L81 PolarHBondContact O-N 2.89Å; I79-R82 VanDerWaalsContact CG1-NH2 3.26Å; I79-R82 WeakPolarHBondContact O-CB 3.45Å; I79-R82 PolarHBondContact O-N 3.4Å; I79-R82 VanDerWaalsContact O-N 3.12Å; I79-Y83 HydrophobicContact CG2-CD1 4.21Å; I79-Y83 HydrophobicContact CG2-CD2 4.01Å; I79-Y83 HydrophobicContact CG2-CE1 3.77Å; I79-Y83 HydrophobicContact CG2-CE2 3.55Å; I79-Y83 HydrophobicContact CG2-CG 4.33Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; I79-Y83 PolarHBondContact O-N 3.01Å
80A97.3Very high96.4Very high6 Ų668 Ų685%0.0534%0.344CS..Hα-helixtrans-59.7-45.6179.500000111.4N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.26Å; N76-A80 PolarHBondContact O-N 3.03Å; L77-A80 PolarHBondContact O-N 3.36Å; A80-R82 PolarHBondContact O-N 3.44Å; A80-Y83 PolarHBondContact O-N 3.5Å; A80-Y84 HydrophobicContact CB-CD2 4.5Å; A80-Y84 VanDerWaalsContact O-CD2 3.29Å; A80-Y84 WeakPolarHBondContact O-CD2 3.4Å; A80-Y84 PolarHBondContact O-N 2.89Å; A80-Y117 HydrophobicContact CB-CD1 4.39Å; A80-Y117 HydrophobicContact CB-CD2 3.96Å; A80-Y117 HydrophobicContact CB-CE1 4Å; A80-Y117 HydrophobicContact CB-CE2 3.54Å; A80-Y117 HydrophobicContact CB-CG 4.36Å
81L96.8Very high96.4Very high26 Ų2670.9 Ų70.914%0.13637%0.365CS..Hα-helixtrans-50.1-44.8173.7-76.4175000112.3L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.38Å; L77-L81 PolarHBondContact O-N 3.46Å; L77-L81 VanDerWaalsContact O-N 3.07Å; I79-L81 PolarHBondContact O-N 2.89Å; L81-N85 PolarHBondContact O-N 3.33Å; L81-N85 VanDerWaalsContact O-N 3.08Å; L81-Q86 HydrophobicContact CD2-CB 3.71Å; L81-Q86 PolarHBondContact O-N 2.8Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.45Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.41Å
82R97.1Very high96.4Very high152 Ų15266.7 Ų66.757%0.57435%0.345SS*.Hα-helixtrans-69.5-42178.2-67.6-170.5-63.1-89.77.2112.6R78 I79 A80 Y84 N85R78-R82 PolarHBondContact O-N 2.87Å; R78-R82 PolarHBondContact O-NH1 2.99Å; I79-R82 VanDerWaalsContact CG1-NH2 3.26Å; I79-R82 WeakPolarHBondContact O-CB 3.45Å; I79-R82 PolarHBondContact O-N 3.4Å; I79-R82 VanDerWaalsContact O-N 3.12Å; A80-R82 PolarHBondContact O-N 3.44Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 3.19Å; R82-N85 PolarHBondContact O-N 3.48Å
83Y97.6Very high96.4Very high45 Ų4565 Ų6518%0.17634%0.335CS..Hα-helixtrans-64.7-34.4-179.9-71.2-5.1000112.6I79 A80 Y122 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.21Å; I79-Y83 HydrophobicContact CG2-CD2 4.01Å; I79-Y83 HydrophobicContact CG2-CE1 3.77Å; I79-Y83 HydrophobicContact CG2-CE2 3.55Å; I79-Y83 HydrophobicContact CG2-CG 4.33Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; I79-Y83 PolarHBondContact O-N 3.01Å; A80-Y83 PolarHBondContact O-N 3.5Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.48Å; Y83-A138 HydrophobicContact CD2-CB 4.44Å; Y83-I141 HydrophobicContact CD1-CD1 4.22Å; Y83-I141 HydrophobicContact CE1-CD1 4.35Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.13Å; Y83-I141 HydrophobicContact CE2-CG2 4.17Å; Y83-I141 HydrophobicContact CG-CD1 4.39Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.39Å; Y83-K145 PolarHBondContact OH-NZ 2.8Å
84Y97.4Very high96.5Very high67 Ų6765.4 Ų65.426%0.26334%0.337SS..THydrogen-bonded Turntrans-95.42.6-179.9-69.8-73.2000114A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.5Å; A80-Y84 VanDerWaalsContact O-CD2 3.29Å; A80-Y84 WeakPolarHBondContact O-CD2 3.4Å; A80-Y84 PolarHBondContact O-N 2.89Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 3.19Å; Y84-Q86 PolarHBondContact O-N 3.44Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CG 4.38Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 AromaticContact CE2-CE2 4Å; Y84-Y122 HydrophobicContact CE2-CE2 4Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.43Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.02Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.98Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.6Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N96.7Very high96.6Very high152 Ų15266.1 Ų66.181%0.81334%0.343SS*.THydrogen-bonded Turntrans51.640.5-175.6-56.8-58.3000113L81 R82L81-N85 PolarHBondContact O-N 3.33Å; L81-N85 VanDerWaalsContact O-N 3.08Å; R82-N85 PolarHBondContact O-N 3.48Å
86Q96.4Very high96.6Very high65 Ų6561.3 Ų61.330%0.30432%0.321SS..  trans-90.5155.8-178.5-71.8166.2-37.500111.5L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.71Å; L81-Q86 PolarHBondContact O-N 2.8Å; Y84-Q86 PolarHBondContact O-N 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 3.16Å; Q86-H92 PolarHBondContact OE1-CE1 3.27Å; Q86-Y117 PolarHBondContact OE1-OH 2.87Å
87S94.1Very high96.7Very high77 Ų7760 Ų6054%0.53831%0.313SS..  trans-81.2151.5178.784.70000111.9A89 G90S87-A89 PolarHBondContact O-N 2.69Å; S87-A89 PolarHBondContact OG-N 3.3Å; S87-G90 PolarHBondContact O-N 2.94Å
88E91.1Very high96.7Very high169 Ų16961.2 Ų61.279%0.7932%0.318SS*.THydrogen-bonded Turntrans-71.2-9.2175.5-60.7-172166.200113.4P14 G90P14-E88 VanDerWaalsContact CB-O 3.32Å; P14-E88 WeakPolarHBondContact CB-O 3.32Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; E88-G90 VanDerWaalsContact C-N 3.33Å
89A92.3Very high96.8Very high84 Ų8455.8 Ų55.869%0.69430%0.298SS*.THydrogen-bonded Turntrans-79.7-17.6177.500000112.7S87S87-A89 PolarHBondContact O-N 2.69Å; S87-A89 PolarHBondContact OG-N 3.3Å
90G93.3Very high96.9Very high24 Ų2454.2 Ų54.225%0.24729%0.29CS..SBendtrans-77.814117800000113.1P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.3Å; S87-G90 PolarHBondContact O-N 2.94Å; E88-G90 VanDerWaalsContact C-N 3.33Å; G90-H92 PolarHBondContact O-CD2 3.42Å
91S97.1Very high96.9Very high75 Ų7555.5 Ų55.552%0.52430%0.296SS..  trans-85.3131.3165.5-178.60000108.9S12S12-S91 WeakPolarHBondContact O-CB 3.39Å; S12-S91 PolarHBondContact O-OG 2.66Å
92H98.3Very high97Very high15 Ų1554.3 Ų54.37%0.06929%0.289CS..  trans-131.4150.5-175.2-65.3-78.8000110.4V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.36Å; S12-H92 PolarHBondContact N-O 3.48Å; S12-H92 PolarHBondContact OG-N 3.36Å; S12-H92 PolarHBondContact OG-O 2.91Å; L77-H92 HydrophobicContact CD2-CB 4.28Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.45Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.41Å; Q86-H92 PolarHBondContact NE2-CE1 3.16Å; Q86-H92 PolarHBondContact OE1-CE1 3.27Å; G90-H92 PolarHBondContact O-CD2 3.42Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 WeakPolarHBondContact CB-OH 3.46Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 2.75Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.61Å; H92-D118 IonicContact CG-OD1 3.15Å; H92-D118 IonicContact CG-OD2 2.67Å; H92-D118 IonicContact ND1-OD1 3.54Å; H92-D118 IonicContact ND1-OD2 3.59Å; H92-D118 PolarHBondContact ND1-OD2 3.3Å
93T98.6Very high97Very high37 Ų3747.5 Ų47.523%0.22727%0.267CS..EExtended strand (participates in β ladder)trans-122.4126.1-177-56.70000110.5T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.82Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 WeakPolarHBondContact O-CA 2.92Å; V11-T93 HydrophobicContact CG2-CG2 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 WeakPolarHBondContact O-CA 3.16Å; T93-Y117 WeakPolarHBondContact O-CD2 3.16Å; T93-D118 PolarHBondContact N-OD1 2.67Å; T93-D118 PolarHBondContact O-N 3.24Å
