A0A078BNN6_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A078BNN6, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.8Very high98.4Very high103 Ų10339.8 Ų39.872%0.7221%0.212SC*.  0158037.90000107.2L102S1-L102 VanDerWaalsContact CA-O 3.28Å; S1-L102 WeakPolarHBondContact CA-O 3.47Å; S1-L102 WeakPolarHBondContact CB-O 3.46Å
2H98.3Very high98.3Very high47 Ų4738 Ų3822%0.21821%0.205CC..EExtended strand (participates in β ladder)trans-140.8158.7179.8-66.9-76.7000110.3D28 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 2.71Å; H2-D28 IonicContact CG-OD2 3.6Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.55Å; H2-D28 PolarHBondContact ND1-OD2 3.38Å; H2-L102 PolarHBondContact N-O 3.26Å; H2-L102 VanDerWaalsContact N-O 3.16Å; H2-L102 PolarHBondContact O-N 2.75Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å
3S98.6Very high98.2Very high25 Ų2540.9 Ų40.918%0.17521%0.211CC..EExtended strand (participates in β ladder)trans-133.1150.8177.366.90000111.5V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.33Å; S3-D28 PolarHBondContact N-OD1 3.06Å; S3-D28 PolarHBondContact O-N 3.09Å; S3-C100 WeakPolarHBondContact CA-O 3.12Å; S3-D101 WeakPolarHBondContact CB-OD1 3.43Å
4M98.8Very high97.8Very high0 Ų042.2 Ų42.20%022%0.223CC..EExtended strand (participates in β ladder)trans-125.1125.3167.2-173.917365.100107.9Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.25Å; M4-Y6 HydrophobicContact CG-CE2 4.37Å; M4-Y6 HydrophobicContact SD-CE2 4.31Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.39Å; M4-V27 HydrophobicContact CG-CG2 4.27Å; M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.33Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.07Å; M4-C100 PolarHBondContact N-O 3.1Å; M4-C100 PolarHBondContact O-N 3.35Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 WeakPolarHBondContact CE-SG 3.19Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.97Å; M4-L167 HydrophobicContact CB-CG 4.22Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.37Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å
5R98.8Very high97.5Very high49 Ų4945.3 Ų45.319%0.18527%0.27CS..EExtended strand (participates in β ladder)trans-132.9139.5-176.4-57.7-62.1-177.381.55.1110.7F7 G25 Y26 F98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.57Å; R5-F7 HydrophobicContact CB-CZ 3.82Å; R5-F7 HydrophobicContact CG-CZ 4.44Å; R5-G25 WeakPolarHBondContact O-CA 3.39Å; R5-Y26 PolarHBondContact N-O 3.49Å; R5-Y26 PolarHBondContact O-N 3.31Å; R5-F98 WeakPolarHBondContact CA-O 3.03Å; R5-D101 IonicContact CZ-OD1 3.18Å; R5-D101 IonicContact NE-OD1 3.77Å; R5-D101 PolarHBondContact NE-OD1 2.74Å; R5-D101 VanDerWaalsContact NH2-CG 3.34Å; R5-D101 IonicContact NH2-OD1 3.73Å; R5-D101 PolarHBondContact NH2-OD1 3.18Å; R5-D101 IonicContact NH2-OD2 2.65Å; R5-D101 PolarHBondContact NH2-OD2 3.12Å; R5-D101 VanDerWaalsContact NH2-OD2 3.12Å; R5-H112 PolarHBondContact NH2-NE2 2.96Å; R5-H112 VanDerWaalsContact NH2-NE2 3.18Å
6Y98.9Very high97.3Very high15 Ų1555.4 Ų55.46%0.05930%0.301CS..EExtended strand (participates in β ladder)trans-112.4136.3167.4-70.3-87.5000109.2M4 Y8 V24 F32 V33 Y66 M97 F98M4-Y6 HydrophobicContact CE-CE2 4.25Å; M4-Y6 HydrophobicContact CG-CE2 4.37Å; M4-Y6 HydrophobicContact SD-CE2 4.31Å; Y6-Y8 HydrophobicContact CD1-CE1 4.45Å; Y6-V24 WeakPolarHBondContact CA-O 3.4Å; Y6-F32 HydrophobicContact CE1-CZ 4.11Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-V33 HydrophobicContact CE1-CG2 4.04Å; Y6-Y66 WeakPolarHBondContact CE1-OH 3.24Å; Y6-M97 WeakPolarHBondContact O-CA 3.37Å; Y6-F98 VanDerWaalsContact CB-CE1 3.47Å; Y6-F98 VanDerWaalsContact CB-CZ 3.49Å; Y6-F98 AromaticContact CD2-CE2 3.85Å; Y6-F98 HydrophobicContact CD2-CE2 3.85Å; Y6-F98 AromaticContact CD2-CZ 3.85Å; Y6-F98 HydrophobicContact CD2-CZ 3.85Å; Y6-F98 HydrophobicContact CG-CE1 4.31Å; Y6-F98 HydrophobicContact CG-CE2 4.29Å; Y6-F98 AromaticContact CG-CZ 3.82Å; Y6-F98 HydrophobicContact CG-CZ 3.82Å; Y6-F98 PolarHBondContact N-O 3.06Å; Y6-F98 PolarHBondContact O-N 2.82Å
7F98.9Very high97.1Very high83 Ų8355.4 Ų55.436%0.36432%0.317SS..EExtended strand (participates in β ladder)trans-120.9115.2178.3-57.9-93.5000108.9R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.57Å; R5-F7 HydrophobicContact CB-CZ 3.82Å; R5-F7 HydrophobicContact CG-CZ 4.44Å; F7-S23 WeakPolarHBondContact O-CA 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.31Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 3.32Å; F7-Y26 HydrophobicContact CD2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; F7-R96 WeakPolarHBondContact CA-O 3.28Å; F7-M97 HydrophobicContact CD1-CB 4.11Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.27Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.12Å
8Y98.8Very high97Very high12 Ų1257.4 Ų57.45%0.04732%0.323CS..EExtended strand (participates in β ladder)trans-104.9140.5176.2-58.6-10.7000109.5Y6 F21 I22 S23 Y66 Q69 Q95 R96 F98Y6-Y8 HydrophobicContact CD1-CE1 4.45Å; Y8-F21 HydrophobicContact CD1-CZ 4.15Å; Y8-F21 HydrophobicContact CD2-CE2 4.1Å; Y8-F21 AromaticContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CE2-CZ 4.4Å; Y8-F21 AromaticContact CG-CE2 4Å; Y8-F21 HydrophobicContact CG-CE2 4Å; Y8-F21 AromaticContact CG-CZ 3.84Å; Y8-F21 HydrophobicContact CG-CZ 3.84Å; Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.46Å; Y8-S23 VanDerWaalsContact CD1-CB 3.5Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.26Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.32Å; Y8-Y66 HydrophobicContact CE1-CD1 4.26Å; Y8-Y66 AromaticContact CE1-CE1 3.78Å; Y8-Y66 HydrophobicContact CE1-CE1 3.78Å; Y8-Y66 AromaticContact CZ-CE1 3.9Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.17Å; Y8-Q69 HydrophobicContact CD2-CG 3.79Å; Y8-Q69 HydrophobicContact CE2-CG 3.7Å; Y8-Q95 VanDerWaalsContact O-CA 3.3Å; Y8-Q95 WeakPolarHBondContact O-CA 3.19Å; Y8-R96 HydrophobicContact CD2-CB 4.45Å; Y8-R96 PolarHBondContact N-O 2.74Å; Y8-R96 PolarHBondContact O-N 3.01Å; Y8-F98 HydrophobicContact CD1-CE1 4.4Å; Y8-F98 HydrophobicContact CD2-CE1 4.13Å; Y8-F98 AromaticContact CE1-CE1 3.81Å; Y8-F98 HydrophobicContact CE1-CE1 3.81Å; Y8-F98 HydrophobicContact CE1-CZ 4.22Å; Y8-F98 AromaticContact CE2-CE1 3.52Å; Y8-F98 HydrophobicContact CE2-CE1 3.52Å; Y8-F98 HydrophobicContact CE2-CZ 4.11Å; Y8-F98 AromaticContact CZ-CE1 3.36Å; Y8-F98 AromaticContact CZ-CZ 3.64Å; Y8-F98 VanDerWaalsContact OH-CZ 3.3Å; Y8-F98 WeakPolarHBondContact OH-CZ 3.49Å
9T98.9Very high97Very high36 Ų3655.9 Ų55.922%0.22132%0.316CS..EExtended strand (participates in β ladder)trans-136.6118.1173.1-570000109M11 F21 I22 T93 L94 Q95T9-M11 HydrophobicContact CG2-CG 3.89Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; T9-I22 PolarHBondContact N-O 3.02Å; T9-I22 PolarHBondContact O-N 3.42Å; T9-T93 HydrophobicContact CG2-CG2 3.95Å; T9-L94 WeakPolarHBondContact CA-O 3.45Å; T9-Q95 HydrophobicContact CG2-CG 4.29Å
10A98.8Very high97Very high2 Ų256.8 Ų56.82%0.01731%0.314CS..EExtended strand (participates in β ladder)trans-110.9122.7171.800000109.7R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.4Å; A10-F21 HydrophobicContact CB-CD2 4.33Å; A10-D73 HydrophobicContact CB-CB 3.64Å; A10-L77 HydrophobicContact CB-CD1 4Å; A10-T93 WeakPolarHBondContact O-CA 3.49Å; A10-L94 HydrophobicContact CB-CB 4.39Å; A10-L94 PolarHBondContact N-O 2.9Å; A10-L94 PolarHBondContact O-N 3.38Å
11M98.6Very high97.1Very high66 Ų6654.1 Ų54.133%0.32530%0.299SS..EExtended strand (participates in β ladder)trans-119.6115.7-177.4-58.7176.1-58.700109.8T9 P19 R20 I22 T93T9-M11 HydrophobicContact CG2-CG 3.89Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.47Å; M11-P19 WeakPolarHBondContact O-CB 3.36Å; M11-R20 HydrophobicContact CE-CB 4.3Å; M11-R20 PolarHBondContact N-O 2.89Å; M11-R20 PolarHBondContact O-N 3.11Å; M11-I22 HydrophobicContact CE-CD1 4.5Å; M11-T93 HydrophobicContact CG-CG2 4.16Å
12S97.9Very high97.3Very high18 Ų1851 Ų5113%0.12627%0.274CS..  trans-68.5153.6171.976.90000110.5S91 H92S12-S91 PolarHBondContact O-OG 3.18Å; S12-H92 PolarHBondContact N-O 3.24Å; S12-H92 PolarHBondContact OG-N 3.27Å; S12-H92 PolarHBondContact OG-O 3.17Å
13R96.4Very high97.4Very high76 Ų7648.9 Ų48.929%0.28726%0.264SS..  trans-149.171.1179.850.4175.6175.7-164-7.2110.6G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.37Å; R13-R16 HydrophobicContact CB-CB 4.18Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.2Å; R13-R16 PolarHBondContact NE-O 3.25Å; R13-R16 PolarHBondContact O-N 2.86Å; R13-E18 PolarHBondContact NE-O 2.62Å; R13-E18 PolarHBondContact NH2-O 3.17Å; R13-E18 VanDerWaalsContact NH2-O 3.14Å; R13-D38 IonicContact CZ-OD1 2.79Å; R13-D38 IonicContact CZ-OD2 3.78Å; R13-D38 IonicContact NH1-OD1 3.57Å; R13-D38 IonicContact NH1-OD2 3.67Å; R13-D38 PolarHBondContact NH1-OD2 3.29Å; R13-D38 IonicContact NH2-OD1 2.82Å; R13-D38 PolarHBondContact NH2-OD1 2.91Å; R13-D38 IonicContact NH2-OD2 3.84Å; R13-D38 PolarHBondContact NH2-OD2 2.84Å
14P92.9Very high97.4Very high59 Ų5949.1 Ų49.138%0.38327%0.265SS..THydrogen-bonded Turntrans-49.2131.5-176.2-26.834.8000112.2R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.28Å; P14-R16 PolarHBondContact O-N 2.82Å; P14-E88 WeakPolarHBondContact CB-O 3.36Å; P14-E88 WeakPolarHBondContact CG-O 3.19Å; P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.48Å
15G93.3Very high97.4Very high89 Ų8949.1 Ų49.192%0.91827%0.265SS*.THydrogen-bonded Turntrans780.1-176.800000115.9R13R13-G15 PolarHBondContact O-N 3.37Å
16R94.4Very high97.4Very high206 Ų20650 Ų5078%0.77727%0.269SS*.SBendtrans-125.326.1178.6-58.5-173.2-177174.81.7113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.18Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.2Å; R13-R16 PolarHBondContact NE-O 3.25Å; R13-R16 PolarHBondContact O-N 2.86Å; P14-R16 VanDerWaalsContact C-N 3.28Å; P14-R16 PolarHBondContact O-N 2.82Å
17G92.9Very high97.4Very high55 Ų5549.3 Ų49.357%0.56727%0.266SS*.SBendtrans94.4-162179.800000113.6
18E95.2Very high97.3Very high93 Ų9346.9 Ų46.944%0.43526%0.257SS..SBendtrans-73.3158.9-177.8-65.2-55.5159.200112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 2.62Å; R13-E18 PolarHBondContact NH2-O 3.17Å; R13-E18 VanDerWaalsContact NH2-O 3.14Å; E18-R20 PolarHBondContact O-N 2.86Å; E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 IonicContact OE1-CZ 3Å; E18-R74 VanDerWaalsContact OE1-CZ 3.31Å; E18-R74 IonicContact OE1-NE 2.89Å; E18-R74 IonicContact OE1-NH2 2.7Å; E18-R74 PolarHBondContact OE1-NH2 3.46Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 2.83Å; E18-R74 IonicContact OE2-NE 2.8Å; E18-R74 PolarHBondContact OE2-NE 2.84Å; E18-R74 IonicContact OE2-NH2 3.04Å; E18-R74 PolarHBondContact OE2-NH2 3.11Å; E18-R74 VanDerWaalsContact OE2-NH2 3.16Å
19P97.4Very high97.3Very high28 Ų2849.2 Ų49.218%0.18227%0.27CS..PPolyproline II helixtrans-52.4133.4173.7-25.734.5000111.7M11 R74 L77M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.47Å; M11-P19 WeakPolarHBondContact O-CB 3.36Å; P19-R74 HydrophobicContact CG-CB 4.39Å; P19-R74 HydrophobicContact CG-CG 4.2Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.84Å
20R98.4Very high97.3Very high73 Ų7348.2 Ų48.228%0.27526%0.264SS..EExtended strand (participates in β ladder)trans-78.4129.3173.5-177-177.8-174.8178.8-1.9108.6A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.51Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.4Å; M11-R20 HydrophobicContact CE-CB 4.3Å; M11-R20 PolarHBondContact N-O 2.89Å; M11-R20 PolarHBondContact O-N 3.11Å; E18-R20 PolarHBondContact O-N 2.86Å; R20-I22 HydrophobicContact CG-CG1 4.21Å; R20-D36 IonicContact CZ-OD1 2.68Å; R20-D36 IonicContact CZ-OD2 2.62Å; R20-D36 IonicContact NE-OD1 3.16Å; R20-D36 PolarHBondContact NE-OD1 3.28Å; R20-D36 IonicContact NE-OD2 2.71Å; R20-D36 IonicContact NH2-OD1 3.78Å; R20-D36 PolarHBondContact NH2-OD1 3.17Å; R20-D36 IonicContact NH2-OD2 3.98Å; R20-D36 PolarHBondContact NH2-OD2 3.15Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.32Å; R20-D38 IonicContact NE-OD2 3.96Å
21F98.8Very high97.3Very high2 Ų250.8 Ų50.81%0.00928%0.276CS..EExtended strand (participates in β ladder)trans-110.3127.1175.3176.2-93.8000110.1Y8 T9 A10 F35 S37 Y66 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CZ 4.15Å; Y8-F21 HydrophobicContact CD2-CE2 4.1Å; Y8-F21 AromaticContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CE2-CZ 4.4Å; Y8-F21 AromaticContact CG-CE2 4Å; Y8-F21 HydrophobicContact CG-CE2 4Å; Y8-F21 AromaticContact CG-CZ 3.84Å; Y8-F21 HydrophobicContact CG-CZ 3.84Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.33Å; F21-F35 AromaticContact CD1-CD1 3.73Å; F21-F35 HydrophobicContact CD1-CD1 3.73Å; F21-F35 AromaticContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CD1-CE1 3.85Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.34Å; F21-S37 PolarHBondContact N-OG 2.88Å; F21-S37 PolarHBondContact O-N 3.29Å; F21-S37 PolarHBondContact O-OG 3.36Å; F21-Y66 HydrophobicContact CE1-CD1 4.16Å; F21-Y66 HydrophobicContact CE1-CG 4.49Å; F21-Y66 HydrophobicContact CZ-CD1 4.43Å; F21-Q69 HydrophobicContact CE2-CB 4.37Å; F21-Q69 HydrophobicContact CE2-CG 3.76Å; F21-Q69 HydrophobicContact CZ-CB 4.08Å; F21-Q69 HydrophobicContact CZ-CG 3.79Å; F21-A70 HydrophobicContact CB-CB 3.66Å; F21-A70 HydrophobicContact CD1-CB 3.95Å; F21-A70 HydrophobicContact CD2-CB 4.36Å; F21-A70 HydrophobicContact CG-CB 3.73Å; F21-D73 HydrophobicContact CD2-CB 4.47Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.38Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.4Å
22I98.9Very high97.3Very high38 Ų3847.7 Ų47.720%0.19526%0.26CS..EExtended strand (participates in β ladder)trans-124.7134.7175.3-55.1176.9000107.9Y8 T9 M11 R20 F35Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.46Å; T9-I22 PolarHBondContact N-O 3.02Å; T9-I22 PolarHBondContact O-N 3.42Å; M11-I22 HydrophobicContact CE-CD1 4.5Å; R20-I22 HydrophobicContact CG-CG1 4.21Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å
23S98.9Very high97.4Very high1 Ų146.8 Ų46.81%0.00725%0.254CS..EExtended strand (participates in β ladder)trans-125.6138.6170.7165.50000109.6F7 Y8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.45Å; Y8-S23 VanDerWaalsContact CD1-CB 3.5Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.26Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.32Å; S23-R34 CarbonylContact O-C 3.51Å; S23-R34 VanDerWaalsContact O-CA 3.31Å; S23-R34 WeakPolarHBondContact O-CA 2.96Å; S23-F35 PolarHBondContact N-O 3.3Å; S23-F35 PolarHBondContact O-N 3.1Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.39Å
24V98.9Very high97.5Very high30 Ų3047.2 Ų47.218%0.18226%0.256CS..EExtended strand (participates in β ladder)trans-133.1140.3169.4-63.90000109.9Y6 F7 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.4Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.31Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 3.32Å; V24-Y26 HydrophobicContact CB-CE2 4.06Å; V24-Y26 HydrophobicContact CG2-CD2 4.28Å; V24-Y26 HydrophobicContact CG2-CE2 3.76Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; V24-R34 HydrophobicContact CG1-CB 4.43Å; V24-R34 HydrophobicContact CG1-CG 4.24Å
25G98.8Very high97.7Very high0 Ų044.6 Ų44.60%024%0.238CC..EExtended strand (participates in β ladder)trans-113.4137.7176.600000111R5 Q31 F32 V33R5-G25 WeakPolarHBondContact O-CA 3.39Å; G25-Q31 WeakPolarHBondContact O-CA 3.48Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.02Å; G25-V33 PolarHBondContact N-O 3.28Å; G25-V33 VanDerWaalsContact N-O 3.13Å
26Y98.9Very high98Very high68 Ų6841 Ų4127%0.26720%0.198SC..EExtended strand (participates in β ladder)trans-126.2141.6178.8-78.1-102.4000111.1M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.39Å; R5-Y26 PolarHBondContact N-O 3.49Å; R5-Y26 PolarHBondContact O-N 3.31Å; F7-Y26 HydrophobicContact CD2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CD2 4.04Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.06Å; V24-Y26 HydrophobicContact CG2-CD2 4.28Å; V24-Y26 HydrophobicContact CG2-CE2 3.76Å; Y26-T30 WeakPolarHBondContact CA-O 3.38Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.36Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.85Å; Y26-F32 VanDerWaalsContact N-CE1 3.34Å
27V98.8Very high98.2Very high0 Ų032.8 Ų32.80%017%0.172CC..EExtended strand (participates in β ladder)trans-110.1117.8156.4176.80000106.4S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.33Å; M4-V27 HydrophobicContact CG-CG2 4.27Å; V27-D29 PolarHBondContact O-N 3.02Å; V27-T30 PolarHBondContact N-O 3.17Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 2.85Å; V27-F32 HydrophobicContact CG2-CD1 4.06Å; V27-F32 HydrophobicContact CG2-CE1 4.06Å; V27-W50 HydrophobicContact CB-CH2 4.44Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.19Å; V27-Y170 HydrophobicContact CG2-CD2 4.05Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.11Å
28D98.4Very high98.5Very high33 Ų3333.3 Ų33.318%0.17616%0.162CC..THydrogen-bonded Turntrans48.1-125.3-166.3-51.6-42.3000110.8H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 2.71Å; H2-D28 IonicContact CG-OD2 3.6Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.55Å; H2-D28 PolarHBondContact ND1-OD2 3.38Å; S3-D28 PolarHBondContact N-OD1 3.06Å; S3-D28 PolarHBondContact O-N 3.09Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D98.4Very high98.6Very high61 Ų6130.7 Ų30.733%0.32616%0.156SC..THydrogen-bonded Turntrans-91.411.7178.5-63.2-48.5000113.7V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.02Å; D29-Y208 HydrophobicContact CB-CE2 3.79Å; D29-P209 WeakPolarHBondContact OD2-CA 3.49Å; D29-P209 WeakPolarHBondContact OD2-CB 3.5Å; D29-A210 WeakPolarHBondContact OD2-CB 3.47Å; D29-A210 PolarHBondContact OD2-N 2.78Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.79Å
30T98.6Very high98.6Very high15 Ų1534.9 Ų34.99%0.09219%0.194CC..EExtended strand (participates in β ladder)trans-106.9111.4-177.9-58.20000111.3Y26 V27 D28 F32 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.38Å; V27-T30 PolarHBondContact N-O 3.17Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 2.85Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 3.29Å; T30-L178 HydrophobicContact CG2-CD2 4.06Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.45Å; T30-Y208 PolarHBondContact OG1-OH 3.37Å; T30-R238 PolarHBondContact OG1-NE 3Å
31Q98.6Very high98.6Very high56 Ų5635 Ų3526%0.26221%0.205SC..EExtended strand (participates in β ladder)trans-66.6132.1171.9-167.6-179.7-3.600110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.36Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.85Å; Q31-V33 PolarHBondContact NE2-O 2.92Å; Q31-R47 HydrophobicContact CG-CB 4.19Å; Q31-R47 HydrophobicContact CG-CG 4.41Å
