A0A023T398_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A0A7C7G2), UniProt , Accession A0A023T398, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.4Very high98.3Very high97 Ų9739.4 Ų39.468%0.67821%0.211SC*.  0150.50-54.60000107.7V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.39Å; S1-V102 WeakPolarHBondContact CB-O 3.27Å
2H97.9Very high98.2Very high47 Ų4737.3 Ų37.322%0.21820%0.202CC..EExtended strand (participates in β ladder)trans-138.4162.2-179.1-66.4-78.5000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 3.38Å; H2-D28 IonicContact CG-OD1 3.28Å; H2-D28 IonicContact CG-OD2 2.73Å; H2-D28 IonicContact ND1-OD1 3.78Å; H2-D28 IonicContact ND1-OD2 2.93Å; H2-D28 PolarHBondContact ND1-OD2 3.25Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; H2-V102 HydrophobicContact CB-CG2 4.1Å; H2-V102 PolarHBondContact N-O 3.34Å; H2-V102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.3Å; H2-L167 HydrophobicContact CB-CD2 4.4Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å
3S98.5Very high98Very high26 Ų2639.7 Ų39.718%0.18221%0.206CC..EExtended strand (participates in β ladder)trans-133.3151.4177.766.10000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.43Å; S3-D28 PolarHBondContact N-OD1 2.77Å; S3-D28 PolarHBondContact O-N 2.64Å; S3-C100 WeakPolarHBondContact CA-O 3.15Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å
4M98.8Very high97.6Very high0 Ų040.8 Ų40.80%022%0.217CC..EExtended strand (participates in β ladder)trans-125.8127.3165.2-173.1173.960.900108.2Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.17Å; M4-Y6 HydrophobicContact CG-CE2 4.22Å; M4-Y6 HydrophobicContact SD-CE2 4.03Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.39Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.4Å; M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 3.35Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.21Å; M4-C163 WeakPolarHBondContact CE-SG 3.35Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-Y170 HydrophobicContact SD-CD2 3.82Å; M4-Y170 HydrophobicContact SD-CE2 3.68Å
5R98.8Very high97.2Very high46 Ų4644.1 Ų44.117%0.17427%0.265CS..EExtended strand (participates in β ladder)trans-132.2137.8-179.2-60.2-62.4-179.693.99.9111.1F7 G25 Y26 M97 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.38Å; R5-Y26 PolarHBondContact N-O 2.93Å; R5-Y26 PolarHBondContact O-N 3.42Å; R5-M97 PolarHBondContact NH1-SD 3.32Å; R5-D101 IonicContact CZ-OD1 3.79Å; R5-D101 IonicContact NE-OD1 3.62Å; R5-D101 PolarHBondContact NE-OD1 2.91Å; R5-D101 IonicContact NH2-OD1 3.1Å; R5-D101 PolarHBondContact NH2-OD1 2.86Å; R5-D101 IonicContact NH2-OD2 3.14Å; R5-D101 PolarHBondContact NH2-OD2 2.73Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.47Å; R5-Y112 PolarHBondContact NH2-OH 3.39Å
6Y98.9Very high97Very high8 Ų854.3 Ų54.33%0.03130%0.297CS..EExtended strand (participates in β ladder)trans-113.3139.9167.6-72.6-86.1000109.8M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.17Å; M4-Y6 HydrophobicContact CG-CE2 4.22Å; M4-Y6 HydrophobicContact SD-CE2 4.03Å; Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; Y6-V33 HydrophobicContact CE1-CG2 3.87Å; Y6-M97 WeakPolarHBondContact O-CA 3.06Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.71Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.33Å; Y6-Y98 HydrophobicContact CG-CE1 4.17Å; Y6-Y98 HydrophobicContact CG-CE2 4.23Å; Y6-Y98 AromaticContact CG-CZ 3.7Å; Y6-Y98 PolarHBondContact N-O 2.77Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å
7F98.9Very high96.6Very high81 Ų8154.5 Ų54.536%0.35531%0.314SS..EExtended strand (participates in β ladder)trans-123.3120.4176.9-57.5-95.3000108.7R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; F7-T23 VanDerWaalsContact O-CA 3.31Å; F7-T23 WeakPolarHBondContact O-CA 3.26Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.23Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 2.82Å; F7-V24 PolarHBondContact O-N 3.33Å; F7-Y26 AromaticContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CE2 4.25Å; F7-Y26 AromaticContact CE2-CD2 3.8Å; F7-Y26 HydrophobicContact CE2-CD2 3.8Å; F7-Y26 HydrophobicContact CE2-CE2 4.34Å; F7-R96 CarbonylContact C-O 3.53Å; F7-R96 WeakPolarHBondContact CA-O 3.19Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.1Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4Å
8Y98.8Very high96.5Very high12 Ų1256.2 Ų56.25%0.04732%0.319CS..EExtended strand (participates in β ladder)trans-105.2143.8175-62.8-1.6000109.1F21 I22 T23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD2-CE2 4.22Å; Y8-F21 AromaticContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CE2-CZ 4.3Å; Y8-F21 HydrophobicContact CG-CE2 4.24Å; Y8-F21 AromaticContact CG-CZ 3.92Å; Y8-F21 HydrophobicContact CG-CZ 3.92Å; Y8-I22 CarbonylContact C-O 3.52Å; Y8-I22 WeakPolarHBondContact CA-O 3.36Å; Y8-T23 VanDerWaalsContact CD1-CB 3.47Å; Y8-T23 HydrophobicContact CD1-CG2 3.33Å; Y8-T23 HydrophobicContact CE1-CG2 3.56Å; Y8-T23 HydrophobicContact CG-CG2 3.87Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.33Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.17Å; Y8-N69 PolarHBondContact OH-ND2 3.32Å; Y8-Y73 AromaticContact CD2-CE2 3.75Å; Y8-Y73 HydrophobicContact CD2-CE2 3.75Å; Y8-Y73 AromaticContact CD2-CZ 3.82Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.28Å; Y8-Y73 HydrophobicContact CE2-CE2 4.38Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.2Å; Y8-R96 PolarHBondContact N-O 3.1Å; Y8-R96 PolarHBondContact O-N 3.27Å; Y8-R96 VanDerWaalsContact O-N 3.09Å; Y8-Y98 HydrophobicContact CD1-CE1 4.23Å; Y8-Y98 HydrophobicContact CD2-CE1 4.44Å; Y8-Y98 AromaticContact CE1-CE1 3.61Å; Y8-Y98 HydrophobicContact CE1-CE1 3.61Å; Y8-Y98 AromaticContact CE2-CE1 3.86Å; Y8-Y98 HydrophobicContact CE2-CE1 3.86Å; Y8-Y98 AromaticContact CZ-CE1 3.41Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.41Å; Y8-Y98 AromaticContact CZ-CZ 3.85Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å
9T98.8Very high96.6Very high46 Ų4654.4 Ų54.428%0.28231%0.31SS..EExtended strand (participates in β ladder)trans-140.4120.5174.2-580000108.7F21 I22 I93 I94 Q95T9-F21 WeakPolarHBondContact O-CA 3.37Å; T9-I22 PolarHBondContact N-O 3.05Å; T9-I22 PolarHBondContact O-N 3.28Å; T9-I93 HydrophobicContact CG2-CG2 3.92Å; T9-I94 WeakPolarHBondContact CA-O 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.3Å
10A98.7Very high96.6Very high2 Ų255.4 Ų55.42%0.01731%0.308CS..EExtended strand (participates in β ladder)trans-114.9121.7173.800000109.1R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.51Å; A10-R20 WeakPolarHBondContact CA-O 3.33Å; A10-F21 HydrophobicContact CB-CD2 4.04Å; A10-Y73 HydrophobicContact CB-CD1 3.8Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; A10-L77 HydrophobicContact CB-CD1 4.07Å; A10-I93 CarbonylContact O-C 3.57Å; A10-I93 VanDerWaalsContact O-CA 3.31Å; A10-I93 WeakPolarHBondContact O-CA 3.32Å; A10-I94 PolarHBondContact N-O 3.38Å; A10-I94 PolarHBondContact O-N 3.17Å
11M98.4Very high96.7Very high68 Ų6852.9 Ų52.934%0.33529%0.294SS..EExtended strand (participates in β ladder)trans-122.4116.7-176178.5175.263.900110.2P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.45Å; M11-P19 WeakPolarHBondContact O-CB 3.46Å; M11-R20 PolarHBondContact N-O 3.16Å; M11-R20 PolarHBondContact O-N 2.94Å; M11-H92 WeakPolarHBondContact CA-O 3.25Å; M11-I93 HydrophobicContact CB-CG1 4.26Å; M11-I93 HydrophobicContact CG-CD1 4.46Å; M11-I93 HydrophobicContact CG-CG1 4.01Å; M11-I93 HydrophobicContact SD-CD1 4.44Å
12S97.7Very high96.9Very high15 Ų1550 Ų5011%0.10527%0.271CS..  trans-71.6145.5171.674.60000110.4S91 H92S12-S91 PolarHBondContact O-OG 2.83Å; S12-H92 PolarHBondContact N-O 3.34Å; S12-H92 PolarHBondContact OG-N 2.73Å; S12-H92 PolarHBondContact OG-O 2.9Å
13R95.6Very high97Very high68 Ų6847.8 Ų47.826%0.25726%0.261SS..  trans-14072.3-178.753172.7177.4-160.3-11111.1G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.11Å; R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.25Å; R13-R16 HydrophobicContact CG-CB 4.2Å; R13-R16 PolarHBondContact NE-O 2.73Å; R13-R16 WeakPolarHBondContact O-CA 3.41Å; R13-R16 PolarHBondContact O-N 3.03Å; R13-E18 VanDerWaalsContact CZ-O 3.28Å; R13-E18 PolarHBondContact NE-O 2.79Å; R13-E18 PolarHBondContact NH2-O 3.3Å; R13-D38 IonicContact CZ-OD1 3.64Å; R13-D38 IonicContact CZ-OD2 3.34Å; R13-D38 IonicContact NH1-OD1 3.83Å; R13-D38 PolarHBondContact NH1-OD1 3.23Å; R13-D38 IonicContact NH1-OD2 2.73Å; R13-D38 PolarHBondContact NH1-OD2 3.08Å; R13-D38 IonicContact NH2-OD1 3.54Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 2.77Å
14P92.3Very high97Very high55 Ų5547.7 Ų47.736%0.35726%0.259SS..THydrogen-bonded Turntrans-50.1133.2-177.1-26.134.5000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 3.41Å; P14-E88 WeakPolarHBondContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CG-O 3.43Å; P14-G90 WeakPolarHBondContact CG-O 3.11Å
15G92.2Very high97Very high91 Ų9147.7 Ų47.794%0.93826%0.259SS*.THydrogen-bonded Turntrans73.90.9-176.900000115.8R13R13-G15 PolarHBondContact O-N 3.11Å
16R92.8Very high97Very high207 Ų20749.1 Ų49.178%0.78127%0.265SS*.SBendtrans-124.223.1179.1-58.1-173.4-178.7-173.81113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.25Å; R13-R16 HydrophobicContact CG-CB 4.2Å; R13-R16 PolarHBondContact NE-O 2.73Å; R13-R16 WeakPolarHBondContact O-CA 3.41Å; R13-R16 PolarHBondContact O-N 3.03Å; P14-R16 PolarHBondContact O-N 3.41Å
17G91.6Very high97Very high57 Ų5748.8 Ų48.859%0.58826%0.263SS*.  trans94.7-163177.900000114
18E94.6Very high96.9Very high85 Ų8546.7 Ų46.740%0.39726%0.256SS..SBendtrans-67.4154.1-177.5-70.5-64.3158.900112.5R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.28Å; R13-E18 PolarHBondContact NE-O 2.79Å; R13-E18 PolarHBondContact NH2-O 3.3Å; E18-R20 PolarHBondContact O-N 3.33Å; E18-R74 WeakPolarHBondContact OE2-CD 3.31Å; E18-R74 IonicContact OE2-CZ 3.14Å; E18-R74 IonicContact OE2-NE 3.7Å; E18-R74 PolarHBondContact OE2-NE 3Å; E18-R74 IonicContact OE2-NH1 3.77Å; E18-R74 IonicContact OE2-NH2 3.5Å; E18-R74 PolarHBondContact OE2-NH2 3.04Å
19P96.9Very high96.8Very high22 Ų2253.8 Ų53.814%0.14330%0.295CS..PPolyproline II helixtrans-52.7138.6174.9-26.135000112.4M11 R74 L77M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.45Å; M11-P19 WeakPolarHBondContact O-CB 3.46Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.78Å
20R98.3Very high96.8Very high75 Ų7554.2 Ų54.228%0.28330%0.297SS..EExtended strand (participates in β ladder)trans-82.7132.6173.7-175.5-178.9-175179.5-1109.1A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.51Å; A10-R20 WeakPolarHBondContact CA-O 3.33Å; M11-R20 PolarHBondContact N-O 3.16Å; M11-R20 PolarHBondContact O-N 2.94Å; E18-R20 PolarHBondContact O-N 3.33Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 2.91Å; R20-D36 PolarHBondContact NE-OD1 3.07Å; R20-D36 IonicContact NE-OD2 2.61Å; R20-D36 IonicContact NH2-OD1 3.61Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 3.59Å; R20-D36 PolarHBondContact NH2-OD2 2.91Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.04Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.64Å
21F98.8Very high96.7Very high2 Ų256.5 Ų56.51%0.00931%0.309CS..EExtended strand (participates in β ladder)trans-117.6126.1176.2-176.3-110.3000110.5Y8 T9 A10 T23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD2-CE2 4.22Å; Y8-F21 AromaticContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CD2-CZ 3.81Å; Y8-F21 HydrophobicContact CE2-CZ 4.3Å; Y8-F21 HydrophobicContact CG-CE2 4.24Å; Y8-F21 AromaticContact CG-CZ 3.92Å; Y8-F21 HydrophobicContact CG-CZ 3.92Å; T9-F21 WeakPolarHBondContact O-CA 3.37Å; A10-F21 HydrophobicContact CB-CD2 4.04Å; F21-T23 HydrophobicContact CD1-CG2 4Å; F21-T23 HydrophobicContact CE1-CG2 3.13Å; F21-T23 HydrophobicContact CE2-CG2 4.25Å; F21-T23 HydrophobicContact CZ-CG2 3.28Å; F21-F35 HydrophobicContact CD1-CD1 4.08Å; F21-F35 HydrophobicContact CD1-CE1 4.04Å; F21-S37 PolarHBondContact N-OG 3.41Å; F21-S37 PolarHBondContact O-N 3.08Å; F21-S37 PolarHBondContact O-OG 3.27Å; F21-N69 HydrophobicContact CE1-CB 3.65Å; F21-N69 HydrophobicContact CE2-CB 4.44Å; F21-N69 HydrophobicContact CZ-CB 3.53Å; F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 VanDerWaalsContact CD1-OG1 3.24Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.36Å; F21-Y73 HydrophobicContact CD2-CD2 4.31Å; F21-Y73 HydrophobicContact CD2-CG 4.16Å; F21-Y73 HydrophobicContact CE2-CD1 4.36Å; F21-Y73 AromaticContact CE2-CD2 3.56Å; F21-Y73 HydrophobicContact CE2-CD2 3.56Å; F21-Y73 AromaticContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CE2 3.99Å; F21-Y73 AromaticContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CZ-CD2 4.1Å; F21-Y73 HydrophobicContact CZ-CE2 4.31Å