94L98.8Very high96.8Very high8 Ų851.1 Ų51.14%0.04230%0.298CS..EExtended strand (participates in β ladder)trans-107.8131.6168.3-17669.6000108.3T9 S10 D73 N76 L77 Y115 Y117T9-L94 WeakPolarHBondContact CA-O 3.44Å; S10-L94 PolarHBondContact N-O 3.4Å; S10-L94 PolarHBondContact O-N 2.85Å; D73-L94 HydrophobicContact CB-CD2 4.19Å; N76-L94 HydrophobicContact CB-CD2 3.55Å; L77-L94 HydrophobicContact CD2-CB 3.77Å; L77-L94 HydrophobicContact CG-CB 4.12Å; L94-Y115 HydrophobicContact CD1-CD1 3.98Å; L94-Y115 HydrophobicContact CD2-CD1 4.5Å; L94-Y115 HydrophobicContact CD2-CE1 4.4Å; L94-Y115 HydrophobicContact CG-CD1 4.24Å; L94-Y117 HydrophobicContact CD1-CD2 4.33Å
95Q98.8Very high96.6Very high74 Ų7452 Ų5235%0.34631%0.308SS..EExtended strand (participates in β ladder)trans-125.7142.9176.8-58.8177-84.600109.3S8 T9 T93 Y115 A116S8-Q95 WeakPolarHBondContact O-CA 3.24Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-Y115 CarbonylContact O-C 3.45Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.33Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 3.06Å; Q95-A116 PolarHBondContact O-N 2.89Å
96M98.4Very high96.4Very high15 Ų1545.5 Ų45.57%0.07428%0.277CS..EExtended strand (participates in β ladder)trans-126.2142.3171-169.3-149.4-85.300109.2F7 S8 H69 F98 Q114 Y115F7-M96 WeakPolarHBondContact CA-O 3.25Å; S8-M96 PolarHBondContact N-O 3.05Å; S8-M96 PolarHBondContact O-N 2.82Å; S8-M96 VanDerWaalsContact O-N 3.1Å; S8-M96 VanDerWaalsContact OG-CB 3.29Å; S8-M96 WeakPolarHBondContact OG-CB 2.99Å; H69-M96 WeakPolarHBondContact CE1-CE 3.46Å; H69-M96 VanDerWaalsContact CE1-SD 3.54Å; H69-M96 WeakPolarHBondContact NE2-CE 3.38Å; M96-F98 HydrophobicContact CG-CD1 4.38Å; M96-F98 HydrophobicContact SD-CB 4.48Å; M96-F98 HydrophobicContact SD-CD1 3.33Å; M96-F98 WeakPolarHBondContact SD-CD1 3.12Å; M96-F98 HydrophobicContact SD-CE1 3.83Å; M96-F98 HydrophobicContact SD-CG 4.2Å; M96-Q114 CarbonylContact C-O 3.55Å; M96-Q114 WeakPolarHBondContact CA-O 3.37Å; M96-Y115 HydrophobicContact CB-CD1 3.98Å; M96-Y115 HydrophobicContact CB-CE1 3.93Å; M96-Y115 HydrophobicContact CB-CG 4.49Å; M96-Y115 HydrophobicContact CE-CE1 3.7Å; M96-Y115 HydrophobicContact CE-CE2 3.71Å; M96-Y115 WeakPolarHBondContact CE-OH 3.45Å; M96-Y115 HydrophobicContact CG-CD1 4.16Å; M96-Y115 HydrophobicContact CG-CD2 4.16Å; M96-Y115 HydrophobicContact CG-CE1 3.97Å; M96-Y115 HydrophobicContact CG-CE2 3.94Å; M96-Y115 HydrophobicContact CG-CG 4.31Å
97M98.6Very high96.4Very high16 Ų1650.2 Ų50.28%0.07929%0.292CS..EExtended strand (participates in β ladder)trans-127.4130.3163.5-173.7-79.7-69.700109.2Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 4.09Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CG-CG 4.41Å; F7-M97 HydrophobicContact CZ-CG 3.94Å; M97-Y112 HydrophobicContact CE-CD1 3.88Å; M97-Y112 HydrophobicContact CE-CG 4Å; M97-Y112 HydrophobicContact SD-CG 4.42Å; M97-H113 WeakPolarHBondContact O-CA 3.41Å; M97-Q114 HydrophobicContact CB-CG 3.97Å; M97-Q114 VanDerWaalsContact CE-CD 3.41Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 VanDerWaalsContact CE-NE2 3.33Å; M97-Q114 PolarHBondContact N-O 3.4Å; M97-Q114 PolarHBondContact O-N 3.34Å
98F98.6Very high96.6Very high32 Ų3249.4 Ų49.414%0.1428%0.279CS..EExtended strand (participates in β ladder)trans-143.9158.2172.470.4-79.9000111.3Y6 M96 Y112 H113 Y158Y6-F98 VanDerWaalsContact CB-CZ 3.44Å; Y6-F98 AromaticContact CD2-CE2 3.81Å; Y6-F98 HydrophobicContact CD2-CE2 3.81Å; Y6-F98 AromaticContact CD2-CZ 3.89Å; Y6-F98 HydrophobicContact CD2-CZ 3.89Å; Y6-F98 HydrophobicContact CG-CE1 4.2Å; Y6-F98 HydrophobicContact CG-CE2 4.16Å; Y6-F98 AromaticContact CG-CZ 3.75Å; Y6-F98 HydrophobicContact CG-CZ 3.75Å; Y6-F98 PolarHBondContact N-O 2.8Å; Y6-F98 PolarHBondContact O-N 2.91Å; M96-F98 HydrophobicContact CG-CD1 4.38Å; M96-F98 HydrophobicContact SD-CB 4.48Å; M96-F98 HydrophobicContact SD-CD1 3.33Å; M96-F98 WeakPolarHBondContact SD-CD1 3.12Å; M96-F98 HydrophobicContact SD-CE1 3.83Å; M96-F98 HydrophobicContact SD-CG 4.2Å; F98-Y112 WeakPolarHBondContact CA-O 3.24Å; F98-Y112 VanDerWaalsContact CB-O 3.32Å; F98-Y112 WeakPolarHBondContact CB-O 3.35Å; F98-H113 HydrophobicContact CB-CB 4.47Å; F98-Y158 AromaticContact CD2-CE1 3.71Å; F98-Y158 HydrophobicContact CD2-CE1 3.71Å; F98-Y158 AromaticContact CE2-CE1 3.75Å; F98-Y158 HydrophobicContact CE2-CE1 3.75Å; F98-Y158 AromaticContact CE2-CZ 3.83Å
99G98.7Very high97Very high0 Ų046.5 Ų46.50%027%0.268CS..EExtended strand (participates in β ladder)trans154.8-175.2-179.800000113.3M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.32Å; G99-G111 CarbonylContact O-C 3.6Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å; G99-Y112 PolarHBondContact N-O 2.78Å; G99-Y112 PolarHBondContact O-N 3.41Å; G99-L159 WeakPolarHBondContact O-CD2 3.48Å
100C98.8Very high97.2Very high0 Ų046.4 Ų46.40%025%0.25CC..EExtended strand (participates in β ladder)trans-137.2152.7-172.755.30000111.5S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.24Å; M4-C100 PolarHBondContact N-O 3.18Å; M4-C100 PolarHBondContact O-N 2.83Å; C100-F108 HydrophobicContact CB-CD2 4.43Å; C100-F108 HydrophobicContact CB-CE2 4.18Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 VanDerWaalsContact CA-O 3.25Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 2.87Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 2.88Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.48Å
101D98.6Very high97.5Very high32 Ų3245.5 Ų45.517%0.17124%0.241CC..EExtended strand (participates in β ladder)trans-112.9141.5171.1-58.8-11.6000109.2H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.44Å; S3-D101 VanDerWaalsContact CB-OD1 3.27Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å; R5-D101 IonicContact CZ-OD1 2.8Å; R5-D101 IonicContact NE-OD1 3.64Å; R5-D101 IonicContact NH2-OD1 3.69Å; R5-D101 PolarHBondContact NH2-OD1 3.38Å; R5-D101 IonicContact NH2-OD2 3.7Å; R5-D101 PolarHBondContact NH2-OD2 2.84Å; D101-L109 HydrophobicContact CB-CB 4.47Å; D101-L109 PolarHBondContact O-N 2.82Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.2Å; D101-R110 PolarHBondContact O-N 3.25Å; D101-Y112 WeakPolarHBondContact OD2-CE2 2.85Å; D101-Y112 PolarHBondContact OD2-OH 2.81Å; D101-Y112 VanDerWaalsContact OD2-OH 3.1Å
102V98.4Very high97.6Very high1 Ų144 Ų441%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-123.9147.8176.1-60.70000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.57Å; S1-V102 WeakPolarHBondContact CA-O 3.3Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.33Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.87Å; H2-V102 PolarHBondContact O-N 3.31Å; V102-R107 CarbonylContact C-O 3.53Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.48Å; V102-R107 WeakPolarHBondContact CB-O 3.14Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 3.93Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; V102-L167 HydrophobicContact CB-CD2 4.37Å; V102-L167 HydrophobicContact CG1-CD2 4Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.29Å
103G97.1Very high97.6Very high9 Ų943.8 Ų43.89%0.09322%0.223CC..  trans-68.8173.8176.400000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.08Å; G103-G106 WeakPolarHBondContact O-CA 3.41Å; G103-G106 PolarHBondContact O-N 2.88Å; G103-R107 PolarHBondContact N-O 2.88Å
104S93.3Very high97.6Very high121 Ų12145.8 Ų45.885%0.84623%0.23SC*.THydrogen-bonded Turntrans-62.9-22.3171.149.30000113
105D93.2Very high97.6Very high85 Ų8546.6 Ų46.646%0.45523%0.232SC..THydrogen-bonded Turntrans-85.25.5172.461.11.5000112.9G103 R107G103-D105 PolarHBondContact O-N 3.08Å; D105-R107 PolarHBondContact O-N 3.22Å; D105-R107 WeakPolarHBondContact OD1-CB 3.5Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 IonicContact OD1-NE 3.01Å; D105-R107 IonicContact OD2-CZ 2.67Å; D105-R107 IonicContact OD2-NE 3.85Å; D105-R107 PolarHBondContact OD2-NE 3.15Å; D105-R107 IonicContact OD2-NH2 3.99Å; D105-R107 PolarHBondContact OD2-NH2 3.48Å
