A0A023T5E6_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A0X7YKZ8), UniProt , Accession A0A023T5E6, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.4Very high98.3Very high95 Ų9538.8 Ų38.866%0.66421%0.208SC*.  0150.40-550000107.7V102S1-V102 CarbonylContact C-O 3.56Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å
2H97.9Very high98.2Very high45 Ų4536.9 Ų36.921%0.20820%0.2CC..EExtended strand (participates in β ladder)trans-138.2161.6-179.1-66.8-77.7000110D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.37Å; H2-D28 IonicContact CE1-OD2 3.12Å; H2-D28 IonicContact CG-OD1 3.57Å; H2-D28 IonicContact CG-OD2 3.29Å; H2-D28 IonicContact ND1-OD1 3.5Å; H2-D28 IonicContact ND1-OD2 2.62Å; H2-D28 PolarHBondContact ND1-OD2 3.08Å; H2-D101 CarbonylContact O-C 3.48Å; H2-D101 WeakPolarHBondContact O-CA 3.25Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 3.31Å; H2-L167 HydrophobicContact CB-CD1 4.34Å; H2-L167 HydrophobicContact CB-CD2 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.02Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.37Å
3S98.5Very high98.1Very high26 Ų2639.3 Ų39.318%0.18220%0.204CC..EExtended strand (participates in β ladder)trans-133.6151.3177.862.60000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.44Å; S3-D28 PolarHBondContact N-OD1 2.83Å; S3-D28 PolarHBondContact O-N 2.64Å; S3-C100 WeakPolarHBondContact CA-O 3.31Å; S3-D101 WeakPolarHBondContact CB-OD1 3.38Å
4M98.8Very high97.7Very high0 Ų040.5 Ų40.50%022%0.216CC..EExtended strand (participates in β ladder)trans-125.1127.9166-172.9172.761.500108.3Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.18Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact SD-CZ 4.4Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.27Å; M4-C100 PolarHBondContact N-O 2.86Å; M4-C100 PolarHBondContact O-N 3.29Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.24Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-Y170 HydrophobicContact SD-CD2 3.82Å; M4-Y170 HydrophobicContact SD-CE2 3.66Å
5R98.8Very high97.4Very high43 Ų4343.7 Ų43.716%0.16226%0.263CS..EExtended strand (participates in β ladder)trans-133.5137.4-178.5-60.9-63.7179.6107.610.8111.1F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.3Å; R5-Y26 PolarHBondContact N-O 3.21Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-M97 PolarHBondContact NH1-SD 3.28Å; R5-Y98 WeakPolarHBondContact CA-O 3.37Å; R5-D101 IonicContact CZ-OD1 2.71Å; R5-D101 IonicContact NE-OD1 3.54Å; R5-D101 PolarHBondContact NE-OD1 2.67Å; R5-D101 IonicContact NH2-OD1 2.63Å; R5-D101 PolarHBondContact NH2-OD1 2.88Å; R5-D101 IonicContact NH2-OD2 3.57Å; R5-D101 PolarHBondContact NH2-OD2 2.87Å; R5-Y112 VanDerWaalsContact CZ-CD2 3.42Å; R5-Y112 PolarHBondContact NH2-OH 3.16Å
6Y98.9Very high97.1Very high7 Ų754.1 Ų54.13%0.02730%0.295CS..EExtended strand (participates in β ladder)trans-113.6138.4168-72.4-85.7000109.7M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.18Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 WeakPolarHBondContact CA-O 3.18Å; Y6-F32 HydrophobicContact CE1-CZ 4.2Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.31Å; Y6-V33 HydrophobicContact CE1-CG2 3.87Å; Y6-M97 WeakPolarHBondContact O-CA 3.07Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.74Å; Y6-Y98 HydrophobicContact CD2-CE2 3.74Å; Y6-Y98 AromaticContact CD2-CZ 3.73Å; Y6-Y98 HydrophobicContact CG-CE1 4.22Å; Y6-Y98 HydrophobicContact CG-CE2 4.2Å; Y6-Y98 AromaticContact CG-CZ 3.71Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.9Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å
7F98.9Very high96.8Very high82 Ų8254.3 Ų54.336%0.3631%0.313SS..EExtended strand (participates in β ladder)trans-122120.9177.3-58.3-94.2000108.8R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.21Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 3.29Å; F7-Y26 AromaticContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CE2 4.26Å; F7-Y26 AromaticContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CE2 4.39Å; F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.96Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 3.98Å
8Y98.8Very high96.7Very high12 Ų1256.1 Ų56.15%0.04732%0.318CS..EExtended strand (participates in β ladder)trans-106.9144.3176.2-63.22.8000108.8F21 I22 T23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.44Å; Y8-F21 HydrophobicContact CD2-CE2 4.08Å; Y8-F21 AromaticContact CD2-CZ 3.7Å; Y8-F21 HydrophobicContact CD2-CZ 3.7Å; Y8-F21 HydrophobicContact CE2-CZ 4.18Å; Y8-F21 HydrophobicContact CG-CE2 4.18Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.16Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.47Å; Y8-T23 HydrophobicContact CE1-CG2 4.43Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.21Å; Y8-N69 HydrophobicContact CE2-CB 4.48Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.39Å; Y8-N69 PolarHBondContact OH-ND2 2.99Å; Y8-Y73 AromaticContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CD2-CE2 3.69Å; Y8-Y73 AromaticContact CD2-CZ 3.8Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.36Å; Y8-Y73 HydrophobicContact CE2-CE2 4.29Å; Y8-Q95 VanDerWaalsContact O-CA 3.3Å; Y8-Q95 WeakPolarHBondContact O-CA 3.17Å; Y8-R96 PolarHBondContact N-O 2.84Å; Y8-R96 PolarHBondContact O-N 3.1Å; Y8-Y98 HydrophobicContact CD1-CE1 4.16Å; Y8-Y98 HydrophobicContact CD2-CE1 4.49Å; Y8-Y98 AromaticContact CE1-CE1 3.52Å; Y8-Y98 HydrophobicContact CE1-CE1 3.52Å; Y8-Y98 AromaticContact CE2-CE1 3.93Å; Y8-Y98 HydrophobicContact CE2-CE1 3.93Å; Y8-Y98 AromaticContact CZ-CE1 3.41Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.41Å; Y8-Y98 AromaticContact CZ-CZ 3.86Å; Y8-Y98 PolarHBondContact OH-OH 2.73Å
9T98.9Very high96.7Very high46 Ų4654.3 Ų54.328%0.28231%0.309SS..EExtended strand (participates in β ladder)trans-141121.3174-57.60000108.6F21 I22 I93 I94 Q95T9-F21 WeakPolarHBondContact O-CA 3.39Å; T9-I22 PolarHBondContact N-O 3.17Å; T9-I22 PolarHBondContact O-N 3.06Å; T9-I93 HydrophobicContact CG2-CG2 4.01Å; T9-I94 WeakPolarHBondContact CA-O 3.24Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å
10A98.7Very high96.8Very high2 Ų255.4 Ų55.42%0.01731%0.308CS..EExtended strand (participates in β ladder)trans-115.5121.6173.800000109.1R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.52Å; A10-R20 WeakPolarHBondContact CA-O 3.24Å; A10-F21 HydrophobicContact CB-CD2 4.1Å; A10-Y73 HydrophobicContact CB-CD1 3.9Å; A10-Y73 HydrophobicContact CB-CG 4.04Å; A10-L77 HydrophobicContact CB-CD1 4.08Å; A10-I93 CarbonylContact O-C 3.57Å; A10-I93 WeakPolarHBondContact O-CA 3.33Å; A10-I94 PolarHBondContact N-O 3.21Å; A10-I94 PolarHBondContact O-N 2.84Å
11M98.5Very high96.9Very high69 Ų6952.8 Ų52.834%0.3429%0.294SS..EExtended strand (participates in β ladder)trans-122.2116.9-175.9179.617563.800110.2P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.36Å; M11-P19 WeakPolarHBondContact O-CB 3.43Å; M11-R20 PolarHBondContact N-O 3.3Å; M11-R20 PolarHBondContact O-N 3.03Å; M11-H92 WeakPolarHBondContact CA-O 3.4Å; M11-I93 HydrophobicContact CB-CG1 4.17Å; M11-I93 HydrophobicContact CG-CD1 4.43Å; M11-I93 HydrophobicContact CG-CG1 3.91Å; M11-I93 HydrophobicContact SD-CD1 4.4Å
12S97.8Very high97.1Very high16 Ų1650 Ų5011%0.11227%0.271CS..  trans-71.6145.417274.40000110.4S91 H92S12-S91 PolarHBondContact O-OG 2.84Å; S12-H92 PolarHBondContact N-O 3.18Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 3.42Å
13R95.9Very high97.1Very high68 Ų6847.9 Ų47.926%0.25726%0.261SS..  trans-139.672-179.352.8173176.3-158.9-11.3110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.94Å; R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.35Å; R13-R16 HydrophobicContact CG-CB 4.22Å; R13-R16 PolarHBondContact NE-O 2.78Å; R13-R16 WeakPolarHBondContact O-CA 3.13Å; R13-R16 PolarHBondContact O-N 2.73Å; R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 2.92Å; R13-E18 PolarHBondContact NH2-O 3.31Å; R13-D38 IonicContact CZ-OD1 3.2Å; R13-D38 IonicContact CZ-OD2 3.9Å; R13-D38 IonicContact NH1-OD1 2.73Å; R13-D38 PolarHBondContact NH1-OD1 2.82Å; R13-D38 IonicContact NH1-OD2 3.54Å; R13-D38 PolarHBondContact NH1-OD2 2.89Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.01Å; R13-D38 IonicContact NH2-OD2 3.49Å
14P93.1Very high97.2Very high56 Ų5647.7 Ų47.736%0.36426%0.259SS..THydrogen-bonded Turntrans-50133.4-177-26.334.6000112.2R16 E88 G90P14-R16 PolarHBondContact O-N 3.4Å; P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; P14-G90 WeakPolarHBondContact CG-O 3.41Å
15G92.7Very high97.2Very high89 Ų8947.7 Ų47.792%0.91826%0.259SS*.THydrogen-bonded Turntrans73.50.6-17700000115.9R13R13-G15 PolarHBondContact O-N 2.94Å
16R93.3Very high97.2Very high209 Ų20949.2 Ų49.279%0.78927%0.265SS*.SBendtrans-123.823.6179.3-58.4-174.6-178.5-177.90.8113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.35Å; R13-R16 HydrophobicContact CG-CB 4.22Å; R13-R16 PolarHBondContact NE-O 2.78Å; R13-R16 WeakPolarHBondContact O-CA 3.13Å; R13-R16 PolarHBondContact O-N 2.73Å; P14-R16 PolarHBondContact O-N 3.4Å
17G91.9Very high97.2Very high58 Ų5848.9 Ų48.960%0.59826%0.264SS*.SBendtrans94.3-163.6178.300000114
18E94.9Very high97.1Very high86 Ų8646.7 Ų46.740%0.40226%0.256SS..SBendtrans-67.8154-177.2-70.2-64.3159.700112.5R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 2.92Å; R13-E18 PolarHBondContact NH2-O 3.31Å; E18-R20 PolarHBondContact O-N 2.83Å; E18-R74 VanDerWaalsContact CD-CZ 3.47Å; E18-R74 WeakPolarHBondContact OE2-CD 3.22Å; E18-R74 IonicContact OE2-CZ 3.13Å; E18-R74 IonicContact OE2-NE 3.39Å; E18-R74 PolarHBondContact OE2-NE 2.99Å; E18-R74 IonicContact OE2-NH1 3.71Å; E18-R74 IonicContact OE2-NH2 3.53Å
19P97.1Very high97Very high22 Ų2253.7 Ų53.714%0.14329%0.294CS..PPolyproline II helixtrans-52.8138.7175.2-26.235.1000112.4M11 R74 L77M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.36Å; M11-P19 WeakPolarHBondContact O-CB 3.43Å; P19-R74 HydrophobicContact CG-CB 4.45Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.76Å
20R98.4Very high96.9Very high76 Ų7654.2 Ų54.229%0.28730%0.297SS..EExtended strand (participates in β ladder)trans-81.7133.1173.2-175.7-178.9-174.6179.3-1.1109.1A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.52Å; A10-R20 WeakPolarHBondContact CA-O 3.24Å; M11-R20 PolarHBondContact N-O 3.3Å; M11-R20 PolarHBondContact O-N 3.03Å; E18-R20 PolarHBondContact O-N 2.83Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.31Å; R20-D36 IonicContact CZ-OD2 2.9Å; R20-D36 IonicContact NE-OD1 3.62Å; R20-D36 PolarHBondContact NE-OD1 3.44Å; R20-D36 IonicContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 3.71Å; R20-D36 PolarHBondContact NH2-OD1 3.47Å; R20-D36 IonicContact NH2-OD2 3.62Å; R20-D36 PolarHBondContact NH2-OD2 3.08Å; R20-S37 WeakPolarHBondContact CA-OG 3.26Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.34Å
21F98.8Very high96.9Very high2 Ų256.7 Ų56.71%0.00931%0.31CS..EExtended strand (participates in β ladder)trans-117.2127.4175.1-177.8-102.7000110.4Y8 T9 A10 T23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.44Å; Y8-F21 HydrophobicContact CD2-CE2 4.08Å; Y8-F21 AromaticContact CD2-CZ 3.7Å; Y8-F21 HydrophobicContact CD2-CZ 3.7Å; Y8-F21 HydrophobicContact CE2-CZ 4.18Å; Y8-F21 HydrophobicContact CG-CE2 4.18Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; A10-F21 HydrophobicContact CB-CD2 4.1Å; F21-T23 HydrophobicContact CE1-CG2 3.94Å; F21-F35 HydrophobicContact CD1-CD1 4.08Å; F21-F35 HydrophobicContact CD1-CE1 4.02Å; F21-F35 HydrophobicContact CE1-CD1 4.48Å; F21-S37 PolarHBondContact N-OG 3.28Å; F21-S37 PolarHBondContact O-N 3.3Å; F21-S37 PolarHBondContact O-OG 2.9Å; F21-N69 HydrophobicContact CE1-CB 3.88Å; F21-N69 HydrophobicContact CE2-CB 4.36Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.23Å; F21-Y73 HydrophobicContact CD2-CD2 4.24Å; F21-Y73 HydrophobicContact CD2-CG 4.18Å; F21-Y73 AromaticContact CE2-CD2 3.58Å; F21-Y73 HydrophobicContact CE2-CD2 3.58Å; F21-Y73 AromaticContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CE2 3.99Å; F21-Y73 AromaticContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CZ-CD2 4.3Å; F21-Y73 HydrophobicContact CZ-CE2 4.47Å