22I98.8Very high96.8Very high38 Ų3853.2 Ų53.220%0.19529%0.293CS..EExtended strand (participates in β ladder)trans-124.5137.3177.6-57.2175.3000108Y8 T9 R20 F35Y8-I22 CarbonylContact C-O 3.52Å; Y8-I22 WeakPolarHBondContact CA-O 3.36Å; T9-I22 PolarHBondContact N-O 3.05Å; T9-I22 PolarHBondContact O-N 3.28Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å
23T98.8Very high96.8Very high0 Ų052.5 Ų52.50%029%0.288CS..EExtended strand (participates in β ladder)trans-127141.1166.578.40000110.4F7 Y8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.31Å; F7-T23 WeakPolarHBondContact O-CA 3.26Å; Y8-T23 VanDerWaalsContact CD1-CB 3.47Å; Y8-T23 HydrophobicContact CD1-CG2 3.33Å; Y8-T23 HydrophobicContact CE1-CG2 3.56Å; Y8-T23 HydrophobicContact CG-CG2 3.87Å; F21-T23 HydrophobicContact CD1-CG2 4Å; F21-T23 HydrophobicContact CE1-CG2 3.13Å; F21-T23 HydrophobicContact CE2-CG2 4.25Å; F21-T23 HydrophobicContact CZ-CG2 3.28Å; T23-R34 CarbonylContact O-C 3.6Å; T23-R34 VanDerWaalsContact O-CA 3.3Å; T23-R34 WeakPolarHBondContact O-CA 3.36Å; T23-F35 PolarHBondContact N-O 3.47Å; T23-F35 PolarHBondContact O-N 2.9Å; T23-F35 WeakPolarHBondContact OG1-CB 3.18Å; T23-K44 PolarHBondContact OG1-NZ 2.84Å
24V98.9Very high97Very high24 Ų2452.7 Ų52.715%0.14529%0.289CS..EExtended strand (participates in β ladder)trans-131146.8170.6-68.80000109.7Y6 F7 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.23Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 2.82Å; F7-V24 PolarHBondContact O-N 3.33Å; V24-Y26 HydrophobicContact CB-CE2 4.25Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.9Å; V24-L31 HydrophobicContact CB-CD1 3.63Å; V24-L31 HydrophobicContact CG1-CD1 3.93Å; V24-V33 WeakPolarHBondContact CA-O 3.22Å; V24-R34 HydrophobicContact CG1-CB 4.34Å; V24-R34 HydrophobicContact CG1-CG 4.12Å
25G98.8Very high97.3Very high0 Ų050.2 Ų50.20%027%0.272CS..EExtended strand (participates in β ladder)trans-122.8137.7176.600000110.6R5 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.38Å; G25-F32 WeakPolarHBondContact O-CD1 3.44Å; G25-F32 PolarHBondContact O-N 2.8Å; G25-V33 PolarHBondContact N-O 3.21Å; G25-V33 PolarHBondContact O-N 2.6Å
26Y98.8Very high97.6Very high76 Ų7646.9 Ų46.930%0.29823%0.233SC..EExtended strand (participates in β ladder)trans-121.2140.4177.7-75-97.2000110.2M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.39Å; R5-Y26 PolarHBondContact N-O 2.93Å; R5-Y26 PolarHBondContact O-N 3.42Å; F7-Y26 AromaticContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CE2 4.25Å; F7-Y26 AromaticContact CE2-CD2 3.8Å; F7-Y26 HydrophobicContact CE2-CD2 3.8Å; F7-Y26 HydrophobicContact CE2-CE2 4.34Å; V24-Y26 HydrophobicContact CB-CE2 4.25Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.9Å; Y26-T30 WeakPolarHBondContact CA-O 3.48Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-L31 HydrophobicContact CD1-CB 4.17Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.25Å; Y26-L31 HydrophobicContact CE1-CB 3.64Å; Y26-L31 HydrophobicContact CE1-CD1 4.37Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å
27V98.6Very high97.9Very high0 Ų038.2 Ų38.20%020%0.204CC..EExtended strand (participates in β ladder)trans-111.4119.3157.6174.30000106S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.43Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; V27-D29 PolarHBondContact O-N 3.27Å; V27-T30 PolarHBondContact N-O 3.07Å; V27-T30 WeakPolarHBondContact O-CB 3.21Å; V27-T30 PolarHBondContact O-N 3.17Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V27-Y170 HydrophobicContact CG2-CD2 3.94Å; V27-Y170 HydrophobicContact CG2-CG 4.43Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CB-CD1 4.39Å; V27-L178 HydrophobicContact CG1-CD1 3.83Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å
28D97.3Very high98.1Very high38 Ų3838.6 Ų38.620%0.20319%0.193CC..THydrogen-bonded Turntrans48.4-127.6-163.6-55.3-41000110.1H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 3.38Å; H2-D28 IonicContact CG-OD1 3.28Å; H2-D28 IonicContact CG-OD2 2.73Å; H2-D28 IonicContact ND1-OD1 3.78Å; H2-D28 IonicContact ND1-OD2 2.93Å; H2-D28 PolarHBondContact ND1-OD2 3.25Å; S3-D28 PolarHBondContact N-OD1 2.77Å; S3-D28 PolarHBondContact O-N 2.64Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D96.3Very high98.3Very high160 Ų16036.4 Ų36.486%0.85619%0.189SC*.THydrogen-bonded Turntrans-9110.3178.1-60.1-54.4000113.4V27V27-D29 PolarHBondContact O-N 3.27Å
30T98Very high98.3Very high55 Ų5542.9 Ų42.934%0.33723%0.228SC..EExtended strand (participates in β ladder)trans-101.3112.9-176.2-57.90000112Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.48Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 3.07Å; V27-T30 WeakPolarHBondContact O-CB 3.21Å; V27-T30 PolarHBondContact O-N 3.17Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 3.2Å; T30-A48 HydrophobicContact CG2-CB 4.36Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å
31L98.4Very high98.2Very high50 Ų5043.1 Ų43.126%0.26224%0.242SC..EExtended strand (participates in β ladder)trans-63.8120.8171178.471.2000109.9V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.63Å; V24-L31 HydrophobicContact CG1-CD1 3.93Å; Y26-L31 HydrophobicContact CD1-CB 4.17Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.25Å; Y26-L31 HydrophobicContact CE1-CB 3.64Å; Y26-L31 HydrophobicContact CE1-CD1 4.37Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å; L31-R47 HydrophobicContact CD2-CB 4.03Å; L31-R47 HydrophobicContact CD2-CG 4.03Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.16Å; L31-R47 CarbonylContact O-C 3.59Å
32F98.6Very high98.1Very high0 Ų044.8 Ų44.80%025%0.253CS..EExtended strand (participates in β ladder)trans-118.6-22.1-177.379.9-84.1000114.6M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.4Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; G25-F32 WeakPolarHBondContact O-CD1 3.44Å; G25-F32 PolarHBondContact O-N 2.8Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 3.2Å; F32-R47 PolarHBondContact O-N 2.93Å; F32-A48 HydrophobicContact CB-CB 4.1Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.1Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.62Å; F32-W50 HydrophobicContact CD2-CH2 3.62Å; F32-W50 AromaticContact CD2-CZ3 3.96Å; F32-W50 HydrophobicContact CD2-CZ3 3.96Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CZ2 4.02Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.85Å; F32-I51 HydrophobicContact CD2-CG1 3.9Å; F32-I51 HydrophobicContact CE2-CD1 4.04Å; F32-I51 HydrophobicContact CE2-CG1 4.42Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.1Å; F32-Y170 AromaticContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å
33V98.8Very high98.1Very high0 Ų049.8 Ų49.80%027%0.269CS..EExtended strand (participates in β ladder)trans-143.4150.2176.4-74.60000112.9Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.87Å; V24-V33 WeakPolarHBondContact CA-O 3.22Å; G25-V33 PolarHBondContact N-O 3.21Å; G25-V33 PolarHBondContact O-N 2.6Å; V33-K44 HydrophobicContact CB-CD 4.26Å; V33-K44 HydrophobicContact CB-CG 4.29Å; V33-K44 HydrophobicContact CG1-CG 4.4Å; V33-E45 CarbonylContact C-O 3.57Å; V33-E45 VanDerWaalsContact CA-O 3.28Å; V33-E45 WeakPolarHBondContact CA-O 3.08Å; V33-I51 HydrophobicContact CG1-CG1 4.26Å; V33-W59 HydrophobicContact CG1-CH2 3.98Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.8Very high98.1Very high72 Ų7250.1 Ų50.127%0.27227%0.271SS..EExtended strand (participates in β ladder)trans-139.3145.5173.7-179.6179.3173.596.73.7111.5T23 V24 D36 K44 E45 R47T23-R34 CarbonylContact O-C 3.6Å; T23-R34 VanDerWaalsContact O-CA 3.3Å; T23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.34Å; V24-R34 HydrophobicContact CG1-CG 4.12Å; R34-D36 IonicContact CZ-OD2 2.74Å; R34-D36 IonicContact NH2-OD2 2.94Å; R34-D36 PolarHBondContact NH2-OD2 3.45Å; R34-K44 CarbonylContact O-C 3.58Å; R34-K44 WeakPolarHBondContact O-CA 3.31Å; R34-E45 PolarHBondContact N-O 2.84Å; R34-E45 PolarHBondContact O-N 3.34Å; R34-R47 HydrophobicContact CB-CG 3.93Å
35F98.9Very high98.1Very high2 Ų251.6 Ų51.61%0.00928%0.276CS..EExtended strand (participates in β ladder)trans-129.8144.3163175.6-88.3000109.2F21 I22 T23 P42 R43 K44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.08Å; F21-F35 HydrophobicContact CD1-CE1 4.04Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å; T23-F35 PolarHBondContact N-O 3.47Å; T23-F35 PolarHBondContact O-N 2.9Å; T23-F35 WeakPolarHBondContact OG1-CB 3.18Å; F35-P42 HydrophobicContact CE2-CB 3.85Å; F35-P42 HydrophobicContact CZ-CB 3.78Å; F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.3Å; F35-K44 HydrophobicContact CB-CD 3.97Å; F35-S66 VanDerWaalsContact CG-CB 3.43Å; F35-K67 HydrophobicContact CE2-CG 4.34Å; F35-K67 HydrophobicContact CZ-CG 4.28Å
36D98.8Very high98.1Very high21 Ų2153.8 Ų53.811%0.11229%0.29CS..EExtended strand (participates in β ladder)trans-141119.3175.8-160.8-30000109.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 2.91Å; R20-D36 PolarHBondContact NE-OD1 3.07Å; R20-D36 IonicContact NE-OD2 2.61Å; R20-D36 IonicContact NH2-OD1 3.61Å; R20-D36 PolarHBondContact NH2-OD1 2.9Å; R20-D36 IonicContact NH2-OD2 3.59Å; R20-D36 PolarHBondContact NH2-OD2 2.91Å; R34-D36 IonicContact CZ-OD2 2.74Å; R34-D36 IonicContact NH2-OD2 2.94Å; R34-D36 PolarHBondContact NH2-OD2 3.45Å; D36-D38 PolarHBondContact O-N 2.83Å; D36-D38 PolarHBondContact OD1-N 2.89Å; D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.38Å; D36-A39 PolarHBondContact O-N 3.27Å
37S98.4Very high98.1Very high26 Ų2656.1 Ų56.118%0.18230%0.298CS..THydrogen-bonded Turntrans-66.3-20.7-178.668.40000113.3F21 P42F21-S37 PolarHBondContact N-OG 3.41Å; F21-S37 PolarHBondContact O-N 3.08Å; F21-S37 PolarHBondContact O-OG 3.27Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å
38D97.8Very high98Very high65 Ų6556.3 Ų56.335%0.34830%0.3SS..THydrogen-bonded Turntrans-88.7-3.2179.9-79.34.2000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.64Å; R13-D38 IonicContact CZ-OD2 3.34Å; R13-D38 IonicContact NH1-OD1 3.83Å; R13-D38 PolarHBondContact NH1-OD1 3.23Å; R13-D38 IonicContact NH1-OD2 2.73Å; R13-D38 PolarHBondContact NH1-OD2 3.08Å; R13-D38 IonicContact NH2-OD1 3.54Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 2.77Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.04Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.64Å; D36-D38 PolarHBondContact O-N 2.83Å; D36-D38 PolarHBondContact OD1-N 2.89Å
39A97.4Very high98Very high38 Ų3859.6 Ų59.631%0.31432%0.323SS..SBendtrans-62.6149.5174.700000110.8D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.38Å; D36-A39 PolarHBondContact O-N 3.27Å; A39-S41 PolarHBondContact O-N 3.32Å; A39-P42 WeakPolarHBondContact O-CD 3.23Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.34Å
40T96.6Very high98Very high158 Ų15852.7 Ų52.797%0.96929%0.286SS*.SBendtrans-58.2-32.5177.6-50.40000112.6
41S96.9Very high98Very high81 Ų8150.1 Ų50.157%0.56627%0.27SS*.SBendtrans-132.486.6172.4-173.10000109.1A39 R43A39-S41 PolarHBondContact O-N 3.32Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97.7Very high97.9Very high37 Ų3753.7 Ų53.724%0.2429%0.285CS..  trans-63.2114-174.9-23.935000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.85Å; F35-P42 HydrophobicContact CZ-CB 3.78Å; S37-P42 WeakPolarHBondContact O-CG 3.36Å; A39-P42 WeakPolarHBondContact O-CD 3.23Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.34Å; P42-K67 VanDerWaalsContact O-CE 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.47Å
43R98.4Very high97.7Very high143 Ų14359.6 Ų59.654%0.5431%0.313SS..  trans-147.2160.8176.865.7-175.9176.5-170.12.3110.9F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.3Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 3.9Å; R43-E45 IonicContact NE-OE1 3.51Å; R43-T63 HydrophobicContact CB-CG2 4.06Å