106G92.6Very high97.6Very high17 Ų1743.9 Ų43.918%0.17522%0.222CC..SBendtrans70.46.7-179.400000114.5G103 R168G103-G106 WeakPolarHBondContact O-CA 3.41Å; G103-G106 PolarHBondContact O-N 2.88Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.11Å; G106-R168 PolarHBondContact O-NH2 2.87Å
107R96.6Very high97.6Very high163 Ų16343.7 Ų43.762%0.61522%0.221SC*.  trans-81.6149.7177.9-68.1-170.5-67.9150.80.4111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.53Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.48Å; V102-R107 WeakPolarHBondContact CB-O 3.14Å; G103-R107 PolarHBondContact N-O 2.88Å; D105-R107 PolarHBondContact O-N 3.22Å; D105-R107 WeakPolarHBondContact OD1-CB 3.5Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 IonicContact OD1-NE 3.01Å; D105-R107 IonicContact OD2-CZ 2.67Å; D105-R107 IonicContact OD2-NE 3.85Å; D105-R107 PolarHBondContact OD2-NE 3.15Å; D105-R107 IonicContact OD2-NH2 3.99Å; D105-R107 PolarHBondContact OD2-NH2 3.48Å; R107-L109 PolarHBondContact O-N 3.48Å
108F98.4Very high97.6Very high60 Ų6046.1 Ų46.126%0.26323%0.234SC..EExtended strand (participates in β ladder)trans-53.8130175-179.6-98.7000111C100 R110 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.43Å; C100-F108 HydrophobicContact CB-CE2 4.18Å; F108-R110 VanDerWaalsContact CE2-C 3.43Å; F108-R110 WeakPolarHBondContact CE2-O 3.45Å; F108-L129 HydrophobicContact CE1-CD1 3.87Å; F108-L129 HydrophobicContact CZ-CD1 3.59Å; F108-L159 WeakPolarHBondContact CD2-O 3.21Å; F108-L159 HydrophobicContact CE2-CB 4.32Å; F108-L159 WeakPolarHBondContact CE2-O 3.34Å; F108-E160 HydrophobicContact CD1-CG 4.26Å; F108-E160 HydrophobicContact CD2-CG 4.48Å; F108-E160 HydrophobicContact CE1-CG 4.18Å; F108-E160 HydrophobicContact CE2-CG 4.39Å; F108-E160 HydrophobicContact CG-CG 4.4Å; F108-E160 HydrophobicContact CZ-CG 4.24Å; F108-V164 HydrophobicContact CB-CG2 4.08Å; F108-V164 HydrophobicContact CD2-CG2 3.73Å; F108-V164 HydrophobicContact CG-CG2 4.4Å
109L97.9Very high97.5Very high109 Ų10947.4 Ų47.457%0.57126%0.257SS*.EExtended strand (participates in β ladder)trans-110.8-45.7172.9-68.4-179.3000111.7D101 R107D101-L109 HydrophobicContact CB-CB 4.47Å; D101-L109 PolarHBondContact O-N 2.82Å; R107-L109 PolarHBondContact O-N 3.48Å
110R98.1Very high97.5Very high81 Ų8155.1 Ų55.131%0.30629%0.29SS..EExtended strand (participates in β ladder)trans-157.2147.2-172.2-172.9171.5178.2115.51.4111.6C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 VanDerWaalsContact CA-O 3.25Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.2Å; D101-R110 PolarHBondContact O-N 3.25Å; F108-R110 VanDerWaalsContact CE2-C 3.43Å; F108-R110 WeakPolarHBondContact CE2-O 3.45Å; R110-Y112 HydrophobicContact CB-CE2 4.2Å; R110-Y112 WeakPolarHBondContact CD-OH 3.39Å; R110-Y112 HydrophobicContact CG-CD2 4.4Å; R110-Y112 HydrophobicContact CG-CE1 4.48Å; R110-Y112 HydrophobicContact CG-CE2 3.74Å; R110-Y112 VanDerWaalsContact NE-CZ 3.3Å; R110-Y112 PolarHBondContact NE-OH 2.84Å; R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 IonicContact CZ-OE1 3.08Å; R110-E127 IonicContact NH1-OE1 3.66Å; R110-E127 PolarHBondContact NH1-OE1 2.86Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 PolarHBondContact NH1-OE2 2.84Å; R110-E127 VanDerWaalsContact NH1-OE2 3.15Å; R110-E127 VanDerWaalsContact NH2-CD 3.32Å; R110-E127 VanDerWaalsContact NH2-CG 3.34Å; R110-E127 IonicContact NH2-OE1 3.73Å; R110-E127 PolarHBondContact NH2-OE1 3.13Å
111G98.5Very high97.5Very high5 Ų561.3 Ų61.35%0.05232%0.323CS..EExtended strand (participates in β ladder)trans-120.7153.617400000111.1G99G99-G111 CarbonylContact O-C 3.6Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å
112Y98.7Very high97.5Very high45 Ų4560.7 Ų60.718%0.17632%0.319CS..EExtended strand (participates in β ladder)trans-133.7137.3-178.7-60.3-94.3000109.5R5 M97 F98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.45Å; R5-Y112 PolarHBondContact NH2-OH 3.06Å; M97-Y112 HydrophobicContact CE-CD1 3.88Å; M97-Y112 HydrophobicContact CE-CG 4Å; M97-Y112 HydrophobicContact SD-CG 4.42Å; F98-Y112 WeakPolarHBondContact CA-O 3.24Å; F98-Y112 VanDerWaalsContact CB-O 3.32Å; F98-Y112 WeakPolarHBondContact CB-O 3.35Å; G99-Y112 PolarHBondContact N-O 2.78Å; G99-Y112 PolarHBondContact O-N 3.41Å; D101-Y112 WeakPolarHBondContact OD2-CE2 2.85Å; D101-Y112 PolarHBondContact OD2-OH 2.81Å; D101-Y112 VanDerWaalsContact OD2-OH 3.1Å; R110-Y112 HydrophobicContact CB-CE2 4.2Å; R110-Y112 WeakPolarHBondContact CD-OH 3.39Å; R110-Y112 HydrophobicContact CG-CD2 4.4Å; R110-Y112 HydrophobicContact CG-CE1 4.48Å; R110-Y112 HydrophobicContact CG-CE2 3.74Å; R110-Y112 VanDerWaalsContact NE-CZ 3.3Å; R110-Y112 PolarHBondContact NE-OH 2.84Å
113H98.6Very high97.5Very high10 Ų1060.8 Ų60.85%0.04632%0.319CS..EExtended strand (participates in β ladder)trans-155.9103.3168.8-169.994.6000108.1M97 F98 Y115 L125 W132 Q155M97-H113 WeakPolarHBondContact O-CA 3.41Å; F98-H113 HydrophobicContact CB-CB 4.47Å; H113-Y115 AromaticContact NE2-CE2 3.43Å; H113-Y115 WeakPolarHBondContact NE2-CE2 3.14Å; H113-L125 HydrophobicContact CB-CB 3.97Å; H113-L125 HydrophobicContact CB-CD2 4.14Å; H113-L125 WeakPolarHBondContact O-CB 3.46Å; H113-L125 PolarHBondContact O-N 2.98Å; H113-W132 AromaticContact CD2-CH2 3.63Å; H113-W132 AromaticContact CD2-CZ3 3.79Å; H113-Q155 PolarHBondContact CE1-OE1 3.09Å; H113-Q155 VanDerWaalsContact CE1-OE1 3.27Å; H113-Q155 PolarHBondContact ND1-OE1 3.34Å; H113-Q155 VanDerWaalsContact ND1-OE1 3.08Å
114Q98.6Very high97.6Very high78 Ų7861.8 Ų61.836%0.36433%0.326SS..EExtended strand (participates in β ladder)trans-141.5146.2-173.465.8-170.737.900111.7M96 M97 I123 A124M96-Q114 CarbonylContact C-O 3.55Å; M96-Q114 WeakPolarHBondContact CA-O 3.37Å; M97-Q114 HydrophobicContact CB-CG 3.97Å; M97-Q114 VanDerWaalsContact CE-CD 3.41Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 VanDerWaalsContact CE-NE2 3.33Å; M97-Q114 PolarHBondContact N-O 3.4Å; M97-Q114 PolarHBondContact O-N 3.34Å; Q114-I123 WeakPolarHBondContact CA-O 3.4Å; Q114-A124 HydrophobicContact CB-CB 3.85Å
115Y98.7Very high97.9Very high25 Ų2556.8 Ų56.810%0.09829%0.29CS..EExtended strand (participates in β ladder)trans-120146.7176-76.7-98000111L94 Q95 M96 H113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 3.98Å; L94-Y115 HydrophobicContact CD2-CD1 4.5Å; L94-Y115 HydrophobicContact CD2-CE1 4.4Å; L94-Y115 HydrophobicContact CG-CD1 4.24Å; Q95-Y115 CarbonylContact O-C 3.45Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.33Å; M96-Y115 HydrophobicContact CB-CD1 3.98Å; M96-Y115 HydrophobicContact CB-CE1 3.93Å; M96-Y115 HydrophobicContact CB-CG 4.49Å; M96-Y115 HydrophobicContact CE-CE1 3.7Å; M96-Y115 HydrophobicContact CE-CE2 3.71Å; M96-Y115 WeakPolarHBondContact CE-OH 3.45Å; M96-Y115 HydrophobicContact CG-CD1 4.16Å; M96-Y115 HydrophobicContact CG-CD2 4.16Å; M96-Y115 HydrophobicContact CG-CE1 3.97Å; M96-Y115 HydrophobicContact CG-CE2 3.94Å; M96-Y115 HydrophobicContact CG-CG 4.31Å; H113-Y115 AromaticContact NE2-CE2 3.43Å; H113-Y115 WeakPolarHBondContact NE2-CE2 3.14Å; Y115-Y122 WeakPolarHBondContact O-CB 3.29Å; Y115-Y122 PolarHBondContact O-N 3.41Å; Y115-I123 HydrophobicContact CD2-CG2 4.29Å; Y115-I123 PolarHBondContact N-O 3.23Å; Y115-I123 PolarHBondContact O-N 2.93Å; Y115-W146 AromaticContact CD2-CH2 3.86Å; Y115-W146 HydrophobicContact CD2-CH2 3.86Å; Y115-W146 AromaticContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CZ2 4.26Å; Y115-W146 HydrophobicContact CE2-CZ3 4.49Å