22I98.8Very high96.9Very high36 Ų3653.4 Ų53.419%0.18529%0.294CS..EExtended strand (participates in β ladder)trans-124.9137176-59.1170.9000107.7Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.16Å; T9-I22 PolarHBondContact N-O 3.17Å; T9-I22 PolarHBondContact O-N 3.06Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG1 4.46Å; I22-F35 WeakPolarHBondContact CA-O 3.47Å
23T98.8Very high96.9Very high0 Ų052.6 Ų52.60%029%0.288CS..EExtended strand (participates in β ladder)trans-129.2137.5165165.50000110.3F7 Y8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.21Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.47Å; Y8-T23 HydrophobicContact CE1-CG2 4.43Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.21Å; F21-T23 HydrophobicContact CE1-CG2 3.94Å; T23-R34 CarbonylContact O-C 3.53Å; T23-R34 VanDerWaalsContact O-CA 3.32Å; T23-R34 WeakPolarHBondContact O-CA 3.45Å; T23-F35 HydrophobicContact CG2-CB 3.6Å; T23-F35 HydrophobicContact CG2-CD1 4.27Å; T23-F35 HydrophobicContact CG2-CG 4.28Å; T23-F35 PolarHBondContact N-O 3.33Å; T23-F35 PolarHBondContact O-N 2.94Å; T23-K44 PolarHBondContact OG1-NZ 2.77Å
24V98.9Very high97.1Very high22 Ų2252.6 Ų52.613%0.13329%0.288CS..EExtended strand (participates in β ladder)trans-126.1147.5171.1-680000109.9Y6 F7 I22 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 WeakPolarHBondContact CA-O 3.18Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 3.29Å; I22-V24 HydrophobicContact CG2-CG1 4.46Å; V24-Y26 HydrophobicContact CB-CE2 4.26Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.88Å; V24-L31 HydrophobicContact CB-CD1 3.64Å; V24-L31 HydrophobicContact CG1-CD1 3.96Å; V24-V33 WeakPolarHBondContact CA-O 3.4Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.07Å
25G98.8Very high97.4Very high0 Ų050 Ų500%027%0.271CS..EExtended strand (participates in β ladder)trans-122.3138176.300000110.8R5 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.3Å; G25-F32 WeakPolarHBondContact O-CD1 3.37Å; G25-F32 PolarHBondContact O-N 3.31Å; G25-V33 PolarHBondContact N-O 2.81Å; G25-V33 PolarHBondContact O-N 3.45Å
26Y98.8Very high97.6Very high75 Ų7546.7 Ų46.729%0.29423%0.233SC..EExtended strand (participates in β ladder)trans-121.4140.6177.6-74.8-98000110.4M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; R5-Y26 PolarHBondContact N-O 3.21Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CD2 3.9Å; F7-Y26 HydrophobicContact CD2-CE2 4.26Å; F7-Y26 AromaticContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CD2 3.83Å; F7-Y26 HydrophobicContact CE2-CE2 4.39Å; V24-Y26 HydrophobicContact CB-CE2 4.26Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.88Å; Y26-T30 WeakPolarHBondContact CA-O 3.32Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-L31 HydrophobicContact CD1-CB 4.16Å; Y26-L31 VanDerWaalsContact CD1-N 3.33Å; Y26-L31 HydrophobicContact CD2-CD1 4.25Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.38Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å
27V98.6Very high97.9Very high0 Ų038 Ų380%020%0.203CC..EExtended strand (participates in β ladder)trans-111.2119.8157.5174.60000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.44Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 2.59Å; V27-T30 PolarHBondContact N-O 3.08Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.2Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; V27-W50 HydrophobicContact CB-CH2 4.26Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.44Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å
28D97.3Very high98.2Very high37 Ų3738.3 Ų38.320%0.19819%0.191CC..THydrogen-bonded Turntrans48.3-126.5-163.5-55.6-40.6000110.1H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.37Å; H2-D28 IonicContact CE1-OD2 3.12Å; H2-D28 IonicContact CG-OD1 3.57Å; H2-D28 IonicContact CG-OD2 3.29Å; H2-D28 IonicContact ND1-OD1 3.5Å; H2-D28 IonicContact ND1-OD2 2.62Å; H2-D28 PolarHBondContact ND1-OD2 3.08Å; S3-D28 PolarHBondContact N-OD1 2.83Å; S3-D28 PolarHBondContact O-N 2.64Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D96.3Very high98.3Very high159 Ų15935.9 Ų35.985%0.8519%0.186SC*.THydrogen-bonded Turntrans-92.110.2177.9-60.4-53.3000113.3V27V27-D29 PolarHBondContact O-N 2.59Å
30T97.9Very high98.3Very high57 Ų5742.4 Ų42.435%0.3523%0.226SC..EExtended strand (participates in β ladder)trans-100.7112.9-176.2-57.20000111.9Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.32Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 3.08Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.2Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 2.9Å; T30-A48 HydrophobicContact CG2-CB 4.41Å; T30-L178 HydrophobicContact CG2-CD2 4.22Å
31L98.4Very high98.2Very high53 Ų5342.6 Ų42.628%0.27724%0.239SC..EExtended strand (participates in β ladder)trans-63.8120.8171177.870.6000109.8V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.64Å; V24-L31 HydrophobicContact CG1-CD1 3.96Å; Y26-L31 HydrophobicContact CD1-CB 4.16Å; Y26-L31 VanDerWaalsContact CD1-N 3.33Å; Y26-L31 HydrophobicContact CD2-CD1 4.25Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.38Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å; L31-R47 HydrophobicContact CD2-CB 4.05Å; L31-R47 HydrophobicContact CD2-CG 4.06Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.17Å; L31-R47 CarbonylContact O-C 3.57Å
32F98.6Very high98.1Very high0 Ų044.3 Ų44.30%025%0.25CS..EExtended strand (participates in β ladder)trans-119-22.4-177.779.6-83.1000114.6M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.4Å; Y6-F32 HydrophobicContact CE1-CZ 4.2Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.31Å; G25-F32 WeakPolarHBondContact O-CD1 3.37Å; G25-F32 PolarHBondContact O-N 3.31Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.93Å; T30-F32 PolarHBondContact O-N 2.9Å; F32-R47 PolarHBondContact O-N 3.04Å; F32-A48 HydrophobicContact CB-CB 4.09Å; F32-W50 HydrophobicContact CB-CH2 3.19Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.09Å; F32-W50 HydrophobicContact CD1-CH2 4.08Å; F32-W50 AromaticContact CD2-CH2 3.59Å; F32-W50 HydrophobicContact CD2-CH2 3.59Å; F32-W50 AromaticContact CD2-CZ3 3.92Å; F32-W50 HydrophobicContact CD2-CZ3 3.92Å; F32-W50 HydrophobicContact CE2-CH2 4.46Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.01Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; F32-I51 HydrophobicContact CD2-CB 4.28Å; F32-I51 HydrophobicContact CD2-CD1 3.89Å; F32-I51 HydrophobicContact CD2-CG1 3.93Å; F32-I51 HydrophobicContact CE2-CD1 4.07Å; F32-I51 HydrophobicContact CE2-CG1 4.44Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.32Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.72Å; F32-Y170 HydrophobicContact CE2-CE2 3.72Å; F32-Y170 HydrophobicContact CZ-CD2 4.14Å; F32-Y170 AromaticContact CZ-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CE2 3.8Å
33V98.8Very high98.1Very high0 Ų049.4 Ų49.40%027%0.267CS..EExtended strand (participates in β ladder)trans-142.7150.1176.1-740000112.8Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.87Å; V24-V33 WeakPolarHBondContact CA-O 3.4Å; G25-V33 PolarHBondContact N-O 2.81Å; G25-V33 PolarHBondContact O-N 3.45Å; V33-K44 HydrophobicContact CB-CD 4.31Å; V33-K44 HydrophobicContact CB-CG 4.28Å; V33-K44 HydrophobicContact CG1-CG 4.41Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.29Å; V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å
34R98.8Very high98.1Very high67 Ų6749.7 Ų49.725%0.25327%0.269SS..EExtended strand (participates in β ladder)trans-140.3146.1173.6179.7179174.690.54.3111.1T23 V24 D36 K44 E45 R47T23-R34 CarbonylContact O-C 3.53Å; T23-R34 VanDerWaalsContact O-CA 3.32Å; T23-R34 WeakPolarHBondContact O-CA 3.45Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.07Å; R34-D36 IonicContact CZ-OD2 3.98Å; R34-D36 IonicContact NH2-OD2 2.73Å; R34-D36 PolarHBondContact NH2-OD2 2.92Å; R34-K44 CarbonylContact O-C 3.59Å; R34-E45 PolarHBondContact N-O 2.78Å; R34-E45 PolarHBondContact O-N 2.92Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.9Very high98.1Very high2 Ų251.3 Ų51.31%0.00927%0.274CS..EExtended strand (participates in β ladder)trans-133.1145.8161.7169.8-80.3000108.8F21 I22 T23 P42 R43 K44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.08Å; F21-F35 HydrophobicContact CD1-CE1 4.02Å; F21-F35 HydrophobicContact CE1-CD1 4.48Å; I22-F35 WeakPolarHBondContact CA-O 3.47Å; T23-F35 HydrophobicContact CG2-CB 3.6Å; T23-F35 HydrophobicContact CG2-CD1 4.27Å; T23-F35 HydrophobicContact CG2-CG 4.28Å; T23-F35 PolarHBondContact N-O 3.33Å; T23-F35 PolarHBondContact O-N 2.94Å; F35-P42 HydrophobicContact CE2-CB 3.78Å; F35-P42 HydrophobicContact CZ-CB 3.76Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.32Å; F35-K44 HydrophobicContact CB-CD 3.92Å; F35-S66 VanDerWaalsContact CD2-CB 3.43Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4.23Å
36D98.8Very high98.1Very high20 Ų2053.6 Ų53.611%0.10729%0.289CS..EExtended strand (participates in β ladder)trans-140119.6178-161.7-29.3000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.31Å; R20-D36 IonicContact CZ-OD2 2.9Å; R20-D36 IonicContact NE-OD1 3.62Å; R20-D36 PolarHBondContact NE-OD1 3.44Å; R20-D36 IonicContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 3.71Å; R20-D36 PolarHBondContact NH2-OD1 3.47Å; R20-D36 IonicContact NH2-OD2 3.62Å; R20-D36 PolarHBondContact NH2-OD2 3.08Å; R34-D36 IonicContact CZ-OD2 3.98Å; R34-D36 IonicContact NH2-OD2 2.73Å; R34-D36 PolarHBondContact NH2-OD2 2.92Å; D36-D38 PolarHBondContact O-N 3.29Å; D36-D38 PolarHBondContact OD1-N 3.27Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 3.23Å
37S98.5Very high98.1Very high25 Ų2555.8 Ų55.818%0.17530%0.297CS..THydrogen-bonded Turntrans-65.9-20.5-178.768.60000113.4R20 F21R20-S37 WeakPolarHBondContact CA-OG 3.26Å; F21-S37 PolarHBondContact N-OG 3.28Å; F21-S37 PolarHBondContact O-N 3.3Å; F21-S37 PolarHBondContact O-OG 2.9Å
38D97.8Very high98Very high65 Ų6556 Ų5635%0.34830%0.299SS..THydrogen-bonded Turntrans-88.6-3-179.9-795.4000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.2Å; R13-D38 IonicContact CZ-OD2 3.9Å; R13-D38 IonicContact NH1-OD1 2.73Å; R13-D38 PolarHBondContact NH1-OD1 2.82Å; R13-D38 IonicContact NH1-OD2 3.54Å; R13-D38 PolarHBondContact NH1-OD2 2.89Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.01Å; R13-D38 IonicContact NH2-OD2 3.49Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 3.34Å; D36-D38 PolarHBondContact O-N 3.29Å; D36-D38 PolarHBondContact OD1-N 3.27Å
39A97.4Very high98Very high36 Ų3659.2 Ų59.230%0.29832%0.322SS..SBendtrans-63.4149.1174.700000111D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 3.23Å; A39-S41 PolarHBondContact O-N 3.19Å; A39-S41 VanDerWaalsContact O-N 3.17Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.47Å
40T96.5Very high98Very high158 Ų15852.4 Ų52.497%0.96928%0.284SS*.SBendtrans-57.4-32.9177.1-49.60000112.5
41S96.9Very high98Very high80 Ų8049.7 Ų49.756%0.55927%0.268SS*.SBendtrans-132.287.1172.8-169.60000109A39 R43A39-S41 PolarHBondContact O-N 3.19Å; A39-S41 VanDerWaalsContact O-N 3.17Å; S41-R43 PolarHBondContact O-N 2.9Å; S41-R43 VanDerWaalsContact O-N 3.1Å
42P97.7Very high97.9Very high39 Ų3953.2 Ų53.225%0.25328%0.282SS..  trans-63.9112.9-175.4-23.635000112.1F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.78Å; F35-P42 HydrophobicContact CZ-CB 3.76Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.47Å; P42-K67 VanDerWaalsContact O-CE 3.3Å; P42-K67 WeakPolarHBondContact O-CE 3.03Å
43R98.4Very high97.7Very high143 Ų14359 Ų5954%0.5431%0.31SS..  trans-145.4160.1176.664.4-175.3171.8-170.8-1.1111.1F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.32Å; S41-R43 PolarHBondContact O-N 2.9Å; S41-R43 VanDerWaalsContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 3.89Å; R43-E45 IonicContact NE-OE1 2.76Å; R43-T63 HydrophobicContact CB-CG2 4.11Å