44K98.6Very high97.7Very high7 Ų760.1 Ų60.13%0.0332%0.315CS..  trans-73.8127.2169.8-163.574.21541720107.7T23 V33 R34 F35 W59 E62 T63T23-K44 PolarHBondContact OG1-NZ 2.84Å; V33-K44 HydrophobicContact CB-CD 4.26Å; V33-K44 HydrophobicContact CB-CG 4.29Å; V33-K44 HydrophobicContact CG1-CG 4.4Å; R34-K44 CarbonylContact O-C 3.58Å; R34-K44 WeakPolarHBondContact O-CA 3.31Å; F35-K44 HydrophobicContact CB-CD 3.97Å; K44-W59 HydrophobicContact CB-CE3 4.31Å; K44-W59 HydrophobicContact CG-CE3 4.4Å; K44-W59 HydrophobicContact CG-CZ3 4.19Å; K44-E62 HydrophobicContact CB-CB 3.94Å; K44-E62 HydrophobicContact CG-CB 3.82Å; K44-T63 PolarHBondContact N-OG1 2.62Å
45E98.4Very high97.6Very high54 Ų5458.7 Ų58.725%0.25232%0.323SS..EExtended strand (participates in β ladder)trans-119141.2-174-62.6-175.6142.300111.1V33 R34 R43 R47V33-E45 CarbonylContact C-O 3.57Å; V33-E45 VanDerWaalsContact CA-O 3.28Å; V33-E45 WeakPolarHBondContact CA-O 3.08Å; R34-E45 PolarHBondContact N-O 2.84Å; R34-E45 PolarHBondContact O-N 3.34Å; R43-E45 HydrophobicContact CG-CG 3.9Å; R43-E45 IonicContact NE-OE1 3.51Å; E45-R47 IonicContact OE2-CZ 3.66Å; E45-R47 IonicContact OE2-NH2 3.97Å; E45-R47 PolarHBondContact OE2-NH2 2.78Å
46P98.4Very high97.5Very high47 Ų4768.1 Ų68.131%0.30536%0.358SS..EExtended strand (participates in β ladder)trans-66.8146.7172.229.4-34.5000110.9I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.53Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å
47R98.4Very high97.5Very high124 Ų12475.3 Ų75.347%0.46839%0.391SS..  trans-131.40.7174.9-61-64.9169.9172.4-3.7113.1L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.03Å; L31-R47 HydrophobicContact CD2-CG 4.03Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.16Å; L31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 2.93Å; R34-R47 HydrophobicContact CB-CG 3.93Å; E45-R47 IonicContact OE2-CZ 3.66Å; E45-R47 IonicContact OE2-NH2 3.97Å; E45-R47 PolarHBondContact OE2-NH2 2.78Å
48A97.2Very high97.5Very high5 Ų575 Ų754%0.04139%0.386CS..SBendtrans-137.5145171.600000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.36Å; F32-A48 HydrophobicContact CB-CB 4.1Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.43Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.25Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 2.88Å
49P96.9Very high97.5Very high106 Ų10673.8 Ų73.869%0.68838%0.377SS*.G310 helixtrans-59.3-37.9-175.2-26.534.8000114.1I51 E52P49-I51 PolarHBondContact O-N 3.45Å; P49-E52 WeakPolarHBondContact O-CB 3.28Å; P49-E52 PolarHBondContact O-N 3.44Å; P49-E52 VanDerWaalsContact O-N 3.07Å
50W96.4Very high97.5Very high16 Ų1676 Ų766%0.06138%0.383CS..G310 helixtrans-69-14.7-175.953.9-105.7000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.41Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.1Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.62Å; F32-W50 HydrophobicContact CD2-CH2 3.62Å; F32-W50 AromaticContact CD2-CZ3 3.96Å; F32-W50 HydrophobicContact CD2-CZ3 3.96Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CZ2 4.02Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.43Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.25Å; W50-Q53 WeakPolarHBondContact O-CG 3.49Å; W50-Y170 HydrophobicContact CH2-CG 4.25Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD2 4.41Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; W50-N173 HydrophobicContact CB-CB 4.36Å; W50-N173 WeakPolarHBondContact CB-O 3.48Å; W50-N173 HydrophobicContact CE3-CB 4.41Å; W50-L178 HydrophobicContact CD2-CD1 4.46Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å
51I97.8Very high97.6Very high0 Ų074.8 Ų74.80%036%0.361CS..G310 helixtrans-87.2-18174.1-163.372.1000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.85Å; F32-I51 HydrophobicContact CD2-CG1 3.9Å; F32-I51 HydrophobicContact CE2-CD1 4.04Å; F32-I51 HydrophobicContact CE2-CG1 4.42Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.37Å; V33-I51 HydrophobicContact CG1-CG1 4.26Å; P46-I51 HydrophobicContact CB-CG2 3.53Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 2.88Å; P49-I51 PolarHBondContact O-N 3.45Å; I51-Q53 PolarHBondContact O-N 3.43Å; I51-Q53 VanDerWaalsContact O-N 3.17Å; I51-E54 HydrophobicContact CD1-CG 3.57Å; I51-E54 HydrophobicContact CG1-CG 4.03Å; I51-E54 VanDerWaalsContact O-CB 3.27Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 3.23Å; I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.36Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; I51-Y170 HydrophobicContact CD1-CD1 3.75Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å
52E96.4Very high97.7Very high126 Ų12671.9 Ų71.959%0.58934%0.338SS*.THydrogen-bonded Turntrans-65-22.6-177.3-63.5-177.7-171.400113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P49-E52 WeakPolarHBondContact O-CB 3.28Å; P49-E52 PolarHBondContact O-N 3.44Å; P49-E52 VanDerWaalsContact O-N 3.07Å; E52-E54 PolarHBondContact O-N 3.03Å
53Q95.5Very high97.8Very high124 Ų12470.9 Ų70.958%0.57933%0.331SS*.THydrogen-bonded Turntrans-71.4-10.8174.772.3-173.435.900113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.49Å; I51-Q53 PolarHBondContact O-N 3.43Å; I51-Q53 VanDerWaalsContact O-N 3.17Å; Q53-N173 PolarHBondContact NE2-ND2 3.32Å; Q53-N173 PolarHBondContact NE2-OD1 3.28Å
54E97.3Very high97.8Very high11 Ų1169.3 Ų69.35%0.05133%0.33CS..SBendtrans-61.8136.1172.9-71-61.2145.200111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.57Å; I51-E54 HydrophobicContact CG1-CG 4.03Å; I51-E54 VanDerWaalsContact O-CB 3.27Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 3.23Å; E52-E54 PolarHBondContact O-N 3.03Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.88Å; E54-Y58 HydrophobicContact CG-CD1 3.83Å; E54-Y58 HydrophobicContact CG-CE1 4.04Å; E54-Y58 HydrophobicContact CG-CG 4.11Å; E54-W59 HydrophobicContact CB-CZ2 4.29Å; E54-W59 PolarHBondContact O-NE1 2.79Å; E54-R169 IonicContact OE1-CZ 3.64Å; E54-R169 IonicContact OE1-NE 3.34Å; E54-R169 PolarHBondContact OE1-NE 3.12Å; E54-R169 IonicContact OE1-NH2 2.7Å; E54-R169 PolarHBondContact OE1-NH2 2.96Å; E54-R169 IonicContact OE2-CZ 3.76Å; E54-R169 IonicContact OE2-NE 3.78Å; E54-R169 IonicContact OE2-NH1 2.8Å; E54-R169 IonicContact OE2-NH2 3.42Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E54-N173 PolarHBondContact OE1-ND2 3.12Å
55G97.1Very high97.7Very high42 Ų4272.2 Ų72.243%0.43335%0.346SS..  trans-69.6165.5-176.900000113.3E57 Y58 W59G55-E57 PolarHBondContact O-N 3.27Å; G55-Y58 WeakPolarHBondContact O-CB 3.29Å; G55-Y58 PolarHBondContact O-N 3.16Å; G55-W59 VanDerWaalsContact O-CD1 3.29Å; G55-W59 PolarHBondContact O-N 3.38Å
56R97.6Very high97.8Very high200 Ų20069.8 Ų69.876%0.75533%0.334SS*.Hα-helixtrans-52.4-39.8178.6-179.8178.3173.7176.32.6113.4Y58 W59 D60R56-Y58 VanDerWaalsContact C-N 3.29Å; R56-Y58 PolarHBondContact O-N 2.91Å; R56-W59 PolarHBondContact O-N 2.96Å; R56-D60 WeakPolarHBondContact CG-OD2 3.27Å; R56-D60 IonicContact NE-OD2 3.51Å; R56-D60 PolarHBondContact NE-OD2 2.93Å; R56-D60 WeakPolarHBondContact O-CB 3.34Å; R56-D60 PolarHBondContact O-N 3.27Å
57E98Very high97.8Very high171 Ų17172 Ų7280%0.79934%0.339SS*.Hα-helixtrans-60.6-37.1-179.8-65.4-179.317600112.8G55 R61G55-E57 PolarHBondContact O-N 3.27Å; E57-R61 VanDerWaalsContact O-CB 3.25Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.01Å
58Y98Very high97.8Very high20 Ų2069.4 Ų69.48%0.07834%0.337CS..Hα-helixtrans-62.1-52.2174.3171.9-95.2000110.2I51 E54 G55 R56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.88Å; E54-Y58 HydrophobicContact CG-CD1 3.83Å; E54-Y58 HydrophobicContact CG-CE1 4.04Å; E54-Y58 HydrophobicContact CG-CG 4.11Å; G55-Y58 WeakPolarHBondContact O-CB 3.29Å; G55-Y58 PolarHBondContact O-N 3.16Å; R56-Y58 VanDerWaalsContact C-N 3.29Å; R56-Y58 PolarHBondContact O-N 2.91Å; Y58-D60 PolarHBondContact O-N 2.81Å; Y58-R61 PolarHBondContact O-N 2.68Å; Y58-E62 HydrophobicContact CD1-CG 4.3Å; Y58-E62 HydrophobicContact CD2-CG 4.08Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.36Å; Y58-E62 WeakPolarHBondContact O-CG 3.38Å; Y58-E62 PolarHBondContact O-N 3.03Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.5Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 3.38Å
59W98.5Very high97.8Very high39 Ų3970.5 Ų70.515%0.14834%0.342CS..Hα-helixtrans-63.6-40.2-178.1-65.3113.5000113.4V33 K44 P46 I51 E54 G55 R56 T63V33-W59 HydrophobicContact CG1-CH2 3.98Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; K44-W59 HydrophobicContact CB-CE3 4.31Å; K44-W59 HydrophobicContact CG-CE3 4.4Å; K44-W59 HydrophobicContact CG-CZ3 4.19Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.36Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; E54-W59 HydrophobicContact CB-CZ2 4.29Å; E54-W59 PolarHBondContact O-NE1 2.79Å; G55-W59 VanDerWaalsContact O-CD1 3.29Å; G55-W59 PolarHBondContact O-N 3.38Å; R56-W59 PolarHBondContact O-N 2.96Å; W59-T63 WeakPolarHBondContact O-CB 3.11Å; W59-T63 PolarHBondContact O-N 3.28Å; W59-T63 PolarHBondContact O-OG1 2.85Å
60D98.5Very high97.9Very high85 Ų8566.2 Ų66.246%0.45531%0.314SS..Hα-helixtrans-64.9-43.8176.6-74.9-17.7000110.4R56 Y58 Q64R56-D60 WeakPolarHBondContact CG-OD2 3.27Å; R56-D60 IonicContact NE-OD2 3.51Å; R56-D60 PolarHBondContact NE-OD2 2.93Å; R56-D60 WeakPolarHBondContact O-CB 3.34Å; R56-D60 PolarHBondContact O-N 3.27Å; Y58-D60 PolarHBondContact O-N 2.81Å; D60-Q64 WeakPolarHBondContact O-CB 3.33Å; D60-Q64 PolarHBondContact O-N 3.39Å
61R98.3Very high98Very high133 Ų13369.5 Ų69.550%0.50233%0.33SS..Hα-helixtrans-63.3-51.9176.6-171-172.276.5-175.43.8112.4E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.25Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.01Å; Y58-R61 PolarHBondContact O-N 2.68Å; R61-T63 VanDerWaalsContact C-N 3.27Å; R61-T63 PolarHBondContact O-N 2.87Å; R61-Q64 PolarHBondContact O-N 3.32Å; R61-Q64 VanDerWaalsContact O-N 3.12Å; R61-I65 HydrophobicContact CG-CD1 4.03Å; R61-I65 WeakPolarHBondContact O-CG1 3.47Å; R61-I65 PolarHBondContact O-N 2.73Å
62E98.4Very high98Very high20 Ų2072.1 Ų72.19%0.09335%0.347CS..Hα-helixtrans-64.8-33.8-178.3-65.9-54.6127.500112.1K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.94Å; K44-E62 HydrophobicContact CG-CB 3.82Å; Y58-E62 HydrophobicContact CD1-CG 4.3Å; Y58-E62 HydrophobicContact CD2-CG 4.08Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.7Å; Y58-E62 HydrophobicContact CG-CG 4.36Å; Y58-E62 WeakPolarHBondContact O-CG 3.38Å; Y58-E62 PolarHBondContact O-N 3.03Å; E62-S66 WeakPolarHBondContact O-CB 3.14Å; E62-S66 PolarHBondContact O-N 2.82Å; E62-S66 PolarHBondContact O-OG 3.46Å
63T98.8Very high98.1Very high15 Ų1566.5 Ų66.59%0.09232%0.32CS..Hα-helixtrans-64.2-46.1171.8-66.20000111.1R43 K44 W59 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.06Å; K44-T63 PolarHBondContact N-OG1 2.62Å; W59-T63 WeakPolarHBondContact O-CB 3.11Å; W59-T63 PolarHBondContact O-N 3.28Å; W59-T63 PolarHBondContact O-OG1 2.85Å; R61-T63 VanDerWaalsContact C-N 3.27Å; R61-T63 PolarHBondContact O-N 2.87Å; T63-S66 PolarHBondContact O-N 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 3.05Å
64Q98.6Very high98.2Very high111 Ų11162.9 Ų62.952%0.51930%0.301SS..Hα-helixtrans-64.7-42.4179.8-172.758.528.600111.8D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.33Å; D60-Q64 PolarHBondContact O-N 3.39Å; R61-Q64 PolarHBondContact O-N 3.32Å; R61-Q64 VanDerWaalsContact O-N 3.12Å; Q64-S66 VanDerWaalsContact C-N 3.32Å; Q64-S66 PolarHBondContact O-N 2.7Å; Q64-K67 PolarHBondContact O-N 3.15Å; Q64-T68 PolarHBondContact O-N 2.87Å; Q64-T68 PolarHBondContact O-OG1 3.05Å
65I98.2Very high98.2Very high68 Ų6868 Ų6835%0.34933%0.325SS..Hα-helixtrans-57.2-46.8173.7-69167.2000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.03Å; R61-I65 WeakPolarHBondContact O-CG1 3.47Å; R61-I65 PolarHBondContact O-N 2.73Å; I65-K67 VanDerWaalsContact C-N 3.32Å; I65-K67 PolarHBondContact O-N 3.14Å; I65-T68 PolarHBondContact O-N 2.82Å; I65-N69 WeakPolarHBondContact O-CB 3.47Å; I65-N69 PolarHBondContact O-N 2.85Å
66S98.6Very high98.3Very high2 Ų269.1 Ų69.11%0.01432%0.321CS..Hα-helixtrans-63.4-36.7179.4-58.70000112.7F35 E62 T63 Q64 T70F35-S66 VanDerWaalsContact CG-CB 3.43Å; E62-S66 WeakPolarHBondContact O-CB 3.14Å; E62-S66 PolarHBondContact O-N 2.82Å; E62-S66 PolarHBondContact O-OG 3.46Å; T63-S66 PolarHBondContact O-N 3.29Å; Q64-S66 VanDerWaalsContact C-N 3.32Å; Q64-S66 PolarHBondContact O-N 2.7Å; S66-T70 PolarHBondContact O-N 2.95Å; S66-T70 PolarHBondContact O-OG1 3.05Å