32F98.8Very high98.5Very high0 Ų036.3 Ų36.30%021%0.214CC..EExtended strand (participates in β ladder)trans-122.8-22.4-179.874.3-83.9000114.7M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.33Å; Y6-F32 HydrophobicContact CE1-CZ 4.11Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.02Å; Y26-F32 VanDerWaalsContact N-CE1 3.34Å; V27-F32 HydrophobicContact CG2-CD1 4.06Å; V27-F32 HydrophobicContact CG2-CE1 4.06Å; T30-F32 PolarHBondContact O-N 3.29Å; F32-R47 PolarHBondContact O-N 2.6Å; F32-A48 HydrophobicContact CB-CB 4.07Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.08Å; F32-W50 HydrophobicContact CG-CZ3 4.09Å; F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 3.94Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.26Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CZ-CD2 4.41Å; F32-Y170 AromaticContact CZ-CE2 3.96Å; F32-Y170 HydrophobicContact CZ-CE2 3.96Å
33V98.8Very high98.5Very high0 Ų041 Ų410%023%0.23CC..EExtended strand (participates in β ladder)trans-140.9157.8176.4-72.10000112.7Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.04Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; G25-V33 PolarHBondContact N-O 3.28Å; G25-V33 VanDerWaalsContact N-O 3.13Å; Q31-V33 PolarHBondContact NE2-O 2.92Å; V33-E44 HydrophobicContact CB-CG 3.91Å; V33-E44 HydrophobicContact CG1-CG 3.96Å; V33-E45 WeakPolarHBondContact CA-O 3.44Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; V33-W59 HydrophobicContact CG1-CH2 4.16Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å
34R98.8Very high98.5Very high85 Ų8541.4 Ų41.432%0.32123%0.231SC..EExtended strand (participates in β ladder)trans-143.4146.7170.1177.7176.8170.8-176.1-3.6110.9S23 V24 D36 E44 E45 R47S23-R34 CarbonylContact O-C 3.51Å; S23-R34 VanDerWaalsContact O-CA 3.31Å; S23-R34 WeakPolarHBondContact O-CA 2.96Å; V24-R34 HydrophobicContact CG1-CB 4.43Å; V24-R34 HydrophobicContact CG1-CG 4.24Å; R34-D36 IonicContact CZ-OD2 3.48Å; R34-D36 IonicContact NH2-OD2 3.52Å; R34-D36 PolarHBondContact NH2-OD2 3.34Å; R34-E44 WeakPolarHBondContact O-CA 3.47Å; R34-E45 PolarHBondContact N-O 2.95Å; R34-E45 PolarHBondContact O-N 3.44Å; R34-R47 HydrophobicContact CB-CG 4.09Å
35F98.9Very high98.5Very high3 Ų343.5 Ų43.51%0.01324%0.239CC..EExtended strand (participates in β ladder)trans-130.9142.4162.5178.4-81.3000109.5F21 I22 S23 P42 R43 Y66 K67F21-F35 AromaticContact CD1-CD1 3.73Å; F21-F35 HydrophobicContact CD1-CD1 3.73Å; F21-F35 AromaticContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CD1-CE1 3.85Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.34Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å; S23-F35 PolarHBondContact N-O 3.3Å; S23-F35 PolarHBondContact O-N 3.1Å; F35-P42 HydrophobicContact CE1-CB 4.4Å; F35-P42 HydrophobicContact CE2-CB 3.9Å; F35-P42 HydrophobicContact CZ-CB 3.63Å; F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.33Å; F35-Y66 HydrophobicContact CB-CD2 3.76Å; F35-Y66 HydrophobicContact CB-CE2 4.29Å; F35-Y66 HydrophobicContact CB-CG 3.91Å; F35-Y66 HydrophobicContact CD1-CG 4.42Å; F35-Y66 AromaticContact CD2-CD2 3.83Å; F35-Y66 HydrophobicContact CD2-CD2 3.83Å; F35-Y66 HydrophobicContact CD2-CG 4.05Å; F35-Y66 AromaticContact CG-CD2 3.94Å; F35-Y66 HydrophobicContact CG-CD2 3.94Å; F35-Y66 AromaticContact CG-CG 3.88Å; F35-Y66 HydrophobicContact CG-CG 3.88Å; F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 3.98Å
36D98.8Very high98.5Very high14 Ų1445.7 Ų45.78%0.07525%0.253CS..EExtended strand (participates in β ladder)trans-140.4119.1176.6-165.4-24.8000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.68Å; R20-D36 IonicContact CZ-OD2 2.62Å; R20-D36 IonicContact NE-OD1 3.16Å; R20-D36 PolarHBondContact NE-OD1 3.28Å; R20-D36 IonicContact NE-OD2 2.71Å; R20-D36 IonicContact NH2-OD1 3.78Å; R20-D36 PolarHBondContact NH2-OD1 3.17Å; R20-D36 IonicContact NH2-OD2 3.98Å; R20-D36 PolarHBondContact NH2-OD2 3.15Å; R34-D36 IonicContact CZ-OD2 3.48Å; R34-D36 IonicContact NH2-OD2 3.52Å; R34-D36 PolarHBondContact NH2-OD2 3.34Å; D36-D38 PolarHBondContact O-N 3.05Å; D36-D38 PolarHBondContact OD1-N 3Å; D36-D38 VanDerWaalsContact OD1-N 3.11Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 2.93Å
37S98.6Very high98.4Very high34 Ų3448 Ų4824%0.23826%0.261CS..THydrogen-bonded Turntrans-65.8-21.3-178.968.40000113.4F21 A39 P42F21-S37 PolarHBondContact N-OG 2.88Å; F21-S37 PolarHBondContact O-N 3.29Å; F21-S37 PolarHBondContact O-OG 3.36Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-P42 WeakPolarHBondContact O-CG 3.4Å
38D98.1Very high98.4Very high65 Ų6548.2 Ų48.235%0.34826%0.263SS..THydrogen-bonded Turntrans-88-2.8179.3-78.87.1000112.8R13 R20 D36R13-D38 IonicContact CZ-OD1 2.79Å; R13-D38 IonicContact CZ-OD2 3.78Å; R13-D38 IonicContact NH1-OD1 3.57Å; R13-D38 IonicContact NH1-OD2 3.67Å; R13-D38 PolarHBondContact NH1-OD2 3.29Å; R13-D38 IonicContact NH2-OD1 2.82Å; R13-D38 PolarHBondContact NH2-OD1 2.91Å; R13-D38 IonicContact NH2-OD2 3.84Å; R13-D38 PolarHBondContact NH2-OD2 2.84Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.32Å; R20-D38 IonicContact NE-OD2 3.96Å; D36-D38 PolarHBondContact O-N 3.05Å; D36-D38 PolarHBondContact OD1-N 3Å; D36-D38 VanDerWaalsContact OD1-N 3.11Å
39A97.8Very high98.4Very high38 Ų3851.7 Ų51.731%0.31429%0.288SS..SBendtrans-62.7151.1172.400000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 2.93Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 PolarHBondContact O-N 2.86Å; A39-P42 VanDerWaalsContact O-CD 3.24Å; A39-P42 WeakPolarHBondContact O-CD 3.24Å; A39-P42 VanDerWaalsContact O-CG 3.31Å; A39-P42 WeakPolarHBondContact O-CG 3.07Å
40A97.7Very high98.3Very high117 Ų11749.7 Ų49.797%0.96728%0.276SS*.SBendtrans-59.6-32.2179.600000113
41S97.6Very high98.3Very high74 Ų7449 Ų4952%0.51727%0.271SS..SBendtrans-135.887172.6-174.20000108.8A39 R43A39-S41 PolarHBondContact O-N 2.86Å; S41-R43 PolarHBondContact O-N 3.28Å; S41-R43 VanDerWaalsContact O-N 3.14Å
42P98.1Very high98.3Very high30 Ų3052.3 Ų52.320%0.19529%0.287CS..  trans-62117.1-174-25.836.2000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.4Å; F35-P42 HydrophobicContact CE2-CB 3.9Å; F35-P42 HydrophobicContact CZ-CB 3.63Å; S37-P42 WeakPolarHBondContact O-CG 3.4Å; A39-P42 VanDerWaalsContact O-CD 3.24Å; A39-P42 WeakPolarHBondContact O-CD 3.24Å; A39-P42 VanDerWaalsContact O-CG 3.31Å; A39-P42 WeakPolarHBondContact O-CG 3.07Å; P42-K67 WeakPolarHBondContact O-CE 3.35Å; P42-K67 PolarHBondContact O-NZ 3.35Å
43R98.5Very high98.2Very high138 Ų13858 Ų5852%0.52131%0.313SS..  trans-144158.5178-66.5-169.1173.3-156.8-6.1110F35 S41 T63F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.33Å; S41-R43 PolarHBondContact O-N 3.28Å; S41-R43 VanDerWaalsContact O-N 3.14Å; R43-T63 HydrophobicContact CB-CG2 4.37Å; R43-T63 HydrophobicContact CG-CG2 4.17Å
44E98.6Very high98.1Very high8 Ų858.6 Ų58.64%0.03732%0.316CS..  trans-70129.1164-169.4-178.6-131.400108.4V33 R34 Y58 W59 N62 T63 Y66V33-E44 HydrophobicContact CB-CG 3.91Å; V33-E44 HydrophobicContact CG1-CG 3.96Å; R34-E44 WeakPolarHBondContact O-CA 3.47Å; E44-Y58 WeakPolarHBondContact OE2-CE1 3.22Å; E44-W59 HydrophobicContact CB-CE3 4.15Å; E44-W59 HydrophobicContact CB-CZ3 4.42Å; E44-W59 HydrophobicContact CG-CE3 4.1Å; E44-W59 HydrophobicContact CG-CZ3 3.9Å; E44-N62 HydrophobicContact CB-CB 4.44Å; E44-N62 WeakPolarHBondContact OE2-CB 3.41Å; E44-N62 PolarHBondContact OE2-ND2 3.07Å; E44-T63 PolarHBondContact N-OG1 2.99Å; E44-Y66 HydrophobicContact CB-CD2 4.08Å; E44-Y66 HydrophobicContact CB-CE2 3.77Å; E44-Y66 VanDerWaalsContact CD-CE2 3.5Å; E44-Y66 HydrophobicContact CG-CD2 4.39Å; E44-Y66 HydrophobicContact CG-CE2 3.62Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.19Å; E44-Y66 PolarHBondContact OE1-OH 3.3Å
45E98.5Very high98Very high74 Ų7455.9 Ų55.935%0.34632%0.315SS..EExtended strand (participates in β ladder)trans-119.4139.3-176.2-63.9176.6157.700110.5V33 R34 R47V33-E45 WeakPolarHBondContact CA-O 3.44Å; R34-E45 PolarHBondContact N-O 2.95Å; R34-E45 PolarHBondContact O-N 3.44Å; E45-R47 IonicContact OE2-CZ 2.62Å; E45-R47 IonicContact OE2-NH1 3.24Å; E45-R47 IonicContact OE2-NH2 2.92Å; E45-R47 PolarHBondContact OE2-NH2 2.86Å
46P98.6Very high98Very high47 Ų4759.8 Ų59.831%0.30534%0.34SS..EExtended strand (participates in β ladder)trans-67.1145.1174.828.9-34.8000111.5I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.62Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.17Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.12Å; P46-W59 HydrophobicContact CG-CH2 4.34Å
47R98.4Very high98Very high115 Ų11565.9 Ų65.943%0.43437%0.369SS..  trans-130.4-1.9175.3-60.4-64.7175.1-1456.8113.7Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.19Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; F32-R47 PolarHBondContact O-N 2.6Å; R34-R47 HydrophobicContact CB-CG 4.09Å; E45-R47 IonicContact OE2-CZ 2.62Å; E45-R47 IonicContact OE2-NH1 3.24Å; E45-R47 IonicContact OE2-NH2 2.92Å; E45-R47 PolarHBondContact OE2-NH2 2.86Å
48A97.8Very high97.9Very high5 Ų565.1 Ų65.14%0.04136%0.361CS..SBendtrans-137.6144.8173.400000110.7F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.07Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.44Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 3.21Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 3.05Å
49P97.8Very high98Very high107 Ų10763.9 Ų63.970%0.69535%0.351SS*.G310 helixtrans-59.3-35.9-175.4-2735.3000114.4I51 E52P49-I51 PolarHBondContact O-N 2.65Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.48Å; P49-E52 VanDerWaalsContact O-N 3.15Å
50W97.8Very high98Very high19 Ų1966.1 Ų66.17%0.07236%0.358CS..G310 helixtrans-71.6-12.9-174.551.9-105.4000114.6V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.44Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.46Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.08Å; F32-W50 HydrophobicContact CG-CZ3 4.09Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.44Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 3.21Å; W50-Q53 WeakPolarHBondContact O-CG 3.47Å; W50-Q53 PolarHBondContact O-NE2 2.91Å; W50-Y170 HydrophobicContact CE3-CD1 4.42Å; W50-Y170 HydrophobicContact CE3-CG 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.25Å; W50-Y170 AromaticContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-L178 HydrophobicContact CD2-CD1 4.4Å; W50-L178 HydrophobicContact CH2-CD1 4.34Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.16Å; W50-L178 HydrophobicContact CZ2-CG 4.42Å
51I98.3Very high98Very high0 Ų067.2 Ų67.20%034%0.337CS..G310 helixtrans-89.8-18.7173.2-158.171000111.8F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 3.94Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.26Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; P46-I51 HydrophobicContact CB-CG2 3.62Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 3.05Å; P49-I51 PolarHBondContact O-N 2.65Å; I51-Q53 PolarHBondContact O-N 2.87Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 3.99Å; I51-E54 WeakPolarHBondContact O-CB 3.38Å; I51-E54 VanDerWaalsContact O-CG 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 2.97Å; I51-Y58 HydrophobicContact CD1-CE1 4.42Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.86Å; I51-W59 HydrophobicContact CG1-CZ2 4.19Å; I51-W59 HydrophobicContact CG2-CH2 3.72Å; I51-W59 HydrophobicContact CG2-CZ2 4.15Å; I51-W59 WeakPolarHBondContact O-CZ2 3.35Å; I51-Y170 HydrophobicContact CD1-CD1 3.82Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å
52E97.4Very high98Very high126 Ų12664.4 Ų64.459%0.58932%0.316SS*.THydrogen-bonded Turntrans-64.4-21.6-174.8-65.4-179.9-17400113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.17Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.48Å; P49-E52 VanDerWaalsContact O-N 3.15Å; E52-E54 PolarHBondContact O-N 2.74Å
53Q96.6Very high98.1Very high118 Ų11863.2 Ų63.255%0.55131%0.308SS*.THydrogen-bonded Turntrans-73.6-9.5174.865.3177.43.700114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.47Å; W50-Q53 PolarHBondContact O-NE2 2.91Å; I51-Q53 PolarHBondContact O-N 2.87Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 VanDerWaalsContact NE2-CB 3.26Å; Q53-N173 PolarHBondContact NE2-ND2 3.48Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.14Å
54E97.8Very high98.1Very high13 Ų1362.2 Ų62.26%0.06131%0.31CS..SBendtrans-63.3136.2173.5-67.4-60.5149.800110.7I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 3.99Å; I51-E54 WeakPolarHBondContact O-CB 3.38Å; I51-E54 VanDerWaalsContact O-CG 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 2.97Å; E52-E54 PolarHBondContact O-N 2.74Å; E54-Y58 HydrophobicContact CB-CD1 3.65Å; E54-Y58 HydrophobicContact CB-CD2 4.45Å; E54-Y58 HydrophobicContact CB-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4Å; E54-Y58 HydrophobicContact CG-CD2 4.26Å; E54-Y58 HydrophobicContact CG-CE1 4.21Å; E54-Y58 HydrophobicContact CG-CE2 4.46Å; E54-Y58 HydrophobicContact CG-CG 4.04Å; E54-W59 HydrophobicContact CB-CZ2 4.27Å; E54-W59 PolarHBondContact O-NE1 3.46Å; E54-R169 IonicContact OE1-CZ 2.97Å; E54-R169 IonicContact OE1-NE 3.54Å; E54-R169 PolarHBondContact OE1-NE 3.05Å; E54-R169 IonicContact OE1-NH2 3.4Å; E54-R169 PolarHBondContact OE1-NH2 2.84Å; E54-R169 IonicContact OE2-CZ 3.82Å; E54-R169 IonicContact OE2-NE 3.61Å; E54-R169 IonicContact OE2-NH1 2.8Å; E54-R169 IonicContact OE2-NH2 3.72Å; E54-R169 PolarHBondContact OE2-NH2 3.06Å
55G97.5Very high98.1Very high29 Ų2965.7 Ų65.730%0.29933%0.327SS..  trans-68.4165.7-177.700000113.6E57 Y58 W59G55-E57 PolarHBondContact O-N 3.28Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 2.91Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å
56P97.8Very high98.1Very high84 Ų8462.4 Ų62.455%0.54531%0.312SS..Hα-helixtrans-57-31.5-179.223.8-33.1000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.73Å; P56-W59 PolarHBondContact O-N 2.87Å; P56-D60 WeakPolarHBondContact O-CB 3.42Å; P56-D60 PolarHBondContact O-N 3.03Å
57E98Very high98.1Very high142 Ų14264.1 Ų64.166%0.66432%0.315SS*.Hα-helixtrans-62.9-33.9178.5-58.878.5-172.100112.4G55 R61G55-E57 PolarHBondContact O-N 3.28Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-R61 WeakPolarHBondContact O-CB 3.21Å; E57-R61 PolarHBondContact O-N 3.09Å
58Y98.1Very high98.1Very high19 Ų1961.4 Ų61.48%0.07532%0.317CS..Hα-helixtrans-64.2-51.9175.5173.5-89.6000110.4E44 I51 E54 G55 P56 R61 N62 Y170E44-Y58 WeakPolarHBondContact OE2-CE1 3.22Å; I51-Y58 HydrophobicContact CD1-CE1 4.42Å; I51-Y58 HydrophobicContact CG1-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CD1 3.65Å; E54-Y58 HydrophobicContact CB-CD2 4.45Å; E54-Y58 HydrophobicContact CB-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4Å; E54-Y58 HydrophobicContact CG-CD2 4.26Å; E54-Y58 HydrophobicContact CG-CE1 4.21Å; E54-Y58 HydrophobicContact CG-CE2 4.46Å; E54-Y58 HydrophobicContact CG-CG 4.04Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 2.91Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.73Å; Y58-R61 PolarHBondContact O-N 3.49Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.28Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.41Å; Y58-N62 VanDerWaalsContact CE2-ND2 3.3Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.19Å; Y58-N62 WeakPolarHBondContact O-CB 3.4Å; Y58-N62 VanDerWaalsContact O-CG 3.32Å; Y58-N62 PolarHBondContact O-N 3.3Å; Y58-N62 PolarHBondContact OH-ND2 3.06Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 3.01Å
59W98.5Very high98.1Very high39 Ų3962.7 Ų62.715%0.14832%0.322CS..Hα-helixtrans-64.7-43.2-177.7-61.8112.5000112.6V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.16Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å; E44-W59 HydrophobicContact CB-CE3 4.15Å; E44-W59 HydrophobicContact CB-CZ3 4.42Å; E44-W59 HydrophobicContact CG-CE3 4.1Å; E44-W59 HydrophobicContact CG-CZ3 3.9Å; P46-W59 HydrophobicContact CB-CH2 3.72Å; P46-W59 HydrophobicContact CB-CZ2 4.12Å; P46-W59 HydrophobicContact CG-CH2 4.34Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.86Å; I51-W59 HydrophobicContact CG1-CZ2 4.19Å; I51-W59 HydrophobicContact CG2-CH2 3.72Å; I51-W59 HydrophobicContact CG2-CZ2 4.15Å; I51-W59 WeakPolarHBondContact O-CZ2 3.35Å; E54-W59 HydrophobicContact CB-CZ2 4.27Å; E54-W59 PolarHBondContact O-NE1 3.46Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; P56-W59 PolarHBondContact O-N 2.87Å; W59-T63 WeakPolarHBondContact O-CB 3.11Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 3.14Å
60D98.5Very high98.1Very high85 Ų8558.4 Ų58.446%0.45530%0.295SS..Hα-helixtrans-66.3-46.8178.6-77.4-21.6000110.9P56 N62 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.42Å; P56-D60 PolarHBondContact O-N 3.03Å; D60-N62 PolarHBondContact O-N 3.42Å; D60-T63 PolarHBondContact O-N 3.34Å; D60-Q64 WeakPolarHBondContact O-CG 3.46Å; D60-Q64 PolarHBondContact O-N 3.26Å; D60-Q64 VanDerWaalsContact O-N 3.08Å
61R98.3Very high98.2Very high140 Ų14062.7 Ų62.753%0.52832%0.316SS..Hα-helixtrans-58.6-51178.2-177.5-175.769.1-177-0.7111.5E57 Y58 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.21Å; E57-R61 PolarHBondContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 3.49Å; R61-Q64 PolarHBondContact O-N 2.98Å; R61-I65 HydrophobicContact CG-CD1 4.17Å; R61-I65 WeakPolarHBondContact O-CG1 3.5Å; R61-I65 PolarHBondContact O-N 3.15Å
62N98.2Very high98.2Very high14 Ų1466.2 Ų66.28%0.07534%0.338CS..Hα-helixtrans-69.1-36.3-177.2-68.6-9.8000112E44 Y58 D60 Q64 I65 Y66E44-N62 HydrophobicContact CB-CB 4.44Å; E44-N62 WeakPolarHBondContact OE2-CB 3.41Å; E44-N62 PolarHBondContact OE2-ND2 3.07Å; Y58-N62 VanDerWaalsContact CE1-ND2 3.28Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.41Å; Y58-N62 VanDerWaalsContact CE2-ND2 3.3Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.19Å; Y58-N62 WeakPolarHBondContact O-CB 3.4Å; Y58-N62 VanDerWaalsContact O-CG 3.32Å; Y58-N62 PolarHBondContact O-N 3.3Å; Y58-N62 PolarHBondContact OH-ND2 3.06Å; D60-N62 PolarHBondContact O-N 3.42Å; N62-Q64 VanDerWaalsContact C-N 3.27Å; N62-Q64 PolarHBondContact O-N 2.92Å; N62-I65 WeakPolarHBondContact O-CB 3.4Å; N62-I65 PolarHBondContact O-N 3.49Å; N62-I65 VanDerWaalsContact O-N 3.11Å; N62-Y66 HydrophobicContact CB-CE2 4.09Å; N62-Y66 WeakPolarHBondContact O-CD2 3.44Å; N62-Y66 PolarHBondContact O-N 3.21Å
63T98.7Very high98.2Very high5 Ų560.6 Ų60.63%0.03131%0.312CS..Hα-helixtrans-56.1-43171.5-68.20000111.5R43 E44 W59 D60 K67R43-T63 HydrophobicContact CB-CG2 4.37Å; R43-T63 HydrophobicContact CG-CG2 4.17Å; E44-T63 PolarHBondContact N-OG1 2.99Å; W59-T63 WeakPolarHBondContact O-CB 3.11Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 3.14Å; D60-T63 PolarHBondContact O-N 3.34Å; T63-K67 HydrophobicContact CG2-CD 4.25Å; T63-K67 WeakPolarHBondContact O-CG 3.43Å; T63-K67 PolarHBondContact O-N 2.9Å; T63-K67 VanDerWaalsContact O-N 3.09Å
64Q98.6Very high98.3Very high118 Ų11857.9 Ų57.955%0.55130%0.296SS*.Hα-helixtrans-67.2-39.3176-63.2-54.5-32.700112.2D60 R61 N62 Y66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.46Å; D60-Q64 PolarHBondContact O-N 3.26Å; D60-Q64 VanDerWaalsContact O-N 3.08Å; R61-Q64 PolarHBondContact O-N 2.98Å; N62-Q64 VanDerWaalsContact C-N 3.27Å; N62-Q64 PolarHBondContact O-N 2.92Å; Q64-Y66 PolarHBondContact O-N 2.7Å; Q64-K67 PolarHBondContact O-N 2.85Å; Q64-A68 WeakPolarHBondContact O-CB 3.21Å; Q64-A68 PolarHBondContact O-N 3.18Å
