A0A089PAU6_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A089PAU6, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 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
1S95.9Very high98.5Very high102 Ų10238.9 Ų38.971%0.71321%0.208SC*.  0162.4038.10000107.2V102S1-V102 WeakPolarHBondContact CA-O 3.13Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.41Å
2H98.6Very high98.4Very high44 Ų4437.1 Ų37.120%0.20420%0.2CC..EExtended strand (participates in β ladder)trans-138.9160.3179.6-66.1-75.9000110.7D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.69Å; H2-D28 IonicContact CG-OD2 3.3Å; H2-D28 IonicContact ND1-OD1 3.9Å; H2-D28 IonicContact ND1-OD2 3.89Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; H2-V102 HydrophobicContact CB-CG2 4.12Å; H2-V102 PolarHBondContact N-O 3.07Å; H2-V102 PolarHBondContact O-N 3.38Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L171 HydrophobicContact CB-CD1 3.75Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å
3S98.8Very high98.2Very high24 Ų2440 Ų4017%0.16821%0.207CC..EExtended strand (participates in β ladder)trans-134.4149176.764.40000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; S3-D28 PolarHBondContact N-OD1 2.87Å; S3-D28 PolarHBondContact O-N 3.33Å; S3-D28 PolarHBondContact OG-OD1 3.17Å; S3-C100 WeakPolarHBondContact CA-O 3.5Å; S3-D101 WeakPolarHBondContact CB-OD1 3.11Å
4M98.9Very high97.9Very high0 Ų041.3 Ų41.30%022%0.219CC..EExtended strand (participates in β ladder)trans-121.5126.7165.1-174.7170.563.600108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.3Å; M4-Y6 HydrophobicContact SD-CE2 4.26Å; M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 2.93Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.45Å; M4-C100 PolarHBondContact N-O 3.15Å; M4-C100 PolarHBondContact O-N 2.91Å; M4-C163 HydrophobicContact CE-CB 4.24Å; M4-C163 WeakPolarHBondContact CE-O 3.41Å; M4-C163 VanDerWaalsContact CE-SG 3.59Å; M4-W166 HydrophobicContact CE-CB 4.03Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.01Å; M4-L167 HydrophobicContact CB-CD1 3.99Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.46Å
5R98.8Very high97.6Very high49 Ų4944.5 Ų44.519%0.18527%0.266CS..EExtended strand (participates in β ladder)trans-132.9139.4-177.4-58.9-63.2-178.8806.3111F7 G25 Y26 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.34Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.82Å; R5-F7 HydrophobicContact CG-CZ 4.4Å; R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; R5-Y26 PolarHBondContact N-O 3.12Å; R5-Y26 PolarHBondContact O-N 2.79Å; R5-Y98 WeakPolarHBondContact CA-O 3.26Å; R5-D101 IonicContact CZ-OD1 2.94Å; R5-D101 IonicContact NE-OD1 3.96Å; R5-D101 PolarHBondContact NE-OD1 3.33Å; R5-D101 IonicContact NH2-OD1 2.66Å; R5-D101 PolarHBondContact NH2-OD1 3.32Å; R5-D101 IonicContact NH2-OD2 2.81Å; R5-D101 PolarHBondContact NH2-OD2 2.9Å; R5-H112 PolarHBondContact NH2-NE2 3.36Å; R5-H112 VanDerWaalsContact NH2-NE2 3.14Å
6Y98.9Very high97.4Very high15 Ų1554.9 Ų54.96%0.05930%0.299CS..EExtended strand (participates in β ladder)trans-111.8134.9167.3-70.6-88.3000109.3M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.3Å; M4-Y6 HydrophobicContact SD-CE2 4.26Å; Y6-Y8 HydrophobicContact CD1-CE1 4.28Å; Y6-Y8 HydrophobicContact CG-CE1 4.45Å; Y6-V24 WeakPolarHBondContact CA-O 3.19Å; Y6-F32 HydrophobicContact CE1-CZ 4.08Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 4.04Å; Y6-M97 WeakPolarHBondContact O-CA 3.35Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.5Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.66Å; Y6-Y98 HydrophobicContact CD2-CE2 3.66Å; Y6-Y98 AromaticContact CD2-CZ 3.7Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.28Å; Y6-Y98 HydrophobicContact CG-CE2 4.17Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.93Å; Y6-Y98 PolarHBondContact O-N 3.28Å
7F98.9Very high97.2Very high83 Ų8354.9 Ų54.936%0.36432%0.315SS..EExtended strand (participates in β ladder)trans-120.7118.2177.9-57.7-93.9000109.1R5 A23 V24 Y26 T96 M97R5-F7 HydrophobicContact CB-CD2 4.34Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.82Å; R5-F7 HydrophobicContact CG-CZ 4.4Å; F7-A23 WeakPolarHBondContact O-CA 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 PolarHBondContact N-O 2.9Å; F7-V24 PolarHBondContact O-N 2.83Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CE2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CG 4.48Å; F7-T96 WeakPolarHBondContact CA-O 3.4Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.17Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 VanDerWaalsContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.08Å
8Y98.7Very high97.1Very high8 Ų856.6 Ų56.63%0.03132%0.32CS..EExtended strand (participates in β ladder)trans-111.2141.2178.8-59.7-11.9000109.7Y6 F21 I22 A23 N69 Y73 Q95 T96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.28Å; Y6-Y8 HydrophobicContact CG-CE1 4.45Å; Y8-F21 HydrophobicContact CD1-CZ 4.24Å; Y8-F21 HydrophobicContact CD2-CE2 4.22Å; Y8-F21 AromaticContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CE2-CZ 4.36Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; Y8-I22 CarbonylContact C-O 3.46Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; Y8-A23 HydrophobicContact CD1-CB 3.33Å; Y8-A23 HydrophobicContact CE1-CB 3.45Å; Y8-A23 VanDerWaalsContact CE1-CB 3.45Å; Y8-A23 HydrophobicContact CG-CB 4.28Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.3Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.43Å; Y8-Y73 HydrophobicContact CD2-CE2 4.19Å; Y8-Y73 AromaticContact CD2-CZ 3.82Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.48Å; Y8-Q95 VanDerWaalsContact O-CA 3.31Å; Y8-Q95 WeakPolarHBondContact O-CA 3.27Å; Y8-T96 PolarHBondContact N-O 3.44Å; Y8-T96 PolarHBondContact O-N 3.3Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 HydrophobicContact CE1-CE1 4.17Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CE1 3.58Å; Y8-Y98 AromaticContact CZ-CZ 3.99Å; Y8-Y98 PolarHBondContact OH-OH 2.93Å
9T98.8Very high97.1Very high37 Ų3754.5 Ų54.523%0.22731%0.309CS..EExtended strand (participates in β ladder)trans-137.4120.3174.8-57.70000108.9M11 F21 I22 T93 W94 Q95T9-M11 HydrophobicContact CG2-CG 3.86Å; T9-M11 HydrophobicContact CG2-SD 4.3Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; T9-I22 PolarHBondContact N-O 3.21Å; T9-I22 PolarHBondContact O-N 3.13Å; T9-T93 HydrophobicContact CG2-CG2 3.92Å; T9-W94 WeakPolarHBondContact CA-O 3.4Å; T9-Q95 HydrophobicContact CG2-CG 4.24Å
10A98.5Very high97.1Very high2 Ų255.6 Ų55.62%0.01731%0.308CS..EExtended strand (participates in β ladder)trans-110.9125.1170.200000109.5R20 F21 Y73 L77 T93 W94A10-R20 CarbonylContact C-O 3.6Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; A10-F21 HydrophobicContact CB-CD2 4.23Å; A10-Y73 HydrophobicContact CB-CD1 4.04Å; A10-Y73 HydrophobicContact CB-CG 4.3Å; A10-L77 HydrophobicContact CB-CD1 4.01Å; A10-T93 WeakPolarHBondContact O-CA 3.33Å; A10-W94 HydrophobicContact CB-CB 4.39Å; A10-W94 PolarHBondContact N-O 2.92Å; A10-W94 PolarHBondContact O-N 2.8Å
11M98.4Very high97.2Very high64 Ų6453 Ų5332%0.31529%0.293SS..EExtended strand (participates in β ladder)trans-121115.8-178.1-60.2176.1-61.100109.5T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CG 3.86Å; T9-M11 HydrophobicContact CG2-SD 4.3Å; M11-P19 CarbonylContact O-C 3.57Å; M11-P19 WeakPolarHBondContact O-CA 3.31Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; M11-R20 HydrophobicContact CE-CB 4.39Å; M11-R20 PolarHBondContact N-O 2.88Å; M11-R20 PolarHBondContact O-N 3.06Å; M11-I22 HydrophobicContact CE-CD1 4.39Å; M11-H92 WeakPolarHBondContact CA-O 3.35Å; M11-T93 HydrophobicContact CG-CG2 4.17Å
12S97.8Very high97.4Very high17 Ų1749.9 Ų49.912%0.11927%0.268CS..  trans-68.9151.8170.575.80000110.2S91 H92S12-S91 PolarHBondContact O-OG 3.38Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 2.84Å; S12-H92 PolarHBondContact OG-O 3.17Å
13R96.2Very high97.4Very high75 Ų7548.1 Ų48.128%0.28326%0.261SS..  trans-147.569.918050.6173.9175-161.7-8.1110.6G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.93Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.27Å; R13-R16 PolarHBondContact NE-O 2.98Å; R13-R16 WeakPolarHBondContact O-CA 3.12Å; R13-R16 PolarHBondContact O-N 3.02Å; R13-E18 PolarHBondContact NE-O 3.07Å; R13-E18 PolarHBondContact NH2-O 2.95Å; R13-E18 VanDerWaalsContact NH2-O 3.09Å; R13-D38 IonicContact CZ-OD1 2.95Å; R13-D38 IonicContact CZ-OD2 2.72Å; R13-D38 IonicContact NH1-OD1 2.67Å; R13-D38 IonicContact NH1-OD2 2.72Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 3.72Å; R13-D38 PolarHBondContact NH2-OD1 3.34Å; R13-D38 IonicContact NH2-OD2 3.66Å; R13-D38 PolarHBondContact NH2-OD2 2.99Å
14P93.6Very high97.4Very high58 Ų5848.3 Ų48.338%0.37726%0.261SS..THydrogen-bonded Turntrans-49.6133.1-175.7-2735.3000112.5R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 3.47Å; P14-E88 WeakPolarHBondContact CB-O 3.43Å; P14-E88 WeakPolarHBondContact CG-O 3.38Å; P14-G90 WeakPolarHBondContact CG-O 3.41Å
15G93.5Very high97.4Very high90 Ų9048.3 Ų48.393%0.92826%0.261SS*.THydrogen-bonded Turntrans760.6-176.500000115.8R13R13-G15 PolarHBondContact O-N 2.93Å
16R94.9Very high97.4Very high210 Ų21049.2 Ų49.279%0.79227%0.265SS*.SBendtrans-125.625.8178.9-58.5-174.9-178.9178.70.9113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.27Å; R13-R16 PolarHBondContact NE-O 2.98Å; R13-R16 WeakPolarHBondContact O-CA 3.12Å; R13-R16 PolarHBondContact O-N 3.02Å; P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 3.47Å
17G93Very high97.4Very high56 Ų5648.5 Ų48.558%0.57726%0.262SS*.SBendtrans95.5-167.6-179.500000113.5
18E95.6Very high97.4Very high84 Ų8446 Ų4639%0.39325%0.253SS..SBendtrans-71.2159.3-178.7-69.9-67.2165.300112.5R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.07Å; R13-E18 PolarHBondContact NH2-O 2.95Å; R13-E18 VanDerWaalsContact NH2-O 3.09Å; E18-R20 PolarHBondContact O-N 3.26Å; E18-R74 WeakPolarHBondContact OE2-CD 3.31Å; E18-R74 IonicContact OE2-CZ 3.34Å; E18-R74 VanDerWaalsContact OE2-CZ 3.3Å; E18-R74 IonicContact OE2-NE 2.77Å; E18-R74 PolarHBondContact OE2-NE 3.34Å; E18-R74 IonicContact OE2-NH1 3.61Å; E18-R74 IonicContact OE2-NH2 3.81Å; E18-R78 IonicContact OE1-NH2 3.85Å; E18-R78 IonicContact OE2-NH2 2.76Å
19P97Very high97.3Very high18 Ų1848.7 Ų48.712%0.11727%0.268CS..PPolyproline II helixtrans-53134.4175-26.134.5000112.3M11 R74 L77M11-P19 CarbonylContact O-C 3.57Å; M11-P19 WeakPolarHBondContact O-CA 3.31Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.15Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.83Å
20R98.3Very high97.3Very high75 Ų7547.7 Ų47.728%0.28326%0.261SS..EExtended strand (participates in β ladder)trans-79.9132.4173.6-176.7-178.1-173.3176.80108.9A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.6Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; M11-R20 HydrophobicContact CE-CB 4.39Å; M11-R20 PolarHBondContact N-O 2.88Å; M11-R20 PolarHBondContact O-N 3.06Å; E18-R20 PolarHBondContact O-N 3.26Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; R20-D36 IonicContact CZ-OD1 3.56Å; R20-D36 IonicContact CZ-OD2 3.4Å; R20-D36 IonicContact NE-OD1 2.8Å; R20-D36 PolarHBondContact NE-OD1 3.01Å; R20-D36 IonicContact NE-OD2 3.49Å; R20-D36 IonicContact NH2-OD1 3.49Å; R20-D36 PolarHBondContact NH2-OD1 2.87Å; R20-D36 IonicContact NH2-OD2 2.78Å; R20-D36 PolarHBondContact NH2-OD2 3.5Å; R20-S37 WeakPolarHBondContact CA-OG 3.45Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact CZ-OD2 3.74Å; R20-D38 IonicContact NE-OD2 3.7Å
21F98.7Very high97.3Very high1 Ų150.2 Ų50.20%0.00427%0.273CS..EExtended strand (participates in β ladder)trans-113.8127.2175.4179.1-97.2000110.1Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.24Å; Y8-F21 HydrophobicContact CD2-CE2 4.22Å; Y8-F21 AromaticContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CE2-CZ 4.36Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; T9-F21 WeakPolarHBondContact O-CA 3.47Å; A10-F21 HydrophobicContact CB-CD2 4.23Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.04Å; F21-F35 AromaticContact CD1-CD1 3.79Å; F21-F35 HydrophobicContact CD1-CD1 3.79Å; F21-F35 AromaticContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 4.09Å; F21-F35 HydrophobicContact CE1-CE1 4.43Å; F21-S37 PolarHBondContact N-OG 2.85Å; F21-S37 PolarHBondContact O-N 3.13Å; F21-S37 PolarHBondContact O-OG 2.97Å; F21-N69 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 4.14Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; F21-T70 HydrophobicContact CB-CG2 3.92Å; F21-T70 VanDerWaalsContact CD1-OG1 3.27Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.45Å; F21-Y73 HydrophobicContact CD2-CG 4.25Å; F21-Y73 HydrophobicContact CE2-CD1 4.22Å; F21-Y73 HydrophobicContact CE2-CD2 4.06Å; F21-Y73 HydrophobicContact CE2-CE2 4.38Å; F21-Y73 AromaticContact CE2-CG 3.99Å; F21-Y73 HydrophobicContact CE2-CG 3.99Å
22I98.8Very high97.4Very high38 Ų3847.1 Ų47.120%0.19526%0.258CS..EExtended strand (participates in β ladder)trans-123.4134.1174.8-59.7171.2000107.6Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.46Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; T9-I22 PolarHBondContact N-O 3.21Å; T9-I22 PolarHBondContact O-N 3.13Å; M11-I22 HydrophobicContact CE-CD1 4.39Å; R20-I22 HydrophobicContact CG-CG1 4.3Å; I22-V24 HydrophobicContact CG2-CG1 4.41Å; I22-F35 WeakPolarHBondContact CA-O 3.43Å
23A98.8Very high97.4Very high6 Ų646.6 Ų46.65%0.0525%0.254CS..EExtended strand (participates in β ladder)trans-127137171.200000109.9F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.45Å; Y8-A23 HydrophobicContact CD1-CB 3.33Å; Y8-A23 HydrophobicContact CE1-CB 3.45Å; Y8-A23 VanDerWaalsContact CE1-CB 3.45Å; Y8-A23 HydrophobicContact CG-CB 4.28Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.04Å; A23-R34 CarbonylContact O-C 3.55Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; A23-F35 HydrophobicContact CB-CB 4.26Å; A23-F35 PolarHBondContact N-O 2.84Å; A23-F35 PolarHBondContact O-N 2.9Å
24V98.9Very high97.5Very high28 Ų2847 Ų4717%0.1726%0.256CS..EExtended strand (participates in β ladder)trans-133142.7172.9-63.30000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.19Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 PolarHBondContact N-O 2.9Å; F7-V24 PolarHBondContact O-N 2.83Å; I22-V24 HydrophobicContact CG2-CG1 4.41Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.28Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.21Å
25G98.8Very high97.8Very high0 Ų044.5 Ų44.50%024%0.238CC..EExtended strand (participates in β ladder)trans-116.3138.3176.800000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; G25-Q31 WeakPolarHBondContact O-CA 3.25Å; G25-F32 WeakPolarHBondContact O-CD1 3.13Å; G25-F32 PolarHBondContact O-N 3.2Å; G25-V33 PolarHBondContact N-O 2.9Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.9Very high98Very high69 Ų6941 Ų4127%0.27120%0.198SC..EExtended strand (participates in β ladder)trans-126.3141.6178.8-78.6-102.2000111M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 2.93Å; R5-Y26 PolarHBondContact N-O 3.12Å; R5-Y26 PolarHBondContact O-N 2.79Å; F7-Y26 HydrophobicContact CD2-CD2 4.01Å; F7-Y26 HydrophobicContact CE2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CG 4.48Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.28Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; Y26-T30 WeakPolarHBondContact CA-O 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å
27V98.9Very high98.2Very high0 Ų032.3 Ų32.30%017%0.17CC..EExtended strand (participates in β ladder)trans-110.6117.5156.4176.70000106.4S3 M4 D29 T30 F32 W50 L167 H170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; V27-D29 PolarHBondContact O-N 3.46Å; V27-T30 PolarHBondContact N-O 2.62Å; V27-T30 WeakPolarHBondContact O-CB 3.47Å; V27-T30 PolarHBondContact O-N 2.98Å; V27-F32 HydrophobicContact CG2-CD1 4.07Å; V27-F32 HydrophobicContact CG2-CE1 4.1Å; V27-W50 HydrophobicContact CB-CH2 4.45Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.88Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.2Å; V27-H170 HydrophobicContact CG2-CB 4.11Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.18Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.09Å
28D98.5Very high98.4Very high31 Ų3132.9 Ų32.917%0.16616%0.16CC..THydrogen-bonded Turntrans48.1-125.9-165.9-51-41.9000110.6H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.44Å; H2-D28 IonicContact CE1-OD2 3.69Å; H2-D28 IonicContact CG-OD2 3.3Å; H2-D28 IonicContact ND1-OD1 3.9Å; H2-D28 IonicContact ND1-OD2 3.89Å; H2-D28 PolarHBondContact ND1-OD2 3.34Å; S3-D28 PolarHBondContact N-OD1 2.87Å; S3-D28 PolarHBondContact O-N 3.33Å; S3-D28 PolarHBondContact OG-OD1 3.17Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 2.83Å
29D98.4Very high98.5Very high64 Ų6430.5 Ų30.534%0.34216%0.155SC..THydrogen-bonded Turntrans-91.112178.7-62.5-50.6000113.7V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.46Å; D29-Y208 HydrophobicContact CB-CE2 3.81Å; D29-P209 WeakPolarHBondContact OD2-CB 3.5Å; D29-A210 WeakPolarHBondContact OD2-CB 3.42Å; D29-A210 PolarHBondContact OD2-N 2.81Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.78Å
30T98.6Very high98.6Very high15 Ų1535.3 Ų35.39%0.09220%0.196CC..EExtended strand (participates in β ladder)trans-106.9112-178.2-58.20000111.4Y26 V27 D28 F32 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.48Å; V27-T30 PolarHBondContact N-O 2.62Å; V27-T30 WeakPolarHBondContact O-CB 3.47Å; V27-T30 PolarHBondContact O-N 2.98Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 2.83Å; T30-F32 PolarHBondContact O-N 2.67Å; T30-L178 HydrophobicContact CG2-CD2 4.09Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.15Å; T30-Y208 PolarHBondContact OG1-OH 2.7Å; T30-R238 PolarHBondContact OG1-NE 3.31Å
31Q98.7Very high98.5Very high55 Ų5535.1 Ų35.126%0.25721%0.206SC..EExtended strand (participates in β ladder)trans-67.2132172.4-167.9-179.3-1.500110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.25Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Q31-V33 PolarHBondContact NE2-O 2.92Å; Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.39Å
32F98.8Very high98.5Very high0 Ų036.7 Ų36.70%022%0.217CC..EExtended strand (participates in β ladder)trans-122.4-22.2-179.974.9-84.4000114.6M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 H170M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; Y6-F32 HydrophobicContact CE1-CZ 4.08Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.13Å; G25-F32 PolarHBondContact O-N 3.2Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å; V27-F32 HydrophobicContact CG2-CD1 4.07Å; V27-F32 HydrophobicContact CG2-CE1 4.1Å; T30-F32 PolarHBondContact O-N 2.67Å; F32-R47 PolarHBondContact O-N 3.43Å; F32-A48 HydrophobicContact CB-CB 4.05Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 3.95Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.77Å; F32-W50 HydrophobicContact CD2-CH2 3.77Å; F32-W50 HydrophobicContact CD2-CZ3 4.04Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.11Å; F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 3.98Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.3Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; F32-H170 AromaticContact CE2-NE2 3.82Å