67K98.4Very high98.3Very high93 Ų9359.8 Ų59.840%0.40429%0.286SS..Hα-helixtrans-67.8-42.7174.7-74.4177.4177.2177.70112.2F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.34Å; F35-K67 HydrophobicContact CZ-CG 4.28Å; P42-K67 VanDerWaalsContact O-CE 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.47Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 3.05Å; Q64-K67 PolarHBondContact O-N 3.15Å; I65-K67 VanDerWaalsContact C-N 3.32Å; I65-K67 PolarHBondContact O-N 3.14Å; K67-T70 WeakPolarHBondContact O-CB 3.07Å; K67-T70 PolarHBondContact O-N 3.43Å; K67-Q71 PolarHBondContact O-N 3.09Å
68T98.5Very high98.3Very high71 Ų7157.9 Ų57.944%0.43627%0.272SS..Hα-helixtrans-60.2-47.9173.5-60.90000110.5Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.87Å; Q64-T68 PolarHBondContact O-OG1 3.05Å; I65-T68 PolarHBondContact O-N 2.82Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.98Å; T68-Q71 WeakPolarHBondContact O-CB 3.02Å; T68-Q71 PolarHBondContact O-N 2.83Å; T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.42Å
69N98.4Very high98.3Very high27 Ų2758.5 Ų58.514%0.14428%0.278CS..Hα-helixtrans-61.1-34.8177.6-73.7-22.8000112.4Y8 F21 I65 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.33Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.17Å; Y8-N69 PolarHBondContact OH-ND2 3.32Å; F21-N69 HydrophobicContact CE1-CB 3.65Å; F21-N69 HydrophobicContact CE2-CB 4.44Å; F21-N69 HydrophobicContact CZ-CB 3.53Å; I65-N69 WeakPolarHBondContact O-CB 3.47Å; I65-N69 PolarHBondContact O-N 2.85Å; N69-Q71 PolarHBondContact O-N 3Å; N69-T72 PolarHBondContact O-N 2.04Å; N69-Y73 HydrophobicContact CB-CD2 4.3Å; N69-Y73 HydrophobicContact CB-CE2 4.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.45Å; N69-Y73 PolarHBondContact O-N 2.91Å
70T98.4Very high98.2Very high16 Ų1657 Ų5710%0.09827%0.274CS..Hα-helixtrans-55.7-38.7173.6-57.40000111.9F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 VanDerWaalsContact CD1-OG1 3.24Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.36Å; S66-T70 PolarHBondContact O-N 2.95Å; S66-T70 PolarHBondContact O-OG1 3.05Å; K67-T70 WeakPolarHBondContact O-CB 3.07Å; K67-T70 PolarHBondContact O-N 3.43Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.98Å; T70-R74 WeakPolarHBondContact O-CB 3.37Å; T70-R74 PolarHBondContact O-N 2.97Å
71Q98.1Very high98.2Very high85 Ų8554.3 Ų54.340%0.39726%0.259SS..Hα-helixtrans-75.2-46176.4-58.1-52.8-48.500111.8K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.09Å; T68-Q71 WeakPolarHBondContact O-CB 3.02Å; T68-Q71 PolarHBondContact O-N 2.83Å; N69-Q71 PolarHBondContact O-N 3Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.88Å; Q71-R74 WeakPolarHBondContact O-CB 3.5Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-E75 PolarHBondContact O-N 2.89Å; Q71-E75 VanDerWaalsContact O-N 3.12Å
72T98.3Very high98.1Very high56 Ų5655.8 Ų55.834%0.34426%0.264SS..Hα-helixtrans-55.1-47.1177.9-55.60000111.7T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.42Å; N69-T72 PolarHBondContact O-N 2.04Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 2.82Å; T72-E75 PolarHBondContact O-N 2.94Å; T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 2.7Å; T72-N76 PolarHBondContact O-OD1 2.89Å
73Y98.1Very high98.1Very high7 Ų757.1 Ų57.13%0.02727%0.269CS..Hα-helixtrans-72.4-27.4-178.2-82.8-95.8000113.4Y8 A10 F21 N69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.75Å; Y8-Y73 HydrophobicContact CD2-CE2 3.75Å; Y8-Y73 AromaticContact CD2-CZ 3.82Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.28Å; Y8-Y73 HydrophobicContact CE2-CE2 4.38Å; A10-Y73 HydrophobicContact CB-CD1 3.8Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; F21-Y73 HydrophobicContact CD2-CD2 4.31Å; F21-Y73 HydrophobicContact CD2-CG 4.16Å; F21-Y73 HydrophobicContact CE2-CD1 4.36Å; F21-Y73 AromaticContact CE2-CD2 3.56Å; F21-Y73 HydrophobicContact CE2-CD2 3.56Å; F21-Y73 AromaticContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CE2 3.99Å; F21-Y73 AromaticContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CZ-CD2 4.1Å; F21-Y73 HydrophobicContact CZ-CE2 4.31Å; N69-Y73 HydrophobicContact CB-CD2 4.3Å; N69-Y73 HydrophobicContact CB-CE2 4.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.45Å; N69-Y73 PolarHBondContact O-N 2.91Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.88Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; Y73-N76 PolarHBondContact O-N 2.87Å; Y73-L77 WeakPolarHBondContact O-CG 3.26Å; Y73-L77 PolarHBondContact O-N 2.94Å; Y73-I94 HydrophobicContact CD1-CB 4.22Å; Y73-I94 HydrophobicContact CD1-CG2 3.75Å; Y73-I94 HydrophobicContact CE1-CG2 3.62Å; Y73-R96 HydrophobicContact CE1-CB 4.46Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.38Å
74R97.9Very high98Very high49 Ų4959.5 Ų59.519%0.18528%0.277CS..Hα-helixtrans-62.1-43.3169.6177.1-168.9-60.9-177.1-13.3111E18 P19 T70 Q71 T72 R78E18-R74 WeakPolarHBondContact OE2-CD 3.31Å; E18-R74 IonicContact OE2-CZ 3.14Å; E18-R74 IonicContact OE2-NE 3.7Å; E18-R74 PolarHBondContact OE2-NE 3Å; E18-R74 IonicContact OE2-NH1 3.77Å; E18-R74 IonicContact OE2-NH2 3.5Å; E18-R74 PolarHBondContact OE2-NH2 3.04Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.18Å; T70-R74 WeakPolarHBondContact O-CB 3.37Å; T70-R74 PolarHBondContact O-N 2.97Å; Q71-R74 WeakPolarHBondContact O-CB 3.5Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 2.82Å; R74-R78 PolarHBondContact O-N 2.7Å
75E98Very high98Very high119 Ų11961.4 Ų61.456%0.55629%0.291SS*.Hα-helixtrans-70-37.6176.2-67.1-179179.200112.3Q71 T72 Y73 R78 T79Q71-E75 PolarHBondContact O-N 2.89Å; Q71-E75 VanDerWaalsContact O-N 3.12Å; T72-E75 PolarHBondContact O-N 2.94Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; E75-R78 PolarHBondContact O-N 3.47Å; E75-T79 PolarHBondContact O-N 2.75Å; E75-T79 PolarHBondContact O-OG1 3.22Å; E75-T79 VanDerWaalsContact O-OG1 3.08Å
76N98.1Very high97.9Very high64 Ų6461.3 Ų61.334%0.34229%0.289SS..Hα-helixtrans-62.7-41.9175.3-68.8-10.4000111.5T72 Y73 R78 T79 A80 I94T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 2.7Å; T72-N76 PolarHBondContact O-OD1 2.89Å; Y73-N76 PolarHBondContact O-N 2.87Å; N76-R78 VanDerWaalsContact C-N 3.34Å; N76-R78 PolarHBondContact O-N 2.74Å; N76-T79 PolarHBondContact O-N 3.42Å; N76-T79 VanDerWaalsContact O-N 3.1Å; N76-A80 WeakPolarHBondContact O-CB 3.5Å; N76-A80 PolarHBondContact O-N 3.25Å; N76-I94 HydrophobicContact CB-CD1 3.7Å
77L98.3Very high97.7Very high5 Ų565 Ų653%0.02631%0.314CS..Hα-helixtrans-57.8-45.5173.9-79.2164.2000111.6A10 P19 Y73 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.07Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.78Å; Y73-L77 WeakPolarHBondContact O-CG 3.26Å; Y73-L77 PolarHBondContact O-N 2.94Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.61Å; L77-A80 PolarHBondContact O-N 3.12Å; L77-L81 WeakPolarHBondContact O-CG 3.39Å; L77-L81 PolarHBondContact O-N 2.94Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.18Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.85Å; L77-I94 HydrophobicContact CG-CD1 3.94Å; L77-I94 HydrophobicContact CG-CG1 4.29Å; L77-Y117 HydrophobicContact CD2-CE2 4.49Å
78R97.2Very high97.4Very high131 Ų13168.5 Ų68.549%0.49433%0.332SS..Hα-helixtrans-63.7-34.6175.9-67.5175.2-177.91661.1112.4R74 E75 N76R74-R78 PolarHBondContact O-N 2.7Å; E75-R78 PolarHBondContact O-N 3.47Å; N76-R78 VanDerWaalsContact C-N 3.34Å; N76-R78 PolarHBondContact O-N 2.74Å
79T97.9Very high97.1Very high33 Ų3369.2 Ų69.220%0.20235%0.345CS..Hα-helixtrans-71.8-42.7177.5-63.50000111.8E75 N76 L77 L81 R82 Y83E75-T79 PolarHBondContact O-N 2.75Å; E75-T79 PolarHBondContact O-OG1 3.22Å; E75-T79 VanDerWaalsContact O-OG1 3.08Å; N76-T79 PolarHBondContact O-N 3.42Å; N76-T79 VanDerWaalsContact O-N 3.1Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.61Å; T79-L81 VanDerWaalsContact C-N 3.35Å; T79-L81 PolarHBondContact O-N 2.76Å; T79-R82 WeakPolarHBondContact O-CB 3.2Å; T79-R82 PolarHBondContact O-N 3.19Å; T79-R82 VanDerWaalsContact O-N 3.12Å; T79-R82 PolarHBondContact OG1-NH2 3.22Å; T79-Y83 HydrophobicContact CG2-CD1 4.27Å; T79-Y83 HydrophobicContact CG2-CD2 4.27Å; T79-Y83 HydrophobicContact CG2-CE1 3.76Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 2.9Å
80A97.6Very high96.9Very high8 Ų869 Ų697%0.06635%0.35CS..Hα-helixtrans-59.7-44.6176.600000111.4N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.5Å; N76-A80 PolarHBondContact O-N 3.25Å; L77-A80 PolarHBondContact O-N 3.12Å; A80-R82 PolarHBondContact O-N 3.44Å; A80-Y83 PolarHBondContact O-N 3.17Å; A80-Y84 WeakPolarHBondContact O-CD2 3.47Å; A80-Y84 PolarHBondContact O-N 3.1Å; A80-Y117 HydrophobicContact CB-CD2 4.09Å; A80-Y117 HydrophobicContact CB-CE1 4.08Å; A80-Y117 HydrophobicContact CB-CE2 3.61Å
81L97.3Very high96.8Very high27 Ų2771.8 Ų71.814%0.14137%0.37CS..Hα-helixtrans-51-43.3173.9-73.7176.3000112.4L77 T79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.39Å; L77-L81 PolarHBondContact O-N 2.94Å; L77-L81 VanDerWaalsContact O-N 3.1Å; T79-L81 VanDerWaalsContact C-N 3.35Å; T79-L81 PolarHBondContact O-N 2.76Å; L81-N85 WeakPolarHBondContact O-CA 3.3Å; L81-N85 PolarHBondContact O-N 3.43Å; L81-Q86 HydrophobicContact CD2-CB 3.72Å; L81-Q86 PolarHBondContact O-N 2.85Å; L81-E88 HydrophobicContact CD1-CG 4.43Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.36Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.42Å
82R97.4Very high96.8Very high164 Ų16468.5 Ų68.562%0.61935%0.354SS*.Hα-helixtrans-69.8-41.1177.7-67.1-176.2-66-132.6-0.6112.4T79 A80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.2Å; T79-R82 PolarHBondContact O-N 3.19Å; T79-R82 VanDerWaalsContact O-N 3.12Å; T79-R82 PolarHBondContact OG1-NH2 3.22Å; A80-R82 PolarHBondContact O-N 3.44Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.92Å; R82-N85 PolarHBondContact O-N 2.9Å
83Y97.8Very high96.8Very high48 Ų4868.4 Ų68.419%0.18835%0.351CS..Hα-helixtrans-64.8-35.2-179.6-70.8-2.3000112.2T79 A80 Y122 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.27Å; T79-Y83 HydrophobicContact CG2-CD2 4.27Å; T79-Y83 HydrophobicContact CG2-CE1 3.76Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 2.9Å; A80-Y83 PolarHBondContact O-N 3.17Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.44Å; Y83-I141 HydrophobicContact CD1-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CD1 4.45Å; Y83-I141 HydrophobicContact CE1-CG2 4.13Å; Y83-I141 HydrophobicContact CE2-CB 4.14Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.41Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.37Å; Y83-K145 PolarHBondContact OH-NZ 3.18Å
84Y97.8Very high96.9Very high65 Ų6568.8 Ų68.826%0.25535%0.353SS..THydrogen-bonded Turntrans-96.73.9179.9-69.2-74.8000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 WeakPolarHBondContact O-CD2 3.47Å; A80-Y84 PolarHBondContact O-N 3.1Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.92Å; Y84-Q86 PolarHBondContact O-N 3.3Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.41Å; Y84-Y117 HydrophobicContact CD2-CE1 3.41Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.41Å; Y84-Y117 AromaticContact CE2-CD1 3.39Å; Y84-Y117 HydrophobicContact CE2-CD1 3.39Å; Y84-Y117 AromaticContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CG 4.32Å; Y84-Y117 HydrophobicContact CG-CE1 4.18Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.17Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.24Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.44Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 2.95Å; Y84-D136 PolarHBondContact OH-OD2 2.87Å; Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97.1Very high96.9Very high152 Ų15270.3 Ų70.381%0.81336%0.362SS*.THydrogen-bonded Turntrans51.340.4-176.1-57.7-61.4000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.3Å; L81-N85 PolarHBondContact O-N 3.43Å; R82-N85 PolarHBondContact O-N 2.9Å
86Q97Very high96.9Very high66 Ų6667.1 Ų67.131%0.30835%0.345SS..  trans-92.7152.4-177.4-71.2166.5-34.100111.9L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.72Å; L81-Q86 PolarHBondContact O-N 2.85Å; Y84-Q86 PolarHBondContact O-N 3.3Å; Q86-H92 VanDerWaalsContact CD-CE1 3.42Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-CE1 2.87Å; Q86-Y117 PolarHBondContact OE1-OH 3.27Å