65I98.3Very high98.3Very high80 Ų8062.9 Ų62.941%0.4132%0.32SS..Hα-helixtrans-57.2-49.3175.1-70.3166.3000110.6R61 N62 K67 A68 Q69R61-I65 HydrophobicContact CG-CD1 4.17Å; R61-I65 WeakPolarHBondContact O-CG1 3.5Å; R61-I65 PolarHBondContact O-N 3.15Å; N62-I65 WeakPolarHBondContact O-CB 3.4Å; N62-I65 PolarHBondContact O-N 3.49Å; N62-I65 VanDerWaalsContact O-N 3.11Å; I65-K67 PolarHBondContact O-N 3.22Å; I65-A68 PolarHBondContact O-N 3.07Å; I65-Q69 WeakPolarHBondContact O-CB 3.37Å; I65-Q69 PolarHBondContact O-N 2.98Å
66Y98.6Very high98.3Very high6 Ų663.3 Ų63.32%0.02432%0.318CS..Hα-helixtrans-67-35.2179.4-62.3-55.3000113.1Y6 Y8 F21 S23 F35 E44 N62 Q64 Q69 A70Y6-Y66 WeakPolarHBondContact CE1-OH 3.24Å; Y8-Y66 HydrophobicContact CE1-CD1 4.26Å; Y8-Y66 AromaticContact CE1-CE1 3.78Å; Y8-Y66 HydrophobicContact CE1-CE1 3.78Å; Y8-Y66 AromaticContact CZ-CE1 3.9Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.17Å; F21-Y66 HydrophobicContact CE1-CD1 4.16Å; F21-Y66 HydrophobicContact CE1-CG 4.49Å; F21-Y66 HydrophobicContact CZ-CD1 4.43Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.39Å; F35-Y66 HydrophobicContact CB-CD2 3.76Å; F35-Y66 HydrophobicContact CB-CE2 4.29Å; F35-Y66 HydrophobicContact CB-CG 3.91Å; F35-Y66 HydrophobicContact CD1-CG 4.42Å; F35-Y66 AromaticContact CD2-CD2 3.83Å; F35-Y66 HydrophobicContact CD2-CD2 3.83Å; F35-Y66 HydrophobicContact CD2-CG 4.05Å; F35-Y66 AromaticContact CG-CD2 3.94Å; F35-Y66 HydrophobicContact CG-CD2 3.94Å; F35-Y66 AromaticContact CG-CG 3.88Å; F35-Y66 HydrophobicContact CG-CG 3.88Å; E44-Y66 HydrophobicContact CB-CD2 4.08Å; E44-Y66 HydrophobicContact CB-CE2 3.77Å; E44-Y66 VanDerWaalsContact CD-CE2 3.5Å; E44-Y66 HydrophobicContact CG-CD2 4.39Å; E44-Y66 HydrophobicContact CG-CE2 3.62Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.19Å; E44-Y66 PolarHBondContact OE1-OH 3.3Å; N62-Y66 HydrophobicContact CB-CE2 4.09Å; N62-Y66 WeakPolarHBondContact O-CD2 3.44Å; N62-Y66 PolarHBondContact O-N 3.21Å; Q64-Y66 PolarHBondContact O-N 2.7Å; Y66-Q69 PolarHBondContact O-N 3.09Å; Y66-A70 WeakPolarHBondContact O-CB 3.4Å; Y66-A70 PolarHBondContact O-N 2.67Å
67K98.6Very high98.4Very high83 Ų8359.8 Ų59.836%0.36130%0.295SS..Hα-helixtrans-64-41.4174-75178.6179.3-178.80111.9F35 P42 T63 Q64 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.23Å; F35-K67 HydrophobicContact CZ-CG 3.98Å; P42-K67 WeakPolarHBondContact O-CE 3.35Å; P42-K67 PolarHBondContact O-NZ 3.35Å; T63-K67 HydrophobicContact CG2-CD 4.25Å; T63-K67 WeakPolarHBondContact O-CG 3.43Å; T63-K67 PolarHBondContact O-N 2.9Å; T63-K67 VanDerWaalsContact O-N 3.09Å; Q64-K67 PolarHBondContact O-N 2.85Å; I65-K67 PolarHBondContact O-N 3.22Å; K67-Q71 PolarHBondContact O-N 2.87Å
68A98.6Very high98.3Very high58 Ų5858.9 Ų58.948%0.47929%0.285SS..Hα-helixtrans-67.1-41.5174.900000111.7Q64 I65 A70 Q71 T72Q64-A68 WeakPolarHBondContact O-CB 3.21Å; Q64-A68 PolarHBondContact O-N 3.18Å; I65-A68 PolarHBondContact O-N 3.07Å; A68-A70 PolarHBondContact O-N 2.86Å; A68-Q71 PolarHBondContact O-N 2.82Å; A68-T72 PolarHBondContact O-N 3.32Å; A68-T72 PolarHBondContact O-OG1 3.23Å; A68-T72 VanDerWaalsContact O-OG1 3.05Å
69Q98.5Very high98.3Very high31 Ų3161 Ų6115%0.14530%0.298CS..Hα-helixtrans-63-41.6176.5-171.465.25900111.7Y8 F21 I65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.79Å; Y8-Q69 HydrophobicContact CE2-CG 3.7Å; F21-Q69 HydrophobicContact CE2-CB 4.37Å; F21-Q69 HydrophobicContact CE2-CG 3.76Å; F21-Q69 HydrophobicContact CZ-CB 4.08Å; F21-Q69 HydrophobicContact CZ-CG 3.79Å; I65-Q69 WeakPolarHBondContact O-CB 3.37Å; I65-Q69 PolarHBondContact O-N 2.98Å; Y66-Q69 PolarHBondContact O-N 3.09Å; Q69-Q71 VanDerWaalsContact C-N 3.25Å; Q69-Q71 PolarHBondContact O-N 3.41Å; Q69-T72 CarbonylContact O-C 3.52Å; Q69-T72 WeakPolarHBondContact O-CA 3.28Å; Q69-T72 WeakPolarHBondContact O-CB 3.46Å; Q69-T72 PolarHBondContact O-N 3.11Å; Q69-D73 PolarHBondContact NE2-OD1 2.82Å; Q69-D73 PolarHBondContact O-N 3.01Å
70A98.5Very high98.3Very high17 Ų1759.4 Ų59.414%0.1429%0.292CS..Hα-helixtrans-58.2-36.9176.600000112.5F21 Y66 A68 R74F21-A70 HydrophobicContact CB-CB 3.66Å; F21-A70 HydrophobicContact CD1-CB 3.95Å; F21-A70 HydrophobicContact CD2-CB 4.36Å; F21-A70 HydrophobicContact CG-CB 3.73Å; Y66-A70 WeakPolarHBondContact O-CB 3.4Å; Y66-A70 PolarHBondContact O-N 2.67Å; A68-A70 PolarHBondContact O-N 2.86Å; A70-R74 WeakPolarHBondContact O-CB 3.46Å; A70-R74 PolarHBondContact O-N 2.87Å; A70-R74 VanDerWaalsContact O-N 3.1Å
71Q98.3Very high98.2Very high110 Ų11058.5 Ų58.551%0.51428%0.282SS..Hα-helixtrans-71.3-39.2173.6-62.1-51.5-4900112.2K67 A68 Q69 R74 E75K67-Q71 PolarHBondContact O-N 2.87Å; A68-Q71 PolarHBondContact O-N 2.82Å; Q69-Q71 VanDerWaalsContact C-N 3.25Å; Q69-Q71 PolarHBondContact O-N 3.41Å; Q71-R74 WeakPolarHBondContact O-CB 3.26Å; Q71-R74 PolarHBondContact O-N 3.35Å; Q71-E75 PolarHBondContact O-N 2.98Å
72T98.3Very high98.2Very high73 Ų7354 Ų5445%0.44828%0.279SS..Hα-helixtrans-62.1-42.8176.2-570000111.5A68 Q69 E75 S76A68-T72 PolarHBondContact O-N 3.32Å; A68-T72 PolarHBondContact O-OG1 3.23Å; A68-T72 VanDerWaalsContact O-OG1 3.05Å; Q69-T72 CarbonylContact O-C 3.52Å; Q69-T72 WeakPolarHBondContact O-CA 3.28Å; Q69-T72 WeakPolarHBondContact O-CB 3.46Å; Q69-T72 PolarHBondContact O-N 3.11Å; T72-E75 PolarHBondContact O-N 2.86Å; T72-S76 WeakPolarHBondContact O-CB 3.13Å; T72-S76 PolarHBondContact O-N 3.27Å; T72-S76 PolarHBondContact O-OG 2.86Å
73D98.1Very high98.2Very high8 Ų856 Ų564%0.04329%0.286CS..Hα-helixtrans-70.6-35179.2-756.1000111.6A10 F21 Q69 E75 S76 L77 L94A10-D73 HydrophobicContact CB-CB 3.64Å; F21-D73 HydrophobicContact CD2-CB 4.47Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.38Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.4Å; Q69-D73 PolarHBondContact NE2-OD1 2.82Å; Q69-D73 PolarHBondContact O-N 3.01Å; D73-E75 VanDerWaalsContact C-N 3.35Å; D73-S76 PolarHBondContact O-N 2.81Å; D73-L77 WeakPolarHBondContact O-CB 3.19Å; D73-L77 VanDerWaalsContact O-CG 3.32Å; D73-L77 WeakPolarHBondContact O-CG 3.24Å; D73-L77 PolarHBondContact O-N 3.19Å; D73-L94 HydrophobicContact CB-CD2 4.22Å
74R98.1Very high98.2Very high61 Ų6159 Ų5923%0.2330%0.298CS..Hα-helixtrans-59.8-44.6171.5175.3-171.9-179-163.51.7111.8E18 P19 A70 Q71 R78E18-R74 VanDerWaalsContact CD-NE 3.27Å; E18-R74 IonicContact OE1-CZ 3Å; E18-R74 VanDerWaalsContact OE1-CZ 3.31Å; E18-R74 IonicContact OE1-NE 2.89Å; E18-R74 IonicContact OE1-NH2 2.7Å; E18-R74 PolarHBondContact OE1-NH2 3.46Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 2.83Å; E18-R74 IonicContact OE2-NE 2.8Å; E18-R74 PolarHBondContact OE2-NE 2.84Å; E18-R74 IonicContact OE2-NH2 3.04Å; E18-R74 PolarHBondContact OE2-NH2 3.11Å; E18-R74 VanDerWaalsContact OE2-NH2 3.16Å; P19-R74 HydrophobicContact CG-CB 4.39Å; P19-R74 HydrophobicContact CG-CG 4.2Å; A70-R74 WeakPolarHBondContact O-CB 3.46Å; A70-R74 PolarHBondContact O-N 2.87Å; A70-R74 VanDerWaalsContact O-N 3.1Å; Q71-R74 WeakPolarHBondContact O-CB 3.26Å; Q71-R74 PolarHBondContact O-N 3.35Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 PolarHBondContact O-N 3.25Å
75E98.1Very high98.1Very high119 Ų11960.6 Ų60.656%0.55631%0.31SS*.Hα-helixtrans-67.3-41.6174.8-171178.1166.800111.4Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.98Å; T72-E75 PolarHBondContact O-N 2.86Å; D73-E75 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.05Å; E75-R78 WeakPolarHBondContact O-CB 3.43Å; E75-R78 PolarHBondContact O-N 3.16Å; E75-R78 VanDerWaalsContact O-N 3.09Å; E75-N79 PolarHBondContact O-N 3.48Å
76S98.3Very high98.1Very high37 Ų3759.8 Ų59.826%0.25930%0.304SS..Hα-helixtrans-59.7-43.6177.6-60.80000111.9T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.13Å; T72-S76 PolarHBondContact O-N 3.27Å; T72-S76 PolarHBondContact O-OG 2.86Å; D73-S76 PolarHBondContact O-N 2.81Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.84Å; S76-N79 PolarHBondContact O-N 3.45Å; S76-L80 WeakPolarHBondContact O-CB 3.45Å; S76-L80 WeakPolarHBondContact O-CD1 3.32Å; S76-L80 WeakPolarHBondContact O-CG 3.3Å; S76-L80 PolarHBondContact O-N 2.93Å
77L98.4Very high97.9Very high10 Ų1063.4 Ų63.45%0.05233%0.33CS..Hα-helixtrans-59.4-37.2174.6-76.8167.4000112.6A10 P19 D73 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 4Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.84Å; D73-L77 WeakPolarHBondContact O-CB 3.19Å; D73-L77 VanDerWaalsContact O-CG 3.32Å; D73-L77 WeakPolarHBondContact O-CG 3.24Å; D73-L77 PolarHBondContact O-N 3.19Å; E75-L77 PolarHBondContact O-N 3.05Å; L77-R81 WeakPolarHBondContact O-CB 3.44Å; L77-R81 PolarHBondContact O-N 3.13Å; L77-R81 VanDerWaalsContact O-N 3.15Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; L77-L94 HydrophobicContact CD2-CB 3.74Å; L77-L94 HydrophobicContact CG-CB 4.15Å; L77-Y117 HydrophobicContact CD2-CE2 4Å
78R97.4Very high97.7Very high123 Ų12365.7 Ų65.746%0.46434%0.343SS..Hα-helixtrans-68.2-43.3175.1-68.3174-178.4163.3-0.9111.8R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; R74-R78 PolarHBondContact O-N 3.25Å; E75-R78 WeakPolarHBondContact O-CB 3.43Å; E75-R78 PolarHBondContact O-N 3.16Å; E75-R78 VanDerWaalsContact O-N 3.09Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.84Å; R78-G82 PolarHBondContact O-N 2.72Å
79N97.8Very high97.5Very high63 Ų6366.8 Ų66.834%0.33735%0.352SS..Hα-helixtrans-64.2-47.1178.6-70.4-25.3000111.5E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.48Å; S76-N79 PolarHBondContact O-N 3.45Å; N79-R81 PolarHBondContact O-N 3.18Å; N79-G82 WeakPolarHBondContact O-CA 3.34Å; N79-G82 PolarHBondContact O-N 2.98Å; N79-G82 VanDerWaalsContact O-N 3.07Å; N79-Y83 HydrophobicContact CB-CE2 4.42Å; N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 3.31Å
80L98.3Very high97.3Very high6 Ų666.6 Ų66.63%0.03136%0.358CS..Hα-helixtrans-58.8-48178.7-72.9162.9000111.4S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.45Å; S76-L80 WeakPolarHBondContact O-CD1 3.32Å; S76-L80 WeakPolarHBondContact O-CG 3.3Å; S76-L80 PolarHBondContact O-N 2.93Å; L80-G82 PolarHBondContact O-N 3.39Å; L80-Y83 PolarHBondContact O-N 3.44Å; L80-Y84 HydrophobicContact CD2-CE2 4.19Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 2.8Å; L80-L94 HydrophobicContact CD1-CD1 3.85Å; L80-L94 HydrophobicContact CD1-CD2 4.31Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CD2-CG 4.35Å; L80-Y117 HydrophobicContact CG-CD2 4.37Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.37Å; L80-Y122 HydrophobicContact CD2-CD2 3.96Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.35Å; L80-Y122 HydrophobicContact CD2-CG 4.43Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.3Å
81R97.3Very high97.2Very high66 Ų6669.7 Ų69.725%0.24938%0.378CS..Hα-helixtrans-53.6-41.7174.3-174.4-169.465.7-17910.6111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.44Å; L77-R81 PolarHBondContact O-N 3.13Å; L77-R81 VanDerWaalsContact O-N 3.15Å; N79-R81 PolarHBondContact O-N 3.18Å; R81-N85 PolarHBondContact O-N 3.32Å; R81-N85 VanDerWaalsContact O-N 3.14Å; R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.44Å; R81-Q86 PolarHBondContact O-N 3.38Å; R81-E88 IonicContact CZ-OE1 3.7Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.76Å; R81-E88 PolarHBondContact NH1-OE1 2.85Å; R81-E88 VanDerWaalsContact NH1-OE1 3.17Å; R81-E88 IonicContact NH2-OE1 2.93Å; R81-E88 PolarHBondContact NH2-OE1 2.9Å
82G97.4Very high97.2Very high45 Ų4565.3 Ų65.346%0.46436%0.358SS..Hα-helixtrans-64.6-46.917500000113R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.72Å; N79-G82 WeakPolarHBondContact O-CA 3.34Å; N79-G82 PolarHBondContact O-N 2.98Å; N79-G82 VanDerWaalsContact O-N 3.07Å; L80-G82 PolarHBondContact O-N 3.39Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.24Å; G82-N85 PolarHBondContact O-N 2.79Å; G82-N85 VanDerWaalsContact O-N 3.15Å
83Y97.9Very high97.2Very high57 Ų5763.7 Ų63.722%0.22435%0.348CS..Hα-helixtrans-61.4-35.6179.3-59.6-21.6000112.9N79 L80 I141 K145N79-Y83 HydrophobicContact CB-CE2 4.42Å; N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 3.31Å; L80-Y83 PolarHBondContact O-N 3.44Å; Y83-I141 HydrophobicContact CD1-CD1 3.96Å; Y83-I141 HydrophobicContact CE1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CG2 3.91Å; Y83-I141 HydrophobicContact CE2-CB 4.36Å; Y83-I141 HydrophobicContact CE2-CG2 4.24Å; Y83-I141 HydrophobicContact CG-CD1 4.18Å; Y83-K145 PolarHBondContact OH-NZ 3.45Å
84Y98.1Very high97.3Very high68 Ų6863.4 Ų63.427%0.26735%0.346SS..THydrogen-bonded Turntrans-91.94.8178.7-69.4-71.6000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.19Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 2.8Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.24Å; Y84-Q86 PolarHBondContact O-N 3.41Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.49Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Y84-Y122 HydrophobicContact CE2-CD2 4.33Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.39Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.21Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.9Å; Y84-D136 PolarHBondContact OH-OD2 3.25Å; Y84-A138 HydrophobicContact CD1-CB 4.26Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.71Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å
85N97.3Very high97.3Very high152 Ų15264.2 Ų64.281%0.81335%0.353SS*.THydrogen-bonded Turntrans52.239.7-177.9-56.6-64.1000113.3R81 G82R81-N85 PolarHBondContact O-N 3.32Å; R81-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-N 2.79Å; G82-N85 VanDerWaalsContact O-N 3.15Å
86Q97.6Very high97.3Very high62 Ų6260.8 Ų60.829%0.2934%0.335SS..  trans-88.7154-175.9-71.7165.8-31.900112.2R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.44Å; R81-Q86 PolarHBondContact O-N 3.38Å; Y84-Q86 PolarHBondContact O-N 3.41Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 2.83Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.31Å; Q86-Y117 PolarHBondContact OE1-OH 2.83Å
87S95.9Very high97.4Very high82 Ų8260 Ų6057%0.57333%0.327SS*.  trans-69.6149.6178.4176.50000112.4A89 G90S87-A89 PolarHBondContact O-N 3.45Å; S87-A89 PolarHBondContact OG-N 2.81Å; S87-G90 PolarHBondContact O-N 3.06Å
88E93.4Very high97.4Very high132 Ų13260.2 Ų60.262%0.61733%0.328SS*.THydrogen-bonded Turntrans-69.3-17.7174-52.1-152.4128.200113.8P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.36Å; P14-E88 WeakPolarHBondContact CG-O 3.19Å; R81-E88 IonicContact CZ-OE1 3.7Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.76Å; R81-E88 PolarHBondContact NH1-OE1 2.85Å; R81-E88 VanDerWaalsContact NH1-OE1 3.17Å; R81-E88 IonicContact NH2-OE1 2.93Å; R81-E88 PolarHBondContact NH2-OE1 2.9Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A93.8Very high97.4Very high81 Ų8154.3 Ų54.367%0.66931%0.305SS*.THydrogen-bonded Turntrans-78.9-15.4-179.900000113.2S87S87-A89 PolarHBondContact O-N 3.45Å; S87-A89 PolarHBondContact OG-N 2.81Å
90G94.2Very high97.5Very high26 Ų2651.3 Ų51.327%0.26829%0.289SS..  trans-75.5136.1-178.700000112.9P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.48Å; S87-G90 PolarHBondContact O-N 3.06Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.9Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å
91S97.4Very high97.5Very high82 Ų8252.4 Ų52.457%0.57330%0.295SS*.  trans-81.1134.6163.9-177.80000109S12S12-S91 PolarHBondContact O-OG 3.18Å
92H98.4Very high97.5Very high18 Ų1849.4 Ų49.48%0.08328%0.284CS..  trans-135.3150.5-175.5-64.8-73.7000110.6S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 3.24Å; S12-H92 PolarHBondContact OG-N 3.27Å; S12-H92 PolarHBondContact OG-O 3.17Å; L77-H92 HydrophobicContact CD2-CB 4.27Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 2.83Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.31Å; G90-H92 PolarHBondContact O-CD2 2.9Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.42Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 2.92Å; H92-D118 WeakPolarHBondContact CA-OD1 3.07Å; H92-D118 IonicContact CE1-OD2 3.44Å; H92-D118 IonicContact CG-OD1 2.73Å; H92-D118 IonicContact CG-OD2 2.73Å; H92-D118 IonicContact ND1-OD1 3.67Å; H92-D118 IonicContact ND1-OD2 3.56Å; H92-D118 PolarHBondContact ND1-OD2 3.15Å
93T98.8Very high97.5Very high39 Ų3947.8 Ų47.824%0.23927%0.268CS..EExtended strand (participates in β ladder)trans-122.1129.9-176.7-52.70000110.6T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.95Å; A10-T93 WeakPolarHBondContact O-CA 3.49Å; M11-T93 HydrophobicContact CG-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; T93-Y117 WeakPolarHBondContact O-CA 3.46Å; T93-Y117 VanDerWaalsContact O-CD2 3.24Å; T93-Y117 WeakPolarHBondContact O-CD2 3.3Å; T93-D118 PolarHBondContact N-OD1 2.96Å; T93-D118 PolarHBondContact O-N 3.05Å
94L98.9Very high97.2Very high2 Ų251.3 Ų51.31%0.0130%0.297CS..EExtended strand (participates in β ladder)trans-112.4127.4168.6176.462.7000108.4T9 A10 D73 L77 L80 L115T9-L94 WeakPolarHBondContact CA-O 3.45Å; A10-L94 HydrophobicContact CB-CB 4.39Å; A10-L94 PolarHBondContact N-O 2.9Å; A10-L94 PolarHBondContact O-N 3.38Å; D73-L94 HydrophobicContact CB-CD2 4.22Å; L77-L94 HydrophobicContact CD2-CB 3.74Å; L77-L94 HydrophobicContact CG-CB 4.15Å; L80-L94 HydrophobicContact CD1-CD1 3.85Å; L80-L94 HydrophobicContact CD1-CD2 4.31Å; L94-L115 HydrophobicContact CD1-CD2 4.35Å
95Q98.8Very high96.9Very high79 Ų7953 Ų5337%0.36931%0.311SS..EExtended strand (participates in β ladder)trans-120.5143.7177.3-62174.1-88.100109.6Y8 T9 T93 L115 A116Y8-Q95 VanDerWaalsContact O-CA 3.3Å; Y8-Q95 WeakPolarHBondContact O-CA 3.19Å; T9-Q95 HydrophobicContact CG2-CG 4.29Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; Q95-L115 CarbonylContact O-C 3.55Å; Q95-L115 WeakPolarHBondContact O-CA 3.47Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 3.03Å; Q95-A116 PolarHBondContact O-N 3.2Å
96R98.8Very high96.6Very high46 Ų4646.7 Ų46.717%0.17428%0.281CS..EExtended strand (participates in β ladder)trans-133.4133.4172.6-175.1179.8-178-172-0.7109.4F7 Y8 F98 N113 Q114 L115 D155F7-R96 WeakPolarHBondContact CA-O 3.28Å; Y8-R96 HydrophobicContact CD2-CB 4.45Å; Y8-R96 PolarHBondContact N-O 2.74Å; Y8-R96 PolarHBondContact O-N 3.01Å; R96-F98 HydrophobicContact CG-CD1 4.17Å; R96-N113 PolarHBondContact NE-OD1 3.04Å; R96-N113 PolarHBondContact NH2-ND2 3.28Å; R96-N113 PolarHBondContact NH2-OD1 3.45Å; R96-Q114 CarbonylContact C-O 3.44Å; R96-Q114 WeakPolarHBondContact CA-O 3.45Å; R96-L115 HydrophobicContact CB-CG 4.17Å; R96-L115 HydrophobicContact CG-CD1 3.86Å; R96-L115 HydrophobicContact CG-CG 4.06Å; R96-D155 IonicContact NH2-OD1 3.7Å
97M98.8Very high96.5Very high20 Ų2051.9 Ų51.910%0.09930%0.299CS..EExtended strand (participates in β ladder)trans-122.6127.6168.8-173.6-77.3-67.400108.4Y6 F7 H112 N113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.37Å; F7-M97 HydrophobicContact CD1-CB 4.11Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.27Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.12Å; M97-H112 HydrophobicContact CE-CB 3.92Å; M97-H112 HydrophobicContact SD-CB 4.13Å; M97-N113 WeakPolarHBondContact O-CA 3.46Å; M97-Q114 HydrophobicContact CB-CG 4.19Å; M97-Q114 HydrophobicContact CE-CG 3.96Å; M97-Q114 VanDerWaalsContact CE-NE2 3.34Å; M97-Q114 PolarHBondContact N-O 2.93Å; M97-Q114 PolarHBondContact O-N 3.28Å
