A0A077YIJ7_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A077YIJ7, Species HUMAN (Homo sapiens, Human), Gene HLA-A, 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
1S94.6Very high98.3Very high101 Ų10138.2 Ų38.271%0.70621%0.21SC*.  0163039.60000107.5V102S1-V102 WeakPolarHBondContact CA-O 3.42Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.31Å
2H98.1Very high98.3Very high43 Ų4336.4 Ų36.420%0.19920%0.203CC..EExtended strand (participates in β ladder)trans-138159.3-179.2-64.8-76.4000111.2D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.22Å; H2-D28 IonicContact CE1-OD2 2.79Å; H2-D28 IonicContact CG-OD2 3.21Å; H2-D28 IonicContact ND1-OD1 2.77Å; H2-D28 IonicContact ND1-OD2 3.43Å; H2-D28 PolarHBondContact ND1-OD2 3.28Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.11Å; H2-V102 PolarHBondContact O-N 2.63Å; H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L171 HydrophobicContact CB-CD1 3.71Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.6Very high98.2Very high23 Ų2339.3 Ų39.316%0.16121%0.209CC..EExtended strand (participates in β ladder)trans-134.2149.4177.465.70000111.4V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.5Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.32Å; S3-D28 PolarHBondContact N-OD1 3.42Å; S3-D28 PolarHBondContact O-N 2.72Å; S3-D28 PolarHBondContact OG-OD1 3.33Å; S3-C100 WeakPolarHBondContact CA-O 3.42Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.42Å
4M98.8Very high97.9Very high1 Ų140.7 Ų40.71%0.00522%0.221CC..EExtended strand (participates in β ladder)trans-122126.3165.3-173.8169.36400108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.24Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.18Å; M4-Y26 CarbonylContact C-O 3.49Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 2.97Å; M4-C100 PolarHBondContact N-O 2.64Å; M4-C100 PolarHBondContact O-N 2.9Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.46Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; M4-W166 HydrophobicContact CE-CB 4.07Å; M4-W166 HydrophobicContact SD-CB 4.48Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.69Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å
5R98.8Very high97.7Very high48 Ų4843.9 Ų43.918%0.18127%0.268CS..EExtended strand (participates in β ladder)trans-132.3136.2-177.5-58.1-63.1178.976.84.8110.7F7 G25 Y26 F98 D101R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.85Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.11Å; R5-Y26 PolarHBondContact N-O 2.89Å; R5-Y26 PolarHBondContact O-N 3.26Å; R5-F98 WeakPolarHBondContact CA-O 3.4Å; R5-D101 IonicContact CZ-OD1 3.64Å; R5-D101 IonicContact NE-OD1 2.69Å; R5-D101 PolarHBondContact NE-OD1 3.28Å; R5-D101 IonicContact NH2-OD1 3.83Å; R5-D101 PolarHBondContact NH2-OD1 2.96Å; R5-D101 IonicContact NH2-OD2 2.74Å; R5-D101 PolarHBondContact NH2-OD2 3.06Å
6Y98.8Very high97.5Very high23 Ų2354.3 Ų54.39%0.0930%0.3CS..EExtended strand (participates in β ladder)trans-111137.2166.8-69.8-90.8000109.1M4 V24 F32 V33 M97 F98M4-Y6 HydrophobicContact CE-CE2 4.24Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.18Å; Y6-V24 WeakPolarHBondContact CA-O 3.46Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 HydrophobicContact CE2-CZ 4.5Å; Y6-F32 AromaticContact CZ-CZ 3.74Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.35Å; Y6-V33 HydrophobicContact CE1-CG2 4.03Å; Y6-M97 WeakPolarHBondContact O-CA 3.38Å; Y6-F98 VanDerWaalsContact CB-CE1 3.48Å; Y6-F98 HydrophobicContact CD2-CD2 4.47Å; Y6-F98 AromaticContact CD2-CE2 3.69Å; Y6-F98 HydrophobicContact CD2-CE2 3.69Å; Y6-F98 AromaticContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CE2-CE2 4.45Å; Y6-F98 HydrophobicContact CG-CE1 4.2Å; Y6-F98 HydrophobicContact CG-CE2 4.17Å; Y6-F98 AromaticContact CG-CZ 3.73Å; Y6-F98 HydrophobicContact CG-CZ 3.73Å; Y6-F98 PolarHBondContact N-O 2.9Å; Y6-F98 PolarHBondContact O-N 2.87Å; Y6-F98 VanDerWaalsContact O-N 3.11Å
7F98.9Very high97.3Very high80 Ų8054.4 Ų54.435%0.35132%0.316SS..EExtended strand (participates in β ladder)trans-121.2129.7175.4-56.1-95000108.2R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.85Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; F7-A23 CarbonylContact O-C 3.58Å; F7-A23 VanDerWaalsContact O-CA 3.23Å; F7-A23 WeakPolarHBondContact O-CA 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 PolarHBondContact N-O 3.31Å; F7-V24 PolarHBondContact O-N 2.92Å; F7-Y26 HydrophobicContact CD2-CD2 4.08Å; F7-Y26 HydrophobicContact CE2-CD2 4.06Å; F7-M96 WeakPolarHBondContact CA-O 3.43Å; F7-M97 HydrophobicContact CD1-CB 3.98Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.14Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.07Å
8S98.7Very high97.2Very high4 Ų456.4 Ų56.43%0.02832%0.322CS..EExtended strand (participates in β ladder)trans-119.1149.6168.266.50000111.1I22 H69 Q95 M96S8-I22 CarbonylContact C-O 3.58Å; S8-I22 VanDerWaalsContact CA-O 3.26Å; S8-I22 WeakPolarHBondContact CA-O 3.37Å; S8-H69 PolarHBondContact OG-CE1 3.21Å; S8-H69 PolarHBondContact OG-NE2 3.43Å; S8-Q95 WeakPolarHBondContact O-CA 3.21Å; S8-M96 PolarHBondContact N-O 2.89Å; S8-M96 PolarHBondContact O-N 3.36Å; S8-M96 WeakPolarHBondContact OG-CB 3.34Å
9T98.9Very high97.2Very high44 Ų4454.7 Ų54.727%0.2731%0.314SS..EExtended strand (participates in β ladder)trans-141.1123.2175.2-60.30000109.2V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 3.91Å; T9-F21 WeakPolarHBondContact O-CA 3.24Å; T9-I22 PolarHBondContact N-O 3.18Å; T9-I22 PolarHBondContact O-N 2.98Å; T9-T93 HydrophobicContact CG2-CG2 3.97Å; T9-L94 WeakPolarHBondContact CA-O 3.48Å; T9-Q95 HydrophobicContact CG2-CG 4.11Å
10S98.8Very high97.3Very high2 Ų256.5 Ų56.51%0.01432%0.315CS..EExtended strand (participates in β ladder)trans-117.4116.5180-680000109.4R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.3Å; S10-R20 WeakPolarHBondContact CA-O 3.49Å; S10-F21 WeakPolarHBondContact OG-CD2 3.47Å; S10-D73 WeakPolarHBondContact OG-CB 3.44Å; S10-D73 PolarHBondContact OG-OD2 3.13Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 WeakPolarHBondContact O-CA 3.41Å; S10-L94 PolarHBondContact N-O 2.88Å; S10-L94 PolarHBondContact O-N 3.36Å
11V98.6Very high97.4Very high51 Ų5153.9 Ų53.931%0.30930%0.301SS..EExtended strand (participates in β ladder)trans-116.5112.8-176.6-172.70000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.91Å; V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.16Å; V11-R20 PolarHBondContact N-O 3.49Å; V11-R20 PolarHBondContact O-N 2.86Å; V11-H92 WeakPolarHBondContact CA-O 3.4Å; V11-T93 HydrophobicContact CG2-CG2 4.25Å
12S98.3Very high97.6Very high17 Ų1751.5 Ų51.512%0.11928%0.28CS..  trans-68.6147.1173.273.80000110.5S91 H92S12-S91 PolarHBondContact O-OG 3.17Å; S12-H92 PolarHBondContact N-O 3.46Å; S12-H92 PolarHBondContact OG-N 2.99Å; S12-H92 PolarHBondContact OG-O 3.34Å