87S94.6Very high97Very high78 Ų7865.4 Ų65.455%0.54534%0.335SS..  trans-76.6148.5178.170.90000112.5A89 G90S87-A89 PolarHBondContact O-N 2.81Å; S87-A89 VanDerWaalsContact O-N 3.13Å; S87-G90 PolarHBondContact O-N 2.83Å
88E91.8Very high97Very high168 Ų16866.3 Ų66.379%0.78534%0.339SS*.THydrogen-bonded Turntrans-67.4-10.9174.5-60.8-171.7166.500114.4P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CG-O 3.43Å; L81-E88 HydrophobicContact CD1-CG 4.43Å; E88-G90 VanDerWaalsContact C-N 3.29Å
89A92.8Very high97.1Very high86 Ų8660.1 Ų60.171%0.71132%0.315SS*.THydrogen-bonded Turntrans-76-17.1177.400000113.2S87S87-A89 PolarHBondContact O-N 2.81Å; S87-A89 VanDerWaalsContact O-N 3.13Å
90G93.3Very high97.1Very high23 Ų2358.5 Ų58.524%0.23731%0.306CS..SBendtrans-79.5142-179.800000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.11Å; S87-G90 PolarHBondContact O-N 2.83Å; E88-G90 VanDerWaalsContact C-N 3.29Å; G90-H92 PolarHBondContact O-CD2 2.86Å
91S96.8Very high97.2Very high74 Ų7459.6 Ų59.652%0.51731%0.31SS..  trans-86.5130.9165.8-177.90000108.7S12S12-S91 PolarHBondContact O-OG 2.83Å
92H98.3Very high97.2Very high15 Ų1558.4 Ų58.47%0.06930%0.304CS..  trans-134152.7-174.1-63.9-79.5000110.4M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.25Å; S12-H92 PolarHBondContact N-O 3.34Å; S12-H92 PolarHBondContact OG-N 2.73Å; S12-H92 PolarHBondContact OG-O 2.9Å; L77-H92 HydrophobicContact CD2-CB 4.18Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.36Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.42Å; Q86-H92 VanDerWaalsContact CD-CE1 3.42Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; Q86-H92 PolarHBondContact OE1-CE1 2.87Å; G90-H92 PolarHBondContact O-CD2 2.86Å; H92-Y117 HydrophobicContact CB-CE2 3.91Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.87Å; H92-Y117 PolarHBondContact ND1-OH 3.17Å; H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 WeakPolarHBondContact CB-OD1 3.33Å; H92-D118 IonicContact CE1-OD2 3.01Å; H92-D118 IonicContact CG-OD1 2.87Å; H92-D118 IonicContact CG-OD2 3.67Å; H92-D118 IonicContact ND1-OD1 3.09Å; H92-D118 IonicContact ND1-OD2 3.38Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å
93I98.6Very high97.2Very high54 Ų5450.8 Ų50.828%0.27728%0.276SS..EExtended strand (participates in β ladder)trans-128130-176.4-56.7177.6000109.6T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.92Å; A10-I93 CarbonylContact O-C 3.57Å; A10-I93 VanDerWaalsContact O-CA 3.31Å; A10-I93 WeakPolarHBondContact O-CA 3.32Å; M11-I93 HydrophobicContact CB-CG1 4.26Å; M11-I93 HydrophobicContact CG-CD1 4.46Å; M11-I93 HydrophobicContact CG-CG1 4.01Å; M11-I93 HydrophobicContact SD-CD1 4.44Å; I93-Q95 HydrophobicContact CG2-CG 3.8Å; I93-Y117 WeakPolarHBondContact O-CA 3.46Å; I93-Y117 VanDerWaalsContact O-CD2 3.31Å; I93-Y117 WeakPolarHBondContact O-CD2 3.38Å; I93-D118 PolarHBondContact N-OD1 2.89Å; I93-D118 PolarHBondContact O-N 2.98Å
94I98.8Very high97.1Very high15 Ų1554.4 Ų54.48%0.07731%0.306CS..EExtended strand (participates in β ladder)trans-106.8134.4162.2-66.1173000107.9T9 A10 Y73 N76 L77 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.39Å; A10-I94 PolarHBondContact N-O 3.38Å; A10-I94 PolarHBondContact O-N 3.17Å; Y73-I94 HydrophobicContact CD1-CB 4.22Å; Y73-I94 HydrophobicContact CD1-CG2 3.75Å; Y73-I94 HydrophobicContact CE1-CG2 3.62Å; N76-I94 HydrophobicContact CB-CD1 3.7Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.85Å; L77-I94 HydrophobicContact CG-CD1 3.94Å; L77-I94 HydrophobicContact CG-CG1 4.29Å; I94-A116 WeakPolarHBondContact CA-O 3.15Å; I94-Y117 HydrophobicContact CG1-CD2 3.62Å; I94-Y117 HydrophobicContact CG1-CE2 4.06Å
95Q98.8Very high96.9Very high81 Ų8155.6 Ų55.638%0.37932%0.316SS..EExtended strand (participates in β ladder)trans-122.5143.9172.3-60176.8-92.300109.5Y8 T9 I93 D115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.2Å; T9-Q95 HydrophobicContact CG2-CG 4.3Å; I93-Q95 HydrophobicContact CG2-CG 3.8Å; Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.31Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 3.43Å; Q95-A116 PolarHBondContact O-N 3.04Å
96R98.7Very high96.8Very high53 Ų5349 Ų4920%0.229%0.285CS..EExtended strand (participates in β ladder)trans-128.2136.7169.7-177.7171.8179-168.9-1.5109.5F7 Y8 Y73 Y98 D113 Q114 D115 D155F7-R96 CarbonylContact C-O 3.53Å; F7-R96 WeakPolarHBondContact CA-O 3.19Å; Y8-R96 PolarHBondContact N-O 3.1Å; Y8-R96 PolarHBondContact O-N 3.27Å; Y8-R96 VanDerWaalsContact O-N 3.09Å; Y73-R96 HydrophobicContact CE1-CB 4.46Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.38Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; R96-D113 IonicContact CZ-OD1 3.9Å; R96-D113 IonicContact CZ-OD2 3.57Å; R96-D113 IonicContact NE-OD1 3.2Å; R96-D113 PolarHBondContact NE-OD1 2.97Å; R96-D113 IonicContact NE-OD2 2.89Å; R96-D113 VanDerWaalsContact NH2-CG 3.31Å; R96-D113 IonicContact NH2-OD1 3.82Å; R96-D113 PolarHBondContact NH2-OD1 2.97Å; R96-D113 IonicContact NH2-OD2 3.44Å; R96-D113 PolarHBondContact NH2-OD2 2.84Å; R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.31Å; R96-D115 WeakPolarHBondContact CB-OD1 2.98Å; R96-D115 WeakPolarHBondContact CD-OD1 3.49Å; R96-D115 WeakPolarHBondContact CG-OD1 3.16Å; R96-D155 IonicContact NH2-OD1 2.66Å
97M98.8Very high96.8Very high27 Ų2753.9 Ų53.913%0.13330%0.3CS..EExtended strand (participates in β ladder)trans-123.2123.4167.6-176.1-77.6-61.800108.6R5 Y6 F7 Y112 D113 Q114R5-M97 PolarHBondContact NH1-SD 3.32Å; Y6-M97 WeakPolarHBondContact O-CA 3.06Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.1Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4Å; M97-Y112 HydrophobicContact CE-CD1 4.15Å; M97-Y112 HydrophobicContact CE-CG 4.29Å; M97-D113 WeakPolarHBondContact O-CA 3.34Å; M97-Q114 HydrophobicContact CE-CB 4.48Å; M97-Q114 HydrophobicContact CE-CG 4.1Å; M97-Q114 PolarHBondContact N-O 2.99Å; M97-Q114 PolarHBondContact O-N 3.15Å
98Y98.8Very high97Very high25 Ų2552.5 Ų52.510%0.09829%0.286CS..EExtended strand (participates in β ladder)trans-141.3158.2174.873-82.7000110.8Y6 Y8 R96 Y112 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.71Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.33Å; Y6-Y98 HydrophobicContact CG-CE1 4.17Å; Y6-Y98 HydrophobicContact CG-CE2 4.23Å; Y6-Y98 AromaticContact CG-CZ 3.7Å; Y6-Y98 PolarHBondContact N-O 2.77Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å; Y8-Y98 HydrophobicContact CD1-CE1 4.23Å; Y8-Y98 HydrophobicContact CD2-CE1 4.44Å; Y8-Y98 AromaticContact CE1-CE1 3.61Å; Y8-Y98 HydrophobicContact CE1-CE1 3.61Å; Y8-Y98 AromaticContact CE2-CE1 3.86Å; Y8-Y98 HydrophobicContact CE2-CE1 3.86Å; Y8-Y98 AromaticContact CZ-CE1 3.41Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.41Å; Y8-Y98 AromaticContact CZ-CZ 3.85Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; Y98-Y112 WeakPolarHBondContact CA-O 3.46Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.39Å; Y98-Y158 HydrophobicContact CD2-CD1 4.48Å; Y98-Y158 AromaticContact CD2-CE1 3.74Å; Y98-Y158 HydrophobicContact CD2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.87Å
99G98.8Very high97.3Very high0 Ų050 Ų500%028%0.278CS..EExtended strand (participates in β ladder)trans155.3-171.6-179.600000113.4M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-G111 CarbonylContact O-C 3.5Å; G99-Y112 PolarHBondContact N-O 3.22Å; G99-Y112 PolarHBondContact O-N 2.86Å; G99-L159 WeakPolarHBondContact O-CD2 3.22Å
100C98.8Very high97.5Very high0 Ų049.7 Ų49.70%026%0.258CS..EExtended strand (participates in β ladder)trans-136.8146.5-173.151.60000111.6S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.15Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 3.35Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.47Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.48Å; C100-C163 PolarHBondContact N-SG 3.18Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.35Å
101D98.7Very high97.8Very high31 Ų3148.9 Ų48.917%0.16625%0.25CC..EExtended strand (participates in β ladder)trans-107.1137.7168.1-57.9-17.1000108.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å; R5-D101 IonicContact CZ-OD1 3.79Å; R5-D101 IonicContact NE-OD1 3.62Å; R5-D101 PolarHBondContact NE-OD1 2.91Å; R5-D101 IonicContact NH2-OD1 3.1Å; R5-D101 PolarHBondContact NH2-OD1 2.86Å; R5-D101 IonicContact NH2-OD2 3.14Å; R5-D101 PolarHBondContact NH2-OD2 2.73Å; D101-L109 PolarHBondContact O-N 2.91Å; D101-R110 PolarHBondContact N-O 2.88Å; D101-R110 PolarHBondContact O-N 3.46Å; D101-Y112 HydrophobicContact CB-CE2 4.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.27Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.22Å
102V98.5Very high97.9Very high2 Ų247 Ų471%0.01223%0.231CC..EExtended strand (participates in β ladder)trans-123144.9178.4-59.90000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.39Å; S1-V102 WeakPolarHBondContact CB-O 3.27Å; H2-V102 HydrophobicContact CB-CG2 4.1Å; H2-V102 PolarHBondContact N-O 3.34Å; H2-V102 PolarHBondContact O-N 2.84Å; V102-R107 CarbonylContact C-O 3.49Å; V102-R107 WeakPolarHBondContact CA-O 3.36Å; V102-R107 WeakPolarHBondContact CB-O 3.03Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.55Å; V102-L167 HydrophobicContact CG2-CG 4.21Å
103G97.4Very high97.9Very high3 Ų346.4 Ų46.43%0.03123%0.229CC..  trans-75.2174.8177.200000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 3.18Å; G103-G106 WeakPolarHBondContact O-CA 3.08Å; G103-G106 PolarHBondContact O-N 3.41Å; G103-R107 PolarHBondContact N-O 2.67Å
104P94.9Very high97.9Very high124 Ų12447.3 Ų47.381%0.80523%0.232SC*.THydrogen-bonded Turntrans-59.6-25.6173.5-22.434000113.7G106P104-G106 PolarHBondContact O-N 2.86Å
105D94.8Very high97.9Very high90 Ų9047.6 Ų47.648%0.48123%0.233SC..THydrogen-bonded Turntrans-81.13.5173.570.1-16.2000113.1G103 R107G103-D105 PolarHBondContact O-N 3.18Å; D105-R107 PolarHBondContact O-N 2.9Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.34Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.16Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; D105-R107 IonicContact OD2-CZ 3.13Å; D105-R107 IonicContact OD2-NE 2.62Å; D105-R107 IonicContact OD2-NH1 2.87Å; D105-R107 PolarHBondContact OD2-NH1 2.88Å
106G93.9Very high97.9Very high14 Ų1444.6 Ų44.614%0.14422%0.222CC..SBendtrans72.62.8-178.900000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.08Å; G103-G106 PolarHBondContact O-N 3.41Å; P104-G106 PolarHBondContact O-N 2.86Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 3.35Å; G106-R168 PolarHBondContact O-NH2 3.27Å
107R97.1Very high97.9Very high168 Ų16842.8 Ų42.863%0.63422%0.216SC*.  trans-78.7151.9179.2-65.4-170.9179.4115-7.9111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.49Å; V102-R107 WeakPolarHBondContact CA-O 3.36Å; V102-R107 WeakPolarHBondContact CB-O 3.03Å; G103-R107 PolarHBondContact N-O 2.67Å; D105-R107 PolarHBondContact O-N 2.9Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.34Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.16Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; D105-R107 IonicContact OD2-CZ 3.13Å; D105-R107 IonicContact OD2-NE 2.62Å; D105-R107 IonicContact OD2-NH1 2.87Å; D105-R107 PolarHBondContact OD2-NH1 2.88Å; R107-L109 PolarHBondContact O-N 2.94Å
108L98.4Very high97.9Very high49 Ų4944.6 Ų44.626%0.25723%0.226SC..EExtended strand (participates in β ladder)trans-58.2125.6174.4-175.369.1000109.6C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; L108-L129 HydrophobicContact CD2-CD1 4.16Å; L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å
109L98.1Very high97.8Very high115 Ų11546.1 Ų46.160%0.60225%0.249SC*.EExtended strand (participates in β ladder)trans-95.7-42.2168.1-68.2177.5000110.8D101 R107D101-L109 PolarHBondContact O-N 2.91Å; R107-L109 PolarHBondContact O-N 2.94Å
110R98.1Very high97.8Very high81 Ų8153.8 Ų53.831%0.30628%0.283SS..EExtended strand (participates in β ladder)trans-157.3138.1-177.1-176.2163.8177.6135.16.9112C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.47Å; D101-R110 PolarHBondContact N-O 2.88Å; D101-R110 PolarHBondContact O-N 3.46Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; R110-Y112 HydrophobicContact CB-CE2 3.99Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.18Å; R110-Y112 HydrophobicContact CG-CD2 4.22Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.61Å; R110-E127 IonicContact CZ-OE1 3.47Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 3.54Å; R110-E127 PolarHBondContact NH1-OE2 3.21Å; R110-E127 VanDerWaalsContact NH2-CD 3.35Å; R110-E127 IonicContact NH2-OE1 3.51Å; R110-E127 PolarHBondContact NH2-OE1 2.84Å