116A98.8Very high98.1Very high17 Ų1756.8 Ų56.814%0.1429%0.286CS..EExtended strand (participates in β ladder)trans-126.7146.116900000110.2Q95 K120Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 3.06Å; Q95-A116 PolarHBondContact O-N 2.89Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.42Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å
117Y98.8Very high98.4Very high12 Ų1262.6 Ų62.65%0.04731%0.309CS..EExtended strand (participates in β ladder)trans-126.2127.2176.7-174.3-116.3000109.6L77 A80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.13Å; A80-Y117 HydrophobicContact CB-CD1 4.39Å; A80-Y117 HydrophobicContact CB-CD2 3.96Å; A80-Y117 HydrophobicContact CB-CE1 4Å; A80-Y117 HydrophobicContact CB-CE2 3.54Å; A80-Y117 HydrophobicContact CB-CG 4.36Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CG 4.38Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Q86-Y117 PolarHBondContact OE1-OH 2.87Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 WeakPolarHBondContact CB-OH 3.46Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 2.75Å; T93-Y117 WeakPolarHBondContact O-CA 3.16Å; T93-Y117 WeakPolarHBondContact O-CD2 3.16Å; L94-Y117 HydrophobicContact CD1-CD2 4.33Å; Y117-G119 PolarHBondContact O-N 3.29Å; Y117-K120 PolarHBondContact N-O 3.39Å; Y117-K120 PolarHBondContact O-N 2.9Å
118D98.3Very high98.4Very high66 Ų6658.5 Ų58.535%0.35330%0.299SS..THydrogen-bonded Turntrans48.341.5-174.2-66.5-22.4000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.61Å; H92-D118 IonicContact CG-OD1 3.15Å; H92-D118 IonicContact CG-OD2 2.67Å; H92-D118 IonicContact ND1-OD1 3.54Å; H92-D118 IonicContact ND1-OD2 3.59Å; H92-D118 PolarHBondContact ND1-OD2 3.3Å; T93-D118 PolarHBondContact N-OD1 2.67Å; T93-D118 PolarHBondContact O-N 3.24Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.95Å
119G97.4Very high98.4Very high60 Ų6055.9 Ų55.962%0.61929%0.288SS*.THydrogen-bonded Turntrans77.27.117700000115.3Y117Y117-G119 PolarHBondContact O-N 3.29Å
120K98.4Very high98.4Very high161 Ų16159 Ų5970%0.729%0.292SS*.EExtended strand (participates in β ladder)trans-113145.9175.9-64.3178.6-178.1176.40110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.42Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å; Y117-K120 PolarHBondContact N-O 3.39Å; Y117-K120 PolarHBondContact O-N 2.9Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.95Å; K120-Y122 PolarHBondContact O-N 2.97Å
121D98.6Very high98.4Very high130 Ų13056.4 Ų56.470%0.69529%0.286SS*.EExtended strand (participates in β ladder)trans-52.2136.1173-69.2-12.7000110.4A135D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.11Å
122Y98.8Very high98.4Very high19 Ų1956.2 Ų56.28%0.07528%0.284CS..EExtended strand (participates in β ladder)trans-113.7-66.1178.2-179-108.2000110.4Y83 Y84 Y115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.48Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 AromaticContact CE2-CE2 4Å; Y84-Y122 HydrophobicContact CE2-CE2 4Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.43Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.02Å; Y115-Y122 WeakPolarHBondContact O-CB 3.29Å; Y115-Y122 PolarHBondContact O-N 3.41Å; K120-Y122 PolarHBondContact O-N 2.97Å; Y122-A135 WeakPolarHBondContact O-CB 3.21Å; Y122-A135 PolarHBondContact O-N 3.13Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.85Å; Y122-A139 HydrophobicContact CD2-CB 3.84Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 PolarHBondContact OH-OG1 3.16Å
123I98.8Very high98.4Very high4 Ų457.6 Ų57.62%0.02130%0.297CS..EExtended strand (participates in β ladder)trans-147.2140.9178.3-162.1174.2000110.5Q114 Y115 W132 T133 T142 K143 W146Q114-I123 WeakPolarHBondContact CA-O 3.4Å; Y115-I123 HydrophobicContact CD2-CG2 4.29Å; Y115-I123 PolarHBondContact N-O 3.23Å; Y115-I123 PolarHBondContact O-N 2.93Å; I123-W132 HydrophobicContact CD1-CB 4.16Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.23Å; I123-W132 HydrophobicContact CD1-CG 4.38Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CE3 4.07Å; I123-T133 CarbonylContact C-O 3.53Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T133 WeakPolarHBondContact CG1-O 3.42Å; I123-T142 HydrophobicContact CD1-CG2 4Å; I123-K143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4Å; I123-W146 HydrophobicContact CD1-CZ3 4.21Å; I123-W146 HydrophobicContact CG2-CH2 4.04Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å
124A98.8Very high98.4Very high29 Ų2958 Ų5824%0.2430%0.302CS..EExtended strand (participates in β ladder)trans-136.8137.2179.700000111.7Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.85Å; A124-W132 WeakPolarHBondContact O-CA 3.29Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 2.86Å
125L98.8Very high98.4Very high16 Ų1657.1 Ų57.18%0.08431%0.308CS..EExtended strand (participates in β ladder)trans-68.9129.9169.3-173.663.3000108.6H113 L129 W132 A152 Q155 L159H113-L125 HydrophobicContact CB-CB 3.97Å; H113-L125 HydrophobicContact CB-CD2 4.14Å; H113-L125 WeakPolarHBondContact O-CB 3.46Å; H113-L125 PolarHBondContact O-N 2.98Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 3.95Å; L125-W132 HydrophobicContact CB-CH2 3.98Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.45Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; L125-W132 VanDerWaalsContact N-CE3 3.35Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-Q155 HydrophobicContact CD2-CB 4.05Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å
126K98.6Very high98.4Very high86 Ų8658.6 Ų58.637%0.37432%0.318SS..  trans-74.4166.8177-63.8-163.5-154.71620111.1D128 L129 S131 T133K126-D128 PolarHBondContact O-N 3.49Å; K126-D128 VanDerWaalsContact O-N 3.13Å; K126-L129 PolarHBondContact O-N 3.29Å; K126-S131 WeakPolarHBondContact CB-O 3.31Å; K126-S131 VanDerWaalsContact CD-OG 3.22Å; K126-S131 WeakPolarHBondContact CD-OG 3.41Å; K126-S131 WeakPolarHBondContact CE-OG 3.44Å; K126-S131 WeakPolarHBondContact CG-O 3.25Å; K126-S131 PolarHBondContact N-O 3.33Å; K126-S131 PolarHBondContact NZ-OG 3.43Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.33Å; K126-T133 WeakPolarHBondContact CG-OG1 3.38Å
127E97.6Very high98.3Very high138 Ų13864.8 Ų64.865%0.64535%0.346SS*.THydrogen-bonded Turntrans-60.3-24.3-180-45.7-168.6170.900113.4R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 IonicContact CZ-OE1 3.08Å; R110-E127 IonicContact NH1-OE1 3.66Å; R110-E127 PolarHBondContact NH1-OE1 2.86Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 PolarHBondContact NH1-OE2 2.84Å; R110-E127 VanDerWaalsContact NH1-OE2 3.15Å; R110-E127 VanDerWaalsContact NH2-CD 3.32Å; R110-E127 VanDerWaalsContact NH2-CG 3.34Å; R110-E127 IonicContact NH2-OE1 3.73Å; R110-E127 PolarHBondContact NH2-OE1 3.13Å; E127-L129 PolarHBondContact O-N 3.34Å
128D97.7Very high98.3Very high78 Ų7864.7 Ų64.742%0.41735%0.347SS..THydrogen-bonded Turntrans-69.6-10.2174.865.814.9000113.6K126 R130 S131K126-D128 PolarHBondContact O-N 3.49Å; K126-D128 VanDerWaalsContact O-N 3.13Å; D128-R130 WeakPolarHBondContact O-CG 3.22Å; D128-R130 PolarHBondContact O-N 2.92Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-N 3.09Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 PolarHBondContact OD2-OG 2.67Å