13R96.9Very high97.6Very high74 Ų7450 Ų5028%0.27927%0.274SS..  trans-142.772-178.650.7175175-164.2-7.4110.7G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.94Å; R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.47Å; R13-R16 HydrophobicContact CG-CB 4.17Å; R13-R16 PolarHBondContact NE-O 3.06Å; R13-R16 WeakPolarHBondContact O-CA 3.32Å; R13-R16 PolarHBondContact O-N 2.99Å; R13-E18 PolarHBondContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 3.37Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; R13-D38 IonicContact CZ-OD1 2.62Å; R13-D38 IonicContact CZ-OD2 3.13Å; R13-D38 IonicContact NH1-OD1 2.78Å; R13-D38 IonicContact NH1-OD2 3.63Å; R13-D38 PolarHBondContact NH1-OD2 2.89Å; R13-D38 IonicContact NH2-OD1 3.34Å; R13-D38 PolarHBondContact NH2-OD1 2.67Å; R13-D38 IonicContact NH2-OD2 2.86Å; R13-D38 PolarHBondContact NH2-OD2 2.7Å
14P94.4Very high97.6Very high59 Ų5950.3 Ų50.338%0.38328%0.275SS..THydrogen-bonded Turntrans-49.7132.2-176.2-27.135.4000112.3R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.84Å; P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.43Å; P14-E88 WeakPolarHBondContact CG-O 3.32Å; P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.39Å
15G94.4Very high97.6Very high89 Ų8950.2 Ų50.292%0.91828%0.275SS*.THydrogen-bonded Turntrans76.70.9-176.200000115.7R13R13-G15 PolarHBondContact O-N 2.94Å
16R95.3Very high97.6Very high209 Ų20951.2 Ų51.279%0.78928%0.279SS*.SBendtrans-125.826.9179-58.9-174.6-180-179.20.4113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.47Å; R13-R16 HydrophobicContact CG-CB 4.17Å; R13-R16 PolarHBondContact NE-O 3.06Å; R13-R16 WeakPolarHBondContact O-CA 3.32Å; R13-R16 PolarHBondContact O-N 2.99Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.84Å
17G93.6Very high97.6Very high56 Ų5650.1 Ų50.158%0.57728%0.275SS*.SBendtrans92.5-162.318000000113.5
18E95.6Very high97.6Very high91 Ų9147.9 Ų47.943%0.42527%0.266SS..SBendtrans-73158.3-177.7-64.5-54.3159.100112.8R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 3.37Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; E18-R20 PolarHBondContact O-N 2.94Å; E18-R74 IonicContact OE1-CZ 3.62Å; E18-R74 IonicContact OE1-NE 3.56Å; E18-R74 IonicContact OE1-NH2 3.54Å; E18-R74 PolarHBondContact OE1-NH2 2.8Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-CZ 3.49Å; E18-R74 IonicContact OE2-NE 3.52Å; E18-R74 PolarHBondContact OE2-NE 2.8Å; E18-R74 IonicContact OE2-NH2 3.39Å; E18-R74 PolarHBondContact OE2-NH2 2.62Å; E18-R74 VanDerWaalsContact OE2-NH2 3.11Å; E18-R78 IonicContact OE2-NH2 2.71Å
19P97.8Very high97.5Very high25 Ų2550.8 Ų50.816%0.16228%0.281CS..PPolyproline II helixtrans-51.1132.7174.1-25.834.3000111.5V11 R74 L77V11-P19 CarbonylContact O-C 3.57Å; V11-P19 WeakPolarHBondContact O-CA 3.16Å; P19-R74 HydrophobicContact CG-CB 4.5Å; P19-R74 HydrophobicContact CG-CG 4.25Å; P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.74Å
20R98.4Very high97.5Very high89 Ų8950 Ų5034%0.33628%0.276SS..EExtended strand (participates in β ladder)trans-75.9129173-176.7-178.4-175.7-179.8-0.7108.4S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.3Å; S10-R20 WeakPolarHBondContact CA-O 3.49Å; V11-R20 PolarHBondContact N-O 3.49Å; V11-R20 PolarHBondContact O-N 2.86Å; E18-R20 PolarHBondContact O-N 2.94Å; R20-I22 HydrophobicContact CG-CG1 4.34Å; R20-D36 IonicContact CZ-OD1 3.26Å; R20-D36 IonicContact CZ-OD2 3.5Å; R20-D36 IonicContact NE-OD1 2.62Å; R20-D36 PolarHBondContact NE-OD1 2.99Å; R20-D36 IonicContact NE-OD2 2.77Å; R20-D36 IonicContact NH2-OD1 3.91Å; R20-D36 PolarHBondContact NH2-OD1 2.82Å; R20-D36 IonicContact NH2-OD2 3.19Å; R20-D36 PolarHBondContact NH2-OD2 2.83Å; R20-S37 WeakPolarHBondContact CA-OG 3.44Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.41Å; R20-D38 IonicContact NE-OD2 3.87Å
21F98.8Very high97.5Very high3 Ų352.5 Ų52.51%0.01329%0.288CS..EExtended strand (participates in β ladder)trans-111.5125.9177-178.3-81.2000109.6T9 S10 A23 F35 S37 V66 H69 S70 D73T9-F21 WeakPolarHBondContact O-CA 3.24Å; S10-F21 WeakPolarHBondContact OG-CD2 3.47Å; F21-A23 HydrophobicContact CE1-CB 3.57Å; F21-A23 HydrophobicContact CZ-CB 4.05Å; F21-F35 AromaticContact CD1-CD1 3.76Å; F21-F35 HydrophobicContact CD1-CD1 3.76Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.14Å; F21-S37 PolarHBondContact N-OG 2.86Å; F21-S37 PolarHBondContact O-N 3.34Å; F21-S37 PolarHBondContact O-OG 2.95Å; F21-V66 HydrophobicContact CD1-CG2 4.34Å; F21-V66 HydrophobicContact CE1-CG2 3.46Å; F21-V66 VanDerWaalsContact CE1-CG2 3.46Å; F21-V66 HydrophobicContact CZ-CG2 4.17Å; F21-H69 AromaticContact CE2-CD2 3.41Å; F21-H69 VanDerWaalsContact CE2-CD2 3.41Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.47Å; F21-H69 AromaticContact CE2-NE2 3.62Å; F21-H69 HydrophobicContact CZ-CB 4.3Å; F21-H69 AromaticContact CZ-CD2 3.7Å; F21-H69 AromaticContact CZ-CG 3.84Å; F21-H69 AromaticContact CZ-NE2 3.82Å; F21-S70 VanDerWaalsContact CD2-CA 3.49Å; F21-S70 VanDerWaalsContact CG-CB 3.43Å; F21-D73 HydrophobicContact CD2-CB 4.23Å; F21-D73 HydrophobicContact CE2-CB 4.36Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.5Å
22I98.8Very high97.5Very high51 Ų5150 Ų5026%0.26227%0.273SS..EExtended strand (participates in β ladder)trans-122.6134.2172.9-58.6174000107.6S8 T9 R20 V24 F35S8-I22 CarbonylContact C-O 3.58Å; S8-I22 VanDerWaalsContact CA-O 3.26Å; S8-I22 WeakPolarHBondContact CA-O 3.37Å; T9-I22 PolarHBondContact N-O 3.18Å; T9-I22 PolarHBondContact O-N 2.98Å; R20-I22 HydrophobicContact CG-CG1 4.34Å; I22-V24 HydrophobicContact CG2-CG1 4.49Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å
23A98.8Very high97.5Very high10 Ų1049.3 Ų49.38%0.08327%0.268CS..EExtended strand (participates in β ladder)trans-129.4143.8168.600000111.1F7 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.58Å; F7-A23 VanDerWaalsContact O-CA 3.23Å; F7-A23 WeakPolarHBondContact O-CA 3.45Å; F21-A23 HydrophobicContact CE1-CB 3.57Å; F21-A23 HydrophobicContact CZ-CB 4.05Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 WeakPolarHBondContact O-CA 3.29Å; A23-F35 HydrophobicContact CB-CB 4.49Å; A23-F35 PolarHBondContact N-O 3.14Å; A23-F35 PolarHBondContact O-N 2.9Å; A23-V66 HydrophobicContact CB-CG2 3.87Å
24V98.9Very high97.6Very high30 Ų3050 Ų5018%0.18227%0.27CS..EExtended strand (participates in β ladder)trans-137.3144176.5-63.40000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.46Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 PolarHBondContact N-O 3.31Å; F7-V24 PolarHBondContact O-N 2.92Å; I22-V24 HydrophobicContact CG2-CG1 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.11Å; V24-Y26 HydrophobicContact CG2-CD2 4.29Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.25Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.21Å
25G98.8Very high97.8Very high0 Ų047.2 Ų47.20%025%0.252CS..EExtended strand (participates in β ladder)trans-116.7139.1175.700000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.11Å; G25-Q31 WeakPolarHBondContact O-CA 3.47Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.07Å; G25-V33 PolarHBondContact N-O 2.68Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high98Very high69 Ų6943.7 Ų43.727%0.27121%0.213SC..EExtended strand (participates in β ladder)trans-126141177.8-77.9-101.3000110.8M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.49Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; R5-Y26 PolarHBondContact N-O 2.89Å; R5-Y26 PolarHBondContact O-N 3.26Å; F7-Y26 HydrophobicContact CD2-CD2 4.08Å; F7-Y26 HydrophobicContact CE2-CD2 4.06Å; V24-Y26 HydrophobicContact CB-CE2 4.11Å; V24-Y26 HydrophobicContact CG2-CD2 4.29Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; Y26-T30 WeakPolarHBondContact CA-O 3.45Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.4Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.33Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.9Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å