111G98.6Very high97.8Very high5 Ų560.1 Ų60.15%0.05232%0.317CS..EExtended strand (participates in β ladder)trans-102.2154.3166.600000111.6G99G99-G111 CarbonylContact O-C 3.5Å
112Y98.7Very high97.8Very high35 Ų3559.8 Ų59.814%0.13731%0.313CS..EExtended strand (participates in β ladder)trans-135.4139.8178.6-57.4-97.8000109.9R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.47Å; R5-Y112 PolarHBondContact NH2-OH 3.39Å; M97-Y112 HydrophobicContact CE-CD1 4.15Å; M97-Y112 HydrophobicContact CE-CG 4.29Å; Y98-Y112 WeakPolarHBondContact CA-O 3.46Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.39Å; G99-Y112 PolarHBondContact N-O 3.22Å; G99-Y112 PolarHBondContact O-N 2.86Å; D101-Y112 HydrophobicContact CB-CE2 4.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.27Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.22Å; R110-Y112 HydrophobicContact CB-CE2 3.99Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.18Å; R110-Y112 HydrophobicContact CG-CD2 4.22Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.61Å
113D98.6Very high97.8Very high3 Ų360 Ų602%0.01631%0.314CS..EExtended strand (participates in β ladder)trans-152.3116.2161.6-168.85.5000109.1R96 M97 A124 L125R96-D113 IonicContact CZ-OD1 3.9Å; R96-D113 IonicContact CZ-OD2 3.57Å; R96-D113 IonicContact NE-OD1 3.2Å; R96-D113 PolarHBondContact NE-OD1 2.97Å; R96-D113 IonicContact NE-OD2 2.89Å; R96-D113 VanDerWaalsContact NH2-CG 3.31Å; R96-D113 IonicContact NH2-OD1 3.82Å; R96-D113 PolarHBondContact NH2-OD1 2.97Å; R96-D113 IonicContact NH2-OD2 3.44Å; R96-D113 PolarHBondContact NH2-OD2 2.84Å; M97-D113 WeakPolarHBondContact O-CA 3.34Å; D113-A124 WeakPolarHBondContact O-CA 3.38Å; D113-L125 HydrophobicContact CB-CB 3.9Å; D113-L125 HydrophobicContact CB-CD2 4.18Å; D113-L125 PolarHBondContact O-N 2.99Å
114Q98.6Very high97.9Very high73 Ų7361 Ų6134%0.34132%0.323SS..EExtended strand (participates in β ladder)trans-144.3127.3-170.4-51-178.2-3.700110R96 M97 A124R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.31Å; M97-Q114 HydrophobicContact CE-CB 4.48Å; M97-Q114 HydrophobicContact CE-CG 4.1Å; M97-Q114 PolarHBondContact N-O 2.99Å; M97-Q114 PolarHBondContact O-N 3.15Å; Q114-A124 HydrophobicContact CB-CB 4.36Å; Q114-A124 HydrophobicContact CG-CB 3.98Å
115D98.8Very high98.1Very high20 Ų2055.6 Ų55.611%0.10729%0.287CS..EExtended strand (participates in β ladder)trans-108.7145.6174.5-71.3-21.7000111Q95 R96 Y122 I123Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.31Å; R96-D115 WeakPolarHBondContact CB-OD1 2.98Å; R96-D115 WeakPolarHBondContact CD-OD1 3.49Å; R96-D115 WeakPolarHBondContact CG-OD1 3.16Å; D115-Y122 HydrophobicContact CB-CD1 4.34Å; D115-Y122 WeakPolarHBondContact O-CB 3.49Å; D115-Y122 PolarHBondContact O-N 3.35Å; D115-I123 HydrophobicContact CB-CG2 4.1Å; D115-I123 PolarHBondContact N-O 2.75Å; D115-I123 PolarHBondContact O-N 2.99Å
116A98.8Very high98.3Very high18 Ų1853.3 Ų53.315%0.14928%0.275CS..EExtended strand (participates in β ladder)trans-128.7148.5172.100000110.9I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.15Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 3.43Å; Q95-A116 PolarHBondContact O-N 3.04Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å
117Y98.8Very high98.5Very high15 Ų1559.1 Ų59.16%0.05930%0.298CS..EExtended strand (participates in β ladder)trans-126.2126.7175.4-173.4-122.5000110.4L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.49Å; A80-Y117 HydrophobicContact CB-CD2 4.09Å; A80-Y117 HydrophobicContact CB-CE1 4.08Å; A80-Y117 HydrophobicContact CB-CE2 3.61Å; Y84-Y117 AromaticContact CD2-CD1 3.64Å; Y84-Y117 HydrophobicContact CD2-CD1 3.64Å; Y84-Y117 AromaticContact CD2-CE1 3.41Å; Y84-Y117 HydrophobicContact CD2-CE1 3.41Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.41Å; Y84-Y117 AromaticContact CE2-CD1 3.39Å; Y84-Y117 HydrophobicContact CE2-CD1 3.39Å; Y84-Y117 AromaticContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CG 4.32Å; Y84-Y117 HydrophobicContact CG-CE1 4.18Å; Q86-Y117 PolarHBondContact OE1-OH 3.27Å; H92-Y117 HydrophobicContact CB-CE2 3.91Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.87Å; H92-Y117 PolarHBondContact ND1-OH 3.17Å; I93-Y117 WeakPolarHBondContact O-CA 3.46Å; I93-Y117 VanDerWaalsContact O-CD2 3.31Å; I93-Y117 WeakPolarHBondContact O-CD2 3.38Å; I94-Y117 HydrophobicContact CG1-CD2 3.62Å; I94-Y117 HydrophobicContact CG1-CE2 4.06Å; Y117-G119 PolarHBondContact O-N 3.12Å; Y117-G119 VanDerWaalsContact O-N 3.15Å; Y117-K120 PolarHBondContact N-O 3.43Å; Y117-K120 PolarHBondContact O-N 3.26Å
118D98.3Very high98.5Very high65 Ų6555 Ų5535%0.34829%0.288SS..THydrogen-bonded Turntrans49.139.5-176.2-66.3-20.3000113.4H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 WeakPolarHBondContact CB-OD1 3.33Å; H92-D118 IonicContact CE1-OD2 3.01Å; H92-D118 IonicContact CG-OD1 2.87Å; H92-D118 IonicContact CG-OD2 3.67Å; H92-D118 IonicContact ND1-OD1 3.09Å; H92-D118 IonicContact ND1-OD2 3.38Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å; I93-D118 PolarHBondContact N-OD1 2.89Å; I93-D118 PolarHBondContact O-N 2.98Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.37Å
119G97.7Very high98.5Very high57 Ų5753.1 Ų53.159%0.58828%0.279SS*.THydrogen-bonded Turntrans78.38.917700000115.2Y117Y117-G119 PolarHBondContact O-N 3.12Å; Y117-G119 VanDerWaalsContact O-N 3.15Å
120K98.6Very high98.5Very high161 Ų16151.1 Ų51.170%0.727%0.274SS*.EExtended strand (participates in β ladder)trans-114.6148.2174.4-64-179.4-179.8178.50110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å; Y117-K120 PolarHBondContact N-O 3.43Å; Y117-K120 PolarHBondContact O-N 3.26Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.37Å; K120-Y122 PolarHBondContact O-N 3.07Å
121D98.8Very high98.5Very high134 Ų13449 Ų4972%0.71727%0.272SS*.EExtended strand (participates in β ladder)trans-53136.5174.1-63.1-8.6000110.4A135D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.18Å
122Y98.8Very high98.5Very high24 Ų2449.2 Ų49.29%0.09427%0.271CS..EExtended strand (participates in β ladder)trans-114.5-64.3178-178.1-108.1000110.2Y83 Y84 D115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.44Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.17Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.24Å; D115-Y122 HydrophobicContact CB-CD1 4.34Å; D115-Y122 WeakPolarHBondContact O-CB 3.49Å; D115-Y122 PolarHBondContact O-N 3.35Å; K120-Y122 PolarHBondContact O-N 3.07Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.89Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 2.86Å; Y122-A139 HydrophobicContact CD1-CB 4.46Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.35Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.23Å; Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 3.18Å
123I98.8Very high98.5Very high5 Ų551.3 Ų51.33%0.02629%0.287CS..EExtended strand (participates in β ladder)trans-149143.4178-163.4171.4000110.3D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.1Å; D115-I123 PolarHBondContact N-O 2.75Å; D115-I123 PolarHBondContact O-N 2.99Å; I123-W132 HydrophobicContact CD1-CB 4.12Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.23Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; I123-T133 WeakPolarHBondContact CA-O 3.28Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å
124A98.9Very high98.5Very high26 Ų2652.2 Ų52.222%0.21530%0.295CS..EExtended strand (participates in β ladder)trans-135.4138.2179.100000111.7D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.38Å; Q114-A124 HydrophobicContact CB-CB 4.36Å; Q114-A124 HydrophobicContact CG-CB 3.98Å; A124-W132 CarbonylContact O-C 3.5Å; A124-W132 WeakPolarHBondContact O-CA 3.42Å; A124-T133 PolarHBondContact N-O 2.84Å; A124-T133 PolarHBondContact O-N 2.63Å
125L98.9Very high98.5Very high9 Ų951.6 Ų51.65%0.04730%0.303CS..EExtended strand (participates in β ladder)trans-70.4128168.6-174.865.1000108.7D113 L129 W132 A152 D155 L159D113-L125 HydrophobicContact CB-CB 3.9Å; D113-L125 HydrophobicContact CB-CD2 4.18Å; D113-L125 PolarHBondContact O-N 2.99Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 3.97Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.43Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.87Å; L125-D155 HydrophobicContact CD2-CB 4.09Å; L125-L159 HydrophobicContact CD2-CD1 3.83Å
126N98.8Very high98.5Very high43 Ų4353.1 Ų53.123%0.2331%0.311CS..  trans-73.7164.4179.3-67.1-29.6000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 3.01Å; N126-S131 WeakPolarHBondContact CB-O 3.5Å; N126-S131 WeakPolarHBondContact CB-OG 3.25Å; N126-S131 PolarHBondContact N-O 3.42Å; N126-S131 PolarHBondContact ND2-O 2.95Å; N126-S131 PolarHBondContact ND2-OG 3.2Å; N126-T133 PolarHBondContact ND2-OG1 2.88Å; N126-T133 PolarHBondContact OD1-OG1 3.23Å
127E98Very high98.5Very high135 Ų13557.5 Ų57.563%0.63134%0.336SS*.THydrogen-bonded Turntrans-60.8-22.9-177.6-62.7-176.5-161.700114R110 L129R110-E127 IonicContact CZ-OE1 3.47Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 3.54Å; R110-E127 PolarHBondContact NH1-OE2 3.21Å; R110-E127 VanDerWaalsContact NH2-CD 3.35Å; R110-E127 IonicContact NH2-OE1 3.51Å; R110-E127 PolarHBondContact NH2-OE1 2.84Å; E127-L129 PolarHBondContact O-N 2.67Å
128D98.1Very high98.5Very high82 Ų8257 Ų5744%0.43934%0.335SS..THydrogen-bonded Turntrans-71.5-817566.123.5000113.5N126 S130 S131N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-N 2.86Å; D128-S130 WeakPolarHBondContact OD1-CA 3.37Å; D128-S130 PolarHBondContact OD1-N 2.82Å; D128-S130 PolarHBondContact OD1-OG 2.64Å; D128-S130 PolarHBondContact OD2-OG 3.17Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 2.78Å; D128-S131 PolarHBondContact OD2-OG 3.18Å
129L98.3Very high98.5Very high10 Ų1054 Ų545%0.05232%0.319CS..SBendtrans52.732-176.7-52.1-177.7000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.16Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; N126-L129 PolarHBondContact O-N 3.01Å; E127-L129 PolarHBondContact O-N 2.67Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.23Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.34Å
130S98.1Very high98.5Very high72 Ų7254.8 Ų54.850%0.50331%0.307SS..SBendtrans-142.2-22-175.368.80000113.7D128D128-S130 PolarHBondContact O-N 2.86Å; D128-S130 WeakPolarHBondContact OD1-CA 3.37Å; D128-S130 PolarHBondContact OD1-N 2.82Å; D128-S130 PolarHBondContact OD1-OG 2.64Å; D128-S130 PolarHBondContact OD2-OG 3.17Å
131S98.4Very high98.5Very high37 Ų3750.1 Ų50.126%0.25929%0.289SS..  trans-124.3161.9-179.269.90000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.5Å; N126-S131 WeakPolarHBondContact CB-OG 3.25Å; N126-S131 PolarHBondContact N-O 3.42Å; N126-S131 PolarHBondContact ND2-O 2.95Å; N126-S131 PolarHBondContact ND2-OG 3.2Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 2.78Å; D128-S131 PolarHBondContact OD2-OG 3.18Å
132W98.8Very high98.5Very high10 Ų1044.5 Ų44.54%0.03826%0.26CS..EExtended strand (participates in β ladder)trans-120.4146.6-176.6-59.991.3000111.5I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.12Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.23Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; A124-W132 CarbonylContact O-C 3.5Å; A124-W132 WeakPolarHBondContact O-CA 3.42Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 3.97Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.43Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 PolarHBondContact O-NE2 3.01Å; W132-W146 AromaticContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.78Å; W132-W146 HydrophobicContact CE3-CE3 3.78Å; 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 4.5Å; W132-W146 AromaticContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CZ2-CD2 4.43Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; 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 4.11Å; W132-A152 HydrophobicContact CZ2-CB 4.14Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.23Å