129L98.1Very high98.3Very high5 Ų561.5 Ų61.53%0.02633%0.33CS..SBendtrans52.926.2-174.9-50.9178.8000113.9F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.87Å; F108-L129 HydrophobicContact CZ-CD1 3.59Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; K126-L129 PolarHBondContact O-N 3.29Å; E127-L129 PolarHBondContact O-N 3.34Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.94Å; L129-R156 HydrophobicContact CD1-CG 4.01Å; L129-L159 HydrophobicContact CD2-CD1 4.04Å; L129-E160 HydrophobicContact CD1-CG 4.14Å
130R97.8Very high98.3Very high174 Ų17461.4 Ų61.466%0.65731%0.314SS*.SBendtrans-131.1-29.8-174.9-71.2172.5-171.2-143.52.5112.2D128 A152D128-R130 WeakPolarHBondContact O-CG 3.22Å; D128-R130 PolarHBondContact O-N 2.92Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 2.9Å; R130-A152 WeakPolarHBondContact O-CB 3.42Å
131S97.8Very high98.3Very high26 Ų2656.8 Ų56.818%0.18230%0.296CS..  trans-122.9158.7-175.973.60000112.5K126 D128K126-S131 WeakPolarHBondContact CB-O 3.31Å; K126-S131 VanDerWaalsContact CD-OG 3.22Å; K126-S131 WeakPolarHBondContact CD-OG 3.41Å; K126-S131 WeakPolarHBondContact CE-OG 3.44Å; K126-S131 WeakPolarHBondContact CG-O 3.25Å; K126-S131 PolarHBondContact N-O 3.33Å; K126-S131 PolarHBondContact NZ-OG 3.43Å; D128-S131 PolarHBondContact OD1-N 3.09Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 PolarHBondContact OD2-OG 2.67Å
132W98.8Very high98.3Very high1 Ų151.3 Ų51.30%0.00427%0.267CS..EExtended strand (participates in β ladder)trans-114.5142.4-176.2-60.192.4000111.8H113 I123 A124 L125 K143 W146 V151 A152 Q155H113-W132 AromaticContact CD2-CH2 3.63Å; H113-W132 AromaticContact CD2-CZ3 3.79Å; I123-W132 HydrophobicContact CD1-CB 4.16Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.23Å; I123-W132 HydrophobicContact CD1-CG 4.38Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CE3 4.07Å; A124-W132 WeakPolarHBondContact O-CA 3.29Å; L125-W132 HydrophobicContact CB-CE3 3.95Å; L125-W132 HydrophobicContact CB-CH2 3.98Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.45Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; L125-W132 VanDerWaalsContact N-CE3 3.35Å; W132-K143 HydrophobicContact CB-CD 4.19Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 3.29Å; W132-K143 PolarHBondContact O-NZ 3.43Å; W132-W146 AromaticContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CZ3 4.3Å; W132-W146 AromaticContact CE2-CE3 3.65Å; W132-W146 AromaticContact CE3-CE3 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.79Å; W132-W146 HydrophobicContact CE3-CZ3 3.79Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.43Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.9Å; W132-W146 HydrophobicContact CZ2-CZ3 3.9Å; W132-W146 AromaticContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.29Å; W132-Q155 HydrophobicContact CH2-CG 4.26Å
133T98.7Very high98.3Very high75 Ų7552.3 Ų52.346%0.4627%0.272SS..EExtended strand (participates in β ladder)trans-100.1120.8164.8-60.10000108.2I123 A124 K126I123-T133 CarbonylContact C-O 3.53Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T133 WeakPolarHBondContact CG1-O 3.42Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 2.86Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.33Å; K126-T133 WeakPolarHBondContact CG-OG1 3.38Å
134A98.7Very high98.3Very high17 Ų1759.7 Ų59.714%0.1430%0.299CS..EExtended strand (participates in β ladder)trans-105.2133.8174.900000109.1A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.7Å; A134-Q140 HydrophobicContact CB-CG 4.2Å; A134-K143 HydrophobicContact CB-CB 4.23Å; A134-K143 HydrophobicContact CB-CD 4.16Å
135A98.5Very high98.3Very high60 Ų6064.1 Ų64.150%0.49631%0.313SS..SBendtrans-77.9-31.3-172.900000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.11Å; Y122-A135 WeakPolarHBondContact O-CB 3.21Å; Y122-A135 PolarHBondContact O-N 3.13Å
136D98.2Very high98.3Very high57 Ų5765.8 Ų65.831%0.30532%0.319SS..SBendtrans-149.1-176.3-178.16625.4000112.7Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 2.98Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.6Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.35Å; D136-A138 WeakPolarHBondContact OD1-CA 3.4Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 2.89Å; D136-A139 PolarHBondContact O-N 2.85Å; D136-A139 PolarHBondContact OD1-N 2.85Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.13Å
137M97.8Very high98.2Very high147 Ų14765.7 Ų65.772%0.72432%0.32SS*.Hα-helixtrans-64.5-29.9-178.8-69-58.2-63.400113.8
138A97.6Very high98.3Very high9 Ų963 Ų637%0.07432%0.32CS..Hα-helixtrans-69.6-46.6175.100000110.1Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.44Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.85Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.35Å; D136-A138 WeakPolarHBondContact OD1-CA 3.4Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 2.89Å; A138-Q140 PolarHBondContact O-N 3.25Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.44Å; A138-I141 PolarHBondContact O-N 2.8Å
139A98.4Very high98.3Very high0 Ų061.8 Ų61.80%032%0.322CS..Hα-helixtrans-61.5-30.4175.400000113.3Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.84Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; A134-A139 HydrophobicContact CB-CB 3.7Å; D136-A139 PolarHBondContact O-N 2.85Å; D136-A139 PolarHBondContact OD1-N 2.85Å; A139-I141 PolarHBondContact O-N 2.93Å; A139-T142 PolarHBondContact O-N 3.15Å; A139-K143 PolarHBondContact O-N 3.41Å
140Q98.6Very high98.3Very high57 Ų5766.7 Ų66.727%0.26634%0.344SS..Hα-helixtrans-60.8-31.1173-69.3-69.4-17.400112.5A134 D136 A138 K143 R144A134-Q140 HydrophobicContact CB-CG 4.2Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.13Å; A138-Q140 PolarHBondContact O-N 3.25Å; Q140-K143 PolarHBondContact O-N 3.47Å; Q140-R144 WeakPolarHBondContact O-CG 3.43Å; Q140-R144 PolarHBondContact O-N 3.13Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.3Very high98.3Very high65 Ų6559.4 Ų59.433%0.33332%0.319SS..Hα-helixtrans-66.2-46.3175.5-56170.8000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.22Å; Y83-I141 HydrophobicContact CE1-CD1 4.35Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.13Å; Y83-I141 HydrophobicContact CE2-CG2 4.17Å; Y83-I141 HydrophobicContact CG-CD1 4.39Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.39Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.44Å; A138-I141 PolarHBondContact O-N 2.8Å; A139-I141 PolarHBondContact O-N 2.93Å; I141-K145 WeakPolarHBondContact O-CG 3.25Å; I141-K145 PolarHBondContact O-N 3.35Å
142T98.4Very high98.4Very high15 Ų1558.5 Ų58.59%0.09231%0.313CS..Hα-helixtrans-61.3-46.6174.6-67.80000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 PolarHBondContact OH-OG1 3.16Å; I123-T142 HydrophobicContact CD1-CG2 4Å; A139-T142 PolarHBondContact O-N 3.15Å; T142-R144 PolarHBondContact O-N 3.49Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 3.27Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.28Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.4Å; T142-W146 HydrophobicContact CG2-CZ2 3.97Å; T142-W146 PolarHBondContact O-N 3.29Å