27V98.7Very high98.1Very high0 Ų034.6 Ų34.60%018%0.181CC..EExtended strand (participates in β ladder)trans-109.9117.8156.3177.40000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.5Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.32Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 3.26Å; V27-T30 PolarHBondContact N-O 3.14Å; V27-T30 WeakPolarHBondContact O-CB 3.35Å; V27-T30 PolarHBondContact O-N 2.99Å; V27-F32 HydrophobicContact CG2-CD1 4.05Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.06Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.03Å; V27-L178 HydrophobicContact CG1-CG 4.47Å
28D97.9Very high98.3Very high33 Ų3335.2 Ų35.218%0.17617%0.171CC..THydrogen-bonded Turntrans48.3-124.1-166.4-53-41.3000111.1H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.22Å; H2-D28 IonicContact CE1-OD2 2.79Å; H2-D28 IonicContact CG-OD2 3.21Å; H2-D28 IonicContact ND1-OD1 2.77Å; H2-D28 IonicContact ND1-OD2 3.43Å; H2-D28 PolarHBondContact ND1-OD2 3.28Å; S3-D28 PolarHBondContact N-OD1 3.42Å; S3-D28 PolarHBondContact O-N 2.72Å; S3-D28 PolarHBondContact OG-OD1 3.33Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D97.6Very high98.3Very high64 Ų6432.4 Ų32.434%0.34216%0.163SC..THydrogen-bonded Turntrans-91.99.4179.3-64.8-50.2000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.26Å; D29-Y208 HydrophobicContact CB-CE2 3.82Å; D29-P209 WeakPolarHBondContact OD2-CB 3.43Å; D29-A210 WeakPolarHBondContact OD2-CB 3.37Å; D29-A210 PolarHBondContact OD2-N 2.89Å; D29-F240 HydrophobicContact CB-CE2 3.81Å; D29-F240 HydrophobicContact CB-CZ 3.77Å
30T98.1Very high98.2Very high27 Ų2736.9 Ų36.917%0.16620%0.202CC..EExtended strand (participates in β ladder)trans-105.7113.3-177.1-61.80000111.7Y26 V27 D28 F32 A48 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.45Å; V27-T30 PolarHBondContact N-O 3.14Å; V27-T30 WeakPolarHBondContact O-CB 3.35Å; V27-T30 PolarHBondContact O-N 2.99Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 3.2Å; T30-A48 HydrophobicContact CG2-CB 4.46Å; T30-L178 HydrophobicContact CG2-CD2 3.98Å; T30-Y208 PolarHBondContact OG1-OH 3.41Å
31Q98.3Very high97.8Very high55 Ų5535.4 Ų35.426%0.25721%0.206SC..EExtended strand (participates in β ladder)trans-68.8130.9172.6-168.1-179.30.100110.4V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.25Å; G25-Q31 WeakPolarHBondContact O-CA 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.4Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.33Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.9Å; Q31-V33 PolarHBondContact NE2-O 2.97Å; Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.4Å
32F98.6Very high97.7Very high0 Ų039.6 Ų39.60%023%0.225CC..EExtended strand (participates in β ladder)trans-120.6-23.5-179.574.7-84.3000114.6M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.01Å; Y6-F32 HydrophobicContact CE2-CZ 4.5Å; Y6-F32 AromaticContact CZ-CZ 3.74Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.35Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.07Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å; V27-F32 HydrophobicContact CG2-CD1 4.05Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; T30-F32 PolarHBondContact O-N 3.2Å; F32-R47 PolarHBondContact O-N 2.85Å; F32-A48 HydrophobicContact CB-CB 4.12Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.96Å; F32-W50 HydrophobicContact CD1-CH2 4.02Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; F32-I51 HydrophobicContact CD2-CD1 4.01Å; F32-I51 HydrophobicContact CD2-CG1 4.07Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 WeakPolarHBondContact O-CG2 3.03Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.89Å; F32-Y170 HydrophobicContact CZ-CE2 3.89Å
33V98.7Very high97.7Very high1 Ų144.1 Ų44.11%0.00624%0.239CC..EExtended strand (participates in β ladder)trans-139.7156.2176.3-71.90000112.9Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.03Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; G25-V33 PolarHBondContact N-O 2.68Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.97Å; V33-M44 HydrophobicContact CB-CG 4.06Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.14Å; V33-M44 HydrophobicContact CG1-SD 4.45Å; V33-M44 HydrophobicContact CG2-SD 4.09Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.41Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; V33-W59 HydrophobicContact CG1-CH2 4.05Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å
34R98.6Very high97.7Very high88 Ų8844.3 Ų44.333%0.33224%0.238SC..EExtended strand (participates in β ladder)trans-145.1144.3172.3179.3174.6170.7170.1-2.8111.4A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 WeakPolarHBondContact O-CA 3.29Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.21Å; R34-D36 IonicContact NH2-OD2 3.73Å; R34-D36 PolarHBondContact NH2-OD2 2.86Å; R34-D36 VanDerWaalsContact NH2-OD2 3.09Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; R34-E45 PolarHBondContact N-O 2.85Å; R34-E45 PolarHBondContact O-N 2.89Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.8Very high97.6Very high1 Ų145.9 Ų45.90%0.00424%0.244CC..EExtended strand (participates in β ladder)trans-130.3144164.1177.6-87.3000109.8F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.76Å; F21-F35 HydrophobicContact CD1-CD1 3.76Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.14Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å; A23-F35 HydrophobicContact CB-CB 4.49Å; A23-F35 PolarHBondContact N-O 3.14Å; A23-F35 PolarHBondContact O-N 2.9Å; F35-Q42 HydrophobicContact CE2-CB 4.08Å; F35-Q42 HydrophobicContact CZ-CB 4.1Å; F35-R43 WeakPolarHBondContact CD2-O 3.44Å; F35-M44 HydrophobicContact CB-CE 4.2Å; F35-M44 HydrophobicContact CB-SD 3.96Å; F35-V66 HydrophobicContact CB-CG1 4.06Å; F35-V66 HydrophobicContact CB-CG2 3.82Å; F35-V66 HydrophobicContact CD1-CG1 4.13Å; F35-V66 HydrophobicContact CD1-CG2 3.81Å; F35-V66 HydrophobicContact CD2-CB 4.49Å; F35-V66 HydrophobicContact CD2-CG1 3.3Å; F35-V66 HydrophobicContact CD2-CG2 4.37Å; F35-V66 HydrophobicContact CE1-CG1 4.43Å; F35-V66 HydrophobicContact CE1-CG2 4.47Å; F35-V66 HydrophobicContact CE2-CG1 3.66Å; F35-V66 HydrophobicContact CG-CB 4.33Å; F35-V66 HydrophobicContact CG-CG1 3.56Å; F35-V66 HydrophobicContact CG-CG2 3.74Å; F35-V66 HydrophobicContact CZ-CG1 4.22Å; F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.07Å