44K98.6Very high97.7Very high6 Ų659.5 Ų59.53%0.02631%0.312CS..  trans-74125.9170-162.677154.6-177.40107.5T23 V33 R34 F35 W59 E62 T63T23-K44 PolarHBondContact OG1-NZ 2.77Å; V33-K44 HydrophobicContact CB-CD 4.31Å; V33-K44 HydrophobicContact CB-CG 4.28Å; V33-K44 HydrophobicContact CG1-CG 4.41Å; R34-K44 CarbonylContact O-C 3.59Å; F35-K44 HydrophobicContact CB-CD 3.92Å; K44-W59 HydrophobicContact CB-CE3 4.3Å; K44-W59 HydrophobicContact CG-CE3 4.41Å; K44-W59 HydrophobicContact CG-CZ3 4.23Å; K44-E62 HydrophobicContact CB-CB 3.94Å; K44-E62 HydrophobicContact CD-CB 4.5Å; K44-E62 HydrophobicContact CG-CB 3.84Å; K44-T63 PolarHBondContact N-OG1 2.84Å
45E98.4Very high97.6Very high55 Ų5557.7 Ų57.726%0.25731%0.314SS..EExtended strand (participates in β ladder)trans-117.6140.3-173.6-63.4-178.6148.500110.8V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.32Å; R34-E45 PolarHBondContact N-O 2.78Å; R34-E45 PolarHBondContact O-N 2.92Å; R43-E45 HydrophobicContact CG-CG 3.89Å; R43-E45 IonicContact NE-OE1 2.76Å; E45-R47 IonicContact OE2-CZ 3.66Å; E45-R47 IonicContact OE2-NH2 3.72Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
46P98.4Very high97.5Very high48 Ų4861.6 Ų61.631%0.31234%0.339SS..EExtended strand (participates in β ladder)trans-66.1146.1171.729.8-35.1000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.58Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å
47R98.4Very high97.5Very high122 Ų12267.3 Ų67.346%0.4637%0.366SS..  trans-131.11.1174.8-61.2-64.6171.3172.2-3.5113.1L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.05Å; L31-R47 HydrophobicContact CD2-CG 4.06Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.17Å; L31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 3.04Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.66Å; E45-R47 IonicContact OE2-NH2 3.72Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
48A97.3Very high97.5Very high5 Ų567.7 Ų67.74%0.04136%0.363CS..SBendtrans-137.5145.7171.800000110.2T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.41Å; F32-A48 HydrophobicContact CB-CB 4.09Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.4Å; A48-I51 WeakPolarHBondContact O-CG2 3.07Å; A48-I51 PolarHBondContact O-N 3.28Å
49P96.9Very high97.5Very high104 Ų10466.5 Ų66.568%0.67535%0.354SS*.G310 helixtrans-59.8-37.8-175.9-25.934.7000113.9I51 E52P49-I51 PolarHBondContact O-N 3.42Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 2.9Å; P49-E52 VanDerWaalsContact O-N 3.08Å
50W96.4Very high97.5Very high16 Ų1670.2 Ų70.26%0.06137%0.369CS..G310 helixtrans-69.8-14.2-175.354-106.4000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.26Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.19Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.09Å; F32-W50 HydrophobicContact CD1-CH2 4.08Å; F32-W50 AromaticContact CD2-CH2 3.59Å; F32-W50 HydrophobicContact CD2-CH2 3.59Å; F32-W50 AromaticContact CD2-CZ3 3.92Å; F32-W50 HydrophobicContact CD2-CZ3 3.92Å; F32-W50 HydrophobicContact CE2-CH2 4.46Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.01Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 3.4Å; W50-Q53 WeakPolarHBondContact O-CG 3.3Å; W50-Y170 HydrophobicContact CH2-CG 4.25Å; W50-Y170 AromaticContact CZ3-CD1 3.91Å; W50-Y170 HydrophobicContact CZ3-CD1 3.91Å; W50-Y170 HydrophobicContact CZ3-CD2 4.44Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; W50-N173 HydrophobicContact CB-CB 4.41Å; W50-L178 HydrophobicContact CD2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å
51I97.8Very high97.6Very high0 Ų069.5 Ų69.50%035%0.348CS..G310 helixtrans-87.8-17.6173.6-163.272.8000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.28Å; F32-I51 HydrophobicContact CD2-CD1 3.89Å; F32-I51 HydrophobicContact CD2-CG1 3.93Å; F32-I51 HydrophobicContact CE2-CD1 4.07Å; F32-I51 HydrophobicContact CE2-CG1 4.44Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.29Å; P46-I51 HydrophobicContact CB-CG2 3.58Å; A48-I51 WeakPolarHBondContact O-CG2 3.07Å; A48-I51 PolarHBondContact O-N 3.28Å; P49-I51 PolarHBondContact O-N 3.42Å; I51-Q53 PolarHBondContact O-N 3.39Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.56Å; I51-E54 HydrophobicContact CG1-CG 4Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.31Å; I51-E54 VanDerWaalsContact O-CG 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.32Å; I51-E54 PolarHBondContact O-N 3.45Å; I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 3.97Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.3Å; I51-W59 WeakPolarHBondContact O-CZ2 3.28Å; I51-Y170 HydrophobicContact CD1-CD1 3.67Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å
52E96.4Very high97.7Very high126 Ų12666.7 Ų66.759%0.58933%0.327SS*.THydrogen-bonded Turntrans-65.1-20.9-177.9-63.4-178.6-168.800113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 2.9Å; P49-E52 VanDerWaalsContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 3.2Å
53Q95.3Very high97.8Very high122 Ų12265.5 Ų65.557%0.5732%0.319SS*.THydrogen-bonded Turntrans-71.8-11.1174.270.8-173.35000114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.3Å; I51-Q53 PolarHBondContact O-N 3.39Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 3.14Å; Q53-N173 PolarHBondContact NE2-OD1 3.03Å
54E97.3Very high97.8Very high11 Ų1164 Ų645%0.05132%0.317CS..SBendtrans-63.4136.7172.9-68.6-62154.600111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.56Å; I51-E54 HydrophobicContact CG1-CG 4Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.31Å; I51-E54 VanDerWaalsContact O-CG 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.32Å; I51-E54 PolarHBondContact O-N 3.45Å; E52-E54 PolarHBondContact O-N 3.2Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.07Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.82Å; E54-Y58 HydrophobicContact CG-CE1 3.99Å; E54-Y58 HydrophobicContact CG-CG 4.11Å; E54-W59 HydrophobicContact CB-CZ2 4.3Å; E54-W59 PolarHBondContact O-NE1 3.01Å; E54-R169 VanDerWaalsContact CD-NH2 3.29Å; E54-R169 IonicContact OE1-CZ 3.58Å; E54-R169 IonicContact OE1-NE 3.42Å; E54-R169 PolarHBondContact OE1-NE 2.94Å; E54-R169 IonicContact OE1-NH2 3.1Å; E54-R169 PolarHBondContact OE1-NH2 3.46Å; E54-R169 IonicContact OE2-CZ 2.83Å; E54-R169 VanDerWaalsContact OE2-CZ 3.29Å; E54-R169 IonicContact OE2-NE 3.87Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 3.33Å; E54-N173 PolarHBondContact OE1-ND2 3.3Å
55G97.1Very high97.7Very high28 Ų2866.6 Ų66.629%0.28933%0.331SS..  trans-68.7165.4-177.600000113.7E57 Y58 W59G55-E57 PolarHBondContact O-N 3.23Å; G55-Y58 WeakPolarHBondContact O-CB 3.29Å; G55-Y58 PolarHBondContact O-N 2.73Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 2.79Å
56P97.6Very high97.8Very high84 Ų8464 Ų6455%0.54532%0.319SS..Hα-helixtrans-57.2-33.8-179.723.3-32.3000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.2Å; P56-W59 PolarHBondContact O-N 3.37Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 PolarHBondContact O-N 2.67Å
57E98.1Very high97.8Very high141 Ų14166.2 Ų66.266%0.65932%0.324SS*.Hα-helixtrans-63.1-34.1179.4-60.777.9-170.900112.5G55 R61G55-E57 PolarHBondContact O-N 3.23Å; E57-R61 VanDerWaalsContact O-CB 3.23Å; E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 PolarHBondContact O-N 2.98Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.9Very high97.8Very high33 Ų3363.8 Ų63.813%0.12932%0.323CS..Hα-helixtrans-65.1-49.1174.3169.5-94.8000110.3I51 E54 G55 P56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.07Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.82Å; E54-Y58 HydrophobicContact CG-CE1 3.99Å; E54-Y58 HydrophobicContact CG-CG 4.11Å; G55-Y58 WeakPolarHBondContact O-CB 3.29Å; G55-Y58 PolarHBondContact O-N 2.73Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.2Å; Y58-D60 PolarHBondContact O-N 3.15Å; Y58-R61 PolarHBondContact O-N 3.02Å; Y58-E62 HydrophobicContact CD1-CG 4.47Å; Y58-E62 HydrophobicContact CD2-CG 4.16Å; Y58-E62 HydrophobicContact CE1-CG 4.11Å; Y58-E62 HydrophobicContact CE2-CG 3.74Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CB 3.33Å; Y58-E62 WeakPolarHBondContact O-CG 3.46Å; Y58-E62 PolarHBondContact O-N 3.16Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 2.93Å
59W98.5Very high97.8Very high39 Ų3964.8 Ų64.815%0.14833%0.327CS..Hα-helixtrans-65.4-39.7-178.4-65113.2000112.9V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å; K44-W59 HydrophobicContact CB-CE3 4.3Å; K44-W59 HydrophobicContact CG-CE3 4.41Å; K44-W59 HydrophobicContact CG-CZ3 4.23Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 3.97Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.3Å; I51-W59 WeakPolarHBondContact O-CZ2 3.28Å; E54-W59 HydrophobicContact CB-CZ2 4.3Å; E54-W59 PolarHBondContact O-NE1 3.01Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 2.79Å; P56-W59 PolarHBondContact O-N 3.37Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.37Å; W59-T63 PolarHBondContact O-N 2.71Å; W59-T63 PolarHBondContact O-OG1 3.39Å
60D98.5Very high97.9Very high115 Ų11560.5 Ų60.562%0.61530%0.299SS*.Hα-helixtrans-64.7-46.1176.1-76.5-18.2000111.1P56 Y58 T63 Q64P56-D60 PolarHBondContact O-N 2.67Å; Y58-D60 PolarHBondContact O-N 3.15Å; D60-T63 PolarHBondContact O-N 3.05Å; D60-Q64 WeakPolarHBondContact O-CB 3.13Å; D60-Q64 PolarHBondContact O-N 2.62Å
61R98.3Very high98Very high142 Ų14263.9 Ų63.954%0.53632%0.316SS..Hα-helixtrans-61-51.1176.5175.8-178.2146.1172.3-3.3111.7E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.23Å; E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 PolarHBondContact O-N 2.98Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 3.02Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 2.9Å; R61-Q64 PolarHBondContact O-N 2.85Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 3.91Å; R61-I65 WeakPolarHBondContact O-CG1 3.49Å; R61-I65 PolarHBondContact O-N 3.35Å
62E98.4Very high98Very high22 Ų2266.6 Ų66.610%0.10333%0.332CS..Hα-helixtrans-65.8-33.9-178.6-72-58121.100112.4K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.94Å; K44-E62 HydrophobicContact CD-CB 4.5Å; K44-E62 HydrophobicContact CG-CB 3.84Å; Y58-E62 HydrophobicContact CD1-CG 4.47Å; Y58-E62 HydrophobicContact CD2-CG 4.16Å; Y58-E62 HydrophobicContact CE1-CG 4.11Å; Y58-E62 HydrophobicContact CE2-CG 3.74Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CB 3.33Å; Y58-E62 WeakPolarHBondContact O-CG 3.46Å; Y58-E62 PolarHBondContact O-N 3.16Å; E62-S66 WeakPolarHBondContact O-CB 3.17Å; E62-S66 PolarHBondContact O-N 3.39Å; E62-S66 PolarHBondContact O-OG 3.04Å
63T98.8Very high98.1Very high14 Ų1460.9 Ų60.99%0.08631%0.305CS..Hα-helixtrans-63.7-46.5171.5-66.60000110.9R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.11Å; K44-T63 PolarHBondContact N-OG1 2.84Å; W59-T63 WeakPolarHBondContact O-CB 3.37Å; W59-T63 PolarHBondContact O-N 2.71Å; W59-T63 PolarHBondContact O-OG1 3.39Å; D60-T63 PolarHBondContact O-N 3.05Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 2.9Å; T63-S66 PolarHBondContact O-N 2.81Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.11Å; T63-K67 PolarHBondContact O-N 3.17Å
64Q98.6Very high98.2Very high110 Ų11057.3 Ų57.351%0.51429%0.287SS..Hα-helixtrans-64.8-41.8180-172.358.525.600111.8D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.13Å; D60-Q64 PolarHBondContact O-N 2.62Å; R61-Q64 PolarHBondContact O-N 2.85Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3Å; Q64-K67 PolarHBondContact O-N 3.11Å; Q64-T68 PolarHBondContact O-N 3.07Å; Q64-T68 PolarHBondContact O-OG1 3Å
65I98.2Very high98.2Very high61 Ų6162.6 Ų62.631%0.31331%0.311SS..Hα-helixtrans-57.5-46173.3-69.8166.7000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.91Å; R61-I65 WeakPolarHBondContact O-CG1 3.49Å; R61-I65 PolarHBondContact O-N 3.35Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.83Å; I65-T68 PolarHBondContact O-N 2.85Å; I65-N69 WeakPolarHBondContact O-CB 3.06Å; I65-N69 PolarHBondContact O-N 2.04Å; I65-N69 PolarHBondContact O-ND2 3.44Å
66S98.6Very high98.3Very high1 Ų164.5 Ų64.51%0.00732%0.315CS..Hα-helixtrans-64.8-36.9179.6-57.60000112.7F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.43Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; E62-S66 WeakPolarHBondContact O-CB 3.17Å; E62-S66 PolarHBondContact O-N 3.39Å; E62-S66 PolarHBondContact O-OG 3.04Å; T63-S66 PolarHBondContact O-N 2.81Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3Å; S66-N69 PolarHBondContact O-N 2.71Å; S66-T70 PolarHBondContact O-N 3.44Å; S66-T70 PolarHBondContact O-OG1 2.96Å