143K98.7Very high98.3Very high39 Ų3964.5 Ų64.517%0.1734%0.341CS..Hα-helixtrans-52.4-51178.9174.3171.4175.2174.30112I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.87Å; W132-K143 HydrophobicContact CB-CD 4.19Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 3.29Å; W132-K143 PolarHBondContact O-NZ 3.43Å; A134-K143 HydrophobicContact CB-CB 4.23Å; A134-K143 HydrophobicContact CB-CD 4.16Å; A139-K143 PolarHBondContact O-N 3.41Å; Q140-K143 PolarHBondContact O-N 3.47Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.98Å; K143-W146 PolarHBondContact O-N 3.33Å; K143-E147 WeakPolarHBondContact CE-OE1 3.37Å; K143-E147 HydrophobicContact CG-CG 4.33Å; K143-E147 IonicContact NZ-OE1 3.76Å; K143-E147 WeakPolarHBondContact O-CB 3.41Å; K143-E147 WeakPolarHBondContact O-CG 3.39Å; K143-E147 PolarHBondContact O-N 2.84Å
144R98.6Very high98.3Very high159 Ų15966.7 Ų66.760%0.635%0.347SS*.Hα-helixtrans-60-41.1179.4-69.5172-169.6162.53.4112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.43Å; Q140-R144 PolarHBondContact O-N 3.13Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.49Å; R144-A148 WeakPolarHBondContact O-CB 3.26Å; R144-A148 PolarHBondContact O-N 3.39Å
145K98.1Very high98.2Very high122 Ų12267.8 Ų67.853%0.5335%0.349SS..Hα-helixtrans-63.7-44176.6-70.7178.1176.4-178.90111.4Y83 I141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.8Å; I141-K145 WeakPolarHBondContact O-CG 3.25Å; I141-K145 PolarHBondContact O-N 3.35Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 3.27Å; T142-K145 VanDerWaalsContact O-N 3.11Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.98Å; K145-A148 PolarHBondContact O-N 3.05Å; K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 3.4Å
146W98.4Very high98.2Very high51 Ų5168.8 Ų68.819%0.19334%0.34CS..Hα-helixtrans-71-35.2-178.8-76.89.4000113.2Y115 I123 W132 T142 K143 A149 H150 V151Y115-W146 AromaticContact CD2-CH2 3.86Å; Y115-W146 HydrophobicContact CD2-CH2 3.86Å; Y115-W146 AromaticContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CZ2 4.26Å; Y115-W146 HydrophobicContact CE2-CZ3 4.49Å; I123-W146 HydrophobicContact CD1-CE3 4Å; I123-W146 HydrophobicContact CD1-CZ3 4.21Å; I123-W146 HydrophobicContact CG2-CH2 4.04Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å; W132-W146 AromaticContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 3.83Å; W132-W146 HydrophobicContact CD2-CZ3 4.3Å; W132-W146 AromaticContact CE2-CE3 3.65Å; W132-W146 AromaticContact CE3-CE3 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.79Å; W132-W146 HydrophobicContact CE3-CZ3 3.79Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.43Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.9Å; W132-W146 HydrophobicContact CZ2-CZ3 3.9Å; W132-W146 AromaticContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.28Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.4Å; T142-W146 HydrophobicContact CG2-CZ2 3.97Å; T142-W146 PolarHBondContact O-N 3.29Å; K143-W146 PolarHBondContact O-N 3.33Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.47Å; W146-H150 PolarHBondContact O-N 3.41Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.17Å; W146-V151 HydrophobicContact CE3-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.29Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.19Å
147E98.5Very high98.2Very high85 Ų8569.2 Ų69.240%0.39735%0.351SS..Hα-helixtrans-65.1-46.4172-73.3173.9159.200110.8K143 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.37Å; K143-E147 HydrophobicContact CG-CG 4.33Å; K143-E147 IonicContact NZ-OE1 3.76Å; K143-E147 WeakPolarHBondContact O-CB 3.41Å; K143-E147 WeakPolarHBondContact O-CG 3.39Å; K143-E147 PolarHBondContact O-N 2.84Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.07Å; E147-H150 PolarHBondContact O-N 2.84Å
148A98.4Very high98.3Very high80 Ų8065.1 Ų65.166%0.66133%0.328SS*.Hα-helixtrans-63.2-30.8176.800000113.3R144 K145R144-A148 WeakPolarHBondContact O-CB 3.26Å; R144-A148 PolarHBondContact O-N 3.39Å; K145-A148 PolarHBondContact O-N 3.05Å
149A98.2Very high98.3Very high54 Ų5464.7 Ų64.745%0.44632%0.324SS..THydrogen-bonded Turntrans-94.67.2178.800000113.8K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 3.4Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.47Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.07Å; A149-V151 HydrophobicContact CB-CG2 4Å; A149-V151 PolarHBondContact O-N 3.41Å; A149-V151 VanDerWaalsContact O-N 3.16Å
150H97.6Very high98.3Very high107 Ų10768.4 Ų68.450%0.49534%0.341SS..THydrogen-bonded Turntrans53.234.9179.6-63-94000114W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.41Å; E147-H150 PolarHBondContact O-N 2.84Å; H150-A152 PolarHBondContact O-N 3.02Å; H150-E153 HydrophobicContact CB-CG 4.44Å; H150-E153 IonicContact CE1-OE1 3.9Å; H150-E153 IonicContact CG-OE1 3.67Å; H150-E153 IonicContact ND1-OE1 2.88Å; H150-E153 PolarHBondContact ND1-OE1 2.9Å; H150-E153 WeakPolarHBondContact O-CB 3.49Å; H150-E153 PolarHBondContact O-N 3.37Å; H150-E153 VanDerWaalsContact O-N 3.08Å
151V98.4Very high98.3Very high21 Ų2166.8 Ų66.813%0.12734%0.34CS..Hα-helixtrans-61.8-32.1-175.1177.30000111.7W132 W146 A149 E153 Q154 Q155W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.17Å; W146-V151 HydrophobicContact CE3-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.29Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.19Å; A149-V151 HydrophobicContact CB-CG2 4Å; A149-V151 PolarHBondContact O-N 3.41Å; A149-V151 VanDerWaalsContact O-N 3.16Å; V151-E153 VanDerWaalsContact C-N 3.25Å; V151-E153 PolarHBondContact O-N 3.36Å; V151-Q154 PolarHBondContact O-N 3.22Å; V151-Q155 HydrophobicContact CG1-CG 4.23Å; V151-Q155 WeakPolarHBondContact O-CG 3.32Å; V151-Q155 PolarHBondContact O-N 3.32Å
152A98.6Very high98.3Very high8 Ų867.6 Ų67.67%0.06635%0.348CS..Hα-helixtrans-58.9-36.2177.200000112.5L125 R130 W132 H150 Q155 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; R130-A152 WeakPolarHBondContact O-CB 3.42Å; W132-A152 HydrophobicContact CZ2-CB 4.29Å; H150-A152 PolarHBondContact O-N 3.02Å; A152-Q155 PolarHBondContact O-N 2.85Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 3.49Å
153E98.2Very high98.3Very high126 Ų12666.9 Ų66.959%0.58934%0.344SS*.Hα-helixtrans-67.3-39.1179.6-63.5174.3-153.600111.5H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.44Å; H150-E153 IonicContact CE1-OE1 3.9Å; H150-E153 IonicContact CG-OE1 3.67Å; H150-E153 IonicContact ND1-OE1 2.88Å; H150-E153 PolarHBondContact ND1-OE1 2.9Å; H150-E153 WeakPolarHBondContact O-CB 3.49Å; H150-E153 PolarHBondContact O-N 3.37Å; H150-E153 VanDerWaalsContact O-N 3.08Å; V151-E153 VanDerWaalsContact C-N 3.25Å; V151-E153 PolarHBondContact O-N 3.36Å; E153-R156 PolarHBondContact O-N 3.17Å; E153-A157 PolarHBondContact O-N 3.45Å
154Q97.2Very high98.3Very high122 Ų12265.2 Ų65.257%0.5734%0.337SS*.Hα-helixtrans-65.6-45.4175.6-59.2175.631.900111.2V151 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.22Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.1Å; Q154-A157 PolarHBondContact O-N 3.33Å; Q154-Y158 PolarHBondContact O-N 3.48Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å
155Q98.2Very high98.2Very high39 Ų3962.1 Ų62.118%0.18233%0.332CS..Hα-helixtrans-64.1-41.1177.1-62.1-48.4-4400111.2H113 L125 W132 V151 A152 A157 Y158 L159H113-Q155 PolarHBondContact CE1-OE1 3.09Å; H113-Q155 VanDerWaalsContact CE1-OE1 3.27Å; H113-Q155 PolarHBondContact ND1-OE1 3.34Å; H113-Q155 VanDerWaalsContact ND1-OE1 3.08Å; L125-Q155 HydrophobicContact CD2-CB 4.05Å; W132-Q155 HydrophobicContact CH2-CG 4.26Å; V151-Q155 HydrophobicContact CG1-CG 4.23Å; V151-Q155 WeakPolarHBondContact O-CG 3.32Å; V151-Q155 PolarHBondContact O-N 3.32Å; A152-Q155 PolarHBondContact O-N 2.85Å; Q155-A157 PolarHBondContact O-N 3.06Å; Q155-Y158 PolarHBondContact O-N 3.31Å; Q155-L159 HydrophobicContact CB-CD1 4.47Å; Q155-L159 WeakPolarHBondContact O-CB 3.44Å; Q155-L159 WeakPolarHBondContact O-CD1 2.83Å; Q155-L159 WeakPolarHBondContact O-CG 3.37Å; Q155-L159 PolarHBondContact O-N 2.63Å