36D98.6Very high97.6Very high15 Ų1548.2 Ų48.28%0.0826%0.259CS..EExtended strand (participates in β ladder)trans-140.7119.3175.4-165.5-25.3000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.26Å; R20-D36 IonicContact CZ-OD2 3.5Å; R20-D36 IonicContact NE-OD1 2.62Å; R20-D36 PolarHBondContact NE-OD1 2.99Å; R20-D36 IonicContact NE-OD2 2.77Å; R20-D36 IonicContact NH2-OD1 3.91Å; R20-D36 PolarHBondContact NH2-OD1 2.82Å; R20-D36 IonicContact NH2-OD2 3.19Å; R20-D36 PolarHBondContact NH2-OD2 2.83Å; R34-D36 IonicContact NH2-OD2 3.73Å; R34-D36 PolarHBondContact NH2-OD2 2.86Å; R34-D36 VanDerWaalsContact NH2-OD2 3.09Å; D36-D38 PolarHBondContact O-N 2.87Å; D36-D38 PolarHBondContact OD1-N 3.34Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å; D36-A39 HydrophobicContact CB-CB 4.21Å; D36-A39 WeakPolarHBondContact O-CB 3.13Å; D36-A39 PolarHBondContact O-N 3.03Å; D36-A39 VanDerWaalsContact O-N 3.09Å
37S98.2Very high97.6Very high18 Ų1850.7 Ų50.713%0.12627%0.268CS..THydrogen-bonded Turntrans-65.1-21-179.267.20000113.1R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.44Å; F21-S37 PolarHBondContact N-OG 2.86Å; F21-S37 PolarHBondContact O-N 3.34Å; F21-S37 PolarHBondContact O-OG 2.95Å; S37-Q42 PolarHBondContact O-NE2 3.32Å
38D97.6Very high97.5Very high70 Ų7050.9 Ų50.937%0.37427%0.27SS..THydrogen-bonded Turntrans-88.5-5.1178.1-75.25.8000112.5R13 R20 D36R13-D38 IonicContact CZ-OD1 2.62Å; R13-D38 IonicContact CZ-OD2 3.13Å; R13-D38 IonicContact NH1-OD1 2.78Å; R13-D38 IonicContact NH1-OD2 3.63Å; R13-D38 PolarHBondContact NH1-OD2 2.89Å; R13-D38 IonicContact NH2-OD1 3.34Å; R13-D38 PolarHBondContact NH2-OD1 2.67Å; R13-D38 IonicContact NH2-OD2 2.86Å; R13-D38 PolarHBondContact NH2-OD2 2.7Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.41Å; R20-D38 IonicContact NE-OD2 3.87Å; D36-D38 PolarHBondContact O-N 2.87Å; D36-D38 PolarHBondContact OD1-N 3.34Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å
39A96.6Very high97.4Very high31 Ų3154.2 Ų54.226%0.25629%0.293SS..SBendtrans-67.4145.4174.600000111.2D36 S41D36-A39 HydrophobicContact CB-CB 4.21Å; D36-A39 WeakPolarHBondContact O-CB 3.13Å; D36-A39 PolarHBondContact O-N 3.03Å; D36-A39 VanDerWaalsContact O-N 3.09Å; A39-S41 PolarHBondContact O-N 2.95Å
40A95.3Very high97.4Very high119 Ų11952 Ų5298%0.98328%0.28SS*.SBendtrans-59-37.5177.500000112.2
41S90.6Very high97.4Very high58 Ų5850.7 Ų50.741%0.40627%0.272SS..SBendtrans-107.298169.8174.70000108.6A39 R43A39-S41 PolarHBondContact O-N 2.95Å; S41-R43 PolarHBondContact O-N 2.99Å
42Q95.9Very high97.4Very high91 Ų9154.1 Ų54.143%0.42529%0.288SS..  trans-71.977.6176-64.8176.9-12.800110.4F35 S37 K67F35-Q42 HydrophobicContact CE2-CB 4.08Å; F35-Q42 HydrophobicContact CZ-CB 4.1Å; S37-Q42 PolarHBondContact O-NE2 3.32Å; Q42-K67 WeakPolarHBondContact O-CE 3.38Å; Q42-K67 PolarHBondContact O-NZ 3.37Å
43R97.9Very high97.3Very high146 Ų14659.8 Ų59.855%0.55131%0.314SS*.SBendtrans-131.3155.6178.4-73-174.3165.8176.1-6.5110.5F35 S41 T63F35-R43 WeakPolarHBondContact CD2-O 3.44Å; S41-R43 PolarHBondContact O-N 2.99Å; R43-T63 HydrophobicContact CB-CG2 4.5Å; R43-T63 HydrophobicContact CG-CG2 4.27Å
44M98.4Very high97.2Very high14 Ų1460.4 Ų60.47%0.06932%0.317CS..  trans-69.8127.5166-169.665.277.800108.2V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.06Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.14Å; V33-M44 HydrophobicContact CG1-SD 4.45Å; V33-M44 HydrophobicContact CG2-SD 4.09Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; F35-M44 HydrophobicContact CB-CE 4.2Å; F35-M44 HydrophobicContact CB-SD 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.22Å; M44-W59 HydrophobicContact CB-CZ3 4.43Å; M44-W59 HydrophobicContact CG-CE3 4.23Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; M44-E62 HydrophobicContact CB-CB 4.23Å; M44-E62 HydrophobicContact CG-CB 4.21Å; M44-T63 PolarHBondContact N-OG1 2.94Å; M44-V66 HydrophobicContact CE-CB 3.85Å; M44-V66 HydrophobicContact CE-CG1 4Å; M44-V66 HydrophobicContact CE-CG2 4.03Å
45E98.2Very high97.2Very high64 Ų6457.7 Ų57.730%0.29932%0.317SS..EExtended strand (participates in β ladder)trans-115.6140.1-174.1-64.1176.9154.300110.9V33 R34 R47V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.41Å; R34-E45 PolarHBondContact N-O 2.85Å; R34-E45 PolarHBondContact O-N 2.89Å; E45-R47 IonicContact OE2-CZ 3.85Å; E45-R47 IonicContact OE2-NH2 3.51Å; E45-R47 PolarHBondContact OE2-NH2 2.03Å
46P98.3Very high97.1Very high49 Ų4961.6 Ų61.632%0.31834%0.342SS..EExtended strand (participates in β ladder)trans-67.4145173.729.6-35.3000111.4I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.59Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å
47R97.9Very high97.1Very high120 Ų12067.6 Ų67.645%0.45337%0.37SS..  trans-129.8-1.8175-60.4-64171.9-166.31.6113.8Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; F32-R47 PolarHBondContact O-N 2.85Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.85Å; E45-R47 IonicContact OE2-NH2 3.51Å; E45-R47 PolarHBondContact OE2-NH2 2.03Å
48A97.1Very high97.1Very high5 Ų567.4 Ų67.44%0.04137%0.366CS..SBendtrans-136.7144.9173.600000110.7T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.46Å; F32-A48 HydrophobicContact CB-CB 4.12Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.91Å; A48-I51 WeakPolarHBondContact O-CG2 2.93Å; A48-I51 PolarHBondContact O-N 2.81Å
49P97.2Very high97.1Very high102 Ų10265.9 Ų65.966%0.66236%0.355SS*.G310 helixtrans-58.9-36.4-176-26.935.3000114.3I51 E52P49-I51 VanDerWaalsContact C-N 3.25Å; P49-I51 PolarHBondContact O-N 3.02Å; P49-E52 WeakPolarHBondContact O-CB 3.25Å; P49-E52 PolarHBondContact O-N 3.14Å; P49-E52 VanDerWaalsContact O-N 3.16Å
50W97.3Very high97.2Very high18 Ų1869.1 Ų69.17%0.06837%0.368CS..G310 helixtrans-71.6-13.1-174.852.9-105.3000114.6V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.96Å; F32-W50 HydrophobicContact CD1-CH2 4.02Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.91Å; W50-Q53 WeakPolarHBondContact O-CG 3.35Å; W50-Q53 PolarHBondContact O-NE2 2.89Å; W50-Q53 VanDerWaalsContact O-NE2 3.12Å; W50-Y170 HydrophobicContact CE3-CD1 4.36Å; W50-Y170 HydrophobicContact CH2-CD2 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.16Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 HydrophobicContact CZ3-CE1 4.44Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; W50-N173 HydrophobicContact CB-CB 4.5Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.34Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.07Å; W50-L178 HydrophobicContact CZ2-CG 4.35Å
51I98.1Very high97.3Very high0 Ų068.6 Ų68.60%035%0.345CS..G310 helixtrans-89.4-19.2173.3-158.770.1000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CD1 4.01Å; F32-I51 HydrophobicContact CD2-CG1 4.07Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 WeakPolarHBondContact O-CG2 3.03Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; P46-I51 HydrophobicContact CB-CG2 3.59Å; A48-I51 WeakPolarHBondContact O-CG2 2.93Å; A48-I51 PolarHBondContact O-N 2.81Å; P49-I51 VanDerWaalsContact C-N 3.25Å; P49-I51 PolarHBondContact O-N 3.02Å; I51-Q53 PolarHBondContact O-N 2.8Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.69Å; I51-E54 HydrophobicContact CG1-CG 4.14Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.21Å; I51-E54 PolarHBondContact O-N 3.46Å; I51-Y58 HydrophobicContact CD1-CE1 4.22Å; I51-Y58 HydrophobicContact CG1-CE1 4.16Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.85Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 3.73Å; I51-W59 HydrophobicContact CG2-CZ2 4.04Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; I51-Y170 HydrophobicContact CD1-CD1 3.83Å; I51-Y170 HydrophobicContact CD1-CE1 3.26Å