33V98.8Very high98.4Very high6 Ų641.8 Ų41.84%0.03623%0.233CC..EExtended strand (participates in β ladder)trans-139.5156.2175-71.90000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.04Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; G25-V33 PolarHBondContact N-O 2.9Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.92Å; V33-T44 HydrophobicContact CB-CG2 3.88Å; V33-T44 HydrophobicContact CG1-CG2 3.99Å; V33-E45 WeakPolarHBondContact CA-O 3.02Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; V33-W59 HydrophobicContact CG1-CH2 4.14Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.7Very high98.4Very high84 Ų8442.1 Ų42.132%0.31723%0.234SC..EExtended strand (participates in β ladder)trans-142.6144.2169.8178.5176.4170.7179.9-3.5111A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.55Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.21Å; R34-D36 IonicContact CZ-OD2 3.49Å; R34-D36 IonicContact NH2-OD2 3.17Å; R34-D36 PolarHBondContact NH2-OD2 3Å; R34-T44 CarbonylContact O-C 3.57Å; R34-T44 WeakPolarHBondContact O-CA 3.39Å; R34-E45 PolarHBondContact N-O 3.3Å; R34-E45 PolarHBondContact O-N 3.1Å; R34-R47 HydrophobicContact CB-CG 4Å
35F98.8Very high98.4Very high4 Ų444.4 Ų44.42%0.01824%0.244CC..EExtended strand (participates in β ladder)trans-129.1143.8163.1176.5-84000109.5F21 I22 A23 P42 S66 K67F21-F35 AromaticContact CD1-CD1 3.79Å; F21-F35 HydrophobicContact CD1-CD1 3.79Å; F21-F35 AromaticContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 4.09Å; F21-F35 HydrophobicContact CE1-CE1 4.43Å; I22-F35 WeakPolarHBondContact CA-O 3.43Å; A23-F35 HydrophobicContact CB-CB 4.26Å; A23-F35 PolarHBondContact N-O 2.84Å; A23-F35 PolarHBondContact O-N 2.9Å; F35-P42 HydrophobicContact CE2-CB 3.82Å; F35-P42 HydrophobicContact CZ-CB 3.66Å; F35-S66 VanDerWaalsContact CG-CB 3.41Å; F35-K67 HydrophobicContact CE2-CG 4.2Å; F35-K67 HydrophobicContact CZ-CG 4.07Å
36D98.7Very high98.4Very high16 Ų1646.7 Ų46.79%0.08626%0.258CS..EExtended strand (participates in β ladder)trans-141118.6176.9-164.2-26.2000109.9R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.56Å; R20-D36 IonicContact CZ-OD2 3.4Å; R20-D36 IonicContact NE-OD1 2.8Å; R20-D36 PolarHBondContact NE-OD1 3.01Å; R20-D36 IonicContact NE-OD2 3.49Å; R20-D36 IonicContact NH2-OD1 3.49Å; R20-D36 PolarHBondContact NH2-OD1 2.87Å; R20-D36 IonicContact NH2-OD2 2.78Å; R20-D36 PolarHBondContact NH2-OD2 3.5Å; R34-D36 IonicContact CZ-OD2 3.49Å; R34-D36 IonicContact NH2-OD2 3.17Å; R34-D36 PolarHBondContact NH2-OD2 3Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.38Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.28Å; D36-A39 PolarHBondContact O-N 2.02Å
37S98.4Very high98.4Very high29 Ų2948.9 Ų48.920%0.20327%0.266CS..THydrogen-bonded Turntrans-65.7-20.6-178.769.30000113.3R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 3.45Å; F21-S37 PolarHBondContact N-OG 2.85Å; F21-S37 PolarHBondContact O-N 3.13Å; F21-S37 PolarHBondContact O-OG 2.97Å; S37-P42 WeakPolarHBondContact O-CG 3.3Å
38D97.9Very high98.3Very high67 Ų6749.1 Ų49.136%0.35827%0.268SS..THydrogen-bonded Turntrans-88.4-3.2179.4-78.17.1000113R13 R20 D36R13-D38 IonicContact CZ-OD1 2.95Å; R13-D38 IonicContact CZ-OD2 2.72Å; R13-D38 IonicContact NH1-OD1 2.67Å; R13-D38 IonicContact NH1-OD2 2.72Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 3.72Å; R13-D38 PolarHBondContact NH2-OD1 3.34Å; R13-D38 IonicContact NH2-OD2 3.66Å; R13-D38 PolarHBondContact NH2-OD2 2.99Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact CZ-OD2 3.74Å; R20-D38 IonicContact NE-OD2 3.7Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.38Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å
39A97.7Very high98.3Very high35 Ų3552.6 Ų52.629%0.28929%0.293SS..SBendtrans-62.3150.7173.100000110.9D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.28Å; D36-A39 PolarHBondContact O-N 2.02Å; A39-S41 PolarHBondContact O-N 2.86Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å
40A97.6Very high98.3Very high118 Ų11850.5 Ų50.598%0.97528%0.28SS*.SBendtrans-59.5-32.6179.900000112.9
41S97.3Very high98.3Very high72 Ų7249.8 Ų49.850%0.50328%0.275SS..SBendtrans-134.886.4171.1167.50000108.9A39 R43A39-S41 PolarHBondContact O-N 2.86Å; S41-R43 PolarHBondContact O-N 2.8Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.8Very high98.2Very high34 Ų3453.1 Ų53.122%0.22129%0.291CS..  trans-59.5116-174.9-25.736.2000112.3F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.82Å; F35-P42 HydrophobicContact CZ-CB 3.66Å; S37-P42 WeakPolarHBondContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å; P42-K67 VanDerWaalsContact O-CE 3.3Å; P42-K67 WeakPolarHBondContact O-CE 3.4Å
43R98.3Very high98.1Very high145 Ų14558.7 Ų58.755%0.54732%0.317SS..  trans-144.2156.6177.3-66.5-172.4179-163.9-4.5109.5S41 T63S41-R43 PolarHBondContact O-N 2.8Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-T63 HydrophobicContact CB-CG2 4.34Å; R43-T63 HydrophobicContact CG-CG2 4.18Å
44T98.6Very high98Very high12 Ų1259.1 Ų59.17%0.07432%0.319CS..  trans-74.6124.8168.5-57.20000107.9V33 R34 W59 E62 T63 S66V33-T44 HydrophobicContact CB-CG2 3.88Å; V33-T44 HydrophobicContact CG1-CG2 3.99Å; R34-T44 CarbonylContact O-C 3.57Å; R34-T44 WeakPolarHBondContact O-CA 3.39Å; T44-W59 HydrophobicContact CG2-CE3 4.31Å; T44-W59 HydrophobicContact CG2-CZ3 4.12Å; T44-E62 HydrophobicContact CG2-CB 4.11Å; T44-E62 VanDerWaalsContact OG1-C 3.31Å; T44-E62 PolarHBondContact OG1-O 2.6Å; T44-T63 PolarHBondContact N-OG1 2.78Å; T44-T63 PolarHBondContact OG1-N 2.99Å; T44-S66 PolarHBondContact OG1-OG 2.99Å
45E98.5Very high98Very high77 Ų7756.9 Ų56.936%0.3632%0.321SS..EExtended strand (participates in β ladder)trans-114.5141.1-173.7-64.4173.9159.200110.5V33 R34 R47V33-E45 WeakPolarHBondContact CA-O 3.02Å; R34-E45 PolarHBondContact N-O 3.3Å; R34-E45 PolarHBondContact O-N 3.1Å; E45-R47 IonicContact OE2-CZ 3.57Å; E45-R47 IonicContact OE2-NH2 3.2Å; E45-R47 PolarHBondContact OE2-NH2 2.84Å
46P98.6Very high97.9Very high48 Ų4861.3 Ų61.331%0.31235%0.35SS..EExtended strand (participates in β ladder)trans-66.1144.4173.928.4-34.3000111.3I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.73Å; P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å
47R98.4Very high97.9Very high114 Ų11468.5 Ų68.543%0.4338%0.384SS..  trans-129.1-0.7174.4-59.9-64.3171.8-172.2-0113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.39Å; F32-R47 PolarHBondContact O-N 3.43Å; R34-R47 HydrophobicContact CB-CG 4Å; E45-R47 IonicContact OE2-CZ 3.57Å; E45-R47 IonicContact OE2-NH2 3.2Å; E45-R47 PolarHBondContact OE2-NH2 2.84Å
48A97.8Very high97.9Very high5 Ų568 Ų684%0.04138%0.377CS..SBendtrans-137.2145.117300000110.9F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.05Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.02Å; A48-W50 PolarHBondContact O-N 3.46Å; A48-I51 WeakPolarHBondContact O-CG2 3.28Å; A48-I51 PolarHBondContact O-N 2.95Å
49P97.8Very high97.9Very high105 Ų10566.7 Ų66.768%0.68237%0.368SS*.G310 helixtrans-59.6-36.6-176.6-26.234.8000114I51 E52P49-I51 PolarHBondContact O-N 3.46Å; P49-E52 WeakPolarHBondContact O-CB 3.49Å; P49-E52 PolarHBondContact O-N 2.79Å; P49-E52 VanDerWaalsContact O-N 3.15Å
50W97.9Very high97.9Very high20 Ų2069.9 Ų69.98%0.07638%0.38CS..G310 helixtrans-71.5-13.5-17552.9-105.4000114.4V27 F32 A48 Q53 H170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.45Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.88Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 3.95Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.77Å; F32-W50 HydrophobicContact CD2-CH2 3.77Å; F32-W50 HydrophobicContact CD2-CZ3 4.04Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.11Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.02Å; A48-W50 PolarHBondContact O-N 3.46Å; W50-Q53 WeakPolarHBondContact O-CG 3.34Å; W50-Q53 PolarHBondContact O-NE2 3.03Å; W50-Q53 VanDerWaalsContact O-NE2 3.17Å; W50-H170 HydrophobicContact CE3-CB 4.27Å; W50-H170 HydrophobicContact CH2-CB 3.96Å; W50-H170 HydrophobicContact CZ3-CB 3.6Å; W50-H170 AromaticContact CZ3-CG 3.48Å; W50-H170 VanDerWaalsContact CZ3-CG 3.48Å; W50-H170 AromaticContact CZ3-ND1 3.59Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CG 4.44Å
51I98.3Very high97.9Very high0 Ų071.1 Ų71.10%036%0.359CS..G310 helixtrans-89.6-20.1173.5-162.772.3000111.8F32 V33 P46 A48 P49 Q53 E54 Y58 W59 H170F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 3.98Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.3Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; P46-I51 HydrophobicContact CB-CG2 3.73Å; A48-I51 WeakPolarHBondContact O-CG2 3.28Å; A48-I51 PolarHBondContact O-N 2.95Å; P49-I51 PolarHBondContact O-N 3.46Å; I51-Q53 PolarHBondContact O-N 3.33Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.35Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.36Å; I51-Y58 HydrophobicContact CD1-CE1 4.15Å; I51-Y58 HydrophobicContact CG1-CE1 4.13Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.75Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.94Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.35Å
52E97.3Very high98Very high125 Ų12569 Ų6958%0.58434%0.341SS*.THydrogen-bonded Turntrans-63.4-23-176.4-65.4-179.9-173.700113.6P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P49-E52 WeakPolarHBondContact O-CB 3.49Å; P49-E52 PolarHBondContact O-N 2.79Å; P49-E52 VanDerWaalsContact O-N 3.15Å; E52-E54 PolarHBondContact O-N 2.83Å
53Q96.6Very high98Very high117 Ų11767.9 Ų67.955%0.54733%0.334SS..THydrogen-bonded Turntrans-72.8-11.9175.565.7178.7-15.200114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.34Å; W50-Q53 PolarHBondContact O-NE2 3.03Å; W50-Q53 VanDerWaalsContact O-NE2 3.17Å; I51-Q53 PolarHBondContact O-N 3.33Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 PolarHBondContact NE2-ND2 3.36Å; Q53-N173 PolarHBondContact NE2-OD1 2.86Å
54E97.9Very high98Very high15 Ų1566.3 Ų66.37%0.0733%0.332CS..SBendtrans-65.5138.1175.5-63-59.816500110.5I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.35Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.36Å; E52-E54 PolarHBondContact O-N 2.83Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CD2 4.49Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 4.15Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.4Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; E54-W59 PolarHBondContact O-NE1 2.89Å; E54-R169 IonicContact OE1-CZ 2.75Å; E54-R169 IonicContact OE1-NE 3.73Å; E54-R169 PolarHBondContact OE1-NE 2.67Å; E54-R169 IonicContact OE1-NH2 3.18Å; E54-R169 PolarHBondContact OE1-NH2 2.98Å; E54-R169 IonicContact OE2-CZ 3.02Å; E54-R169 IonicContact OE2-NE 3.92Å; E54-R169 PolarHBondContact OE2-NE 3.38Å; E54-R169 IonicContact OE2-NH2 3.72Å; E54-R169 PolarHBondContact OE2-NH2 3.01Å; E54-N173 PolarHBondContact OE1-ND2 2.98Å
55G97.4Very high98Very high36 Ų3668.5 Ų68.537%0.37134%0.343SS..  trans-69.7168.8-175.100000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 2.72Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.36Å; G55-Y58 PolarHBondContact O-N 2.87Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å
56P97.8Very high97.9Very high97 Ų9765 Ų6563%0.6333%0.328SS*.Hα-helixtrans-56.9-33.3-179.523.1-33.8000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.86Å; P56-W59 PolarHBondContact O-N 3.02Å; P56-D60 WeakPolarHBondContact O-CB 3.44Å; P56-D60 PolarHBondContact O-N 2.64Å
57E97.8Very high97.9Very high167 Ų16767 Ų6778%0.7833%0.331SS*.Hα-helixtrans-60.2-36.3177.8-63.2179.5-179.600112.9G55 R61G55-E57 PolarHBondContact O-N 2.72Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-R61 WeakPolarHBondContact O-CB 3.47Å; E57-R61 PolarHBondContact O-N 3.04Å
58Y97.9Very high97.9Very high19 Ų1964.9 Ų64.98%0.07533%0.331CS..Hα-helixtrans-64.1-52.3174.5172.9-93000110I51 E54 G55 P56 D60 R61 E62 W166I51-Y58 HydrophobicContact CD1-CE1 4.15Å; I51-Y58 HydrophobicContact CG1-CE1 4.13Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CD2 4.49Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 4.15Å; E54-Y58 HydrophobicContact CG-CD2 4.44Å; E54-Y58 HydrophobicContact CG-CE1 4.4Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; G55-Y58 WeakPolarHBondContact O-CB 3.36Å; G55-Y58 PolarHBondContact O-N 2.87Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.86Å; Y58-D60 PolarHBondContact O-N 2.91Å; Y58-R61 PolarHBondContact O-N 2.8Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.22Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.88Å; Y58-E62 HydrophobicContact CG-CG 4.43Å; Y58-E62 WeakPolarHBondContact O-CB 3.34Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.9Å; Y58-W166 AromaticContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CZ2 4.16Å; Y58-W166 HydrophobicContact CD2-CZ3 4Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CZ2 4.4Å; Y58-W166 AromaticContact CE2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CZ3 3.93Å
59W98.4Very high97.8Very high40 Ų4066.2 Ų66.215%0.15234%0.337CS..Hα-helixtrans-63.7-39.9-177.2-62.7112.1000113V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.14Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; T44-W59 HydrophobicContact CG2-CE3 4.31Å; T44-W59 HydrophobicContact CG2-CZ3 4.12Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.75Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.94Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; E54-W59 PolarHBondContact O-NE1 2.89Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; P56-W59 PolarHBondContact O-N 3.02Å; W59-T63 WeakPolarHBondContact O-CB 3.35Å; W59-T63 PolarHBondContact O-N 3.15Å; W59-T63 PolarHBondContact O-OG1 3.45Å
60D98.4Very high97.8Very high102 Ų10261.9 Ų61.955%0.54531%0.309SS..Hα-helixtrans-66.4-43.8176.7-74.9-21.8000111P56 Y58 Q64P56-D60 WeakPolarHBondContact O-CB 3.44Å; P56-D60 PolarHBondContact O-N 2.64Å; Y58-D60 PolarHBondContact O-N 2.91Å; D60-Q64 WeakPolarHBondContact O-CB 3.19Å; D60-Q64 PolarHBondContact O-N 2.78Å
61R97.9Very high97.8Very high144 Ų14465.9 Ų65.954%0.54333%0.329SS..Hα-helixtrans-62.5-51.3176.4-179.1179.7177177.5-1111.8E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.47Å; E57-R61 PolarHBondContact O-N 3.04Å; Y58-R61 PolarHBondContact O-N 2.8Å; R61-T63 VanDerWaalsContact C-N 3.3Å; R61-T63 PolarHBondContact O-N 3.21Å; R61-Q64 PolarHBondContact O-N 2.8Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; R61-I65 HydrophobicContact CG-CD1 3.95Å; R61-I65 WeakPolarHBondContact O-CG1 3.13Å; R61-I65 PolarHBondContact O-N 3.22Å
62E98.2Very high97.7Very high27 Ų2768.6 Ų68.613%0.12635%0.346CS..Hα-helixtrans-65.1-35.7-179.1-69.2-51.4125.500112.1T44 Y58 I65 S66T44-E62 HydrophobicContact CG2-CB 4.11Å; T44-E62 VanDerWaalsContact OG1-C 3.31Å; T44-E62 PolarHBondContact OG1-O 2.6Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.22Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.88Å; Y58-E62 HydrophobicContact CG-CG 4.43Å; Y58-E62 WeakPolarHBondContact O-CB 3.34Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.9Å; E62-I65 PolarHBondContact O-N 3.03Å; E62-S66 WeakPolarHBondContact O-CB 3.45Å; E62-S66 PolarHBondContact O-N 3.44Å; E62-S66 PolarHBondContact O-OG 3.29Å
63T98.6Very high97.5Very high10 Ų1063.2 Ų63.26%0.06132%0.32CS..Hα-helixtrans-63.4-44.5172.6-67.30000110.9R43 T44 W59 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.34Å; R43-T63 HydrophobicContact CG-CG2 4.18Å; T44-T63 PolarHBondContact N-OG1 2.78Å; T44-T63 PolarHBondContact OG1-N 2.99Å; W59-T63 WeakPolarHBondContact O-CB 3.35Å; W59-T63 PolarHBondContact O-N 3.15Å; W59-T63 PolarHBondContact O-OG1 3.45Å; R61-T63 VanDerWaalsContact C-N 3.3Å; R61-T63 PolarHBondContact O-N 3.21Å; T63-S66 PolarHBondContact O-N 3.15Å; T63-K67 HydrophobicContact CG2-CD 4.14Å; T63-K67 WeakPolarHBondContact O-CG 3.37Å; T63-K67 PolarHBondContact O-N 2.98Å
64Q98.3Very high97.5Very high112 Ų11259.7 Ų59.752%0.52330%0.302SS..Hα-helixtrans-66.8-40.1179.8-172.55830.700111.7D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.19Å; D60-Q64 PolarHBondContact O-N 2.78Å; R61-Q64 PolarHBondContact O-N 2.8Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; Q64-S66 VanDerWaalsContact C-N 3.35Å; Q64-S66 PolarHBondContact O-N 3.15Å; Q64-K67 PolarHBondContact O-N 3.27Å; Q64-T68 PolarHBondContact O-N 3.3Å; Q64-T68 PolarHBondContact O-OG1 3.46Å; Q64-T68 VanDerWaalsContact O-OG1 3.04Å
65I97.4Very high97.4Very high58 Ų5864.6 Ų64.630%0.29732%0.324SS..Hα-helixtrans-58.2-48.3172.8-70.1166.8000110.1R61 E62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.95Å; R61-I65 WeakPolarHBondContact O-CG1 3.13Å; R61-I65 PolarHBondContact O-N 3.22Å; E62-I65 PolarHBondContact O-N 3.03Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.25Å; I65-T68 PolarHBondContact O-N 3.34Å; I65-N69 WeakPolarHBondContact O-CB 3.3Å; I65-N69 PolarHBondContact O-N 2.87Å; I65-N69 PolarHBondContact O-ND2 2.96Å
66S98.1Very high97.4Very high5 Ų564.5 Ų64.54%0.03532%0.315CS..Hα-helixtrans-63.5-37.3179.7-60.70000112.9F35 T44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CG-CB 3.41Å; T44-S66 PolarHBondContact OG1-OG 2.99Å; E62-S66 WeakPolarHBondContact O-CB 3.45Å; E62-S66 PolarHBondContact O-N 3.44Å; E62-S66 PolarHBondContact O-OG 3.29Å; T63-S66 PolarHBondContact O-N 3.15Å; Q64-S66 VanDerWaalsContact C-N 3.35Å; Q64-S66 PolarHBondContact O-N 3.15Å; S66-N69 PolarHBondContact O-N 3.28Å; S66-T70 PolarHBondContact O-N 3.23Å; S66-T70 PolarHBondContact O-OG1 3.15Å
67K97.9Very high97.4Very high89 Ų8960.1 Ų60.139%0.38729%0.287SS..Hα-helixtrans-66.9-41.5174-75.4177.1178.4176.90112.5F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.2Å; F35-K67 HydrophobicContact CZ-CG 4.07Å; P42-K67 VanDerWaalsContact O-CE 3.3Å; P42-K67 WeakPolarHBondContact O-CE 3.4Å; T63-K67 HydrophobicContact CG2-CD 4.14Å; T63-K67 WeakPolarHBondContact O-CG 3.37Å; T63-K67 PolarHBondContact O-N 2.98Å; Q64-K67 PolarHBondContact O-N 3.27Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.25Å; K67-T70 WeakPolarHBondContact O-CB 3.32Å; K67-T70 PolarHBondContact O-N 2.65Å; K67-Q71 PolarHBondContact O-N 2.87Å
68T97.9Very high97.3Very high70 Ų7058.4 Ų58.443%0.42927%0.273SS..Hα-helixtrans-61.5-47.6173.4-60.50000110.4Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.3Å; Q64-T68 PolarHBondContact O-OG1 3.46Å; Q64-T68 VanDerWaalsContact O-OG1 3.04Å; I65-T68 PolarHBondContact O-N 3.34Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 3.27Å; T68-Q71 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-N 3.16Å; T68-T72 PolarHBondContact O-OG1 3.35Å