98F98.8Very high96.6Very high15 Ų1550.6 Ų50.67%0.06629%0.285CS..EExtended strand (participates in β ladder)trans-146.5158.417469.7-79.1000110.7R5 Y6 Y8 R96 H112 N113 Y158R5-F98 WeakPolarHBondContact CA-O 3.03Å; Y6-F98 VanDerWaalsContact CB-CE1 3.47Å; Y6-F98 VanDerWaalsContact CB-CZ 3.49Å; Y6-F98 AromaticContact CD2-CE2 3.85Å; Y6-F98 HydrophobicContact CD2-CE2 3.85Å; Y6-F98 AromaticContact CD2-CZ 3.85Å; Y6-F98 HydrophobicContact CD2-CZ 3.85Å; Y6-F98 HydrophobicContact CG-CE1 4.31Å; Y6-F98 HydrophobicContact CG-CE2 4.29Å; Y6-F98 AromaticContact CG-CZ 3.82Å; Y6-F98 HydrophobicContact CG-CZ 3.82Å; Y6-F98 PolarHBondContact N-O 3.06Å; Y6-F98 PolarHBondContact O-N 2.82Å; Y8-F98 HydrophobicContact CD1-CE1 4.4Å; Y8-F98 HydrophobicContact CD2-CE1 4.13Å; Y8-F98 AromaticContact CE1-CE1 3.81Å; Y8-F98 HydrophobicContact CE1-CE1 3.81Å; Y8-F98 HydrophobicContact CE1-CZ 4.22Å; Y8-F98 AromaticContact CE2-CE1 3.52Å; Y8-F98 HydrophobicContact CE2-CE1 3.52Å; Y8-F98 HydrophobicContact CE2-CZ 4.11Å; Y8-F98 AromaticContact CZ-CE1 3.36Å; Y8-F98 AromaticContact CZ-CZ 3.64Å; Y8-F98 VanDerWaalsContact OH-CZ 3.3Å; Y8-F98 WeakPolarHBondContact OH-CZ 3.49Å; R96-F98 HydrophobicContact CG-CD1 4.17Å; F98-H112 CarbonylContact C-O 3.52Å; F98-H112 WeakPolarHBondContact CA-O 3.48Å; F98-H112 WeakPolarHBondContact CB-O 3.43Å; F98-N113 HydrophobicContact CB-CB 4.01Å; F98-Y158 HydrophobicContact CD2-CD1 4.47Å; F98-Y158 AromaticContact CD2-CE1 3.76Å; F98-Y158 HydrophobicContact CD2-CE1 3.76Å; F98-Y158 AromaticContact CE2-CE1 3.71Å; F98-Y158 HydrophobicContact CE2-CE1 3.71Å; F98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.8Very high96.8Very high0 Ų050.6 Ų50.60%029%0.289CS..EExtended strand (participates in β ladder)trans154.4-173.8-17800000113.4M4 H112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.07Å; G99-H112 PolarHBondContact N-O 2.78Å; G99-H112 PolarHBondContact O-N 3.16Å; G99-L159 WeakPolarHBondContact O-CD2 3.39Å
100C98.8Very high97Very high0 Ų051.9 Ų51.90%028%0.276CS..EExtended strand (participates in β ladder)trans-132.1146.3-171.950.90000111.3S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.12Å; M4-C100 PolarHBondContact N-O 3.1Å; M4-C100 PolarHBondContact O-N 3.35Å; C100-L108 HydrophobicContact CB-CD1 3.61Å; C100-R110 WeakPolarHBondContact CA-O 3.34Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.38Å; C100-C163 WeakPolarHBondContact SG-CB 3.3Å; C100-C163 PolarHBondContact SG-O 2.63Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.95Å
101D98.6Very high97.2Very high28 Ų2850.8 Ų50.815%0.1527%0.265CS..EExtended strand (participates in β ladder)trans-110.3133.7173-55.9-29000109S3 R5 L109 R110 H112S3-D101 WeakPolarHBondContact CB-OD1 3.43Å; R5-D101 IonicContact CZ-OD1 3.18Å; R5-D101 IonicContact NE-OD1 3.77Å; R5-D101 PolarHBondContact NE-OD1 2.74Å; R5-D101 VanDerWaalsContact NH2-CG 3.34Å; R5-D101 IonicContact NH2-OD1 3.73Å; R5-D101 PolarHBondContact NH2-OD1 3.18Å; R5-D101 IonicContact NH2-OD2 2.65Å; R5-D101 PolarHBondContact NH2-OD2 3.12Å; R5-D101 VanDerWaalsContact NH2-OD2 3.12Å; D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 WeakPolarHBondContact O-CB 3.49Å; D101-L109 PolarHBondContact O-N 3.38Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.24Å; D101-R110 PolarHBondContact O-N 3.04Å; D101-H112 IonicContact OD1-NE2 2.67Å; D101-H112 IonicContact OD2-CD2 3.52Å; D101-H112 IonicContact OD2-CE1 3.6Å; D101-H112 IonicContact OD2-NE2 3.11Å; D101-H112 PolarHBondContact OD2-NE2 2.05Å
102L98.2Very high97.3Very high4 Ų447.8 Ų47.82%0.02124%0.241CC..EExtended strand (participates in β ladder)trans-108.1135.9175.8-56.2-177.1000111.4S1 H2 R107 V164 L167 R168S1-L102 VanDerWaalsContact CA-O 3.28Å; S1-L102 WeakPolarHBondContact CA-O 3.47Å; S1-L102 WeakPolarHBondContact CB-O 3.46Å; H2-L102 PolarHBondContact N-O 3.26Å; H2-L102 VanDerWaalsContact N-O 3.16Å; H2-L102 PolarHBondContact O-N 2.75Å; L102-R107 VanDerWaalsContact CA-O 3.28Å; L102-R107 WeakPolarHBondContact CA-O 3.33Å; L102-V164 HydrophobicContact CD1-CG1 4.44Å; L102-V164 HydrophobicContact CD2-CB 4.27Å; L102-V164 HydrophobicContact CD2-CG1 3.81Å; L102-V164 HydrophobicContact CD2-CG2 3.92Å; L102-L167 HydrophobicContact CB-CD2 4.47Å; L102-L167 HydrophobicContact CD1-CB 4.25Å; L102-L167 HydrophobicContact CD1-CD2 3.61Å; L102-L167 HydrophobicContact CD1-CG 3.75Å; L102-L167 HydrophobicContact CG-CD2 3.58Å; L102-L167 HydrophobicContact CG-CG 4.3Å; L102-R168 HydrophobicContact CD1-CG 3.99Å
103G96.1Very high97.3Very high11 Ų1147 Ų4711%0.11324%0.238CC..  trans-65.9171.7167.200000112.3D105 G106 R107G103-D105 PolarHBondContact O-N 2.89Å; G103-G106 WeakPolarHBondContact O-CA 3.34Å; G103-G106 PolarHBondContact O-N 2.91Å; G103-R107 PolarHBondContact N-O 3.27Å
104P92.3Very high97.3Very high130 Ų13049 Ų4984%0.84424%0.244SC*.THydrogen-bonded Turntrans-59.4-24.8174.9-22.733.8000114G106P104-G106 PolarHBondContact O-N 3.2Å
105D92.4Very high97.3Very high104 Ų10449.9 Ų49.956%0.55625%0.249SC*.THydrogen-bonded Turntrans-80.22.1174.367.9-13.5000113.2G103 R107G103-D105 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact O-N 3.48Å; D105-R107 WeakPolarHBondContact OD1-CB 3.45Å; D105-R107 PolarHBondContact OD1-N 3.04Å; D105-R107 WeakPolarHBondContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CG 3.23Å; D105-R107 IonicContact OD2-NE 3.48Å
106G90.9Very high97.3Very high19 Ų1946.9 Ų46.920%0.19624%0.238CC..SBendtrans72.58.4-178.700000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.34Å; G103-G106 PolarHBondContact O-N 2.91Å; P104-G106 PolarHBondContact O-N 3.2Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.14Å; G106-R168 PolarHBondContact O-NH2 2.9Å
107R95.6Very high97.3Very high172 Ų17245.3 Ų45.365%0.64923%0.232SC*.SBendtrans-85.8154.2176.9-63.5-173.4-179.1165.8-2.7111.1L102 G103 D105 L109L102-R107 VanDerWaalsContact CA-O 3.28Å; L102-R107 WeakPolarHBondContact CA-O 3.33Å; G103-R107 PolarHBondContact N-O 3.27Å; D105-R107 PolarHBondContact O-N 3.48Å; D105-R107 WeakPolarHBondContact OD1-CB 3.45Å; D105-R107 PolarHBondContact OD1-N 3.04Å; D105-R107 WeakPolarHBondContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CG 3.23Å; D105-R107 IonicContact OD2-NE 3.48Å; R107-L109 PolarHBondContact O-N 2.86Å; R107-L109 VanDerWaalsContact O-N 3.16Å
108L97.9Very high97.3Very high55 Ų5547.4 Ų47.429%0.28824%0.244SC..EExtended strand (participates in β ladder)trans-59.3119.4175-176.470.4000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.61Å; L108-R110 WeakPolarHBondContact CD1-O 3.15Å; L108-L129 HydrophobicContact CD2-CD1 4.3Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4.11Å; L108-V164 HydrophobicContact CD1-CG2 4.03Å
109L97.6Very high97.2Very high132 Ų13249.5 Ų49.569%0.69127%0.27SS*.EExtended strand (participates in β ladder)trans-90.6-45.1171.5-177.266.9000110.2D101 R107D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 WeakPolarHBondContact O-CB 3.49Å; D101-L109 PolarHBondContact O-N 3.38Å; R107-L109 PolarHBondContact O-N 2.86Å; R107-L109 VanDerWaalsContact O-N 3.16Å
110R97.4Very high97.2Very high107 Ų10757.2 Ų57.240%0.40430%0.303SS..EExtended strand (participates in β ladder)trans-156.5141.8-177.5-172170.3174.3163.5-0.5111.5C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.34Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.24Å; D101-R110 PolarHBondContact O-N 3.04Å; L108-R110 WeakPolarHBondContact CD1-O 3.15Å; R110-H112 VanDerWaalsContact CD-CE1 3.41Å; R110-H112 WeakPolarHBondContact CD-CE1 3.23Å; R110-H112 PolarHBondContact NE-CE1 3.42Å; R110-E127 IonicContact CZ-OE1 3.26Å; R110-E127 IonicContact NE-OE1 2.62Å; R110-E127 IonicContact NH1-OE1 3.16Å; R110-E127 PolarHBondContact NH1-OE1 2.83Å; R110-E127 IonicContact NH2-OE1 3.09Å; R110-E127 PolarHBondContact NH2-OE1 2.83Å; R110-E127 VanDerWaalsContact NH2-OE1 3.11Å
111G98.4Very high97.2Very high3 Ų363.4 Ų63.43%0.03134%0.337CS..EExtended strand (participates in β ladder)trans-107.3152.2167.700000111.1
112H98.6Very high97.2Very high19 Ų1962.3 Ų62.39%0.08833%0.33CS..EExtended strand (participates in β ladder)trans-133.5138.2-178.8-55.8-91.7000110R5 M97 F98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 2.96Å; R5-H112 VanDerWaalsContact NH2-NE2 3.18Å; M97-H112 HydrophobicContact CE-CB 3.92Å; M97-H112 HydrophobicContact SD-CB 4.13Å; F98-H112 CarbonylContact C-O 3.52Å; F98-H112 WeakPolarHBondContact CA-O 3.48Å; F98-H112 WeakPolarHBondContact CB-O 3.43Å; G99-H112 PolarHBondContact N-O 2.78Å; G99-H112 PolarHBondContact O-N 3.16Å; D101-H112 IonicContact OD1-NE2 2.67Å; D101-H112 IonicContact OD2-CD2 3.52Å; D101-H112 IonicContact OD2-CE1 3.6Å; D101-H112 IonicContact OD2-NE2 3.11Å; D101-H112 PolarHBondContact OD2-NE2 2.05Å; R110-H112 VanDerWaalsContact CD-CE1 3.41Å; R110-H112 WeakPolarHBondContact CD-CE1 3.23Å; R110-H112 PolarHBondContact NE-CE1 3.42Å
113N98.6Very high97.3Very high2 Ų262.3 Ų62.31%0.01133%0.33CS..EExtended strand (participates in β ladder)trans-153109.8160.6-17918.6000108.7R96 M97 F98 L125 D155R96-N113 PolarHBondContact NE-OD1 3.04Å; R96-N113 PolarHBondContact NH2-ND2 3.28Å; R96-N113 PolarHBondContact NH2-OD1 3.45Å; M97-N113 WeakPolarHBondContact O-CA 3.46Å; F98-N113 HydrophobicContact CB-CB 4.01Å; N113-L125 HydrophobicContact CB-CB 4.08Å; N113-L125 HydrophobicContact CB-CD2 4.22Å; N113-L125 WeakPolarHBondContact O-CB 3.1Å; N113-L125 PolarHBondContact O-N 2.86Å; N113-D155 VanDerWaalsContact ND2-CG 3.29Å; N113-D155 PolarHBondContact ND2-OD1 3.46Å; N113-D155 PolarHBondContact ND2-OD2 2.9Å
114Q98.7Very high97.4Very high80 Ų8063.2 Ų63.237%0.37434%0.336SS..EExtended strand (participates in β ladder)trans-140.8144.6-176.366.1-168.530.500111.5R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.44Å; R96-Q114 WeakPolarHBondContact CA-O 3.45Å; M97-Q114 HydrophobicContact CB-CG 4.19Å; M97-Q114 HydrophobicContact CE-CG 3.96Å; M97-Q114 VanDerWaalsContact CE-NE2 3.34Å; M97-Q114 PolarHBondContact N-O 2.93Å; M97-Q114 PolarHBondContact O-N 3.28Å; Q114-I123 WeakPolarHBondContact CA-O 3.22Å; Q114-A124 HydrophobicContact CB-CB 3.86Å
115L98.8Very high97.7Very high21 Ų2157.7 Ų57.711%0.1130%0.3CS..EExtended strand (participates in β ladder)trans-121143.9-179.1-72.670.5000109.9L94 Q95 R96 Y122 I123 W146L94-L115 HydrophobicContact CD1-CD2 4.35Å; Q95-L115 CarbonylContact O-C 3.55Å; Q95-L115 WeakPolarHBondContact O-CA 3.47Å; R96-L115 HydrophobicContact CB-CG 4.17Å; R96-L115 HydrophobicContact CG-CD1 3.86Å; R96-L115 HydrophobicContact CG-CG 4.06Å; L115-Y122 WeakPolarHBondContact O-CB 3.38Å; L115-Y122 PolarHBondContact O-N 3.03Å; L115-I123 HydrophobicContact CB-CG2 4.22Å; L115-I123 HydrophobicContact CD1-CG2 4.41Å; L115-I123 PolarHBondContact N-O 3Å; L115-I123 PolarHBondContact O-N 3.45Å; L115-W146 HydrophobicContact CD1-CH2 3.81Å; L115-W146 HydrophobicContact CD1-CZ3 4.38Å; L115-W146 HydrophobicContact CD2-CH2 3.91Å; L115-W146 HydrophobicContact CD2-CZ2 4.4Å
116A98.9Very high98Very high17 Ų1754.8 Ų54.814%0.1428%0.284CS..EExtended strand (participates in β ladder)trans-125.8145171.900000110.4Q95 K120Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 3.03Å; Q95-A116 PolarHBondContact O-N 3.2Å; A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.32Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.11Å
117Y98.8Very high98.3Very high12 Ų1260.1 Ų60.15%0.04730%0.304CS..EExtended strand (participates in β ladder)trans-123.1126.9176.4-174.4-121.7000110.1L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CD2-CG 4.35Å; L80-Y117 HydrophobicContact CG-CD2 4.37Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.49Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Q86-Y117 PolarHBondContact OE1-OH 2.83Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.42Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 2.92Å; T93-Y117 WeakPolarHBondContact O-CA 3.46Å; T93-Y117 VanDerWaalsContact O-CD2 3.24Å; T93-Y117 WeakPolarHBondContact O-CD2 3.3Å; Y117-G119 PolarHBondContact O-N 3.32Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 3.1Å
118D98.4Very high98.5Very high64 Ų6455.8 Ų55.834%0.34229%0.294SS..THydrogen-bonded Turntrans4940.4-174.7-66.6-22.3000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.07Å; H92-D118 IonicContact CE1-OD2 3.44Å; H92-D118 IonicContact CG-OD1 2.73Å; H92-D118 IonicContact CG-OD2 2.73Å; H92-D118 IonicContact ND1-OD1 3.67Å; H92-D118 IonicContact ND1-OD2 3.56Å; H92-D118 PolarHBondContact ND1-OD2 3.15Å; T93-D118 PolarHBondContact N-OD1 2.96Å; T93-D118 PolarHBondContact O-N 3.05Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.93Å
119G97.9Very high98.5Very high59 Ų5953.6 Ų53.661%0.60828%0.282SS*.THydrogen-bonded Turntrans787.8177.400000115.3Y117Y117-G119 PolarHBondContact O-N 3.32Å
120K98.6Very high98.5Very high163 Ų16350.8 Ų50.871%0.70927%0.273SS*.EExtended strand (participates in β ladder)trans-114.6144.4175.9-63.4-179.5-178.7178.70110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.32Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.11Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 3.1Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.93Å; K120-Y122 PolarHBondContact O-N 3.02Å
121D98.8Very high98.5Very high130 Ų13047.5 Ų47.570%0.69527%0.267SS*.EExtended strand (participates in β ladder)trans-52.7134.9174-67.9-21.3000110.6A135D121-A135 HydrophobicContact CB-CB 4.49Å; D121-A135 WeakPolarHBondContact O-CB 3.27Å
122Y98.8Very high98.6Very high5 Ų547.9 Ų47.92%0.0227%0.268CS..EExtended strand (participates in β ladder)trans-113.8-62.5179.9-179.9-107.3000110.3L80 Y84 L115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.37Å; L80-Y122 HydrophobicContact CD2-CD2 3.96Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.35Å; L80-Y122 HydrophobicContact CD2-CG 4.43Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.3Å; Y84-Y122 HydrophobicContact CE2-CD2 4.33Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.39Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; L115-Y122 WeakPolarHBondContact O-CB 3.38Å; L115-Y122 PolarHBondContact O-N 3.03Å; K120-Y122 PolarHBondContact O-N 3.02Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 3.28Å; Y122-A138 HydrophobicContact CE2-CB 4.36Å; Y122-A138 PolarHBondContact OH-O 3.47Å; Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.88Å; Y122-A139 HydrophobicContact CE1-CB 4.36Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 VanDerWaalsContact CZ-CA 3.5Å; Y122-A139 WeakPolarHBondContact O-CB 3.3Å; Y122-T142 HydrophobicContact CE1-CG2 4.2Å; Y122-T142 PolarHBondContact OH-OG1 3.08Å
123I98.8Very high98.6Very high4 Ų450.9 Ų50.92%0.02129%0.287CS..EExtended strand (participates in β ladder)trans-149.9141.2178.4-161.7173.3000110.4Q114 L115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.22Å; L115-I123 HydrophobicContact CB-CG2 4.22Å; L115-I123 HydrophobicContact CD1-CG2 4.41Å; L115-I123 PolarHBondContact N-O 3Å; L115-I123 PolarHBondContact O-N 3.45Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CD1-CG 4.38Å; I123-W132 HydrophobicContact CG1-CB 4.28Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; I123-T133 WeakPolarHBondContact CA-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; I123-Q143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.15Å; I123-W146 HydrophobicContact CD1-CZ3 4.43Å; I123-W146 HydrophobicContact CG2-CE3 4.5Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å
124A98.9Very high98.6Very high29 Ų2951.9 Ų51.924%0.2430%0.296CS..EExtended strand (participates in β ladder)trans-133.3138.117900000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.86Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 2.92Å
125L98.9Very high98.6Very high14 Ų1451 Ų517%0.07330%0.302CS..EExtended strand (participates in β ladder)trans-70.9126.4168.2-175.265.8000108.1N113 L129 W132 A152 D155 L159N113-L125 HydrophobicContact CB-CB 4.08Å; N113-L125 HydrophobicContact CB-CD2 4.22Å; N113-L125 WeakPolarHBondContact O-CB 3.1Å; N113-L125 PolarHBondContact O-N 2.86Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.31Å; L125-W132 HydrophobicContact CD1-CH2 3.94Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.16Å; L125-W132 HydrophobicContact CG-CH2 4.43Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.91Å; L125-D155 HydrophobicContact CD2-CB 4.03Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å
126N98.8Very high98.5Very high44 Ų4452.4 Ų52.424%0.23531%0.31CS..  trans-70.7163.4179.7-67.8-30000111.1D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.86Å; N126-L129 PolarHBondContact O-N 2.93Å; N126-S131 WeakPolarHBondContact CB-O 3.44Å; N126-S131 WeakPolarHBondContact CB-OG 3.18Å; N126-S131 PolarHBondContact N-O 2.88Å; N126-S131 PolarHBondContact ND2-OG 2.88Å; N126-T133 PolarHBondContact ND2-OG1 2.7Å; N126-T133 WeakPolarHBondContact OD1-CB 3.03Å; N126-T133 PolarHBondContact OD1-OG1 3.09Å
127E97.9Very high98.5Very high131 Ų13156.9 Ų56.961%0.61234%0.335SS*.THydrogen-bonded Turntrans-59.4-22-178.9-67.5-175.6177.500113.7R110 L129R110-E127 IonicContact CZ-OE1 3.26Å; R110-E127 IonicContact NE-OE1 2.62Å; R110-E127 IonicContact NH1-OE1 3.16Å; R110-E127 PolarHBondContact NH1-OE1 2.83Å; R110-E127 IonicContact NH2-OE1 3.09Å; R110-E127 PolarHBondContact NH2-OE1 2.83Å; R110-E127 VanDerWaalsContact NH2-OE1 3.11Å; E127-L129 PolarHBondContact O-N 3.41Å
128D98Very high98.5Very high81 Ų8156.5 Ų56.543%0.43334%0.335SS..THydrogen-bonded Turntrans-70.8-8.2174.56819.9000113.9N126 S130 S131N126-D128 PolarHBondContact O-N 2.86Å; D128-S130 PolarHBondContact O-N 2.88Å; D128-S130 VanDerWaalsContact O-N 3.17Å; D128-S130 WeakPolarHBondContact OD1-CA 3.33Å; D128-S130 PolarHBondContact OD1-N 3.16Å; D128-S130 PolarHBondContact OD1-OG 2.62Å; D128-S130 PolarHBondContact OD2-OG 2.84Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 2.84Å; D128-S131 PolarHBondContact OD1-OG 3.02Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 2.9Å
129L98.4Very high98.5Very high9 Ų953.5 Ų53.55%0.04732%0.319CS..SBendtrans53.130.3-176.8-51.9-177.8000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.3Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 2.93Å; E127-L129 PolarHBondContact O-N 3.41Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.91Å; L129-R156 HydrophobicContact CD1-CG 4.28Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 4.23Å
130S98.1Very high98.5Very high72 Ų7254.2 Ų54.250%0.50331%0.306SS..SBendtrans-141.2-23.1-175.568.70000113.7D128D128-S130 PolarHBondContact O-N 2.88Å; D128-S130 VanDerWaalsContact O-N 3.17Å; D128-S130 WeakPolarHBondContact OD1-CA 3.33Å; D128-S130 PolarHBondContact OD1-N 3.16Å; D128-S130 PolarHBondContact OD1-OG 2.62Å; D128-S130 PolarHBondContact OD2-OG 2.84Å
131S98.3Very high98.5Very high38 Ų3849.2 Ų49.227%0.26629%0.287SS..  trans-122.8163.3-179.170.60000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.44Å; N126-S131 WeakPolarHBondContact CB-OG 3.18Å; N126-S131 PolarHBondContact N-O 2.88Å; N126-S131 PolarHBondContact ND2-OG 2.88Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 2.84Å; D128-S131 PolarHBondContact OD1-OG 3.02Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 2.9Å