52E97.1Very high97.7Very high126 Ų12666.9 Ų66.959%0.58933%0.331SS*.THydrogen-bonded Turntrans-64.6-21.6-176.2-64.8-178.7-172.800113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.25Å; P49-E52 PolarHBondContact O-N 3.14Å; P49-E52 VanDerWaalsContact O-N 3.16Å; E52-E54 PolarHBondContact O-N 3.38Å
53Q96.3Very high97.8Very high119 Ų11963 Ų6356%0.55631%0.314SS*.THydrogen-bonded Turntrans-73.7-11.7175.466.7-179.3-15.700114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.35Å; W50-Q53 PolarHBondContact O-NE2 2.89Å; W50-Q53 VanDerWaalsContact O-NE2 3.12Å; I51-Q53 PolarHBondContact O-N 2.8Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 2.91Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å
54E97.8Very high97.9Very high15 Ų1558 Ų587%0.0731%0.308CS..SBendtrans-66.1138.9175.2-63.4-61.2165.500110.6I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.69Å; I51-E54 HydrophobicContact CG1-CG 4.14Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.21Å; I51-E54 PolarHBondContact O-N 3.46Å; E52-E54 PolarHBondContact O-N 3.38Å; E54-Y58 HydrophobicContact CB-CD1 3.59Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.07Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 PolarHBondContact O-NE1 3.36Å; E54-R169 IonicContact OE1-CZ 2.8Å; E54-R169 IonicContact OE1-NE 3.05Å; E54-R169 PolarHBondContact OE1-NE 2.74Å; E54-R169 IonicContact OE1-NH2 3.54Å; E54-R169 PolarHBondContact OE1-NH2 2.92Å; E54-R169 IonicContact OE2-CZ 3.61Å; E54-R169 IonicContact OE2-NE 3Å; E54-R169 IonicContact OE2-NH2 3.37Å; E54-R169 PolarHBondContact OE2-NH2 3.36Å; E54-N173 PolarHBondContact OE1-ND2 2.81Å
55G97.4Very high97.8Very high31 Ų3161.9 Ų61.932%0.3232%0.324SS..  trans-68.6166.7-17500000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.01Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 2.89Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3Å
56P97.6Very high97.8Very high82 Ų8259.2 Ų59.253%0.53231%0.312SS..Hα-helixtrans-57.2-31.8178.724.4-33.3000112.8Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.31Å; P56-Y58 PolarHBondContact O-N 2.94Å; P56-W59 PolarHBondContact O-N 3.35Å; P56-D60 WeakPolarHBondContact O-CB 3.35Å; P56-D60 PolarHBondContact O-N 2.85Å
57E98.1Very high97.8Very high142 Ų14260.7 Ų60.766%0.66431%0.314SS*.Hα-helixtrans-60.9-39.9177.7-60.678.5-171.200111.9G55 E61G55-E57 PolarHBondContact O-N 3.01Å; E57-E61 VanDerWaalsContact O-CB 3.23Å; E57-E61 WeakPolarHBondContact O-CB 3.47Å; E57-E61 PolarHBondContact O-N 3Å
58Y98.1Very high97.8Very high13 Ų1357.8 Ų57.85%0.05132%0.315CS..Hα-helixtrans-62-49.3175.2172-94000110.7I51 E54 G55 P56 D60 E61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.22Å; I51-Y58 HydrophobicContact CG1-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CD1 3.59Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.07Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 2.89Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.31Å; P56-Y58 PolarHBondContact O-N 2.94Å; Y58-D60 PolarHBondContact O-N 3.14Å; Y58-E61 PolarHBondContact O-N 3.32Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.13Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CB 3.31Å; Y58-E62 WeakPolarHBondContact O-CG 3.38Å; Y58-E62 PolarHBondContact O-N 2.96Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.05Å; Y58-W166 AromaticContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.76Å; Y58-W166 HydrophobicContact CE2-CH2 3.76Å; Y58-W166 HydrophobicContact CE2-CZ2 4.23Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 PolarHBondContact OH-OH 2.89Å
59W98.4Very high97.9Very high39 Ų3959.5 Ų59.515%0.14832%0.322CS..Hα-helixtrans-65.7-38.6-177.6-65.5111.7000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.05Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å; M44-W59 HydrophobicContact CB-CE3 4.22Å; M44-W59 HydrophobicContact CB-CZ3 4.43Å; M44-W59 HydrophobicContact CG-CE3 4.23Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.85Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 3.73Å; I51-W59 HydrophobicContact CG2-CZ2 4.04Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; E54-W59 PolarHBondContact O-NE1 3.36Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3Å; P56-W59 PolarHBondContact O-N 3.35Å; W59-T63 WeakPolarHBondContact O-CB 3.41Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 2.98Å
60D98.3Very high97.9Very high98 Ų9855.5 Ų55.552%0.52430%0.297SS..Hα-helixtrans-68.7-42.2176.2-76.7-21.3000111.3P56 Y58 G64P56-D60 WeakPolarHBondContact O-CB 3.35Å; P56-D60 PolarHBondContact O-N 2.85Å; Y58-D60 PolarHBondContact O-N 3.14Å; D60-G64 PolarHBondContact O-N 3.36Å
61E98.1Very high97.9Very high108 Ų10859.8 Ų59.851%0.50532%0.318SS..Hα-helixtrans-63.9-50176.6-171.8-176.8164.900111.6E57 Y58 T63 G64 K65E57-E61 VanDerWaalsContact O-CB 3.23Å; E57-E61 WeakPolarHBondContact O-CB 3.47Å; E57-E61 PolarHBondContact O-N 3Å; Y58-E61 PolarHBondContact O-N 3.32Å; E61-T63 VanDerWaalsContact C-N 3.33Å; E61-T63 PolarHBondContact O-N 2.95Å; E61-G64 PolarHBondContact O-N 2.95Å; E61-G64 VanDerWaalsContact O-N 3.11Å; E61-K65 VanDerWaalsContact CD-NZ 3.34Å; E61-K65 HydrophobicContact CG-CD 4.39Å; E61-K65 WeakPolarHBondContact O-CG 3.4Å; E61-K65 PolarHBondContact O-N 2.82Å; E61-K65 WeakPolarHBondContact OE1-CE 3.19Å; E61-K65 IonicContact OE1-NZ 3.09Å; E61-K65 PolarHBondContact OE1-NZ 2.85Å
62E98.3Very high97.9Very high22 Ų2263.2 Ų63.210%0.10334%0.339CS..Hα-helixtrans-65.3-37.3179.3-68.6-53.4117.900111.7M44 Y58 G64 K65 V66M44-E62 HydrophobicContact CB-CB 4.23Å; M44-E62 HydrophobicContact CG-CB 4.21Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.13Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CB 3.31Å; Y58-E62 WeakPolarHBondContact O-CG 3.38Å; Y58-E62 PolarHBondContact O-N 2.96Å; E62-G64 VanDerWaalsContact C-N 3.34Å; E62-K65 PolarHBondContact O-N 2.62Å; E62-K65 WeakPolarHBondContact OE1-CD 3.3Å; E62-K65 IonicContact OE1-NZ 3.58Å; E62-K65 PolarHBondContact OE1-NZ 2.93Å; E62-V66 WeakPolarHBondContact O-CB 3.49Å; E62-V66 WeakPolarHBondContact O-CG1 3.26Å; E62-V66 PolarHBondContact O-N 3.37Å
63T98.6Very high98Very high11 Ų1157.2 Ų57.27%0.06731%0.311CS..Hα-helixtrans-62.9-40.8171.7-63.90000111.6R43 M44 W59 E61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.5Å; R43-T63 HydrophobicContact CG-CG2 4.27Å; M44-T63 PolarHBondContact N-OG1 2.94Å; W59-T63 WeakPolarHBondContact O-CB 3.41Å; W59-T63 PolarHBondContact O-N 2.86Å; W59-T63 PolarHBondContact O-OG1 2.98Å; E61-T63 VanDerWaalsContact C-N 3.33Å; E61-T63 PolarHBondContact O-N 2.95Å; T63-V66 WeakPolarHBondContact O-CG1 3.39Å; T63-K67 HydrophobicContact CG2-CD 4.14Å; T63-K67 WeakPolarHBondContact O-CB 3.36Å; T63-K67 VanDerWaalsContact O-CG 3.3Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.1Å
64G98.4Very high98Very high41 Ų4154.7 Ų54.742%0.42330%0.296SS..Hα-helixtrans-62.5-49.5175.800000112.1D60 E61 E62 K67 A68D60-G64 PolarHBondContact O-N 3.36Å; E61-G64 PolarHBondContact O-N 2.95Å; E61-G64 VanDerWaalsContact O-N 3.11Å; E62-G64 VanDerWaalsContact C-N 3.34Å; G64-K67 PolarHBondContact O-N 3.2Å; G64-A68 PolarHBondContact O-N 3.18Å