69N96.9Very high97.3Very high32 Ų3258.9 Ų58.917%0.17128%0.276CS..Hα-helixtrans-60.1-36.5176.7-73.7-23.6000112.4Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.3Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.43Å; F21-N69 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 4.14Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; I65-N69 WeakPolarHBondContact O-CB 3.3Å; I65-N69 PolarHBondContact O-N 2.87Å; I65-N69 PolarHBondContact O-ND2 2.96Å; S66-N69 PolarHBondContact O-N 3.28Å; N69-Q71 PolarHBondContact O-N 3.22Å; N69-T72 PolarHBondContact O-N 2.88Å; N69-Y73 HydrophobicContact CB-CD2 4.22Å; N69-Y73 HydrophobicContact CB-CE2 4.23Å; N69-Y73 WeakPolarHBondContact O-CB 3.34Å; N69-Y73 WeakPolarHBondContact O-CD2 3.1Å; N69-Y73 PolarHBondContact O-N 2.7Å
70T97.1Very high97.2Very high15 Ų1557 Ų579%0.09227%0.269CS..Hα-helixtrans-55.9-38.6173.7-58.70000112F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.92Å; F21-T70 VanDerWaalsContact CD1-OG1 3.27Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.45Å; S66-T70 PolarHBondContact O-N 3.23Å; S66-T70 PolarHBondContact O-OG1 3.15Å; K67-T70 WeakPolarHBondContact O-CB 3.32Å; K67-T70 PolarHBondContact O-N 2.65Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 3.27Å; T70-R74 WeakPolarHBondContact O-CB 3.3Å; T70-R74 PolarHBondContact O-N 3.24Å
71Q97.1Very high97.1Very high104 Ų10453.5 Ų53.549%0.48625%0.251SS..Hα-helixtrans-76.2-45176.7-59.3-54.1-42.100112.1K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.87Å; T68-Q71 PolarHBondContact O-N 3Å; N69-Q71 PolarHBondContact O-N 3.22Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.4Å; Q71-R74 WeakPolarHBondContact O-CB 3.48Å; Q71-R74 PolarHBondContact O-N 3.15Å; Q71-R74 VanDerWaalsContact OE1-NH1 3.15Å; Q71-E75 PolarHBondContact O-N 3.17Å
72T96.2Very high97.1Very high57 Ų5754.4 Ų54.435%0.3525%0.254SS..Hα-helixtrans-56.9-45.8178.1-56.80000111.6T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 3.16Å; T68-T72 PolarHBondContact O-OG1 3.35Å; N69-T72 PolarHBondContact O-N 2.88Å; T72-R74 VanDerWaalsContact C-N 3.35Å; T72-R74 PolarHBondContact O-N 3.22Å; T72-E75 WeakPolarHBondContact O-CB 3.18Å; T72-E75 PolarHBondContact O-N 3.14Å; T72-N76 VanDerWaalsContact O-CG 3.27Å; T72-N76 PolarHBondContact O-N 3.22Å; T72-N76 PolarHBondContact O-OD1 3.08Å
73Y94.3Very high97.1Very high11 Ų1155.3 Ų55.34%0.04326%0.257CS..Hα-helixtrans-73.5-29.2-176.9-78.2-115.4000112.4Y8 A10 F21 N69 Q71 E75 N76 L77 W94 T96Y8-Y73 HydrophobicContact CD2-CE2 4.19Å; Y8-Y73 AromaticContact CD2-CZ 3.82Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.48Å; A10-Y73 HydrophobicContact CB-CD1 4.04Å; A10-Y73 HydrophobicContact CB-CG 4.3Å; F21-Y73 HydrophobicContact CD2-CG 4.25Å; F21-Y73 HydrophobicContact CE2-CD1 4.22Å; F21-Y73 HydrophobicContact CE2-CD2 4.06Å; F21-Y73 HydrophobicContact CE2-CE2 4.38Å; F21-Y73 AromaticContact CE2-CG 3.99Å; F21-Y73 HydrophobicContact CE2-CG 3.99Å; N69-Y73 HydrophobicContact CB-CD2 4.22Å; N69-Y73 HydrophobicContact CB-CE2 4.23Å; N69-Y73 WeakPolarHBondContact O-CB 3.34Å; N69-Y73 WeakPolarHBondContact O-CD2 3.1Å; N69-Y73 PolarHBondContact O-N 2.7Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.4Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; Y73-N76 PolarHBondContact O-N 2.94Å; Y73-L77 WeakPolarHBondContact O-CG 3.4Å; Y73-L77 PolarHBondContact O-N 3.33Å; Y73-W94 AromaticContact CD1-CD1 3.19Å; Y73-W94 HydrophobicContact CD1-CG 4.03Å; Y73-W94 AromaticContact CD1-NE1 3.68Å; Y73-W94 AromaticContact CE1-CD1 3.23Å; Y73-W94 HydrophobicContact CE1-CG 4.4Å; Y73-W94 AromaticContact CE1-NE1 3.41Å; Y73-T96 VanDerWaalsContact CE1-OG1 3.26Å; Y73-T96 WeakPolarHBondContact CE1-OG1 3.43Å; Y73-T96 WeakPolarHBondContact OH-CB 3.27Å; Y73-T96 WeakPolarHBondContact OH-CG2 3.41Å; Y73-T96 PolarHBondContact OH-OG1 3.05Å
74R95.9Very high97.1Very high44 Ų4457.9 Ų57.917%0.16627%0.266CS..Hα-helixtrans-62.3-42.4168.8177-173.1-61-179.6-5.3111.2E18 P19 T70 Q71 T72 R78E18-R74 WeakPolarHBondContact OE2-CD 3.31Å; E18-R74 IonicContact OE2-CZ 3.34Å; E18-R74 VanDerWaalsContact OE2-CZ 3.3Å; E18-R74 IonicContact OE2-NE 2.77Å; E18-R74 PolarHBondContact OE2-NE 3.34Å; E18-R74 IonicContact OE2-NH1 3.61Å; E18-R74 IonicContact OE2-NH2 3.81Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.15Å; T70-R74 WeakPolarHBondContact O-CB 3.3Å; T70-R74 PolarHBondContact O-N 3.24Å; Q71-R74 WeakPolarHBondContact O-CB 3.48Å; Q71-R74 PolarHBondContact O-N 3.15Å; Q71-R74 VanDerWaalsContact OE1-NH1 3.15Å; T72-R74 VanDerWaalsContact C-N 3.35Å; T72-R74 PolarHBondContact O-N 3.22Å; R74-R78 WeakPolarHBondContact O-CG 3.45Å; R74-R78 PolarHBondContact O-N 3.44Å
75E96.7Very high97Very high117 Ų11759.8 Ų59.855%0.54728%0.279SS..Hα-helixtrans-66.8-42.9174.4-174171.5-174.400111.7Q71 T72 Y73 L77 R78 I79Q71-E75 PolarHBondContact O-N 3.17Å; T72-E75 WeakPolarHBondContact O-CB 3.18Å; T72-E75 PolarHBondContact O-N 3.14Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.86Å; E75-R78 WeakPolarHBondContact O-CB 3.43Å; E75-R78 PolarHBondContact O-N 2.8Å; E75-I79 HydrophobicContact CG-CD1 3.91Å; E75-I79 HydrophobicContact CG-CG1 4.39Å; E75-I79 WeakPolarHBondContact O-CG1 3.48Å; E75-I79 PolarHBondContact O-N 3.2Å
76N96.1Very high97Very high34 Ų3460.1 Ų60.118%0.18228%0.28CS..Hα-helixtrans-57.4-43176.5-68.9-13.4000112T72 Y73 R78 I79 A80 W94T72-N76 VanDerWaalsContact O-CG 3.27Å; T72-N76 PolarHBondContact O-N 3.22Å; T72-N76 PolarHBondContact O-OD1 3.08Å; Y73-N76 PolarHBondContact O-N 2.94Å; N76-R78 VanDerWaalsContact C-N 3.34Å; N76-R78 PolarHBondContact O-N 3.11Å; N76-I79 PolarHBondContact O-N 2.82Å; N76-A80 WeakPolarHBondContact O-CB 3.22Å; N76-A80 PolarHBondContact O-N 3.21Å; N76-W94 HydrophobicContact CB-CD2 4.08Å; N76-W94 HydrophobicContact CB-CE3 4.15Å; N76-W94 HydrophobicContact CB-CH2 4.32Å; N76-W94 HydrophobicContact CB-CZ2 4.25Å; N76-W94 HydrophobicContact CB-CZ3 4.28Å
77L97.8Very high96.9Very high5 Ų563.7 Ų63.73%0.02631%0.305CS..Hα-helixtrans-59.1-42.9174.4-75.4165.8000111.8A10 P19 Y73 E75 A80 L81 H92 W94 Y117A10-L77 HydrophobicContact CB-CD1 4.01Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.83Å; Y73-L77 WeakPolarHBondContact O-CG 3.4Å; Y73-L77 PolarHBondContact O-N 3.33Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.86Å; L77-A80 PolarHBondContact O-N 2.68Å; L77-L81 WeakPolarHBondContact O-CG 3.29Å; L77-L81 PolarHBondContact O-N 3.25Å; L77-L81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-W94 HydrophobicContact CD2-CB 3.83Å; L77-W94 HydrophobicContact CG-CB 4.17Å; L77-Y117 HydrophobicContact CD2-CE2 4.13Å
78R96.8Very high96.7Very high131 Ų13167.3 Ų67.349%0.49432%0.323SS..Hα-helixtrans-66.7-36.4176.4-66.2172.9-176167.80.9112.5E18 R74 E75 N76E18-R78 IonicContact OE1-NH2 3.85Å; E18-R78 IonicContact OE2-NH2 2.76Å; R74-R78 WeakPolarHBondContact O-CG 3.45Å; R74-R78 PolarHBondContact O-N 3.44Å; E75-R78 WeakPolarHBondContact O-CB 3.43Å; E75-R78 PolarHBondContact O-N 2.8Å; N76-R78 VanDerWaalsContact C-N 3.34Å; N76-R78 PolarHBondContact O-N 3.11Å
79I96.7Very high96.5Very high29 Ų2967.9 Ų67.915%0.14934%0.335CS..Hα-helixtrans-66.4-46.3175-70.2165.8000110.3E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 3.91Å; E75-I79 HydrophobicContact CG-CG1 4.39Å; E75-I79 WeakPolarHBondContact O-CG1 3.48Å; E75-I79 PolarHBondContact O-N 3.2Å; N76-I79 PolarHBondContact O-N 2.82Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 3.01Å; I79-R82 VanDerWaalsContact CG1-NH2 3.32Å; I79-R82 WeakPolarHBondContact O-CB 3.36Å; I79-R82 PolarHBondContact O-N 2.8Å; I79-Y83 HydrophobicContact CG2-CD1 4.21Å; I79-Y83 HydrophobicContact CG2-CD2 3.91Å; I79-Y83 HydrophobicContact CG2-CE1 3.76Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.28Å; I79-Y83 PolarHBondContact O-N 3.12Å
80A97.1Very high96.4Very high0 Ų067.6 Ų67.60%034%0.339CS..Hα-helixtrans-59.9-44.1-179.400000111.5N76 L77 R82 Y83 Y84 W94 Y117N76-A80 WeakPolarHBondContact O-CB 3.22Å; N76-A80 PolarHBondContact O-N 3.21Å; L77-A80 PolarHBondContact O-N 2.68Å; A80-R82 PolarHBondContact O-N 3.03Å; A80-Y83 PolarHBondContact O-N 2.88Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; A80-Y84 HydrophobicContact CB-CD2 4.47Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.19Å; A80-Y84 PolarHBondContact O-N 3.5Å; A80-W94 HydrophobicContact CB-CE3 4.37Å; A80-W94 HydrophobicContact CB-CZ3 4.16Å; A80-Y117 HydrophobicContact CB-CD1 4.42Å; A80-Y117 HydrophobicContact CB-CD2 3.92Å; A80-Y117 HydrophobicContact CB-CE1 4.04Å; A80-Y117 HydrophobicContact CB-CE2 3.48Å; A80-Y117 VanDerWaalsContact CB-CE2 3.48Å; A80-Y117 HydrophobicContact CB-CG 4.36Å
81L97.3Very high96.4Very high29 Ų2970.9 Ų70.915%0.15236%0.363CS..Hα-helixtrans-50.3-44.6172.8-75.4176.3000112.3L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.29Å; L77-L81 PolarHBondContact O-N 3.25Å; L77-L81 VanDerWaalsContact O-N 3.08Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 3.01Å; L81-N85 WeakPolarHBondContact O-CA 3.16Å; L81-N85 PolarHBondContact O-N 2.78Å; L81-Q86 HydrophobicContact CD2-CB 3.63Å; L81-Q86 PolarHBondContact O-N 2.9Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.29Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.47Å
82R97.4Very high96.4Very high163 Ų16366.7 Ų66.762%0.61534%0.343SS*.Hα-helixtrans-69.8-43.4178.7-66.8-172.6-65-120.92.3112.4I79 A80 Y84 N85I79-R82 VanDerWaalsContact CG1-NH2 3.32Å; I79-R82 WeakPolarHBondContact O-CB 3.36Å; I79-R82 PolarHBondContact O-N 2.8Å; A80-R82 PolarHBondContact O-N 3.03Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.99Å; R82-N85 PolarHBondContact O-N 3.31Å
83Y97.5Very high96.5Very high47 Ų4765.8 Ų65.818%0.18434%0.338CS..Hα-helixtrans-64.3-34.9-179.4-68.8-8000112.4I79 A80 Y122 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.21Å; I79-Y83 HydrophobicContact CG2-CD2 3.91Å; I79-Y83 HydrophobicContact CG2-CE1 3.76Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.28Å; I79-Y83 PolarHBondContact O-N 3.12Å; A80-Y83 PolarHBondContact O-N 2.88Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.21Å; Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y83-I141 HydrophobicContact CD1-CD1 4.15Å; Y83-I141 HydrophobicContact CE1-CD1 4.28Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.16Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.34Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.39Å; Y83-K145 PolarHBondContact OH-NZ 2.92Å
84Y97.8Very high96.8Very high63 Ų6365.7 Ų65.725%0.24734%0.337CS..THydrogen-bonded Turntrans-95.23.9179.7-68.9-70.9000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.47Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.19Å; A80-Y84 PolarHBondContact O-N 3.5Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.99Å; Y84-Q86 PolarHBondContact O-N 2.97Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CG 4.35Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.29Å; Y84-Y122 AromaticContact CE2-CE2 3.94Å; Y84-Y122 HydrophobicContact CE2-CE2 3.94Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.45Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 PolarHBondContact OH-OD2 3.5Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å
85N97.1Very high96.9Very high152 Ų15267.3 Ų67.381%0.81335%0.347SS*.THydrogen-bonded Turntrans51.741-176.4-56-62.8000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.16Å; L81-N85 PolarHBondContact O-N 2.78Å; R82-N85 PolarHBondContact O-N 3.31Å
86Q97.3Very high97Very high65 Ų6562 Ų6230%0.30432%0.322SS..  trans-91.2155.1-177-70.8170.8-33.800112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.63Å; L81-Q86 PolarHBondContact O-N 2.9Å; Y84-Q86 PolarHBondContact O-N 2.97Å; Q86-H92 PolarHBondContact NE2-CE1 3.39Å; Q86-H92 PolarHBondContact OE1-CE1 2.89Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.32Å; Q86-Y117 VanDerWaalsContact OE1-CE1 3.3Å; Q86-Y117 PolarHBondContact OE1-OH 3.49Å
87S95.6Very high97.1Very high81 Ų8161.4 Ų61.457%0.56632%0.319SS*.  trans-76.3145.2176.8177.80000111.9A89 G90S87-A89 PolarHBondContact O-N 3.01Å; S87-A89 PolarHBondContact OG-N 3.13Å; S87-G90 PolarHBondContact O-N 3.17Å
88E93.8Very high97.1Very high165 Ų16562.6 Ų62.677%0.77132%0.323SS*.THydrogen-bonded Turntrans-67.3-11.7172.7-61.2-172.6172.600113.9P14 G90P14-E88 WeakPolarHBondContact CB-O 3.43Å; P14-E88 WeakPolarHBondContact CG-O 3.38Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A94.2Very high97.2Very high81 Ų8156.3 Ų56.367%0.66930%0.3SS*.THydrogen-bonded Turntrans-77-17.4177.100000113.1S87S87-A89 PolarHBondContact O-N 3.01Å; S87-A89 PolarHBondContact OG-N 3.13Å
90G94.2Very high97.3Very high26 Ų2655 Ų5527%0.26829%0.293SS..SBendtrans-77.7140.9-17800000113.5P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.41Å; S87-G90 PolarHBondContact O-N 3.17Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 3.13Å
91S97.3Very high97.4Very high84 Ų8456.5 Ų56.559%0.58730%0.301SS*.  trans-82.7129.2165.4-170.90000108.7S12S12-S91 PolarHBondContact O-OG 3.38Å
92H98.3Very high97.5Very high16 Ų1655.1 Ų55.17%0.07429%0.294CS..  trans-131.4151.7-175.9-65.4-76.4000110.8M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 2.84Å; S12-H92 PolarHBondContact OG-O 3.17Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.29Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.47Å; Q86-H92 PolarHBondContact NE2-CE1 3.39Å; Q86-H92 PolarHBondContact OE1-CE1 2.89Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.32Å; G90-H92 PolarHBondContact O-CD2 3.13Å; H92-Y117 HydrophobicContact CB-CE2 3.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.84Å; H92-Y117 PolarHBondContact ND1-OH 3.41Å; H92-D118 WeakPolarHBondContact CA-OD1 3.12Å; H92-D118 WeakPolarHBondContact CB-OD1 3.24Å; H92-D118 IonicContact CE1-OD2 3.56Å; H92-D118 IonicContact CG-OD1 3.48Å; H92-D118 IonicContact CG-OD2 3.56Å; H92-D118 IonicContact ND1-OD1 3.67Å; H92-D118 PolarHBondContact ND1-OD1 3.19Å; H92-D118 IonicContact ND1-OD2 3.46Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å
93T98.6Very high97.5Very high39 Ų3947.6 Ų47.624%0.23927%0.266CS..EExtended strand (participates in β ladder)trans-123131.9-177-51.90000110.4T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.92Å; A10-T93 WeakPolarHBondContact O-CA 3.33Å; M11-T93 HydrophobicContact CG-CG2 4.17Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; T93-Y117 WeakPolarHBondContact O-CA 2.82Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; T93-D118 PolarHBondContact N-OD1 2.88Å; T93-D118 PolarHBondContact O-N 3.46Å
94W98.6Very high97.4Very high8 Ų851.5 Ų51.53%0.0330%0.298CS..EExtended strand (participates in β ladder)trans-116.7125.4169.7-174.7-70.5000109.1T9 A10 Y73 N76 L77 A80 Y115 Y117 Y122T9-W94 WeakPolarHBondContact CA-O 3.4Å; A10-W94 HydrophobicContact CB-CB 4.39Å; A10-W94 PolarHBondContact N-O 2.92Å; A10-W94 PolarHBondContact O-N 2.8Å; Y73-W94 AromaticContact CD1-CD1 3.19Å; Y73-W94 HydrophobicContact CD1-CG 4.03Å; Y73-W94 AromaticContact CD1-NE1 3.68Å; Y73-W94 AromaticContact CE1-CD1 3.23Å; Y73-W94 HydrophobicContact CE1-CG 4.4Å; Y73-W94 AromaticContact CE1-NE1 3.41Å; N76-W94 HydrophobicContact CB-CD2 4.08Å; N76-W94 HydrophobicContact CB-CE3 4.15Å; N76-W94 HydrophobicContact CB-CH2 4.32Å; N76-W94 HydrophobicContact CB-CZ2 4.25Å; N76-W94 HydrophobicContact CB-CZ3 4.28Å; L77-W94 HydrophobicContact CD2-CB 3.83Å; L77-W94 HydrophobicContact CG-CB 4.17Å; A80-W94 HydrophobicContact CB-CE3 4.37Å; A80-W94 HydrophobicContact CB-CZ3 4.16Å; W94-Y115 AromaticContact CE2-CD1 3.92Å; W94-Y115 AromaticContact CZ2-CD1 3.78Å; W94-Y115 HydrophobicContact CZ2-CD1 3.78Å; W94-Y115 HydrophobicContact CZ2-CG 4.26Å; W94-Y115 AromaticContact NE1-CD1 3.51Å; W94-Y117 AromaticContact CE3-CD2 3.86Å; W94-Y117 HydrophobicContact CE3-CD2 3.86Å; W94-Y117 HydrophobicContact CZ3-CD2 4.48Å; W94-Y122 AromaticContact CH2-CD1 3.66Å; W94-Y122 HydrophobicContact CH2-CD1 3.66Å; W94-Y122 AromaticContact CH2-CE1 3.49Å; W94-Y122 HydrophobicContact CH2-CE1 3.49Å; W94-Y122 VanDerWaalsContact CH2-CE1 3.49Å; W94-Y122 HydrophobicContact CH2-CG 4.46Å; W94-Y122 HydrophobicContact CZ2-CD1 4.3Å; W94-Y122 HydrophobicContact CZ2-CE1 4.4Å; W94-Y122 HydrophobicContact CZ3-CD1 4.25Å; W94-Y122 HydrophobicContact CZ3-CE1 4.11Å
95Q98.7Very high97.4Very high78 Ų7853 Ų5336%0.36431%0.31SS..EExtended strand (participates in β ladder)trans-121.9146.8-178.8-62.6174.1-88.600110.6Y8 T9 T93 Y115 A116Y8-Q95 VanDerWaalsContact O-CA 3.31Å; Y8-Q95 WeakPolarHBondContact O-CA 3.27Å; T9-Q95 HydrophobicContact CG2-CG 4.24Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; Q95-Y115 CarbonylContact O-C 3.52Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.3Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 2.91Å; Q95-A116 PolarHBondContact O-N 3.39Å
96T98.5Very high97.3Very high5 Ų546.4 Ų46.43%0.03128%0.277CS..EExtended strand (participates in β ladder)trans-137.5138.2174.3-61.30000110F7 Y8 Y73 Y98 Q114 Y115F7-T96 WeakPolarHBondContact CA-O 3.4Å; Y8-T96 PolarHBondContact N-O 3.44Å; Y8-T96 PolarHBondContact O-N 3.3Å; Y73-T96 VanDerWaalsContact CE1-OG1 3.26Å; Y73-T96 WeakPolarHBondContact CE1-OG1 3.43Å; Y73-T96 WeakPolarHBondContact OH-CB 3.27Å; Y73-T96 WeakPolarHBondContact OH-CG2 3.41Å; Y73-T96 PolarHBondContact OH-OG1 3.05Å; T96-Y98 HydrophobicContact CG2-CD1 4.12Å; T96-Q114 WeakPolarHBondContact CA-O 3.44Å; T96-Y115 HydrophobicContact CG2-CD1 3.92Å; T96-Y115 HydrophobicContact CG2-CE1 3.56Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.38Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.5Å
97M98.7Very high97.3Very high23 Ų2351.4 Ų51.411%0.11329%0.294CS..EExtended strand (participates in β ladder)trans-126.2129.1166.9-175.8-79.2-73.600108.4Y6 F7 H112 N113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.35Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.17Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 VanDerWaalsContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.08Å; M97-H112 HydrophobicContact CE-CB 4.05Å; M97-H112 HydrophobicContact SD-CB 4.02Å; M97-N113 WeakPolarHBondContact O-CA 3.14Å; M97-Q114 HydrophobicContact CB-CG 4.16Å; M97-Q114 VanDerWaalsContact CE-CD 3.49Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 PolarHBondContact N-O 3.43Å; M97-Q114 PolarHBondContact O-N 3.38Å