132W98.8Very high98.5Very high12 Ų1243.8 Ų43.85%0.04526%0.258CS..EExtended strand (participates in β ladder)trans-120.6145.1-175.7-60.492.8000111.6I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.19Å; I123-W132 HydrophobicContact CD1-CG 4.38Å; I123-W132 HydrophobicContact CG1-CB 4.28Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.31Å; L125-W132 HydrophobicContact CD1-CH2 3.94Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.16Å; L125-W132 HydrophobicContact CG-CH2 4.43Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 2.77Å; W132-W146 AromaticContact CD2-CE3 3.92Å; W132-W146 HydrophobicContact CD2-CE3 3.92Å; W132-W146 HydrophobicContact CD2-CZ3 4.44Å; W132-W146 AromaticContact CE2-CE3 3.73Å; W132-W146 AromaticContact CE3-CE3 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.86Å; W132-W146 HydrophobicContact CE3-CZ3 3.86Å; W132-W146 AromaticContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CH2 4.45Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CH2-CG1 4.5Å; W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.07Å; W132-A152 HydrophobicContact CZ2-CB 4.16Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.42Å
133T98.8Very high98.5Very high81 Ų8145.6 Ų45.650%0.49727%0.267SS..EExtended strand (participates in β ladder)trans-106.3116.3164.4-660000109I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.35Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 2.92Å; N126-T133 PolarHBondContact ND2-OG1 2.7Å; N126-T133 WeakPolarHBondContact OD1-CB 3.03Å; N126-T133 PolarHBondContact OD1-OG1 3.09Å
134A98.7Very high98.5Very high23 Ų2352.8 Ų52.819%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-95.9131.4175.300000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.46Å
135A98.5Very high98.5Very high61 Ų6156.7 Ų56.750%0.50431%0.305SS..SBendtrans-73.8-30.8-175.700000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.49Å; D121-A135 WeakPolarHBondContact O-CB 3.27Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 3.28Å
136D98.4Very high98.5Very high52 Ų5258.7 Ų58.728%0.27831%0.312SS..SBendtrans-152.4-175.5-178.466.129.9000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.21Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.9Å; Y84-D136 PolarHBondContact OH-OD2 3.25Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.94Å; D136-A138 WeakPolarHBondContact OD1-CA 3.25Å; D136-A138 WeakPolarHBondContact OD1-CB 3.24Å; D136-A138 PolarHBondContact OD1-N 3.43Å; D136-A139 PolarHBondContact O-N 3.48Å; D136-A139 PolarHBondContact OD1-N 2.81Å; D136-Q140 WeakPolarHBondContact O-CG 3Å; D136-Q140 PolarHBondContact O-N 3.3Å
137T98.3Very high98.4Very high110 Ų11061.3 Ų61.368%0.67532%0.323SS*.Hα-helixtrans-65.5-26.9-179.551.30000113.9
138A98.2Very high98.5Very high5 Ų559.4 Ų59.44%0.04133%0.329CS..Hα-helixtrans-72.7-45174.900000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.26Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.71Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y122-A138 HydrophobicContact CE2-CB 4.36Å; Y122-A138 PolarHBondContact OH-O 3.47Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.94Å; D136-A138 WeakPolarHBondContact OD1-CA 3.25Å; D136-A138 WeakPolarHBondContact OD1-CB 3.24Å; D136-A138 PolarHBondContact OD1-N 3.43Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.11Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.28Å; A138-I141 PolarHBondContact O-N 2.99Å
139A98.6Very high98.5Very high0 Ų058.2 Ų58.20%033%0.331CS..Hα-helixtrans-60-34.117400000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.88Å; Y122-A139 HydrophobicContact CE1-CB 4.36Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 VanDerWaalsContact CZ-CA 3.5Å; Y122-A139 WeakPolarHBondContact O-CB 3.3Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3.48Å; D136-A139 PolarHBondContact OD1-N 2.81Å; A139-I141 PolarHBondContact O-N 3.04Å; A139-T142 WeakPolarHBondContact O-CA 3.38Å; A139-T142 WeakPolarHBondContact O-CB 3.44Å; A139-T142 PolarHBondContact O-N 3.21Å; A139-Q143 PolarHBondContact O-N 3.41Å
140Q98.7Very high98.5Very high74 Ų7465.3 Ų65.335%0.34636%0.357SS..Hα-helixtrans-60.8-27.9173.4-73.2173.510.100113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3Å; D136-Q140 PolarHBondContact O-N 3.3Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.11Å; Q140-R144 WeakPolarHBondContact O-CG 3.45Å; Q140-R144 PolarHBondContact O-N 3.49Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.5Very high98.5Very high59 Ų5963.1 Ų63.130%0.30334%0.341SS..Hα-helixtrans-66.5-44.9173.5-58.3169.5000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 3.96Å; Y83-I141 HydrophobicContact CE1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CG2 3.91Å; Y83-I141 HydrophobicContact CE2-CB 4.36Å; Y83-I141 HydrophobicContact CE2-CG2 4.24Å; Y83-I141 HydrophobicContact CG-CD1 4.18Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.28Å; A138-I141 PolarHBondContact O-N 2.99Å; A139-I141 PolarHBondContact O-N 3.04Å; I141-K145 WeakPolarHBondContact O-CG 3.44Å; I141-K145 PolarHBondContact O-N 3.34Å
142T98.5Very high98.5Very high16 Ų1661.7 Ų61.710%0.09833%0.331CS..Hα-helixtrans-63.1-45.2174.4-67.90000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.2Å; Y122-T142 PolarHBondContact OH-OG1 3.08Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; A139-T142 WeakPolarHBondContact O-CA 3.38Å; A139-T142 WeakPolarHBondContact O-CB 3.44Å; A139-T142 PolarHBondContact O-N 3.21Å; T142-R144 PolarHBondContact O-N 3.01Å; T142-K145 WeakPolarHBondContact O-CB 3.12Å; T142-K145 PolarHBondContact O-N 3.41Å; T142-K145 VanDerWaalsContact O-N 3.1Å; T142-W146 HydrophobicContact CG2-CD2 3.74Å; T142-W146 HydrophobicContact CG2-CE3 4.24Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.48Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 WeakPolarHBondContact O-CB 3.23Å; T142-W146 PolarHBondContact O-N 3.05Å
143Q98.6Very high98.5Very high42 Ų4266.3 Ų66.320%0.19635%0.353CS..Hα-helixtrans-52.3-52.1177.7177.9174.511.900111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.9Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 2.77Å; A134-Q143 HydrophobicContact CB-CB 4.46Å; A139-Q143 PolarHBondContact O-N 3.41Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.85Å; Q143-W146 PolarHBondContact O-N 3.34Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.44Å; Q143-E147 PolarHBondContact NE2-OE1 2.94Å; Q143-E147 WeakPolarHBondContact O-CB 3.22Å; Q143-E147 WeakPolarHBondContact O-CG 3.1Å; Q143-E147 PolarHBondContact O-N 3.06Å
144R98.7Very high98.5Very high155 Ų15568.7 Ų68.759%0.58536%0.359SS*.Hα-helixtrans-59.4-39.5179.1-68.3170.4-166.1149.98.3112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.45Å; Q140-R144 PolarHBondContact O-N 3.49Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.01Å; R144-A148 WeakPolarHBondContact O-CB 3.18Å; R144-A148 PolarHBondContact O-N 3.13Å
145K98.4Very high98.4Very high111 Ų11168.7 Ų68.748%0.48336%0.355SS..Hα-helixtrans-65.1-43.6176.3-70.9178.5176.2-1740111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.45Å; I141-K145 WeakPolarHBondContact O-CG 3.44Å; I141-K145 PolarHBondContact O-N 3.34Å; T142-K145 WeakPolarHBondContact O-CB 3.12Å; T142-K145 PolarHBondContact O-N 3.41Å; T142-K145 VanDerWaalsContact O-N 3.1Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.85Å; K145-A148 PolarHBondContact O-N 3.18Å; K145-A149 WeakPolarHBondContact O-CB 3.4Å; K145-A149 PolarHBondContact O-N 3.42Å
146W98.5Very high98.4Very high57 Ų5770.9 Ų70.922%0.21635%0.351CS..Hα-helixtrans-71.4-36.3-178.5-76.49.9000112.8L115 I123 W132 T142 Q143 A149 R150 V151L115-W146 HydrophobicContact CD1-CH2 3.81Å; L115-W146 HydrophobicContact CD1-CZ3 4.38Å; L115-W146 HydrophobicContact CD2-CH2 3.91Å; L115-W146 HydrophobicContact CD2-CZ2 4.4Å; I123-W146 HydrophobicContact CD1-CE3 4.15Å; I123-W146 HydrophobicContact CD1-CZ3 4.43Å; I123-W146 HydrophobicContact CG2-CE3 4.5Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å; W132-W146 AromaticContact CD2-CE3 3.92Å; W132-W146 HydrophobicContact CD2-CE3 3.92Å; W132-W146 HydrophobicContact CD2-CZ3 4.44Å; W132-W146 AromaticContact CE2-CE3 3.73Å; W132-W146 AromaticContact CE3-CE3 3.8Å; W132-W146 HydrophobicContact CE3-CE3 3.8Å; W132-W146 AromaticContact CE3-CZ3 3.86Å; W132-W146 HydrophobicContact CE3-CZ3 3.86Å; W132-W146 AromaticContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CH2 4.45Å; W132-W146 AromaticContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CH2-CZ3 3.32Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.74Å; T142-W146 HydrophobicContact CG2-CE3 4.24Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.48Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 WeakPolarHBondContact O-CB 3.23Å; T142-W146 PolarHBondContact O-N 3.05Å; Q143-W146 PolarHBondContact O-N 3.34Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 2.83Å; W146-R150 PolarHBondContact O-N 2.89Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CD2-CG2 4.47Å; W146-V151 HydrophobicContact CE3-CG1 4.43Å; W146-V151 HydrophobicContact CG-CB 4.07Å; W146-V151 HydrophobicContact CG-CG1 4.35Å; W146-V151 HydrophobicContact CG-CG2 3.82Å; W146-V151 PolarHBondContact O-N 3.3Å
147E98.6Very high98.4Very high98 Ų9871.5 Ų71.546%0.45836%0.363SS..Hα-helixtrans-64-47.7171.5-73.1169.4174.900111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.44Å; Q143-E147 PolarHBondContact NE2-OE1 2.94Å; Q143-E147 WeakPolarHBondContact O-CB 3.22Å; Q143-E147 WeakPolarHBondContact O-CG 3.1Å; Q143-E147 PolarHBondContact O-N 3.06Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.23Å; E147-R150 PolarHBondContact O-N 2.8Å; E147-R150 VanDerWaalsContact O-N 3.09Å
148A98.4Very high98.5Very high91 Ų9169.1 Ų69.175%0.75234%0.342SS*.Hα-helixtrans-61.5-34.5177.400000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.18Å; R144-A148 PolarHBondContact O-N 3.13Å; K145-A148 PolarHBondContact O-N 3.18Å
149A98.3Very high98.5Very high57 Ų5769 Ų6947%0.47134%0.341SS..THydrogen-bonded Turntrans-90.62.3177.500000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.4Å; K145-A149 PolarHBondContact O-N 3.42Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 2.83Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.23Å; A149-V151 VanDerWaalsContact C-N 3.27Å; A149-V151 HydrophobicContact CB-CG2 4.07Å; A149-V151 PolarHBondContact O-N 3.38Å
150R98.3Very high98.5Very high158 Ų15873.2 Ų73.260%0.59636%0.36SS*.THydrogen-bonded Turntrans51.641.2-178.4-61.2175.9170.3-131.86.5113.8W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.89Å; E147-R150 PolarHBondContact O-N 2.8Å; E147-R150 VanDerWaalsContact O-N 3.09Å; R150-A152 VanDerWaalsContact C-N 3.26Å; R150-A152 PolarHBondContact O-N 2.81Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.48Å; R150-E153 IonicContact CZ-OE1 3.12Å; R150-E153 IonicContact NE-OE1 2.75Å; R150-E153 IonicContact NH1-OE1 3.44Å; R150-E153 PolarHBondContact NH1-OE1 2.89Å; R150-E153 IonicContact NH1-OE2 3.62Å; R150-E153 PolarHBondContact O-N 3.36Å
151V98.6Very high98.4Very high26 Ų2670.7 Ų70.716%0.15835%0.354CS..Hα-helixtrans-60.6-36.2-177.4176.30000111.8W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CH2-CG1 4.5Å; W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.07Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CD2-CG2 4.47Å; W146-V151 HydrophobicContact CE3-CG1 4.43Å; W146-V151 HydrophobicContact CG-CB 4.07Å; W146-V151 HydrophobicContact CG-CG1 4.35Å; W146-V151 HydrophobicContact CG-CG2 3.82Å; W146-V151 PolarHBondContact O-N 3.3Å; A149-V151 VanDerWaalsContact C-N 3.27Å; A149-V151 HydrophobicContact CB-CG2 4.07Å; A149-V151 PolarHBondContact O-N 3.38Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.14Å; V151-Q154 WeakPolarHBondContact O-CB 3.31Å; V151-Q154 PolarHBondContact O-N 2.73Å; V151-Q154 VanDerWaalsContact O-N 3.07Å; V151-D155 PolarHBondContact O-N 2.78Å
152A98.6Very high98.4Very high8 Ų872.4 Ų72.47%0.06636%0.363CS..Hα-helixtrans-59.2-35.8178.400000112.9L125 W132 R150 Q154 D155 R156L125-A152 HydrophobicContact CD1-CB 3.91Å; W132-A152 HydrophobicContact CZ2-CB 4.16Å; R150-A152 VanDerWaalsContact C-N 3.26Å; R150-A152 PolarHBondContact O-N 2.81Å; A152-Q154 VanDerWaalsContact C-N 3.3Å; A152-Q154 PolarHBondContact O-N 3.41Å; A152-D155 PolarHBondContact O-N 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.31Å; A152-R156 PolarHBondContact O-N 2.73Å
153E98.4Very high98.4Very high109 Ų10971.6 Ų71.651%0.50936%0.358SS..Hα-helixtrans-64.6-36.8177.5-63.5176.5-165.200111.4R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.48Å; R150-E153 IonicContact CZ-OE1 3.12Å; R150-E153 IonicContact NE-OE1 2.75Å; R150-E153 IonicContact NH1-OE1 3.44Å; R150-E153 PolarHBondContact NH1-OE1 2.89Å; R150-E153 IonicContact NH1-OE2 3.62Å; R150-E153 PolarHBondContact O-N 3.36Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.14Å; E153-A157 WeakPolarHBondContact O-CB 3.47Å; E153-A157 PolarHBondContact O-N 3.28Å
154Q97.9Very high98.4Very high131 Ų13170 Ų7061%0.61235%0.351SS*.Hα-helixtrans-71.9-45.9178.1-59.4176.134.500111.5V151 A152 R156 A157 Y158V151-Q154 WeakPolarHBondContact O-CB 3.31Å; V151-Q154 PolarHBondContact O-N 2.73Å; V151-Q154 VanDerWaalsContact O-N 3.07Å; A152-Q154 VanDerWaalsContact C-N 3.3Å; A152-Q154 PolarHBondContact O-N 3.41Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.94Å; Q154-A157 PolarHBondContact O-N 3.44Å; Q154-Y158 PolarHBondContact O-N 3.44Å; Q154-Y158 VanDerWaalsContact O-N 3.09Å
155D98.3Very high98.4Very high22 Ų2268.2 Ų68.212%0.11835%0.35CS..Hα-helixtrans-62.3-43176.7-75.7-30.6000110.8R96 N113 L125 W132 V151 A152 A157 Y158 L159R96-D155 IonicContact NH2-OD1 3.7Å; N113-D155 VanDerWaalsContact ND2-CG 3.29Å; N113-D155 PolarHBondContact ND2-OD1 3.46Å; N113-D155 PolarHBondContact ND2-OD2 2.9Å; L125-D155 HydrophobicContact CD2-CB 4.03Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.42Å; V151-D155 PolarHBondContact O-N 2.78Å; A152-D155 PolarHBondContact O-N 3.3Å; D155-A157 PolarHBondContact O-N 2.85Å; D155-Y158 PolarHBondContact O-N 2.97Å; D155-L159 WeakPolarHBondContact O-CB 3.43Å; D155-L159 WeakPolarHBondContact O-CG 3.47Å; D155-L159 PolarHBondContact O-N 3Å
156R98.6Very high98.3Very high108 Ų10864.4 Ų64.441%0.40834%0.337SS..Hα-helixtrans-58.5-47.4174.8-177.6178.5175.5168.48.9111.9L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.91Å; L129-R156 HydrophobicContact CD1-CG 4.28Å; A152-R156 WeakPolarHBondContact O-CB 3.31Å; A152-R156 PolarHBondContact O-N 2.73Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.94Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3Å; R156-L159 PolarHBondContact O-N 3.14Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.8Å; R156-E160 IonicContact CZ-OE2 2.85Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.82Å; R156-E160 PolarHBondContact NE-OE1 3.13Å; R156-E160 IonicContact NE-OE2 3.54Å; R156-E160 PolarHBondContact NE-OE2 2.89Å; R156-E160 IonicContact NH2-OE1 3.05Å; R156-E160 PolarHBondContact NH2-OE1 2.83Å; R156-E160 IonicContact NH2-OE2 3.4Å; R156-E160 WeakPolarHBondContact O-CB 3.33Å; R156-E160 PolarHBondContact O-N 3.49Å
157A98.6Very high98.3Very high64 Ų6461.7 Ų61.753%0.52933%0.326SS..Hα-helixtrans-59.5-38.5178.600000112.3E153 Q154 D155 G161E153-A157 WeakPolarHBondContact O-CB 3.47Å; E153-A157 PolarHBondContact O-N 3.28Å; Q154-A157 PolarHBondContact O-N 3.44Å; D155-A157 PolarHBondContact O-N 2.85Å; A157-G161 PolarHBondContact O-N 3.48Å; A157-G161 VanDerWaalsContact O-N 3.13Å
158Y98.4Very high98.3Very high61 Ų6163 Ų6324%0.23933%0.327CS..Hα-helixtrans-67.5-48.1173.3170.7-95.9000112.2F98 Q154 D155 R156 G161 L162 C163F98-Y158 HydrophobicContact CD2-CD1 4.47Å; F98-Y158 AromaticContact CD2-CE1 3.76Å; F98-Y158 HydrophobicContact CD2-CE1 3.76Å; F98-Y158 AromaticContact CE2-CE1 3.71Å; F98-Y158 HydrophobicContact CE2-CE1 3.71Å; F98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 3.44Å; Q154-Y158 VanDerWaalsContact O-N 3.09Å; D155-Y158 PolarHBondContact O-N 2.97Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 2.74Å; Y158-L162 HydrophobicContact CD2-CB 3.92Å; Y158-L162 HydrophobicContact CD2-CD1 4.35Å; Y158-L162 HydrophobicContact CE2-CB 4.11Å; Y158-L162 PolarHBondContact O-N 3.46Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 2.79Å; Y158-C163 PolarHBondContact O-N 3.04Å
159L98.6Very high98.3Very high2 Ų264.8 Ų64.81%0.0131%0.314CS..Hα-helixtrans-68.4-37.2-174.3-71.1170.6000112.9G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.39Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; D155-L159 WeakPolarHBondContact O-CB 3.43Å; D155-L159 WeakPolarHBondContact O-CG 3.47Å; D155-L159 PolarHBondContact O-N 3Å; R156-L159 PolarHBondContact O-N 3.14Å; L159-V164 WeakPolarHBondContact O-CG2 3.41Å
160E98.3Very high98.3Very high89 Ų8962.2 Ų62.242%0.41629%0.293SS..Hα-helixtrans-82.3-23.4176.3-69-179.516200113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.23Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.8Å; R156-E160 IonicContact CZ-OE2 2.85Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.82Å; R156-E160 PolarHBondContact NE-OE1 3.13Å; R156-E160 IonicContact NE-OE2 3.54Å; R156-E160 PolarHBondContact NE-OE2 2.89Å; R156-E160 IonicContact NH2-OE1 3.05Å; R156-E160 PolarHBondContact NH2-OE1 2.83Å; R156-E160 IonicContact NH2-OE2 3.4Å; R156-E160 WeakPolarHBondContact O-CB 3.33Å; R156-E160 PolarHBondContact O-N 3.49Å
161G98Very high98.3Very high20 Ų2055.5 Ų55.521%0.20627%0.268CS..THydrogen-bonded Turntrans-106.3-97.2-177.700000113A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.48Å; A157-G161 VanDerWaalsContact O-N 3.13Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 2.74Å; G161-C163 VanDerWaalsContact C-N 3.25Å; G161-C163 PolarHBondContact O-N 3.36Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 2.8Å; G161-E165 WeakPolarHBondContact O-CG 3.15Å; G161-E165 PolarHBondContact O-N 2.88Å
162L97.6Very high98.3Very high95 Ų9559.1 Ų59.150%0.49728%0.284SS..Hα-helixtrans-55.7-35.5-170.5-72.2175.2000113.8Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.92Å; Y158-L162 HydrophobicContact CD2-CD1 4.35Å; Y158-L162 HydrophobicContact CE2-CB 4.11Å; Y158-L162 PolarHBondContact O-N 3.46Å; L162-S166 VanDerWaalsContact O-CB 3.23Å; L162-S166 WeakPolarHBondContact O-CB 3.44Å; L162-S166 PolarHBondContact O-N 3.32Å; L162-S166 PolarHBondContact O-OG 3.14Å; L162-S166 VanDerWaalsContact O-OG 3.1Å
163C98.5Very high98.2Very high0 Ų061.4 Ų61.40%030%0.295CS..Hα-helixtrans-62.7-49.2177.4-170.50000111.3M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 WeakPolarHBondContact CE-SG 3.19Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.38Å; C100-C163 WeakPolarHBondContact SG-CB 3.3Å; C100-C163 PolarHBondContact SG-O 2.63Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.95Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 2.79Å; Y158-C163 PolarHBondContact O-N 3.04Å; G161-C163 VanDerWaalsContact C-N 3.25Å; G161-C163 PolarHBondContact O-N 3.36Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-L167 WeakPolarHBondContact O-CB 3.43Å; C163-L167 PolarHBondContact O-N 2.96Å
