A0A068B6T8_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B6T8, 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
1S93.9Very high98.1Very high95 Ų9537.5 Ų37.566%0.66420%0.2SC*.  0146.70-56.70000107.1V102S1-V102 CarbonylContact C-O 3.48Å; S1-V102 WeakPolarHBondContact CA-O 3.18Å; S1-V102 WeakPolarHBondContact CB-O 3.47Å
2H97.5Very high98Very high49 Ų4935.8 Ų35.823%0.22719%0.192CC..EExtended strand (participates in β ladder)trans-137.5162.6-176.5-64.9-78.5000110.3D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 3.33Å; H2-D28 IonicContact CG-OD2 2.75Å; H2-D28 IonicContact ND1-OD1 2.81Å; H2-D28 IonicContact ND1-OD2 3.39Å; H2-D28 PolarHBondContact ND1-OD2 2.86Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.2Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.13Å; H2-V102 PolarHBondContact O-N 2.77Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.06Å
3S98.4Very high97.8Very high27 Ų2738.8 Ų38.819%0.18920%0.199CC..EExtended strand (participates in β ladder)trans-135.1150.317862.10000111.4V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; S3-D28 PolarHBondContact N-OD1 2.76Å; S3-D28 PolarHBondContact O-N 3.46Å; S3-C100 CarbonylContact C-O 3.58Å; S3-C100 WeakPolarHBondContact CA-O 3.43Å; S3-D101 VanDerWaalsContact CB-OD1 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.46Å
4M98.7Very high97.3Very high2 Ų239.9 Ų39.91%0.0121%0.21CC..EExtended strand (participates in β ladder)trans-124.1128.4165.8-172.1169.763.600108.1Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.41Å; M4-Y6 HydrophobicContact CG-CE2 4.28Å; M4-Y6 HydrophobicContact SD-CE2 4.23Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.18Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.98Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; M4-W166 HydrophobicContact CE-CB 4.23Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.45Å; M4-L167 HydrophobicContact SD-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å
5R98.7Very high96.9Very high53 Ų5343.3 Ų43.320%0.226%0.258CS..EExtended strand (participates in β ladder)trans-134.7134.3-178.2-59.8-62.6-176.984.78.8110.9F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.49Å; R5-Y26 PolarHBondContact N-O 3.03Å; R5-Y26 PolarHBondContact O-N 3.25Å; R5-M97 HydrophobicContact CG-SD 4.49Å; R5-M97 VanDerWaalsContact NH1-CE 3.32Å; R5-M97 PolarHBondContact NH1-SD 3.29Å; R5-Y98 WeakPolarHBondContact CA-O 3.47Å; R5-D101 IonicContact CZ-OD1 3.59Å; R5-D101 IonicContact NE-OD1 3.36Å; R5-D101 PolarHBondContact NE-OD1 3.41Å; R5-D101 IonicContact NH2-OD1 2.68Å; R5-D101 PolarHBondContact NH2-OD1 3.17Å; R5-D101 IonicContact NH2-OD2 3.8Å; R5-D101 PolarHBondContact NH2-OD2 2.98Å; R5-H112 PolarHBondContact NH2-CE1 2.83Å; R5-H112 PolarHBondContact NH2-NE2 3.11Å
6Y98.8Very high96.6Very high12 Ų1253.6 Ų53.65%0.04729%0.291CS..EExtended strand (participates in β ladder)trans-108.2141.9166-74.2-93.8000109.3M4 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.41Å; M4-Y6 HydrophobicContact CG-CE2 4.28Å; M4-Y6 HydrophobicContact SD-CE2 4.23Å; Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.34Å; Y6-F32 HydrophobicContact CE1-CZ 4.38Å; Y6-F32 HydrophobicContact CE2-CZ 4.32Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.29Å; Y6-V33 HydrophobicContact CE1-CG2 3.81Å; Y6-F66 AromaticContact CD1-CZ 3.99Å; Y6-F66 HydrophobicContact CD1-CZ 3.99Å; Y6-F66 AromaticContact CE1-CZ 3.89Å; Y6-F66 HydrophobicContact CE1-CZ 3.89Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; Y6-Y98 HydrophobicContact CD2-CD2 4.42Å; Y6-Y98 AromaticContact CD2-CE2 3.71Å; Y6-Y98 HydrophobicContact CD2-CE2 3.71Å; Y6-Y98 AromaticContact CG-CE2 3.84Å; Y6-Y98 HydrophobicContact CG-CE2 3.84Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.27Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å
7F98.8Very high96.3Very high82 Ų8253.7 Ų53.736%0.3631%0.308SS..EExtended strand (participates in β ladder)trans-125.2112.4175.6-58.5-96.2000108.5R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; F7-S23 WeakPolarHBondContact O-CA 3.43Å; F7-V24 HydrophobicContact CB-CG2 3.88Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 3.22Å; F7-V24 PolarHBondContact O-N 3.31Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 AromaticContact CE2-CD2 3.92Å; F7-Y26 HydrophobicContact CE2-CD2 3.92Å; F7-Y26 HydrophobicContact CE2-CE2 4.5Å; F7-S96 WeakPolarHBondContact CA-O 3.23Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.18Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 4Å
8D98.7Very high96.1Very high4 Ų455.9 Ų55.92%0.02132%0.315CS..EExtended strand (participates in β ladder)trans-101.4142.6175.3-62.6-9.1000109.1F21 I22 S23 N69 Q95 S96D8-F21 HydrophobicContact CB-CE2 3.78Å; D8-F21 HydrophobicContact CB-CZ 3.87Å; D8-I22 CarbonylContact C-O 3.53Å; D8-I22 WeakPolarHBondContact CA-O 3.34Å; D8-S23 WeakPolarHBondContact OD1-CB 3.06Å; D8-S23 PolarHBondContact OD1-OG 2.77Å; D8-N69 PolarHBondContact OD2-ND2 3.5Å; D8-Q95 VanDerWaalsContact O-CA 3.29Å; D8-Q95 WeakPolarHBondContact O-CA 3.28Å; D8-S96 WeakPolarHBondContact CB-OG 3.19Å; D8-S96 PolarHBondContact N-O 2.89Å; D8-S96 PolarHBondContact O-N 2.85Å
9T98.8Very high96.1Very high29 Ų2954.1 Ų54.118%0.17831%0.306CS..EExtended strand (participates in β ladder)trans-142.8116.4177.3-64.10000109.9M11 F21 I22 T93 L94 Q95T9-M11 HydrophobicContact CG2-CE 4.37Å; T9-M11 HydrophobicContact CG2-CG 3.9Å; T9-M11 HydrophobicContact CG2-SD 4.25Å; T9-F21 WeakPolarHBondContact O-CA 3.17Å; T9-I22 PolarHBondContact N-O 2.97Å; T9-I22 PolarHBondContact O-N 2.85Å; T9-T93 HydrophobicContact CG2-CG2 3.84Å; T9-L94 WeakPolarHBondContact CA-O 3.21Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å; T9-Q95 PolarHBondContact OG1-NE2 3.36Å
10A98.5Very high96.2Very high1 Ų155.5 Ų55.51%0.00831%0.306CS..EExtended strand (participates in β ladder)trans-108.3122.7173.500000110.3R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.52Å; A10-R20 WeakPolarHBondContact CA-O 3.4Å; A10-F21 HydrophobicContact CB-CD2 4.28Å; A10-D73 HydrophobicContact CB-CB 3.59Å; A10-L77 HydrophobicContact CB-CD1 3.92Å; A10-T93 WeakPolarHBondContact O-CA 3.14Å; A10-L94 HydrophobicContact CB-CB 4.46Å; A10-L94 PolarHBondContact N-O 2.86Å; A10-L94 PolarHBondContact O-N 2.84Å
11M98.3Very high96.3Very high59 Ų5952.9 Ų52.929%0.29129%0.292SS..EExtended strand (participates in β ladder)trans-119.1115-176.8-64.1169.2-73.800110.2T9 P19 R20 I22 T93T9-M11 HydrophobicContact CG2-CE 4.37Å; T9-M11 HydrophobicContact CG2-CG 3.9Å; T9-M11 HydrophobicContact CG2-SD 4.25Å; M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.5Å; M11-R20 HydrophobicContact CE-CB 4.33Å; M11-R20 HydrophobicContact CE-CG 4.31Å; M11-R20 PolarHBondContact N-O 2.83Å; M11-R20 PolarHBondContact O-N 3.35Å; M11-I22 HydrophobicContact CE-CD1 3.97Å; M11-T93 HydrophobicContact CG-CG2 3.91Å
12S97.3Very high96.5Very high16 Ų1649.7 Ų49.711%0.11227%0.267CS..  trans-71142.2173.279.70000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.47Å; S12-S91 PolarHBondContact O-OG 3.41Å; S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 3.19Å
13R95.1Very high96.6Very high75 Ų7547.4 Ų47.428%0.28326%0.257SS..  trans-136.872.8-178.253.8173.7177.5-160.7-11111.4G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.04Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.28Å; R13-R16 HydrophobicContact CG-CB 4.15Å; R13-R16 PolarHBondContact NE-O 2.93Å; R13-R16 WeakPolarHBondContact O-CA 3.44Å; R13-R16 PolarHBondContact O-N 2.77Å; R13-E18 VanDerWaalsContact CZ-O 3.28Å; R13-E18 PolarHBondContact NE-O 3.32Å; R13-E18 PolarHBondContact NH2-O 2.95Å; R13-D38 IonicContact CZ-OD1 2.73Å; R13-D38 IonicContact CZ-OD2 3.66Å; R13-D38 IonicContact NH1-OD1 3.35Å; R13-D38 PolarHBondContact NH1-OD1 3.45Å; R13-D38 IonicContact NH1-OD2 3.7Å; R13-D38 PolarHBondContact NH1-OD2 2.87Å; R13-D38 IonicContact NH2-OD1 2.98Å; R13-D38 PolarHBondContact NH2-OD1 3.25Å; R13-D38 IonicContact NH2-OD2 3.28Å
14P91.4Very high96.6Very high55 Ų5547.2 Ų47.236%0.35725%0.254SS..THydrogen-bonded Turntrans-49.7131.7-177.3-26.734.6000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 2.73Å; P14-E88 WeakPolarHBondContact CB-O 3.22Å; P14-E88 WeakPolarHBondContact CG-O 3.29Å; P14-G90 WeakPolarHBondContact CG-O 3.06Å
15G91.3Very high96.6Very high90 Ų9047.1 Ų47.193%0.92825%0.253SS*.THydrogen-bonded Turntrans74.92.1-177.300000115.8R13R13-G15 PolarHBondContact O-N 3.04Å
16R91.8Very high96.6Very high208 Ų20848 Ų4879%0.78526%0.257SS*.SBendtrans-124.821.4179.2-58.6-173.7-179.7-172.80.3113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.28Å; R13-R16 HydrophobicContact CG-CB 4.15Å; R13-R16 PolarHBondContact NE-O 2.93Å; R13-R16 WeakPolarHBondContact O-CA 3.44Å; R13-R16 PolarHBondContact O-N 2.77Å; P14-R16 PolarHBondContact O-N 2.73Å
17G90.5Very high96.6Very high56 Ų5647.4 Ų47.458%0.57726%0.255SS*.SBendtrans97.1-160.3178.200000113.6
18E93.6Very high96.5Very high94 Ų9445.3 Ų45.344%0.43925%0.248SC..SBendtrans-70.2156.3-178-63.8-56.6162.200112.6R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.28Å; R13-E18 PolarHBondContact NE-O 3.32Å; R13-E18 PolarHBondContact NH2-O 2.95Å; E18-R20 PolarHBondContact O-N 2.88Å; E18-R74 IonicContact OE1-CZ 3.34Å; E18-R74 IonicContact OE1-NE 3.76Å; E18-R74 IonicContact OE1-NH2 2.65Å; E18-R74 PolarHBondContact OE1-NH2 3.45Å; E18-R74 IonicContact OE2-CZ 3.04Å; E18-R74 IonicContact OE2-NE 2.63Å; E18-R74 PolarHBondContact OE2-NE 3.09Å; E18-R74 IonicContact OE2-NH2 3.05Å; E18-R74 PolarHBondContact OE2-NH2 3.33Å
19P95.8Very high96.4Very high21 Ų2152.7 Ų52.714%0.13629%0.287CS..PPolyproline II helixtrans-51.3138.6173.7-25.835000111.9M11 R74 L77M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.5Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.15Å; P19-L77 HydrophobicContact CB-CD1 3.72Å; P19-L77 HydrophobicContact CG-CD1 3.84Å
20R97.9Very high96.3Very high81 Ų8153.8 Ų53.831%0.30629%0.294SS..EExtended strand (participates in β ladder)trans-82.9129.9171.7-178.9-176.9-175.21790.2108.6A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.52Å; A10-R20 WeakPolarHBondContact CA-O 3.4Å; M11-R20 HydrophobicContact CE-CB 4.33Å; M11-R20 HydrophobicContact CE-CG 4.31Å; M11-R20 PolarHBondContact N-O 2.83Å; M11-R20 PolarHBondContact O-N 3.35Å; E18-R20 PolarHBondContact O-N 2.88Å; R20-I22 HydrophobicContact CG-CG1 4.37Å; R20-D36 IonicContact CZ-OD1 3.79Å; R20-D36 IonicContact CZ-OD2 3.86Å; R20-D36 IonicContact NE-OD1 3.61Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 3.67Å; R20-D36 IonicContact NH2-OD1 2.86Å; R20-D36 PolarHBondContact NH2-OD1 2.83Å; R20-D36 IonicContact NH2-OD2 2.86Å; R20-D36 PolarHBondContact NH2-OD2 3Å; R20-D38 VanDerWaalsContact CD-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 3.5Å; R20-D38 HydrophobicContact CG-CB 4.27Å; R20-D38 IonicContact NE-OD2 3.42Å
21F98.6Very high96.3Very high2 Ų256.4 Ų56.41%0.00931%0.306CS..EExtended strand (participates in β ladder)trans-111.4131.2174.8177.5-88.9000109.9D8 T9 A10 F35 S37 F66 N69 T70 D73D8-F21 HydrophobicContact CB-CE2 3.78Å; D8-F21 HydrophobicContact CB-CZ 3.87Å; T9-F21 WeakPolarHBondContact O-CA 3.17Å; A10-F21 HydrophobicContact CB-CD2 4.28Å; F21-F35 AromaticContact CD1-CD1 3.71Å; F21-F35 HydrophobicContact CD1-CD1 3.71Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 AromaticContact CE1-CD1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 3.92Å; F21-F35 HydrophobicContact CE1-CE1 4.33Å; F21-S37 PolarHBondContact N-OG 3.43Å; F21-S37 PolarHBondContact O-N 3.4Å; F21-S37 PolarHBondContact O-OG 2.91Å; F21-F66 HydrophobicContact CE1-CB 4.16Å; F21-F66 AromaticContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CG 4.45Å; F21-F66 HydrophobicContact CZ-CD1 4.17Å; F21-N69 HydrophobicContact CE1-CB 4.44Å; F21-N69 HydrophobicContact CE2-CB 4Å; F21-N69 HydrophobicContact CZ-CB 3.74Å; F21-T70 HydrophobicContact CB-CG2 3.88Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.49Å; F21-T70 WeakPolarHBondContact CG-OG1 3.43Å; F21-D73 HydrophobicContact CD2-CB 4.31Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.46Å; F21-D73 VanDerWaalsContact CE2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.05Å
22I98.8Very high96.3Very high27 Ų2753.6 Ų53.614%0.13829%0.292CS..EExtended strand (participates in β ladder)trans-127.7133.8173.7-64.7166.4000107.6D8 T9 M11 R20 V24 F35D8-I22 CarbonylContact C-O 3.53Å; D8-I22 WeakPolarHBondContact CA-O 3.34Å; T9-I22 PolarHBondContact N-O 2.97Å; T9-I22 PolarHBondContact O-N 2.85Å; M11-I22 HydrophobicContact CE-CD1 3.97Å; R20-I22 HydrophobicContact CG-CG1 4.37Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.16Å