67K98.4Very high98.3Very high95 Ų9560.7 Ų60.741%0.41329%0.29SS..Hα-helixtrans-67.2-42.8174.1-73.4177.8179.1175.80112.2F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 4.23Å; P42-K67 VanDerWaalsContact O-CE 3.3Å; P42-K67 WeakPolarHBondContact O-CE 3.03Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.11Å; T63-K67 PolarHBondContact O-N 3.17Å; Q64-K67 PolarHBondContact O-N 3.11Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.83Å; K67-T70 WeakPolarHBondContact O-CB 3.43Å; K67-T70 PolarHBondContact O-N 2.99Å; K67-Q71 PolarHBondContact O-N 3.05Å
68T98.5Very high98.3Very high71 Ų7160.4 Ų60.444%0.43628%0.283SS..Hα-helixtrans-60.4-48173.8-61.40000110.5Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.07Å; Q64-T68 PolarHBondContact O-OG1 3Å; I65-T68 PolarHBondContact O-N 2.85Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.02Å; T68-Q71 WeakPolarHBondContact O-CB 3.48Å; T68-Q71 PolarHBondContact O-N 2.82Å; T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.14Å
69N98.4Very high98.3Very high26 Ų2660.4 Ų60.414%0.13929%0.286CS..Hα-helixtrans-60.1-36.4177.2-76.4-30.3000112.3Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 HydrophobicContact CE2-CB 4.48Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.39Å; Y8-N69 PolarHBondContact OH-ND2 2.99Å; F21-N69 HydrophobicContact CE1-CB 3.88Å; F21-N69 HydrophobicContact CE2-CB 4.36Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; I65-N69 WeakPolarHBondContact O-CB 3.06Å; I65-N69 PolarHBondContact O-N 2.04Å; I65-N69 PolarHBondContact O-ND2 3.44Å; S66-N69 PolarHBondContact O-N 2.71Å; N69-Q71 PolarHBondContact O-N 3.32Å; N69-T72 PolarHBondContact O-N 3.46Å; N69-Y73 HydrophobicContact CB-CD2 4.32Å; N69-Y73 HydrophobicContact CB-CE2 4.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.3Å; N69-Y73 PolarHBondContact O-N 2.87Å
70T98.4Very high98.2Very high14 Ų1458.9 Ų58.99%0.08628%0.282CS..Hα-helixtrans-55.3-39.2174.4-58.50000111.9F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.23Å; S66-T70 PolarHBondContact O-N 3.44Å; S66-T70 PolarHBondContact O-OG1 2.96Å; K67-T70 WeakPolarHBondContact O-CB 3.43Å; K67-T70 PolarHBondContact O-N 2.99Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.02Å; T70-R74 PolarHBondContact O-N 3.3Å
71Q98.1Very high98.2Very high87 Ų8754.7 Ų54.741%0.40726%0.26SS..Hα-helixtrans-74.7-45.3176.1-58.2-52.7-48.200112K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.05Å; T68-Q71 WeakPolarHBondContact O-CB 3.48Å; T68-Q71 PolarHBondContact O-N 2.82Å; N69-Q71 PolarHBondContact O-N 3.32Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.32Å; Q71-R74 PolarHBondContact O-N 2.82Å; Q71-E75 PolarHBondContact O-N 3.41Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T98.2Very high98.2Very high56 Ų5655.7 Ų55.734%0.34426%0.263SS..Hα-helixtrans-56.6-46.1178.2-57.30000111.9T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.14Å; N69-T72 PolarHBondContact O-N 3.46Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.05Å; T72-E75 PolarHBondContact O-N 2.89Å; T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.94Å; T72-N76 PolarHBondContact O-OD1 3.49Å
73Y98.1Very high98.1Very high6 Ų656.9 Ų56.92%0.02427%0.267CS..Hα-helixtrans-72.5-27.2-178.8-82.1-94000113.5Y8 A10 F21 N69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CD2-CE2 3.69Å; Y8-Y73 AromaticContact CD2-CZ 3.8Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.36Å; Y8-Y73 HydrophobicContact CE2-CE2 4.29Å; A10-Y73 HydrophobicContact CB-CD1 3.9Å; A10-Y73 HydrophobicContact CB-CG 4.04Å; F21-Y73 HydrophobicContact CD2-CD2 4.24Å; F21-Y73 HydrophobicContact CD2-CG 4.18Å; F21-Y73 AromaticContact CE2-CD2 3.58Å; F21-Y73 HydrophobicContact CE2-CD2 3.58Å; F21-Y73 AromaticContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CE2 3.99Å; F21-Y73 AromaticContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CZ-CD2 4.3Å; F21-Y73 HydrophobicContact CZ-CE2 4.47Å; N69-Y73 HydrophobicContact CB-CD2 4.32Å; N69-Y73 HydrophobicContact CB-CE2 4.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.3Å; N69-Y73 PolarHBondContact O-N 2.87Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 2.85Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 2.98Å; Y73-L77 WeakPolarHBondContact O-CG 3.17Å; Y73-L77 PolarHBondContact O-N 2.63Å; Y73-I94 HydrophobicContact CD1-CB 4.22Å; Y73-I94 HydrophobicContact CD1-CG2 3.71Å; Y73-I94 HydrophobicContact CE1-CG2 3.61Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 VanDerWaalsContact OH-CB 3.27Å; Y73-R96 WeakPolarHBondContact OH-CB 3.14Å; Y73-R96 WeakPolarHBondContact OH-CD 3.34Å
74R98Very high98.1Very high48 Ų4859.2 Ų59.218%0.18128%0.275CS..Hα-helixtrans-61.5-43.8169.4177.3-169.1-60.4-176.4-11.8111.1E18 P19 T70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-CZ 3.47Å; E18-R74 WeakPolarHBondContact OE2-CD 3.22Å; E18-R74 IonicContact OE2-CZ 3.13Å; E18-R74 IonicContact OE2-NE 3.39Å; E18-R74 PolarHBondContact OE2-NE 2.99Å; E18-R74 IonicContact OE2-NH1 3.71Å; E18-R74 IonicContact OE2-NH2 3.53Å; P19-R74 HydrophobicContact CG-CB 4.45Å; P19-R74 HydrophobicContact CG-CG 4.16Å; T70-R74 PolarHBondContact O-N 3.3Å; Q71-R74 WeakPolarHBondContact O-CB 3.32Å; Q71-R74 PolarHBondContact O-N 2.82Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.05Å; R74-R78 PolarHBondContact O-N 3.42Å
75E98.1Very high98Very high121 Ų12161.2 Ų61.257%0.56529%0.289SS*.Hα-helixtrans-69.8-37176.1-66.9-178.7174.200112.4Q71 T72 Y73 R78 T79Q71-E75 PolarHBondContact O-N 3.41Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 2.89Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-R78 PolarHBondContact O-N 3.21Å; E75-T79 PolarHBondContact O-N 3.22Å; E75-T79 PolarHBondContact O-OG1 3.24Å; E75-T79 VanDerWaalsContact O-OG1 3.07Å
76N98.2Very high98Very high68 Ų6861.4 Ų61.436%0.36429%0.289SS..Hα-helixtrans-62.9-41.6175.2-68.4-11.6000111.4T72 Y73 R78 T79 A80 I94T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 2.94Å; T72-N76 PolarHBondContact O-OD1 3.49Å; Y73-N76 PolarHBondContact O-N 2.98Å; N76-R78 PolarHBondContact O-N 2.78Å; N76-T79 PolarHBondContact O-N 3.16Å; N76-T79 VanDerWaalsContact O-N 3.12Å; N76-A80 WeakPolarHBondContact O-CB 3.28Å; N76-A80 PolarHBondContact O-N 3.1Å; N76-I94 HydrophobicContact CB-CD1 3.71Å
77L98.3Very high97.8Very high5 Ų565.1 Ų65.13%0.02632%0.315CS..Hα-helixtrans-58.2-45.8173.9-78.8164.1000111.5A10 P19 Y73 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.08Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.76Å; Y73-L77 WeakPolarHBondContact O-CG 3.17Å; Y73-L77 PolarHBondContact O-N 2.63Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.71Å; L77-A80 PolarHBondContact O-N 3.2Å; L77-L81 WeakPolarHBondContact O-CG 3.03Å; L77-L81 PolarHBondContact O-N 3.17Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.19Å; L77-I94 HydrophobicContact CB-CD1 4.49Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.86Å; L77-I94 HydrophobicContact CG-CD1 3.94Å; L77-I94 HydrophobicContact CG-CG1 4.3Å; L77-Y117 HydrophobicContact CD2-CE2 4.49Å
78R97.3Very high97.4Very high135 Ų13568.6 Ų68.651%0.50933%0.332SS..Hα-helixtrans-63-35.1175.7-67.5175.9-177.8168.11112.4R74 E75 N76R74-R78 PolarHBondContact O-N 3.42Å; E75-R78 PolarHBondContact O-N 3.21Å; N76-R78 PolarHBondContact O-N 2.78Å
79T98Very high97.2Very high32 Ų3269.3 Ų69.320%0.19635%0.346CS..Hα-helixtrans-72.1-42.2177.8-63.30000111.8E75 N76 L77 L81 R82 Y83E75-T79 PolarHBondContact O-N 3.22Å; E75-T79 PolarHBondContact O-OG1 3.24Å; E75-T79 VanDerWaalsContact O-OG1 3.07Å; N76-T79 PolarHBondContact O-N 3.16Å; N76-T79 VanDerWaalsContact O-N 3.12Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.71Å; T79-L81 PolarHBondContact O-N 2.66Å; T79-R82 WeakPolarHBondContact O-CB 3.32Å; T79-R82 PolarHBondContact O-N 2.88Å; T79-R82 VanDerWaalsContact O-N 3.14Å; T79-R82 PolarHBondContact OG1-NH2 2.91Å; T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.33Å; T79-Y83 HydrophobicContact CG2-CE1 3.73Å; T79-Y83 HydrophobicContact CG2-CE2 3.85Å; T79-Y83 PolarHBondContact O-N 3.27Å
80A97.7Very high96.9Very high8 Ų869.1 Ų69.17%0.06635%0.35CS..Hα-helixtrans-59.5-45.4176.300000111.3N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.28Å; N76-A80 PolarHBondContact O-N 3.1Å; L77-A80 PolarHBondContact O-N 3.2Å; A80-R82 PolarHBondContact O-N 3.12Å; A80-R82 VanDerWaalsContact O-N 3.17Å; A80-Y83 PolarHBondContact O-N 2.93Å; A80-Y84 VanDerWaalsContact O-CD2 3.28Å; A80-Y84 WeakPolarHBondContact O-CD2 3.39Å; A80-Y84 PolarHBondContact O-N 2.9Å; A80-Y117 HydrophobicContact CB-CD2 4.08Å; A80-Y117 HydrophobicContact CB-CE1 4.1Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å
81L97.4Very high96.8Very high26 Ų2671.9 Ų71.914%0.13637%0.37CS..Hα-helixtrans-50.6-43.6174.2-73.7175.8000112.4L77 T79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.03Å; L77-L81 PolarHBondContact O-N 3.17Å; L77-L81 VanDerWaalsContact O-N 3.1Å; T79-L81 PolarHBondContact O-N 2.66Å; L81-N85 WeakPolarHBondContact O-CA 3.23Å; L81-N85 PolarHBondContact O-N 2.83Å; L81-Q86 HydrophobicContact CD2-CB 3.71Å; L81-Q86 PolarHBondContact O-N 2.82Å; L81-E88 HydrophobicContact CD1-CG 4.48Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.18Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.09Å
82R97.5Very high96.8Very high164 Ų16468.5 Ų68.562%0.61935%0.354SS*.Hα-helixtrans-69.4-42.6177.9-67.5-176-65.4-138.8-1.4112.6T79 A80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.32Å; T79-R82 PolarHBondContact O-N 2.88Å; T79-R82 VanDerWaalsContact O-N 3.14Å; T79-R82 PolarHBondContact OG1-NH2 2.91Å; A80-R82 PolarHBondContact O-N 3.12Å; A80-R82 VanDerWaalsContact O-N 3.17Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.86Å; R82-N85 PolarHBondContact O-N 2.85Å
83Y97.9Very high96.9Very high47 Ų4768.4 Ų68.418%0.18435%0.351CS..Hα-helixtrans-63.6-35.2-179.8-71.4-3.4000112.4T79 A80 Y122 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.33Å; T79-Y83 HydrophobicContact CG2-CE1 3.73Å; T79-Y83 HydrophobicContact CG2-CE2 3.85Å; T79-Y83 PolarHBondContact O-N 3.27Å; A80-Y83 PolarHBondContact O-N 2.93Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.16Å; Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.02Å; Y83-I141 HydrophobicContact CE2-CB 4.17Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.43Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.49Å; Y83-K145 PolarHBondContact OH-NZ 3.45Å
84Y97.8Very high96.9Very high62 Ų6268.9 Ų68.924%0.24335%0.354CS..THydrogen-bonded Turntrans-96.53.8179.8-67.6-74.3000114.2A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.28Å; A80-Y84 WeakPolarHBondContact O-CD2 3.39Å; A80-Y84 PolarHBondContact O-N 2.9Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.86Å; Y84-Q86 PolarHBondContact O-N 2.82Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.41Å; Y84-Y117 HydrophobicContact CD2-CE1 3.41Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.41Å; Y84-Y117 AromaticContact CE2-CD1 3.35Å; Y84-Y117 HydrophobicContact CE2-CD1 3.35Å; Y84-Y117 AromaticContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CG 4.26Å; Y84-Y117 HydrophobicContact CG-CE1 4.22Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.23Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.3Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.32Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 3.33Å; Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.96Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å
85N97.1Very high96.9Very high152 Ų15270.4 Ų70.481%0.81336%0.363SS*.THydrogen-bonded Turntrans51.740.1-176-56.8-61.2000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.23Å; L81-N85 PolarHBondContact O-N 2.83Å; R82-N85 PolarHBondContact O-N 2.85Å
86Q97.1Very high97Very high65 Ų6567 Ų6730%0.30435%0.345SS..  trans-91.8152.2-177.8-71.4166.4-3600111.9L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.71Å; L81-Q86 PolarHBondContact O-N 2.82Å; Y84-Q86 PolarHBondContact O-N 2.82Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.84Å; Q86-H92 PolarHBondContact OE1-CE1 2.77Å; Q86-Y117 PolarHBondContact OE1-OH 3.08Å