164V98.4Very high98.2Very high8 Ų856.4 Ų56.45%0.04827%0.272CS..Hα-helixtrans-64.1-44.8179.1176.80000110.9L102 L108 L159 G161 L167 R168L102-V164 HydrophobicContact CD1-CG1 4.44Å; L102-V164 HydrophobicContact CD2-CB 4.27Å; L102-V164 HydrophobicContact CD2-CG1 3.81Å; L102-V164 HydrophobicContact CD2-CG2 3.92Å; L108-V164 HydrophobicContact CB-CG2 4.11Å; L108-V164 HydrophobicContact CD1-CG2 4.03Å; L159-V164 WeakPolarHBondContact O-CG2 3.41Å; G161-V164 PolarHBondContact O-N 2.8Å; V164-L167 PolarHBondContact O-N 2.8Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.39Å
165E98.2Very high98.1Very high118 Ų11855.1 Ų55.155%0.55127%0.265SS*.Hα-helixtrans-61.4-48.7179.5-70.6175.1-17700111.7G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.15Å; G161-E165 PolarHBondContact O-N 2.88Å; E165-R168 PolarHBondContact O-N 2.65Å; E165-R169 WeakPolarHBondContact O-CB 3.42Å; E165-R169 PolarHBondContact O-N 2.83Å
166S98.1Very high98Very high30 Ų3061.5 Ų61.521%0.2129%0.294CS..Hα-helixtrans-62.5-46.2177.2-72.20000111.8L162 R168 R169 Y170L162-S166 VanDerWaalsContact O-CB 3.23Å; L162-S166 WeakPolarHBondContact O-CB 3.44Å; L162-S166 PolarHBondContact O-N 3.32Å; L162-S166 PolarHBondContact O-OG 3.14Å; L162-S166 VanDerWaalsContact O-OG 3.1Å; S166-R168 PolarHBondContact O-N 2.91Å; S166-R169 WeakPolarHBondContact O-CB 3.27Å; S166-R169 PolarHBondContact O-N 3.03Å; S166-Y170 VanDerWaalsContact O-CD2 3.25Å; S166-Y170 WeakPolarHBondContact O-CD2 3.36Å; S166-Y170 PolarHBondContact O-N 3.5Å
167L98.6Very high97.9Very high0 Ų058.5 Ų58.50%029%0.288CS..Hα-helixtrans-60.9-44.2179.117552.1000111.7H2 M4 V27 L102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.97Å; M4-L167 HydrophobicContact CB-CG 4.22Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.19Å; L102-L167 HydrophobicContact CB-CD2 4.47Å; L102-L167 HydrophobicContact CD1-CB 4.25Å; L102-L167 HydrophobicContact CD1-CD2 3.61Å; L102-L167 HydrophobicContact CD1-CG 3.75Å; L102-L167 HydrophobicContact CG-CD2 3.58Å; L102-L167 HydrophobicContact CG-CG 4.3Å; C163-L167 WeakPolarHBondContact O-CB 3.43Å; C163-L167 PolarHBondContact O-N 2.96Å; V164-L167 PolarHBondContact O-N 2.8Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.99Å; L167-Y170 PolarHBondContact O-N 3.39Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 4.06Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 3.17Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 3.15Å
168R98.1Very high97.8Very high126 Ų12655.6 Ų55.648%0.47526%0.263SS..Hα-helixtrans-59.6-44.4174.7-73.6174.7179.9171.10.8112.2L102 G106 V164 E165 S166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.99Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.14Å; G106-R168 PolarHBondContact O-NH2 2.9Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.39Å; E165-R168 PolarHBondContact O-N 2.65Å; S166-R168 PolarHBondContact O-N 2.91Å; R168-L171 PolarHBondContact O-N 3.26Å; R168-E172 PolarHBondContact O-N 2.82Å; R168-E172 VanDerWaalsContact O-N 3.13Å
169R97.9Very high97.7Very high128 Ų12857.8 Ų57.848%0.48328%0.276SS..Hα-helixtrans-59.9-46176.1174.3179.6174.3154.66.8111.3E54 E165 S166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.97Å; E54-R169 IonicContact OE1-NE 3.54Å; E54-R169 PolarHBondContact OE1-NE 3.05Å; E54-R169 IonicContact OE1-NH2 3.4Å; E54-R169 PolarHBondContact OE1-NH2 2.84Å; E54-R169 IonicContact OE2-CZ 3.82Å; E54-R169 IonicContact OE2-NE 3.61Å; E54-R169 IonicContact OE2-NH1 2.8Å; E54-R169 IonicContact OE2-NH2 3.72Å; E54-R169 PolarHBondContact OE2-NH2 3.06Å; E165-R169 WeakPolarHBondContact O-CB 3.42Å; E165-R169 PolarHBondContact O-N 2.83Å; S166-R169 WeakPolarHBondContact O-CB 3.27Å; S166-R169 PolarHBondContact O-N 3.03Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.99Å; R169-E172 PolarHBondContact O-N 2.67Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 2.85Å; R169-N173 PolarHBondContact O-ND2 3Å; R169-N173 PolarHBondContact O-OD1 2.96Å
170Y98.4Very high97.6Very high4 Ų463.1 Ų63.12%0.01630%0.296CS..Hα-helixtrans-66.7-38-179.8-59.5-26.1000112.4M4 V27 F32 W50 I51 Y58 S166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 4.05Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CZ-CD2 4.41Å; F32-Y170 AromaticContact CZ-CE2 3.96Å; F32-Y170 HydrophobicContact CZ-CE2 3.96Å; W50-Y170 HydrophobicContact CE3-CD1 4.42Å; W50-Y170 HydrophobicContact CE3-CG 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.25Å; W50-Y170 AromaticContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 AromaticContact CZ3-CG 3.64Å; W50-Y170 HydrophobicContact CZ3-CG 3.64Å; I51-Y170 HydrophobicContact CD1-CD1 3.82Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 3.01Å; S166-Y170 VanDerWaalsContact O-CD2 3.25Å; S166-Y170 WeakPolarHBondContact O-CD2 3.36Å; S166-Y170 PolarHBondContact O-N 3.5Å; L167-Y170 PolarHBondContact O-N 3.39Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; Y170-E172 PolarHBondContact O-N 3.36Å; Y170-N173 PolarHBondContact O-N 3.15Å; Y170-G174 PolarHBondContact O-N 2.87Å; Y170-L178 WeakPolarHBondContact O-CD1 3.4Å
171L98.1Very high97.6Very high16 Ų1660.4 Ų60.48%0.08429%0.288CS..Hα-helixtrans-63.3-37.4174.7-71.3169.8000112.7H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.37Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 4.06Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 3.17Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 3.15Å; R168-L171 PolarHBondContact O-N 3.26Å; L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 WeakPolarHBondContact O-CB 3.32Å; L171-K175 PolarHBondContact O-N 3.17Å; L171-K175 VanDerWaalsContact O-N 3.14Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; L171-Q179 HydrophobicContact CD2-CG 4.48Å; L171-Q179 PolarHBondContact O-NE2 3.22Å
172E97.8Very high97.6Very high103 Ų10361 Ų6148%0.48129%0.287SS..Hα-helixtrans-70.3-48.1174-178.656-143.700111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.82Å; R168-E172 VanDerWaalsContact O-N 3.13Å; R169-E172 PolarHBondContact O-N 2.67Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; Y170-E172 PolarHBondContact O-N 3.36Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.47Å; E172-K175 WeakPolarHBondContact O-CB 3.21Å; E172-K175 WeakPolarHBondContact O-CG 3.45Å; E172-K175 PolarHBondContact O-N 3.03Å; E172-K175 IonicContact OE1-NZ 3.5Å; E172-K175 PolarHBondContact OE1-NZ 2.89Å
173N98Very high97.6Very high55 Ų5559.6 Ų59.629%0.29428%0.283SS..Hα-helixtrans-60.4-40.6-179.4-68.9-12.5000112.4W50 Q53 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; Q53-N173 VanDerWaalsContact NE2-CB 3.26Å; Q53-N173 PolarHBondContact NE2-ND2 3.48Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 2.85Å; R169-N173 PolarHBondContact O-ND2 3Å; R169-N173 PolarHBondContact O-OD1 2.96Å; Y170-N173 PolarHBondContact O-N 3.15Å
174G97.7Very high97.7Very high4 Ų460 Ų604%0.04129%0.286CS..THydrogen-bonded Turntrans-99.513.8-176.500000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.87Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.47Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.79Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 CarbonylContact O-C 3.53Å; G174-T177 WeakPolarHBondContact O-CA 3.32Å; G174-T177 PolarHBondContact O-N 3.14Å; G174-T177 PolarHBondContact O-OG1 2.97Å; G174-L178 PolarHBondContact O-N 2.96Å
175K96.8Very high97.7Very high104 Ų10467.1 Ų67.145%0.45232%0.316SS..Hα-helixtrans-51.2-37.9-168.366.5-173.7170.8-161.60115.5L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 WeakPolarHBondContact O-CB 3.32Å; L171-K175 PolarHBondContact O-N 3.17Å; L171-K175 VanDerWaalsContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.21Å; E172-K175 WeakPolarHBondContact O-CG 3.45Å; E172-K175 PolarHBondContact O-N 3.03Å; E172-K175 IonicContact OE1-NZ 3.5Å; E172-K175 PolarHBondContact OE1-NZ 2.89Å; K175-T177 PolarHBondContact O-N 2.74Å; K175-T177 VanDerWaalsContact O-N 3.16Å; K175-Q179 PolarHBondContact O-N 2.95Å
176E95.3Very high97.7Very high157 Ų15763.2 Ų63.273%0.73430%0.3SS*.Hα-helixtrans-63.1-23.5179.8-61.9-174.6169.400113G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.79Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 PolarHBondContact O-NH1 2.8Å
177T95.5Very high97.7Very high44 Ų4465.5 Ų65.527%0.2731%0.308SS..Hα-helixtrans-106.2-66.6178.155.90000110.4G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.53Å; G174-T177 WeakPolarHBondContact O-CA 3.32Å; G174-T177 PolarHBondContact O-N 3.14Å; G174-T177 PolarHBondContact O-OG1 2.97Å; K175-T177 PolarHBondContact O-N 2.74Å; K175-T177 VanDerWaalsContact O-N 3.16Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 3.01Å; T177-R180 WeakPolarHBondContact O-CB 3.35Å; T177-R180 PolarHBondContact O-N 2.68Å; T177-R238 VanDerWaalsContact CA-NH1 3.33Å; T177-R238 VanDerWaalsContact CB-NH1 3.26Å; T177-R238 PolarHBondContact O-NH1 2.71Å; T177-R238 PolarHBondContact O-NH2 2.88Å
178L96.7Very high97.7Very high3 Ų366.6 Ų66.62%0.01631%0.314CS..Hα-helixtrans-63-29.4-168.1-61.7174.3000114.3V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.11Å; T30-L178 HydrophobicContact CG2-CD2 4.06Å; W50-L178 HydrophobicContact CD2-CD1 4.4Å; W50-L178 HydrophobicContact CH2-CD1 4.34Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.16Å; W50-L178 HydrophobicContact CZ2-CG 4.42Å; Y170-L178 WeakPolarHBondContact O-CD1 3.4Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; G174-L178 PolarHBondContact O-N 2.96Å
179Q95.9Very high97.7Very high108 Ų10862.1 Ų62.151%0.50530%0.301SS..THydrogen-bonded Turntrans-97.912.3178.7-58-175.741.300112.7L171 K175 T177L171-Q179 HydrophobicContact CD2-CG 4.48Å; L171-Q179 PolarHBondContact O-NE2 3.22Å; K175-Q179 PolarHBondContact O-N 2.95Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 3.01Å
180R97.1Very high97.8Very high114 Ų11458.4 Ų58.443%0.4329%0.289SS..  trans-109.8120.3177.8-169.6-175.577.8-142.15.6110.2E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 2.8Å; T177-R180 WeakPolarHBondContact O-CB 3.35Å; T177-R180 PolarHBondContact O-N 2.68Å; R180-D182 IonicContact CZ-OD1 3.52Å; R180-D182 IonicContact CZ-OD2 3.73Å; R180-D182 IonicContact NE-OD1 2.78Å; R180-D182 PolarHBondContact NE-OD1 3.4Å; R180-D182 IonicContact NE-OD2 3.59Å; R180-D182 IonicContact NH2-OD1 3.41Å; R180-D182 PolarHBondContact NH2-OD1 2.97Å; R180-D182 IonicContact NH2-OD2 2.95Å; R180-D182 PolarHBondContact NH2-OD2 3.11Å; R180-Y208 WeakPolarHBondContact O-CD1 3.45Å
181A98.2Very high97.7Very high31 Ų3162 Ų6226%0.25631%0.306SS..  trans-86.3126.7165.500000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.53Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.42Å; A181-E263 HydrophobicContact CB-CG 3.92Å; A181-E263 WeakPolarHBondContact CB-OE1 3.1Å
182D98.4Very high97.6Very high34 Ų3465.9 Ų65.918%0.18233%0.332CS..BIsolated β-bridgetrans-97.6115.1173.2-66.9-36000107.6R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.52Å; R180-D182 IonicContact CZ-OD2 3.73Å; R180-D182 IonicContact NE-OD1 2.78Å; R180-D182 PolarHBondContact NE-OD1 3.4Å; R180-D182 IonicContact NE-OD2 3.59Å; R180-D182 IonicContact NH2-OD1 3.41Å; R180-D182 PolarHBondContact NH2-OD1 2.97Å; R180-D182 IonicContact NH2-OD2 2.95Å; R180-D182 PolarHBondContact NH2-OD2 3.11Å; D182-F207 CarbonylContact O-C 3.57Å; D182-F207 WeakPolarHBondContact O-CA 3.35Å; D182-F207 WeakPolarHBondContact O-CB 3.24Å; D182-Y208 PolarHBondContact N-O 2.85Å; D182-Y208 PolarHBondContact O-N 2.83Å; D182-H262 PolarHBondContact O-CE1 2.8Å; D182-H262 VanDerWaalsContact O-CE1 3.29Å
183P98.6Very high97.5Very high64 Ų6465.6 Ų65.642%0.41633%0.333SS..  trans-71.3150-176.326.1-33.2000112.4K185 L265P183-K185 PolarHBondContact O-N 3.02Å; P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.43Å
184P98.8Very high97.4Very high8 Ų865.5 Ų65.55%0.05234%0.336CS..  trans-67.6132.9179.928.1-35.4000112T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.99Å; P184-T186 HydrophobicContact CG-CG2 4.2Å; P184-T186 PolarHBondContact O-N 3.26Å; P184-A204 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.95Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 3.98Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; P184-V260 HydrophobicContact CG-CG1 3.93Å; P184-H262 HydrophobicContact CG-CB 4Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.46Å; P184-L265 HydrophobicContact CG-CG 4.25Å
185K98.8Very high97.2Very high158 Ų15872.5 Ų72.569%0.68737%0.373SS*.EExtended strand (participates in β ladder)trans-78.1115.3162.7-62.6174.2-172.9170.30107.8P183 L205P183-K185 PolarHBondContact O-N 3.02Å; K185-L205 PolarHBondContact N-O 3.01Å; K185-L205 PolarHBondContact O-N 2.62Å
186T98.8Very high97.1Very high37 Ų3774.3 Ų74.323%0.22738%0.382CS..EExtended strand (participates in β ladder)trans-114.9143-171.551.60000112.1P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.99Å; P184-T186 HydrophobicContact CG-CG2 4.2Å; P184-T186 PolarHBondContact O-N 3.26Å; T186-W203 WeakPolarHBondContact CA-O 3.39Å; T186-A204 HydrophobicContact CG2-CB 4.33Å; T186-V260 HydrophobicContact CG2-CB 4.35Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 3.98Å; T186-L269 HydrophobicContact CG2-CD1 4.37Å
187H98.6Very high97.2Very high78 Ų7871.2 Ų71.236%0.36137%0.368SS..EExtended strand (participates in β ladder)trans-159.2160.3172.463-77.2000110.1W203H187-W203 AromaticContact CD2-CD1 4Å; H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.42Å; H187-W203 AromaticContact CE1-CD1 3.99Å; H187-W203 AromaticContact CE1-CG 3.72Å; H187-W203 PolarHBondContact N-O 3.04Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.71Å; H187-W203 PolarHBondContact O-N 3.29Å
188V98.8Very high97.3Very high22 Ų2269.1 Ų69.113%0.13336%0.356CS..EExtended strand (participates in β ladder)trans-111.9131175.5-179.30000109L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.41Å; V188-L200 HydrophobicContact CG1-CD2 4.44Å; V188-R201 CarbonylContact C-O 3.59Å; V188-R201 WeakPolarHBondContact CA-O 3.49Å; V188-C202 HydrophobicContact CG2-CB 4.5Å; V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; V188-L271 HydrophobicContact CG2-CB 3.87Å; V188-W273 HydrophobicContact CG1-CB 3.93Å
189T98.5Very high97.4Very high33 Ų3370 Ų7020%0.20236%0.361CS..EExtended strand (participates in β ladder)trans-107.6148.4171.365.10000110.5H191 L200 R201 W203T189-H191 PolarHBondContact OG1-NE2 2.95Å; T189-L200 WeakPolarHBondContact O-CA 3.41Å; T189-R201 PolarHBondContact N-O 3.39Å; T189-R201 PolarHBondContact O-N 2.64Å; T189-W203 PolarHBondContact OG1-NE1 3.16Å
190H98.1Very high97.5Very high49 Ų4964.9 Ų64.923%0.22734%0.337CS..EExtended strand (participates in β ladder)trans-119.3128.3179.9171.3-93.4000109.7A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.48Å; H190-T199 WeakPolarHBondContact CA-O 3.28Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; H190-E253 IonicContact NE2-OE1 3.95Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.99Å; H190-W273 HydrophobicContact CB-CZ2 3.97Å; H190-W273 VanDerWaalsContact CB-NE1 3.31Å; H190-W273 AromaticContact CG-CE2 3.73Å; H190-W273 AromaticContact CG-CZ2 3.79Å; H190-W273 AromaticContact ND1-CZ2 3.86Å
191H97.3Very high97.6Very high79 Ų7962 Ų6237%0.36633%0.326SS..EExtended strand (participates in β ladder)trans-131.4104.2-178.3-56.5-74.1000109.9T189 I193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 2.95Å; H191-I193 PolarHBondContact O-N 3.21Å; H191-A198 CarbonylContact O-C 3.55Å; H191-A198 WeakPolarHBondContact O-CA 3.39Å; H191-T199 PolarHBondContact N-O 2.87Å; H191-T199 PolarHBondContact O-N 3.38Å; H191-R201 PolarHBondContact NE2-NH1 2.91Å
192P96.5Very high97.6Very high98 Ų9860.5 Ų60.564%0.63631%0.314SS*.EExtended strand (participates in β ladder)trans-57131.7173.3-22.732.5000111.1
193I95.5Very high97.6Very high98 Ų9861.2 Ų61.250%0.50331%0.314SS..  trans-102.4-43174.6-59.5163.6000109.6H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.21Å; I193-E197 PolarHBondContact N-O 3.2Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.35Å; I193-V247 HydrophobicContact CD1-CG1 4.01Å; I193-V247 HydrophobicContact CD1-CG2 4.01Å
194S95.6Very high97.6Very high53 Ų5358.1 Ų58.137%0.37129%0.294SS..SBendtrans-147.1-178.9177.673.30000110.4H196 E197S194-H196 PolarHBondContact O-N 3.18Å; S194-H196 PolarHBondContact OG-N 3.24Å; S194-H196 VanDerWaalsContact OG-N 3.15Å; S194-E197 PolarHBondContact N-O 3.23Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 VanDerWaalsContact O-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.23Å
195D93.2Very high97.6Very high150 Ų15060 Ų6080%0.80230%0.304SS*.SBendtrans-62-19.9172.4-65.8-22000112.6S250D195-S250 PolarHBondContact O-OG 2.95Å; D195-S250 VanDerWaalsContact O-OG 3.07Å
196H95.3Very high97.6Very high142 Ų14253.5 Ų53.566%0.65728%0.281SS*.SBendtrans-106.9-16-173.9-55.1-50000114S194 P249 S250S194-H196 PolarHBondContact O-N 3.18Å; S194-H196 PolarHBondContact OG-N 3.24Å; S194-H196 VanDerWaalsContact OG-N 3.15Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 WeakPolarHBondContact O-CA 3.41Å; H196-S250 PolarHBondContact O-N 3.3Å; H196-S250 PolarHBondContact O-OG 3.41Å
197E96.6Very high97.6Very high92 Ų9251.8 Ų51.843%0.4327%0.27SS..EExtended strand (participates in β ladder)trans-144.7147-170.6-66.3-179.5156.300112.9I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 3.2Å; S194-E197 PolarHBondContact N-O 3.23Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 VanDerWaalsContact O-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.23Å; E197-V247 HydrophobicContact CB-CG1 3.99Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.16Å; E197-S250 PolarHBondContact N-OG 2.78Å
198A97.7Very high97.6Very high1 Ų148.2 Ų48.21%0.00825%0.254CS..EExtended strand (participates in β ladder)trans-136.3155.9171.200000111.3H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.48Å; H191-A198 CarbonylContact O-C 3.55Å; H191-A198 WeakPolarHBondContact O-CA 3.39Å; A198-V247 WeakPolarHBondContact O-CA 3.44Å; A198-V248 PolarHBondContact N-O 2.8Å; A198-V248 PolarHBondContact O-N 2.99Å
199T98.5Very high97.6Very high21 Ų2148 Ų4813%0.12925%0.253CS..EExtended strand (participates in β ladder)trans-91.9125.3168.2-55.60000109.9H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.28Å; H191-T199 PolarHBondContact N-O 2.87Å; H191-T199 PolarHBondContact O-N 3.38Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.35Å; T199-A245 HydrophobicContact CG2-CB 3.84Å; T199-V246 WeakPolarHBondContact CA-O 3.4Å
200L98.8Very high97.6Very high0 Ų047.3 Ų47.30%025%0.25CS..EExtended strand (participates in β ladder)trans-95124.1161.5-62.5-176.1000109V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.41Å; V188-L200 HydrophobicContact CG1-CD2 4.44Å; T189-L200 WeakPolarHBondContact O-CA 3.41Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; L200-W216 HydrophobicContact CB-CH2 3.68Å; L200-W216 HydrophobicContact CB-CZ2 3.73Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 4.02Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.36Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.46Å; L200-V246 PolarHBondContact O-N 2.85Å; L200-V248 HydrophobicContact CD1-CG1 3.96Å; L200-V248 HydrophobicContact CD1-CG2 4.06Å; L200-V248 HydrophobicContact CG-CG1 4.1Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.35Å; L200-Y256 HydrophobicContact CD1-CG 4.47Å; L200-W273 HydrophobicContact CD2-CB 3.9Å; L200-W273 HydrophobicContact CD2-CG 4.16Å