23S98.8Very high96.4Very high2 Ų253 Ų531%0.01429%0.287CS..EExtended strand (participates in β ladder)trans-121.4140166.9-174.70000109.9F7 D8 R34 F35 F66F7-S23 WeakPolarHBondContact O-CA 3.43Å; D8-S23 WeakPolarHBondContact OD1-CB 3.06Å; D8-S23 PolarHBondContact OD1-OG 2.77Å; S23-R34 CarbonylContact O-C 3.45Å; S23-R34 WeakPolarHBondContact O-CA 3.48Å; S23-F35 PolarHBondContact N-O 3.46Å; S23-F35 PolarHBondContact O-N 2.92Å; S23-F66 VanDerWaalsContact CB-CE1 3.45Å; S23-F66 WeakPolarHBondContact OG-CE1 3.31Å; S23-F66 WeakPolarHBondContact OG-CZ 3.47Å
24V98.9Very high96.5Very high22 Ų2252.4 Ų52.413%0.13329%0.285CS..EExtended strand (participates in β ladder)trans-133.7136.9171.7-650000110.3Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.34Å; F7-V24 HydrophobicContact CB-CG2 3.88Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 3.22Å; F7-V24 PolarHBondContact O-N 3.31Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; V24-Y26 HydrophobicContact CB-CE2 4.23Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.87Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.28Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.09Å
25G98.8Very high96.9Very high0 Ų049.9 Ų49.90%027%0.269CS..EExtended strand (participates in β ladder)trans-110.8139.4177.700000111.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.49Å; G25-Q31 WeakPolarHBondContact O-CA 3.31Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 2.81Å; G25-V33 PolarHBondContact N-O 3.23Å; G25-V33 VanDerWaalsContact N-O 3.11Å; G25-V33 PolarHBondContact O-N 3.18Å
26Y98.8Very high97.2Very high71 Ų7146.7 Ų46.728%0.27823%0.23SC..EExtended strand (participates in β ladder)trans-124.2139.3176.7-76.1-100.4000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; R5-Y26 PolarHBondContact N-O 3.03Å; R5-Y26 PolarHBondContact O-N 3.25Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 AromaticContact CE2-CD2 3.92Å; F7-Y26 HydrophobicContact CE2-CD2 3.92Å; F7-Y26 HydrophobicContact CE2-CE2 4.5Å; V24-Y26 HydrophobicContact CB-CE2 4.23Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.87Å; Y26-T30 WeakPolarHBondContact CA-O 3.39Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.49Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.18Å; Y26-Q31 HydrophobicContact CE2-CG 4.02Å
27V98.4Very high97.5Very high0 Ų038.1 Ų38.10%020%0.202CC..EExtended strand (participates in β ladder)trans-110.4118.7157.9174.30000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 3.35Å; V27-T30 PolarHBondContact N-O 3.32Å; V27-T30 WeakPolarHBondContact O-CB 3.36Å; V27-T30 PolarHBondContact O-N 3.01Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-W50 HydrophobicContact CB-CH2 4.28Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.7Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CB-CD1 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.41Å
28D96.8Very high97.9Very high38 Ų3838.7 Ų38.720%0.20319%0.192CC..THydrogen-bonded Turntrans48.5-126.6-164.7-55.6-41.3000110.3H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 3.33Å; H2-D28 IonicContact CG-OD2 2.75Å; H2-D28 IonicContact ND1-OD1 2.81Å; H2-D28 IonicContact ND1-OD2 3.39Å; H2-D28 PolarHBondContact ND1-OD2 2.86Å; S3-D28 PolarHBondContact N-OD1 2.76Å; S3-D28 PolarHBondContact O-N 3.46Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D95.8Very high98Very high160 Ų16035.9 Ų35.986%0.85619%0.185SC*.THydrogen-bonded Turntrans-91.210.2178.5-62-50.8000113.4V27V27-D29 PolarHBondContact O-N 3.35Å
30T97.4Very high98.1Very high51 Ų5140.5 Ų40.531%0.31323%0.225SC..EExtended strand (participates in β ladder)trans-103.9113.2-176.4-580000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.39Å; V27-T30 PolarHBondContact N-O 3.32Å; V27-T30 WeakPolarHBondContact O-CB 3.36Å; V27-T30 PolarHBondContact O-N 3.01Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 3.25Å; T30-A48 HydrophobicContact CG2-CB 4.39Å; T30-L178 HydrophobicContact CG2-CD2 4.22Å
31Q98.3Very high98Very high57 Ų5740.5 Ų40.527%0.26624%0.237SC..EExtended strand (participates in β ladder)trans-66.4126171.7-167.7-177.4-7.100110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; G25-Q31 WeakPolarHBondContact O-CA 3.31Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.49Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.18Å; Y26-Q31 HydrophobicContact CE2-CG 4.02Å; Q31-V33 PolarHBondContact NE2-O 3.39Å; Q31-R47 HydrophobicContact CG-CB 4.21Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; Q31-R47 CarbonylContact O-C 3.59Å
32F98.4Very high98Very high0 Ų042.1 Ų42.10%025%0.248CC..EExtended strand (participates in β ladder)trans-118.3-23.2-177.976.1-82.8000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.38Å; Y6-F32 HydrophobicContact CE2-CZ 4.32Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.29Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 2.81Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; T30-F32 PolarHBondContact O-N 3.25Å; F32-R47 PolarHBondContact O-N 3.13Å; F32-A48 HydrophobicContact CB-CB 4.13Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.14Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.93Å; F32-Y170 HydrophobicContact CZ-CD2 4.19Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å
33V98.7Very high97.9Very high2 Ų247.6 Ų47.61%0.01227%0.267CS..EExtended strand (participates in β ladder)trans-139.8157.3176.8-730000112.6Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.81Å; V24-V33 WeakPolarHBondContact CA-O 3.28Å; G25-V33 PolarHBondContact N-O 3.23Å; G25-V33 VanDerWaalsContact N-O 3.11Å; G25-V33 PolarHBondContact O-N 3.18Å; Q31-V33 PolarHBondContact NE2-O 3.39Å; V33-E44 HydrophobicContact CB-CG 3.99Å; V33-E44 WeakPolarHBondContact CB-OE1 3.35Å; V33-E44 HydrophobicContact CG1-CG 4.15Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.4Å; V33-E45 WeakPolarHBondContact CA-O 3.37Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.95Å
34R98.7Very high97.9Very high63 Ų6347.8 Ų47.824%0.23827%0.268CS..EExtended strand (participates in β ladder)trans-146.8139.6171.9179.9177.4174.985.65.8111S23 V24 D36 E44 E45 R47S23-R34 CarbonylContact O-C 3.45Å; S23-R34 WeakPolarHBondContact O-CA 3.48Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.09Å; R34-D36 IonicContact CZ-OD2 2.76Å; R34-D36 IonicContact NH2-OD2 3.32Å; R34-D36 PolarHBondContact NH2-OD2 3.2Å; R34-E44 WeakPolarHBondContact O-CA 3.36Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 2.88Å; R34-R47 HydrophobicContact CB-CG 3.97Å
35F98.8Very high97.9Very high3 Ų349.6 Ų49.61%0.01328%0.275CS..EExtended strand (participates in β ladder)trans-122.1143.6163.9179.2-86.7000109.9F21 I22 S23 P42 R43 F66 K67F21-F35 AromaticContact CD1-CD1 3.71Å; F21-F35 HydrophobicContact CD1-CD1 3.71Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 AromaticContact CE1-CD1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 3.92Å; F21-F35 HydrophobicContact CE1-CE1 4.33Å; I22-F35 WeakPolarHBondContact CA-O 3.16Å; S23-F35 PolarHBondContact N-O 3.46Å; S23-F35 PolarHBondContact O-N 2.92Å; F35-P42 HydrophobicContact CE2-CB 4.04Å; F35-P42 HydrophobicContact CZ-CB 3.83Å; F35-R43 VanDerWaalsContact CD2-C 3.46Å; F35-F66 HydrophobicContact CB-CB 4.09Å; F35-F66 HydrophobicContact CB-CD2 3.95Å; F35-F66 HydrophobicContact CB-CG 4.02Å; F35-F66 HydrophobicContact CD1-CB 3.77Å; F35-F66 HydrophobicContact CD1-CG 4.5Å; F35-F66 HydrophobicContact CD2-CB 3.68Å; F35-F66 HydrophobicContact CD2-CD2 4.39Å; F35-F66 HydrophobicContact CD2-CG 4.38Å; F35-F66 HydrophobicContact CE1-CB 4.07Å; F35-F66 HydrophobicContact CE2-CB 4Å; F35-F66 HydrophobicContact CG-CB 3.56Å; F35-F66 HydrophobicContact CG-CD2 4.27Å; F35-F66 HydrophobicContact CG-CG 4.06Å; F35-F66 HydrophobicContact CZ-CB 4.18Å; F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.1Å
36D98.6Very high97.9Very high22 Ų2252 Ų5212%0.11829%0.29CS..EExtended strand (participates in β ladder)trans-142.1117.6176.2-161.6-30.1000110.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.79Å; R20-D36 IonicContact CZ-OD2 3.86Å; R20-D36 IonicContact NE-OD1 3.61Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 3.67Å; R20-D36 IonicContact NH2-OD1 2.86Å; R20-D36 PolarHBondContact NH2-OD1 2.83Å; R20-D36 IonicContact NH2-OD2 2.86Å; R20-D36 PolarHBondContact NH2-OD2 3Å; R34-D36 IonicContact CZ-OD2 2.76Å; R34-D36 IonicContact NH2-OD2 3.32Å; R34-D36 PolarHBondContact NH2-OD2 3.2Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 2.77Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.29Å; D36-A39 PolarHBondContact O-N 2.91Å
37S98.2Very high97.8Very high28 Ų2854.3 Ų54.320%0.19630%0.299CS..THydrogen-bonded Turntrans-66.5-20.7-178.171.80000113.4F21 P42F21-S37 PolarHBondContact N-OG 3.43Å; F21-S37 PolarHBondContact O-N 3.4Å; F21-S37 PolarHBondContact O-OG 2.91Å; S37-P42 WeakPolarHBondContact O-CG 3.48Å
38D97.3Very high97.7Very high68 Ų6854.6 Ų54.636%0.36430%0.301SS..THydrogen-bonded Turntrans-88.2-2.8179.1-83.74000113R13 R20 D36R13-D38 IonicContact CZ-OD1 2.73Å; R13-D38 IonicContact CZ-OD2 3.66Å; R13-D38 IonicContact NH1-OD1 3.35Å; R13-D38 PolarHBondContact NH1-OD1 3.45Å; R13-D38 IonicContact NH1-OD2 3.7Å; R13-D38 PolarHBondContact NH1-OD2 2.87Å; R13-D38 IonicContact NH2-OD1 2.98Å; R13-D38 PolarHBondContact NH2-OD1 3.25Å; R13-D38 IonicContact NH2-OD2 3.28Å; R20-D38 VanDerWaalsContact CD-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 3.5Å; R20-D38 HydrophobicContact CG-CB 4.27Å; R20-D38 IonicContact NE-OD2 3.42Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 2.77Å
39A97.3Very high97.7Very high36 Ų3657.8 Ų57.830%0.29832%0.324SS..SBendtrans-62.7149.6174.100000110.9D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.29Å; D36-A39 PolarHBondContact O-N 2.91Å; A39-S41 PolarHBondContact O-N 3.38Å; A39-S41 VanDerWaalsContact O-N 3.17Å; A39-P42 WeakPolarHBondContact O-CD 3.18Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å
40A96.8Very high97.7Very high118 Ų11850.9 Ų50.998%0.97529%0.286SS*.SBendtrans-60-29.4178.800000112.9
41S96.5Very high97.7Very high80 Ų8048.5 Ų48.556%0.55927%0.271SS*.SBendtrans-134.289.2170.6-173.30000108.4A39 R43A39-S41 PolarHBondContact O-N 3.38Å; A39-S41 VanDerWaalsContact O-N 3.17Å; S41-R43 PolarHBondContact O-N 3.49Å; S41-R43 VanDerWaalsContact O-N 3.13Å
42P97.4Very high97.6Very high37 Ų3751.9 Ų51.924%0.2429%0.287CS..  trans-63.1114.5-175.9-24.535.5000111.9F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4.04Å; F35-P42 HydrophobicContact CZ-CB 3.83Å; S37-P42 WeakPolarHBondContact O-CG 3.48Å; A39-P42 WeakPolarHBondContact O-CD 3.18Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.4Å; P42-K67 VanDerWaalsContact O-CE 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.43Å
43R98.1Very high97.4Very high141 Ų14157.3 Ų57.353%0.53231%0.312SS..  trans-148.2158.9176.962.8-177.8167.6-177.6-2.8110F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.46Å; S41-R43 PolarHBondContact O-N 3.49Å; S41-R43 VanDerWaalsContact O-N 3.13Å; R43-E45 HydrophobicContact CG-CG 3.97Å; R43-E45 IonicContact NE-OE1 3.12Å; R43-T63 HydrophobicContact CB-CG2 4.16Å
44E98.3Very high97.4Very high6 Ų657.8 Ų57.83%0.02832%0.315CS..  trans-71.7135.1167.2-166.1-174-147.400109V33 R34 W59 N62 T63 F66V33-E44 HydrophobicContact CB-CG 3.99Å; V33-E44 WeakPolarHBondContact CB-OE1 3.35Å; V33-E44 HydrophobicContact CG1-CG 4.15Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.4Å; R34-E44 WeakPolarHBondContact O-CA 3.36Å; E44-W59 HydrophobicContact CB-CE3 4.23Å; E44-W59 HydrophobicContact CB-CZ3 4.41Å; E44-W59 HydrophobicContact CG-CE3 4.31Å; E44-W59 HydrophobicContact CG-CZ3 4.03Å; E44-N62 WeakPolarHBondContact OE2-CB 3.38Å; E44-T63 PolarHBondContact N-OG1 3.2Å; E44-F66 HydrophobicContact CB-CD2 4.39Å; E44-F66 HydrophobicContact CG-CD2 4.39Å; E44-F66 HydrophobicContact CG-CE2 4.14Å; E44-F66 WeakPolarHBondContact OE1-CE2 3.42Å
45E98.2Very high97.3Very high61 Ų6156.1 Ų56.129%0.28532%0.317SS..EExtended strand (participates in β ladder)trans-124.5139.9-175.1-62.1-177.2149.600111V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.37Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 2.88Å; R43-E45 HydrophobicContact CG-CG 3.97Å; R43-E45 IonicContact NE-OE1 3.12Å; E45-R47 IonicContact OE2-CZ 2.73Å; E45-R47 IonicContact OE2-NH2 3.59Å; E45-R47 PolarHBondContact OE2-NH2 3.14Å
46P98.3Very high97.2Very high50 Ų5060 Ų6033%0.32534%0.342SS..EExtended strand (participates in β ladder)trans-65.9144.6174.929.4-35.8000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.49Å; P46-I51 VanDerWaalsContact CB-CG2 3.49Å; P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å