87S94.5Very high97Very high80 Ų8065.2 Ų65.256%0.55933%0.334SS*.  trans-76.4148.5177.970.60000112.5A89 G90S87-A89 PolarHBondContact O-N 2.76Å; S87-A89 VanDerWaalsContact O-N 3.14Å; S87-G90 PolarHBondContact O-N 2.66Å
88E91.7Very high97Very high167 Ų16766 Ų6678%0.7834%0.337SS*.THydrogen-bonded Turntrans-67.8-11.3175-60.4-172167.700114.4P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; L81-E88 HydrophobicContact CD1-CG 4.48Å; E88-G90 VanDerWaalsContact C-N 3.28Å
89A92.7Very high97.1Very high86 Ų8659.6 Ų59.671%0.71131%0.313SS*.THydrogen-bonded Turntrans-75.4-17.4177.500000113.2S87S87-A89 PolarHBondContact O-N 2.76Å; S87-A89 VanDerWaalsContact O-N 3.14Å
90G93.1Very high97.1Very high22 Ų2258 Ų5823%0.22730%0.304CS..SBendtrans-79.2141.6-179.500000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.41Å; S87-G90 PolarHBondContact O-N 2.66Å; E88-G90 VanDerWaalsContact C-N 3.28Å; G90-H92 PolarHBondContact O-CD2 3.11Å
91S96.8Very high97.2Very high73 Ų7359.1 Ų59.151%0.5131%0.308SS..  trans-86130.7165.5-177.90000108.8S12S12-S91 PolarHBondContact O-OG 2.84Å
92H98.3Very high97.2Very high15 Ų1558 Ų587%0.06930%0.302CS..  trans-133.9152.2-174.1-64.3-79.2000110.4M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.4Å; S12-H92 PolarHBondContact N-O 3.18Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 3.42Å; L77-H92 HydrophobicContact CD2-CB 4.19Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.18Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.09Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.84Å; Q86-H92 PolarHBondContact OE1-CE1 2.77Å; G90-H92 PolarHBondContact O-CD2 3.11Å; H92-Y117 HydrophobicContact CB-CE2 3.91Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.85Å; H92-Y117 PolarHBondContact ND1-OH 3.12Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 2.97Å; H92-D118 IonicContact CG-OD1 3.9Å; H92-D118 IonicContact CG-OD2 3.03Å; H92-D118 IonicContact ND1-OD1 2.9Å; H92-D118 IonicContact ND1-OD2 3.74Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å
93I98.6Very high97.2Very high55 Ų5550.3 Ų50.328%0.28227%0.274SS..EExtended strand (participates in β ladder)trans-127.3129.6-176-62.7172000109.5T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 4.01Å; A10-I93 CarbonylContact O-C 3.57Å; A10-I93 WeakPolarHBondContact O-CA 3.33Å; M11-I93 HydrophobicContact CB-CG1 4.17Å; M11-I93 HydrophobicContact CG-CD1 4.43Å; M11-I93 HydrophobicContact CG-CG1 3.91Å; M11-I93 HydrophobicContact SD-CD1 4.4Å; I93-Q95 HydrophobicContact CG2-CG 3.82Å; I93-Y117 WeakPolarHBondContact O-CA 3.37Å; I93-Y117 WeakPolarHBondContact O-CD2 3.4Å; I93-D118 PolarHBondContact N-OD1 3.1Å; I93-D118 PolarHBondContact O-N 3.48Å
94I98.8Very high97.1Very high15 Ų1553.9 Ų53.98%0.07730%0.304CS..EExtended strand (participates in β ladder)trans-106.3134162-66.8173000108T9 A10 Y73 N76 L77 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.24Å; A10-I94 PolarHBondContact N-O 3.21Å; A10-I94 PolarHBondContact O-N 2.84Å; Y73-I94 HydrophobicContact CD1-CB 4.22Å; Y73-I94 HydrophobicContact CD1-CG2 3.71Å; Y73-I94 HydrophobicContact CE1-CG2 3.61Å; N76-I94 HydrophobicContact CB-CD1 3.71Å; L77-I94 HydrophobicContact CB-CD1 4.49Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.86Å; L77-I94 HydrophobicContact CG-CD1 3.94Å; L77-I94 HydrophobicContact CG-CG1 4.3Å; I94-A116 WeakPolarHBondContact CA-O 3.42Å; I94-Y117 HydrophobicContact CG1-CD2 3.63Å; I94-Y117 HydrophobicContact CG1-CE2 4.08Å
95Q98.8Very high96.9Very high81 Ų8155.2 Ų55.238%0.37932%0.315SS..EExtended strand (participates in β ladder)trans-121.3144.5172-66.6172.8-86.200109.6Y8 T9 I93 D115 A116Y8-Q95 VanDerWaalsContact O-CA 3.3Å; Y8-Q95 WeakPolarHBondContact O-CA 3.17Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å; I93-Q95 HydrophobicContact CG2-CG 3.82Å; Q95-D115 CarbonylContact O-C 3.52Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.5Å; Q95-A116 HydrophobicContact CB-CB 4.26Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.91Å
96R98.8Very high96.8Very high50 Ų5048.6 Ų48.619%0.18928%0.283CS..EExtended strand (participates in β ladder)trans-130.1137.7169.3-174.7172.9172.7-171.7-5.4109.9F7 Y8 Y73 Y98 D113 Q114 D115F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; Y8-R96 PolarHBondContact N-O 2.84Å; Y8-R96 PolarHBondContact O-N 3.1Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 VanDerWaalsContact OH-CB 3.27Å; Y73-R96 WeakPolarHBondContact OH-CB 3.14Å; Y73-R96 WeakPolarHBondContact OH-CD 3.34Å; R96-Y98 HydrophobicContact CG-CD1 4.24Å; R96-D113 IonicContact CZ-OD1 2.74Å; R96-D113 IonicContact NE-OD1 3.83Å; R96-D113 PolarHBondContact NE-OD1 3.44Å; R96-D113 IonicContact NE-OD2 3.8Å; R96-D113 IonicContact NH2-OD1 3.37Å; R96-D113 PolarHBondContact NH2-OD1 2.93Å; R96-D113 IonicContact NH2-OD2 2.9Å; R96-Q114 CarbonylContact C-O 3.5Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.35Å; R96-D115 WeakPolarHBondContact CB-OD1 3.44Å; R96-D115 WeakPolarHBondContact CD-OD1 3.41Å; R96-D115 WeakPolarHBondContact CG-OD1 3.3Å
97M98.8Very high96.8Very high29 Ų2953.5 Ų53.514%0.14330%0.299CS..EExtended strand (participates in β ladder)trans-122.4127.6166.1-177.7-77.6-63.600108.6R5 Y6 F7 Y112 D113 Q114R5-M97 PolarHBondContact NH1-SD 3.28Å; Y6-M97 WeakPolarHBondContact O-CA 3.07Å; F7-M97 HydrophobicContact CD1-CB 3.96Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 3.98Å; M97-Y112 HydrophobicContact CE-CD1 4.19Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.33Å; M97-Q114 HydrophobicContact CE-CB 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 PolarHBondContact N-O 2.92Å; M97-Q114 PolarHBondContact O-N 2.9Å
98Y98.8Very high96.9Very high22 Ų2252 Ų529%0.08628%0.284CS..EExtended strand (participates in β ladder)trans-144.3159.3173.472.9-84.9000110.8R5 Y6 Y8 R96 Y112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.37Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.74Å; Y6-Y98 HydrophobicContact CD2-CE2 3.74Å; Y6-Y98 AromaticContact CD2-CZ 3.73Å; Y6-Y98 HydrophobicContact CG-CE1 4.22Å; Y6-Y98 HydrophobicContact CG-CE2 4.2Å; Y6-Y98 AromaticContact CG-CZ 3.71Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.9Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å; Y8-Y98 HydrophobicContact CD1-CE1 4.16Å; Y8-Y98 HydrophobicContact CD2-CE1 4.49Å; Y8-Y98 AromaticContact CE1-CE1 3.52Å; Y8-Y98 HydrophobicContact CE1-CE1 3.52Å; Y8-Y98 AromaticContact CE2-CE1 3.93Å; Y8-Y98 HydrophobicContact CE2-CE1 3.93Å; Y8-Y98 AromaticContact CZ-CE1 3.41Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.41Å; Y8-Y98 AromaticContact CZ-CZ 3.86Å; Y8-Y98 PolarHBondContact OH-OH 2.73Å; R96-Y98 HydrophobicContact CG-CD1 4.24Å; Y98-Y112 WeakPolarHBondContact CA-O 3.08Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.46Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.32Å; Y98-Y158 AromaticContact CD2-CE1 3.78Å; Y98-Y158 HydrophobicContact CD2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CE1 3.74Å; Y98-Y158 HydrophobicContact CE2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å
99G98.8Very high97.2Very high0 Ų049.5 Ų49.50%028%0.275CS..EExtended strand (participates in β ladder)trans155.3-170.5-179.200000113.3M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.27Å; G99-G111 CarbonylContact O-C 3.47Å; G99-Y112 PolarHBondContact N-O 3.41Å; G99-Y112 VanDerWaalsContact N-O 3.07Å; G99-Y112 PolarHBondContact O-N 2.91Å; G99-L159 WeakPolarHBondContact O-CD2 3.29Å
100C98.8Very high97.5Very high0 Ų049.2 Ų49.20%026%0.256CS..EExtended strand (participates in β ladder)trans-137.7146.4-173.7510000111.4S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.31Å; M4-C100 PolarHBondContact N-O 2.86Å; M4-C100 PolarHBondContact O-N 3.29Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 2.92Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.91Å; C100-C163 WeakPolarHBondContact SG-CB 3.48Å; C100-C163 PolarHBondContact SG-O 2.83Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.16Å
101D98.7Very high97.8Very high30 Ų3048.4 Ų48.416%0.1625%0.247CC..EExtended strand (participates in β ladder)trans-107.7137.7168.5-57.6-16.8000108.7H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.48Å; H2-D101 WeakPolarHBondContact O-CA 3.25Å; S3-D101 WeakPolarHBondContact CB-OD1 3.38Å; R5-D101 IonicContact CZ-OD1 2.71Å; R5-D101 IonicContact NE-OD1 3.54Å; R5-D101 PolarHBondContact NE-OD1 2.67Å; R5-D101 IonicContact NH2-OD1 2.63Å; R5-D101 PolarHBondContact NH2-OD1 2.88Å; R5-D101 IonicContact NH2-OD2 3.57Å; R5-D101 PolarHBondContact NH2-OD2 2.87Å; D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.82Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 3.23Å; D101-Y112 HydrophobicContact CB-CE2 4.46Å; D101-Y112 VanDerWaalsContact CG-CE2 3.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.19Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 3.4Å
102V98.5Very high97.9Very high2 Ų246.6 Ų46.61%0.01223%0.229CC..EExtended strand (participates in β ladder)trans-122.2144.6178.3-60.20000112.1S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.56Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 3.31Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.33Å; V102-R107 WeakPolarHBondContact CB-O 3.46Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.56Å; V102-L167 HydrophobicContact CG2-CG 4.23Å
103G97.4Very high97.9Very high3 Ų346 Ų463%0.03123%0.226CC..  trans-75.2174.917700000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 3.39Å; G103-G106 WeakPolarHBondContact O-CA 3.37Å; G103-G106 PolarHBondContact O-N 2.95Å; G103-R107 PolarHBondContact N-O 3.44Å
104P94.9Very high97.9Very high123 Ų12347.1 Ų47.180%0.79923%0.231SC*.THydrogen-bonded Turntrans-59.4-25.9173.5-22.534000113.6G106P104-G106 PolarHBondContact O-N 3.46Å
105D94.8Very high97.9Very high89 Ų8947.4 Ų47.448%0.47623%0.233SC..THydrogen-bonded Turntrans-81.23.8173.872-19.6000113.1G103 R107G103-D105 PolarHBondContact O-N 3.39Å; D105-R107 PolarHBondContact O-N 2.94Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.19Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; D105-R107 IonicContact OD2-CZ 3.59Å; D105-R107 IonicContact OD2-NE 3.7Å; D105-R107 IonicContact OD2-NH1 2.94Å; D105-R107 PolarHBondContact OD2-NH1 2.87Å
106G93.7Very high97.9Very high14 Ų1444.4 Ų44.414%0.14422%0.221CC..SBendtrans72.72.3-17900000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.37Å; G103-G106 PolarHBondContact O-N 2.95Å; P104-G106 PolarHBondContact O-N 3.46Å; G106-V164 WeakPolarHBondContact O-CG1 3.39Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.97Å; G106-R168 PolarHBondContact O-NH2 3.49Å
107R97.1Very high97.9Very high168 Ų16842.7 Ų42.763%0.63422%0.215SC*.  trans-78.1151.8178.7-67.3-170.4175106-5.7111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.33Å; V102-R107 WeakPolarHBondContact CB-O 3.46Å; G103-R107 PolarHBondContact N-O 3.44Å; D105-R107 PolarHBondContact O-N 2.94Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 VanDerWaalsContact OD1-N 3.08Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.19Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; D105-R107 IonicContact OD2-CZ 3.59Å; D105-R107 IonicContact OD2-NE 3.7Å; D105-R107 IonicContact OD2-NH1 2.94Å; D105-R107 PolarHBondContact OD2-NH1 2.87Å; R107-L109 PolarHBondContact O-N 3.25Å
108L98.3Very high97.9Very high49 Ų4944.3 Ų44.326%0.25722%0.224SC..EExtended strand (participates in β ladder)trans-58.1125.4174.1-175.569.7000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.27Å; L108-L129 HydrophobicContact CD2-CD1 4.15Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 3.9Å
109L98.1Very high97.8Very high114 Ų11446 Ų4660%0.59725%0.249SC*.EExtended strand (participates in β ladder)trans-94.9-42.9167.9-68177.5000110.8D101 R107D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.82Å; R107-L109 PolarHBondContact O-N 3.25Å