65K97.7Very high98Very high94 Ų9459.3 Ų59.341%0.40932%0.318SS..Hα-helixtrans-59.2-48.7178.5-72.3172.4-174.4158.40112.1E61 E62 K67 A68 H69E61-K65 VanDerWaalsContact CD-NZ 3.34Å; E61-K65 HydrophobicContact CG-CD 4.39Å; E61-K65 WeakPolarHBondContact O-CG 3.4Å; E61-K65 PolarHBondContact O-N 2.82Å; E61-K65 WeakPolarHBondContact OE1-CE 3.19Å; E61-K65 IonicContact OE1-NZ 3.09Å; E61-K65 PolarHBondContact OE1-NZ 2.85Å; E62-K65 PolarHBondContact O-N 2.62Å; E62-K65 WeakPolarHBondContact OE1-CD 3.3Å; E62-K65 IonicContact OE1-NZ 3.58Å; E62-K65 PolarHBondContact OE1-NZ 2.93Å; K65-K67 VanDerWaalsContact C-N 3.33Å; K65-K67 PolarHBondContact O-N 3.44Å; K65-A68 PolarHBondContact O-N 3.4Å; K65-H69 WeakPolarHBondContact O-CB 3.35Å; K65-H69 PolarHBondContact O-N 2.82Å
66V98.1Very high98.1Very high9 Ų960.1 Ų60.16%0.05531%0.314CS..Hα-helixtrans-68.9-32.4-177.576.60000112.2F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CD1-CG2 4.34Å; F21-V66 HydrophobicContact CE1-CG2 3.46Å; F21-V66 VanDerWaalsContact CE1-CG2 3.46Å; F21-V66 HydrophobicContact CZ-CG2 4.17Å; A23-V66 HydrophobicContact CB-CG2 3.87Å; F35-V66 HydrophobicContact CB-CG1 4.06Å; F35-V66 HydrophobicContact CB-CG2 3.82Å; F35-V66 HydrophobicContact CD1-CG1 4.13Å; F35-V66 HydrophobicContact CD1-CG2 3.81Å; F35-V66 HydrophobicContact CD2-CB 4.49Å; F35-V66 HydrophobicContact CD2-CG1 3.3Å; F35-V66 HydrophobicContact CD2-CG2 4.37Å; F35-V66 HydrophobicContact CE1-CG1 4.43Å; F35-V66 HydrophobicContact CE1-CG2 4.47Å; F35-V66 HydrophobicContact CE2-CG1 3.66Å; F35-V66 HydrophobicContact CG-CB 4.33Å; F35-V66 HydrophobicContact CG-CG1 3.56Å; F35-V66 HydrophobicContact CG-CG2 3.74Å; F35-V66 HydrophobicContact CZ-CG1 4.22Å; M44-V66 HydrophobicContact CE-CB 3.85Å; M44-V66 HydrophobicContact CE-CG1 4Å; M44-V66 HydrophobicContact CE-CG2 4.03Å; E62-V66 WeakPolarHBondContact O-CB 3.49Å; E62-V66 WeakPolarHBondContact O-CG1 3.26Å; E62-V66 PolarHBondContact O-N 3.37Å; T63-V66 WeakPolarHBondContact O-CG1 3.39Å; V66-H69 PolarHBondContact O-N 3.21Å; V66-S70 PolarHBondContact O-N 2.83Å
67K98.3Very high98.1Very high80 Ų8056.5 Ų56.535%0.34829%0.291SS..Hα-helixtrans-66.6-45.3171.7-78.7-179.4177.9174.50111.9F35 Q42 T63 G64 K65 H69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.07Å; Q42-K67 WeakPolarHBondContact O-CE 3.38Å; Q42-K67 PolarHBondContact O-NZ 3.37Å; T63-K67 HydrophobicContact CG2-CD 4.14Å; T63-K67 WeakPolarHBondContact O-CB 3.36Å; T63-K67 VanDerWaalsContact O-CG 3.3Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.1Å; G64-K67 PolarHBondContact O-N 3.2Å; K65-K67 VanDerWaalsContact C-N 3.33Å; K65-K67 PolarHBondContact O-N 3.44Å; K67-H69 VanDerWaalsContact C-N 3.3Å; K67-H69 PolarHBondContact O-N 2.78Å; K67-S70 PolarHBondContact O-N 2.81Å; K67-S70 PolarHBondContact O-OG 3.32Å; K67-Q71 PolarHBondContact O-N 2.88Å
68A98.3Very high98.1Very high59 Ų5955.3 Ų55.349%0.48828%0.28SS..Hα-helixtrans-59.2-44175.500000111.2G64 K65 S70 Q71 T72G64-A68 PolarHBondContact O-N 3.18Å; K65-A68 PolarHBondContact O-N 3.4Å; A68-S70 PolarHBondContact O-N 2.88Å; A68-Q71 PolarHBondContact O-N 2.94Å; A68-T72 PolarHBondContact O-N 3.25Å; A68-T72 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-OG1 3.29Å
69H97.7Very high98.1Very high40 Ų4056 Ų5619%0.18529%0.285CS..Hα-helixtrans-57.8-47.7174.4-171.2159.3000111.6S8 F21 K65 V66 K67 Q71 T72 D73 M96S8-H69 PolarHBondContact OG-CE1 3.21Å; S8-H69 PolarHBondContact OG-NE2 3.43Å; F21-H69 AromaticContact CE2-CD2 3.41Å; F21-H69 VanDerWaalsContact CE2-CD2 3.41Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.47Å; F21-H69 AromaticContact CE2-NE2 3.62Å; F21-H69 HydrophobicContact CZ-CB 4.3Å; F21-H69 AromaticContact CZ-CD2 3.7Å; F21-H69 AromaticContact CZ-CG 3.84Å; F21-H69 AromaticContact CZ-NE2 3.82Å; K65-H69 WeakPolarHBondContact O-CB 3.35Å; K65-H69 PolarHBondContact O-N 2.82Å; V66-H69 PolarHBondContact O-N 3.21Å; K67-H69 VanDerWaalsContact C-N 3.3Å; K67-H69 PolarHBondContact O-N 2.78Å; H69-Q71 PolarHBondContact O-N 3.21Å; H69-T72 WeakPolarHBondContact O-CA 3.33Å; H69-T72 WeakPolarHBondContact O-CB 3.28Å; H69-T72 PolarHBondContact O-N 3.06Å; H69-D73 IonicContact CD2-OD1 3.66Å; H69-D73 IonicContact CD2-OD2 2.7Å; H69-D73 IonicContact NE2-OD1 3.66Å; H69-D73 IonicContact NE2-OD2 3.81Å; H69-D73 PolarHBondContact O-N 3.27Å; H69-M96 WeakPolarHBondContact CE1-CE 3.44Å; H69-M96 WeakPolarHBondContact NE2-CE 3.49Å
70S97.9Very high98Very high18 Ų1854.5 Ų54.513%0.12628%0.28CS..Hα-helixtrans-58.7-33.6178.8730000113.8F21 V66 K67 A68 R74F21-S70 VanDerWaalsContact CD2-CA 3.49Å; F21-S70 VanDerWaalsContact CG-CB 3.43Å; V66-S70 PolarHBondContact O-N 2.83Å; K67-S70 PolarHBondContact O-N 2.81Å; K67-S70 PolarHBondContact O-OG 3.32Å; A68-S70 PolarHBondContact O-N 2.88Å; S70-R74 WeakPolarHBondContact O-CB 3.37Å; S70-R74 PolarHBondContact O-N 3.48Å; S70-R74 VanDerWaalsContact O-N 3.12Å
71Q97.9Very high98Very high109 Ų10951.2 Ų51.251%0.50926%0.263SS..Hα-helixtrans-71.1-41.2173.7-62.8-53-46.100112.1K67 A68 H69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.88Å; A68-Q71 PolarHBondContact O-N 2.94Å; H69-Q71 PolarHBondContact O-N 3.21Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 3.13Å; Q71-R74 WeakPolarHBondContact O-CB 3.2Å; Q71-R74 PolarHBondContact O-N 2.72Å; Q71-E75 PolarHBondContact O-N 2.8Å; Q71-E75 VanDerWaalsContact O-N 3.11Å
72T98Very high97.9Very high72 Ų7253.9 Ų53.944%0.44227%0.268SS..Hα-helixtrans-59.2-44.3174-60.40000111.3A68 H69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.25Å; A68-T72 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-OG1 3.29Å; H69-T72 WeakPolarHBondContact O-CA 3.33Å; H69-T72 WeakPolarHBondContact O-CB 3.28Å; H69-T72 PolarHBondContact O-N 3.06Å; T72-R74 VanDerWaalsContact C-N 3.35Å; T72-R74 PolarHBondContact O-N 2.71Å; T72-E75 PolarHBondContact O-N 3.43Å; T72-N76 WeakPolarHBondContact O-CB 3.38Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.19Å; T72-N76 PolarHBondContact O-ND2 3.1Å
73D98Very high97.9Very high0 Ų055 Ų550%027%0.272CS..Hα-helixtrans-65.7-37.5178.9-91.817.7000112.8S10 F21 H69 Q71 E75 N76 L77 L94S10-D73 WeakPolarHBondContact OG-CB 3.44Å; S10-D73 PolarHBondContact OG-OD2 3.13Å; F21-D73 HydrophobicContact CD2-CB 4.23Å; F21-D73 HydrophobicContact CE2-CB 4.36Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.5Å; H69-D73 IonicContact CD2-OD1 3.66Å; H69-D73 IonicContact CD2-OD2 2.7Å; H69-D73 IonicContact NE2-OD1 3.66Å; H69-D73 IonicContact NE2-OD2 3.81Å; H69-D73 PolarHBondContact O-N 3.27Å; Q71-D73 VanDerWaalsContact C-N 3.33Å; Q71-D73 PolarHBondContact O-N 3.13Å; D73-E75 VanDerWaalsContact C-N 3.3Å; D73-E75 PolarHBondContact O-N 3.19Å; D73-N76 PolarHBondContact O-N 3.18Å; D73-L77 WeakPolarHBondContact O-CG 3.29Å; D73-L77 PolarHBondContact O-N 3.21Å; D73-L94 HydrophobicContact CB-CD2 4.25Å