47R98.2Very high97.2Very high119 Ų11965.7 Ų65.745%0.44937%0.368SS..  trans-128.7-2.6175.2-59.2-65169.6178.9-3.6113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.21Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; Q31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.13Å; R34-R47 HydrophobicContact CB-CG 3.97Å; E45-R47 IonicContact OE2-CZ 2.73Å; E45-R47 IonicContact OE2-NH2 3.59Å; E45-R47 PolarHBondContact OE2-NH2 3.14Å
48A96.5Very high97.1Very high6 Ų664.9 Ų64.95%0.0536%0.361CS..SBendtrans-135.9145.4172.700000110.5T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.39Å; F32-A48 HydrophobicContact CB-CB 4.13Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 3.5Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 3.11Å
49P96.1Very high97.2Very high106 Ų10663.5 Ų63.569%0.68835%0.351SS*.G310 helixtrans-59.8-35.2-175.4-26.435000114.5I51 E52P49-I51 PolarHBondContact O-N 3.07Å; P49-E52 WeakPolarHBondContact O-CB 3.33Å; P49-E52 PolarHBondContact O-N 3.16Å
50W95.6Very high97.2Very high15 Ų1567.2 Ų67.26%0.05737%0.366CS..G310 helixtrans-71.4-13.2-174.853.2-106.4000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.28Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 3.5Å; W50-Q53 WeakPolarHBondContact O-CG 3.39Å; W50-Y170 HydrophobicContact CE3-CD1 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.14Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.39Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; W50-N173 HydrophobicContact CB-CB 4.4Å; W50-N173 WeakPolarHBondContact CB-O 3.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.99Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å
51I97.3Very high97.3Very high0 Ų067.4 Ų67.40%034%0.341CS..G310 helixtrans-88.9-18.6174.6-162.169.2000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.49Å; P46-I51 VanDerWaalsContact CB-CG2 3.49Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 3.11Å; P49-I51 PolarHBondContact O-N 3.07Å; I51-Q53 PolarHBondContact O-N 3.17Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.26Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.92Å; I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.33Å; I51-W59 HydrophobicContact CG1-CH2 3.81Å; I51-W59 HydrophobicContact CG1-CZ2 4.05Å; I51-W59 HydrophobicContact CG2-CH2 3.92Å; I51-W59 HydrophobicContact CG2-CZ2 4.21Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; I51-Y170 HydrophobicContact CD1-CD1 3.73Å; I51-Y170 HydrophobicContact CD1-CE1 3.25Å
52E95.9Very high97.4Very high128 Ų12864.3 Ų64.360%0.59832%0.318SS*.THydrogen-bonded Turntrans-64.7-19.5-177.9-64-177.7-170.800112.9P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P49-E52 WeakPolarHBondContact O-CB 3.33Å; P49-E52 PolarHBondContact O-N 3.16Å; E52-E54 PolarHBondContact O-N 3.33Å
53Q95.1Very high97.4Very high115 Ų11563.3 Ų63.354%0.53731%0.311SS..THydrogen-bonded Turntrans-74.2-11.5175.171-175.339.900113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.39Å; I51-Q53 PolarHBondContact O-N 3.17Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 PolarHBondContact NE2-ND2 3.24Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 3.15Å
54E97.3Very high97.4Very high12 Ų1261.9 Ų61.96%0.05631%0.311CS..SBendtrans-67.1138.9174.7-65-59.7161.200110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.26Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.92Å; E52-E54 PolarHBondContact O-N 3.33Å; E54-Y58 HydrophobicContact CB-CD1 3.68Å; E54-Y58 HydrophobicContact CB-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.13Å; E54-Y58 HydrophobicContact CG-CD2 4.48Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 2.77Å; E54-W59 VanDerWaalsContact O-NE1 3.08Å; E54-R169 IonicContact OE1-CZ 3.67Å; E54-R169 IonicContact OE1-NE 3.78Å; E54-R169 PolarHBondContact OE1-NE 3.07Å; E54-R169 IonicContact OE1-NH2 2.72Å; E54-R169 PolarHBondContact OE1-NH2 2.75Å; E54-R169 IonicContact OE2-CZ 3.7Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 PolarHBondContact OE2-NE 2.8Å; E54-R169 IonicContact OE2-NH2 3.65Å; E54-R169 PolarHBondContact OE2-NH2 3.47Å; E54-N173 PolarHBondContact OE1-ND2 3.37Å
55G97.1Very high97.4Very high28 Ų2865 Ų6529%0.28933%0.327SS..  trans-70166.2-176.300000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.2Å; G55-E57 VanDerWaalsContact O-N 3.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.02Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P97.4Very high97.4Very high83 Ų8362.2 Ų62.254%0.53931%0.314SS..Hα-helixtrans-57.2-32.4-179.623.6-32.9000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.82Å; P56-W59 PolarHBondContact O-N 3.43Å; P56-D60 WeakPolarHBondContact O-CB 3.27Å; P56-D60 PolarHBondContact O-N 2.81Å
57E97.8Very high97.4Very high143 Ų14364.1 Ų64.167%0.66832%0.317SS*.Hα-helixtrans-62.9-32.8178.5-60.678.5-172.600112.6G55 R61G55-E57 PolarHBondContact O-N 3.2Å; G55-E57 VanDerWaalsContact O-N 3.17Å; E57-R61 WeakPolarHBondContact O-CB 3.13Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.12Å
58Y97.7Very high97.4Very high11 Ų1161.8 Ų61.84%0.04332%0.316CS..Hα-helixtrans-65.1-51174.2171.2-92.2000110.3I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CD1 3.68Å; E54-Y58 HydrophobicContact CB-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.13Å; E54-Y58 HydrophobicContact CG-CD2 4.48Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.02Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.82Å; Y58-R61 PolarHBondContact O-N 3.22Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.19Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.02Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.26Å; Y58-N62 PolarHBondContact O-N 3.02Å; Y58-N62 PolarHBondContact O-ND2 2.63Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.12Å; Y58-W166 AromaticContact CD2-CZ3 3.73Å; Y58-W166 HydrophobicContact CD2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CE3 4.17Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.42Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.26Å; Y58-Y170 PolarHBondContact OH-OH 2.95Å
59W98.4Very high97.4Very high38 Ų3863.4 Ų63.414%0.14432%0.324CS..Hα-helixtrans-64.5-42.3-177.4-64.3112000112.5V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.95Å; E44-W59 HydrophobicContact CB-CE3 4.23Å; E44-W59 HydrophobicContact CB-CZ3 4.41Å; E44-W59 HydrophobicContact CG-CE3 4.31Å; E44-W59 HydrophobicContact CG-CZ3 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.81Å; I51-W59 HydrophobicContact CG1-CZ2 4.05Å; I51-W59 HydrophobicContact CG2-CH2 3.92Å; I51-W59 HydrophobicContact CG2-CZ2 4.21Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; E54-W59 PolarHBondContact O-NE1 2.77Å; E54-W59 VanDerWaalsContact O-NE1 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 3.43Å; W59-T63 WeakPolarHBondContact O-CB 3.38Å; W59-T63 PolarHBondContact O-N 3.13Å; W59-T63 PolarHBondContact O-OG1 2.83Å
60D98.3Very high97.5Very high115 Ų11559.2 Ų59.262%0.61530%0.297SS*.Hα-helixtrans-65.5-45.3178.1-75.4-18.3000111.2P56 Q64P56-D60 WeakPolarHBondContact O-CB 3.27Å; P56-D60 PolarHBondContact O-N 2.81Å; D60-Q64 WeakPolarHBondContact O-CB 3.48Å; D60-Q64 PolarHBondContact O-N 3.36Å
61R97.9Very high97.6Very high121 Ų12163 Ų6346%0.45732%0.315SS..Hα-helixtrans-61.7-51.4179.4-176.9-175.869-177.91111.6E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.13Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.12Å; Y58-R61 PolarHBondContact O-N 3.22Å; R61-Q64 PolarHBondContact O-N 3.36Å; R61-I65 HydrophobicContact CG-CD1 4.24Å; R61-I65 WeakPolarHBondContact O-CG1 3.13Å; R61-I65 PolarHBondContact O-N 2.72Å
62N97.8Very high97.6Very high16 Ų1666.2 Ų66.29%0.08633%0.334CS..Hα-helixtrans-69.4-36.3-178.1-73-62.8000112.2E44 Y58 Q64 I65 F66E44-N62 WeakPolarHBondContact OE2-CB 3.38Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.19Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.02Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.26Å; Y58-N62 PolarHBondContact O-N 3.02Å; Y58-N62 PolarHBondContact O-ND2 2.63Å; N62-Q64 VanDerWaalsContact C-N 3.25Å; N62-Q64 PolarHBondContact O-N 3.08Å; N62-I65 WeakPolarHBondContact O-CB 3.49Å; N62-I65 PolarHBondContact O-N 2.86Å; N62-I65 VanDerWaalsContact O-N 3.15Å; N62-F66 HydrophobicContact CB-CE2 4.39Å; N62-F66 WeakPolarHBondContact O-CD2 3.38Å; N62-F66 PolarHBondContact O-N 2.8Å
63T98.5Very high97.6Very high15 Ų1560.6 Ų60.69%0.09231%0.308CS..Hα-helixtrans-55.7-43.3170.1-680000111.3R43 E44 W59 F66 K67R43-T63 HydrophobicContact CB-CG2 4.16Å; E44-T63 PolarHBondContact N-OG1 3.2Å; W59-T63 WeakPolarHBondContact O-CB 3.38Å; W59-T63 PolarHBondContact O-N 3.13Å; W59-T63 PolarHBondContact O-OG1 2.83Å; T63-F66 PolarHBondContact O-N 3.27Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.34Å; T63-K67 PolarHBondContact O-N 3.08Å
64Q98.4Very high97.7Very high111 Ų11157.8 Ų57.852%0.51929%0.293SS..Hα-helixtrans-68.9-35.3178.5-171.957.631.300112.8D60 R61 N62 T68D60-Q64 WeakPolarHBondContact O-CB 3.48Å; D60-Q64 PolarHBondContact O-N 3.36Å; R61-Q64 PolarHBondContact O-N 3.36Å; N62-Q64 VanDerWaalsContact C-N 3.25Å; N62-Q64 PolarHBondContact O-N 3.08Å; Q64-T68 PolarHBondContact O-N 3.03Å; Q64-T68 PolarHBondContact O-OG1 2.04Å
65I97.4Very high97.7Very high72 Ų7263 Ų6337%0.36932%0.317SS..Hα-helixtrans-59.7-52.7172.5-70166.9000109.7R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.24Å; R61-I65 WeakPolarHBondContact O-CG1 3.13Å; R61-I65 PolarHBondContact O-N 2.72Å; N62-I65 WeakPolarHBondContact O-CB 3.49Å; N62-I65 PolarHBondContact O-N 2.86Å; N62-I65 VanDerWaalsContact O-N 3.15Å; I65-K67 VanDerWaalsContact C-N 3.33Å; I65-K67 PolarHBondContact O-N 3.44Å; I65-T68 CarbonylContact O-C 3.57Å; I65-T68 WeakPolarHBondContact O-CA 3.35Å; I65-T68 VanDerWaalsContact O-CB 3.3Å; I65-T68 WeakPolarHBondContact O-CB 3.21Å; I65-T68 PolarHBondContact O-N 3Å; I65-N69 PolarHBondContact O-N 3.27Å; I65-N69 PolarHBondContact O-OD1 3.07Å
66F98Very high97.8Very high3 Ų364.4 Ų64.41%0.01332%0.318CS..Hα-helixtrans-68-29.6-178.1-67.1-56.4000114Y6 F21 S23 F35 E44 N62 T63 T68 N69 T70Y6-F66 AromaticContact CD1-CZ 3.99Å; Y6-F66 HydrophobicContact CD1-CZ 3.99Å; Y6-F66 AromaticContact CE1-CZ 3.89Å; Y6-F66 HydrophobicContact CE1-CZ 3.89Å; F21-F66 HydrophobicContact CE1-CB 4.16Å; F21-F66 AromaticContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CD1 3.97Å; F21-F66 HydrophobicContact CE1-CG 4.45Å; F21-F66 HydrophobicContact CZ-CD1 4.17Å; S23-F66 VanDerWaalsContact CB-CE1 3.45Å; S23-F66 WeakPolarHBondContact OG-CE1 3.31Å; S23-F66 WeakPolarHBondContact OG-CZ 3.47Å; F35-F66 HydrophobicContact CB-CB 4.09Å; F35-F66 HydrophobicContact CB-CD2 3.95Å; F35-F66 HydrophobicContact CB-CG 4.02Å; F35-F66 HydrophobicContact CD1-CB 3.77Å; F35-F66 HydrophobicContact CD1-CG 4.5Å; F35-F66 HydrophobicContact CD2-CB 3.68Å; F35-F66 HydrophobicContact CD2-CD2 4.39Å; F35-F66 HydrophobicContact CD2-CG 4.38Å; F35-F66 HydrophobicContact CE1-CB 4.07Å; F35-F66 HydrophobicContact CE2-CB 4Å; F35-F66 HydrophobicContact CG-CB 3.56Å; F35-F66 HydrophobicContact CG-CD2 4.27Å; F35-F66 HydrophobicContact CG-CG 4.06Å; F35-F66 HydrophobicContact CZ-CB 4.18Å; E44-F66 HydrophobicContact CB-CD2 4.39Å; E44-F66 HydrophobicContact CG-CD2 4.39Å; E44-F66 HydrophobicContact CG-CE2 4.14Å; E44-F66 WeakPolarHBondContact OE1-CE2 3.42Å; N62-F66 HydrophobicContact CB-CE2 4.39Å; N62-F66 WeakPolarHBondContact O-CD2 3.38Å; N62-F66 PolarHBondContact O-N 2.8Å; T63-F66 PolarHBondContact O-N 3.27Å; F66-T68 VanDerWaalsContact C-N 3.3Å; F66-N69 PolarHBondContact O-N 3Å; F66-T70 WeakPolarHBondContact O-CB 3.06Å; F66-T70 PolarHBondContact O-N 2.7Å; F66-T70 PolarHBondContact O-OG1 3.49Å
67K98Very high97.8Very high90 Ų9060.8 Ų60.839%0.39129%0.294SS..Hα-helixtrans-64-37168.4-76.7177.8179.6175.80112.3F35 P42 T63 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.3Å; F35-K67 HydrophobicContact CZ-CG 4.1Å; P42-K67 VanDerWaalsContact O-CE 3.28Å; P42-K67 WeakPolarHBondContact O-CE 3.43Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.34Å; T63-K67 PolarHBondContact O-N 3.08Å; I65-K67 VanDerWaalsContact C-N 3.33Å; I65-K67 PolarHBondContact O-N 3.44Å; K67-Q71 PolarHBondContact O-N 3.5Å
68T98Very high97.7Very high70 Ų7059.6 Ų59.643%0.42928%0.284SS..Hα-helixtrans-68.5-48.9175.3-54.20000110.1Q64 I65 F66 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.03Å; Q64-T68 PolarHBondContact O-OG1 2.04Å; I65-T68 CarbonylContact O-C 3.57Å; I65-T68 WeakPolarHBondContact O-CA 3.35Å; I65-T68 VanDerWaalsContact O-CB 3.3Å; I65-T68 WeakPolarHBondContact O-CB 3.21Å; I65-T68 PolarHBondContact O-N 3Å; F66-T68 VanDerWaalsContact C-N 3.3Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.06Å; T68-Q71 PolarHBondContact O-N 3.14Å; T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 2.99Å