201R98.8Very high97.6Very high54 Ų5451.9 Ų51.920%0.20427%0.272CS..EExtended strand (participates in β ladder)trans-119.3117.7176.9-176178.7-66.8117.2-0.5110.4V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.59Å; V188-R201 WeakPolarHBondContact CA-O 3.49Å; T189-R201 PolarHBondContact N-O 3.39Å; T189-R201 PolarHBondContact O-N 2.64Å; H191-R201 PolarHBondContact NE2-NH1 2.91Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A245 HydrophobicContact CB-CB 4.12Å; R201-A245 HydrophobicContact CG-CB 4.19Å
202C98.8Very high97.7Very high0 Ų048.7 Ų48.70%026%0.257CS..EExtended strand (participates in β ladder)trans-90.9122.5174.4-1730000109.8V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.5Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; C202-W243 CarbonylContact O-C 3.54Å; C202-W243 WeakPolarHBondContact O-CA 3.12Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.37Å; C202-A244 PolarHBondContact N-O 2.87Å; C202-A244 PolarHBondContact O-N 2.96Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.44Å; C202-C258 WeakPolarHBondContact SG-CB 3.33Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.17Å
203W98.8Very high97.8Very high48 Ų4846.8 Ų46.818%0.18224%0.244CC..EExtended strand (participates in β ladder)trans-104142.1-179.9-71.290.4000111.1T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.39Å; H187-W203 AromaticContact CD2-CD1 4Å; H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.42Å; H187-W203 AromaticContact CE1-CD1 3.99Å; H187-W203 AromaticContact CE1-CG 3.72Å; H187-W203 PolarHBondContact N-O 3.04Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.71Å; H187-W203 PolarHBondContact O-N 3.29Å; T189-W203 PolarHBondContact OG1-NE1 3.16Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; W203-W243 HydrophobicContact CD2-CB 3.97Å; W203-W243 HydrophobicContact CE3-CB 3.88Å; W203-W243 AromaticContact CE3-CD1 3.97Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.61Å; W203-W243 HydrophobicContact CH2-CG 4.26Å; W203-W243 HydrophobicContact CZ3-CB 4.26Å; W203-W243 AromaticContact CZ3-CD1 3.46Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.46Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å
204A98.8Very high97.9Very high0 Ų042.4 Ų42.40%022%0.222CC..EExtended strand (participates in β ladder)trans-125.6123.5162.400000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.87Å; T186-A204 HydrophobicContact CG2-CB 4.33Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.83Å; A204-F207 WeakPolarHBondContact O-CE1 3.29Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; A204-Q241 WeakPolarHBondContact O-CA 3.31Å; A204-K242 PolarHBondContact N-O 2.02Å; A204-K242 PolarHBondContact O-N 2.84Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98.1Very high48 Ų4841.8 Ų41.825%0.25122%0.216SC..EExtended strand (participates in β ladder)trans-131.4148.2-175.2-59.4176.3000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.01Å; K185-L205 PolarHBondContact O-N 2.62Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.32Å; L205-Q241 HydrophobicContact CD2-CB 3.83Å; L205-Q241 HydrophobicContact CD2-CG 3.7Å
206G98.4Very high98.3Very high21 Ų2134.8 Ų34.822%0.21618%0.178CC..EExtended strand (participates in β ladder)trans71.327167.600000113.9T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.35Å; G206-F240 PolarHBondContact N-O 3Å
207F98.8Very high98.5Very high0 Ų029.9 Ų29.90%016%0.156CC..EExtended strand (participates in β ladder)trans-98.8152-179.259.5-87.4000112.7D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.57Å; D182-F207 WeakPolarHBondContact O-CA 3.35Å; D182-F207 WeakPolarHBondContact O-CB 3.24Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.95Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.83Å; A204-F207 WeakPolarHBondContact O-CE1 3.29Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.32Å; F207-P209 WeakPolarHBondContact CD2-O 3.34Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.25Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CE1-CD1 3.82Å; F207-I212 HydrophobicContact CE2-CB 3.77Å; F207-I212 HydrophobicContact CE2-CD1 3.91Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.19Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.6Å; F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; F207-T239 CarbonylContact O-C 3.56Å; F207-T239 WeakPolarHBondContact O-CA 3.42Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.45Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 VanDerWaalsContact CE1-O 3.31Å; F207-F240 WeakPolarHBondContact CE1-O 3.32Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 3.32Å; F207-F240 PolarHBondContact O-N 3.21Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.84Å
208Y98.6Very high98.5Very high3 Ų329 Ų291%0.01215%0.149CC..BIsolated β-bridgetrans-147.4137.2171.3177.1-82.6000108.2D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.79Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.45Å; T30-Y208 PolarHBondContact OG1-OH 3.37Å; R180-Y208 WeakPolarHBondContact O-CD1 3.45Å; A181-Y208 CarbonylContact C-O 3.53Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.42Å; D182-Y208 PolarHBondContact N-O 2.85Å; D182-Y208 PolarHBondContact O-N 2.83Å; Y208-R238 HydrophobicContact CD2-CG 3.83Å; Y208-R238 HydrophobicContact CE2-CG 4.02Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.28Å; Y208-F240 HydrophobicContact CD2-CE2 4.12Å; Y208-H262 PolarHBondContact O-CE1 2.8Å
209P98.4Very high98.5Very high18 Ų1833.8 Ų33.812%0.11717%0.174CC..SBendcis-71.5179-1.230.4-37.2000112.6D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CA 3.49Å; D29-P209 WeakPolarHBondContact OD2-CB 3.5Å; F207-P209 WeakPolarHBondContact CD2-O 3.34Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.87Å; P209-H262 PolarHBondContact O-NE2 3.33Å; P209-E263 WeakPolarHBondContact CD-OE1 3.14Å; P209-E263 VanDerWaalsContact CG-CD 3.49Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 WeakPolarHBondContact CG-OE1 3.48Å
210A98.4Very high98.3Very high18 Ų1835 Ų3515%0.14919%0.191CC..SBendtrans-68.9-25.1-175.400000114D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.47Å; D29-A210 PolarHBondContact OD2-N 2.78Å; A210-I212 PolarHBondContact O-N 3.16Å; A210-T232 HydrophobicContact CB-CG2 4.3Å; A210-F240 HydrophobicContact CB-CD1 3.74Å; A210-F240 HydrophobicContact CB-CD2 3.75Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.79Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.4Very high98.3Very high145 Ų14542 Ų4268%0.67822%0.223SC*.  trans-64.2119.4179.7-173.756.8-141.600110.3P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.87Å; E211-H262 PolarHBondContact O-CD2 2.93Å
212I98.6Very high98.2Very high12 Ų1243.8 Ų43.86%0.06224%0.237CC..  trans-155.7143.5-177.9-163.2171.5000109.5P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.98Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.25Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CE1-CD1 3.82Å; F207-I212 HydrophobicContact CE2-CB 3.77Å; F207-I212 HydrophobicContact CE2-CD1 3.91Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.19Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.6Å; A210-I212 PolarHBondContact O-N 3.16Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.61Å; I212-L214 HydrophobicContact CG1-CD1 3.61Å; I212-L214 HydrophobicContact CG2-CD1 4.04Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.63Å; I212-V260 HydrophobicContact CD1-CG1 4.08Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.13Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.15Å
213T98.6Very high98.1Very high59 Ų5945.1 Ų45.136%0.36224%0.243SC..EExtended strand (participates in β ladder)trans-114.1124.3172.6-58.30000110.1T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.03Å; T213-V260 WeakPolarHBondContact O-CA 3.43Å; T213-Q261 PolarHBondContact N-O 2.89Å; T213-Q261 PolarHBondContact O-N 3.08Å
214L98.5Very high97.9Very high6 Ų648 Ų483%0.03127%0.266CS..EExtended strand (participates in β ladder)trans-119.5121.8172-84.863.3000108.2A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.61Å; I212-L214 HydrophobicContact CG1-CD1 3.61Å; I212-L214 HydrophobicContact CG2-CD1 4.04Å; L214-L229 HydrophobicContact CB-CD1 4.29Å; L214-K242 HydrophobicContact CD1-CD 4.24Å; L214-K242 HydrophobicContact CD2-CB 4.28Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L214-A244 HydrophobicContact CB-CB 4.01Å; L214-A244 HydrophobicContact CD2-CB 4.36Å; L214-H259 WeakPolarHBondContact CA-O 3.49Å; L214-V260 HydrophobicContact CD1-CG1 4.18Å; L214-V260 HydrophobicContact CG-CG2 4.37Å
215T98.5Very high97.7Very high40 Ų4057.2 Ų57.225%0.24531%0.309CS..EExtended strand (participates in β ladder)trans-132.5147.517656.50000111.3T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.03Å; T215-C258 CarbonylContact O-C 3.56Å; T215-C258 WeakPolarHBondContact O-CA 3.49Å; T215-H259 PolarHBondContact N-O 3.15Å; T215-H259 PolarHBondContact O-N 3.29Å
216W98.7Very high97.5Very high2 Ų260.2 Ų60.21%0.00833%0.326CS..EExtended strand (participates in β ladder)trans-101.8137.1168.1-82.7105000109.9V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; L200-W216 HydrophobicContact CB-CH2 3.68Å; L200-W216 HydrophobicContact CB-CZ2 3.73Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 4.02Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; W216-Q223 HydrophobicContact CB-CB 4.36Å; W216-Q223 PolarHBondContact O-N 2.99Å; W216-A244 PolarHBondContact NE1-O 3.21Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.34Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.09Å; W216-V246 HydrophobicContact CG-CB 4.38Å; W216-V246 HydrophobicContact CG-CG1 3.68Å; W216-V246 HydrophobicContact CG-CG2 3.77Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; W216-T257 WeakPolarHBondContact CA-O 3.43Å; W216-C258 HydrophobicContact CD2-CB 4.17Å; W216-C258 HydrophobicContact CE3-CB 4.13Å; W216-C258 HydrophobicContact CH2-CB 4Å; W216-C258 HydrophobicContact CZ2-CB 4.05Å; W216-C258 HydrophobicContact CZ3-CB 4.04Å
217Q98.6Very high97.5Very high39 Ų3960.4 Ų60.418%0.18232%0.323CS..EExtended strand (participates in β ladder)trans-119.1144.3170.8-69.8-174.2-10.400110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.46Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.49Å; Q217-D222 PolarHBondContact NE2-OD1 3.47Å; Q217-Y256 CarbonylContact O-C 3.55Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.42Å; Q217-T257 PolarHBondContact N-O 2.78Å; Q217-T257 PolarHBondContact O-N 2.97Å; Q217-H259 PolarHBondContact OE1-CE1 3.08Å; Q217-H259 PolarHBondContact OE1-NE2 3.37Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.15Å
218R98.2Very high97.4Very high75 Ų7565.9 Ų65.928%0.28335%0.348SS..EExtended strand (participates in β ladder)trans-115.9119.6167.8-176.2-171.8-175.2179.51108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.37Å; R218-E221 PolarHBondContact N-O 3.24Å; R218-E221 PolarHBondContact O-N 3.13Å; R218-Q223 HydrophobicContact CB-CG 3.98Å; R218-E252 IonicContact CZ-OE2 3.31Å; R218-E252 IonicContact NE-OE2 3.7Å; R218-E252 IonicContact NH2-OE1 3.68Å; R218-E252 IonicContact NH2-OE2 2.63Å; R218-E252 PolarHBondContact NH2-OE2 3.15Å; R218-R255 WeakPolarHBondContact CA-O 3.47Å; R218-R255 HydrophobicContact CG-CB 4.44Å; R218-Y256 HydrophobicContact CB-CD1 4.09Å; R218-Y256 HydrophobicContact CB-CE1 3.85Å; R218-Y256 WeakPolarHBondContact CD-OH 3.38Å; R218-Y256 HydrophobicContact CG-CD1 4.46Å; R218-Y256 HydrophobicContact CG-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CE2 4.06Å
219D97Very high97.4Very high100 Ų10070.1 Ų70.154%0.53537%0.37SS..THydrogen-bonded Turntrans51.228.5-175-52.6-49.3000114.1R255D219-R255 PolarHBondContact N-O 2.95Å; D219-R255 WeakPolarHBondContact OD1-CB 3.3Å; D219-R255 IonicContact OD1-NE 3.67Å; D219-R255 PolarHBondContact OD1-NE 3.32Å; D219-R255 IonicContact OD2-CZ 2.74Å; D219-R255 IonicContact OD2-NE 3.71Å; D219-R255 PolarHBondContact OD2-NE 3.08Å; D219-R255 IonicContact OD2-NH2 3.84Å; D219-R255 PolarHBondContact OD2-NH2 2.86Å
220G94.3Very high97.4Very high47 Ų4770.8 Ų70.849%0.48537%0.374SS..THydrogen-bonded Turntrans91.3-1.5-177.800000115.6R218R218-G220 PolarHBondContact O-N 3.37Å
221E97.5Very high97.4Very high146 Ų14678.2 Ų78.268%0.68241%0.406SS*.EExtended strand (participates in β ladder)trans-99.3129177.5-62.9-171.2170.800112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.46Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; R218-E221 PolarHBondContact N-O 3.24Å; R218-E221 PolarHBondContact O-N 3.13Å; E221-Q223 PolarHBondContact O-N 2.71Å; E221-Q223 PolarHBondContact O-NE2 2.68Å
222D97.3Very high97.4Very high92 Ų9273.6 Ų73.649%0.49239%0.388SS..EExtended strand (participates in β ladder)trans-62.2132.6-178.9-71.9-18.9000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.49Å; Q217-D222 PolarHBondContact NE2-OD1 3.47Å
223Q97.2Very high97.4Very high29 Ų2977.9 Ų77.914%0.13640%0.403CS..  trans-101.741.1-177.4-57.8-61-73.500112W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.36Å; W216-Q223 PolarHBondContact O-N 2.99Å; R218-Q223 HydrophobicContact CB-CG 3.98Å; E221-Q223 PolarHBondContact O-N 2.71Å; E221-Q223 PolarHBondContact O-NE2 2.68Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.62Å; Q223-D226 PolarHBondContact O-N 2.92Å; Q223-D226 VanDerWaalsContact O-N 3.17Å; Q223-T227 WeakPolarHBondContact O-CB 3.46Å; Q223-T227 PolarHBondContact O-N 3.24Å; Q223-T227 PolarHBondContact O-OG1 3.48Å; Q223-V246 HydrophobicContact CB-CG1 4.37Å; Q223-Y256 HydrophobicContact CG-CE1 4.45Å
224T94.6Very high97.4Very high109 Ų10979.9 Ų79.967%0.66942%0.417SS*.THydrogen-bonded Turntrans-58.6-36.4-169.9-49.90000113.8
225Q95.2Very high97.3Very high192 Ų19281.3 Ų81.390%0.89743%0.43SS*.THydrogen-bonded Turntrans-76-30-179.2-66.3-173.5-3.100112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.62Å
226D94.2Very high97.2Very high112 Ų11283.1 Ų83.160%0.59946%0.456SS*.THydrogen-bonded Turntrans-96.7-1.4-176.5-55.3-59.5000112.6Q223Q223-D226 PolarHBondContact O-N 2.92Å; Q223-D226 VanDerWaalsContact O-N 3.17Å
227T97.6Very high97.1Very high25 Ų2588.1 Ų88.115%0.15348%0.483CS..  trans-91.4119.7179.6-62.10000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.46Å; Q223-T227 PolarHBondContact O-N 3.24Å; Q223-T227 PolarHBondContact O-OG1 3.48Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 3Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; T227-A245 CarbonylContact C-O 3.59Å; T227-A245 WeakPolarHBondContact CA-O 3.31Å; T227-V246 HydrophobicContact CG2-CG1 4.5Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.38Å
228E98.2Very high97Very high115 Ų11589.1 Ų89.154%0.53749%0.485SS..EExtended strand (participates in β ladder)trans-76.1111.9162.6-172.7-174.9-172.600108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.82Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.37Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.43Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.29Å; E228-A245 HydrophobicContact CB-CB 4.49Å; E228-A245 PolarHBondContact N-O 3.43Å; E228-A245 PolarHBondContact O-N 3Å
229L98.1Very high97Very high91 Ų9186.3 Ų86.348%0.47648%0.477SS..EExtended strand (participates in β ladder)trans-118.6118.2-179-172.768.5000110.1L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.29Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 3Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V98Very high97.1Very high33 Ų3382.9 Ų82.920%0.246%0.457CS..PPolyproline II helixtrans-82.1153.8175.9-65.20000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.45Å; V230-K242 WeakPolarHBondContact O-CE 3.02Å; V230-K242 PolarHBondContact O-NZ 2.9Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.31Å; V230-W243 PolarHBondContact N-O 2.97Å
231E98Very high97.3Very high174 Ų17483.2 Ų83.281%0.81345%0.446SS*.PPolyproline II helixtrans-55.9146.5166.7-68.8-174.2174.700111.1R233E231-R233 PolarHBondContact O-N 2.82Å
232T98.6Very high97.3Very high48 Ų4877.2 Ų77.229%0.29442%0.418SS..PPolyproline II helixtrans-67.5129.4173.3-57.20000108.3F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; A210-T232 HydrophobicContact CB-CG2 4.3Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 2.93Å; T232-K242 PolarHBondContact OG1-NZ 3.41Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
233R98.4Very high97.4Very high102 Ų10274 Ų7439%0.38540%0.399SS..EExtended strand (participates in β ladder)trans-124.4145.2-173.565.5-173.1-177.7-158.42.8112.1E231 F240 Q241E231-R233 PolarHBondContact O-N 2.82Å; R233-F240 CarbonylContact O-C 3.56Å; R233-F240 WeakPolarHBondContact O-CA 3.36Å; R233-Q241 HydrophobicContact CG-CB 4.1Å; R233-Q241 PolarHBondContact N-O 3.5Å; R233-Q241 PolarHBondContact O-N 2.82Å
234P98.3Very high97.5Very high100 Ų10072.6 Ų72.665%0.64939%0.392SS*.EExtended strand (participates in β ladder)trans-71.8142.2177.530-34.7000111.1F240P234-F240 HydrophobicContact CB-CE1 4.32Å
235A97.8Very high97.7Very high37 Ų3767.6 Ų67.631%0.30636%0.362SS..  trans-86-16.4173.700000113.1D237 T239 Q241A235-D237 WeakPolarHBondContact CB-OD1 3.44Å; A235-T239 WeakPolarHBondContact CB-O 3.23Å; A235-T239 WeakPolarHBondContact CB-OG1 3.19Å; A235-T239 PolarHBondContact N-O 3.12Å; A235-Q241 HydrophobicContact CB-CG 4.14Å
236G96.1Very high97.8Very high78 Ų7858.6 Ų58.680%0.80432%0.32SS*.SBendtrans93.4-4.1-17800000114.8
237D96.2Very high98Very high107 Ų10756.9 Ų56.957%0.57231%0.313SS*.SBendtrans-11730.5-179.765.2-1.9000112.1A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.44Å; D237-T239 PolarHBondContact O-N 2.9Å; D237-T239 WeakPolarHBondContact OD1-CB 3.46Å; D237-T239 PolarHBondContact OD1-N 2.82Å; D237-T239 VanDerWaalsContact OD1-N 3.09Å; D237-T239 PolarHBondContact OD1-OG1 2.82Å
238R95.9Very high98Very high59 Ų5955.7 Ų55.722%0.22331%0.306CS..SBendtrans75.6-21.4-169.4-174.6-177.7173-133.3-12.8115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3Å; T177-R238 VanDerWaalsContact CA-NH1 3.33Å; T177-R238 VanDerWaalsContact CB-NH1 3.26Å; T177-R238 PolarHBondContact O-NH1 2.71Å; T177-R238 PolarHBondContact O-NH2 2.88Å; Y208-R238 HydrophobicContact CD2-CG 3.83Å; Y208-R238 HydrophobicContact CE2-CG 4.02Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.28Å
239T98.4Very high98Very high17 Ų1752.3 Ų52.310%0.10429%0.294CS..  trans-85.7169.7-178.275.10000113G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.35Å; F207-T239 CarbonylContact O-C 3.56Å; F207-T239 WeakPolarHBondContact O-CA 3.42Å; A235-T239 WeakPolarHBondContact CB-O 3.23Å; A235-T239 WeakPolarHBondContact CB-OG1 3.19Å; A235-T239 PolarHBondContact N-O 3.12Å; D237-T239 PolarHBondContact O-N 2.9Å; D237-T239 WeakPolarHBondContact OD1-CB 3.46Å; D237-T239 PolarHBondContact OD1-N 2.82Å; D237-T239 VanDerWaalsContact OD1-N 3.09Å; D237-T239 PolarHBondContact OD1-OG1 2.82Å