98Y98.8Very high97.4Very high29 Ų2949.9 Ų49.911%0.11428%0.279CS..EExtended strand (participates in β ladder)trans-145.4159.3171.571.9-87.9000110.9R5 Y6 Y8 T96 H112 N113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.26Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.5Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.66Å; Y6-Y98 HydrophobicContact CD2-CE2 3.66Å; Y6-Y98 AromaticContact CD2-CZ 3.7Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.28Å; Y6-Y98 HydrophobicContact CG-CE2 4.17Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.93Å; Y6-Y98 PolarHBondContact O-N 3.28Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 HydrophobicContact CE1-CE1 4.17Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CE1 3.58Å; Y8-Y98 AromaticContact CZ-CZ 3.99Å; Y8-Y98 PolarHBondContact OH-OH 2.93Å; T96-Y98 HydrophobicContact CG2-CD1 4.12Å; Y98-H112 CarbonylContact C-O 3.57Å; Y98-H112 WeakPolarHBondContact CA-O 3.3Å; Y98-H112 VanDerWaalsContact CB-O 3.25Å; Y98-H112 WeakPolarHBondContact CB-O 3.4Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.42Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.67Å; Y98-Y158 HydrophobicContact CE2-CE1 3.67Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å
99G98.8Very high97.6Very high0 Ų047.6 Ų47.60%027%0.271CS..EExtended strand (participates in β ladder)trans154.9-172.1179.200000113.4M4 H112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.45Å; G99-H112 PolarHBondContact N-O 2.98Å; G99-H112 PolarHBondContact O-N 2.92Å; G99-L159 WeakPolarHBondContact O-CD2 3.45Å
100C98.9Very high97.8Very high0 Ų048.7 Ų48.70%026%0.258CS..EExtended strand (participates in β ladder)trans-132.4145.4-171.450.20000111.1S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.5Å; M4-C100 PolarHBondContact N-O 3.15Å; M4-C100 PolarHBondContact O-N 2.91Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 WeakPolarHBondContact CA-O 3.41Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 3.48Å; C100-C163 WeakPolarHBondContact SG-CB 3.49Å; C100-C163 PolarHBondContact SG-O 2.8Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.42Å; C100-V164 HydrophobicContact CB-CG2 4.32Å
101D98.8Very high98Very high32 Ų3247.6 Ų47.617%0.17125%0.247CC..EExtended strand (participates in β ladder)trans-109.7135.4171.6-54.2-28.6000108.8H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; S3-D101 WeakPolarHBondContact CB-OD1 3.11Å; R5-D101 IonicContact CZ-OD1 2.94Å; R5-D101 IonicContact NE-OD1 3.96Å; R5-D101 PolarHBondContact NE-OD1 3.33Å; R5-D101 IonicContact NH2-OD1 2.66Å; R5-D101 PolarHBondContact NH2-OD1 3.32Å; R5-D101 IonicContact NH2-OD2 2.81Å; R5-D101 PolarHBondContact NH2-OD2 2.9Å; D101-L109 PolarHBondContact O-N 3Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.34Å; D101-R110 PolarHBondContact O-N 2.96Å; D101-H112 IonicContact OD1-NE2 3Å; D101-H112 IonicContact OD2-CD2 3.7Å; D101-H112 IonicContact OD2-CE1 3.57Å; D101-H112 IonicContact OD2-NE2 3.91Å; D101-H112 PolarHBondContact OD2-NE2 2.86Å
102V98.7Very high98.1Very high1 Ų144.5 Ų44.51%0.00622%0.223CC..EExtended strand (participates in β ladder)trans-124.3145.9-180-59.80000112.5S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.13Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.41Å; H2-V102 HydrophobicContact CB-CG2 4.12Å; H2-V102 PolarHBondContact N-O 3.07Å; H2-V102 PolarHBondContact O-N 3.38Å; V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.43Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.22Å
103G97.9Very high98.1Very high4 Ų443.9 Ų43.94%0.04122%0.221CC..  trans-73.3175.1173.600000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.09Å; G103-G106 WeakPolarHBondContact O-CA 3.28Å; G103-G106 PolarHBondContact O-N 2.81Å; G103-R107 PolarHBondContact N-O 2.95Å
104P96.2Very high98.1Very high130 Ų13045.8 Ų45.884%0.84423%0.226SC*.THydrogen-bonded Turntrans-59.5-25.9173-22.734000113.7G106P104-G106 PolarHBondContact O-N 2.72Å
105D95.9Very high98.1Very high95 Ų9546.8 Ų46.851%0.50823%0.231SC..THydrogen-bonded Turntrans-79.82173.269.1-13000113.1G103 R107G103-D105 PolarHBondContact O-N 3.09Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.43Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 WeakPolarHBondContact OD2-CD 3.39Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-CZ 2.64Å; D105-R107 IonicContact OD2-NE 2.7Å; D105-R107 IonicContact OD2-NH1 3.64Å
106G95.1Very high98.1Very high12 Ų1243.8 Ų43.812%0.12422%0.219CC..  trans72.53.6-17800000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.28Å; G103-G106 PolarHBondContact O-N 2.81Å; P104-G106 PolarHBondContact O-N 2.72Å; G106-V164 WeakPolarHBondContact O-CG1 3.3Å; G106-R168 PolarHBondContact O-NE 3.43Å; G106-R168 PolarHBondContact O-NH2 2.88Å
107R97.5Very high98.1Very high170 Ų17044 Ų4464%0.64222%0.219SC*.  trans-77.2149.2179.1-66.2-173.1-179.5147.7-6.3111V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.43Å; G103-R107 PolarHBondContact N-O 2.95Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.43Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 WeakPolarHBondContact OD2-CD 3.39Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-CZ 2.64Å; D105-R107 IonicContact OD2-NE 2.7Å; D105-R107 IonicContact OD2-NH1 3.64Å; R107-L109 PolarHBondContact O-N 2.86Å
108L98.4Very high98.1Very high50 Ų5045.9 Ų45.926%0.26223%0.23SC..EExtended strand (participates in β ladder)trans-59.2125.3175.8-174.471.4000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.44Å; L108-L129 HydrophobicContact CD2-CD1 4.17Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.66Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.8Å; L108-V164 HydrophobicContact CG-CG2 4.49Å
109L98.3Very high98Very high117 Ų11747.2 Ų47.261%0.61325%0.252SS*.EExtended strand (participates in β ladder)trans-94.8-43.4168.1-64.5177.6000110.6D101 R107D101-L109 PolarHBondContact O-N 3Å; R107-L109 PolarHBondContact O-N 2.86Å
110R97.9Very high98Very high103 Ų10355 Ų5539%0.38929%0.286SS..EExtended strand (participates in β ladder)trans-156.7140.3-176.5-174.1172175147.37.6111.2C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.41Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.34Å; D101-R110 PolarHBondContact O-N 2.96Å; L108-R110 WeakPolarHBondContact CD1-O 3.44Å; R110-H112 WeakPolarHBondContact CD-CE1 3.43Å; R110-H112 PolarHBondContact NE-CE1 2.73Å; R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 IonicContact CZ-OE1 3.41Å; R110-E127 IonicContact NE-OE1 3.8Å; R110-E127 VanDerWaalsContact NH1-CD 3.35Å; R110-E127 IonicContact NH1-OE1 2.96Å; R110-E127 PolarHBondContact NH1-OE1 3.49Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 2.79Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å
111G98.5Very high98Very high3 Ų361 Ų613%0.03132%0.318CS..EExtended strand (participates in β ladder)trans-105.4151.3167.200000111
112H98.6Very high98Very high19 Ų1959.5 Ų59.59%0.08831%0.31CS..EExtended strand (participates in β ladder)trans-132.5139.1-179.8-56.3-95.1000109.9R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 3.36Å; R5-H112 VanDerWaalsContact NH2-NE2 3.14Å; M97-H112 HydrophobicContact CE-CB 4.05Å; M97-H112 HydrophobicContact SD-CB 4.02Å; Y98-H112 CarbonylContact C-O 3.57Å; Y98-H112 WeakPolarHBondContact CA-O 3.3Å; Y98-H112 VanDerWaalsContact CB-O 3.25Å; Y98-H112 WeakPolarHBondContact CB-O 3.4Å; G99-H112 PolarHBondContact N-O 2.98Å; G99-H112 PolarHBondContact O-N 2.92Å; D101-H112 IonicContact OD1-NE2 3Å; D101-H112 IonicContact OD2-CD2 3.7Å; D101-H112 IonicContact OD2-CE1 3.57Å; D101-H112 IonicContact OD2-NE2 3.91Å; D101-H112 PolarHBondContact OD2-NE2 2.86Å; R110-H112 WeakPolarHBondContact CD-CE1 3.43Å; R110-H112 PolarHBondContact NE-CE1 2.73Å
113N98.6Very high98Very high4 Ų459.6 Ų59.62%0.02131%0.311CS..EExtended strand (participates in β ladder)trans-155.8107.1166-163.1-67000108.8M97 Y98 Y115 L125 L155M97-N113 WeakPolarHBondContact O-CA 3.14Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.42Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.45Å; N113-Y115 PolarHBondContact OD1-OH 3.25Å; N113-L125 HydrophobicContact CB-CB 3.98Å; N113-L125 HydrophobicContact CB-CD2 4.12Å; N113-L125 WeakPolarHBondContact O-CB 3.35Å; N113-L125 PolarHBondContact O-N 3.04Å; N113-L155 HydrophobicContact CB-CD1 4.21Å; N113-L155 VanDerWaalsContact ND2-CD2 3.34Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.33Å
114Q98.6Very high98.1Very high78 Ų7860.8 Ų60.836%0.36432%0.32SS..EExtended strand (participates in β ladder)trans-142.2149.7-173.263.8-171.152.900112T96 M97 A124T96-Q114 WeakPolarHBondContact CA-O 3.44Å; M97-Q114 HydrophobicContact CB-CG 4.16Å; M97-Q114 VanDerWaalsContact CE-CD 3.49Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 PolarHBondContact N-O 3.43Å; M97-Q114 PolarHBondContact O-N 3.38Å; Q114-A124 HydrophobicContact CB-CB 3.84Å
115Y98.7Very high98.2Very high30 Ų3055.3 Ų55.312%0.11828%0.283CS..EExtended strand (participates in β ladder)trans-127.8143.7-173.8-57.4-98.1000110.2W94 Q95 T96 N113 Y122 I123 W146W94-Y115 AromaticContact CE2-CD1 3.92Å; W94-Y115 AromaticContact CZ2-CD1 3.78Å; W94-Y115 HydrophobicContact CZ2-CD1 3.78Å; W94-Y115 HydrophobicContact CZ2-CG 4.26Å; W94-Y115 AromaticContact NE1-CD1 3.51Å; Q95-Y115 CarbonylContact O-C 3.52Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.3Å; T96-Y115 HydrophobicContact CG2-CD1 3.92Å; T96-Y115 HydrophobicContact CG2-CE1 3.56Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.38Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.5Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.45Å; N113-Y115 PolarHBondContact OD1-OH 3.25Å; Y115-Y122 WeakPolarHBondContact O-CB 3.3Å; Y115-Y122 PolarHBondContact O-N 2.72Å; Y115-I123 HydrophobicContact CD2-CG2 3.67Å; Y115-I123 HydrophobicContact CG-CG2 4.18Å; Y115-I123 PolarHBondContact N-O 3.42Å; Y115-I123 PolarHBondContact O-N 2.94Å; Y115-W146 AromaticContact CD2-CH2 3.75Å; Y115-W146 HydrophobicContact CD2-CH2 3.75Å; Y115-W146 HydrophobicContact CD2-CZ3 4.01Å; Y115-W146 HydrophobicContact CE1-CH2 4.22Å; Y115-W146 AromaticContact CE2-CH2 3.32Å; Y115-W146 HydrophobicContact CE2-CH2 3.32Å; Y115-W146 AromaticContact CE2-CZ3 3.62Å; Y115-W146 HydrophobicContact CE2-CZ3 3.62Å; Y115-W146 HydrophobicContact CG-CH2 4.37Å; Y115-W146 AromaticContact CZ-CH2 3.61Å
116A98.8Very high98.3Very high14 Ų1452.8 Ų52.812%0.11627%0.27CS..EExtended strand (participates in β ladder)trans-129.5146.3172.700000110.9Q95 K120Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 2.91Å; Q95-A116 PolarHBondContact O-N 3.39Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.7Very high98.5Very high10 Ų1058.4 Ų58.44%0.03929%0.293CS..EExtended strand (participates in β ladder)trans-124.2126.7175.4-175-115.8000109.6L77 A80 Y84 Q86 H92 T93 W94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.13Å; A80-Y117 HydrophobicContact CB-CD1 4.42Å; A80-Y117 HydrophobicContact CB-CD2 3.92Å; A80-Y117 HydrophobicContact CB-CE1 4.04Å; A80-Y117 HydrophobicContact CB-CE2 3.48Å; A80-Y117 VanDerWaalsContact CB-CE2 3.48Å; A80-Y117 HydrophobicContact CB-CG 4.36Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CG 4.35Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Q86-Y117 VanDerWaalsContact OE1-CE1 3.3Å; Q86-Y117 PolarHBondContact OE1-OH 3.49Å; H92-Y117 HydrophobicContact CB-CE2 3.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.84Å; H92-Y117 PolarHBondContact ND1-OH 3.41Å; T93-Y117 WeakPolarHBondContact O-CA 2.82Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; W94-Y117 AromaticContact CE3-CD2 3.86Å; W94-Y117 HydrophobicContact CE3-CD2 3.86Å; W94-Y117 HydrophobicContact CZ3-CD2 4.48Å; Y117-G119 PolarHBondContact O-N 3.26Å; Y117-K120 PolarHBondContact N-O 2.82Å; Y117-K120 PolarHBondContact O-N 3.34Å
118D98.3Very high98.5Very high63 Ų6354.2 Ų54.234%0.33728%0.283SS..THydrogen-bonded Turntrans49.240-174.9-66.4-22.9000113.5H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.12Å; H92-D118 WeakPolarHBondContact CB-OD1 3.24Å; H92-D118 IonicContact CE1-OD2 3.56Å; H92-D118 IonicContact CG-OD1 3.48Å; H92-D118 IonicContact CG-OD2 3.56Å; H92-D118 IonicContact ND1-OD1 3.67Å; H92-D118 PolarHBondContact ND1-OD1 3.19Å; H92-D118 IonicContact ND1-OD2 3.46Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å; T93-D118 PolarHBondContact N-OD1 2.88Å; T93-D118 PolarHBondContact O-N 3.46Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.88Å
119G97.7Very high98.5Very high57 Ų5752.2 Ų52.259%0.58827%0.273SS*.THydrogen-bonded Turntrans77.47177.700000115.2Y117Y117-G119 PolarHBondContact O-N 3.26Å
120K98.6Very high98.5Very high162 Ų16249.7 Ų49.770%0.70427%0.265SS*.EExtended strand (participates in β ladder)trans-111.7144.4175.3-63.1-179.6-178.4178.30110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 2.82Å; Y117-K120 PolarHBondContact O-N 3.34Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.88Å; K120-Y122 PolarHBondContact O-N 2.77Å
121D98.7Very high98.5Very high126 Ų12646.6 Ų46.667%0.67426%0.259SS*.EExtended strand (participates in β ladder)trans-52.7134.8173.1-68.6-24.4000110.4A135D121-A135 HydrophobicContact CB-CB 4.42Å; D121-A135 WeakPolarHBondContact O-CB 3.19Å
122Y98.7Very high98.5Very high2 Ų247.1 Ų47.11%0.00826%0.26CS..EExtended strand (participates in β ladder)trans-112-64.5179.6-179.3-107.8000110.1Y83 Y84 W94 Y115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.21Å; Y84-Y122 HydrophobicContact CE2-CD2 4.29Å; Y84-Y122 AromaticContact CE2-CE2 3.94Å; Y84-Y122 HydrophobicContact CE2-CE2 3.94Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; W94-Y122 AromaticContact CH2-CD1 3.66Å; W94-Y122 HydrophobicContact CH2-CD1 3.66Å; W94-Y122 AromaticContact CH2-CE1 3.49Å; W94-Y122 HydrophobicContact CH2-CE1 3.49Å; W94-Y122 VanDerWaalsContact CH2-CE1 3.49Å; W94-Y122 HydrophobicContact CH2-CG 4.46Å; W94-Y122 HydrophobicContact CZ2-CD1 4.3Å; W94-Y122 HydrophobicContact CZ2-CE1 4.4Å; W94-Y122 HydrophobicContact CZ3-CD1 4.25Å; W94-Y122 HydrophobicContact CZ3-CE1 4.11Å; Y115-Y122 WeakPolarHBondContact O-CB 3.3Å; Y115-Y122 PolarHBondContact O-N 2.72Å; K120-Y122 PolarHBondContact O-N 2.77Å; Y122-A135 WeakPolarHBondContact O-CB 3.14Å; Y122-A135 PolarHBondContact O-N 3.28Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A139 HydrophobicContact CD1-CB 4.48Å; Y122-A139 HydrophobicContact CD2-CB 3.92Å; Y122-A139 HydrophobicContact CE1-CB 4.4Å; Y122-A139 HydrophobicContact CE2-CB 3.85Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å
123I98.8Very high98.5Very high3 Ų350 Ų502%0.01528%0.279CS..EExtended strand (participates in β ladder)trans-149.7143177.5-162.5173000110.1Y115 W132 T133 A134 A139 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 3.67Å; Y115-I123 HydrophobicContact CG-CG2 4.18Å; Y115-I123 PolarHBondContact N-O 3.42Å; Y115-I123 PolarHBondContact O-N 2.94Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.45Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.48Å; I123-A134 HydrophobicContact CG1-CB 4.47Å; I123-A139 HydrophobicContact CB-CB 4.48Å; I123-T142 HydrophobicContact CD1-CG2 4.39Å; I123-Q143 HydrophobicContact CD1-CB 3.84Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CE3 4.43Å; I123-W146 HydrophobicContact CG2-CH2 3.95Å; I123-W146 HydrophobicContact CG2-CZ3 3.6Å
124A98.8Very high98.5Very high29 Ų2950.8 Ų50.824%0.2429%0.286CS..EExtended strand (participates in β ladder)trans-134.7139.6178.500000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.84Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; A124-T133 PolarHBondContact N-O 3.41Å; A124-T133 PolarHBondContact O-N 3.05Å
125L98.8Very high98.5Very high14 Ų1449.9 Ų49.97%0.07329%0.292CS..EExtended strand (participates in β ladder)trans-71.5126.8167.8-175.568.4000108.3N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.98Å; N113-L125 HydrophobicContact CB-CD2 4.12Å; N113-L125 WeakPolarHBondContact O-CB 3.35Å; N113-L125 PolarHBondContact O-N 3.04Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.81Å; L125-L129 HydrophobicContact CG-CD2 4.36Å; L125-W132 HydrophobicContact CB-CE3 4.05Å; L125-W132 HydrophobicContact CB-CH2 4.18Å; L125-W132 HydrophobicContact CB-CZ3 3.73Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.34Å; L125-W132 HydrophobicContact CD1-CH2 4.13Å; L125-W132 HydrophobicContact CD1-CZ2 3.98Å; L125-W132 HydrophobicContact CD1-CZ3 4.28Å; L125-A152 HydrophobicContact CD1-CB 3.94Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.4Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å
126N98.8Very high98.5Very high43 Ų4351 Ų5123%0.2330%0.3CS..  trans-70.6163.9179.8-67.2-28.6000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.05Å; N126-D128 VanDerWaalsContact O-N 3.07Å; N126-L129 PolarHBondContact O-N 3.15Å; N126-S131 WeakPolarHBondContact CB-O 3.33Å; N126-S131 WeakPolarHBondContact CB-OG 3.09Å; N126-S131 PolarHBondContact N-O 3.33Å; N126-S131 PolarHBondContact ND2-OG 3.25Å; N126-T133 PolarHBondContact ND2-OG1 3.33Å; N126-T133 WeakPolarHBondContact OD1-CB 3.19Å; N126-T133 PolarHBondContact OD1-OG1 3.07Å
127E98.1Very high98.5Very high130 Ų13055.4 Ų55.461%0.60733%0.326SS*.THydrogen-bonded Turntrans-59.6-21.9-178.7-67-178.1-167.300113.5R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 IonicContact CZ-OE1 3.41Å; R110-E127 IonicContact NE-OE1 3.8Å; R110-E127 VanDerWaalsContact NH1-CD 3.35Å; R110-E127 IonicContact NH1-OE1 2.96Å; R110-E127 PolarHBondContact NH1-OE1 3.49Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 2.79Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å; E127-L129 PolarHBondContact O-N 2.8Å
128D98.1Very high98.4Very high81 Ų8155.2 Ų55.243%0.43333%0.326SS..THydrogen-bonded Turntrans-71.8-7.7174.668.318.9000114N126 S130 S131N126-D128 PolarHBondContact O-N 3.05Å; N126-D128 VanDerWaalsContact O-N 3.07Å; D128-S130 PolarHBondContact O-N 3.17Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.39Å; D128-S130 PolarHBondContact OD1-N 2.78Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.89Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.36Å; D128-S131 PolarHBondContact OD1-OG 2.85Å; D128-S131 WeakPolarHBondContact OD2-CB 3.27Å; D128-S131 PolarHBondContact OD2-OG 3.44Å
129L98.4Very high98.4Very high8 Ų852.2 Ų52.24%0.04231%0.31CS..SBendtrans53.928.3-177-51.3-177.8000114.1L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.17Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.81Å; L125-L129 HydrophobicContact CG-CD2 4.36Å; N126-L129 PolarHBondContact O-N 3.15Å; E127-L129 PolarHBondContact O-N 2.8Å; L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.35Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.22Å
130S98Very high98.5Very high65 Ų6553.1 Ų53.146%0.45530%0.299SS..SBendtrans-139.3-24-175.368.70000113.5D128D128-S130 PolarHBondContact O-N 3.17Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.39Å; D128-S130 PolarHBondContact OD1-N 2.78Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.89Å
131S98.3Very high98.5Very high38 Ų3848.4 Ų48.427%0.26628%0.281SS..  trans-121.8164.4-178.570.50000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.33Å; N126-S131 WeakPolarHBondContact CB-OG 3.09Å; N126-S131 PolarHBondContact N-O 3.33Å; N126-S131 PolarHBondContact ND2-OG 3.25Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.36Å; D128-S131 PolarHBondContact OD1-OG 2.85Å; D128-S131 WeakPolarHBondContact OD2-CB 3.27Å; D128-S131 PolarHBondContact OD2-OG 3.44Å