74R97.8Very high97.9Very high65 Ų6557.7 Ų57.725%0.24528%0.281CS..Hα-helixtrans-59.6-41.7172.4176.7-174.1178.7-162.1-0111.7E18 P19 S70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 3.62Å; E18-R74 IonicContact OE1-NE 3.56Å; E18-R74 IonicContact OE1-NH2 3.54Å; E18-R74 PolarHBondContact OE1-NH2 2.8Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-CZ 3.49Å; E18-R74 IonicContact OE2-NE 3.52Å; E18-R74 PolarHBondContact OE2-NE 2.8Å; E18-R74 IonicContact OE2-NH2 3.39Å; E18-R74 PolarHBondContact OE2-NH2 2.62Å; E18-R74 VanDerWaalsContact OE2-NH2 3.11Å; P19-R74 HydrophobicContact CG-CB 4.5Å; P19-R74 HydrophobicContact CG-CG 4.25Å; S70-R74 WeakPolarHBondContact O-CB 3.37Å; S70-R74 PolarHBondContact O-N 3.48Å; S70-R74 VanDerWaalsContact O-N 3.12Å; Q71-R74 WeakPolarHBondContact O-CB 3.2Å; Q71-R74 PolarHBondContact O-N 2.72Å; T72-R74 VanDerWaalsContact C-N 3.35Å; T72-R74 PolarHBondContact O-N 2.71Å; R74-R78 VanDerWaalsContact CZ-NH2 3.34Å
75E97.9Very high97.8Very high113 Ų11363 Ų6353%0.52830%0.299SS..Hα-helixtrans-68.7-43.1174.2-173.5174.3-178.700111.7Q71 T72 D73 L77 R78 I79Q71-E75 PolarHBondContact O-N 2.8Å; Q71-E75 VanDerWaalsContact O-N 3.11Å; T72-E75 PolarHBondContact O-N 3.43Å; D73-E75 VanDerWaalsContact C-N 3.3Å; D73-E75 PolarHBondContact O-N 3.19Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.99Å; E75-R78 WeakPolarHBondContact O-CB 3.05Å; E75-R78 PolarHBondContact O-N 2.97Å; E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 HydrophobicContact CG-CG1 4.47Å; E75-I79 WeakPolarHBondContact O-CG1 3.23Å; E75-I79 PolarHBondContact O-N 2.69Å
76N98.1Very high97.8Very high47 Ų4761.5 Ų61.525%0.25129%0.294SS..Hα-helixtrans-59.6-39.7178.5-72.6-24.9000112.3T72 D73 R78 I79 A80 L94T72-N76 WeakPolarHBondContact O-CB 3.38Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.19Å; T72-N76 PolarHBondContact O-ND2 3.1Å; D73-N76 PolarHBondContact O-N 3.18Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 3.27Å; N76-I79 PolarHBondContact O-N 3.09Å; N76-A80 WeakPolarHBondContact O-CB 3.5Å; N76-A80 PolarHBondContact O-N 3.37Å; N76-L94 HydrophobicContact CB-CD2 3.64Å
77L98.3Very high97.7Very high6 Ų664.9 Ų64.93%0.03132%0.318CS..Hα-helixtrans-59.3-41.6173.7-77.2166.7000111.8P19 D73 E75 A80 L81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.67Å; P19-L77 HydrophobicContact CG-CD1 3.74Å; D73-L77 WeakPolarHBondContact O-CG 3.29Å; D73-L77 PolarHBondContact O-N 3.21Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.99Å; L77-A80 PolarHBondContact O-N 3Å; L77-L81 WeakPolarHBondContact O-CG 3.22Å; L77-L81 PolarHBondContact O-N 3.13Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.25Å; L77-L94 HydrophobicContact CD2-CB 3.79Å; L77-L94 HydrophobicContact CG-CB 4.18Å; L77-Y117 HydrophobicContact CD2-CE2 4.09Å
78R97.5Very high97.5Very high118 Ų11869 Ų6945%0.44534%0.338SS..Hα-helixtrans-68.5-35.4175.6-63.8171.3-179155.1-2112.4E18 R74 E75 N76 R82E18-R78 IonicContact OE2-NH2 2.71Å; R74-R78 VanDerWaalsContact CZ-NH2 3.34Å; E75-R78 WeakPolarHBondContact O-CB 3.05Å; E75-R78 PolarHBondContact O-N 2.97Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 3.27Å; R78-R82 PolarHBondContact O-N 2.93Å
79I97.8Very high97.3Very high28 Ų2870 Ų7014%0.14435%0.347CS..Hα-helixtrans-65.8-45.8174.4-69.3166.4000110.2E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 HydrophobicContact CG-CG1 4.47Å; E75-I79 WeakPolarHBondContact O-CG1 3.23Å; E75-I79 PolarHBondContact O-N 2.69Å; N76-I79 PolarHBondContact O-N 3.09Å; I79-L81 PolarHBondContact O-N 3.1Å; I79-R82 WeakPolarHBondContact O-CB 3.4Å; I79-R82 PolarHBondContact O-N 2.83Å; I79-R82 VanDerWaalsContact O-N 3.09Å; I79-Y83 HydrophobicContact CG2-CD1 4.17Å; I79-Y83 HydrophobicContact CG2-CD2 4Å; I79-Y83 HydrophobicContact CG2-CE1 3.7Å; I79-Y83 HydrophobicContact CG2-CE2 3.5Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.5Å; I79-Y83 HydrophobicContact CG2-CG 4.31Å; I79-Y83 PolarHBondContact O-N 2.89Å
80A97.6Very high97.2Very high7 Ų769.4 Ų69.46%0.05835%0.351CS..Hα-helixtrans-59.5-45.4179.900000111.5N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.5Å; N76-A80 PolarHBondContact O-N 3.37Å; L77-A80 PolarHBondContact O-N 3Å; A80-R82 PolarHBondContact O-N 3.31Å; A80-Y83 PolarHBondContact O-N 3.4Å; A80-Y84 HydrophobicContact CB-CD2 4.49Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.15Å; A80-Y84 PolarHBondContact O-N 3.04Å; A80-Y117 HydrophobicContact CB-CD1 4.42Å; A80-Y117 HydrophobicContact CB-CD2 4.01Å; A80-Y117 HydrophobicContact CB-CE1 3.99Å; A80-Y117 HydrophobicContact CB-CE2 3.57Å; A80-Y117 HydrophobicContact CB-CG 4.42Å
81L97.5Very high97.2Very high29 Ų2972.3 Ų72.315%0.15237%0.372CS..Hα-helixtrans-50.1-44.1173.5-74.9175.9000112.3L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.22Å; L77-L81 PolarHBondContact O-N 3.13Å; L77-L81 VanDerWaalsContact O-N 3.1Å; I79-L81 PolarHBondContact O-N 3.1Å; L81-N85 WeakPolarHBondContact O-CA 3.22Å; L81-N85 PolarHBondContact O-N 2.97Å; L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 3.22Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.48Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.48Å
82R97.4Very high97.2Very high163 Ų16367.9 Ų67.962%0.61535%0.351SS*.Hα-helixtrans-70.5-41.3178.7-68.1-176.9-68.3-154.1-0.6112.5R78 I79 A80 Y84 N85R78-R82 PolarHBondContact O-N 2.93Å; I79-R82 WeakPolarHBondContact O-CB 3.4Å; I79-R82 PolarHBondContact O-N 2.83Å; I79-R82 VanDerWaalsContact O-N 3.09Å; A80-R82 PolarHBondContact O-N 3.31Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.43Å; R82-N85 PolarHBondContact O-N 2.61Å
83Y97.6Very high97.2Very high47 Ų4766.2 Ų66.218%0.18434%0.341CS..Hα-helixtrans-65.2-34.3179.6-69.7-5.8000112.5I79 A80 Y122 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.17Å; I79-Y83 HydrophobicContact CG2-CD2 4Å; I79-Y83 HydrophobicContact CG2-CE1 3.7Å; I79-Y83 HydrophobicContact CG2-CE2 3.5Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.5Å; I79-Y83 HydrophobicContact CG2-CG 4.31Å; I79-Y83 PolarHBondContact O-N 2.89Å; A80-Y83 PolarHBondContact O-N 3.4Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.48Å; Y83-A138 HydrophobicContact CD2-CB 4.39Å; Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.23Å; Y83-I141 HydrophobicContact CE1-CG2 3.99Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.29Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.5Å; Y83-K145 PolarHBondContact OH-NZ 3.39Å
84Y97.8Very high97.3Very high66 Ų6666.6 Ų66.626%0.25934%0.343SS..THydrogen-bonded Turntrans-96.83.1-179.6-69.1-72.3000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.49Å; A80-Y84 VanDerWaalsContact O-CD2 3.3Å; A80-Y84 WeakPolarHBondContact O-CD2 3.15Å; A80-Y84 PolarHBondContact O-N 3.04Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.43Å; Y84-Q86 PolarHBondContact O-N 2.84Å; Y84-Y117 AromaticContact CD2-CD1 3.76Å; Y84-Y117 HydrophobicContact CD2-CD1 3.76Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.37Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.41Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 PolarHBondContact OH-OD2 2.84Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N97Very high97.3Very high152 Ų15267.1 Ų67.181%0.81335%0.348SS*.THydrogen-bonded Turntrans5241.1-176-55.3-61.5000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.22Å; L81-N85 PolarHBondContact O-N 2.97Å; R82-N85 PolarHBondContact O-N 2.61Å