110R98.1Very high97.8Very high80 Ų8053.6 Ų53.630%0.30228%0.282SS..EExtended strand (participates in β ladder)trans-157138.7-177.3-175.6163.4174.7140.78.8112.1C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 2.92Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 3.23Å; L108-R110 WeakPolarHBondContact CD1-O 3.27Å; R110-Y112 HydrophobicContact CB-CE2 3.91Å; R110-Y112 VanDerWaalsContact CD-OH 3.28Å; R110-Y112 WeakPolarHBondContact CD-OH 3.48Å; R110-Y112 HydrophobicContact CG-CD2 4.22Å; R110-Y112 HydrophobicContact CG-CE1 4.07Å; R110-Y112 HydrophobicContact CG-CE2 3.57Å; R110-E127 IonicContact CZ-OE1 2.77Å; R110-E127 IonicContact NH1-OE1 3.63Å; R110-E127 PolarHBondContact NH1-OE1 2.63Å; R110-E127 IonicContact NH1-OE2 2.66Å; R110-E127 PolarHBondContact NH1-OE2 3.17Å; R110-E127 IonicContact NH2-OE1 3.73Å; R110-E127 PolarHBondContact NH2-OE1 3.42Å
111G98.6Very high97.8Very high4 Ų460.1 Ų60.14%0.04132%0.316CS..EExtended strand (participates in β ladder)trans-103154.4167.200000111.5G99G99-G111 CarbonylContact O-C 3.47Å
112Y98.8Very high97.8Very high36 Ų3660 Ų6014%0.14131%0.314CS..EExtended strand (participates in β ladder)trans-135.9140.5-180-57.4-97.5000110.2R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CD2 3.42Å; R5-Y112 PolarHBondContact NH2-OH 3.16Å; M97-Y112 HydrophobicContact CE-CD1 4.19Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; Y98-Y112 WeakPolarHBondContact CA-O 3.08Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.46Å; G99-Y112 PolarHBondContact N-O 3.41Å; G99-Y112 VanDerWaalsContact N-O 3.07Å; G99-Y112 PolarHBondContact O-N 2.91Å; D101-Y112 HydrophobicContact CB-CE2 4.46Å; D101-Y112 VanDerWaalsContact CG-CE2 3.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.19Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 3.4Å; R110-Y112 HydrophobicContact CB-CE2 3.91Å; R110-Y112 VanDerWaalsContact CD-OH 3.28Å; R110-Y112 WeakPolarHBondContact CD-OH 3.48Å; R110-Y112 HydrophobicContact CG-CD2 4.22Å; R110-Y112 HydrophobicContact CG-CE1 4.07Å; R110-Y112 HydrophobicContact CG-CE2 3.57Å
113D98.8Very high97.8Very high1 Ų160 Ų601%0.00531%0.314CS..EExtended strand (participates in β ladder)trans-153.5112.4164.1-168.870.8000108.2R96 M97 Y98 L125 L155R96-D113 IonicContact CZ-OD1 2.74Å; R96-D113 IonicContact NE-OD1 3.83Å; R96-D113 PolarHBondContact NE-OD1 3.44Å; R96-D113 IonicContact NE-OD2 3.8Å; R96-D113 IonicContact NH2-OD1 3.37Å; R96-D113 PolarHBondContact NH2-OD1 2.93Å; R96-D113 IonicContact NH2-OD2 2.9Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.33Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.32Å; D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.12Å; D113-L125 PolarHBondContact O-N 3.49Å; D113-L155 HydrophobicContact CB-CD1 4.11Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.39Å
114Q98.7Very high97.9Very high79 Ų7961 Ų6137%0.36932%0.322SS..EExtended strand (participates in β ladder)trans-142.1129.4-172.5-58.4-178.4-21.600110R96 M97 A124R96-Q114 CarbonylContact C-O 3.5Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.35Å; M97-Q114 HydrophobicContact CE-CB 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 PolarHBondContact N-O 2.92Å; M97-Q114 PolarHBondContact O-N 2.9Å; Q114-A124 HydrophobicContact CB-CB 4.4Å; Q114-A124 HydrophobicContact CG-CB 3.83Å
115D98.8Very high98.1Very high22 Ų2255.6 Ų55.612%0.11829%0.286CS..EExtended strand (participates in β ladder)trans-110.7146.1175.4-69.2-43.7000111.1Q95 R96 Y122 I123 W146Q95-D115 CarbonylContact O-C 3.52Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.5Å; R96-D115 WeakPolarHBondContact CB-OD1 3.44Å; R96-D115 WeakPolarHBondContact CD-OD1 3.41Å; R96-D115 WeakPolarHBondContact CG-OD1 3.3Å; D115-Y122 HydrophobicContact CB-CD1 4.34Å; D115-Y122 WeakPolarHBondContact O-CB 3.17Å; D115-Y122 PolarHBondContact O-N 2.97Å; D115-I123 HydrophobicContact CB-CG2 4.13Å; D115-I123 PolarHBondContact N-O 2.9Å; D115-I123 PolarHBondContact O-N 2.75Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.43Å
116A98.9Very high98.3Very high17 Ų1753.4 Ų53.414%0.1427%0.274CS..EExtended strand (participates in β ladder)trans-127.6148.5173.100000110.7I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.42Å; Q95-A116 HydrophobicContact CB-CB 4.26Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.91Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.37Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.5Å
117Y98.8Very high98.5Very high14 Ų1459.1 Ų59.16%0.05530%0.297CS..EExtended strand (participates in β ladder)trans-126.8126.5174.1-173.2-121.9000110.4L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.49Å; A80-Y117 HydrophobicContact CB-CD2 4.08Å; A80-Y117 HydrophobicContact CB-CE1 4.1Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.41Å; Y84-Y117 HydrophobicContact CD2-CE1 3.41Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.41Å; Y84-Y117 AromaticContact CE2-CD1 3.35Å; Y84-Y117 HydrophobicContact CE2-CD1 3.35Å; Y84-Y117 AromaticContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CE1 3.64Å; Y84-Y117 HydrophobicContact CE2-CG 4.26Å; Y84-Y117 HydrophobicContact CG-CE1 4.22Å; Q86-Y117 PolarHBondContact OE1-OH 3.08Å; H92-Y117 HydrophobicContact CB-CE2 3.91Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.85Å; H92-Y117 PolarHBondContact ND1-OH 3.12Å; I93-Y117 WeakPolarHBondContact O-CA 3.37Å; I93-Y117 WeakPolarHBondContact O-CD2 3.4Å; I94-Y117 HydrophobicContact CG1-CD2 3.63Å; I94-Y117 HydrophobicContact CG1-CE2 4.08Å; Y117-G119 PolarHBondContact O-N 3.23Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 3.34Å; Y117-K120 PolarHBondContact O-N 2.9Å
118D98.4Very high98.6Very high64 Ų6455 Ų5534%0.34229%0.288SS..THydrogen-bonded Turntrans48.940.1-176.1-65.8-21.1000113.5H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 2.97Å; H92-D118 IonicContact CG-OD1 3.9Å; H92-D118 IonicContact CG-OD2 3.03Å; H92-D118 IonicContact ND1-OD1 2.9Å; H92-D118 IonicContact ND1-OD2 3.74Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å; I93-D118 PolarHBondContact N-OD1 3.1Å; I93-D118 PolarHBondContact O-N 3.48Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.32Å
119G97.8Very high98.6Very high58 Ų5853.2 Ų53.260%0.59828%0.278SS*.THydrogen-bonded Turntrans788.1177.200000115.2Y117Y117-G119 PolarHBondContact O-N 3.23Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.6Very high98.6Very high159 Ų15951.2 Ų51.269%0.69127%0.274SS*.EExtended strand (participates in β ladder)trans-113.8148.6174.7-62.7-178-178.8178.60110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.37Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.5Å; Y117-K120 PolarHBondContact N-O 3.34Å; Y117-K120 PolarHBondContact O-N 2.9Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.32Å; K120-Y122 PolarHBondContact O-N 2.74Å
121D98.8Very high98.6Very high137 Ų13749.1 Ų49.173%0.73327%0.271SS*.EExtended strand (participates in β ladder)trans-53.6137.1174.1-65.3-6.9000110.4A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 2.97Å
122Y98.8Very high98.6Very high26 Ų2649.5 Ų49.510%0.10227%0.272CS..EExtended strand (participates in β ladder)trans-115.5-65178.1-178.6-111.8000110.5Y83 Y84 D115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.16Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.23Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.3Å; D115-Y122 HydrophobicContact CB-CD1 4.34Å; D115-Y122 WeakPolarHBondContact O-CB 3.17Å; D115-Y122 PolarHBondContact O-N 2.97Å; K120-Y122 PolarHBondContact O-N 2.74Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 3.35Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.16Å; Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.67Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.28Å; Y122-T142 HydrophobicContact CE1-CG2 4.33Å; Y122-T142 PolarHBondContact OH-OG1 2.74Å
123I98.8Very high98.6Very high4 Ų451.6 Ų51.62%0.02129%0.288CS..EExtended strand (participates in β ladder)trans-148.3142.6178.3-163.2171.6000110.3D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.13Å; D115-I123 PolarHBondContact N-O 2.9Å; D115-I123 PolarHBondContact O-N 2.75Å; I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.32Å; I123-T142 HydrophobicContact CD1-CG2 4.09Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.37Å; I123-W146 HydrophobicContact CG2-CH2 4.16Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å
124A98.9Very high98.6Very high23 Ų2352.6 Ų52.619%0.1930%0.297CS..EExtended strand (participates in β ladder)trans-134.4136.9-179.800000111.4Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.4Å; Q114-A124 HydrophobicContact CG-CB 3.83Å; A124-W132 CarbonylContact O-C 3.51Å; A124-W132 WeakPolarHBondContact O-CA 3.44Å; A124-T133 PolarHBondContact N-O 3.31Å; A124-T133 PolarHBondContact O-N 2.93Å
125L98.9Very high98.6Very high9 Ų951.6 Ų51.65%0.04730%0.302CS..EExtended strand (participates in β ladder)trans-70.5128.6167.4-175.566.6000108.8D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.86Å; D113-L125 HydrophobicContact CB-CD2 4.12Å; D113-L125 PolarHBondContact O-N 3.49Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.14Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.25Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-A152 HydrophobicContact CD1-CB 3.94Å; L125-L155 HydrophobicContact CD2-CB 4.15Å; L125-L155 HydrophobicContact CD2-CD1 4.36Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å
126N98.8Very high98.6Very high43 Ų4353.1 Ų53.123%0.2331%0.311CS..  trans-74.4164.7179.1-67-28.1000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.83Å; N126-D128 VanDerWaalsContact O-N 3.12Å; N126-L129 PolarHBondContact O-N 3.38Å; N126-S131 WeakPolarHBondContact CB-O 3.38Å; N126-S131 WeakPolarHBondContact CB-OG 3.5Å; N126-S131 PolarHBondContact N-O 2.85Å; N126-S131 PolarHBondContact ND2-OG 3.01Å; N126-W132 PolarHBondContact ND2-N 3.45Å; N126-T133 PolarHBondContact ND2-OG1 3.42Å; N126-T133 PolarHBondContact OD1-OG1 3.48Å
127E98.1Very high98.5Very high134 Ų13457.5 Ų57.563%0.62634%0.336SS*.THydrogen-bonded Turntrans-60-24.6-177.9-68.2-179.6-154.700114.1R110 L129R110-E127 IonicContact CZ-OE1 2.77Å; R110-E127 IonicContact NH1-OE1 3.63Å; R110-E127 PolarHBondContact NH1-OE1 2.63Å; R110-E127 IonicContact NH1-OE2 2.66Å; R110-E127 PolarHBondContact NH1-OE2 3.17Å; R110-E127 IonicContact NH2-OE1 3.73Å; R110-E127 PolarHBondContact NH2-OE1 3.42Å; E127-L129 PolarHBondContact O-N 2.82Å
128D98.1Very high98.5Very high82 Ų8257.1 Ų57.144%0.43934%0.335SS..THydrogen-bonded Turntrans-70.9-7.2175.166.225.5000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 2.83Å; N126-D128 VanDerWaalsContact O-N 3.12Å; D128-S130 PolarHBondContact O-N 3.42Å; D128-S130 VanDerWaalsContact O-N 3.17Å; D128-S130 WeakPolarHBondContact OD1-CA 3.4Å; D128-S130 PolarHBondContact OD1-N 2.88Å; D128-S130 PolarHBondContact OD1-OG 2.77Å; D128-S130 PolarHBondContact OD2-OG 3.17Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.97Å; D128-S131 PolarHBondContact OD1-OG 2.85Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-OG 2.91Å
129L98.4Very high98.5Very high11 Ų1154.1 Ų54.16%0.05832%0.319CS..SBendtrans53.429.8-177.1-52.5-177.1000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; N126-L129 PolarHBondContact O-N 3.38Å; E127-L129 PolarHBondContact O-N 2.82Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.28Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130S98.2Very high98.6Very high72 Ų7254.9 Ų54.950%0.50331%0.307SS..SBendtrans-140.3-24.7-174.169.10000113.5D128D128-S130 PolarHBondContact O-N 3.42Å; D128-S130 VanDerWaalsContact O-N 3.17Å; D128-S130 WeakPolarHBondContact OD1-CA 3.4Å; D128-S130 PolarHBondContact OD1-N 2.88Å; D128-S130 PolarHBondContact OD1-OG 2.77Å; D128-S130 PolarHBondContact OD2-OG 3.17Å
131S98.4Very high98.6Very high36 Ų3650.3 Ų50.325%0.25229%0.29SS..  trans-121.8164.4-178.571.30000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.38Å; N126-S131 WeakPolarHBondContact CB-OG 3.5Å; N126-S131 PolarHBondContact N-O 2.85Å; N126-S131 PolarHBondContact ND2-OG 3.01Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.97Å; D128-S131 PolarHBondContact OD1-OG 2.85Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-OG 2.91Å