69N97.2Very high97.7Very high39 Ų3960.4 Ų60.421%0.20929%0.29CS..Hα-helixtrans-57.2-39.3176-68.113000111.9D8 F21 I65 F66 Q71 T72 D73D8-N69 PolarHBondContact OD2-ND2 3.5Å; F21-N69 HydrophobicContact CE1-CB 4.44Å; F21-N69 HydrophobicContact CE2-CB 4Å; F21-N69 HydrophobicContact CZ-CB 3.74Å; I65-N69 PolarHBondContact O-N 3.27Å; I65-N69 PolarHBondContact O-OD1 3.07Å; F66-N69 PolarHBondContact O-N 3Å; N69-Q71 PolarHBondContact O-N 2.98Å; N69-T72 PolarHBondContact O-N 2.86Å; N69-T72 VanDerWaalsContact O-N 3.17Å; N69-D73 WeakPolarHBondContact O-CB 3.39Å; N69-D73 PolarHBondContact O-N 3.43Å
70T97.8Very high97.7Very high19 Ų1959 Ų5912%0.11729%0.285CS..Hα-helixtrans-55.5-38.4174.9-600000112.2F21 F66 T68 R74F21-T70 HydrophobicContact CB-CG2 3.88Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.49Å; F21-T70 WeakPolarHBondContact CG-OG1 3.43Å; F66-T70 WeakPolarHBondContact O-CB 3.06Å; F66-T70 PolarHBondContact O-N 2.7Å; F66-T70 PolarHBondContact O-OG1 3.49Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.06Å; T70-R74 WeakPolarHBondContact O-CB 3.49Å; T70-R74 PolarHBondContact O-N 2.82Å
71Q97.7Very high97.7Very high95 Ų9554.8 Ų54.844%0.44426%0.262SS..Hα-helixtrans-77.6-40.8176.9-61.4-52-51.400112.1K67 T68 N69 R74 E75K67-Q71 PolarHBondContact O-N 3.5Å; T68-Q71 PolarHBondContact O-N 3.14Å; N69-Q71 PolarHBondContact O-N 2.98Å; Q71-R74 WeakPolarHBondContact O-CB 3.1Å; Q71-R74 PolarHBondContact O-N 3.02Å; Q71-E75 PolarHBondContact O-N 2.54Å; Q71-E75 VanDerWaalsContact O-N 3.15Å
72T97.4Very high97.6Very high66 Ų6657 Ų5741%0.40527%0.271SS..Hα-helixtrans-58.5-52176-60.60000111.2T68 N69 R74 E75 D76T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 2.99Å; N69-T72 PolarHBondContact O-N 2.86Å; N69-T72 VanDerWaalsContact O-N 3.17Å; T72-R74 PolarHBondContact O-N 2.97Å; T72-E75 WeakPolarHBondContact O-CA 3.38Å; T72-E75 WeakPolarHBondContact O-CB 3.39Å; T72-E75 PolarHBondContact O-N 3.5Å; T72-D76 PolarHBondContact O-N 2.78Å
73D96.9Very high97.6Very high10 Ų1058.5 Ų58.55%0.05328%0.275CS..Hα-helixtrans-64.5-30.7-178.8-77.914000112.6A10 F21 N69 D76 L77 L94A10-D73 HydrophobicContact CB-CB 3.59Å; F21-D73 HydrophobicContact CD2-CB 4.31Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.46Å; F21-D73 VanDerWaalsContact CE2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.05Å; N69-D73 WeakPolarHBondContact O-CB 3.39Å; N69-D73 PolarHBondContact O-N 3.43Å; D73-D76 PolarHBondContact O-N 2.91Å; D73-L77 WeakPolarHBondContact O-CB 3.07Å; D73-L77 VanDerWaalsContact O-CG 3.27Å; D73-L77 WeakPolarHBondContact O-CG 3.38Å; D73-L77 PolarHBondContact O-N 3.37Å; D73-L94 HydrophobicContact CB-CD2 4.44Å
74R97.1Very high97.6Very high57 Ų5761 Ų6122%0.21528%0.284CS..Hα-helixtrans-63.4-41.9172.1173.7-170.9-178.9-159.72.3111.5E18 P19 T70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 3.34Å; E18-R74 IonicContact OE1-NE 3.76Å; E18-R74 IonicContact OE1-NH2 2.65Å; E18-R74 PolarHBondContact OE1-NH2 3.45Å; E18-R74 IonicContact OE2-CZ 3.04Å; E18-R74 IonicContact OE2-NE 2.63Å; E18-R74 PolarHBondContact OE2-NE 3.09Å; E18-R74 IonicContact OE2-NH2 3.05Å; E18-R74 PolarHBondContact OE2-NH2 3.33Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.15Å; T70-R74 WeakPolarHBondContact O-CB 3.49Å; T70-R74 PolarHBondContact O-N 2.82Å; Q71-R74 WeakPolarHBondContact O-CB 3.1Å; Q71-R74 PolarHBondContact O-N 3.02Å; T72-R74 PolarHBondContact O-N 2.97Å; R74-R78 WeakPolarHBondContact O-CG 3.07Å; R74-R78 PolarHBondContact O-N 3.03Å
75E97.4Very high97.5Very high121 Ų12162.9 Ų62.957%0.56530%0.297SS*.Hα-helixtrans-71.5-36.6175.8-68.3-174.8175.200112Q71 T72 R78 T79Q71-E75 PolarHBondContact O-N 2.54Å; Q71-E75 VanDerWaalsContact O-N 3.15Å; T72-E75 WeakPolarHBondContact O-CA 3.38Å; T72-E75 WeakPolarHBondContact O-CB 3.39Å; T72-E75 PolarHBondContact O-N 3.5Å; E75-R78 WeakPolarHBondContact O-CB 3.36Å; E75-R78 PolarHBondContact O-N 2.84Å; E75-T79 PolarHBondContact O-N 3.02Å; E75-T79 PolarHBondContact O-OG1 2.71Å
76D97.7Very high97.5Very high58 Ų5862.6 Ų62.631%0.3129%0.294SS..Hα-helixtrans-65.7-42.8176.4-73.5-22.8000111.4T72 D73 R78 T79 L80 L94T72-D76 PolarHBondContact O-N 2.78Å; D73-D76 PolarHBondContact O-N 2.91Å; D76-R78 VanDerWaalsContact C-N 3.28Å; D76-R78 PolarHBondContact O-N 2.86Å; D76-T79 CarbonylContact O-C 3.51Å; D76-T79 WeakPolarHBondContact O-CA 3.25Å; D76-T79 WeakPolarHBondContact O-CB 2.82Å; D76-T79 PolarHBondContact O-N 3.41Å; D76-L80 WeakPolarHBondContact O-CB 3.27Å; D76-L80 VanDerWaalsContact O-CG 3.29Å; D76-L80 WeakPolarHBondContact O-CG 3.35Å; D76-L80 PolarHBondContact O-N 2.73Å; D76-L94 HydrophobicContact CB-CD2 3.69Å
77L98Very high97.3Very high6 Ų666.1 Ų66.13%0.03132%0.319CS..Hα-helixtrans-55.4-42.6172-78.7168.5000111.9A10 P19 D73 T79 L80 L81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.92Å; P19-L77 HydrophobicContact CB-CD1 3.72Å; P19-L77 HydrophobicContact CG-CD1 3.84Å; D73-L77 WeakPolarHBondContact O-CB 3.07Å; D73-L77 VanDerWaalsContact O-CG 3.27Å; D73-L77 WeakPolarHBondContact O-CG 3.38Å; D73-L77 PolarHBondContact O-N 3.37Å; L77-T79 VanDerWaalsContact C-N 3.33Å; L77-T79 PolarHBondContact O-N 2.88Å; L77-L80 PolarHBondContact O-N 3.19Å; L77-L81 WeakPolarHBondContact O-CG 3.14Å; L77-L81 PolarHBondContact O-N 3.24Å; L77-L81 VanDerWaalsContact O-N 3.07Å; L77-H92 HydrophobicContact CD2-CB 4.3Å; L77-L94 HydrophobicContact CD2-CB 3.77Å; L77-L94 HydrophobicContact CG-CB 4.17Å; L77-Y117 HydrophobicContact CD2-CE2 4.08Å
78R96.6Very high97Very high119 Ų11970 Ų7045%0.44934%0.339SS..Hα-helixtrans-66.7-34.7175.4-69.2172.3177161.1-0.2112.5R74 E75 D76R74-R78 WeakPolarHBondContact O-CG 3.07Å; R74-R78 PolarHBondContact O-N 3.03Å; E75-R78 WeakPolarHBondContact O-CB 3.36Å; E75-R78 PolarHBondContact O-N 2.84Å; D76-R78 VanDerWaalsContact C-N 3.28Å; D76-R78 PolarHBondContact O-N 2.86Å
79T97.8Very high96.7Very high28 Ų2870.7 Ų70.717%0.17235%0.351CS..Hα-helixtrans-70.9-42.4177.3-660000111.5E75 D76 L77 R82 Y83E75-T79 PolarHBondContact O-N 3.02Å; E75-T79 PolarHBondContact O-OG1 2.71Å; D76-T79 CarbonylContact O-C 3.51Å; D76-T79 WeakPolarHBondContact O-CA 3.25Å; D76-T79 WeakPolarHBondContact O-CB 2.82Å; D76-T79 PolarHBondContact O-N 3.41Å; L77-T79 VanDerWaalsContact C-N 3.33Å; L77-T79 PolarHBondContact O-N 2.88Å; T79-R82 WeakPolarHBondContact O-CB 3.36Å; T79-R82 PolarHBondContact O-N 2.98Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 3.28Å; T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.39Å; T79-Y83 HydrophobicContact CG2-CE1 3.7Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 2.98Å
80L98.1Very high96.5Very high7 Ų769.9 Ų69.94%0.03735%0.352CS..Hα-helixtrans-63.3-42.5177.7-69.1164.3000111.4D76 L77 R82 Y83 Y84 L94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.27Å; D76-L80 VanDerWaalsContact O-CG 3.29Å; D76-L80 WeakPolarHBondContact O-CG 3.35Å; D76-L80 PolarHBondContact O-N 2.73Å; L77-L80 PolarHBondContact O-N 3.19Å; L80-R82 PolarHBondContact O-N 3.18Å; L80-Y83 PolarHBondContact O-N 2.75Å; L80-Y84 HydrophobicContact CD2-CE2 4.04Å; L80-Y84 VanDerWaalsContact O-CD2 3.29Å; L80-Y84 WeakPolarHBondContact O-CD2 3.47Å; L80-Y84 PolarHBondContact O-N 2.94Å; L80-L94 HydrophobicContact CD1-CB 4.5Å; L80-L94 HydrophobicContact CD1-CD1 3.81Å; L80-L94 HydrophobicContact CD1-CD2 4.12Å; L80-L94 HydrophobicContact CD1-CG 4.38Å; L80-Y117 HydrophobicContact CB-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CD2 3.57Å; L80-Y117 HydrophobicContact CD1-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CG 4.07Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.3Å; L80-Y122 HydrophobicContact CD2-CE1 3.96Å; L80-Y122 HydrophobicContact CD2-CE2 3.67Å; L80-Y122 VanDerWaalsContact CD2-CZ 3.48Å
81L97.3Very high96.4Very high27 Ų2772.9 Ų72.914%0.14137%0.374CS..Hα-helixtrans-49.9-44171.7-78.2175.1000112.2L77 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.14Å; L77-L81 PolarHBondContact O-N 3.24Å; L77-L81 VanDerWaalsContact O-N 3.07Å; L81-N85 PolarHBondContact O-N 3.31Å; L81-N85 VanDerWaalsContact O-N 3.08Å; L81-Q86 HydrophobicContact CD2-CB 3.67Å; L81-Q86 PolarHBondContact O-N 3.17Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.33Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.3Å
82R97.4Very high96.4Very high169 Ų16969.1 Ų69.164%0.63836%0.357SS*.Hα-helixtrans-70.7-42.3178.3-66.4-178.6-67.1-152.2-1.7112.4T79 L80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.36Å; T79-R82 PolarHBondContact O-N 2.98Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 3.28Å; L80-R82 PolarHBondContact O-N 3.18Å; R82-Y84 VanDerWaalsContact C-N 3.25Å; R82-Y84 PolarHBondContact O-N 3.19Å; R82-N85 PolarHBondContact O-N 3.05Å
83Y97.9Very high96.5Very high47 Ų4767.8 Ų67.818%0.18435%0.348CS..Hα-helixtrans-61.7-36.6179.5-72.2-1.8000112.3T79 L80 Y122 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.39Å; T79-Y83 HydrophobicContact CG2-CE1 3.7Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 2.98Å; L80-Y83 PolarHBondContact O-N 2.75Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.49Å; Y83-I141 HydrophobicContact CD1-CD1 4.28Å; Y83-I141 HydrophobicContact CE1-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.11Å; Y83-I141 HydrophobicContact CE2-CG2 4.12Å; Y83-I141 HydrophobicContact CG-CD1 4.4Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.23Å; Y83-K145 PolarHBondContact OH-NZ 3.13Å
84Y97.8Very high96.6Very high67 Ų6767.5 Ų67.526%0.26335%0.347SS..THydrogen-bonded Turntrans-95.33.2-179.8-68.4-74.2000114.2L80 R82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.04Å; L80-Y84 VanDerWaalsContact O-CD2 3.29Å; L80-Y84 WeakPolarHBondContact O-CD2 3.47Å; L80-Y84 PolarHBondContact O-N 2.94Å; R82-Y84 VanDerWaalsContact C-N 3.25Å; R82-Y84 PolarHBondContact O-N 3.19Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CG 4.43Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.35Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.48Å; Y84-D136 PolarHBondContact OH-OD1 2.82Å; Y84-D136 PolarHBondContact OH-OD2 3.42Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 4Å
85N96.9Very high96.7Very high151 Ų15168.5 Ų68.581%0.80735%0.354SS*.THydrogen-bonded Turntrans51.639.6-175.6-56.4-64.5000113.1L81 R82L81-N85 PolarHBondContact O-N 3.31Å; L81-N85 VanDerWaalsContact O-N 3.08Å; R82-N85 PolarHBondContact O-N 3.05Å
86Q96.8Very high96.7Very high66 Ų6663.1 Ų63.131%0.30833%0.33SS..  trans-88.4157.2-178.8-71.5166.8-35.800111.5L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.67Å; L81-Q86 PolarHBondContact O-N 3.17Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Q86-H92 PolarHBondContact NE2-CE1 3.17Å; Q86-H92 PolarHBondContact OE1-CE1 3.06Å; Q86-Y117 PolarHBondContact OE1-OH 3.46Å
87S94.2Very high96.7Very high77 Ų7761 Ų6154%0.53832%0.318SS..  trans-82.8149.4179.574.70000111.9A89 G90S87-A89 PolarHBondContact O-N 3.32Å; S87-A89 VanDerWaalsContact O-N 3.16Å; S87-G90 PolarHBondContact O-N 2.9Å
88E91.1Very high96.8Very high171 Ų17162.4 Ų62.480%0.79932%0.323SS*.THydrogen-bonded Turntrans-68.9-10.3175.9-61.4-173.6169.400113.5P14 G90P14-E88 WeakPolarHBondContact CB-O 3.22Å; P14-E88 WeakPolarHBondContact CG-O 3.29Å; E88-G90 VanDerWaalsContact C-N 3.34Å
89A92.1Very high96.9Very high84 Ų8456.8 Ų56.869%0.69430%0.302SS*.THydrogen-bonded Turntrans-80.6-16.3177.400000112.8S87S87-A89 PolarHBondContact O-N 3.32Å; S87-A89 VanDerWaalsContact O-N 3.16Å
90G92.5Very high96.9Very high22 Ų2255.4 Ų55.423%0.22729%0.294CS..SBendtrans-76.7140.1178.200000112.9P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.06Å; S87-G90 PolarHBondContact O-N 2.9Å; E88-G90 VanDerWaalsContact C-N 3.34Å; G90-H92 PolarHBondContact O-CD2 2.8Å
91S96Very high97Very high83 Ų8356.6 Ų56.658%0.5830%0.3SS*.  trans-85.5130.4165.5-178.60000108.6S12S12-S91 WeakPolarHBondContact O-CB 3.47Å; S12-S91 PolarHBondContact O-OG 3.41Å
92H98.1Very high97Very high16 Ų1655.4 Ų55.47%0.07429%0.294CS..  trans-132.2149.7-174.2-65.5-77.6000110.2S12 L77 L81 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.84Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 3.19Å; L77-H92 HydrophobicContact CD2-CB 4.3Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.33Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.3Å; Q86-H92 PolarHBondContact NE2-CE1 3.17Å; Q86-H92 PolarHBondContact OE1-CE1 3.06Å; G90-H92 PolarHBondContact O-CD2 2.8Å; H92-Y117 HydrophobicContact CB-CE2 3.86Å; H92-Y117 WeakPolarHBondContact CB-OH 3.17Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.87Å; H92-Y117 PolarHBondContact ND1-OH 3.15Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 3.84Å; H92-D118 IonicContact CG-OD1 3.52Å; H92-D118 IonicContact CG-OD2 2.77Å; H92-D118 IonicContact ND1-OD1 3.96Å; H92-D118 IonicContact ND1-OD2 3.92Å; H92-D118 PolarHBondContact ND1-OD2 3.2Å