133T98.8Very high98.5Very high78 Ų7845.2 Ų45.248%0.47926%0.264SS..EExtended strand (participates in β ladder)trans-107.6115.5165.9-65.30000109I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.28Å; A124-T133 PolarHBondContact N-O 2.84Å; A124-T133 PolarHBondContact O-N 2.63Å; N126-T133 PolarHBondContact ND2-OG1 2.88Å; N126-T133 PolarHBondContact OD1-OG1 3.23Å
134A98.8Very high98.5Very high22 Ų2252.5 Ų52.518%0.18229%0.291CS..EExtended strand (participates in β ladder)trans-94.1133.4174.600000110.8A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.36Å
135A98.6Very high98.5Very high60 Ų6056.8 Ų56.850%0.49631%0.305SS..SBendtrans-77.3-29.8-175.800000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.18Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.89Å
136D98.3Very high98.4Very high52 Ų5259.2 Ų59.228%0.27831%0.314SS..SBendtrans-150.4-176.9-178.767.229.2000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.44Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 2.95Å; Y84-D136 PolarHBondContact OH-OD2 2.87Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.44Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.34Å; D136-A138 PolarHBondContact OD1-N 3.28Å; D136-A139 PolarHBondContact O-N 3.49Å; D136-A139 PolarHBondContact OD1-N 3.09Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 3.34Å
137T98.2Very high98.4Very high111 Ų11161.7 Ų61.768%0.68132%0.324SS*.Hα-helixtrans-66.3-27-17952.10000113.8
138A98Very high98.5Very high5 Ų559.4 Ų59.44%0.04133%0.328CS..Hα-helixtrans-72.2-45.617500000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 2.86Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.44Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.34Å; D136-A138 PolarHBondContact OD1-N 3.28Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.22Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.47Å; A138-I141 PolarHBondContact O-N 3.11Å
139A98.5Very high98.5Very high0 Ų058.4 Ų58.40%033%0.331CS..Hα-helixtrans-60.9-33.4174.300000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.46Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.35Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.23Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 3.49Å; D136-A139 PolarHBondContact OD1-N 3.09Å; A139-I141 PolarHBondContact O-N 3.44Å; A139-T142 WeakPolarHBondContact O-CA 2.97Å; A139-T142 WeakPolarHBondContact O-CB 3.4Å; A139-T142 PolarHBondContact O-N 2.66Å; A139-Q143 PolarHBondContact O-N 3.05Å
140Q98.8Very high98.5Very high74 Ų7465.4 Ų65.435%0.34636%0.357SS..Hα-helixtrans-60.5-27.5173.2-74.517410.800113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 3.34Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.22Å; Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.48Å; Q140-R144 VanDerWaalsContact O-N 3.16Å
141I98.4Very high98.5Very high63 Ų6363.2 Ų63.232%0.32334%0.34SS..Hα-helixtrans-67.6-43.5173.7-58.3169.2000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CD1 4.45Å; Y83-I141 HydrophobicContact CE1-CG2 4.13Å; Y83-I141 HydrophobicContact CE2-CB 4.14Å; Y83-I141 HydrophobicContact CE2-CG2 4.02Å; Y83-I141 HydrophobicContact CG-CD1 4.41Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.37Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.47Å; A138-I141 PolarHBondContact O-N 3.11Å; A139-I141 PolarHBondContact O-N 3.44Å; I141-K145 WeakPolarHBondContact O-CG 3.45Å; I141-K145 PolarHBondContact O-N 3.13Å
142T98.4Very high98.5Very high17 Ų1761.8 Ų61.810%0.10433%0.331CS..Hα-helixtrans-63.1-47.8174.2-66.90000110.9Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 3.18Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; A139-T142 WeakPolarHBondContact O-CA 2.97Å; A139-T142 WeakPolarHBondContact O-CB 3.4Å; A139-T142 PolarHBondContact O-N 2.66Å; T142-R144 PolarHBondContact O-N 3.26Å; T142-K145 WeakPolarHBondContact O-CB 3.14Å; T142-K145 PolarHBondContact O-N 3.4Å; T142-K145 VanDerWaalsContact O-N 3.08Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 VanDerWaalsContact CG2-CE2 3.48Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.34Å; T142-W146 HydrophobicContact CG2-CZ2 3.85Å; T142-W146 HydrophobicContact CG2-CZ3 4.48Å; T142-W146 PolarHBondContact O-N 3.28Å
143Q98.8Very high98.5Very high39 Ų3966.4 Ų66.418%0.18235%0.353CS..Hα-helixtrans-51.1-53.3179176173.414.300111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 PolarHBondContact O-NE2 3.01Å; A134-Q143 HydrophobicContact CB-CB 4.36Å; A139-Q143 PolarHBondContact O-N 3.05Å; Q143-K145 VanDerWaalsContact C-N 3.26Å; Q143-K145 PolarHBondContact O-N 3.09Å; Q143-W146 PolarHBondContact O-N 2.75Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 2.89Å; Q143-E147 WeakPolarHBondContact O-CB 3.34Å; Q143-E147 WeakPolarHBondContact O-CG 3.42Å; Q143-E147 PolarHBondContact O-N 3.41Å
144R98.8Very high98.4Very high157 Ų15768.7 Ų68.759%0.59236%0.358SS*.Hα-helixtrans-59.2-37.6-179.4-69170.3-168.4153.37.7112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.48Å; Q140-R144 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.26Å; R144-A148 WeakPolarHBondContact O-CB 3.32Å; R144-A148 PolarHBondContact O-N 2.89Å; R144-A148 VanDerWaalsContact O-N 3.08Å
145K98.3Very high98.4Very high117 Ų11768.9 Ų68.951%0.50936%0.356SS..Hα-helixtrans-68.5-43176.7-71177.4176-173.50111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.18Å; I141-K145 WeakPolarHBondContact O-CG 3.45Å; I141-K145 PolarHBondContact O-N 3.13Å; T142-K145 WeakPolarHBondContact O-CB 3.14Å; T142-K145 PolarHBondContact O-N 3.4Å; T142-K145 VanDerWaalsContact O-N 3.08Å; Q143-K145 VanDerWaalsContact C-N 3.26Å; Q143-K145 PolarHBondContact O-N 3.09Å; K145-A148 PolarHBondContact O-N 3.2Å; K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.4Å; K145-A149 PolarHBondContact O-N 2.94Å
146W98.5Very high98.4Very high60 Ų6071.1 Ų71.123%0.22735%0.352CS..Hα-helixtrans-68.8-38.2-179.4-76.49.7000112.2I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å; W132-W146 AromaticContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CZ3 4.33Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.78Å; W132-W146 HydrophobicContact CE3-CE3 3.78Å; 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 4.5Å; W132-W146 AromaticContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CZ2-CD2 4.43Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 VanDerWaalsContact CG2-CE2 3.48Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.34Å; T142-W146 HydrophobicContact CG2-CZ2 3.85Å; T142-W146 HydrophobicContact CG2-CZ3 4.48Å; T142-W146 PolarHBondContact O-N 3.28Å; Q143-W146 PolarHBondContact O-N 2.75Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.44Å; W146-R150 PolarHBondContact O-N 3.16Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.05Å; W146-V151 HydrophobicContact CG-CG1 4.31Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.36Å
147E98.6Very high98.4Very high95 Ų9571.8 Ų71.844%0.44436%0.364SS..Hα-helixtrans-63.2-47.8172-72.3169.3173.500111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 2.89Å; Q143-E147 WeakPolarHBondContact O-CB 3.34Å; Q143-E147 WeakPolarHBondContact O-CG 3.42Å; Q143-E147 PolarHBondContact O-N 3.41Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.42Å; E147-R150 PolarHBondContact O-N 3.33Å; E147-R150 VanDerWaalsContact O-N 3.13Å
148A98.5Very high98.4Very high87 Ų8769.4 Ų69.472%0.71934%0.343SS*.Hα-helixtrans-61.7-34.5177.300000112.9R144 K145R144-A148 WeakPolarHBondContact O-CB 3.32Å; R144-A148 PolarHBondContact O-N 2.89Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 3.2Å
149A98.4Very high98.5Very high60 Ų6069.3 Ų69.350%0.49634%0.342SS..THydrogen-bonded Turntrans-91.23.5178.400000113.9K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.4Å; K145-A149 PolarHBondContact O-N 2.94Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.44Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.42Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.23Å
150R98.1Very high98.5Very high157 Ų15773.7 Ų73.759%0.59236%0.362SS*.THydrogen-bonded Turntrans51.941.5-179-62.6174.7172.1-121.55.4113.5W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.16Å; E147-R150 PolarHBondContact O-N 3.33Å; E147-R150 VanDerWaalsContact O-N 3.13Å; R150-A152 VanDerWaalsContact C-N 3.28Å; R150-A152 PolarHBondContact O-N 2.89Å; R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.36Å; R150-E153 IonicContact CZ-OE1 3.61Å; R150-E153 IonicContact NE-OE1 3.81Å; R150-E153 IonicContact NH1-OE1 2.76Å; R150-E153 PolarHBondContact NH1-OE1 2.88Å; R150-E153 IonicContact NH1-OE2 3.68Å; R150-E153 PolarHBondContact O-N 3.28Å
151V98.6Very high98.4Very high26 Ų2671.1 Ų71.116%0.15836%0.356CS..Hα-helixtrans-61.9-37.5-177.3176.50000111.4W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.11Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.05Å; W146-V151 HydrophobicContact CG-CG1 4.31Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.36Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.23Å; V151-E153 PolarHBondContact O-N 3.28Å; V151-Q154 WeakPolarHBondContact O-CB 3.48Å; V151-Q154 PolarHBondContact O-N 3.23Å; V151-D155 WeakPolarHBondContact CG1-OD2 3.41Å; V151-D155 PolarHBondContact O-N 3.26Å; V151-D155 VanDerWaalsContact O-N 3.09Å
152A98.6Very high98.4Very high7 Ų772.6 Ų72.66%0.05836%0.364CS..Hα-helixtrans-57.9-33.2177.700000113.3L125 W132 R150 Q154 D155 R156L125-A152 HydrophobicContact CD1-CB 3.87Å; W132-A152 HydrophobicContact CZ2-CB 4.14Å; R150-A152 VanDerWaalsContact C-N 3.28Å; R150-A152 PolarHBondContact O-N 2.89Å; A152-Q154 VanDerWaalsContact C-N 3.3Å; A152-Q154 PolarHBondContact O-N 3.03Å; A152-D155 PolarHBondContact O-N 2.99Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.46Å
153E98.3Very high98.4Very high108 Ų10871.8 Ų71.851%0.50536%0.359SS..Hα-helixtrans-66.1-34.6176.8-63.3176.2-163.300111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.36Å; R150-E153 IonicContact CZ-OE1 3.61Å; R150-E153 IonicContact NE-OE1 3.81Å; R150-E153 IonicContact NH1-OE1 2.76Å; R150-E153 PolarHBondContact NH1-OE1 2.88Å; R150-E153 IonicContact NH1-OE2 3.68Å; R150-E153 PolarHBondContact O-N 3.28Å; V151-E153 PolarHBondContact O-N 3.28Å; E153-A157 WeakPolarHBondContact O-CB 3.27Å; E153-A157 PolarHBondContact O-N 2.87Å
154Q97.8Very high98.4Very high126 Ų12670.3 Ų70.359%0.58935%0.353SS*.Hα-helixtrans-72.6-46177.8-59.1174.545.600111.1V151 A152 R156 A157 Y158V151-Q154 WeakPolarHBondContact O-CB 3.48Å; V151-Q154 PolarHBondContact O-N 3.23Å; A152-Q154 VanDerWaalsContact C-N 3.3Å; A152-Q154 PolarHBondContact O-N 3.03Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-A157 PolarHBondContact O-N 3.01Å; Q154-Y158 PolarHBondContact O-N 3.33Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å
155D98.1Very high98.4Very high25 Ų2568.5 Ų68.513%0.13435%0.351CS..Hα-helixtrans-64.2-41.9177.2-64.9-41.5000110.6R96 L125 W132 V151 A152 A157 Y158 L159R96-D155 IonicContact NH2-OD1 2.66Å; L125-D155 HydrophobicContact CD2-CB 4.09Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.23Å; V151-D155 WeakPolarHBondContact CG1-OD2 3.41Å; V151-D155 PolarHBondContact O-N 3.26Å; V151-D155 VanDerWaalsContact O-N 3.09Å; A152-D155 PolarHBondContact O-N 2.99Å; D155-A157 PolarHBondContact O-N 3.23Å; D155-Y158 PolarHBondContact O-N 3.01Å; D155-L159 WeakPolarHBondContact O-CB 3.48Å; D155-L159 WeakPolarHBondContact O-CG 3.14Å; D155-L159 PolarHBondContact O-N 3.04Å
156R98.6Very high98.4Very high108 Ų10864.1 Ų64.141%0.40834%0.335SS..Hα-helixtrans-57.5-47.1173.2-178.2178.5174.21774.4112.2L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.23Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.46Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.32Å; R156-L159 PolarHBondContact O-N 2.85Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.58Å; R156-E160 IonicContact CZ-OE2 3.45Å; R156-E160 IonicContact NE-OE1 2.68Å; R156-E160 PolarHBondContact NE-OE1 2.92Å; R156-E160 IonicContact NE-OE2 2.81Å; R156-E160 PolarHBondContact NE-OE2 3.17Å; R156-E160 VanDerWaalsContact NE-OE2 3.09Å; R156-E160 IonicContact NH2-OE1 3.82Å; R156-E160 PolarHBondContact NH2-OE1 3.5Å; R156-E160 IonicContact NH2-OE2 3.59Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 PolarHBondContact O-N 3.1Å