132W98.8Very high98.5Very high12 Ų1244.6 Ų44.65%0.04526%0.26CS..EExtended strand (participates in β ladder)trans-122.6146-174.5-60.794.4000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 CarbonylContact O-C 3.51Å; A124-W132 WeakPolarHBondContact O-CA 3.44Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.14Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.25Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; N126-W132 PolarHBondContact ND2-N 3.45Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.88Å; W132-W146 AromaticContact CD2-CE3 3.97Å; W132-W146 HydrophobicContact CD2-CE3 3.97Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CH2-CG1 4.49Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.18Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.41Å
133T98.8Very high98.5Very high80 Ų8045.1 Ų45.149%0.49126%0.263SS..EExtended strand (participates in β ladder)trans-108.4115.2164.7-65.10000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.32Å; A124-T133 PolarHBondContact N-O 3.31Å; A124-T133 PolarHBondContact O-N 2.93Å; N126-T133 PolarHBondContact ND2-OG1 3.42Å; N126-T133 PolarHBondContact OD1-OG1 3.48Å
134A98.8Very high98.5Very high22 Ų2252.4 Ų52.418%0.18229%0.29CS..EExtended strand (participates in β ladder)trans-95.4132.6174.500000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.37Å
135A98.6Very high98.5Very high59 Ų5957 Ų5749%0.48831%0.306SS..SBendtrans-75.4-30.8-175.800000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 2.97Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 3.35Å
136D98.4Very high98.5Very high54 Ų5459.4 Ų59.429%0.28932%0.315SS..SBendtrans-151.6-175.7-178.867.225.3000113.3Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.32Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.83Å; Y84-D136 PolarHBondContact OH-OD2 3.33Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.85Å; D136-A138 WeakPolarHBondContact OD1-CA 3.35Å; D136-A138 WeakPolarHBondContact OD1-CB 3.39Å; D136-A138 PolarHBondContact OD1-N 3.03Å; D136-A139 PolarHBondContact O-N 3.19Å; D136-A139 PolarHBondContact OD1-N 2.9Å; D136-Q140 WeakPolarHBondContact O-CG 3.43Å; D136-Q140 PolarHBondContact O-N 3.43Å
137T98.3Very high98.5Very high109 Ų10961.8 Ų61.867%0.66932%0.324SS*.Hα-helixtrans-65.4-28.2-17951.40000113.6
138A98.1Very high98.5Very high6 Ų659.6 Ų59.65%0.0533%0.329CS..Hα-helixtrans-71.6-45.5175.300000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.96Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.16Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.85Å; D136-A138 WeakPolarHBondContact OD1-CA 3.35Å; D136-A138 WeakPolarHBondContact OD1-CB 3.39Å; D136-A138 PolarHBondContact OD1-N 3.03Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.38Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.44Å; A138-I141 PolarHBondContact O-N 3.1Å
139A98.5Very high98.5Very high0 Ų058.5 Ų58.50%033%0.331CS..Hα-helixtrans-61.1-34.3174.600000113.1Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.67Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.28Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 3.19Å; D136-A139 PolarHBondContact OD1-N 2.9Å; A139-I141 PolarHBondContact O-N 3.45Å; A139-T142 WeakPolarHBondContact O-CA 3.25Å; A139-T142 WeakPolarHBondContact O-CB 3.17Å; A139-T142 PolarHBondContact O-N 3.16Å; A139-Q143 PolarHBondContact O-N 3.48Å
140Q98.8Very high98.5Very high75 Ų7565.5 Ų65.535%0.3536%0.357SS..Hα-helixtrans-60.2-28173.9-74.6173.29.800113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.43Å; D136-Q140 PolarHBondContact O-N 3.43Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.38Å; Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.02Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.5Very high98.5Very high62 Ų6263.4 Ų63.432%0.31834%0.341SS..Hα-helixtrans-67.2-43.1173.7-57.9168.8000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.02Å; Y83-I141 HydrophobicContact CE2-CB 4.17Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.43Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.49Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.44Å; A138-I141 PolarHBondContact O-N 3.1Å; A139-I141 PolarHBondContact O-N 3.45Å; I141-K145 WeakPolarHBondContact O-CG 3.41Å; I141-K145 PolarHBondContact O-N 3.45Å
142T98.5Very high98.5Very high17 Ų1762 Ų6210%0.10433%0.332CS..Hα-helixtrans-63.6-46.9174-67.90000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.33Å; Y122-T142 PolarHBondContact OH-OG1 2.74Å; I123-T142 HydrophobicContact CD1-CG2 4.09Å; A139-T142 WeakPolarHBondContact O-CA 3.25Å; A139-T142 WeakPolarHBondContact O-CB 3.17Å; A139-T142 PolarHBondContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 2.93Å; T142-K145 WeakPolarHBondContact O-CB 3.49Å; T142-K145 PolarHBondContact O-N 3.19Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.39Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.49Å; T142-W146 PolarHBondContact O-N 2.76Å
143Q98.8Very high98.5Very high38 Ų3866.6 Ų66.618%0.17835%0.354CS..Hα-helixtrans-51.4-53.4178.6176.1173.911.100111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.88Å; A134-Q143 HydrophobicContact CB-CB 4.37Å; A139-Q143 PolarHBondContact O-N 3.48Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.27Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.16Å; Q143-E147 PolarHBondContact NE2-OE1 3.39Å; Q143-E147 WeakPolarHBondContact O-CG 3.37Å; Q143-E147 PolarHBondContact O-N 3.18Å
144R98.8Very high98.5Very high157 Ų15769 Ų6959%0.59236%0.359SS*.Hα-helixtrans-59.5-38.9-179.6-68.1170.9-166.8153.57.8112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.02Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 2.93Å; R144-A148 WeakPolarHBondContact O-CB 3.48Å; R144-A148 PolarHBondContact O-N 3.2Å
145K98.3Very high98.5Very high119 Ų11969 Ų6952%0.51736%0.356SS..Hα-helixtrans-65.7-42.9176.2-72.3176.7176.4-177.90111.3Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.45Å; I141-K145 WeakPolarHBondContact O-CG 3.41Å; I141-K145 PolarHBondContact O-N 3.45Å; T142-K145 WeakPolarHBondContact O-CB 3.49Å; T142-K145 PolarHBondContact O-N 3.19Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.27Å; K145-A148 PolarHBondContact O-N 3.22Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.9Å
146W98.6Very high98.5Very high60 Ų6071.3 Ų71.323%0.22735%0.352CS..Hα-helixtrans-70.8-37.5-178.6-76.610.1000112.8D115 I123 W132 T142 Q143 A149 R150 V151D115-W146 WeakPolarHBondContact OD2-CH2 3.43Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.37Å; I123-W146 HydrophobicContact CG2-CH2 4.16Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å; W132-W146 AromaticContact CD2-CE3 3.97Å; W132-W146 HydrophobicContact CD2-CE3 3.97Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CZ2-CD2 4.3Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.39Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.49Å; T142-W146 PolarHBondContact O-N 2.76Å; Q143-W146 PolarHBondContact O-N 3.14Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.36Å; W146-R150 PolarHBondContact O-N 3.39Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.46Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.36Å
147E98.7Very high98.5Very high93 Ų9371.8 Ų71.844%0.43536%0.364SS..Hα-helixtrans-63.4-48.1171.7-72.2169.1172.400111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.16Å; Q143-E147 PolarHBondContact NE2-OE1 3.39Å; Q143-E147 WeakPolarHBondContact O-CG 3.37Å; Q143-E147 PolarHBondContact O-N 3.18Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 3.01Å; E147-R150 VanDerWaalsContact O-N 3.09Å
148A98.6Very high98.5Very high88 Ų8869.4 Ų69.473%0.72734%0.343SS*.Hα-helixtrans-61.3-34.8177.600000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.48Å; R144-A148 PolarHBondContact O-N 3.2Å; K145-A148 PolarHBondContact O-N 3.22Å
149A98.4Very high98.5Very high58 Ų5869.2 Ų69.248%0.47934%0.341SS..THydrogen-bonded Turntrans-90.84.1178.100000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 2.9Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.36Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 2.88Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.44Å
150R98.3Very high98.5Very high159 Ų15973.5 Ų73.560%0.636%0.361SS*.THydrogen-bonded Turntrans51.540.6-179.1-62.4175173.1-122.86.3113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.39Å; E147-R150 PolarHBondContact O-N 3.01Å; E147-R150 VanDerWaalsContact O-N 3.09Å; R150-A152 PolarHBondContact O-N 3.27Å; R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.27Å; R150-E153 IonicContact CZ-OE1 3.63Å; R150-E153 IonicContact NE-OE1 3.82Å; R150-E153 IonicContact NH1-OE1 2.78Å; R150-E153 PolarHBondContact NH1-OE1 3.04Å; R150-E153 IonicContact NH1-OE2 3.69Å; R150-E153 PolarHBondContact O-N 2.92Å
151V98.6Very high98.5Very high28 Ų2870.9 Ų70.917%0.1735%0.354CS..Hα-helixtrans-61.6-34.5-177.7176.30000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.49Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.46Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.36Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.44Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 2.85Å; V151-Q154 PolarHBondContact O-N 3.29Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.36Å; V151-L155 PolarHBondContact O-N 3.23Å; V151-L155 VanDerWaalsContact O-N 3.1Å
152A98.6Very high98.5Very high7 Ų771.7 Ų71.76%0.05836%0.359CS..Hα-helixtrans-59.6-37.1177.900000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.94Å; W132-A152 HydrophobicContact CZ2-CB 4.18Å; R150-A152 PolarHBondContact O-N 3.27Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 2.9Å; A152-L155 PolarHBondContact O-N 3.14Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.42Å; A152-R156 PolarHBondContact O-N 3.3Å
153E98.4Very high98.5Very high108 Ų10870.9 Ų70.951%0.50535%0.354SS..Hα-helixtrans-64-38.5177.9-62.8176.6-16400111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.27Å; R150-E153 IonicContact CZ-OE1 3.63Å; R150-E153 IonicContact NE-OE1 3.82Å; R150-E153 IonicContact NH1-OE1 2.78Å; R150-E153 PolarHBondContact NH1-OE1 3.04Å; R150-E153 IonicContact NH1-OE2 3.69Å; R150-E153 PolarHBondContact O-N 2.92Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 2.85Å; E153-A157 WeakPolarHBondContact O-CB 3.35Å; E153-A157 PolarHBondContact O-N 3.01Å
154Q97.9Very high98.5Very high131 Ų13169.5 Ų69.561%0.61235%0.348SS*.Hα-helixtrans-68.3-43.6177.7-60.617644.700111.5V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.29Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 2.9Å; Q154-A157 PolarHBondContact O-N 2.85Å; Q154-Y158 PolarHBondContact O-N 3.28Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å
155L98.4Very high98.4Very high21 Ų2167.6 Ų67.611%0.1135%0.346CS..Hα-helixtrans-66.2-42.4177.1-69.1172.1000111.3D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.11Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.39Å; L125-L155 HydrophobicContact CD2-CB 4.15Å; L125-L155 HydrophobicContact CD2-CD1 4.36Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.41Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.36Å; V151-L155 PolarHBondContact O-N 3.23Å; V151-L155 VanDerWaalsContact O-N 3.1Å; A152-L155 PolarHBondContact O-N 3.14Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.08Å; L155-Y158 WeakPolarHBondContact O-CB 3.13Å; L155-Y158 PolarHBondContact O-N 3.32Å; L155-L159 HydrophobicContact CB-CD1 4.5Å; L155-L159 WeakPolarHBondContact O-CB 3.39Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.4Å
156R98.6Very high98.4Very high108 Ų10863.4 Ų63.441%0.40833%0.332SS..Hα-helixtrans-56.5-47.4173.8-178.4179.6174.316710111.6L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.28Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.42Å; A152-R156 PolarHBondContact O-N 3.3Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 2.98Å; R156-L159 PolarHBondContact O-N 3.35Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.47Å; R156-E160 IonicContact CZ-OE1 2.67Å; R156-E160 IonicContact CZ-OE2 3.37Å; R156-E160 IonicContact NE-OE1 2.9Å; R156-E160 PolarHBondContact NE-OE1 3.37Å; R156-E160 IonicContact NE-OE2 3.9Å; R156-E160 PolarHBondContact NE-OE2 2.87Å; R156-E160 IonicContact NH2-OE1 2.71Å; R156-E160 PolarHBondContact NH2-OE1 3.13Å; R156-E160 IonicContact NH2-OE2 3.81Å; R156-E160 WeakPolarHBondContact O-CB 3.36Å; R156-E160 PolarHBondContact O-N 3.3Å