93T98.6Very high97Very high37 Ų3747.6 Ų47.623%0.22727%0.266CS..EExtended strand (participates in β ladder)trans-125124.3-177.7-54.90000110.3T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.84Å; A10-T93 WeakPolarHBondContact O-CA 3.14Å; M11-T93 HydrophobicContact CG-CG2 3.91Å; T93-Q95 HydrophobicContact CG2-CG 3.81Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 WeakPolarHBondContact O-CD2 3.39Å; T93-D118 PolarHBondContact N-OD1 3.01Å; T93-D118 PolarHBondContact O-N 3.32Å
94L98.7Very high96.8Very high4 Ų451.1 Ų51.12%0.02129%0.294CS..EExtended strand (participates in β ladder)trans-104.7131.1168.1176.260.9000107.8T9 A10 D73 D76 L77 L80 Y115 A116T9-L94 WeakPolarHBondContact CA-O 3.21Å; A10-L94 HydrophobicContact CB-CB 4.46Å; A10-L94 PolarHBondContact N-O 2.86Å; A10-L94 PolarHBondContact O-N 2.84Å; D73-L94 HydrophobicContact CB-CD2 4.44Å; D76-L94 HydrophobicContact CB-CD2 3.69Å; L77-L94 HydrophobicContact CD2-CB 3.77Å; L77-L94 HydrophobicContact CG-CB 4.17Å; L80-L94 HydrophobicContact CD1-CB 4.5Å; L80-L94 HydrophobicContact CD1-CD1 3.81Å; L80-L94 HydrophobicContact CD1-CD2 4.12Å; L80-L94 HydrophobicContact CD1-CG 4.38Å; L94-Y115 HydrophobicContact CD1-CD1 4.25Å; L94-A116 WeakPolarHBondContact CD1-O 3.47Å
95Q98.7Very high96.7Very high78 Ų7852.9 Ų52.936%0.36431%0.308SS..EExtended strand (participates in β ladder)trans-127145176.7-55.3-177.7-90.600109.3D8 T9 T93 Y115 A116D8-Q95 VanDerWaalsContact O-CA 3.29Å; D8-Q95 WeakPolarHBondContact O-CA 3.28Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å; T9-Q95 PolarHBondContact OG1-NE2 3.36Å; T93-Q95 HydrophobicContact CG2-CG 3.81Å; Q95-Y115 CarbonylContact O-C 3.55Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.45Å; Q95-A116 HydrophobicContact CB-CB 4.44Å; Q95-A116 PolarHBondContact N-O 3.02Å; Q95-A116 PolarHBondContact O-N 3.34Å
96S98.4Very high96.5Very high8 Ų846.3 Ų46.36%0.05628%0.276CS..EExtended strand (participates in β ladder)trans-129.8150167.878.40000110.5F7 D8 Q114F7-S96 WeakPolarHBondContact CA-O 3.23Å; D8-S96 WeakPolarHBondContact CB-OG 3.19Å; D8-S96 PolarHBondContact N-O 2.89Å; D8-S96 PolarHBondContact O-N 2.85Å; S96-Q114 CarbonylContact C-O 3.56Å; S96-Q114 VanDerWaalsContact CA-O 3.23Å; S96-Q114 WeakPolarHBondContact CA-O 3.28Å
97M98.6Very high96.5Very high13 Ų1351.4 Ų51.46%0.06429%0.293CS..EExtended strand (participates in β ladder)trans-132.4124.3169.4-174.6-74.2-69.300108.1R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CG-SD 4.49Å; R5-M97 VanDerWaalsContact NH1-CE 3.32Å; R5-M97 PolarHBondContact NH1-SD 3.29Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.18Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 4Å; M97-H112 HydrophobicContact CE-CB 3.73Å; M97-H112 HydrophobicContact SD-CB 4.04Å; M97-N113 WeakPolarHBondContact O-CA 3.15Å; M97-Q114 HydrophobicContact CB-CG 3.91Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.89Å; M97-Q114 PolarHBondContact N-O 2.9Å; M97-Q114 PolarHBondContact O-N 2.77Å
98Y98.8Very high96.7Very high37 Ų3750 Ų5015%0.14528%0.279CS..EExtended strand (participates in β ladder)trans-139.4155.4176.864.6-89.7000111.1R5 Y6 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.47Å; Y6-Y98 HydrophobicContact CD2-CD2 4.42Å; Y6-Y98 AromaticContact CD2-CE2 3.71Å; Y6-Y98 HydrophobicContact CD2-CE2 3.71Å; Y6-Y98 AromaticContact CG-CE2 3.84Å; Y6-Y98 HydrophobicContact CG-CE2 3.84Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.27Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å; Y98-H112 WeakPolarHBondContact CA-O 3.43Å; Y98-H112 WeakPolarHBondContact CB-O 3.48Å; Y98-Y158 AromaticContact CD2-CE1 3.9Å; Y98-Y158 HydrophobicContact CD2-CE1 3.9Å; Y98-Y158 HydrophobicContact CE2-CE1 4.25Å
99G98.7Very high97Very high0 Ų047.3 Ų47.30%027%0.269CS..EExtended strand (participates in β ladder)trans154.7-174.6-179.100000114M4 H112 L159M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.18Å; G99-H112 PolarHBondContact N-O 2.85Å; G99-H112 PolarHBondContact O-N 2.89Å; G99-L159 WeakPolarHBondContact O-CD2 3.36Å
100C98.8Very high97.3Very high0 Ų048 Ų480%025%0.254CS..EExtended strand (participates in β ladder)trans-134.7145.3-172.551.80000111.5S3 M4 L108 R110 C163 V164S3-C100 CarbonylContact C-O 3.58Å; S3-C100 WeakPolarHBondContact CA-O 3.43Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.98Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.6Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.44Å; C100-C163 PolarHBondContact N-SG 3.26Å; C100-C163 WeakPolarHBondContact SG-CB 3.46Å; C100-C163 PolarHBondContact SG-O 3.15Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.97Å; C100-V164 HydrophobicContact CB-CG2 4.48Å
101D98.6Very high97.6Very high32 Ų3247.2 Ų47.217%0.17125%0.246CC..EExtended strand (participates in β ladder)trans-107.8134.7170.1-50.7-31.4000108.5H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.2Å; S3-D101 VanDerWaalsContact CB-OD1 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.46Å; R5-D101 IonicContact CZ-OD1 3.59Å; R5-D101 IonicContact NE-OD1 3.36Å; R5-D101 PolarHBondContact NE-OD1 3.41Å; R5-D101 IonicContact NH2-OD1 2.68Å; R5-D101 PolarHBondContact NH2-OD1 3.17Å; R5-D101 IonicContact NH2-OD2 3.8Å; R5-D101 PolarHBondContact NH2-OD2 2.98Å; D101-L109 PolarHBondContact O-N 2.83Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 2.96Å; D101-R110 PolarHBondContact O-N 2.67Å; D101-H112 IonicContact OD1-NE2 3.75Å; D101-H112 IonicContact OD2-CD2 3.62Å; D101-H112 IonicContact OD2-CE1 2.77Å; D101-H112 IonicContact OD2-NE2 3.22Å; D101-H112 PolarHBondContact OD2-NE2 3.16Å
102V98.4Very high97.7Very high2 Ų244.3 Ų44.31%0.01222%0.223CC..EExtended strand (participates in β ladder)trans-120.7144.8179.4-610000112.4S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.48Å; S1-V102 WeakPolarHBondContact CA-O 3.18Å; S1-V102 WeakPolarHBondContact CB-O 3.47Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.13Å; H2-V102 PolarHBondContact O-N 2.77Å; V102-R107 CarbonylContact C-O 3.53Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; V102-V164 HydrophobicContact CG1-CB 4.45Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.1Very high97.7Very high4 Ų444 Ų444%0.04122%0.222CC..  trans-75.5175.2176.800000112.6D105 G106 R107 L109G103-D105 PolarHBondContact O-N 2.84Å; G103-G106 WeakPolarHBondContact O-CA 3.38Å; G103-G106 PolarHBondContact O-N 2.88Å; G103-R107 PolarHBondContact N-O 2.85Å; G103-L109 VanDerWaalsContact CA-CD1 3.49Å
104P94.5Very high97.7Very high121 Ų12146.6 Ų46.679%0.78623%0.231SC*.THydrogen-bonded Turntrans-59.8-24174-22.334.1000113.7G106P104-G106 PolarHBondContact O-N 3Å
105D94.4Very high97.7Very high105 Ų10548.8 Ų48.856%0.56124%0.24SC*.THydrogen-bonded Turntrans-82.33.6173.466.4-10.5000113.1G103 R107G103-D105 PolarHBondContact O-N 2.84Å; D105-R107 HydrophobicContact CB-CG 4.46Å; D105-R107 PolarHBondContact O-N 2.88Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.41Å; D105-R107 WeakPolarHBondContact OD2-CD 3.38Å; D105-R107 VanDerWaalsContact OD2-CG 3.31Å; D105-R107 WeakPolarHBondContact OD2-CG 3.43Å
106G93.3Very high97.7Very high13 Ų1346 Ų4613%0.13423%0.23CC..SBendtrans71.43.5-177.700000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.38Å; G103-G106 PolarHBondContact O-N 2.88Å; P104-G106 PolarHBondContact O-N 3Å; G106-V164 WeakPolarHBondContact O-CG1 3.42Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.83Å; G106-R168 PolarHBondContact O-NH2 2.84Å
107R96.6Very high97.7Very high172 Ų17246 Ų4665%0.64923%0.229SC*.  trans-80.1150.7-179.7-60.8-177.580114.81110.6V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.53Å; V102-R107 VanDerWaalsContact CA-O 3.23Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; G103-R107 PolarHBondContact N-O 2.85Å; D105-R107 HydrophobicContact CB-CG 4.46Å; D105-R107 PolarHBondContact O-N 2.88Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.41Å; D105-R107 WeakPolarHBondContact OD2-CD 3.38Å; D105-R107 VanDerWaalsContact OD2-CG 3.31Å; D105-R107 WeakPolarHBondContact OD2-CG 3.43Å; R107-L109 PolarHBondContact O-N 3.41Å
108L98.3Very high97.7Very high48 Ų4848.5 Ų48.525%0.25124%0.242SC..EExtended strand (participates in β ladder)trans-57.1125.8174.2-175.369.7000110C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.33Å; L108-L129 HydrophobicContact CD2-CD1 4.1Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4.02Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å
109L97.9Very high97.7Very high114 Ų11449.6 Ų49.660%0.59727%0.265SS*.EExtended strand (participates in β ladder)trans-97.7-43168.7-68.3178.2000111.1D101 G103 R107D101-L109 PolarHBondContact O-N 2.83Å; G103-L109 VanDerWaalsContact CA-CD1 3.49Å; R107-L109 PolarHBondContact O-N 3.41Å
110R98Very high97.7Very high100 Ų10057.2 Ų57.238%0.37730%0.298SS..EExtended strand (participates in β ladder)trans-153.7135.2-177-173.3175.2-177.3118.57.5111.1C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.6Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 2.96Å; D101-R110 PolarHBondContact O-N 2.67Å; L108-R110 WeakPolarHBondContact CD1-O 3.33Å; R110-H112 WeakPolarHBondContact CD-CE1 3.49Å; R110-H112 PolarHBondContact NE-CE1 3.44Å; R110-E127 VanDerWaalsContact CZ-CD 3.5Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 2.71Å; R110-E127 IonicContact NH1-OE1 3.59Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 2.63Å; R110-E127 VanDerWaalsContact NH2-CG 3.25Å; R110-E127 IonicContact NH2-OE1 3.56Å; R110-E127 PolarHBondContact NH2-OE1 2.85Å
111G98.5Very high97.7Very high5 Ų563.7 Ų63.75%0.05233%0.333CS..EExtended strand (participates in β ladder)trans-101.7150.4166.900000110.9
112H98.6Very high97.7Very high22 Ų2262.7 Ų62.710%0.10233%0.326CS..EExtended strand (participates in β ladder)trans-130.9135.8179.9-56.4-95.5000109.6R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CE1 2.83Å; R5-H112 PolarHBondContact NH2-NE2 3.11Å; M97-H112 HydrophobicContact CE-CB 3.73Å; M97-H112 HydrophobicContact SD-CB 4.04Å; Y98-H112 WeakPolarHBondContact CA-O 3.43Å; Y98-H112 WeakPolarHBondContact CB-O 3.48Å; G99-H112 PolarHBondContact N-O 2.85Å; G99-H112 PolarHBondContact O-N 2.89Å; D101-H112 IonicContact OD1-NE2 3.75Å; D101-H112 IonicContact OD2-CD2 3.62Å; D101-H112 IonicContact OD2-CE1 2.77Å; D101-H112 IonicContact OD2-NE2 3.22Å; D101-H112 PolarHBondContact OD2-NE2 3.16Å; R110-H112 WeakPolarHBondContact CD-CE1 3.49Å; R110-H112 PolarHBondContact NE-CE1 3.44Å
113N98.6Very high97.7Very high10 Ų1062.8 Ų62.85%0.05333%0.327CS..EExtended strand (participates in β ladder)trans-151.7108.4162.4-172.54.7000108M97 Y115 L125 D155M97-N113 WeakPolarHBondContact O-CA 3.15Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.45Å; N113-L125 HydrophobicContact CB-CB 3.99Å; N113-L125 HydrophobicContact CB-CD2 4.15Å; N113-L125 WeakPolarHBondContact O-CB 3.47Å; N113-L125 PolarHBondContact O-N 3.12Å; N113-D155 VanDerWaalsContact ND2-CG 3.3Å; N113-D155 PolarHBondContact ND2-OD2 2.98Å
114Q98.6Very high97.8Very high90 Ų9064 Ų6442%0.42134%0.336SS..EExtended strand (participates in β ladder)trans-139145.6-175.665.9-173.31700111.5S96 M97 A124S96-Q114 CarbonylContact C-O 3.56Å; S96-Q114 VanDerWaalsContact CA-O 3.23Å; S96-Q114 WeakPolarHBondContact CA-O 3.28Å; M97-Q114 HydrophobicContact CB-CG 3.91Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.89Å; M97-Q114 PolarHBondContact N-O 2.9Å; M97-Q114 PolarHBondContact O-N 2.77Å; Q114-A124 HydrophobicContact CB-CB 3.92Å
115Y98.8Very high98Very high51 Ų5158.9 Ų58.920%0.230%0.303CS..EExtended strand (participates in β ladder)trans-123.2143.5-178.9-68.3-102.2000110.6L94 Q95 N113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.25Å; Q95-Y115 CarbonylContact O-C 3.55Å; Q95-Y115 VanDerWaalsContact O-CA 3.28Å; Q95-Y115 WeakPolarHBondContact O-CA 3.45Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.45Å; Y115-Y122 WeakPolarHBondContact O-CB 3.15Å; Y115-Y122 PolarHBondContact O-N 3.31Å; Y115-I123 HydrophobicContact CD2-CG2 4.12Å; Y115-I123 HydrophobicContact CG-CG2 4.41Å; Y115-I123 PolarHBondContact N-O 3.01Å; Y115-I123 PolarHBondContact O-N 3.48Å; Y115-W146 AromaticContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CZ3 4.28Å; Y115-W146 AromaticContact CE2-CH2 3.47Å; Y115-W146 HydrophobicContact CE2-CH2 3.47Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.47Å; Y115-W146 HydrophobicContact CE2-CZ3 4.07Å; Y115-W146 AromaticContact CZ-CH2 3.92Å
116A98.8Very high98.2Very high18 Ų1855.9 Ų55.915%0.14929%0.286CS..EExtended strand (participates in β ladder)trans-128.3144.6172.800000110.6L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.47Å; Q95-A116 HydrophobicContact CB-CB 4.44Å; Q95-A116 PolarHBondContact N-O 3.02Å; Q95-A116 PolarHBondContact O-N 3.34Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.5Å; A116-K120 VanDerWaalsContact CB-O 3.3Å; A116-K120 WeakPolarHBondContact CB-O 3.48Å