132W98.8Very high98.4Very high13 Ų1343 Ų435%0.04925%0.253CS..EExtended strand (participates in β ladder)trans-121.9145.5-174.7-60.893.1000111.6I123 A124 L125 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.45Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; L125-W132 HydrophobicContact CB-CE3 4.05Å; L125-W132 HydrophobicContact CB-CH2 4.18Å; L125-W132 HydrophobicContact CB-CZ3 3.73Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.34Å; L125-W132 HydrophobicContact CD1-CH2 4.13Å; L125-W132 HydrophobicContact CD1-CZ2 3.98Å; L125-W132 HydrophobicContact CD1-CZ3 4.28Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 3.19Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.84Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CB 4.48Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.09Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; W132-E151 HydrophobicContact CZ2-CB 4.3Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å
133T98.8Very high98.4Very high79 Ų7944.9 Ų44.949%0.48526%0.262SS..EExtended strand (participates in β ladder)trans-108.4115.3164.7-65.60000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.48Å; A124-T133 PolarHBondContact N-O 3.41Å; A124-T133 PolarHBondContact O-N 3.05Å; N126-T133 PolarHBondContact ND2-OG1 3.33Å; N126-T133 WeakPolarHBondContact OD1-CB 3.19Å; N126-T133 PolarHBondContact OD1-OG1 3.07Å
134A98.7Very high98.4Very high21 Ų2152.2 Ų52.217%0.17429%0.289CS..EExtended strand (participates in β ladder)trans-95.4132.5174.600000110.5I123 A139 Q140 Q143I123-A134 HydrophobicContact CG1-CB 4.47Å; A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.89Å; A134-Q143 HydrophobicContact CB-CB 4.41Å
135A98.5Very high98.4Very high59 Ų5956.3 Ų56.349%0.48830%0.301SS..SBendtrans-74.8-30.5-175.900000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.42Å; D121-A135 WeakPolarHBondContact O-CB 3.19Å; Y122-A135 WeakPolarHBondContact O-CB 3.14Å; Y122-A135 PolarHBondContact O-N 3.28Å
136D98.3Very high98.4Very high53 Ų5357.9 Ų57.928%0.28331%0.306SS..SBendtrans-151.8-175.9-177.965.329.1000112.8Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.45Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.94Å; Y84-D136 PolarHBondContact OH-OD2 3.5Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.19Å; D136-A138 WeakPolarHBondContact OD1-CA 3.49Å; D136-A138 WeakPolarHBondContact OD1-CB 3.41Å; D136-A138 PolarHBondContact OD1-N 3.44Å; D136-A139 PolarHBondContact O-N 2.83Å; D136-A139 PolarHBondContact OD1-N 2.82Å; D136-Q140 WeakPolarHBondContact O-CG 3.31Å; D136-Q140 PolarHBondContact O-N 2.87Å
137T98.2Very high98.4Very high108 Ų10860.5 Ų60.566%0.66332%0.317SS*.Hα-helixtrans-66.8-26.5-178.952.80000113.6
138A97.9Very high98.4Very high5 Ų558.5 Ų58.54%0.04132%0.323CS..Hα-helixtrans-72.1-45.5174.300000110.4Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.19Å; D136-A138 WeakPolarHBondContact OD1-CA 3.49Å; D136-A138 WeakPolarHBondContact OD1-CB 3.41Å; D136-A138 PolarHBondContact OD1-N 3.44Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 3.49Å; A138-I141 WeakPolarHBondContact O-CB 3.5Å; A138-I141 PolarHBondContact O-N 2.85Å; A138-I141 VanDerWaalsContact O-N 3.09Å
139A98.3Very high98.4Very high0 Ų057.1 Ų57.10%032%0.323CS..Hα-helixtrans-61.8-34.8174.100000112.7Y122 I123 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.48Å; Y122-A139 HydrophobicContact CD2-CB 3.92Å; Y122-A139 HydrophobicContact CE1-CB 4.4Å; Y122-A139 HydrophobicContact CE2-CB 3.85Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; I123-A139 HydrophobicContact CB-CB 4.48Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 2.83Å; D136-A139 PolarHBondContact OD1-N 2.82Å; A139-I141 PolarHBondContact O-N 2.85Å; A139-T142 CarbonylContact O-C 3.6Å; A139-T142 WeakPolarHBondContact O-CA 3.42Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.42Å; A139-Q143 PolarHBondContact O-N 3.02Å
140Q98.6Very high98.3Very high77 Ų7764.8 Ų64.836%0.3635%0.351SS..Hα-helixtrans-60.1-29.2173.9-75.3173.19.300113.1A134 D136 A138 T142 R144A134-Q140 HydrophobicContact CB-CG 3.89Å; D136-Q140 WeakPolarHBondContact O-CG 3.31Å; D136-Q140 PolarHBondContact O-N 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 3.49Å; Q140-T142 VanDerWaalsContact C-N 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.32Å; Q140-R144 PolarHBondContact O-N 2.88Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.3Very high98.3Very high63 Ų6364.5 Ų64.532%0.32334%0.343SS..Hα-helixtrans-65.8-40.4173.3-58.4168.9000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.15Å; Y83-I141 HydrophobicContact CE1-CD1 4.28Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.16Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.34Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.39Å; A138-I141 WeakPolarHBondContact O-CB 3.5Å; A138-I141 PolarHBondContact O-N 2.85Å; A138-I141 VanDerWaalsContact O-N 3.09Å; A139-I141 PolarHBondContact O-N 2.85Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.18Å
142T98.2Very high98.3Very high13 Ų1363 Ų638%0.0833%0.333CS..Hα-helixtrans-68.1-45176.5-56.40000111Y122 I123 A139 Q140 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å; I123-T142 HydrophobicContact CD1-CG2 4.39Å; A139-T142 CarbonylContact O-C 3.6Å; A139-T142 WeakPolarHBondContact O-CA 3.42Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 3.42Å; Q140-T142 VanDerWaalsContact C-N 3.32Å; T142-R144 PolarHBondContact O-N 3.23Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.99Å; T142-K145 VanDerWaalsContact O-N 3.09Å; T142-W146 HydrophobicContact CG2-CD2 3.75Å; T142-W146 VanDerWaalsContact CG2-CE2 3.5Å; T142-W146 HydrophobicContact CG2-CE3 4.2Å; T142-W146 HydrophobicContact CG2-CG 4.21Å; T142-W146 HydrophobicContact CG2-CH2 4.19Å; T142-W146 HydrophobicContact CG2-CZ2 3.75Å; T142-W146 HydrophobicContact CG2-CZ3 4.4Å; T142-W146 PolarHBondContact O-N 3.42Å
143Q98.6Very high98.3Very high40 Ų4065.6 Ų65.619%0.18735%0.347CS..Hα-helixtrans-50.9-52.6175.5177.2173.610.500111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.84Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 3.19Å; A134-Q143 HydrophobicContact CB-CB 4.41Å; A139-Q143 PolarHBondContact O-N 3.02Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.33Å; Q143-W146 PolarHBondContact O-N 3.36Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.3Å; Q143-E147 PolarHBondContact NE2-OE1 2.99Å; Q143-E147 WeakPolarHBondContact O-CB 3.27Å; Q143-E147 WeakPolarHBondContact O-CG 3.49Å; Q143-E147 PolarHBondContact O-N 2.83Å
144R98.6Very high98.2Very high157 Ų15767.8 Ų67.859%0.59235%0.352SS*.Hα-helixtrans-59.5-38.4179.7-68.7172.6-166.2155.37.5112.8Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.32Å; Q140-R144 PolarHBondContact O-N 2.88Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 3.23Å; R144-A148 WeakPolarHBondContact O-CB 3.46Å; R144-A148 PolarHBondContact O-N 2.85Å; R144-A148 VanDerWaalsContact O-N 3.07Å
145K98.1Very high98.2Very high115 Ų11568.4 Ų68.450%0.535%0.352SS..Hα-helixtrans-65.8-45.4176.8-72.8177.5174.9-176.20111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.92Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.18Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.99Å; T142-K145 VanDerWaalsContact O-N 3.09Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.33Å; K145-A148 PolarHBondContact O-N 2.87Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.92Å
146W98.3Very high98.2Very high47 Ų4770.4 Ų70.418%0.17835%0.347CS..Hα-helixtrans-70.7-35.6-178.4-72.71.7000112.9Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.75Å; Y115-W146 HydrophobicContact CD2-CH2 3.75Å; Y115-W146 HydrophobicContact CD2-CZ3 4.01Å; Y115-W146 HydrophobicContact CE1-CH2 4.22Å; Y115-W146 AromaticContact CE2-CH2 3.32Å; Y115-W146 HydrophobicContact CE2-CH2 3.32Å; Y115-W146 AromaticContact CE2-CZ3 3.62Å; Y115-W146 HydrophobicContact CE2-CZ3 3.62Å; Y115-W146 HydrophobicContact CG-CH2 4.37Å; Y115-W146 AromaticContact CZ-CH2 3.61Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CE3 4.43Å; I123-W146 HydrophobicContact CG2-CH2 3.95Å; I123-W146 HydrophobicContact CG2-CZ3 3.6Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.84Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CB 4.48Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.09Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.75Å; T142-W146 VanDerWaalsContact CG2-CE2 3.5Å; T142-W146 HydrophobicContact CG2-CE3 4.2Å; T142-W146 HydrophobicContact CG2-CG 4.21Å; T142-W146 HydrophobicContact CG2-CH2 4.19Å; T142-W146 HydrophobicContact CG2-CZ2 3.75Å; T142-W146 HydrophobicContact CG2-CZ3 4.4Å; T142-W146 PolarHBondContact O-N 3.42Å; Q143-W146 PolarHBondContact O-N 3.36Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.5Å; W146-A149 PolarHBondContact O-N 3.3Å; W146-R150 WeakPolarHBondContact O-CA 3.38Å; W146-R150 PolarHBondContact O-N 3.45Å; W146-E151 HydrophobicContact CB-CB 3.96Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CG-CB 4.15Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 2.86Å
147E98.5Very high98.2Very high98 Ų9871 Ų7146%0.45836%0.359SS..Hα-helixtrans-63.2-47170.7-73.5169.8173.700111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.3Å; Q143-E147 PolarHBondContact NE2-OE1 2.99Å; Q143-E147 WeakPolarHBondContact O-CB 3.27Å; Q143-E147 WeakPolarHBondContact O-CG 3.49Å; Q143-E147 PolarHBondContact O-N 2.83Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.4Å; E147-R150 PolarHBondContact O-N 3.22Å; E147-R150 VanDerWaalsContact O-N 3.15Å
148A98.3Very high98.2Very high89 Ų8968.7 Ų68.774%0.73634%0.339SS*.Hα-helixtrans-63.1-34.7177.300000113R144 K145R144-A148 WeakPolarHBondContact O-CB 3.46Å; R144-A148 PolarHBondContact O-N 2.85Å; R144-A148 VanDerWaalsContact O-N 3.07Å; K145-A148 PolarHBondContact O-N 2.87Å
149A98.1Very high98.3Very high51 Ų5168.4 Ų68.442%0.42134%0.337SS..Hα-helixtrans-86.4-3.9177.200000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.92Å; W146-A149 CarbonylContact O-C 3.5Å; W146-A149 PolarHBondContact O-N 3.3Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.4Å; A149-E151 VanDerWaalsContact C-N 3.28Å; A149-E151 HydrophobicContact CB-CG 4.05Å; A149-E151 PolarHBondContact O-N 2.94Å
150R97.8Very high98.3Very high169 Ų16972.8 Ų72.864%0.63836%0.357SS*.THydrogen-bonded Turntrans54.439.7-175.8-58.3-176.763.9174.50.3113.6W146 E147 A152 D153W146-R150 WeakPolarHBondContact O-CA 3.38Å; W146-R150 PolarHBondContact O-N 3.45Å; E147-R150 PolarHBondContact O-N 3.22Å; E147-R150 VanDerWaalsContact O-N 3.15Å; R150-A152 PolarHBondContact O-N 2.87Å; R150-D153 IonicContact CZ-OD2 3.04Å; R150-D153 IonicContact NE-OD2 3.98Å; R150-D153 PolarHBondContact NE-OD2 3.33Å; R150-D153 IonicContact NH2-OD2 2.67Å; R150-D153 PolarHBondContact NH2-OD2 2.97Å; R150-D153 PolarHBondContact O-N 3.5Å; R150-D153 VanDerWaalsContact O-N 3.12Å
151E97.8Very high98.2Very high60 Ų6070 Ų7028%0.2835%0.35SS..Hα-helixtrans-59.9-33-178-67.2-68.5175.700112.7W132 W146 A149 D153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.3Å; W146-E151 HydrophobicContact CB-CB 3.96Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CG-CB 4.15Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 2.86Å; A149-E151 VanDerWaalsContact C-N 3.28Å; A149-E151 HydrophobicContact CB-CG 4.05Å; A149-E151 PolarHBondContact O-N 2.94Å; E151-D153 PolarHBondContact O-N 3.33Å; E151-Q154 PolarHBondContact O-N 3.49Å; E151-L155 WeakPolarHBondContact O-CG 3.13Å; E151-L155 PolarHBondContact O-N 3.5Å; E151-L155 VanDerWaalsContact O-N 3.11Å
152A98.4Very high98.2Very high7 Ų770.2 Ų70.26%0.05835%0.351CS..Hα-helixtrans-59-3517800000112.4L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.94Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; R150-A152 PolarHBondContact O-N 2.87Å; A152-Q154 PolarHBondContact O-N 3.18Å; A152-L155 PolarHBondContact O-N 2.9Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 2.94Å
153D98.1Very high98.3Very high66 Ų6669.6 Ų69.635%0.35335%0.348SS..Hα-helixtrans-67.1-38179.5-66.7-34.3000112R150 E151 A157R150-D153 IonicContact CZ-OD2 3.04Å; R150-D153 IonicContact NE-OD2 3.98Å; R150-D153 PolarHBondContact NE-OD2 3.33Å; R150-D153 IonicContact NH2-OD2 2.67Å; R150-D153 PolarHBondContact NH2-OD2 2.97Å; R150-D153 PolarHBondContact O-N 3.5Å; R150-D153 VanDerWaalsContact O-N 3.12Å; E151-D153 PolarHBondContact O-N 3.33Å; D153-A157 WeakPolarHBondContact O-CB 3.2Å; D153-A157 PolarHBondContact O-N 3.14Å
154Q97.1Very high98.3Very high126 Ų12668.1 Ų68.159%0.58934%0.341SS*.Hα-helixtrans-68.3-44.1176.9-60.6-172.521.800111.1E151 A152 A157 Y158E151-Q154 PolarHBondContact O-N 3.49Å; A152-Q154 PolarHBondContact O-N 3.18Å; Q154-A157 PolarHBondContact O-N 2.94Å; Q154-Y158 PolarHBondContact O-N 2.9Å
155L98.1Very high98.3Very high33 Ų3366.4 Ų66.417%0.17334%0.34CS..Hα-helixtrans-64.3-43.2177.5-68.4177.2000111.5N113 L125 W132 E151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.21Å; N113-L155 VanDerWaalsContact ND2-CD2 3.34Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.33Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.4Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å; E151-L155 WeakPolarHBondContact O-CG 3.13Å; E151-L155 PolarHBondContact O-N 3.5Å; E151-L155 VanDerWaalsContact O-N 3.11Å; A152-L155 PolarHBondContact O-N 2.9Å; L155-A157 PolarHBondContact O-N 2.78Å; L155-Y158 PolarHBondContact O-N 3.04Å; L155-L159 WeakPolarHBondContact O-CB 3.04Å; L155-L159 WeakPolarHBondContact O-CG 3.21Å; L155-L159 PolarHBondContact O-N 3.34Å
156R98.5Very high98.3Very high101 Ų10163.9 Ų63.938%0.38133%0.327SS..Hα-helixtrans-58.2-48.5174.4-178.7-180174.1163.812.3111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CG 4.35Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 2.94Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.18Å; R156-L159 PolarHBondContact O-N 3.14Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.2Å; R156-E160 IonicContact CZ-OE1 3.71Å; R156-E160 IonicContact CZ-OE2 3.46Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 2.7Å; R156-E160 PolarHBondContact NE-OE1 2.05Å; R156-E160 IonicContact NE-OE2 3.4Å; R156-E160 PolarHBondContact NE-OE2 3.04Å; R156-E160 IonicContact NH2-OE1 2.99Å; R156-E160 PolarHBondContact NH2-OE1 3.29Å; R156-E160 IonicContact NH2-OE2 3.5Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 PolarHBondContact O-N 3.06Å
157A98.5Very high98.3Very high65 Ų6561.6 Ų61.654%0.53732%0.319SS..Hα-helixtrans-58.8-39.3178.300000112.4D153 Q154 L155 G161D153-A157 WeakPolarHBondContact O-CB 3.2Å; D153-A157 PolarHBondContact O-N 3.14Å; Q154-A157 PolarHBondContact O-N 2.94Å; L155-A157 PolarHBondContact O-N 2.78Å; A157-G161 PolarHBondContact O-N 3.44Å; A157-G161 VanDerWaalsContact O-N 3.12Å
158Y98.4Very high98.3Very high60 Ų6062.4 Ų62.424%0.23532%0.317CS..Iπ-helixtrans-66.8-48.1173.6170.7-96.6000112.5Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.67Å; Y98-Y158 HydrophobicContact CE2-CE1 3.67Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å; Q154-Y158 PolarHBondContact O-N 2.9Å; L155-Y158 PolarHBondContact O-N 3.04Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.18Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.75Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.31Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 2.76Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.14Å; Y158-C163 PolarHBondContact O-N 2.85Å
159L98.7Very high98.3Very high0 Ų063.6 Ų63.60%030%0.303CS..Iπ-helixtrans-68.9-38.8-174.4-70.6170.7000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.45Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L155-L159 WeakPolarHBondContact O-CB 3.04Å; L155-L159 WeakPolarHBondContact O-CG 3.21Å; L155-L159 PolarHBondContact O-N 3.34Å; R156-L159 PolarHBondContact O-N 3.14Å; L159-V164 WeakPolarHBondContact O-CG2 3.06Å
160E98.4Very high98.3Very high91 Ų9161.2 Ų61.243%0.42528%0.283SS..Iπ-helixtrans-79.4-25176.6-69.2179.615900112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.66Å; L129-E160 HydrophobicContact CD1-CG 4.22Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.2Å; R156-E160 IonicContact CZ-OE1 3.71Å; R156-E160 IonicContact CZ-OE2 3.46Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 2.7Å; R156-E160 PolarHBondContact NE-OE1 2.05Å; R156-E160 IonicContact NE-OE2 3.4Å; R156-E160 PolarHBondContact NE-OE2 3.04Å; R156-E160 IonicContact NH2-OE1 2.99Å; R156-E160 PolarHBondContact NH2-OE1 3.29Å; R156-E160 IonicContact NH2-OE2 3.5Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 PolarHBondContact O-N 3.06Å
161G98.4Very high98.4Very high20 Ų2054 Ų5421%0.20626%0.257CS..Iπ-helixtrans-106.6-96.9-178.200000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.44Å; A157-G161 VanDerWaalsContact O-N 3.12Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.75Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 3.42Å; G161-E165 WeakPolarHBondContact O-CG 3.33Å; G161-E165 PolarHBondContact O-N 2.99Å
162L98.2Very high98.4Very high67 Ų6756.1 Ų56.135%0.35127%0.267SS..Iπ-helixtrans-54-39.9-169.8-72.4176.4000113.6Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.31Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 2.76Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-V164 PolarHBondContact O-N 2.95Å; L162-E165 PolarHBondContact O-N 2.81Å; L162-W166 WeakPolarHBondContact O-CB 3.37Å; L162-W166 PolarHBondContact O-N 3.47Å
163C98.7Very high98.4Very high0 Ų058.1 Ų58.10%028%0.277CS..Hα-helixtrans-59.4-49.2178.7-172.10000111.3M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.24Å; M4-C163 WeakPolarHBondContact CE-O 3.41Å; M4-C163 VanDerWaalsContact CE-SG 3.59Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.28Å; C100-C163 PolarHBondContact N-SG 3.48Å; C100-C163 WeakPolarHBondContact SG-CB 3.49Å; C100-C163 PolarHBondContact SG-O 2.8Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.42Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.14Å; Y158-C163 PolarHBondContact O-N 2.85Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.29Å; C163-L167 PolarHBondContact O-N 2.97Å
164V98.8Very high98.4Very high8 Ų855.1 Ų55.15%0.04826%0.261CS..Hα-helixtrans-67-41.7-180173.20000111.1C100 V102 G106 L108 L159 G161 L162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.32Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; G106-V164 WeakPolarHBondContact O-CG1 3.3Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.8Å; L108-V164 HydrophobicContact CG-CG2 4.49Å; L159-V164 WeakPolarHBondContact O-CG2 3.06Å; G161-V164 PolarHBondContact O-N 3.42Å; L162-V164 PolarHBondContact O-N 2.95Å; V164-L167 PolarHBondContact O-N 2.71Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 2.9Å
165E98.6Very high98.4Very high121 Ų12154 Ų5457%0.56526%0.255SS*.Hα-helixtrans-60.8-48.2177.9-71.1175.2-178.600111.9G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.33Å; G161-E165 PolarHBondContact O-N 2.99Å; L162-E165 PolarHBondContact O-N 2.81Å; E165-R168 PolarHBondContact O-N 2.88Å; E165-R169 PolarHBondContact O-N 3.24Å