157A98.6Very high98.4Very high64 Ų6460.6 Ų60.653%0.52932%0.321SS..Hα-helixtrans-59.3-39.4178.200000112.4E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.35Å; E153-A157 PolarHBondContact O-N 3.01Å; Q154-A157 PolarHBondContact O-N 2.85Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.08Å; A157-G161 PolarHBondContact O-N 2.99Å; A157-G161 VanDerWaalsContact O-N 3.12Å
158Y98.4Very high98.4Very high58 Ų5862 Ų6223%0.22732%0.322CS..Hα-helixtrans-66.5-47.8173.2169.9-98.4000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.78Å; Y98-Y158 HydrophobicContact CD2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CE1 3.74Å; Y98-Y158 HydrophobicContact CE2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å; Q154-Y158 PolarHBondContact O-N 3.28Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; L155-Y158 WeakPolarHBondContact O-CB 3.13Å; L155-Y158 PolarHBondContact O-N 3.32Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 2.98Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.17Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.4Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.29Å; Y158-C163 HydrophobicContact CD1-CB 4.23Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.48Å; Y158-C163 WeakPolarHBondContact O-CB 3.41Å; Y158-C163 PolarHBondContact O-N 3.28Å
159L98.8Very high98.3Very high2 Ų264.2 Ų64.21%0.0131%0.312CS..Hα-helixtrans-68.4-38.7-174.1-70.3168.8000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.29Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L155-L159 HydrophobicContact CB-CD1 4.5Å; L155-L159 WeakPolarHBondContact O-CB 3.39Å; L155-L159 WeakPolarHBondContact O-CG 3.36Å; L155-L159 PolarHBondContact O-N 3.4Å; R156-L159 PolarHBondContact O-N 3.35Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.4Å
160E98.4Very high98.2Very high90 Ų9061.7 Ų61.742%0.42129%0.29SS..Hα-helixtrans-80.2-25176.7-69.2178.7159.700112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.47Å; R156-E160 IonicContact CZ-OE1 2.67Å; R156-E160 IonicContact CZ-OE2 3.37Å; R156-E160 IonicContact NE-OE1 2.9Å; R156-E160 PolarHBondContact NE-OE1 3.37Å; R156-E160 IonicContact NE-OE2 3.9Å; R156-E160 PolarHBondContact NE-OE2 2.87Å; R156-E160 IonicContact NH2-OE1 2.71Å; R156-E160 PolarHBondContact NH2-OE1 3.13Å; R156-E160 IonicContact NH2-OE2 3.81Å; R156-E160 WeakPolarHBondContact O-CB 3.36Å; R156-E160 PolarHBondContact O-N 3.3Å
161G98.4Very high98.2Very high21 Ų2154.7 Ų54.722%0.21626%0.264CS..THydrogen-bonded Turntrans-106.3-98.5-178.500000112.8A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.99Å; A157-G161 VanDerWaalsContact O-N 3.12Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.17Å; G161-C163 PolarHBondContact O-N 3.37Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 PolarHBondContact O-N 3.24Å; G161-E165 WeakPolarHBondContact O-CG 3.5Å; G161-E165 PolarHBondContact O-N 3.05Å
162L98.1Very high98Very high78 Ų7859.1 Ų59.141%0.40828%0.283SS..Hα-helixtrans-54-36.1-169.6-70.9176000114Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.4Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.29Å; L162-S166 WeakPolarHBondContact O-CB 3.47Å; L162-S166 PolarHBondContact O-N 3.03Å; L162-S166 PolarHBondContact O-OG 3.17Å; L162-S166 VanDerWaalsContact O-OG 3.14Å
163C98.6Very high97.9Very high0 Ų060.8 Ų60.80%029%0.291CS..Hα-helixtrans-61.8-49177.7-170.20000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.24Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.91Å; C100-C163 WeakPolarHBondContact SG-CB 3.48Å; C100-C163 PolarHBondContact SG-O 2.83Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.23Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.48Å; Y158-C163 WeakPolarHBondContact O-CB 3.41Å; Y158-C163 PolarHBondContact O-N 3.28Å; G161-C163 PolarHBondContact O-N 3.37Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-L167 WeakPolarHBondContact O-CB 3.3Å; C163-L167 PolarHBondContact O-N 2.79Å
164V98.6Very high97.7Very high9 Ų955.8 Ų55.86%0.05527%0.268CS..Hα-helixtrans-66.4-42.5179.3174.50000110.7V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.39Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 3.9Å; L159-V164 WeakPolarHBondContact O-CG2 3.4Å; G161-V164 PolarHBondContact O-N 3.24Å; V164-L167 PolarHBondContact O-N 2.89Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.32Å
165E98.4Very high97.5Very high118 Ų11854.6 Ų54.655%0.55126%0.261SS*.Hα-helixtrans-62-48.2177.9-69.6173.3-176.400112G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.5Å; G161-E165 PolarHBondContact O-N 3.05Å; E165-R168 PolarHBondContact O-N 3.1Å; E165-R169 PolarHBondContact O-N 2.82Å
166S97.9Very high97Very high31 Ų3161.1 Ų61.122%0.21729%0.291CS..Hα-helixtrans-61.3-45.9176-74.90000111.7L162 R168 R169 Y170L162-S166 WeakPolarHBondContact O-CB 3.47Å; L162-S166 PolarHBondContact O-N 3.03Å; L162-S166 PolarHBondContact O-OG 3.17Å; L162-S166 VanDerWaalsContact O-OG 3.14Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.48Å; S166-R169 WeakPolarHBondContact O-CB 3.37Å; S166-R169 PolarHBondContact O-N 3.01Å; S166-Y170 WeakPolarHBondContact O-CD2 3.46Å; S166-Y170 PolarHBondContact O-N 3.37Å
167L98.4Very high96.5Very high0 Ų059.9 Ų59.90%030%0.295CS..Hα-helixtrans-59.9-44.8178.3176.152.7000111.4H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.34Å; H2-L167 HydrophobicContact CB-CD2 4.39Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.31Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.56Å; V102-L167 HydrophobicContact CG2-CG 4.23Å; C163-L167 WeakPolarHBondContact O-CB 3.3Å; C163-L167 PolarHBondContact O-N 2.79Å; V164-L167 PolarHBondContact O-N 2.89Å; L167-R169 PolarHBondContact O-N 3.14Å; L167-Y170 PolarHBondContact O-N 3.02Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.44Å; L167-L171 WeakPolarHBondContact O-CB 3.48Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.17Å; L167-L171 PolarHBondContact O-N 3.4Å
168R97.2Very high96.1Very high123 Ų12357.7 Ų57.746%0.46428%0.275SS..Hα-helixtrans-60.3-44.1175.6-72.2174.5-177.3-176.22.7112.2G106 V164 E165 S166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.97Å; G106-R168 PolarHBondContact O-NH2 3.49Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.32Å; E165-R168 PolarHBondContact O-N 3.1Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.48Å; R168-L171 PolarHBondContact O-N 2.92Å; R168-E172 PolarHBondContact O-N 3.3Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.1Very high95.5Very high134 Ų13459 Ų5951%0.50628%0.283SS..Hα-helixtrans-59.2-46.5175.9176.1179.2176.7137.33.1111.4E54 E165 S166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.29Å; E54-R169 IonicContact OE1-CZ 3.58Å; E54-R169 IonicContact OE1-NE 3.42Å; E54-R169 PolarHBondContact OE1-NE 2.94Å; E54-R169 IonicContact OE1-NH2 3.1Å; E54-R169 PolarHBondContact OE1-NH2 3.46Å; E54-R169 IonicContact OE2-CZ 2.83Å; E54-R169 VanDerWaalsContact OE2-CZ 3.29Å; E54-R169 IonicContact OE2-NE 3.87Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 3.33Å; E165-R169 PolarHBondContact O-N 2.82Å; S166-R169 WeakPolarHBondContact O-CB 3.37Å; S166-R169 PolarHBondContact O-N 3.01Å; L167-R169 PolarHBondContact O-N 3.14Å; R169-E172 PolarHBondContact O-N 2.9Å; R169-N173 PolarHBondContact O-N 3.21Å; R169-N173 PolarHBondContact O-OD1 3.37Å
170Y97.4Very high94.5Very high5 Ų567.7 Ų67.72%0.0232%0.316CS..Hα-helixtrans-68.6-35.8-179.4-59.8-26.9000112.9M4 V27 F32 W50 I51 Y58 S166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.82Å; M4-Y170 HydrophobicContact SD-CE2 3.66Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.44Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.72Å; F32-Y170 HydrophobicContact CE2-CE2 3.72Å; F32-Y170 HydrophobicContact CZ-CD2 4.14Å; F32-Y170 AromaticContact CZ-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CE2 3.8Å; W50-Y170 HydrophobicContact CH2-CG 4.25Å; W50-Y170 AromaticContact CZ3-CD1 3.91Å; W50-Y170 HydrophobicContact CZ3-CD1 3.91Å; W50-Y170 HydrophobicContact CZ3-CD2 4.44Å; W50-Y170 AromaticContact CZ3-CG 3.71Å; W50-Y170 HydrophobicContact CZ3-CG 3.71Å; I51-Y170 HydrophobicContact CD1-CD1 3.67Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 2.93Å; S166-Y170 WeakPolarHBondContact O-CD2 3.46Å; S166-Y170 PolarHBondContact O-N 3.37Å; L167-Y170 PolarHBondContact O-N 3.02Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.07Å; Y170-N173 PolarHBondContact O-N 3.12Å; Y170-G174 PolarHBondContact O-N 3.45Å
171L97Very high92.4Very high13 Ų1371.7 Ų71.77%0.06836%0.364CS..Hα-helixtrans-64.4-35173.4-73.4169000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.02Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.37Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.44Å; L167-L171 WeakPolarHBondContact O-CB 3.48Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.17Å; L167-L171 PolarHBondContact O-N 3.4Å; R168-L171 PolarHBondContact O-N 2.92Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.35Å; L171-K175 PolarHBondContact O-N 3.49Å; L171-L178 HydrophobicContact CD2-CB 4.2Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; L171-Q179 PolarHBondContact O-NE2 3.27Å
172E95.9Very high92.1Very high121 Ų12174.3 Ų74.357%0.56537%0.372SS*.Hα-helixtrans-72.3-48.1174.4-171.659.1-153.100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.3Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 2.9Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.07Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.11Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.43Å
173N95Very high91.7Very high42 Ų4274.1 Ų74.123%0.22537%0.37CS..Hα-helixtrans-58.2-42177.5-64.6-3.6000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.41Å; Q53-N173 PolarHBondContact NE2-ND2 3.14Å; Q53-N173 PolarHBondContact NE2-OD1 3.03Å; E54-N173 PolarHBondContact OE1-ND2 3.3Å; R169-N173 PolarHBondContact O-N 3.21Å; R169-N173 PolarHBondContact O-OD1 3.37Å; Y170-N173 PolarHBondContact O-N 3.12Å
174G94.6Very high91.4Very high2 Ų278.2 Ų78.22%0.02139%0.39CS..THydrogen-bonded Turntrans-98.314-176.200000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.45Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.11Å; G174-E176 PolarHBondContact O-N 2.96Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 3.36Å; G174-T177 PolarHBondContact O-OG1 3.06Å; G174-L178 PolarHBondContact O-N 3.09Å
175K93Very high90.9Very high106 Ų10682.2 Ų82.246%0.46141%0.41SS..Hα-helixtrans-50-41.9-170.6-176.6176.7-176.1174.50113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.35Å; L171-K175 PolarHBondContact O-N 3.49Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.43Å; K175-T177 PolarHBondContact O-N 2.91Å; K175-Q179 PolarHBondContact O-N 3.3Å
176E89.4Confident90.5Very high159 Ų15980 Ų8074%0.74340%0.401SS*.Hα-helixtrans-65-18179.4-66-169.7172.300113.9G174 R180G174-E176 PolarHBondContact O-N 2.96Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.78Å; E176-R180 PolarHBondContact O-NH2 2.87Å
177T88.5Confident90Very high81 Ų8183.3 Ų83.350%0.49741%0.414SS..Hα-helixtrans-114.3-41.7-177.755.30000112.8G174 K175G174-T177 PolarHBondContact O-N 3.36Å; G174-T177 PolarHBondContact O-OG1 3.06Å; K175-T177 PolarHBondContact O-N 2.91Å
178L88.7Confident89.4Confident18 Ų1889.2 Ų89.29%0.09444%0.443CS..Hα-helixtrans-83.8-20.1-173.8-62.2172.7000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å; T30-L178 HydrophobicContact CG2-CD2 4.22Å; W50-L178 HydrophobicContact CD2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å; L171-L178 HydrophobicContact CD2-CB 4.2Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; G174-L178 PolarHBondContact O-N 3.09Å
179Q85.6Confident88.8Confident85 Ų8586.6 Ų86.640%0.39744%0.442SS..THydrogen-bonded Turntrans-116.623-177.5-57-179.230.800112.4L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.27Å; K175-Q179 PolarHBondContact O-N 3.3Å; Q179-A181 PolarHBondContact O-N 3Å
180R77.5Confident88.1Confident185 Ų18582.7 Ų82.770%0.69844%0.436SS*.  trans-70.4122.4169.2-70.6-169.8179.5176.68.5108.9E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.78Å; E176-R180 PolarHBondContact O-NH2 2.87Å
181A54.3Low87.2Confident175 Ų17589.7 Ų89.7100%1.44647%0.474SS*.  trans-69.50171.300000111.6Q179Q179-A181 PolarHBondContact O-N 3Å

Retrieved 181 of 181 residues in 467.2 ms (Link to these results)

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