117Y98.8Very high98.4Very high10 Ų1061.8 Ų61.84%0.03931%0.31CS..EExtended strand (participates in β ladder)trans-125.7126.5176.3-173.9-121.6000110.1L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.08Å; L80-Y117 HydrophobicContact CB-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CD2 3.57Å; L80-Y117 HydrophobicContact CD1-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CG 4.07Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.41Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CG 4.43Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Q86-Y117 PolarHBondContact OE1-OH 3.46Å; H92-Y117 HydrophobicContact CB-CE2 3.86Å; H92-Y117 WeakPolarHBondContact CB-OH 3.17Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.87Å; H92-Y117 PolarHBondContact ND1-OH 3.15Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 WeakPolarHBondContact O-CD2 3.39Å; Y117-G119 PolarHBondContact O-N 2.97Å; Y117-K120 PolarHBondContact N-O 2.9Å; Y117-K120 PolarHBondContact O-N 3.32Å; Y117-K120 VanDerWaalsContact O-N 3.08Å
118D98.3Very high98.5Very high64 Ų6457.4 Ų57.434%0.34230%0.3SS..THydrogen-bonded Turntrans49.440.4-174.4-65.8-23000113.2H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 3.84Å; H92-D118 IonicContact CG-OD1 3.52Å; H92-D118 IonicContact CG-OD2 2.77Å; H92-D118 IonicContact ND1-OD1 3.96Å; H92-D118 IonicContact ND1-OD2 3.92Å; H92-D118 PolarHBondContact ND1-OD2 3.2Å; T93-D118 PolarHBondContact N-OD1 3.01Å; T93-D118 PolarHBondContact O-N 3.32Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.21Å
119G97.6Very high98.5Very high60 Ų6055.5 Ų55.562%0.61929%0.29SS*.THydrogen-bonded Turntrans779.9177.100000115.2Y117Y117-G119 PolarHBondContact O-N 2.97Å
120K98.6Very high98.5Very high161 Ų16158.2 Ų58.270%0.729%0.292SS*.EExtended strand (participates in β ladder)trans-115.4146.4175-62.1-178.1-177.1177.20110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.5Å; A116-K120 VanDerWaalsContact CB-O 3.3Å; A116-K120 WeakPolarHBondContact CB-O 3.48Å; Y117-K120 PolarHBondContact N-O 2.9Å; Y117-K120 PolarHBondContact O-N 3.32Å; Y117-K120 VanDerWaalsContact O-N 3.08Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.21Å; K120-Y122 PolarHBondContact O-N 3.04Å
121D98.7Very high98.5Very high136 Ų13655.3 Ų55.373%0.72729%0.287SS*.EExtended strand (participates in β ladder)trans-53.1136173.7-64.2-12000110.5A135D121-A135 HydrophobicContact CB-CB 4.25Å; D121-A135 WeakPolarHBondContact O-CB 3.28Å
122Y98.8Very high98.5Very high11 Ų1155.5 Ų55.54%0.04329%0.287CS..EExtended strand (participates in β ladder)trans-113.4-65.8178.2-179-114.9000110.4L80 Y83 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.3Å; L80-Y122 HydrophobicContact CD2-CE1 3.96Å; L80-Y122 HydrophobicContact CD2-CE2 3.67Å; L80-Y122 VanDerWaalsContact CD2-CZ 3.48Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.49Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.35Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y115-Y122 WeakPolarHBondContact O-CB 3.15Å; Y115-Y122 PolarHBondContact O-N 3.31Å; K120-Y122 PolarHBondContact O-N 3.04Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 PolarHBondContact O-N 2.97Å; Y122-A138 HydrophobicContact CE2-CB 4.43Å; Y122-A138 PolarHBondContact OH-O 3.12Å; Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 VanDerWaalsContact CE2-CA 3.47Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.21Å; Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 PolarHBondContact OH-OG1 2.72Å
123I98.8Very high98.5Very high3 Ų358.3 Ų58.32%0.01531%0.305CS..EExtended strand (participates in β ladder)trans-149.1142.1178.4-163.6173.6000110.2Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.12Å; Y115-I123 HydrophobicContact CG-CG2 4.41Å; Y115-I123 PolarHBondContact N-O 3.01Å; Y115-I123 PolarHBondContact O-N 3.48Å; I123-W132 HydrophobicContact CD1-CB 4.09Å; I123-W132 HydrophobicContact CD1-CD2 4.34Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.32Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.07Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å
124A98.9Very high98.5Very high30 Ų3058.9 Ų58.925%0.24831%0.311CS..EExtended strand (participates in β ladder)trans-135.7139.5179.300000112Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.92Å; A124-W132 VanDerWaalsContact C-CE3 3.44Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 2.97Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 2.86Å
125L98.9Very high98.5Very high14 Ų1457.4 Ų57.47%0.07331%0.314CS..EExtended strand (participates in β ladder)trans-71.2128.8171.1-175.665.4000108.6N113 L129 W132 A152 D155 L159N113-L125 HydrophobicContact CB-CB 3.99Å; N113-L125 HydrophobicContact CB-CD2 4.15Å; N113-L125 WeakPolarHBondContact O-CB 3.47Å; N113-L125 PolarHBondContact O-N 3.12Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.22Å; L125-W132 HydrophobicContact CB-CE3 3.98Å; L125-W132 HydrophobicContact CB-CH2 3.93Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.17Å; L125-W132 HydrophobicContact CD1-CE3 4.36Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.29Å; L125-W132 HydrophobicContact CG-CH2 4.46Å; L125-W132 VanDerWaalsContact N-CE3 3.34Å; L125-A152 HydrophobicContact CD1-CB 3.88Å; L125-D155 HydrophobicContact CD2-CB 4.03Å; L125-L159 HydrophobicContact CD2-CD1 3.8Å
126N98.8Very high98.5Very high42 Ų4257.5 Ų57.523%0.22532%0.319CS..  trans-74.2162.5179.7-67-29.3000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.66Å; N126-S131 WeakPolarHBondContact CB-O 3.3Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 3.47Å; N126-S131 PolarHBondContact ND2-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 2.87Å; N126-T133 PolarHBondContact ND2-OG1 3.43Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 2.89Å
127E98Very high98.5Very high136 Ų13661.9 Ų61.964%0.63634%0.344SS*.THydrogen-bonded Turntrans-59.4-21.2-179.3-67.9177.8-158.500114R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.5Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 2.71Å; R110-E127 IonicContact NH1-OE1 3.59Å; R110-E127 PolarHBondContact NH1-OE1 2.85Å; R110-E127 IonicContact NH1-OE2 2.63Å; R110-E127 VanDerWaalsContact NH2-CG 3.25Å; R110-E127 IonicContact NH2-OE1 3.56Å; R110-E127 PolarHBondContact NH2-OE1 2.85Å; E127-L129 PolarHBondContact O-N 3.48Å
128D98Very high98.4Very high80 Ų8061.7 Ų61.743%0.42834%0.344SS..THydrogen-bonded Turntrans-72.2-8.5174.669.15.5000113.7N126 R130 S131N126-D128 PolarHBondContact O-N 3.11Å; D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.32Å; D128-R130 PolarHBondContact O-N 2.83Å; D128-R130 PolarHBondContact OD1-N 2.65Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 3.12Å; D128-S131 PolarHBondContact OD1-OG 2.83Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.47Å; D128-S131 PolarHBondContact OD2-OG 3.19Å
129L98.4Very high98.5Very high9 Ų958.7 Ų58.75%0.04733%0.328CS..SBendtrans51.533.1-175-51.9-177.8000112.9L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.1Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.22Å; N126-L129 PolarHBondContact O-N 2.66Å; E127-L129 PolarHBondContact O-N 3.48Å; L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; L129-L159 HydrophobicContact CD1-CB 4.49Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.32Å
130R98.1Very high98.5Very high171 Ų17159.3 Ų59.365%0.64532%0.315SS*.SBendtrans-138.9-30.6-174.1-72168.9-171.2-98.5-0.2112.8D128D128-R130 VanDerWaalsContact O-CG 3.3Å; D128-R130 WeakPolarHBondContact O-CG 3.32Å; D128-R130 PolarHBondContact O-N 2.83Å; D128-R130 PolarHBondContact OD1-N 2.65Å
131S98.4Very high98.5Very high39 Ų3954.7 Ų54.727%0.27330%0.297SS..  trans-119.9162.9-177.464.30000111.7N126 D128N126-S131 WeakPolarHBondContact CB-O 3.3Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 3.47Å; N126-S131 PolarHBondContact ND2-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 2.87Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 3.12Å; D128-S131 PolarHBondContact OD1-OG 2.83Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.47Å; D128-S131 PolarHBondContact OD2-OG 3.19Å
132W98.8Very high98.5Very high9 Ų949 Ų493%0.03427%0.267CS..EExtended strand (participates in β ladder)trans-120.2146.5-177.6-62.491.5000110.8I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.09Å; I123-W132 HydrophobicContact CD1-CD2 4.34Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.32Å; I123-W132 HydrophobicContact CG1-CB 4.2Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; A124-W132 VanDerWaalsContact C-CE3 3.44Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 2.97Å; L125-W132 HydrophobicContact CB-CE3 3.98Å; L125-W132 HydrophobicContact CB-CH2 3.93Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.17Å; L125-W132 HydrophobicContact CD1-CE3 4.36Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.29Å; L125-W132 HydrophobicContact CG-CH2 4.46Å; L125-W132 VanDerWaalsContact N-CE3 3.34Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 PolarHBondContact O-NE2 3.04Å; W132-Q143 VanDerWaalsContact O-NE2 3.11Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.34Å; W132-W146 AromaticContact CE2-CE3 3.66Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.84Å; W132-W146 HydrophobicContact CE3-CZ3 3.84Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.44Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.89Å; W132-W146 HydrophobicContact CZ2-CZ3 3.89Å; W132-W146 AromaticContact CZ3-CE3 3.66Å; W132-W146 HydrophobicContact CZ3-CE3 3.66Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; W132-V151 HydrophobicContact CZ2-CB 4.45Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.45Å; W132-D155 WeakPolarHBondContact CZ2-OD2 3.38Å
133T98.8Very high98.5Very high80 Ų8050.3 Ų50.349%0.49127%0.274SS..EExtended strand (participates in β ladder)trans-107116165.8-65.70000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.37Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 2.86Å; N126-T133 PolarHBondContact ND2-OG1 3.43Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 2.89Å
134A98.8Very high98.5Very high22 Ų2257.8 Ų57.818%0.18230%0.302CS..EExtended strand (participates in β ladder)trans-93.4132.8174.600000110.3A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.36Å
135A98.6Very high98.5Very high59 Ų5961.9 Ų61.949%0.48831%0.314SS..SBendtrans-75.6-30.9-176.800000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.25Å; D121-A135 WeakPolarHBondContact O-CB 3.28Å; Y122-A135 VanDerWaalsContact O-CB 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 PolarHBondContact O-N 2.97Å
136D98.4Very high98.5Very high54 Ų5463.8 Ų63.829%0.28932%0.32SS..SBendtrans-151.2-175.2-178.769.420.3000113.5Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.48Å; Y84-D136 PolarHBondContact OH-OD1 2.82Å; Y84-D136 PolarHBondContact OH-OD2 3.42Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.21Å; D136-A138 WeakPolarHBondContact OD1-CA 3.42Å; D136-A138 WeakPolarHBondContact OD1-CB 3.46Å; D136-A138 PolarHBondContact OD1-N 2.93Å; D136-A139 PolarHBondContact O-N 3.38Å; D136-A139 PolarHBondContact OD1-N 2.85Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 3.15Å
137T98.1Very high98.5Very high110 Ų11066.3 Ų66.368%0.67533%0.331SS*.Hα-helixtrans-65.5-28-178.951.50000113.8
138A98Very high98.5Very high6 Ų664 Ų645%0.0534%0.335CS..Hα-helixtrans-72.3-45.9175.400000109.8Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 4Å; Y122-A138 HydrophobicContact CE2-CB 4.43Å; Y122-A138 PolarHBondContact OH-O 3.12Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.21Å; D136-A138 WeakPolarHBondContact OD1-CA 3.42Å; D136-A138 WeakPolarHBondContact OD1-CB 3.46Å; D136-A138 PolarHBondContact OD1-N 2.93Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.45Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 3.07Å
139A98.6Very high98.5Very high0 Ų063 Ų630%034%0.338CS..Hα-helixtrans-60.2-33.5174.700000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 VanDerWaalsContact CE2-CA 3.47Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.21Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.38Å; D136-A139 PolarHBondContact OD1-N 2.85Å; A139-I141 PolarHBondContact O-N 2.82Å; A139-T142 WeakPolarHBondContact O-CB 3.29Å; A139-T142 PolarHBondContact O-N 3.16Å; A139-Q143 PolarHBondContact O-N 3.37Å
140Q98.8Very high98.5Very high74 Ų7469.9 Ų69.935%0.34636%0.363SS..Hα-helixtrans-60.2-26.7173.4-74.5174.411.300113.2A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 3.15Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.45Å; Q140-R144 WeakPolarHBondContact O-CG 3.29Å; Q140-R144 PolarHBondContact O-N 2.86Å; Q140-R144 VanDerWaalsContact O-N 3.17Å