166W98.6Very high98.3Very high62 Ų6260 Ų6024%0.23528%0.282CS..Hα-helixtrans-67.3-41.6178-82.2107.3000112.3M4 Y58 L162 R168 R169 H170M4-W166 HydrophobicContact CE-CB 4.03Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CZ2 4.16Å; Y58-W166 HydrophobicContact CD2-CZ3 4Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CZ2 4.4Å; Y58-W166 AromaticContact CE2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CZ3 3.93Å; L162-W166 WeakPolarHBondContact O-CB 3.37Å; L162-W166 PolarHBondContact O-N 3.47Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.94Å; W166-R169 PolarHBondContact O-N 2.96Å; W166-H170 AromaticContact CE3-CE1 3.52Å; W166-H170 AromaticContact CE3-NE2 3.92Å; W166-H170 PolarHBondContact O-CD2 2.6Å; W166-H170 PolarHBondContact O-N 3.21Å
167L98.8Very high98.1Very high0 Ų057.3 Ų57.30%028%0.276CS..Hα-helixtrans-58.3-45.7175.1174.352.9000111.1H2 M4 V27 V102 C163 V164 R169 H170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; M4-L167 HydrophobicContact CB-CB 4.01Å; M4-L167 HydrophobicContact CB-CD1 3.99Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.2Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.22Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.29Å; C163-L167 PolarHBondContact O-N 2.97Å; V164-L167 PolarHBondContact O-N 2.71Å; L167-R169 PolarHBondContact O-N 3.39Å; L167-H170 PolarHBondContact O-N 3.19Å; L167-L171 HydrophobicContact CD1-CD1 3.94Å; L167-L171 HydrophobicContact CD1-CD2 4.42Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.32Å; L167-L171 PolarHBondContact O-N 3.32Å
168R98.5Very high98Very high115 Ų11554.4 Ų54.443%0.43425%0.252SS..Hα-helixtrans-60.4-43.6175.9-72.5173.5-178-173.82.7112.3G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 3.43Å; G106-R168 PolarHBondContact O-NH2 2.88Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 2.9Å; E165-R168 PolarHBondContact O-N 2.88Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.94Å; R168-L171 PolarHBondContact O-N 2.77Å; R168-E172 PolarHBondContact O-N 3.05Å
169R98.4Very high98Very high114 Ų11456.7 Ų56.743%0.4326%0.264SS..Hα-helixtrans-60.3-45.7175.7177177.2172.793.9-5.8111.3E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.75Å; E54-R169 IonicContact OE1-NE 3.73Å; E54-R169 PolarHBondContact OE1-NE 2.67Å; E54-R169 IonicContact OE1-NH2 3.18Å; E54-R169 PolarHBondContact OE1-NH2 2.98Å; E54-R169 IonicContact OE2-CZ 3.02Å; E54-R169 IonicContact OE2-NE 3.92Å; E54-R169 PolarHBondContact OE2-NE 3.38Å; E54-R169 IonicContact OE2-NH2 3.72Å; E54-R169 PolarHBondContact OE2-NH2 3.01Å; E165-R169 PolarHBondContact O-N 3.24Å; W166-R169 PolarHBondContact O-N 2.96Å; L167-R169 PolarHBondContact O-N 3.39Å; R169-E172 PolarHBondContact O-N 3.43Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 3.4Å; R169-N173 PolarHBondContact O-ND2 2.97Å; R169-N173 PolarHBondContact O-OD1 2.87Å
170H98.5Very high97.9Very high0 Ų062.1 Ų62.10%029%0.285CS..Hα-helixtrans-63.9-40.2178.2-64.5-23.8000112.1V27 F32 W50 I51 W166 L167 E172 N173 G174 L178V27-H170 HydrophobicContact CG2-CB 4.11Å; F32-H170 AromaticContact CE2-NE2 3.82Å; W50-H170 HydrophobicContact CE3-CB 4.27Å; W50-H170 HydrophobicContact CH2-CB 3.96Å; W50-H170 HydrophobicContact CZ3-CB 3.6Å; W50-H170 AromaticContact CZ3-CG 3.48Å; W50-H170 VanDerWaalsContact CZ3-CG 3.48Å; W50-H170 AromaticContact CZ3-ND1 3.59Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.35Å; W166-H170 AromaticContact CE3-CE1 3.52Å; W166-H170 AromaticContact CE3-NE2 3.92Å; W166-H170 PolarHBondContact O-CD2 2.6Å; W166-H170 PolarHBondContact O-N 3.21Å; L167-H170 PolarHBondContact O-N 3.19Å; H170-E172 VanDerWaalsContact C-N 3.35Å; H170-E172 PolarHBondContact O-N 3.44Å; H170-N173 PolarHBondContact O-N 3.23Å; H170-G174 WeakPolarHBondContact O-CA 3.4Å; H170-G174 PolarHBondContact O-N 3.38Å; H170-L178 WeakPolarHBondContact O-CD1 3.22Å
171L98.5Very high97.9Very high17 Ų1759.3 Ų59.39%0.08928%0.277CS..Hα-helixtrans-63.2-37.6175.7-71.2169.8000112.9H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.75Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; L167-L171 HydrophobicContact CD1-CD1 3.94Å; L167-L171 HydrophobicContact CD1-CD2 4.42Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.32Å; L167-L171 PolarHBondContact O-N 3.32Å; R168-L171 PolarHBondContact O-N 2.77Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.38Å; L171-K175 WeakPolarHBondContact O-CB 3.46Å; L171-K175 PolarHBondContact O-N 3.38Å; L171-K175 VanDerWaalsContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; L171-Q179 HydrophobicContact CD2-CG 4.5Å; L171-Q179 PolarHBondContact O-NE2 3.32Å
172E98.3Very high97.9Very high106 Ų10660 Ų6050%0.49528%0.276SS..Hα-helixtrans-70.4-48.5174.4-179.255.4-142.900111.1R168 R169 H170 G174 K175R168-E172 PolarHBondContact O-N 3.05Å; R169-E172 PolarHBondContact O-N 3.43Å; H170-E172 VanDerWaalsContact C-N 3.35Å; H170-E172 PolarHBondContact O-N 3.44Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.87Å; E172-K175 WeakPolarHBondContact O-CG 3.38Å; E172-K175 PolarHBondContact O-N 2.87Å; E172-K175 IonicContact OE1-NZ 3.65Å; E172-K175 PolarHBondContact OE1-NZ 3.05Å
173N98.1Very high97.9Very high49 Ų4959.8 Ų59.826%0.26228%0.279SS..Hα-helixtrans-60.2-39.4-180-72.9-7.6000112.6W50 Q53 E54 R169 H170W50-N173 HydrophobicContact CB-CB 4.43Å; Q53-N173 PolarHBondContact NE2-ND2 3.36Å; Q53-N173 PolarHBondContact NE2-OD1 2.86Å; E54-N173 PolarHBondContact OE1-ND2 2.98Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 3.4Å; R169-N173 PolarHBondContact O-ND2 2.97Å; R169-N173 PolarHBondContact O-OD1 2.87Å; H170-N173 PolarHBondContact O-N 3.23Å
174G97.9Very high97.9Very high3 Ų360.2 Ų60.23%0.03128%0.282CS..THydrogen-bonded Turntrans-101.713.9-176.400000114.5H170 E172 E176 T177 L178H170-G174 WeakPolarHBondContact O-CA 3.4Å; H170-G174 PolarHBondContact O-N 3.38Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.87Å; G174-E176 VanDerWaalsContact C-N 3.25Å; G174-E176 PolarHBondContact O-N 3.47Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 CarbonylContact O-C 3.55Å; G174-T177 WeakPolarHBondContact O-CA 3.48Å; G174-T177 PolarHBondContact O-N 3.24Å; G174-T177 PolarHBondContact O-OG1 3.42Å; G174-L178 PolarHBondContact O-N 3.04Å
175K97.1Very high97.9Very high103 Ų10367.3 Ų67.345%0.44831%0.312SS..Hα-helixtrans-51.7-36.6-168.666.1-173.7170-161.80115.5L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.38Å; L171-K175 WeakPolarHBondContact O-CB 3.46Å; L171-K175 PolarHBondContact O-N 3.38Å; L171-K175 VanDerWaalsContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CG 3.38Å; E172-K175 PolarHBondContact O-N 2.87Å; E172-K175 IonicContact OE1-NZ 3.65Å; E172-K175 PolarHBondContact OE1-NZ 3.05Å; K175-T177 PolarHBondContact O-N 3.37Å; K175-T177 VanDerWaalsContact O-N 3.16Å; K175-Q179 PolarHBondContact O-N 3.17Å
176E95.8Very high97.9Very high159 Ų15963.2 Ų63.274%0.74330%0.295SS*.Hα-helixtrans-62.6-23.5179.5-62.4-174.4169.100113G174 R180G174-E176 VanDerWaalsContact C-N 3.25Å; G174-E176 PolarHBondContact O-N 3.47Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 PolarHBondContact O-NH1 3Å
177T95.6Very high97.9Very high43 Ų4364 Ų6426%0.26430%0.302SS..Hα-helixtrans-108.2-64.7178.855.70000110.5G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.55Å; G174-T177 WeakPolarHBondContact O-CA 3.48Å; G174-T177 PolarHBondContact O-N 3.24Å; G174-T177 PolarHBondContact O-OG1 3.42Å; K175-T177 PolarHBondContact O-N 3.37Å; K175-T177 VanDerWaalsContact O-N 3.16Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 2.88Å; T177-R180 WeakPolarHBondContact O-CB 3.37Å; T177-R180 PolarHBondContact O-N 3.25Å; T177-R238 VanDerWaalsContact CB-NH1 3.3Å; T177-R238 PolarHBondContact O-NH1 2.92Å; T177-R238 PolarHBondContact O-NH2 3.07Å
178L97Very high97.9Very high4 Ų465.1 Ų65.12%0.02131%0.308CS..Hα-helixtrans-63.3-29.3-168.5-62.6174.4000114.2V27 T30 W50 H170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.18Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.09Å; T30-L178 HydrophobicContact CG2-CD2 4.09Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CG 4.44Å; H170-L178 WeakPolarHBondContact O-CD1 3.22Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; G174-L178 PolarHBondContact O-N 3.04Å
179Q96.7Very high97.9Very high108 Ų10861.2 Ų61.251%0.50530%0.297SS..THydrogen-bonded Turntrans-9810.9178.5-57.9-176.438.500112.7L171 K175 T177L171-Q179 HydrophobicContact CD2-CG 4.5Å; L171-Q179 PolarHBondContact O-NE2 3.32Å; K175-Q179 PolarHBondContact O-N 3.17Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 2.88Å
180R97.4Very high97.9Very high114 Ų11458 Ų5843%0.4329%0.287SS..  trans-108.3120.3178.1-169-176.277.7-141.75.4110.2E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 3Å; T177-R180 WeakPolarHBondContact O-CB 3.37Å; T177-R180 PolarHBondContact O-N 3.25Å; R180-D182 IonicContact CZ-OD1 3.87Å; R180-D182 IonicContact CZ-OD2 3.61Å; R180-D182 IonicContact NE-OD1 2.8Å; R180-D182 PolarHBondContact NE-OD1 2.89Å; R180-D182 IonicContact NE-OD2 2.68Å; R180-D182 IonicContact NH2-OD1 2.92Å; R180-D182 PolarHBondContact NH2-OD1 2.84Å; R180-D182 IonicContact NH2-OD2 2.86Å; R180-D182 PolarHBondContact NH2-OD2 3.38Å; R180-Y208 WeakPolarHBondContact O-CD1 3.19Å
181A98.3Very high97.9Very high32 Ų3261.9 Ų61.926%0.26431%0.305SS..  trans-87.7126.1166.300000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.53Å; A181-Y208 VanDerWaalsContact CA-O 3.27Å; A181-Y208 WeakPolarHBondContact CA-O 3.2Å; A181-E263 HydrophobicContact CB-CG 3.93Å; A181-E263 WeakPolarHBondContact CB-OE1 3.12Å
182D98.5Very high97.7Very high34 Ų3465.9 Ų65.918%0.18233%0.332CS..BIsolated β-bridgetrans-97.2115.5174.4-67.9-35.1000107.6R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.87Å; R180-D182 IonicContact CZ-OD2 3.61Å; R180-D182 IonicContact NE-OD1 2.8Å; R180-D182 PolarHBondContact NE-OD1 2.89Å; R180-D182 IonicContact NE-OD2 2.68Å; R180-D182 IonicContact NH2-OD1 2.92Å; R180-D182 PolarHBondContact NH2-OD1 2.84Å; R180-D182 IonicContact NH2-OD2 2.86Å; R180-D182 PolarHBondContact NH2-OD2 3.38Å; D182-F207 CarbonylContact O-C 3.56Å; D182-F207 WeakPolarHBondContact O-CA 3.34Å; D182-F207 WeakPolarHBondContact O-CB 3.25Å; D182-Y208 PolarHBondContact N-O 2.95Å; D182-Y208 PolarHBondContact O-N 3.05Å; D182-H262 PolarHBondContact O-CE1 2.84Å
183P98.6Very high97.5Very high64 Ų6465.3 Ų65.342%0.41634%0.335SS..  trans-70.7149.5-176.326-33000112.5K185 L265P183-K185 PolarHBondContact O-N 2.88Å; P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.43Å
184P98.8Very high97.4Very high9 Ų965.5 Ų65.56%0.05834%0.34CS..  trans-67.1133.6179.228.3-35.4000111.8T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-T186 PolarHBondContact O-N 3.26Å; P184-A204 HydrophobicContact CB-CB 3.84Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.95Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 3.98Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; P184-V260 HydrophobicContact CG-CG1 3.94Å; P184-H262 HydrophobicContact CG-CB 4.04Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.47Å; P184-L265 HydrophobicContact CG-CG 4.26Å
185K98.8Very high97.1Very high157 Ų15772.6 Ų72.668%0.68338%0.378SS*.EExtended strand (participates in β ladder)trans-78.8114.8162.5-63.7173.7-173.5169.90107.8P183 L205P183-K185 PolarHBondContact O-N 2.88Å; K185-L205 PolarHBondContact N-O 3.29Å; K185-L205 PolarHBondContact O-N 2.88Å
186T98.8Very high97Very high35 Ų3574.5 Ų74.522%0.21539%0.388CS..EExtended strand (participates in β ladder)trans-114.2142.8-171.551.70000112.1P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-T186 PolarHBondContact O-N 3.26Å; T186-W203 WeakPolarHBondContact CA-O 3.49Å; T186-A204 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.34Å; T186-L269 WeakPolarHBondContact OG1-CD1 3.33Å
187H98.6Very high97Very high79 Ų7971.2 Ų71.237%0.36637%0.372SS..EExtended strand (participates in β ladder)trans-158.9159.1172.263.9-75.7000110.2W203H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 2.9Å; H187-W203 AromaticContact CE1-CD1 3.92Å; H187-W203 AromaticContact CE1-CG 3.7Å; H187-W203 PolarHBondContact N-O 2.9Å; H187-W203 AromaticContact NE2-CD1 3.51Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 PolarHBondContact O-N 2.86Å
188V98.8Very high97.1Very high22 Ų2269.2 Ų69.213%0.13336%0.36CS..EExtended strand (participates in β ladder)trans-109.9133.7175-178.80000109L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.43Å; V188-L200 HydrophobicContact CG1-CD2 4.43Å; V188-R201 CarbonylContact C-O 3.54Å; V188-R201 WeakPolarHBondContact CA-O 3.28Å; V188-C202 HydrophobicContact CG2-CB 4.48Å; V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.25Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; V188-L271 HydrophobicContact CG2-CB 3.84Å; V188-W273 HydrophobicContact CG1-CB 3.89Å
189T98.6Very high97.2Very high33 Ų3370 Ų7020%0.20237%0.366CS..EExtended strand (participates in β ladder)trans-111.2146.917450.70000109.6H191 L200 R201 W203T189-H191 PolarHBondContact OG1-NE2 2.81Å; T189-L200 WeakPolarHBondContact O-CA 2.92Å; T189-R201 PolarHBondContact N-O 3.29Å; T189-R201 PolarHBondContact O-N 2.81Å; T189-R201 WeakPolarHBondContact OG1-CB 3.14Å; T189-R201 PolarHBondContact OG1-O 3.05Å; T189-R201 VanDerWaalsContact OG1-O 3.13Å; T189-W203 PolarHBondContact OG1-NE1 3.01Å
190H98.1Very high97.3Very high47 Ų4764.9 Ų64.922%0.21834%0.342CS..EExtended strand (participates in β ladder)trans-121.8127.1-179.2170.4-92.2000109.6A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.49Å; H190-T199 WeakPolarHBondContact CA-O 3.4Å; H190-L200 HydrophobicContact CB-CD2 4.05Å; H190-E253 IonicContact NE2-OE1 3.93Å; H190-W273 HydrophobicContact CB-CD2 3.85Å; H190-W273 VanDerWaalsContact CB-CE2 3.44Å; H190-W273 HydrophobicContact CB-CG 3.95Å; H190-W273 HydrophobicContact CB-CZ2 3.97Å; H190-W273 VanDerWaalsContact CB-NE1 3.29Å; H190-W273 AromaticContact CG-CE2 3.7Å; H190-W273 AromaticContact CG-CZ2 3.78Å; H190-W273 AromaticContact ND1-CZ2 3.83Å
191H97.1Very high97.3Very high82 Ų8262 Ų6238%0.3833%0.33SS..EExtended strand (participates in β ladder)trans-129.6105.4-178.7-58.2-70.7000109.7T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 2.81Å; H191-V193 PolarHBondContact O-N 3.1Å; H191-A198 CarbonylContact O-C 3.55Å; H191-A198 WeakPolarHBondContact O-CA 3.26Å; H191-T199 PolarHBondContact N-O 2.81Å; H191-T199 PolarHBondContact O-N 3Å; H191-R201 PolarHBondContact CD2-NH1 3.12Å; H191-R201 VanDerWaalsContact CD2-NH1 3.34Å; H191-R201 PolarHBondContact NE2-NH1 3.29Å; H191-R201 VanDerWaalsContact NE2-NH1 3.17Å
192P95.9Very high97.4Very high100 Ų10060.4 Ų60.465%0.64932%0.318SS*.EExtended strand (participates in β ladder)trans-56.9131.1172.4-2232.2000110.7
193V94.2Very high97.4Very high95 Ų9561.1 Ų61.158%0.57632%0.318SS*.  trans-105.2-40.4176.2-1790000110H191 E197 T199H191-V193 PolarHBondContact O-N 3.1Å; V193-E197 PolarHBondContact N-O 2.88Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.43Å
194S94.6Very high97.4Very high52 Ų5258 Ų5836%0.36430%0.298SS..SBendtrans-147.7-179175.172.30000110.5H196 E197S194-H196 PolarHBondContact O-N 3.43Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 3.18Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 3.16Å; S194-E197 VanDerWaalsContact O-O 3.11Å; S194-E197 PolarHBondContact OG-N 3.16Å
195D92.2Very high97.4Very high152 Ų15260.2 Ų60.281%0.81331%0.309SS*.SBendtrans-65.1-10.3172.4-65.6-19.4000113.4
196H94.8Very high97.4Very high143 Ų14353.9 Ų53.966%0.66229%0.288SS*.SBendtrans-116.3-15.2-175.6-56-43.4000113.4S194 P249 S250S194-H196 PolarHBondContact O-N 3.43Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 3.18Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.58Å; H196-P249 WeakPolarHBondContact O-CA 3.33Å; H196-S250 VanDerWaalsContact C-OG 3.23Å; H196-S250 PolarHBondContact O-N 3.09Å
197E96.3Very high97.4Very high90 Ų9052.2 Ų52.242%0.42128%0.278SS..EExtended strand (participates in β ladder)trans-144.5145.6-170.1-66.5-179.3158.800112.5V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 2.88Å; S194-E197 PolarHBondContact N-O 3.16Å; S194-E197 VanDerWaalsContact O-O 3.11Å; S194-E197 PolarHBondContact OG-N 3.16Å; E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.2Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.41Å; E197-S250 PolarHBondContact N-OG 3.36Å
198A97.6Very high97.4Very high1 Ų148.7 Ų48.71%0.00826%0.261CS..EExtended strand (participates in β ladder)trans-134.5154.6170.500000111H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.49Å; H191-A198 CarbonylContact O-C 3.55Å; H191-A198 WeakPolarHBondContact O-CA 3.26Å; A198-V247 WeakPolarHBondContact O-CA 3.34Å; A198-V248 PolarHBondContact N-O 2.85Å; A198-V248 PolarHBondContact O-N 3.38Å
199T98.4Very high97.4Very high22 Ų2248.4 Ų48.414%0.13526%0.26CS..EExtended strand (participates in β ladder)trans-92.9123.2169.3-55.10000109.6H190 H191 V193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.4Å; H191-T199 PolarHBondContact N-O 2.81Å; H191-T199 PolarHBondContact O-N 3Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.43Å; T199-A245 HydrophobicContact CG2-CB 3.9Å; T199-V246 WeakPolarHBondContact CA-O 3.11Å
200L98.8Very high97.4Very high0 Ų047.7 Ų47.70%026%0.258CS..EExtended strand (participates in β ladder)trans-93.8123.6163.4-63-176000108.8V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.43Å; V188-L200 HydrophobicContact CG1-CD2 4.43Å; T189-L200 WeakPolarHBondContact O-CA 2.92Å; H190-L200 HydrophobicContact CB-CD2 4.05Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.01Å; L200-W216 HydrophobicContact CD1-CZ3 4.16Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; L200-A245 CarbonylContact O-C 3.48Å; L200-A245 WeakPolarHBondContact O-CA 3.5Å; L200-V246 HydrophobicContact CB-CG2 4.19Å; L200-V246 PolarHBondContact N-O 3.45Å; L200-V246 PolarHBondContact O-N 3.33Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.11Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.33Å; L200-Y256 HydrophobicContact CD1-CG 4.48Å; L200-W273 HydrophobicContact CD2-CB 3.88Å; L200-W273 HydrophobicContact CD2-CG 4.14Å
201R98.8Very high97.4Very high52 Ų5252.4 Ų52.420%0.19628%0.28CS..EExtended strand (participates in β ladder)trans-120.4118176.4-179.2-177.8-62113.3-0.2110.4V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.54Å; V188-R201 WeakPolarHBondContact CA-O 3.28Å; T189-R201 PolarHBondContact N-O 3.29Å; T189-R201 PolarHBondContact O-N 2.81Å; T189-R201 WeakPolarHBondContact OG1-CB 3.14Å; T189-R201 PolarHBondContact OG1-O 3.05Å; T189-R201 VanDerWaalsContact OG1-O 3.13Å; H191-R201 PolarHBondContact CD2-NH1 3.12Å; H191-R201 VanDerWaalsContact CD2-NH1 3.34Å; H191-R201 PolarHBondContact NE2-NH1 3.29Å; H191-R201 VanDerWaalsContact NE2-NH1 3.17Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A245 HydrophobicContact CB-CB 4.02Å; R201-A245 HydrophobicContact CG-CB 4.17Å