157A98.6Very high98.4Very high65 Ų6561.2 Ų61.254%0.53732%0.324SS..Hα-helixtrans-60-38.4178.800000112.2E153 Q154 D155 G161E153-A157 WeakPolarHBondContact O-CB 3.27Å; E153-A157 PolarHBondContact O-N 2.87Å; Q154-A157 PolarHBondContact O-N 3.01Å; D155-A157 PolarHBondContact O-N 3.23Å; A157-G161 PolarHBondContact O-N 3.25Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.4Very high98.3Very high62 Ų6262.6 Ų62.624%0.24333%0.325CS..Hα-helixtrans-66.7-48.2172.8170.8-98000112.2Y98 Q154 D155 R156 G161 L162 C163Y98-Y158 HydrophobicContact CD2-CD1 4.48Å; Y98-Y158 AromaticContact CD2-CE1 3.74Å; Y98-Y158 HydrophobicContact CD2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.87Å; Q154-Y158 PolarHBondContact O-N 3.33Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å; D155-Y158 PolarHBondContact O-N 3.01Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.32Å; Y158-G161 CarbonylContact O-C 3.5Å; Y158-G161 PolarHBondContact O-N 3.41Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.42Å; Y158-L162 HydrophobicContact CE2-CB 4.05Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; Y158-C163 HydrophobicContact CD1-CB 4.18Å; Y158-C163 HydrophobicContact CE1-CB 3.71Å; Y158-C163 WeakPolarHBondContact O-CB 3.36Å; Y158-C163 PolarHBondContact O-N 2.87Å
159L98.8Very high98.3Very high2 Ų264.8 Ų64.81%0.0131%0.314CS..Hα-helixtrans-67.3-39.4-174.1-70.4168.9000112.6G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.22Å; L125-L159 HydrophobicContact CD2-CD1 3.83Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; D155-L159 WeakPolarHBondContact O-CB 3.48Å; D155-L159 WeakPolarHBondContact O-CG 3.14Å; D155-L159 PolarHBondContact O-N 3.04Å; R156-L159 PolarHBondContact O-N 2.85Å; L159-V164 WeakPolarHBondContact O-CG2 3.38Å
160E98.4Very high98.2Very high92 Ų9262.1 Ų62.143%0.4329%0.292SS..Hα-helixtrans-79.6-25.5176.6-69.3179.7161.800113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L129-E160 HydrophobicContact CD1-CG 4.34Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.58Å; R156-E160 IonicContact CZ-OE2 3.45Å; R156-E160 IonicContact NE-OE1 2.68Å; R156-E160 PolarHBondContact NE-OE1 2.92Å; R156-E160 IonicContact NE-OE2 2.81Å; R156-E160 PolarHBondContact NE-OE2 3.17Å; R156-E160 VanDerWaalsContact NE-OE2 3.09Å; R156-E160 IonicContact NH2-OE1 3.82Å; R156-E160 PolarHBondContact NH2-OE1 3.5Å; R156-E160 IonicContact NH2-OE2 3.59Å; R156-E160 WeakPolarHBondContact O-CB 3.4Å; R156-E160 PolarHBondContact O-N 3.1Å
161G98.4Very high98.2Very high20 Ų2055.2 Ų55.221%0.20627%0.267CS..THydrogen-bonded Turntrans-106.1-97.8-177.900000113.1A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.25Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.5Å; Y158-G161 PolarHBondContact O-N 3.41Å; G161-C163 PolarHBondContact O-N 3.35Å; G161-C163 VanDerWaalsContact O-N 3.1Å; G161-V164 PolarHBondContact O-N 3.04Å; G161-E165 WeakPolarHBondContact O-CG 3.19Å; G161-E165 PolarHBondContact O-N 3.18Å
162L98.1Very high98.1Very high94 Ų9459.8 Ų59.849%0.49229%0.286SS..Hα-helixtrans-55.9-32.9-169.1-70.5176.7000114Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.42Å; Y158-L162 HydrophobicContact CE2-CB 4.05Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; L162-S166 WeakPolarHBondContact O-CB 3.28Å; L162-S166 PolarHBondContact O-N 2.98Å; L162-S166 PolarHBondContact O-OG 2.96Å
163C98.6Very high97.9Very high0 Ų061.3 Ų61.30%029%0.293CS..Hα-helixtrans-63.3-51.5176.6-169.90000111.1M4 C100 Y158 G161 S166 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.21Å; M4-C163 WeakPolarHBondContact CE-SG 3.35Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.48Å; C100-C163 PolarHBondContact N-SG 3.18Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.35Å; Y158-C163 HydrophobicContact CD1-CB 4.18Å; Y158-C163 HydrophobicContact CE1-CB 3.71Å; Y158-C163 WeakPolarHBondContact O-CB 3.36Å; Y158-C163 PolarHBondContact O-N 2.87Å; G161-C163 PolarHBondContact O-N 3.35Å; G161-C163 VanDerWaalsContact O-N 3.1Å; C163-S166 PolarHBondContact O-N 2.78Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 3.27Å
164V98.7Very high97.7Very high9 Ų956.3 Ų56.36%0.05527%0.27CS..Hα-helixtrans-64.4-43.5179.1175.60000110.9V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å; L159-V164 WeakPolarHBondContact O-CG2 3.38Å; G161-V164 PolarHBondContact O-N 3.04Å; V164-L167 PolarHBondContact O-N 3.28Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 3.42Å
165E98.4Very high97.5Very high118 Ų11855.4 Ų55.455%0.55127%0.265SS*.Hα-helixtrans-61-46.5177.9-70175.1-178.800111.9G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.19Å; G161-E165 PolarHBondContact O-N 3.18Å; E165-R168 PolarHBondContact O-N 3.01Å; E165-R169 WeakPolarHBondContact O-CB 3.24Å; E165-R169 PolarHBondContact O-N 3.17Å
166S98Very high97.1Very high25 Ų2561.6 Ų61.618%0.17529%0.293CS..Hα-helixtrans-65.3-44178.6-58.40000111.3L162 C163 R168 R169 Y170L162-S166 WeakPolarHBondContact O-CB 3.28Å; L162-S166 PolarHBondContact O-N 2.98Å; L162-S166 PolarHBondContact O-OG 2.96Å; C163-S166 PolarHBondContact O-N 2.78Å; S166-R168 PolarHBondContact O-N 3.02Å; S166-R169 WeakPolarHBondContact O-CB 3.41Å; S166-R169 PolarHBondContact O-N 2.91Å; S166-Y170 VanDerWaalsContact O-CD2 3.23Å; S166-Y170 WeakPolarHBondContact O-CD2 3.48Å; S166-Y170 PolarHBondContact O-N 3.1Å
167L98.4Very high96.6Very high0 Ų060.4 Ų60.40%030%0.298CS..Hα-helixtrans-60.1-45.8177.5175.952.3000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.3Å; H2-L167 HydrophobicContact CB-CD2 4.4Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.3Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.55Å; V102-L167 HydrophobicContact CG2-CG 4.21Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 3.27Å; V164-L167 PolarHBondContact O-N 3.28Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.89Å; L167-Y170 PolarHBondContact O-N 3.47Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.39Å; L167-L171 PolarHBondContact O-N 2.98Å
168R97.4Very high96.1Very high124 Ų12458.2 Ų58.247%0.46828%0.277SS..Hα-helixtrans-59.4-44.5175.7-72.5174-178.7-171.42.2112.1G106 V164 E165 S166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 3.35Å; G106-R168 PolarHBondContact O-NH2 3.27Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 3.42Å; E165-R168 PolarHBondContact O-N 3.01Å; S166-R168 PolarHBondContact O-N 3.02Å; R168-L171 PolarHBondContact O-N 3.08Å; R168-E172 PolarHBondContact O-N 3.42Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.2Very high95.4Very high132 Ų13259.2 Ų59.250%0.49828%0.284SS..Hα-helixtrans-59.7-45.9176176.9179.5175.4155.76.4111.6E54 E165 S166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.64Å; E54-R169 IonicContact OE1-NE 3.34Å; E54-R169 PolarHBondContact OE1-NE 3.12Å; E54-R169 IonicContact OE1-NH2 2.7Å; E54-R169 PolarHBondContact OE1-NH2 2.96Å; E54-R169 IonicContact OE2-CZ 3.76Å; E54-R169 IonicContact OE2-NE 3.78Å; E54-R169 IonicContact OE2-NH1 2.8Å; E54-R169 IonicContact OE2-NH2 3.42Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E165-R169 WeakPolarHBondContact O-CB 3.24Å; E165-R169 PolarHBondContact O-N 3.17Å; S166-R169 WeakPolarHBondContact O-CB 3.41Å; S166-R169 PolarHBondContact O-N 2.91Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.89Å; R169-E172 PolarHBondContact O-N 3.4Å; R169-N173 PolarHBondContact O-N 3.25Å; R169-N173 PolarHBondContact O-OD1 3.4Å
170Y97.4Very high94.3Very high5 Ų568.1 Ų68.12%0.0232%0.317CS..Hα-helixtrans-68.5-36-179.3-60.8-24.7000112.8M4 V27 F32 W50 I51 Y58 S166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.82Å; M4-Y170 HydrophobicContact SD-CE2 3.68Å; V27-Y170 HydrophobicContact CG2-CD2 3.94Å; V27-Y170 HydrophobicContact CG2-CG 4.43Å; F32-Y170 HydrophobicContact CE2-CD2 4.1Å; F32-Y170 AromaticContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å; W50-Y170 HydrophobicContact CH2-CG 4.25Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD2 4.41Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; I51-Y170 HydrophobicContact CD1-CD1 3.75Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.5Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 3.38Å; S166-Y170 VanDerWaalsContact O-CD2 3.23Å; S166-Y170 WeakPolarHBondContact O-CD2 3.48Å; S166-Y170 PolarHBondContact O-N 3.1Å; L167-Y170 PolarHBondContact O-N 3.47Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.92Å; Y170-N173 PolarHBondContact O-N 2.82Å; Y170-G174 PolarHBondContact O-N 3.08Å
171L97Very high92.2Very high12 Ų1272 Ų726%0.06337%0.365CS..Hα-helixtrans-64.3-34.9172.9-72.4169.6000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.39Å; L167-L171 PolarHBondContact O-N 2.98Å; R168-L171 PolarHBondContact O-N 3.08Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 2.93Å; L171-L178 HydrophobicContact CD2-CB 4.22Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; L171-Q179 PolarHBondContact O-NE2 3.1Å
172E95.9Very high91.9Very high121 Ų12174.6 Ų74.657%0.56537%0.373SS*.Hα-helixtrans-72.5-47.5174.2-17259.2-154.100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.42Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.4Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.92Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.16Å; E172-K175 WeakPolarHBondContact O-CB 3.33Å; E172-K175 PolarHBondContact O-N 3.4Å
173N95.1Very high91.5Very high40 Ų4073.6 Ų73.621%0.21437%0.366CS..Hα-helixtrans-57.5-42.4177.1-66.4-2.8000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.36Å; W50-N173 WeakPolarHBondContact CB-O 3.48Å; W50-N173 HydrophobicContact CE3-CB 4.41Å; Q53-N173 PolarHBondContact NE2-ND2 3.32Å; Q53-N173 PolarHBondContact NE2-OD1 3.28Å; E54-N173 PolarHBondContact OE1-ND2 3.12Å; R169-N173 PolarHBondContact O-N 3.25Å; R169-N173 PolarHBondContact O-OD1 3.4Å; Y170-N173 PolarHBondContact O-N 2.82Å
174G94.8Very high91.1Very high2 Ų277.7 Ų77.72%0.02139%0.387CS..THydrogen-bonded Turntrans-10018.4-176.900000113.9Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.08Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.16Å; G174-E176 PolarHBondContact O-N 3.34Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 PolarHBondContact O-N 3.08Å; G174-T177 PolarHBondContact O-OG1 3.44Å; G174-L178 WeakPolarHBondContact O-CB 3.35Å; G174-L178 PolarHBondContact O-N 3.13Å
175K93.1Very high90.7Very high107 Ų10781.7 Ų81.747%0.46541%0.406SS..Hα-helixtrans-52.4-39.7-172.4-178.3173.8-178.6175.50113.3L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 2.93Å; E172-K175 WeakPolarHBondContact O-CB 3.33Å; E172-K175 PolarHBondContact O-N 3.4Å; K175-T177 PolarHBondContact O-N 2.92Å; K175-Q179 WeakPolarHBondContact O-CB 3.48Å; K175-Q179 PolarHBondContact O-N 3.32Å
176E89.3Confident90.2Very high156 Ų15679.4 Ų79.473%0.72940%0.397SS*.Hα-helixtrans-66.6-19.9179.8-66.4-170.317400114.1G174 R180G174-E176 PolarHBondContact O-N 3.34Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.76Å; E176-R180 PolarHBondContact O-NH2 2.86Å
177T88.4Confident89.7Confident83 Ų8383.1 Ų83.151%0.50941%0.412SS..Hα-helixtrans-114.6-39.7-178.754.40000112.8G174 K175G174-T177 PolarHBondContact O-N 3.08Å; G174-T177 PolarHBondContact O-OG1 3.44Å; K175-T177 PolarHBondContact O-N 2.92Å
178L88Confident89Confident18 Ų1889 Ų899%0.09444%0.442CS..Hα-helixtrans-82.1-22.3-175.1-61.9173000113.6V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.39Å; V27-L178 HydrophobicContact CG1-CD1 3.83Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å; W50-L178 HydrophobicContact CD2-CD1 4.46Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å; L171-L178 HydrophobicContact CD2-CB 4.22Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; G174-L178 WeakPolarHBondContact O-CB 3.35Å; G174-L178 PolarHBondContact O-N 3.13Å
179Q84.3Confident88.4Confident84 Ų8486.3 Ų86.339%0.39344%0.44SS..THydrogen-bonded Turntrans-113.221.9-177.9-57.8-178.62700112.7L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.1Å; K175-Q179 WeakPolarHBondContact O-CB 3.48Å; K175-Q179 PolarHBondContact O-N 3.32Å; Q179-A181 PolarHBondContact O-N 2.96Å
180R75.8Confident87.7Confident189 Ų18982.5 Ų82.571%0.71344%0.435SS*.  trans-73.3118.1169.4-70.6-169.3-179.3-178.57.1108.9E176E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.76Å; E176-R180 PolarHBondContact O-NH2 2.86Å
181A52.9Low86.8Confident173 Ų17389.5 Ų89.5100%1.4347%0.472SS*.  trans-70.90169.300000111.4Q179Q179-A181 PolarHBondContact O-N 2.96Å

Retrieved 181 of 181 residues in 80.4 ms (Link to these results)

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