141I98.5Very high98.5Very high64 Ų6463 Ų6333%0.32834%0.34SS..Hα-helixtrans-68.1-45174-56.7171.2000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.28Å; Y83-I141 HydrophobicContact CE1-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.11Å; Y83-I141 HydrophobicContact CE2-CG2 4.12Å; Y83-I141 HydrophobicContact CG-CD1 4.4Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.23Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 3.07Å; A139-I141 PolarHBondContact O-N 2.82Å; I141-K145 WeakPolarHBondContact O-CG 3.4Å; I141-K145 PolarHBondContact O-N 2.82Å
142T98.5Very high98.5Very high16 Ų1661.6 Ų61.610%0.09833%0.331CS..Hα-helixtrans-62.6-46.8174.4-69.50000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 PolarHBondContact OH-OG1 2.72Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; A139-T142 WeakPolarHBondContact O-CB 3.29Å; A139-T142 PolarHBondContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.41Å; T142-K145 WeakPolarHBondContact O-CB 3.46Å; T142-K145 PolarHBondContact O-N 3.3Å; T142-K145 VanDerWaalsContact O-N 3.09Å; T142-W146 HydrophobicContact CG2-CD2 3.67Å; T142-W146 VanDerWaalsContact CG2-CE2 3.49Å; T142-W146 HydrophobicContact CG2-CE3 4.13Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.26Å; T142-W146 HydrophobicContact CG2-CZ2 3.83Å; T142-W146 HydrophobicContact CG2-CZ3 4.39Å; T142-W146 PolarHBondContact O-N 3.44Å
143Q98.8Very high98.5Very high39 Ų3965.3 Ų65.318%0.18235%0.348CS..Hα-helixtrans-51.1-52.7178.4176.2172.818.700112I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 PolarHBondContact O-NE2 3.04Å; W132-Q143 VanDerWaalsContact O-NE2 3.11Å; A134-Q143 HydrophobicContact CB-CB 4.36Å; A139-Q143 PolarHBondContact O-N 3.37Å; Q143-K145 VanDerWaalsContact C-N 3.3Å; Q143-K145 PolarHBondContact O-N 3.19Å; Q143-W146 PolarHBondContact O-N 3.24Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.35Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.46Å; Q143-E147 PolarHBondContact O-N 3.16Å
144R98.8Very high98.4Very high159 Ų15967.6 Ų67.660%0.635%0.353SS*.Hα-helixtrans-60.7-38.6-179.5-68.7170.6-1681567.7112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.29Å; Q140-R144 PolarHBondContact O-N 2.86Å; Q140-R144 VanDerWaalsContact O-N 3.17Å; T142-R144 PolarHBondContact O-N 3.41Å; R144-A148 WeakPolarHBondContact O-CB 3.48Å; R144-A148 PolarHBondContact O-N 3.17Å; R144-A148 VanDerWaalsContact O-N 3.07Å
145K98.3Very high98.4Very high116 Ų11668 Ų6850%0.50435%0.353SS..Hα-helixtrans-65.6-44.8176.3-72177.6176.3-177.10111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.13Å; I141-K145 WeakPolarHBondContact O-CG 3.4Å; I141-K145 PolarHBondContact O-N 2.82Å; T142-K145 WeakPolarHBondContact O-CB 3.46Å; T142-K145 PolarHBondContact O-N 3.3Å; T142-K145 VanDerWaalsContact O-N 3.09Å; Q143-K145 VanDerWaalsContact C-N 3.3Å; Q143-K145 PolarHBondContact O-N 3.19Å; K145-A148 PolarHBondContact O-N 3.02Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.49Å; K145-A149 PolarHBondContact O-N 3.23Å
146W98.6Very high98.4Very high54 Ų5467.6 Ų67.621%0.20534%0.339CS..Hα-helixtrans-69.4-37.4-178.5-75.88.5000112.8Y115 I123 W132 T142 Q143 A149 R150 V151Y115-W146 AromaticContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CZ3 4.28Å; Y115-W146 AromaticContact CE2-CH2 3.47Å; Y115-W146 HydrophobicContact CE2-CH2 3.47Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.47Å; Y115-W146 HydrophobicContact CE2-CZ3 4.07Å; Y115-W146 AromaticContact CZ-CH2 3.92Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.07Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.34Å; W132-W146 AromaticContact CE2-CE3 3.66Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.84Å; W132-W146 HydrophobicContact CE3-CZ3 3.84Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.44Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.89Å; W132-W146 HydrophobicContact CZ2-CZ3 3.89Å; W132-W146 AromaticContact CZ3-CE3 3.66Å; W132-W146 HydrophobicContact CZ3-CE3 3.66Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; T142-W146 HydrophobicContact CG2-CD2 3.67Å; T142-W146 VanDerWaalsContact CG2-CE2 3.49Å; T142-W146 HydrophobicContact CG2-CE3 4.13Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.26Å; T142-W146 HydrophobicContact CG2-CZ2 3.83Å; T142-W146 HydrophobicContact CG2-CZ3 4.39Å; T142-W146 PolarHBondContact O-N 3.44Å; Q143-W146 PolarHBondContact O-N 3.24Å; Q143-W146 VanDerWaalsContact O-N 3.16Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 2.96Å; W146-R150 WeakPolarHBondContact O-CA 3.15Å; W146-R150 PolarHBondContact O-N 3.3Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.26Å; W146-V151 HydrophobicContact CD2-CG2 4.48Å; W146-V151 HydrophobicContact CG-CB 4.07Å; W146-V151 HydrophobicContact CG-CG1 4.38Å; W146-V151 HydrophobicContact CG-CG2 3.81Å; W146-V151 PolarHBondContact O-N 3.5Å
147E98.6Very high98.4Very high95 Ų9568 Ų6844%0.44435%0.35SS..Hα-helixtrans-64-46.3172.1-72.9170.3174.800111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.35Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.46Å; Q143-E147 PolarHBondContact O-N 3.16Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 3.37Å; E147-R150 PolarHBondContact O-N 3.34Å; E147-R150 VanDerWaalsContact O-N 3.16Å
148A98.6Very high98.4Very high87 Ų8766 Ų6672%0.71933%0.33SS*.Hα-helixtrans-62.3-36.7176.800000112.7R144 K145R144-A148 WeakPolarHBondContact O-CB 3.48Å; R144-A148 PolarHBondContact O-N 3.17Å; R144-A148 VanDerWaalsContact O-N 3.07Å; K145-A148 PolarHBondContact O-N 3.02Å
149A98.3Very high98.4Very high60 Ų6065.8 Ų65.850%0.49633%0.328SS..THydrogen-bonded Turntrans-87.80.717800000114K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.49Å; K145-A149 PolarHBondContact O-N 3.23Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 2.96Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 3.37Å; A149-V151 VanDerWaalsContact C-N 3.28Å; A149-V151 HydrophobicContact CB-CG2 4.09Å; A149-V151 PolarHBondContact O-N 3.27Å
150R98.1Very high98.4Very high153 Ų15371.1 Ų71.158%0.57735%0.353SS*.THydrogen-bonded Turntrans53.739.3-178.6-58.8173.5168.5-122.9-3.8113.8W146 E147 A152 E153W146-R150 WeakPolarHBondContact O-CA 3.15Å; W146-R150 PolarHBondContact O-N 3.3Å; E147-R150 PolarHBondContact O-N 3.34Å; E147-R150 VanDerWaalsContact O-N 3.16Å; R150-A152 PolarHBondContact O-N 2.83Å; R150-E153 HydrophobicContact CB-CB 4.49Å; R150-E153 HydrophobicContact CB-CG 4.18Å; R150-E153 IonicContact CZ-OE1 3.59Å; R150-E153 IonicContact NE-OE1 3.89Å; R150-E153 IonicContact NH1-OE1 2.79Å; R150-E153 PolarHBondContact NH1-OE1 2.63Å; R150-E153 IonicContact NH1-OE2 3.46Å; R150-E153 PolarHBondContact NH1-OE2 2.65Å; R150-E153 WeakPolarHBondContact O-CB 3.27Å; R150-E153 PolarHBondContact O-N 3.05Å
151V98.4Very high98.4Very high28 Ų2868.5 Ų68.517%0.1735%0.346CS..Hα-helixtrans-58.6-37.6-177.91770000111.7W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CZ2-CB 4.45Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.26Å; W146-V151 HydrophobicContact CD2-CG2 4.48Å; W146-V151 HydrophobicContact CG-CB 4.07Å; W146-V151 HydrophobicContact CG-CG1 4.38Å; W146-V151 HydrophobicContact CG-CG2 3.81Å; W146-V151 PolarHBondContact O-N 3.5Å; A149-V151 VanDerWaalsContact C-N 3.28Å; A149-V151 HydrophobicContact CB-CG2 4.09Å; A149-V151 PolarHBondContact O-N 3.27Å; V151-E153 PolarHBondContact O-N 3.05Å; V151-E153 VanDerWaalsContact O-N 3.14Å; V151-Q154 WeakPolarHBondContact O-CB 3.37Å; V151-Q154 PolarHBondContact O-N 2.87Å; V151-D155 PolarHBondContact O-N 2.9Å; V151-D155 VanDerWaalsContact O-N 3.07Å
152A98.6Very high98.4Very high8 Ų868.4 Ų68.47%0.06635%0.349CS..Hα-helixtrans-58.4-29.5176.900000113.5L125 W132 R150 Q154 R156L125-A152 HydrophobicContact CD1-CB 3.88Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; R150-A152 PolarHBondContact O-N 2.83Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-R156 WeakPolarHBondContact O-CB 3.43Å; A152-R156 PolarHBondContact O-N 2.96Å
153E98.3Very high98.4Very high87 Ų8767.6 Ų67.641%0.40734%0.344SS..Hα-helixtrans-69-34.3176.5-64.1178.8-168.400111.6R150 V151 A157R150-E153 HydrophobicContact CB-CB 4.49Å; R150-E153 HydrophobicContact CB-CG 4.18Å; R150-E153 IonicContact CZ-OE1 3.59Å; R150-E153 IonicContact NE-OE1 3.89Å; R150-E153 IonicContact NH1-OE1 2.79Å; R150-E153 PolarHBondContact NH1-OE1 2.63Å; R150-E153 IonicContact NH1-OE2 3.46Å; R150-E153 PolarHBondContact NH1-OE2 2.65Å; R150-E153 WeakPolarHBondContact O-CB 3.27Å; R150-E153 PolarHBondContact O-N 3.05Å; V151-E153 PolarHBondContact O-N 3.05Å; V151-E153 VanDerWaalsContact O-N 3.14Å; E153-A157 PolarHBondContact O-N 3Å; E153-A157 VanDerWaalsContact O-N 3.15Å
154Q97.5Very high98.4Very high128 Ų12866.2 Ų66.260%0.59834%0.338SS*.Hα-helixtrans-72.6-46.6177.2-59.3176.645.500110.7V151 A152 R156 A157 Y158V151-Q154 WeakPolarHBondContact O-CB 3.37Å; V151-Q154 PolarHBondContact O-N 2.87Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.22Å; Q154-A157 WeakPolarHBondContact O-CB 3.39Å; Q154-A157 PolarHBondContact O-N 3.31Å; Q154-A157 VanDerWaalsContact O-N 3.16Å; Q154-Y158 PolarHBondContact O-N 3.38Å; Q154-Y158 VanDerWaalsContact O-N 3.12Å
155D98.1Very high98.4Very high32 Ų3264.6 Ų64.617%0.17134%0.337CS..Hα-helixtrans-61.2-44176.9-68.8-20.7000111.1N113 L125 W132 V151 A157 Y158 L159N113-D155 VanDerWaalsContact ND2-CG 3.3Å; N113-D155 PolarHBondContact ND2-OD2 2.98Å; L125-D155 HydrophobicContact CD2-CB 4.03Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.45Å; W132-D155 WeakPolarHBondContact CZ2-OD2 3.38Å; V151-D155 PolarHBondContact O-N 2.9Å; V151-D155 VanDerWaalsContact O-N 3.07Å; D155-A157 VanDerWaalsContact C-N 3.31Å; D155-A157 PolarHBondContact O-N 3.32Å; D155-Y158 PolarHBondContact O-N 2.86Å; D155-L159 HydrophobicContact CB-CD1 4.46Å; D155-L159 WeakPolarHBondContact O-CB 3.42Å; D155-L159 WeakPolarHBondContact O-CG 3.4Å; D155-L159 PolarHBondContact O-N 3.14Å
156R98.4Very high98.4Very high50 Ų5061.5 Ų61.519%0.18932%0.322CS..Hα-helixtrans-58.8-42.8175.3-173.6178.870.6-142.8-4.7111.7L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; A152-R156 WeakPolarHBondContact O-CB 3.43Å; A152-R156 PolarHBondContact O-N 2.96Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.22Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.05Å; R156-L159 PolarHBondContact O-N 3.02Å; R156-E160 WeakPolarHBondContact CD-OE1 3.38Å; R156-E160 HydrophobicContact CG-CG 3.9Å; R156-E160 WeakPolarHBondContact CG-OE1 3.17Å; R156-E160 WeakPolarHBondContact CG-OE2 3.36Å; R156-E160 IonicContact NE-OE2 3.47Å; R156-E160 WeakPolarHBondContact O-CB 3.3Å; R156-E160 WeakPolarHBondContact O-CG 3.37Å; R156-E160 PolarHBondContact O-N 3.48Å
157A98.6Very high98.3Very high63 Ų6359 Ų5952%0.52131%0.313SS..Hα-helixtrans-61.3-40.1178.500000112.2E153 Q154 D155 G161E153-A157 PolarHBondContact O-N 3Å; E153-A157 VanDerWaalsContact O-N 3.15Å; Q154-A157 WeakPolarHBondContact O-CB 3.39Å; Q154-A157 PolarHBondContact O-N 3.31Å; Q154-A157 VanDerWaalsContact O-N 3.16Å; D155-A157 VanDerWaalsContact C-N 3.31Å; D155-A157 PolarHBondContact O-N 3.32Å; A157-G161 PolarHBondContact O-N 2.76Å; A157-G161 VanDerWaalsContact O-N 3.16Å
158Y98.3Very high98.3Very high67 Ų6760.2 Ų60.226%0.26331%0.313SS..Iπ-helixtrans-66.1-48.9172.9168.5-99.7000111.9Y98 Q154 D155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.9Å; Y98-Y158 HydrophobicContact CD2-CE1 3.9Å; Y98-Y158 HydrophobicContact CE2-CE1 4.25Å; Q154-Y158 PolarHBondContact O-N 3.38Å; Q154-Y158 VanDerWaalsContact O-N 3.12Å; D155-Y158 PolarHBondContact O-N 2.86Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.05Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 2.86Å; Y158-T162 HydrophobicContact CD2-CG2 4.13Å; Y158-T162 HydrophobicContact CE2-CG2 4.09Å; Y158-T162 PolarHBondContact O-N 3.16Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 HydrophobicContact CE2-CB 4.38Å; Y158-C163 WeakPolarHBondContact O-CB 3.34Å; Y158-C163 PolarHBondContact O-N 3.32Å
159L98.7Very high98.2Very high2 Ų261.5 Ų61.51%0.0130%0.3CS..Iπ-helixtrans-67.4-38.8-174-69.2169.1000112.9G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.36Å; L125-L159 HydrophobicContact CD2-CD1 3.8Å; L129-L159 HydrophobicContact CD1-CB 4.49Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; D155-L159 HydrophobicContact CB-CD1 4.46Å; D155-L159 WeakPolarHBondContact O-CB 3.42Å; D155-L159 WeakPolarHBondContact O-CG 3.4Å; D155-L159 PolarHBondContact O-N 3.14Å; R156-L159 PolarHBondContact O-N 3.02Å; L159-V164 WeakPolarHBondContact O-CG2 3.27Å