202C98.8Very high97.5Very high0 Ų049.1 Ų49.10%027%0.265CS..EExtended strand (participates in β ladder)trans-91.1123.3175-173.10000109.8V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.48Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; C202-W243 CarbonylContact O-C 3.57Å; C202-W243 WeakPolarHBondContact O-CA 3.41Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.39Å; C202-A244 PolarHBondContact N-O 3.24Å; C202-A244 PolarHBondContact O-N 2.89Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.42Å; C202-C258 WeakPolarHBondContact SG-CB 3.19Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.38Å
203W98.8Very high97.6Very high48 Ų4847 Ų4718%0.18225%0.25CS..EExtended strand (participates in β ladder)trans-104.9142.3-179.7-7191.4000110.9T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.49Å; H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 2.9Å; H187-W203 AromaticContact CE1-CD1 3.92Å; H187-W203 AromaticContact CE1-CG 3.7Å; H187-W203 PolarHBondContact N-O 2.9Å; H187-W203 AromaticContact NE2-CD1 3.51Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 PolarHBondContact O-N 2.86Å; T189-W203 PolarHBondContact OG1-NE1 3.01Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; W203-L205 HydrophobicContact CE3-CD2 3.88Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; W203-W243 HydrophobicContact CD2-CB 3.95Å; W203-W243 HydrophobicContact CE3-CB 3.87Å; W203-W243 AromaticContact CE3-CD1 3.94Å; W203-W243 HydrophobicContact CE3-CG 4.24Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.57Å; W203-W243 HydrophobicContact CH2-CG 4.24Å; W203-W243 HydrophobicContact CZ2-CG 4.49Å; W203-W243 HydrophobicContact CZ3-CB 4.25Å; W203-W243 AromaticContact CZ3-CD1 3.42Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.42Å; W203-W243 HydrophobicContact CZ3-CG 4.11Å
204A98.9Very high97.8Very high0 Ų042.9 Ų42.90%023%0.225CC..EExtended strand (participates in β ladder)trans-124.8123.6161.600000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.84Å; T186-A204 HydrophobicContact CG2-CB 4.32Å; A204-F207 HydrophobicContact CB-CD1 4.04Å; A204-F207 HydrophobicContact CB-CE1 3.82Å; A204-F207 WeakPolarHBondContact O-CE1 3.38Å; A204-I212 HydrophobicContact CB-CD1 3.58Å; A204-L214 HydrophobicContact CB-CD1 4.01Å; A204-L214 HydrophobicContact CB-CD2 4.05Å; A204-L214 HydrophobicContact CB-CG 4.48Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 2.94Å; A204-K242 PolarHBondContact N-O 3.39Å; A204-K242 PolarHBondContact O-N 2.96Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98Very high55 Ų5542.3 Ų42.329%0.28822%0.219SC..EExtended strand (participates in β ladder)trans-130.9148.8-175.6-59.1176.8000111K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.29Å; K185-L205 PolarHBondContact O-N 2.88Å; W203-L205 HydrophobicContact CE3-CD2 3.88Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.31Å; L205-Q241 HydrophobicContact CD2-CB 3.55Å
206G98.6Very high98.3Very high24 Ų2435.1 Ų35.125%0.24718%0.181CC..EExtended strand (participates in β ladder)trans7127.3167.800000113.9T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.46Å; G206-F240 PolarHBondContact N-O 3Å
207F98.8Very high98.5Very high0 Ų030.3 Ų30.30%016%0.158CC..EExtended strand (participates in β ladder)trans-99152.9-179.360.3-88.3000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.56Å; D182-F207 WeakPolarHBondContact O-CA 3.34Å; D182-F207 WeakPolarHBondContact O-CB 3.25Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.95Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.04Å; A204-F207 HydrophobicContact CB-CE1 3.82Å; A204-F207 WeakPolarHBondContact O-CE1 3.38Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.31Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.37Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.26Å; F207-I212 HydrophobicContact CD2-CD1 3.96Å; F207-I212 HydrophobicContact CD2-CG2 4.49Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.46Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.92Å; F207-I212 HydrophobicContact CE2-CG1 4.44Å; F207-I212 HydrophobicContact CE2-CG2 3.55Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.16Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.93Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.26Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.45Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 2.85Å; F207-F240 PolarHBondContact O-N 3.36Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.09Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.79Å
208Y98.6Very high98.6Very high4 Ų429.4 Ų29.42%0.01615%0.151CC..BIsolated β-bridgetrans-148.5137171.4177.3-82.3000108D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.81Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.15Å; T30-Y208 PolarHBondContact OG1-OH 2.7Å; R180-Y208 WeakPolarHBondContact O-CD1 3.19Å; A181-Y208 CarbonylContact C-O 3.53Å; A181-Y208 VanDerWaalsContact CA-O 3.27Å; A181-Y208 WeakPolarHBondContact CA-O 3.2Å; D182-Y208 PolarHBondContact N-O 2.95Å; D182-Y208 PolarHBondContact O-N 3.05Å; Y208-R238 HydrophobicContact CD2-CG 3.85Å; Y208-R238 HydrophobicContact CE2-CG 4.02Å; Y208-F240 HydrophobicContact CD2-CE2 4.08Å; Y208-H262 PolarHBondContact O-CE1 3.15Å; Y208-H262 PolarHBondContact O-NE2 2.86Å
209P98.5Very high98.6Very high17 Ų1734 Ų3411%0.1118%0.176CC..SBendcis-71.5-177.20.630.2-37.4000113.4D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.5Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.37Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.4Å; P209-H262 PolarHBondContact O-NE2 3.1Å; P209-E263 VanDerWaalsContact CD-CD 3.45Å; P209-E263 WeakPolarHBondContact CD-OE1 3.37Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 VanDerWaalsContact CG-OE1 3.24Å; P209-E263 WeakPolarHBondContact CG-OE1 3.42Å
210A98.5Very high98.4Very high18 Ų1835.1 Ų35.115%0.14919%0.192CC..SBendtrans-71.4-23.6-17600000113.9D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.42Å; D29-A210 PolarHBondContact OD2-N 2.81Å; A210-I212 PolarHBondContact O-N 3Å; A210-T232 HydrophobicContact CB-CG2 4.27Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.84Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.5Very high98.3Very high146 Ų14642 Ų4268%0.68222%0.224SC*.  trans-66.6118.4-178.8-173.459.6-15100110.7P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.4Å; E211-H262 PolarHBondContact O-CD2 3.29Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å
212I98.7Very high98.3Very high12 Ų1243.9 Ų43.96%0.06224%0.238CC..  trans-154.1143.6-178.5-165.7168.1000109.9P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.98Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; A204-I212 HydrophobicContact CB-CD1 3.58Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.26Å; F207-I212 HydrophobicContact CD2-CD1 3.96Å; F207-I212 HydrophobicContact CD2-CG2 4.49Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.46Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.92Å; F207-I212 HydrophobicContact CE2-CG1 4.44Å; F207-I212 HydrophobicContact CE2-CG2 3.55Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.16Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; A210-I212 PolarHBondContact O-N 3Å; I212-L214 HydrophobicContact CB-CD1 4.47Å; I212-L214 HydrophobicContact CD1-CD1 3.84Å; I212-L214 HydrophobicContact CG1-CD1 3.81Å; I212-L214 HydrophobicContact CG2-CD1 3.89Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; I212-V260 HydrophobicContact CD1-CG1 4.03Å; I212-V260 HydrophobicContact CG1-CG1 4.29Å; I212-Q261 WeakPolarHBondContact CG1-O 3.35Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.2Å
213T98.6Very high98.2Very high57 Ų5745.2 Ų45.235%0.3524%0.244SC..EExtended strand (participates in β ladder)trans-111.9124.5172.8-55.80000109.4T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.01Å; T213-V260 WeakPolarHBondContact O-CA 3.5Å; T213-Q261 PolarHBondContact N-O 3.2Å; T213-Q261 PolarHBondContact O-N 3.07Å
214L98.6Very high98Very high7 Ų748 Ų484%0.03727%0.267CS..EExtended strand (participates in β ladder)trans-120.6122.8168.8-76.391000108.8A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.01Å; A204-L214 HydrophobicContact CB-CD2 4.05Å; A204-L214 HydrophobicContact CB-CG 4.48Å; I212-L214 HydrophobicContact CB-CD1 4.47Å; I212-L214 HydrophobicContact CD1-CD1 3.84Å; I212-L214 HydrophobicContact CG1-CD1 3.81Å; I212-L214 HydrophobicContact CG2-CD1 3.89Å; L214-L229 HydrophobicContact CB-CD1 4.37Å; L214-K242 HydrophobicContact CD1-CB 4.06Å; L214-K242 HydrophobicContact CD1-CD 3.73Å; L214-K242 HydrophobicContact CD1-CG 4.08Å; L214-A244 HydrophobicContact CB-CB 4.01Å; L214-A244 HydrophobicContact CD2-CB 4.46Å; L214-H259 WeakPolarHBondContact CA-O 3.21Å; L214-V260 HydrophobicContact CG-CG2 4.31Å
215T98.6Very high97.8Very high40 Ų4057.1 Ų57.125%0.24531%0.309CS..EExtended strand (participates in β ladder)trans-132.1147.2176.257.20000111.1T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.01Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.46Å; T215-H259 PolarHBondContact N-O 2.85Å; T215-H259 PolarHBondContact O-N 3.44Å
216W98.7Very high97.7Very high2 Ų259.9 Ų59.91%0.00832%0.324CS..EExtended strand (participates in β ladder)trans-101.3138.3167.6-82.7104.3000109.9V188 L200 C202 Q223 A244 V246 C258V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.25Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.01Å; L200-W216 HydrophobicContact CD1-CZ3 4.16Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; W216-Q223 HydrophobicContact CB-CB 4.31Å; W216-Q223 PolarHBondContact O-N 3.08Å; W216-A244 PolarHBondContact NE1-O 3.09Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.67Å; W216-V246 HydrophobicContact CE3-CG2 4.09Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.12Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.02Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å
217Q98.6Very high97.6Very high41 Ų4160 Ų6019%0.19232%0.32CS..EExtended strand (participates in β ladder)trans-120.9144.8170.2-73.7-177.5-7.500110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.54Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.38Å; Q217-D222 PolarHBondContact NE2-OD1 3.21Å; Q217-Y256 CarbonylContact O-C 3.5Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.5Å; Q217-T257 PolarHBondContact N-O 3.19Å; Q217-T257 PolarHBondContact O-N 3.23Å; Q217-H259 VanDerWaalsContact CD-NE2 3.25Å; Q217-H259 PolarHBondContact OE1-NE2 3.36Å
218R98.3Very high97.6Very high71 Ų7165.5 Ų65.527%0.26835%0.346SS..EExtended strand (participates in β ladder)trans-115.6120.2167.6-175.7-171.6-175.2179.50108.1G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 2.62Å; R218-E221 PolarHBondContact N-O 2.88Å; R218-E221 PolarHBondContact O-N 3.21Å; R218-Q223 HydrophobicContact CB-CG 4.02Å; R218-E252 IonicContact CZ-OE2 3.33Å; R218-E252 IonicContact NE-OE2 3.74Å; R218-E252 IonicContact NH2-OE1 2.94Å; R218-E252 IonicContact NH2-OE2 3.56Å; R218-E252 PolarHBondContact NH2-OE2 3.48Å; R218-R255 WeakPolarHBondContact CA-O 3.46Å; R218-R255 HydrophobicContact CG-CB 4.39Å; R218-Y256 HydrophobicContact CB-CD1 4.08Å; R218-Y256 HydrophobicContact CB-CE1 3.84Å; R218-Y256 WeakPolarHBondContact CD-OH 3.4Å; R218-Y256 HydrophobicContact CG-CD1 4.46Å; R218-Y256 HydrophobicContact CG-CD2 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.05Å; R218-Y256 HydrophobicContact CG-CE2 4.04Å
219D97.2Very high97.6Very high98 Ų9869.5 Ų69.552%0.52437%0.367SS..THydrogen-bonded Turntrans51.428.2-175.3-51.5-51.5000114.2R255D219-R255 PolarHBondContact N-O 2.62Å; D219-R255 WeakPolarHBondContact OD1-CB 3.22Å; D219-R255 IonicContact OD1-NE 3.81Å; D219-R255 PolarHBondContact OD1-NE 3.16Å; D219-R255 IonicContact OD2-CZ 3.71Å; D219-R255 IonicContact OD2-NE 2.7Å; D219-R255 PolarHBondContact OD2-NE 3.27Å; D219-R255 IonicContact OD2-NH2 3.48Å; D219-R255 PolarHBondContact OD2-NH2 3.47Å
220G94.5Very high97.5Very high46 Ų4670.3 Ų70.347%0.47437%0.372SS..THydrogen-bonded Turntrans92.3-3-177.700000115.7R218R218-G220 PolarHBondContact O-N 2.62Å
221E97.6Very high97.5Very high144 Ų14477.5 Ų77.567%0.67340%0.402SS*.EExtended strand (participates in β ladder)trans-98.5129.3178.1-62.9-171.3171.500112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.54Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; R218-E221 PolarHBondContact N-O 2.88Å; R218-E221 PolarHBondContact O-N 3.21Å; E221-Q223 PolarHBondContact O-NE2 2.83Å
222D97.4Very high97.5Very high92 Ų9272.8 Ų72.849%0.49238%0.383SS..EExtended strand (participates in β ladder)trans-62.6133.1-178.7-70.8-18.9000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.38Å; Q217-D222 PolarHBondContact NE2-OD1 3.21Å
223Q97.3Very high97.5Very high28 Ų2876.8 Ų76.813%0.13140%0.398CS..  trans-101.640.1-177.1-57.9-61-73.900112.2W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.31Å; W216-Q223 PolarHBondContact O-N 3.08Å; R218-Q223 HydrophobicContact CB-CG 4.02Å; E221-Q223 PolarHBondContact O-NE2 2.83Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.69Å; Q223-D226 PolarHBondContact O-N 2.84Å; Q223-D226 VanDerWaalsContact O-N 3.15Å; Q223-T227 WeakPolarHBondContact O-CB 3.43Å; Q223-T227 PolarHBondContact O-N 2.9Å; Q223-T227 PolarHBondContact O-OG1 2.96Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; Q223-Y256 HydrophobicContact CG-CE1 4.41Å
224T94.9Very high97.5Very high107 Ų10778.5 Ų78.566%0.65641%0.41SS*.THydrogen-bonded Turntrans-58.7-35.7-169.6-530000113.9
225Q95.4Very high97.5Very high190 Ų19080.6 Ų80.689%0.88843%0.428SS*.THydrogen-bonded Turntrans-76.5-29.8-179.8-66.6-174.1-3.700113Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.69Å
226D94.8Very high97.4Very high114 Ų11482.4 Ų82.461%0.6145%0.454SS*.THydrogen-bonded Turntrans-97-1.8-176.5-55.6-58.2000112.6Q223Q223-D226 PolarHBondContact O-N 2.84Å; Q223-D226 VanDerWaalsContact O-N 3.15Å
227T97.8Very high97.3Very high25 Ų2587.4 Ų87.415%0.15348%0.482CS..  trans-90.5119.1179.6-62.20000110.6Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.43Å; Q223-T227 PolarHBondContact O-N 2.9Å; Q223-T227 PolarHBondContact O-OG1 2.96Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.84Å; T227-A244 HydrophobicContact CG2-CB 3.88Å; T227-A245 CarbonylContact C-O 3.58Å; T227-A245 WeakPolarHBondContact CA-O 3.41Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.39Å
228E98.3Very high97.1Very high117 Ų11788.3 Ų88.355%0.54748%0.483SS..EExtended strand (participates in β ladder)trans-75.7112.3162.8-172.7-175-17200108.8W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.13Å; E228-W243 HydrophobicContact CG-CH2 3.81Å; E228-W243 HydrophobicContact CG-CZ3 3.8Å; E228-W243 WeakPolarHBondContact O-CZ3 3.38Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.34Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.49Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.19Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.96Å; E228-A245 PolarHBondContact O-N 2.87Å
229L98.2Very high97.2Very high88 Ų8885.8 Ų85.846%0.46148%0.475SS..EExtended strand (participates in β ladder)trans-119.3117.6-178.6-171.568.7000110.1L214 T227 A244L214-L229 HydrophobicContact CB-CD1 4.37Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.84Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V98.1Very high97.2Very high34 Ų3482.4 Ų82.421%0.20646%0.456CS..PPolyproline II helixtrans-81.4154.4175.3-66.20000112K242 W243V230-K242 HydrophobicContact CG2-CG 4.47Å; V230-K242 WeakPolarHBondContact O-CE 3.04Å; V230-K242 PolarHBondContact O-NZ 2.66Å; V230-W243 HydrophobicContact CB-CZ2 4.39Å; V230-W243 HydrophobicContact CG1-CD2 3.99Å; V230-W243 HydrophobicContact CG1-CE3 4.38Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.43Å; V230-W243 WeakPolarHBondContact CG2-O 3.42Å; V230-W243 PolarHBondContact N-O 2.85Å
231E98.2Very high97.4Very high169 Ų16982.3 Ų82.379%0.7944%0.444SS*.PPolyproline II helixtrans-56.8146.9166.9-68.2-173.1172.500111.2R233E231-R233 PolarHBondContact O-N 3.39Å
232T98.7Very high97.5Very high46 Ų4676.5 Ų76.528%0.28242%0.416SS..PPolyproline II helixtrans-64.7129.1171.1-55.40000108.2F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.93Å; A210-T232 HydrophobicContact CB-CG2 4.27Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.87Å; T232-F240 HydrophobicContact CG2-CG 4.09Å; T232-K242 WeakPolarHBondContact OG1-CD 3.33Å; T232-K242 PolarHBondContact OG1-NZ 2.92Å
233R98.6Very high97.6Very high96 Ų9673.2 Ų73.236%0.36240%0.397SS..EExtended strand (participates in β ladder)trans-127.4144.6-175.168.3-168.7-177.6-165.30.6111.5E231 F240 Q241E231-R233 PolarHBondContact O-N 3.39Å; R233-F240 WeakPolarHBondContact O-CA 3.45Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.11Å; R233-Q241 VanDerWaalsContact NE-NE2 3.18Å; R233-Q241 WeakPolarHBondContact O-CG 3.43Å; R233-Q241 PolarHBondContact O-N 3Å
234P98.3Very high97.6Very high94 Ų9471.9 Ų71.961%0.6139%0.391SS*.EExtended strand (participates in β ladder)trans-69.6145.5179.529.2-35000111.2F240P234-F240 HydrophobicContact CB-CE1 4.34Å
235A97.9Very high97.8Very high50 Ų5067 Ų6741%0.41336%0.361SS..  trans-89.6-15.8172.700000113D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.3Å; A235-T239 WeakPolarHBondContact CB-O 3.44Å; A235-T239 WeakPolarHBondContact CB-OG1 3.37Å; A235-T239 PolarHBondContact N-O 3.32Å
236G96.4Very high97.9Very high78 Ų7858 Ų5880%0.80432%0.319SS*.SBendtrans94.2-4.4179.900000114.7
237D96.3Very high98.1Very high108 Ų10856.4 Ų56.458%0.57831%0.313SS*.SBendtrans-115.930.818065.2-3.8000112A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.3Å; D237-T239 PolarHBondContact O-N 3.25Å; D237-T239 WeakPolarHBondContact OD1-CB 3.21Å; D237-T239 PolarHBondContact OD1-N 3.07Å; D237-T239 VanDerWaalsContact OD1-N 3.1Å; D237-T239 PolarHBondContact OD1-OG1 3.5Å
238R96Very high98.1Very high60 Ų6055.2 Ų55.223%0.22631%0.306CS..SBendtrans75.6-21.2-169.4-174.3-177.9175.4-130.9-10.4115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3.31Å; T177-R238 VanDerWaalsContact CB-NH1 3.3Å; T177-R238 PolarHBondContact O-NH1 2.92Å; T177-R238 PolarHBondContact O-NH2 3.07Å; Y208-R238 HydrophobicContact CD2-CG 3.85Å; Y208-R238 HydrophobicContact CE2-CG 4.02Å
239T98.5Very high98.1Very high17 Ų1751.9 Ų51.910%0.10429%0.294CS..  trans-85.9169.5-178.275.20000113G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.46Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.26Å; A235-T239 WeakPolarHBondContact CB-O 3.44Å; A235-T239 WeakPolarHBondContact CB-OG1 3.37Å; A235-T239 PolarHBondContact N-O 3.32Å; D237-T239 PolarHBondContact O-N 3.25Å; D237-T239 WeakPolarHBondContact OD1-CB 3.21Å; D237-T239 PolarHBondContact OD1-N 3.07Å; D237-T239 VanDerWaalsContact OD1-N 3.1Å; D237-T239 PolarHBondContact OD1-OG1 3.5Å