156R98.4Very high98.2Very high82 Ų8257 Ų5731%0.30932%0.315SS..Hα-helixtrans-59.4-45.7175.5-177.3174.7178.4-136.1-18112L129 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.94Å; L129-R156 HydrophobicContact CD1-CG 4.01Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 3.49Å; E153-R156 PolarHBondContact O-N 3.17Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.1Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.07Å; R156-L159 PolarHBondContact O-N 2.9Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 3.69Å; R156-E160 IonicContact CZ-OE2 3.06Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 2.63Å; R156-E160 PolarHBondContact NE-OE1 2.83Å; R156-E160 IonicContact NE-OE2 2.62Å; R156-E160 PolarHBondContact NE-OE2 2.96Å; R156-E160 IonicContact NH2-OE1 3.13Å; R156-E160 PolarHBondContact NH2-OE1 3.29Å; R156-E160 VanDerWaalsContact NH2-OE1 3.13Å; R156-E160 IonicContact NH2-OE2 3.28Å; R156-E160 PolarHBondContact NH2-OE2 3.38Å; R156-E160 VanDerWaalsContact NH2-OE2 3.15Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.45Å
157A98.4Very high98.2Very high65 Ų6554.6 Ų54.654%0.53731%0.305SS..Hα-helixtrans-59.5-42.317800000112.2E153 Q154 Q155 G161E153-A157 PolarHBondContact O-N 3.45Å; Q154-A157 PolarHBondContact O-N 3.33Å; Q155-A157 PolarHBondContact O-N 3.06Å; A157-G161 PolarHBondContact O-N 3.21Å; A157-G161 VanDerWaalsContact O-N 3.11Å
158Y98.2Very high98.1Very high62 Ų6256 Ų5624%0.24331%0.307CS..Iπ-helixtrans-64.4-47.7173.9173.3-94000112.1F98 Q154 Q155 R156 G161 T162 C163F98-Y158 AromaticContact CD2-CE1 3.71Å; F98-Y158 HydrophobicContact CD2-CE1 3.71Å; F98-Y158 AromaticContact CE2-CE1 3.75Å; F98-Y158 HydrophobicContact CE2-CE1 3.75Å; F98-Y158 AromaticContact CE2-CZ 3.83Å; Q154-Y158 PolarHBondContact O-N 3.48Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; Q155-Y158 PolarHBondContact O-N 3.31Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.07Å; Y158-G161 CarbonylContact O-C 3.53Å; Y158-G161 PolarHBondContact O-N 2.62Å; Y158-T162 HydrophobicContact CD2-CG2 4.05Å; Y158-T162 HydrophobicContact CE2-CG2 3.8Å; Y158-T162 PolarHBondContact O-N 3.13Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 WeakPolarHBondContact O-CB 3.33Å; Y158-C163 PolarHBondContact O-N 3.2Å
159L98.7Very high97.9Very high0 Ų058.3 Ų58.30%030%0.298CS..Iπ-helixtrans-69.1-39.5-173.4-70.3169.4000112.9G99 F108 L125 L129 Q155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.48Å; F108-L159 WeakPolarHBondContact CD2-O 3.21Å; F108-L159 HydrophobicContact CE2-CB 4.32Å; F108-L159 WeakPolarHBondContact CE2-O 3.34Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å; L129-L159 HydrophobicContact CD2-CD1 4.04Å; Q155-L159 HydrophobicContact CB-CD1 4.47Å; Q155-L159 WeakPolarHBondContact O-CB 3.44Å; Q155-L159 WeakPolarHBondContact O-CD1 2.83Å; Q155-L159 WeakPolarHBondContact O-CG 3.37Å; Q155-L159 PolarHBondContact O-N 2.63Å; R156-L159 PolarHBondContact O-N 2.9Å; L159-V164 WeakPolarHBondContact O-CG2 3.3Å
160E98.4Very high97.9Very high77 Ų7756.3 Ų56.336%0.3628%0.28SS..Iπ-helixtrans-81.5-24.2178.4-67.6-179.2170.900112.6F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.26Å; F108-E160 HydrophobicContact CD2-CG 4.48Å; F108-E160 HydrophobicContact CE1-CG 4.18Å; F108-E160 HydrophobicContact CE2-CG 4.39Å; F108-E160 HydrophobicContact CG-CG 4.4Å; F108-E160 HydrophobicContact CZ-CG 4.24Å; L129-E160 HydrophobicContact CD1-CG 4.14Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 3.69Å; R156-E160 IonicContact CZ-OE2 3.06Å; R156-E160 VanDerWaalsContact NE-CD 3.32Å; R156-E160 IonicContact NE-OE1 2.63Å; R156-E160 PolarHBondContact NE-OE1 2.83Å; R156-E160 IonicContact NE-OE2 2.62Å; R156-E160 PolarHBondContact NE-OE2 2.96Å; R156-E160 IonicContact NH2-OE1 3.13Å; R156-E160 PolarHBondContact NH2-OE1 3.29Å; R156-E160 VanDerWaalsContact NH2-OE1 3.13Å; R156-E160 IonicContact NH2-OE2 3.28Å; R156-E160 PolarHBondContact NH2-OE2 3.38Å; R156-E160 VanDerWaalsContact NH2-OE2 3.15Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.45Å
161G98.2Very high97.8Very high23 Ų2351.9 Ų51.924%0.23726%0.259CS..Iπ-helixtrans-107.7-93.8-178.200000112.8A157 Y158 C163 V164 D165A157-G161 PolarHBondContact O-N 3.21Å; A157-G161 VanDerWaalsContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.53Å; Y158-G161 PolarHBondContact O-N 2.62Å; G161-C163 PolarHBondContact O-N 3.02Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 PolarHBondContact O-N 3.28Å; G161-D165 PolarHBondContact O-N 3.29Å
162T97.8Very high97.6Very high83 Ų8356.5 Ų56.551%0.50928%0.279SS..Iπ-helixtrans-51-39.9-171.4-52.30000113.9Y158 G166Y158-T162 HydrophobicContact CD2-CG2 4.05Å; Y158-T162 HydrophobicContact CE2-CG2 3.8Å; Y158-T162 PolarHBondContact O-N 3.13Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; T162-G166 PolarHBondContact O-N 3.35Å
163C98.4Very high97.4Very high0 Ų058 Ų580%029%0.287CS..Hα-helixtrans-64.5-46.9177.7-173.90000111.8M4 C100 Y158 G161 G166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.15Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 2.87Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 2.88Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.48Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 WeakPolarHBondContact O-CB 3.33Å; Y158-C163 PolarHBondContact O-N 3.2Å; G161-C163 PolarHBondContact O-N 3.02Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-G166 PolarHBondContact O-N 3.08Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 2.97Å
164V98.5Very high97.1Very high4 Ų452.1 Ų52.12%0.02426%0.259CS..Hα-helixtrans-66.6-42.5-179.6174.70000111V102 F108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 3.93Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; F108-V164 HydrophobicContact CB-CG2 4.08Å; F108-V164 HydrophobicContact CD2-CG2 3.73Å; F108-V164 HydrophobicContact CG-CG2 4.4Å; L159-V164 WeakPolarHBondContact O-CG2 3.3Å; G161-V164 PolarHBondContact O-N 3.28Å; V164-L167 PolarHBondContact O-N 3.31Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 3.18Å
165D98Very high96.8Very high94 Ų9451.2 Ų51.250%0.50325%0.254SS..Hα-helixtrans-65.6-42.9178.3-68.2-24.7000111.6G161 R168 R169G161-D165 PolarHBondContact O-N 3.29Å; D165-R168 PolarHBondContact O-N 2.77Å; D165-R168 IonicContact OD1-NH1 3.97Å; D165-R169 PolarHBondContact O-N 3.11Å
166G97.1Very high96.2Very high15 Ų1556.6 Ų56.616%0.15528%0.279CS..Hα-helixtrans-60.1-48.1173.900000112.2T162 C163 R168 R169 Y170T162-G166 PolarHBondContact O-N 3.35Å; C163-G166 PolarHBondContact O-N 3.08Å; G166-R168 PolarHBondContact O-N 2.92Å; G166-R169 WeakPolarHBondContact O-CB 3.49Å; G166-R169 PolarHBondContact O-N 3.41Å; G166-Y170 WeakPolarHBondContact O-CD2 3.49Å; G166-Y170 PolarHBondContact O-N 3.3Å
167L98Very high95.6Very high0 Ų056.7 Ų56.70%029%0.289CS..Hα-helixtrans-60.2-43.9177.8176.453.2000111.8H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.3Å; H2-L167 HydrophobicContact CB-CD2 4.34Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.18Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.25Å; V102-L167 HydrophobicContact CB-CD2 4.37Å; V102-L167 HydrophobicContact CG1-CD2 4Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.29Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 2.97Å; V164-L167 PolarHBondContact O-N 3.31Å; L167-R169 PolarHBondContact O-N 3.45Å; L167-Y170 PolarHBondContact O-N 3.16Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.87Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.43Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.36Å; L167-L171 PolarHBondContact O-N 3.04Å