240F98.8Very high97.9Very high28 Ų2850.8 Ų50.812%0.12329%0.291CS..EExtended strand (participates in β ladder)trans-120.1163.8-179.5-65-88.4000112.1D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.79Å; G206-F240 PolarHBondContact N-O 3Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.45Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 VanDerWaalsContact CE1-O 3.31Å; F207-F240 WeakPolarHBondContact CE1-O 3.32Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 3.32Å; F207-F240 PolarHBondContact O-N 3.21Å; Y208-F240 HydrophobicContact CD2-CE2 4.12Å; A210-F240 HydrophobicContact CB-CD1 3.74Å; A210-F240 HydrophobicContact CB-CD2 3.75Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.79Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 CarbonylContact O-C 3.56Å; R233-F240 WeakPolarHBondContact O-CA 3.36Å; P234-F240 HydrophobicContact CB-CE1 4.32Å
241Q98.7Very high97.8Very high53 Ų5352.4 Ų52.425%0.24831%0.314CS..EExtended strand (participates in β ladder)trans-137.2145.6176.6-53.3179.613.900109.9A204 L205 R233 A235A204-Q241 WeakPolarHBondContact O-CA 3.31Å; L205-Q241 HydrophobicContact CD2-CB 3.83Å; L205-Q241 HydrophobicContact CD2-CG 3.7Å; R233-Q241 HydrophobicContact CG-CB 4.1Å; R233-Q241 PolarHBondContact N-O 3.5Å; R233-Q241 PolarHBondContact O-N 2.82Å; A235-Q241 HydrophobicContact CB-CG 4.14Å
242K98.8Very high97.8Very high21 Ų2146.7 Ų46.79%0.09129%0.287CS..EExtended strand (participates in β ladder)trans-151.9153.9173.1-161.2-177.6-171.768.60109.3A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 2.02Å; A204-K242 PolarHBondContact O-N 2.84Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.63Å; L214-K242 HydrophobicContact CD1-CD 4.24Å; L214-K242 HydrophobicContact CD2-CB 4.28Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; V230-K242 HydrophobicContact CG2-CG 4.45Å; V230-K242 WeakPolarHBondContact O-CE 3.02Å; V230-K242 PolarHBondContact O-NZ 2.9Å; T232-K242 WeakPolarHBondContact OG1-CD 2.93Å; T232-K242 PolarHBondContact OG1-NZ 3.41Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
243W98.7Very high97.7Very high24 Ų2445.4 Ų45.49%0.09128%0.278CS..EExtended strand (participates in β ladder)trans-142.2155.3167.560.4-99.3000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.54Å; C202-W243 WeakPolarHBondContact O-CA 3.12Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.37Å; W203-W243 HydrophobicContact CD2-CB 3.97Å; W203-W243 HydrophobicContact CE3-CB 3.88Å; W203-W243 AromaticContact CE3-CD1 3.97Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.61Å; W203-W243 HydrophobicContact CH2-CG 4.26Å; W203-W243 HydrophobicContact CZ3-CB 4.26Å; W203-W243 AromaticContact CZ3-CD1 3.46Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.46Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å; E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.82Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.37Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.43Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.31Å; V230-W243 PolarHBondContact N-O 2.97Å; W243-A245 HydrophobicContact CE3-CB 3.88Å; W243-A245 HydrophobicContact CZ3-CB 3.6Å
244A98.7Very high97.7Very high0 Ų045.8 Ų45.80%028%0.284CS..EExtended strand (participates in β ladder)trans-128132.9173.600000108.3C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.87Å; C202-A244 PolarHBondContact O-N 2.96Å; L214-A244 HydrophobicContact CB-CB 4.01Å; L214-A244 HydrophobicContact CD2-CB 4.36Å; W216-A244 PolarHBondContact NE1-O 3.21Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.29Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.6Very high97.7Very high3 Ų345.6 Ų45.63%0.02527%0.271CS..EExtended strand (participates in β ladder)trans-128146.4-179.600000112.2T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.84Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.36Å; R201-A245 HydrophobicContact CB-CB 4.12Å; R201-A245 HydrophobicContact CG-CB 4.19Å; T227-A245 CarbonylContact C-O 3.59Å; T227-A245 WeakPolarHBondContact CA-O 3.31Å; E228-A245 HydrophobicContact CB-CB 4.49Å; E228-A245 PolarHBondContact N-O 3.43Å; E228-A245 PolarHBondContact O-N 3Å; W243-A245 HydrophobicContact CE3-CB 3.88Å; W243-A245 HydrophobicContact CZ3-CB 3.6Å
246V98.5Very high97.7Very high4 Ų444.2 Ų44.22%0.02426%0.258CS..EExtended strand (participates in β ladder)trans-131.7145.2173.3-72.80000109.1T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.4Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.46Å; L200-V246 PolarHBondContact O-N 2.85Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.34Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.09Å; W216-V246 HydrophobicContact CG-CB 4.38Å; W216-V246 HydrophobicContact CG-CG1 3.68Å; W216-V246 HydrophobicContact CG-CG2 3.77Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; Q223-V246 HydrophobicContact CB-CG1 4.37Å; T227-V246 HydrophobicContact CG2-CG1 4.5Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.38Å; V246-V248 HydrophobicContact CB-CG1 4.42Å; V246-V248 HydrophobicContact CG2-CG1 3.79Å; V246-Y256 HydrophobicContact CG2-CD1 4Å; V246-Y256 HydrophobicContact CG2-CE1 4.37Å
247V98.3Very high97.8Very high75 Ų7540.9 Ų40.946%0.45522%0.221SC..EExtended strand (participates in β ladder)trans-86.9128.6168-179.50000107.7I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 4.01Å; I193-V247 HydrophobicContact CD1-CG2 4.01Å; E197-V247 HydrophobicContact CB-CG1 3.99Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; A198-V247 WeakPolarHBondContact O-CA 3.44Å
248V97.8Very high97.9Very high0 Ų035.8 Ų35.80%019%0.194CC..EExtended strand (participates in β ladder)trans-126.5146.3-175.8-51.70000110.3E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.16Å; A198-V248 PolarHBondContact N-O 2.8Å; A198-V248 PolarHBondContact O-N 2.99Å; L200-V248 HydrophobicContact CD1-CG1 3.96Å; L200-V248 HydrophobicContact CD1-CG2 4.06Å; L200-V248 HydrophobicContact CG-CG1 4.1Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; V246-V248 HydrophobicContact CB-CG1 4.42Å; V246-V248 HydrophobicContact CG2-CG1 3.79Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; V248-Y256 HydrophobicContact CB-CD2 4.05Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å
249P97.8Very high98.1Very high45 Ų4534.7 Ų34.729%0.29219%0.192SC..EExtended strand (participates in β ladder)trans-63.8140.2170.5-19.832.2000111.5H196 G251 E252H196-P249 CarbonylContact O-C 3.56Å; H196-P249 WeakPolarHBondContact O-CA 3.41Å; P249-G251 PolarHBondContact O-N 3.43Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.44Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 3.09Å
250S95.9Very high98.1Very high58 Ų5833.9 Ų33.941%0.40619%0.187SC..THydrogen-bonded Turntrans-55.4127.4174.9-61.60000110.8D195 H196 E197D195-S250 PolarHBondContact O-OG 2.95Å; D195-S250 VanDerWaalsContact O-OG 3.07Å; H196-S250 PolarHBondContact O-N 3.3Å; H196-S250 PolarHBondContact O-OG 3.41Å; E197-S250 PolarHBondContact N-OG 2.78Å
251G95.6Very high98.1Very high67 Ų6737.6 Ų37.669%0.69121%0.205SC*.THydrogen-bonded Turntrans89-4.7-178.300000115.1P249 E253P249-G251 PolarHBondContact O-N 3.43Å; G251-E253 WeakPolarHBondContact CA-OE2 3.32Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.03Å; G251-E253 PolarHBondContact N-OE2 2.93Å
252E97.6Very high98.1Very high54 Ų5435.9 Ų35.925%0.25220%0.196SC..  trans-100.34.8175.6-66.2-161-164.800113.7R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.31Å; R218-E252 IonicContact NE-OE2 3.7Å; R218-E252 IonicContact NH2-OE1 3.68Å; R218-E252 IonicContact NH2-OE2 2.63Å; R218-E252 PolarHBondContact NH2-OE2 3.15Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.44Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 3.09Å; E252-Q254 PolarHBondContact O-N 3.31Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; E252-R255 VanDerWaalsContact CD-NH1 3.26Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.38Å; E252-R255 PolarHBondContact O-N 3.04Å; E252-R255 IonicContact OE1-NH1 3.17Å; E252-R255 PolarHBondContact OE1-NH1 2.9Å; E252-R255 IonicContact OE2-CZ 3.52Å; E252-R255 IonicContact OE2-NE 3.88Å; E252-R255 IonicContact OE2-NH1 3.24Å; E252-R255 PolarHBondContact OE2-NH1 2.86Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å
253E97.5Very high98Very high22 Ų2241.2 Ų41.210%0.10322%0.221CC..G310 helixtrans-57.7-34.9-169.2-5781.6-179.500112.8H190 L200 V248 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.95Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.35Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; G251-E253 WeakPolarHBondContact CA-OE2 3.32Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.03Å; G251-E253 PolarHBondContact N-OE2 2.93Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.82Å; E253-Y256 PolarHBondContact O-N 3.35Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.63Å; E253-W273 HydrophobicContact CB-CZ3 4.14Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.86Å
254Q97.5Very high98Very high110 Ų11041 Ų4151%0.51423%0.227SC..G310 helixtrans-71.8-16-179-64-58.1-46.100114.2E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3.31Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; Q254-Y256 PolarHBondContact O-N 3.45Å; Q254-R272 PolarHBondContact O-NE 2.97Å; Q254-R272 VanDerWaalsContact O-NE 3.08Å; Q254-W273 PolarHBondContact NE2-O 3.09Å
255R98Very high98Very high95 Ų9542.4 Ų42.436%0.35823%0.234SC..G310 helixtrans-73.5-17.8172.1-63.6174.667.2-179.95.5112.1R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.47Å; R218-R255 HydrophobicContact CG-CB 4.44Å; D219-R255 PolarHBondContact N-O 2.95Å; D219-R255 WeakPolarHBondContact OD1-CB 3.3Å; D219-R255 IonicContact OD1-NE 3.67Å; D219-R255 PolarHBondContact OD1-NE 3.32Å; D219-R255 IonicContact OD2-CZ 2.74Å; D219-R255 IonicContact OD2-NE 3.71Å; D219-R255 PolarHBondContact OD2-NE 3.08Å; D219-R255 IonicContact OD2-NH2 3.84Å; D219-R255 PolarHBondContact OD2-NH2 2.86Å; E252-R255 VanDerWaalsContact CD-NH1 3.26Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.38Å; E252-R255 PolarHBondContact O-N 3.04Å; E252-R255 IonicContact OE1-NH1 3.17Å; E252-R255 PolarHBondContact OE1-NH1 2.9Å; E252-R255 IonicContact OE2-CZ 3.52Å; E252-R255 IonicContact OE2-NE 3.88Å; E252-R255 IonicContact OE2-NH1 3.24Å; E252-R255 PolarHBondContact OE2-NH1 2.86Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.82Å
256Y98.5Very high97.9Very high9 Ų948.6 Ų48.64%0.03527%0.274CS..EExtended strand (participates in β ladder)trans-97.6131.2-176.8-69-99.5000111.4L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.47Å; Q217-Y256 CarbonylContact O-C 3.55Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.42Å; R218-Y256 HydrophobicContact CB-CD1 4.09Å; R218-Y256 HydrophobicContact CB-CE1 3.85Å; R218-Y256 WeakPolarHBondContact CD-OH 3.38Å; R218-Y256 HydrophobicContact CG-CD1 4.46Å; R218-Y256 HydrophobicContact CG-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CE2 4.06Å; Q223-Y256 HydrophobicContact CG-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4Å; V246-Y256 HydrophobicContact CG2-CE1 4.37Å; V248-Y256 HydrophobicContact CB-CD2 4.05Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å; E253-Y256 PolarHBondContact O-N 3.35Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 3.45Å
257T98.6Very high97.9Very high7 Ų755.6 Ų55.64%0.04331%0.305CS..EExtended strand (participates in β ladder)trans-125.2132.4174.544.50000111.1W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.43Å; Q217-T257 PolarHBondContact N-O 2.78Å; Q217-T257 PolarHBondContact O-N 2.97Å; T257-H259 PolarHBondContact O-CD2 3.23Å; T257-H259 PolarHBondContact OG1-NE2 3.44Å; T257-T270 HydrophobicContact CG2-CG2 3.81Å; T257-L271 CarbonylContact C-O 3.57Å; T257-L271 VanDerWaalsContact CA-O 3.31Å; T257-L271 WeakPolarHBondContact CA-O 3.44Å; T257-R272 HydrophobicContact CG2-CG 3.62Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.28Å
258C98.7Very high97.9Very high0 Ų055.8 Ų55.80%031%0.307CS..EExtended strand (participates in β ladder)trans-89.5131.71681760000109.9C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.44Å; C202-C258 WeakPolarHBondContact SG-CB 3.33Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.17Å; T215-C258 CarbonylContact O-C 3.56Å; T215-C258 WeakPolarHBondContact O-CA 3.49Å; W216-C258 HydrophobicContact CD2-CB 4.17Å; W216-C258 HydrophobicContact CE3-CB 4.13Å; W216-C258 HydrophobicContact CH2-CB 4Å; W216-C258 HydrophobicContact CZ2-CB 4.05Å; W216-C258 HydrophobicContact CZ3-CB 4.04Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.26Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.84Å; C258-L271 PolarHBondContact O-N 2.6Å
259H98.6Very high97.9Very high37 Ų3758.2 Ų58.217%0.17132%0.32CS..EExtended strand (participates in β ladder)trans-111.4131.1176.3-64.7-108000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.49Å; T215-H259 PolarHBondContact N-O 3.15Å; T215-H259 PolarHBondContact O-N 3.29Å; Q217-H259 PolarHBondContact OE1-CE1 3.08Å; Q217-H259 PolarHBondContact OE1-NE2 3.37Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.15Å; T257-H259 PolarHBondContact O-CD2 3.23Å; T257-H259 PolarHBondContact OG1-NE2 3.44Å; H259-L269 WeakPolarHBondContact CA-O 3.2Å; H259-T270 PolarHBondContact ND1-OG1 3.29Å
260V98.8Very high97.9Very high0 Ų059.9 Ų59.90%033%0.329CS..EExtended strand (participates in β ladder)trans-125124-178.1-173.50000109.9P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.93Å; T186-V260 HydrophobicContact CG2-CB 4.35Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 3.98Å; I212-V260 HydrophobicContact CD1-CG1 4.08Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 3.43Å; L214-V260 HydrophobicContact CD1-CG1 4.18Å; L214-V260 HydrophobicContact CG-CG2 4.37Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; V260-P268 WeakPolarHBondContact O-CA 3.39Å; V260-L269 HydrophobicContact CB-CB 4.36Å; V260-L269 PolarHBondContact N-O 3.07Å; V260-L269 PolarHBondContact O-N 2.87Å; V260-L271 HydrophobicContact CG2-CD1 3.8Å
261Q98.7Very high98Very high106 Ų10658.6 Ų58.650%0.49532%0.318SS..EExtended strand (participates in β ladder)trans-119.8131.3173.5-54.2-176.51300109.8I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.13Å; T213-Q261 PolarHBondContact N-O 2.89Å; T213-Q261 PolarHBondContact O-N 3.08Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
262H98.7Very high98.1Very high16 Ų1661.9 Ų61.97%0.07431%0.31CS..  trans-156.8147.2179.8-175.8-95.2000108.7D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.8Å; D182-H262 VanDerWaalsContact O-CE1 3.29Å; P184-H262 HydrophobicContact CG-CB 4Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.84Å; Y208-H262 PolarHBondContact O-CE1 2.8Å; P209-H262 PolarHBondContact O-NE2 3.33Å; E211-H262 PolarHBondContact O-CD2 2.93Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.15Å; H262-G264 PolarHBondContact ND1-N 2.92Å; H262-G264 PolarHBondContact O-N 3.38Å; H262-L265 HydrophobicContact CB-CD1 3.96Å; H262-L265 HydrophobicContact CB-CG 4.14Å; H262-L265 WeakPolarHBondContact O-CB 3.44Å; H262-L265 PolarHBondContact O-N 3.06Å
263E97.7Very high97.9Very high133 Ų13366.3 Ų66.362%0.62132%0.324SS*.THydrogen-bonded Turntrans-65.1-24.8-17763159.9-152.500114.2A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.92Å; A181-E263 WeakPolarHBondContact CB-OE1 3.1Å; P209-E263 WeakPolarHBondContact CD-OE1 3.14Å; P209-E263 VanDerWaalsContact CG-CD 3.49Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 WeakPolarHBondContact CG-OE1 3.48Å; E263-L265 PolarHBondContact O-N 2.89Å
264G97.6Very high98Very high21 Ų2168.5 Ų68.522%0.21634%0.335CS..THydrogen-bonded Turntrans-74.7-10174.800000113.4H262H262-G264 PolarHBondContact ND1-N 2.92Å; H262-G264 PolarHBondContact O-N 3.38Å
265L98.4Very high98Very high28 Ų2866.3 Ų66.315%0.14733%0.325CS..  trans-93.4126.7177.5-64.8170.9000110.5P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.43Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.46Å; P184-L265 HydrophobicContact CG-CG 4.25Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; H262-L265 HydrophobicContact CB-CD1 3.96Å; H262-L265 HydrophobicContact CB-CG 4.14Å; H262-L265 WeakPolarHBondContact O-CB 3.44Å; H262-L265 PolarHBondContact O-N 3.06Å; E263-L265 PolarHBondContact O-N 2.89Å; L265-K267 WeakPolarHBondContact CB-O 3.36Å; L265-K267 PolarHBondContact O-N 3.49Å; L265-L269 HydrophobicContact CD1-CD1 4.08Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.04Å
266P97.6Very high98Very high133 Ų13364.7 Ų64.786%0.86432%0.324SS*.SBendtrans-67.4-21.2176.627.7-34.9000112.9
267K97.6Very high97.9Very high152 Ų15268 Ų6866%0.66134%0.341SS*.SBendtrans-150.8151.3172.960179.7179.5177.90109.4L265L265-K267 WeakPolarHBondContact CB-O 3.36Å; L265-K267 PolarHBondContact O-N 3.49Å
268P98.1Very high97.9Very high79 Ų7971.8 Ų71.851%0.51336%0.359SS..  trans-53144.7172.3-26.935.8000112.1V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.39Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
269L98.5Very high97.9Very high51 Ų5176.6 Ų76.627%0.26738%0.383SS..EExtended strand (participates in β ladder)trans-95.6145.3174.1-60.3179000110.2T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.37Å; H259-L269 WeakPolarHBondContact CA-O 3.2Å; V260-L269 HydrophobicContact CB-CB 4.36Å; V260-L269 PolarHBondContact N-O 3.07Å; V260-L269 PolarHBondContact O-N 2.87Å; L265-L269 HydrophobicContact CD1-CD1 4.08Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.04Å; L269-L271 HydrophobicContact CB-CD1 4.04Å
270T98.5Very high97.8Very high79 Ų7979.4 Ų79.449%0.48540%0.398SS..EExtended strand (participates in β ladder)trans-123.8119.8170.7-58.10000108T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.81Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.26Å; H259-T270 PolarHBondContact ND1-OG1 3.29Å
271L98.1Very high97.7Very high31 Ų3185.5 Ų85.516%0.16243%0.429CS..EExtended strand (participates in β ladder)trans-117148-177.5-58100.8000110.7V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.87Å; T257-L271 CarbonylContact C-O 3.57Å; T257-L271 VanDerWaalsContact CA-O 3.31Å; T257-L271 WeakPolarHBondContact CA-O 3.44Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.84Å; C258-L271 PolarHBondContact O-N 2.6Å; V260-L271 HydrophobicContact CG2-CD1 3.8Å; L269-L271 HydrophobicContact CB-CD1 4.04Å
272R97.1Very high97.6Very high137 Ų13783.8 Ų83.852%0.51742%0.423SS..  trans-124.8165.3165.9-67.4-170.8170.685.12.3108.5Q254 T257Q254-R272 PolarHBondContact O-NE 2.97Å; Q254-R272 VanDerWaalsContact O-NE 3.08Å; T257-R272 HydrophobicContact CG2-CG 3.62Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.28Å
273W93.8Very high97.5Very high146 Ų14690 Ų9055%0.55346%0.455SS*.  trans-71.10166.1175.355.3000111V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.93Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.99Å; H190-W273 HydrophobicContact CB-CZ2 3.97Å; H190-W273 VanDerWaalsContact CB-NE1 3.31Å; H190-W273 AromaticContact CG-CE2 3.73Å; H190-W273 AromaticContact CG-CZ2 3.79Å; H190-W273 AromaticContact ND1-CZ2 3.86Å; L200-W273 HydrophobicContact CD2-CB 3.9Å; L200-W273 HydrophobicContact CD2-CG 4.16Å; E253-W273 HydrophobicContact CB-CE3 3.63Å; E253-W273 HydrophobicContact CB-CZ3 4.14Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.86Å; Q254-W273 PolarHBondContact NE2-O 3.09Å

Retrieved 273 of 273 residues in 101.3 ms (Link to these results)

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