240F98.8Very high98Very high27 Ų2750.4 Ų50.412%0.11829%0.291CS..EExtended strand (participates in β ladder)trans-119.3163.1179.7-64-87.3000111.7D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.78Å; G206-F240 PolarHBondContact N-O 3Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.45Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 2.85Å; F207-F240 PolarHBondContact O-N 3.36Å; Y208-F240 HydrophobicContact CD2-CE2 4.08Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.84Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.87Å; T232-F240 HydrophobicContact CG2-CG 4.09Å; R233-F240 WeakPolarHBondContact O-CA 3.45Å; P234-F240 HydrophobicContact CB-CE1 4.34Å
241Q98.8Very high97.9Very high45 Ų4552.1 Ų52.121%0.2132%0.315CS..EExtended strand (participates in β ladder)trans-140.1146.7173.644.9166.6-18.400110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 2.94Å; L205-Q241 HydrophobicContact CD2-CB 3.55Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.11Å; R233-Q241 VanDerWaalsContact NE-NE2 3.18Å; R233-Q241 WeakPolarHBondContact O-CG 3.43Å; R233-Q241 PolarHBondContact O-N 3Å
242K98.8Very high97.8Very high22 Ų2246.5 Ų46.510%0.09629%0.289CS..EExtended strand (participates in β ladder)trans-152.1153.9177.3-167.2177.6-175.777.90108.9A204 F207 I212 L214 V230 T232A204-K242 PolarHBondContact N-O 3.39Å; A204-K242 PolarHBondContact O-N 2.96Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.09Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; L214-K242 HydrophobicContact CD1-CB 4.06Å; L214-K242 HydrophobicContact CD1-CD 3.73Å; L214-K242 HydrophobicContact CD1-CG 4.08Å; V230-K242 HydrophobicContact CG2-CG 4.47Å; V230-K242 WeakPolarHBondContact O-CE 3.04Å; V230-K242 PolarHBondContact O-NZ 2.66Å; T232-K242 WeakPolarHBondContact OG1-CD 3.33Å; T232-K242 PolarHBondContact OG1-NZ 2.92Å
243W98.8Very high97.8Very high23 Ų2345.3 Ų45.39%0.08728%0.28CS..EExtended strand (participates in β ladder)trans-142.7155.3169.660-99.5000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.57Å; C202-W243 WeakPolarHBondContact O-CA 3.41Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.39Å; W203-W243 HydrophobicContact CD2-CB 3.95Å; W203-W243 HydrophobicContact CE3-CB 3.87Å; W203-W243 AromaticContact CE3-CD1 3.94Å; W203-W243 HydrophobicContact CE3-CG 4.24Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.57Å; W203-W243 HydrophobicContact CH2-CG 4.24Å; W203-W243 HydrophobicContact CZ2-CG 4.49Å; W203-W243 HydrophobicContact CZ3-CB 4.25Å; W203-W243 AromaticContact CZ3-CD1 3.42Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.42Å; W203-W243 HydrophobicContact CZ3-CG 4.11Å; E228-W243 HydrophobicContact CB-CZ3 4.13Å; E228-W243 HydrophobicContact CG-CH2 3.81Å; E228-W243 HydrophobicContact CG-CZ3 3.8Å; E228-W243 WeakPolarHBondContact O-CZ3 3.38Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.34Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.49Å; V230-W243 HydrophobicContact CB-CZ2 4.39Å; V230-W243 HydrophobicContact CG1-CD2 3.99Å; V230-W243 HydrophobicContact CG1-CE3 4.38Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.43Å; V230-W243 WeakPolarHBondContact CG2-O 3.42Å; V230-W243 PolarHBondContact N-O 2.85Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
244A98.8Very high97.7Very high0 Ų045.9 Ų45.90%029%0.287CS..EExtended strand (participates in β ladder)trans-127.9132.7173.700000108.5C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 3.24Å; C202-A244 PolarHBondContact O-N 2.89Å; L214-A244 HydrophobicContact CB-CB 4.01Å; L214-A244 HydrophobicContact CD2-CB 4.46Å; W216-A244 PolarHBondContact NE1-O 3.09Å; T227-A244 HydrophobicContact CG2-CB 3.88Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.19Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.6Very high97.7Very high3 Ų346.1 Ų46.13%0.02528%0.276CS..EExtended strand (participates in β ladder)trans-127.8146.3-179.600000112.4T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.9Å; L200-A245 CarbonylContact O-C 3.48Å; L200-A245 WeakPolarHBondContact O-CA 3.5Å; R201-A245 HydrophobicContact CB-CB 4.02Å; R201-A245 HydrophobicContact CG-CB 4.17Å; T227-A245 CarbonylContact C-O 3.58Å; T227-A245 WeakPolarHBondContact CA-O 3.41Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.96Å; E228-A245 PolarHBondContact O-N 2.87Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
246V98.4Very high97.8Very high3 Ų344.1 Ų44.12%0.01826%0.258CS..EExtended strand (participates in β ladder)trans-131.9144.9173.3-72.60000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.11Å; L200-V246 HydrophobicContact CB-CG2 4.19Å; L200-V246 PolarHBondContact N-O 3.45Å; L200-V246 PolarHBondContact O-N 3.33Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.67Å; W216-V246 HydrophobicContact CE3-CG2 4.09Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.39Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V246-Y256 HydrophobicContact CG2-CD1 3.99Å; V246-Y256 HydrophobicContact CG2-CE1 4.36Å
247V98.3Very high97.9Very high80 Ų8040.8 Ų40.849%0.48522%0.222SC..EExtended strand (participates in β ladder)trans-86.9128.3167.9-178.10000107.7E197 A198E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.2Å; A198-V247 WeakPolarHBondContact O-CA 3.34Å
248V97.8Very high98Very high0 Ų035.7 Ų35.70%019%0.194CC..EExtended strand (participates in β ladder)trans-126.2145.1-175.4-51.60000110.3E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.41Å; A198-V248 PolarHBondContact N-O 2.85Å; A198-V248 PolarHBondContact O-N 3.38Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.11Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å
249P97.7Very high98.1Very high47 Ų4734.5 Ų34.531%0.30519%0.192SC..EExtended strand (participates in β ladder)trans-62.7140.5170.7-20.432.4000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.58Å; H196-P249 WeakPolarHBondContact O-CA 3.33Å; P249-G251 PolarHBondContact O-N 2.92Å; P249-E252 HydrophobicContact CB-CB 4.33Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.47Å; P249-E252 WeakPolarHBondContact O-CB 3.34Å; P249-E252 PolarHBondContact O-N 2.97Å
250S95.8Very high98.1Very high57 Ų5733.7 Ų33.740%0.39919%0.187SC..THydrogen-bonded Turntrans-59.3129.3176.2-62.40000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.23Å; H196-S250 PolarHBondContact O-N 3.09Å; E197-S250 PolarHBondContact N-OG 3.36Å; S250-E253 WeakPolarHBondContact CA-OE1 3.42Å
251G95.7Very high98.1Very high69 Ų6937.5 Ų37.571%0.71121%0.205SC*.THydrogen-bonded Turntrans89.7-5.5-176.400000114.7P249 E253P249-G251 PolarHBondContact O-N 2.92Å; G251-E253 WeakPolarHBondContact CA-OE2 3.45Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.93Å; G251-E253 PolarHBondContact N-OE2 2.96Å
252E97.8Very high98.1Very high51 Ų5136 Ų3624%0.23820%0.198CC..  trans-100.84.1176-65.7-160.1-16100113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.33Å; R218-E252 IonicContact NE-OE2 3.74Å; R218-E252 IonicContact NH2-OE1 2.94Å; R218-E252 IonicContact NH2-OE2 3.56Å; R218-E252 PolarHBondContact NH2-OE2 3.48Å; P249-E252 HydrophobicContact CB-CB 4.33Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.47Å; P249-E252 WeakPolarHBondContact O-CB 3.34Å; P249-E252 PolarHBondContact O-N 2.97Å; E252-Q254 PolarHBondContact O-N 3.36Å; E252-Q254 VanDerWaalsContact O-N 3.07Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.35Å; E252-R255 PolarHBondContact O-N 2.64Å; E252-R255 IonicContact OE1-NH1 3.59Å; E252-R255 IonicContact OE2-CZ 3.55Å; E252-R255 IonicContact OE2-NE 2.62Å; E252-R255 IonicContact OE2-NH1 3.15Å; E252-R255 PolarHBondContact OE2-NH1 3.12Å; E252-Y256 HydrophobicContact CB-CE2 4.4Å; E252-Y256 WeakPolarHBondContact O-CD2 3.44Å
253E97.7Very high98.1Very high21 Ų2141.3 Ų41.310%0.09822%0.223CC..G310 helixtrans-56.5-35.3-169.8-58.281-178.500112.6H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.93Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.33Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; S250-E253 WeakPolarHBondContact CA-OE1 3.42Å; G251-E253 WeakPolarHBondContact CA-OE2 3.45Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.93Å; G251-E253 PolarHBondContact N-OE2 2.96Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 2.86Å; E253-Y256 PolarHBondContact O-N 3.41Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.65Å; E253-W273 HydrophobicContact CB-CZ3 4.17Å; E253-W273 HydrophobicContact CG-CE3 3.74Å; E253-W273 HydrophobicContact CG-CZ3 3.9Å
254Q97.6Very high98Very high108 Ų10841.2 Ų41.251%0.50523%0.229SC..G310 helixtrans-72.2-16-178.7-64.1-58.2-46.500114.3E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3.36Å; E252-Q254 VanDerWaalsContact O-N 3.07Å; Q254-Y256 PolarHBondContact O-N 2.82Å; Q254-R272 PolarHBondContact O-NE 3.43Å; Q254-R272 VanDerWaalsContact O-NE 3.13Å; Q254-W273 PolarHBondContact NE2-O 2.83Å
255R98.1Very high98Very high99 Ų9942.5 Ų42.537%0.37424%0.236SC..G310 helixtrans-73.5-18.1172-63.9174.667.6178.65.6112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.46Å; R218-R255 HydrophobicContact CG-CB 4.39Å; D219-R255 PolarHBondContact N-O 2.62Å; D219-R255 WeakPolarHBondContact OD1-CB 3.22Å; D219-R255 IonicContact OD1-NE 3.81Å; D219-R255 PolarHBondContact OD1-NE 3.16Å; D219-R255 IonicContact OD2-CZ 3.71Å; D219-R255 IonicContact OD2-NE 2.7Å; D219-R255 PolarHBondContact OD2-NE 3.27Å; D219-R255 IonicContact OD2-NH2 3.48Å; D219-R255 PolarHBondContact OD2-NH2 3.47Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.35Å; E252-R255 PolarHBondContact O-N 2.64Å; E252-R255 IonicContact OE1-NH1 3.59Å; E252-R255 IonicContact OE2-CZ 3.55Å; E252-R255 IonicContact OE2-NE 2.62Å; E252-R255 IonicContact OE2-NH1 3.15Å; E252-R255 PolarHBondContact OE2-NH1 3.12Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 2.86Å
256Y98.6Very high98Very high9 Ų948.6 Ų48.64%0.03528%0.275CS..EExtended strand (participates in β ladder)trans-96.7131.1-177.2-69.3-99.2000111.2L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.48Å; Q217-Y256 CarbonylContact O-C 3.5Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.5Å; R218-Y256 HydrophobicContact CB-CD1 4.08Å; R218-Y256 HydrophobicContact CB-CE1 3.84Å; R218-Y256 WeakPolarHBondContact CD-OH 3.4Å; R218-Y256 HydrophobicContact CG-CD1 4.46Å; R218-Y256 HydrophobicContact CG-CD2 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.05Å; R218-Y256 HydrophobicContact CG-CE2 4.04Å; Q223-Y256 HydrophobicContact CG-CE1 4.41Å; V246-Y256 HydrophobicContact CG2-CD1 3.99Å; V246-Y256 HydrophobicContact CG2-CE1 4.36Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; E252-Y256 HydrophobicContact CB-CE2 4.4Å; E252-Y256 WeakPolarHBondContact O-CD2 3.44Å; E253-Y256 PolarHBondContact O-N 3.41Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 2.82Å
257T98.6Very high97.9Very high8 Ų856.1 Ų56.15%0.04931%0.308CS..EExtended strand (participates in β ladder)trans-126.3131.2172.950.80000111.2Q217 H259 T270 L271 R272Q217-T257 PolarHBondContact N-O 3.19Å; Q217-T257 PolarHBondContact O-N 3.23Å; T257-H259 PolarHBondContact OG1-NE2 3.02Å; T257-T270 HydrophobicContact CG2-CG2 3.82Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.36Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.32Å; T257-R272 VanDerWaalsContact CG2-NH2 3.34Å
258C98.7Very high97.9Very high0 Ų056.1 Ų56.10%031%0.309CS..EExtended strand (participates in β ladder)trans-86.3132.51681760000109.8C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.42Å; C202-C258 WeakPolarHBondContact SG-CB 3.19Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.38Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.46Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.12Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.02Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å; C258-T270 CarbonylContact O-C 3.58Å; C258-T270 WeakPolarHBondContact O-CA 3.46Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.67Å; C258-L271 PolarHBondContact O-N 2.7Å
259H98.7Very high98Very high36 Ų3659 Ų5917%0.16732%0.324CS..EExtended strand (participates in β ladder)trans-112.6133.3174.7-64.3-94.9000110.5L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.21Å; T215-H259 PolarHBondContact N-O 2.85Å; T215-H259 PolarHBondContact O-N 3.44Å; Q217-H259 VanDerWaalsContact CD-NE2 3.25Å; Q217-H259 PolarHBondContact OE1-NE2 3.36Å; T257-H259 PolarHBondContact OG1-NE2 3.02Å; H259-L269 CarbonylContact C-O 3.58Å; H259-L269 VanDerWaalsContact CA-O 3.3Å; H259-L269 WeakPolarHBondContact CA-O 3.47Å; H259-T270 PolarHBondContact CE1-OG1 3.16Å; H259-T270 PolarHBondContact ND1-OG1 2.79Å; H259-T270 VanDerWaalsContact ND1-OG1 3.15Å
260V98.8Very high98Very high0 Ų060.6 Ų60.60%033%0.333CS..EExtended strand (participates in β ladder)trans-125.8124.3-177.7-172.90000110.1P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.94Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.03Å; I212-V260 HydrophobicContact CG1-CG1 4.29Å; T213-V260 WeakPolarHBondContact O-CA 3.5Å; L214-V260 HydrophobicContact CG-CG2 4.31Å; V260-L265 HydrophobicContact CG1-CD1 4.27Å; V260-P268 WeakPolarHBondContact O-CA 3.42Å; V260-L269 HydrophobicContact CB-CB 4.38Å; V260-L269 PolarHBondContact N-O 2.99Å; V260-L269 PolarHBondContact O-N 3.12Å; V260-L271 HydrophobicContact CG2-CD1 3.79Å
261Q98.8Very high98.1Very high106 Ų10659.3 Ų59.350%0.49532%0.322SS..EExtended strand (participates in β ladder)trans-120.3131.6173.6-55-178.5-3.600109.8I212 T213 P268I212-Q261 WeakPolarHBondContact CG1-O 3.35Å; T213-Q261 PolarHBondContact N-O 3.2Å; T213-Q261 PolarHBondContact O-N 3.07Å; Q261-P268 HydrophobicContact CG-CB 4.05Å; Q261-P268 HydrophobicContact CG-CG 4.09Å
262H98.8Very high98.2Very high15 Ų1562.7 Ų62.77%0.06931%0.313CS..  trans-157.5146.3179.8-178.9-95.7000108.7D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.84Å; P184-H262 HydrophobicContact CG-CB 4.04Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.79Å; Y208-H262 PolarHBondContact O-CE1 3.15Å; Y208-H262 PolarHBondContact O-NE2 2.86Å; P209-H262 PolarHBondContact O-NE2 3.1Å; E211-H262 PolarHBondContact O-CD2 3.29Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.2Å; H262-G264 PolarHBondContact ND1-N 3.07Å; H262-G264 PolarHBondContact O-N 2.96Å; H262-L265 HydrophobicContact CB-CD1 4Å; H262-L265 HydrophobicContact CB-CG 4.18Å; H262-L265 WeakPolarHBondContact O-CB 3.33Å; H262-L265 PolarHBondContact O-N 3.37Å
263E97.9Very high98Very high133 Ų13367.1 Ų67.162%0.62133%0.328SS*.THydrogen-bonded Turntrans-63.4-28.7-175.961.1158.7-15500113.9A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.93Å; A181-E263 WeakPolarHBondContact CB-OE1 3.12Å; P209-E263 VanDerWaalsContact CD-CD 3.45Å; P209-E263 WeakPolarHBondContact CD-OE1 3.37Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 VanDerWaalsContact CG-OE1 3.24Å; P209-E263 WeakPolarHBondContact CG-OE1 3.42Å; E263-L265 PolarHBondContact O-N 3.39Å
264G97.7Very high98Very high21 Ų2169.4 Ų69.422%0.21634%0.339CS..THydrogen-bonded Turntrans-70.9-8.8174.100000114.3H262H262-G264 PolarHBondContact ND1-N 3.07Å; H262-G264 PolarHBondContact O-N 2.96Å
265L98.5Very high98.1Very high26 Ų2667.4 Ų67.414%0.13633%0.33CS..  trans-94.5127.3177-66.1171000110.4P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.43Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.47Å; P184-L265 HydrophobicContact CG-CG 4.26Å; V260-L265 HydrophobicContact CG1-CD1 4.27Å; H262-L265 HydrophobicContact CB-CD1 4Å; H262-L265 HydrophobicContact CB-CG 4.18Å; H262-L265 WeakPolarHBondContact O-CB 3.33Å; H262-L265 PolarHBondContact O-N 3.37Å; E263-L265 PolarHBondContact O-N 3.39Å; L265-K267 WeakPolarHBondContact CB-O 3.44Å; L265-K267 PolarHBondContact O-N 3.15Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.95Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
266P97.8Very high98.1Very high131 Ų13165.6 Ų65.685%0.85133%0.328SS*.SBendtrans-67-24.5177.127.5-34.7000112.7
267K97.8Very high98Very high162 Ų16268.9 Ų68.970%0.70435%0.345SS*.SBendtrans-147.2150.1173.4-62.3-176.3-176.5178.80108.9L265L265-K267 WeakPolarHBondContact CB-O 3.44Å; L265-K267 PolarHBondContact O-N 3.15Å
268P98.3Very high98Very high80 Ų8072.8 Ų72.852%0.51936%0.364SS..  trans-52.6145.3171.2-26.635.7000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.42Å; Q261-P268 HydrophobicContact CG-CB 4.05Å; Q261-P268 HydrophobicContact CG-CG 4.09Å
269L98.5Very high98Very high61 Ų6177.6 Ų77.632%0.31939%0.388SS..EExtended strand (participates in β ladder)trans-96.8142.2174.7-60.8178.2000110.1T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.34Å; T186-L269 WeakPolarHBondContact OG1-CD1 3.33Å; H259-L269 CarbonylContact C-O 3.58Å; H259-L269 VanDerWaalsContact CA-O 3.3Å; H259-L269 WeakPolarHBondContact CA-O 3.47Å; V260-L269 HydrophobicContact CB-CB 4.38Å; V260-L269 PolarHBondContact N-O 2.99Å; V260-L269 PolarHBondContact O-N 3.12Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.95Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.03Å; L269-L271 HydrophobicContact CB-CD1 4.06Å
270T98.6Very high97.9Very high80 Ų8080.6 Ų80.649%0.49140%0.404SS..EExtended strand (participates in β ladder)trans-120120.2170.1-55.20000108.4T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.82Å; C258-T270 CarbonylContact O-C 3.58Å; C258-T270 WeakPolarHBondContact O-CA 3.46Å; H259-T270 PolarHBondContact CE1-OG1 3.16Å; H259-T270 PolarHBondContact ND1-OG1 2.79Å; H259-T270 VanDerWaalsContact ND1-OG1 3.15Å
271L98.2Very high97.8Very high30 Ų3086.8 Ų86.816%0.15744%0.435CS..EExtended strand (participates in β ladder)trans-116.5148.4-177.5-57.5101.4000110.9V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.84Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.36Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.67Å; C258-L271 PolarHBondContact O-N 2.7Å; V260-L271 HydrophobicContact CG2-CD1 3.79Å; L269-L271 HydrophobicContact CB-CD1 4.06Å
272R97.2Very high97.8Very high140 Ų14085.2 Ų85.253%0.52843%0.43SS..  trans-124.6165.3166-67.2-171.2171.887.22.1108.5Q254 T257Q254-R272 PolarHBondContact O-NE 3.43Å; Q254-R272 VanDerWaalsContact O-NE 3.13Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.32Å; T257-R272 VanDerWaalsContact CG2-NH2 3.34Å
273W94Very high97.7Very high143 Ų14391.5 Ų91.554%0.54246%0.462SS..  trans-71.20166175.455.2000110.9V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.89Å; H190-W273 HydrophobicContact CB-CD2 3.85Å; H190-W273 VanDerWaalsContact CB-CE2 3.44Å; H190-W273 HydrophobicContact CB-CG 3.95Å; H190-W273 HydrophobicContact CB-CZ2 3.97Å; H190-W273 VanDerWaalsContact CB-NE1 3.29Å; H190-W273 AromaticContact CG-CE2 3.7Å; H190-W273 AromaticContact CG-CZ2 3.78Å; H190-W273 AromaticContact ND1-CZ2 3.83Å; L200-W273 HydrophobicContact CD2-CB 3.88Å; L200-W273 HydrophobicContact CD2-CG 4.14Å; E253-W273 HydrophobicContact CB-CE3 3.65Å; E253-W273 HydrophobicContact CB-CZ3 4.17Å; E253-W273 HydrophobicContact CG-CE3 3.74Å; E253-W273 HydrophobicContact CG-CZ3 3.9Å; Q254-W273 PolarHBondContact NE2-O 2.83Å

Retrieved 273 of 273 residues in 460.5 ms (Link to these results)

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