168R96.4Very high94.9Very high114 Ų11454.4 Ų54.443%0.4327%0.267SS..Hα-helixtrans-60.6-44.6176.2-73.8171.5-179.4171.7-1.8112G106 V164 D165 G166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.11Å; G106-R168 PolarHBondContact O-NH2 2.87Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 3.18Å; D165-R168 PolarHBondContact O-N 2.77Å; D165-R168 IonicContact OD1-NH1 3.97Å; G166-R168 PolarHBondContact O-N 2.92Å; R168-L171 PolarHBondContact O-N 2.98Å; R168-E172 PolarHBondContact O-N 3.46Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R95.9Very high94Very high128 Ų12855.5 Ų55.548%0.48328%0.275SS..Hα-helixtrans-58.5-48.3175.8179-177.6179.7161.212111.2E54 D165 G166 L167 L171 E172 N173E54-R169 VanDerWaalsContact CD-CZ 3.48Å; E54-R169 IonicContact OE1-CZ 3.13Å; E54-R169 IonicContact OE1-NE 2.71Å; E54-R169 PolarHBondContact OE1-NE 3.21Å; E54-R169 IonicContact OE1-NH2 3.62Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 2.71Å; E54-R169 IonicContact OE2-NE 3.43Å; E54-R169 IonicContact OE2-NH1 3.45Å; E54-R169 IonicContact OE2-NH2 2.75Å; E54-R169 PolarHBondContact OE2-NH2 2.92Å; D165-R169 PolarHBondContact O-N 3.11Å; G166-R169 WeakPolarHBondContact O-CB 3.49Å; G166-R169 PolarHBondContact O-N 3.41Å; L167-R169 PolarHBondContact O-N 3.45Å; R169-L171 PolarHBondContact O-N 3.19Å; R169-E172 PolarHBondContact O-N 3.12Å; R169-N173 PolarHBondContact O-N 2.96Å; R169-N173 PolarHBondContact O-OD1 3.2Å
170Y96.4Very high92.8Very high13 Ų1364.4 Ų64.45%0.05131%0.308CS..Hα-helixtrans-68-34.8-178.6-58.9-28.1000112.9M4 V27 F32 W50 I51 Y58 G166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.66Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å; V27-Y170 HydrophobicContact CG2-CD2 3.93Å; V27-Y170 HydrophobicContact CG2-CG 4.42Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.67Å; F32-Y170 HydrophobicContact CE2-CE2 3.67Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.72Å; F32-Y170 HydrophobicContact CZ-CE2 3.72Å; W50-Y170 HydrophobicContact CH2-CG 4.29Å; W50-Y170 AromaticContact CZ3-CD1 3.97Å; W50-Y170 HydrophobicContact CZ3-CD1 3.97Å; W50-Y170 AromaticContact CZ3-CG 3.78Å; W50-Y170 HydrophobicContact CZ3-CG 3.78Å; I51-Y170 HydrophobicContact CD1-CD1 3.71Å; I51-Y170 HydrophobicContact CD1-CE1 3.45Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.45Å; Y58-Y170 HydrophobicContact CE2-CE1 4.4Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 PolarHBondContact OH-OH 2.93Å; G166-Y170 WeakPolarHBondContact O-CD2 3.49Å; G166-Y170 PolarHBondContact O-N 3.3Å; L167-Y170 PolarHBondContact O-N 3.16Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.94Å; Y170-N173 PolarHBondContact O-N 3.08Å; Y170-G174 PolarHBondContact O-N 3.35Å
171L96Very high90.8Very high14 Ų1475.8 Ų75.87%0.07335%0.348CS..Hα-helixtrans-65.9-33.2173.7-73168.9000112.9H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.37Å; V27-L171 HydrophobicContact CG1-CD2 4.04Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.87Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.43Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.36Å; L167-L171 PolarHBondContact O-N 3.04Å; R168-L171 PolarHBondContact O-N 2.98Å; R169-L171 PolarHBondContact O-N 3.19Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 PolarHBondContact O-N 3.18Å; L171-K175 VanDerWaalsContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; L171-Q179 PolarHBondContact O-NE2 3.06Å
172E94.4Very high90.4Very high117 Ų11778.4 Ų78.455%0.54735%0.353SS..Hα-helixtrans-73.5-47.2174.1-170.859.3-152.900110.8R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.46Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 3.12Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.94Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.87Å; E172-K175 WeakPolarHBondContact O-CB 3.5Å; E172-K175 PolarHBondContact O-N 3.37Å
173N93.5Very high90Very high40 Ų4078.2 Ų78.221%0.21435%0.345CS..Hα-helixtrans-57.1-43.8176.1-66.3-0.6000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.45Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 PolarHBondContact NE2-OD1 3.11Å; E54-N173 PolarHBondContact OE1-ND2 2.99Å; E54-N173 VanDerWaalsContact OE1-ND2 3.17Å; R169-N173 PolarHBondContact O-N 2.96Å; R169-N173 PolarHBondContact O-OD1 3.2Å; Y170-N173 PolarHBondContact O-N 3.08Å
174G92.6Very high89.5Confident2 Ų282.5 Ų82.52%0.02136%0.364CS..THydrogen-bonded Turntrans-9614.4-176.500000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.87Å; G174-E176 PolarHBondContact O-N 2.88Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 PolarHBondContact O-N 3.31Å; G174-T177 PolarHBondContact O-OG1 3.45Å; G174-T177 VanDerWaalsContact O-OG1 3.06Å; G174-L178 PolarHBondContact O-N 3.04Å
175K90.6Very high89Confident104 Ų10487.1 Ų87.145%0.45238%0.384SS..Hα-helixtrans-50.2-40.8-170.9-175.5176.4-170.6171.40113.7L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 PolarHBondContact O-N 3.18Å; L171-K175 VanDerWaalsContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.5Å; E172-K175 PolarHBondContact O-N 3.37Å; K175-T177 PolarHBondContact O-N 3.01Å; K175-Q179 WeakPolarHBondContact O-CB 3.45Å; K175-Q179 PolarHBondContact O-N 3.18Å
176E85.9Confident88.4Confident151 Ų15186.7 Ų86.771%0.70638%0.377SS*.Hα-helixtrans-67.4-19.8179.5-65.7-168.8173.100114G174 R180G174-E176 PolarHBondContact O-N 2.88Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 VanDerWaalsContact O-CD 3.3Å; E176-R180 WeakPolarHBondContact O-CD 3.38Å; E176-R180 VanDerWaalsContact O-CG 3.32Å; E176-R180 WeakPolarHBondContact O-CG 3.33Å; E176-R180 PolarHBondContact O-NE 3.31Å; E176-R180 PolarHBondContact O-NH2 3.45Å
177T85.3Confident87.9Confident84 Ų8491.5 Ų91.552%0.51539%0.392SS..Hα-helixtrans-112.9-44.1-176.9540000112.2G174 K175G174-T177 PolarHBondContact O-N 3.31Å; G174-T177 PolarHBondContact O-OG1 3.45Å; G174-T177 VanDerWaalsContact O-OG1 3.06Å; K175-T177 PolarHBondContact O-N 3.01Å
178L84.3Confident87.1Confident17 Ų1798 Ų989%0.08942%0.42CS..Hα-helixtrans-79-22.4-174.8-61.4173.9000113.6V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.37Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CH2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.9Å; W50-L178 HydrophobicContact CZ2-CD2 4.3Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; G174-L178 PolarHBondContact O-N 3.04Å
179Q79.8Confident86.4Confident85 Ų8596.8 Ų96.840%0.39742%0.419SS..THydrogen-bonded Turntrans-108.98.5-176.8-55.2-177.224.600113.4L171 K175 R181L171-Q179 PolarHBondContact O-NE2 3.06Å; K175-Q179 WeakPolarHBondContact O-CB 3.45Å; K175-Q179 PolarHBondContact O-N 3.18Å; Q179-R181 PolarHBondContact O-N 2.91Å
180R73.6Confident85.6Confident187 Ų18794.2 Ų94.271%0.70641%0.414SS*.  trans-72.9115.5168.5-73-173.9-165.8170.515.5108.3E176E176-R180 VanDerWaalsContact O-CD 3.3Å; E176-R180 WeakPolarHBondContact O-CD 3.38Å; E176-R180 VanDerWaalsContact O-CG 3.32Å; E176-R180 WeakPolarHBondContact O-CG 3.33Å; E176-R180 PolarHBondContact O-NE 3.31Å; E176-R180 PolarHBondContact O-NH2 3.45Å
181R55.3Low84.7Confident316 Ų316101.5 Ų101.5100%1.19245%0.447SS*.  trans-82.90166-73.5-171.8179.1-172.90.7110.4Q179Q179-R181 PolarHBondContact O-N 2.91Å

Retrieved 181 of 181 residues in 75.6 ms (Link to these results)

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