160E98.4Very high98.1Very high111 Ų11158.8 Ų58.852%0.51928%0.277SS..Iπ-helixtrans-81.7-23.8177.9-68.5179.9165.400113.3L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.32Å; R156-E160 WeakPolarHBondContact CD-OE1 3.38Å; R156-E160 HydrophobicContact CG-CG 3.9Å; R156-E160 WeakPolarHBondContact CG-OE1 3.17Å; R156-E160 WeakPolarHBondContact CG-OE2 3.36Å; R156-E160 IonicContact NE-OE2 3.47Å; R156-E160 WeakPolarHBondContact O-CB 3.3Å; R156-E160 WeakPolarHBondContact O-CG 3.37Å; R156-E160 PolarHBondContact O-N 3.48Å
161G98.3Very high98Very high20 Ų2052.2 Ų52.221%0.20625%0.253CS..Iπ-helixtrans-109.1-95.3-177.500000112.2A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.76Å; A157-G161 VanDerWaalsContact O-N 3.16Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 2.86Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.09Å; G161-C163 VanDerWaalsContact O-N 3.17Å; G161-V164 PolarHBondContact O-N 3.31Å; G161-E165 WeakPolarHBondContact O-CG 3.25Å; G161-E165 PolarHBondContact O-N 2.9Å
162T98.1Very high97.9Very high61 Ų6156.8 Ų56.837%0.37427%0.272SS..Iπ-helixtrans-53.1-41.5-169.6-56.70000113.2Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.13Å; Y158-T162 HydrophobicContact CE2-CG2 4.09Å; Y158-T162 PolarHBondContact O-N 3.16Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; T162-V164 PolarHBondContact O-N 2.93Å; T162-E165 PolarHBondContact O-N 2.89Å; T162-W166 VanDerWaalsContact CG2-CD1 3.47Å; T162-W166 WeakPolarHBondContact O-CB 3.46Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 3.27Å
163C98.6Very high97.6Very high0 Ų058.1 Ų58.10%028%0.278CS..Hα-helixtrans-59.9-49.5178.6-171.70000111.7M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.44Å; C100-C163 PolarHBondContact N-SG 3.26Å; C100-C163 WeakPolarHBondContact SG-CB 3.46Å; C100-C163 PolarHBondContact SG-O 3.15Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.97Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.8Å; Y158-C163 HydrophobicContact CE2-CB 4.38Å; Y158-C163 WeakPolarHBondContact O-CB 3.34Å; Y158-C163 PolarHBondContact O-N 3.32Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.09Å; G161-C163 VanDerWaalsContact O-N 3.17Å; C163-W166 PolarHBondContact O-N 3.08Å; C163-L167 WeakPolarHBondContact O-CB 3.44Å; C163-L167 PolarHBondContact O-N 3.37Å
164V98.6Very high97.4Very high9 Ų954.1 Ų54.16%0.05526%0.26CS..Hα-helixtrans-66.5-41.1-179.6174.10000111.2C100 V102 G106 L108 L159 G161 T162 R168C100-V164 HydrophobicContact CB-CG2 4.48Å; V102-V164 HydrophobicContact CG1-CB 4.45Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.42Å; L108-V164 HydrophobicContact CB-CG2 4.02Å; L108-V164 HydrophobicContact CD1-CG2 3.92Å; L159-V164 WeakPolarHBondContact O-CG2 3.27Å; G161-V164 PolarHBondContact O-N 3.31Å; T162-V164 PolarHBondContact O-N 2.93Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.27Å; V164-R168 VanDerWaalsContact O-N 3.07Å
165E98.4Very high97.1Very high126 Ų12652.4 Ų52.459%0.58925%0.251SS*.Hα-helixtrans-61-47.5178.2-71.5172.9176.400111.9G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.25Å; G161-E165 PolarHBondContact O-N 2.9Å; T162-E165 PolarHBondContact O-N 2.89Å; E165-R168 PolarHBondContact O-N 3Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.14Å
166W98.1Very high96.4Very high51 Ų5156.4 Ų56.419%0.19327%0.272CS..Hα-helixtrans-70.4-40179.1-81.1101.2000112.6M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.23Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.12Å; Y58-W166 AromaticContact CD2-CZ3 3.73Å; Y58-W166 HydrophobicContact CD2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CE3 4.17Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.42Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; T162-W166 VanDerWaalsContact CG2-CD1 3.47Å; T162-W166 WeakPolarHBondContact O-CB 3.46Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 3.27Å; C163-W166 PolarHBondContact O-N 3.08Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.17Å; W166-R169 WeakPolarHBondContact O-CB 3.46Å; W166-R169 PolarHBondContact O-N 2.99Å; W166-R169 VanDerWaalsContact O-N 3.13Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.33Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.83Å; W166-Y170 HydrophobicContact CZ3-CE1 3.83Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.42Å; W166-Y170 PolarHBondContact O-N 3.16Å
167L98.3Very high95.7Very high0 Ų058 Ų580%029%0.288CS..Hα-helixtrans-57.6-45.2174.8175.152000111.2H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.45Å; M4-L167 HydrophobicContact SD-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.7Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.44Å; C163-L167 PolarHBondContact O-N 3.37Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.06Å; L167-Y170 PolarHBondContact O-N 3.04Å; L167-L171 HydrophobicContact CD1-CD1 3.92Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 4.06Å; L167-L171 VanDerWaalsContact O-CG 3.28Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.31Å
168R96.9Very high94.8Very high121 Ų12155.2 Ų55.246%0.45726%0.264SS..Hα-helixtrans-60.8-42.2175.7-71.7173.4-177-178.51.5112.5G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.83Å; G106-R168 PolarHBondContact O-NH2 2.84Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.27Å; V164-R168 VanDerWaalsContact O-N 3.07Å; E165-R168 PolarHBondContact O-N 3Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.17Å; R168-L171 PolarHBondContact O-N 3.24Å; R168-E172 PolarHBondContact O-N 3.39Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R96.8Very high93.5Very high115 Ų11557 Ų5743%0.43428%0.275SS..Hα-helixtrans-62-43.8176.2178.7175.4172.793.5-3.8111.5E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.67Å; E54-R169 IonicContact OE1-NE 3.78Å; E54-R169 PolarHBondContact OE1-NE 3.07Å; E54-R169 IonicContact OE1-NH2 2.72Å; E54-R169 PolarHBondContact OE1-NH2 2.75Å; E54-R169 IonicContact OE2-CZ 3.7Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 PolarHBondContact OE2-NE 2.8Å; E54-R169 IonicContact OE2-NH2 3.65Å; E54-R169 PolarHBondContact OE2-NH2 3.47Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.14Å; W166-R169 WeakPolarHBondContact O-CB 3.46Å; W166-R169 PolarHBondContact O-N 2.99Å; W166-R169 VanDerWaalsContact O-N 3.13Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.06Å; R169-E172 PolarHBondContact O-N 2.86Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 2.98Å; R169-N173 PolarHBondContact O-OD1 3.17Å
170Y96.8Very high91.7Very high3 Ų365.8 Ų65.81%0.01231%0.308CS..Hα-helixtrans-67.2-37.5179.3-61.5-28.1000113M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.14Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.93Å; F32-Y170 HydrophobicContact CZ-CD2 4.19Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å; W50-Y170 HydrophobicContact CE3-CD1 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.14Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.39Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; I51-Y170 HydrophobicContact CD1-CD1 3.73Å; I51-Y170 HydrophobicContact CD1-CE1 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.26Å; Y58-Y170 PolarHBondContact OH-OH 2.95Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.33Å; W166-Y170 AromaticContact CE3-CZ 3.39Å; W166-Y170 AromaticContact CZ3-CE1 3.83Å; W166-Y170 HydrophobicContact CZ3-CE1 3.83Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.42Å; W166-Y170 PolarHBondContact O-N 3.16Å; L167-Y170 PolarHBondContact O-N 3.04Å; Y170-N173 PolarHBondContact O-N 3Å; Y170-G174 PolarHBondContact O-N 3.33Å
171L96.3Very high89.4Confident15 Ų1567.4 Ų67.48%0.07934%0.34CS..Hα-helixtrans-62.8-41.9173.4-69.2167.4000111.8H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.06Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; L167-L171 HydrophobicContact CD1-CD1 3.92Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 4.06Å; L167-L171 VanDerWaalsContact O-CG 3.28Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.31Å; R168-L171 PolarHBondContact O-N 3.24Å; L171-G174 CarbonylContact O-C 3.6Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 PolarHBondContact O-N 3.38Å; L171-L178 HydrophobicContact CD2-CB 4.36Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å
172E95.1Very high89Confident124 Ų12469.8 Ų69.858%0.57935%0.346SS*.Hα-helixtrans-67.1-44.4175.9-172.861.6-152.400111.5R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.39Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 2.86Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.07Å; E172-K175 WeakPolarHBondContact O-CB 3.33Å
173N94.2Very high88.5Confident36 Ų3670.2 Ų70.219%0.19335%0.345CS..Hα-helixtrans-62.5-39.8177.7-65.7-6.2000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.4Å; W50-N173 WeakPolarHBondContact CB-O 3.48Å; Q53-N173 PolarHBondContact NE2-ND2 3.24Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.17Å; Q53-N173 PolarHBondContact NE2-OD1 3.15Å; E54-N173 PolarHBondContact OE1-ND2 3.37Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 2.98Å; R169-N173 PolarHBondContact O-OD1 3.17Å; Y170-N173 PolarHBondContact O-N 3Å
174G93Very high87.9Confident2 Ų274.1 Ų74.12%0.02136%0.364CS..THydrogen-bonded Turntrans-98.613-174.700000114.3Y170 L171 E172 D176 T177 L178Y170-G174 PolarHBondContact O-N 3.33Å; L171-G174 CarbonylContact O-C 3.6Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.07Å; G174-D176 VanDerWaalsContact C-N 3.27Å; G174-D176 PolarHBondContact O-N 2.79Å; G174-D176 VanDerWaalsContact O-N 3.11Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.49Å; G174-T177 PolarHBondContact O-N 3.41Å; G174-T177 PolarHBondContact O-OG1 3.16Å; G174-L178 PolarHBondContact O-N 3.34Å
175K90.4Very high87.3Confident92 Ų9277.9 Ų77.940%0.438%0.382SS..Hα-helixtrans-48.2-45-168.4-167.7177.5-171.8165.20114.3L171 E172 T177 E179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 PolarHBondContact O-N 3.38Å; E172-K175 WeakPolarHBondContact O-CB 3.33Å; K175-T177 PolarHBondContact O-N 3.46Å; K175-E179 WeakPolarHBondContact CE-OE2 3.48Å; K175-E179 VanDerWaalsContact CG-CD 3.44Å; K175-E179 HydrophobicContact CG-CG 4.11Å; K175-E179 VanDerWaalsContact CG-OE2 3.23Å; K175-E179 WeakPolarHBondContact CG-OE2 3.46Å; K175-E179 WeakPolarHBondContact O-CB 3.43Å; K175-E179 PolarHBondContact O-N 3.43Å
176D84.8Confident86.6Confident117 Ų11774.9 Ų74.963%0.62637%0.369SS*.Hα-helixtrans-66.1-20.5-179.3-81.5-42.6000114.3G174 R180G174-D176 VanDerWaalsContact C-N 3.27Å; G174-D176 PolarHBondContact O-N 2.79Å; G174-D176 VanDerWaalsContact O-N 3.11Å; D176-R180 WeakPolarHBondContact O-CD 3.31Å; D176-R180 PolarHBondContact O-NE 2.91Å; D176-R180 VanDerWaalsContact O-NE 3.13Å; D176-R180 IonicContact OD1-CZ 3.97Å; D176-R180 IonicContact OD1-NH2 2.98Å; D176-R180 PolarHBondContact OD1-NH2 2.85Å
177T82.8Confident85.9Confident83 Ų8376.5 Ų76.551%0.50938%0.381SS..Hα-helixtrans-108.8-37.5-177.753.70000113.4G174 K175G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.49Å; G174-T177 PolarHBondContact O-N 3.41Å; G174-T177 PolarHBondContact O-OG1 3.16Å; K175-T177 PolarHBondContact O-N 3.46Å
178L80.6Confident85Confident5 Ų582 Ų823%0.02641%0.408CS..Hα-helixtrans-88.7-33.1-172.1-63.5173.3000112.9V27 T30 W50 L171 G174 R180V27-L178 HydrophobicContact CB-CD1 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.41Å; T30-L178 HydrophobicContact CG2-CD2 4.22Å; W50-L178 HydrophobicContact CZ2-CD1 3.99Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å; L171-L178 HydrophobicContact CD2-CB 4.36Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; G174-L178 PolarHBondContact O-N 3.34Å; L178-R180 VanDerWaalsContact C-N 3.29Å; L178-R180 PolarHBondContact O-N 2.95Å
179E71.2Confident84.1Confident104 Ų10479 Ų7949%0.48641%0.405SS..THydrogen-bonded Turntrans-83.7-4.6179.9-63.4-173166.900113.5K175K175-E179 WeakPolarHBondContact CE-OE2 3.48Å; K175-E179 VanDerWaalsContact CG-CD 3.44Å; K175-E179 HydrophobicContact CG-CG 4.11Å; K175-E179 VanDerWaalsContact CG-OE2 3.23Å; K175-E179 WeakPolarHBondContact CG-OE2 3.46Å; K175-E179 WeakPolarHBondContact O-CB 3.43Å; K175-E179 PolarHBondContact O-N 3.43Å
180R61.3Low83Confident187 Ų18776 Ų7671%0.70640%0.402SS*.THydrogen-bonded Turntrans-97.8-7.2178.4-61.2-171.2-169.5174.99.8113.6D176 L178D176-R180 WeakPolarHBondContact O-CD 3.31Å; D176-R180 PolarHBondContact O-NE 2.91Å; D176-R180 VanDerWaalsContact O-NE 3.13Å; D176-R180 IonicContact OD1-CZ 3.97Å; D176-R180 IonicContact OD1-NH2 2.98Å; D176-R180 PolarHBondContact OD1-NH2 2.85Å; L178-R180 VanDerWaalsContact C-N 3.29Å; L178-R180 PolarHBondContact O-N 2.95Å
181A49.7Very low81.7Confident144 Ų14482.6 Ų82.6100%1.1944%0.438SS*.  trans-85.40-178.500000111.8

Retrieved 181 of 181 residues in 285.8 ms (Link to these results)

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