86Q97.3Very high97.3Very high64 Ų6462.3 Ų62.330%0.29933%0.326SS..  trans-91155.7-177.4-71.8165.6-38.800112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 3.22Å; Y84-Q86 PolarHBondContact O-N 2.84Å; Q86-H92 VanDerWaalsContact CD-CE1 3.42Å; Q86-H92 PolarHBondContact NE2-CE1 2.84Å; Q86-Y117 PolarHBondContact OE1-OH 2.91Å
87S95.8Very high97.4Very high80 Ų8061.1 Ų61.156%0.55932%0.319SS*.  trans-75.8144.6177.2178.30000111.9A89 G90S87-A89 PolarHBondContact O-N 2.91Å; S87-A89 PolarHBondContact OG-N 3.49Å; S87-G90 PolarHBondContact O-N 3.09Å
88E93.8Very high97.4Very high165 Ų16562.8 Ų62.877%0.77133%0.326SS*.THydrogen-bonded Turntrans-67.6-11.6172.6-61.3-172.6174.200113.8P14 G90P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.43Å; P14-E88 WeakPolarHBondContact CG-O 3.32Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A94.5Very high97.5Very high81 Ų8157.1 Ų57.167%0.66931%0.305SS*.THydrogen-bonded Turntrans-77.8-17.2177.400000113S87S87-A89 PolarHBondContact O-N 2.91Å; S87-A89 PolarHBondContact OG-N 3.49Å
90G95.1Very high97.5Very high27 Ų2755.8 Ų55.828%0.27830%0.298SS..SBendtrans-77.9140.6-178.600000113.4P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.39Å; S87-G90 PolarHBondContact O-N 3.09Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 3.1Å
91S97.9Very high97.6Very high79 Ų7956.9 Ų56.955%0.55230%0.303SS*.  trans-81.4129.6164.5-179.30000108.7S12S12-S91 PolarHBondContact O-OG 3.17Å
92H98.6Very high97.6Very high16 Ų1655.5 Ų55.57%0.07430%0.296CS..  trans-130.8151.8-177.3-66.2-78.7000110.7V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.4Å; S12-H92 PolarHBondContact N-O 3.46Å; S12-H92 PolarHBondContact OG-N 2.99Å; S12-H92 PolarHBondContact OG-O 3.34Å; L77-H92 HydrophobicContact CD2-CB 4.25Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.48Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.48Å; Q86-H92 VanDerWaalsContact CD-CE1 3.42Å; Q86-H92 PolarHBondContact NE2-CE1 2.84Å; G90-H92 PolarHBondContact O-CD2 3.1Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 WeakPolarHBondContact CB-OH 3.33Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.85Å; H92-Y117 PolarHBondContact ND1-OH 2.79Å; H92-D118 VanDerWaalsContact CA-OD1 3.22Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.16Å; H92-D118 IonicContact CE1-OD2 3.07Å; H92-D118 IonicContact CG-OD1 2.63Å; H92-D118 IonicContact CG-OD2 3.62Å; H92-D118 IonicContact ND1-OD1 3.94Å; H92-D118 IonicContact ND1-OD2 3.11Å; H92-D118 PolarHBondContact ND1-OD2 3.3Å
93T98.8Very high97.6Very high37 Ų3748.2 Ų48.223%0.22727%0.271CS..EExtended strand (participates in β ladder)trans-121.4128.6-176-54.30000110.4T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.97Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 WeakPolarHBondContact O-CA 3.41Å; V11-T93 HydrophobicContact CG2-CG2 4.25Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 WeakPolarHBondContact O-CD2 3.32Å; T93-D118 PolarHBondContact N-OD1 3.01Å; T93-D118 PolarHBondContact O-N 3.23Å
94L98.8Very high97.4Very high9 Ų951.8 Ų51.85%0.04730%0.303CS..EExtended strand (participates in β ladder)trans-113.4129.2168.3-176.769.2000108.1T9 S10 D73 N76 L77 Y115 Y117T9-L94 WeakPolarHBondContact CA-O 3.48Å; S10-L94 PolarHBondContact N-O 2.88Å; S10-L94 PolarHBondContact O-N 3.36Å; D73-L94 HydrophobicContact CB-CD2 4.25Å; N76-L94 HydrophobicContact CB-CD2 3.64Å; L77-L94 HydrophobicContact CD2-CB 3.79Å; L77-L94 HydrophobicContact CG-CB 4.18Å; L94-Y115 HydrophobicContact CD1-CD1 4.07Å; L94-Y115 HydrophobicContact CG-CD1 4.36Å; L94-Y117 HydrophobicContact CD1-CD2 4.4Å
95Q98.8Very high97.2Very high76 Ų7652.6 Ų52.636%0.35531%0.312SS..EExtended strand (participates in β ladder)trans-123.5144.5177.7-63172.6-86.800109.4S8 T9 T93 Y115 A116S8-Q95 WeakPolarHBondContact O-CA 3.21Å; T9-Q95 HydrophobicContact CG2-CG 4.11Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 WeakPolarHBondContact O-CA 3.3Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 2.84Å; Q95-A116 PolarHBondContact O-N 3.3Å
96M98.5Very high97.1Very high11 Ų1146 Ų465%0.05428%0.279CS..EExtended strand (participates in β ladder)trans-129.3143.4170.4-165.6-160.8-4100110F7 S8 H69 F98 Q114 Y115F7-M96 WeakPolarHBondContact CA-O 3.43Å; S8-M96 PolarHBondContact N-O 2.89Å; S8-M96 PolarHBondContact O-N 3.36Å; S8-M96 WeakPolarHBondContact OG-CB 3.34Å; H69-M96 WeakPolarHBondContact CE1-CE 3.44Å; H69-M96 WeakPolarHBondContact NE2-CE 3.49Å; M96-F98 HydrophobicContact CG-CD1 4.5Å; M96-F98 HydrophobicContact SD-CD1 3.59Å; M96-F98 VanDerWaalsContact SD-CD1 3.59Å; M96-F98 HydrophobicContact SD-CE1 4.2Å; M96-F98 HydrophobicContact SD-CG 4.47Å; M96-Q114 WeakPolarHBondContact CA-O 3.4Å; M96-Q114 WeakPolarHBondContact CG-O 3.48Å; M96-Y115 HydrophobicContact CB-CD1 4.1Å; M96-Y115 HydrophobicContact CB-CE1 4.06Å; M96-Y115 HydrophobicContact CB-CG 4.5Å; M96-Y115 HydrophobicContact CE-CE1 3.51Å; M96-Y115 HydrophobicContact CE-CE2 4.18Å; M96-Y115 WeakPolarHBondContact CE-OH 3.39Å; M96-Y115 HydrophobicContact CG-CD1 4.14Å; M96-Y115 HydrophobicContact CG-CD2 4.02Å; M96-Y115 HydrophobicContact CG-CE1 3.92Å; M96-Y115 HydrophobicContact CG-CE2 3.69Å; M96-Y115 HydrophobicContact CG-CG 4.23Å; M96-Y115 HydrophobicContact SD-CE1 4.3Å; M96-Y115 HydrophobicContact SD-CE2 3.98Å
97M98.7Very high97.1Very high22 Ų2250.8 Ų50.811%0.10830%0.295CS..EExtended strand (participates in β ladder)trans-128.5131.3162.6-175.7-80.7-72.700109.3Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.38Å; F7-M97 HydrophobicContact CD1-CB 3.98Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.14Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.07Å; M97-Y112 HydrophobicContact CE-CD1 4.15Å; M97-Y112 HydrophobicContact CE-CG 4.08Å; M97-Y112 HydrophobicContact SD-CG 4.39Å; M97-H113 WeakPolarHBondContact O-CA 3.3Å; M97-Q114 HydrophobicContact CB-CG 4.21Å; M97-Q114 HydrophobicContact CE-CG 4.05Å; M97-Q114 PolarHBondContact N-O 3.02Å; M97-Q114 PolarHBondContact O-N 2.98Å
98F98.7Very high97.2Very high41 Ų4149.9 Ų49.918%0.1828%0.281CS..EExtended strand (participates in β ladder)trans-143.6158.5170.272.8-85.9000111.1R5 Y6 M96 Y112 H113 Y158R5-F98 WeakPolarHBondContact CA-O 3.4Å; Y6-F98 VanDerWaalsContact CB-CE1 3.48Å; Y6-F98 HydrophobicContact CD2-CD2 4.47Å; Y6-F98 AromaticContact CD2-CE2 3.69Å; Y6-F98 HydrophobicContact CD2-CE2 3.69Å; Y6-F98 AromaticContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CD2-CZ 3.73Å; Y6-F98 HydrophobicContact CE2-CE2 4.45Å; Y6-F98 HydrophobicContact CG-CE1 4.2Å; Y6-F98 HydrophobicContact CG-CE2 4.17Å; Y6-F98 AromaticContact CG-CZ 3.73Å; Y6-F98 HydrophobicContact CG-CZ 3.73Å; Y6-F98 PolarHBondContact N-O 2.9Å; Y6-F98 PolarHBondContact O-N 2.87Å; Y6-F98 VanDerWaalsContact O-N 3.11Å; M96-F98 HydrophobicContact CG-CD1 4.5Å; M96-F98 HydrophobicContact SD-CD1 3.59Å; M96-F98 VanDerWaalsContact SD-CD1 3.59Å; M96-F98 HydrophobicContact SD-CE1 4.2Å; M96-F98 HydrophobicContact SD-CG 4.47Å; F98-Y112 WeakPolarHBondContact CA-O 3.3Å; F98-Y112 VanDerWaalsContact CB-O 3.28Å; F98-Y112 WeakPolarHBondContact CB-O 3.36Å; F98-H113 HydrophobicContact CB-CB 4.23Å; F98-Y158 AromaticContact CD2-CE1 3.81Å; F98-Y158 HydrophobicContact CD2-CE1 3.81Å; F98-Y158 AromaticContact CE2-CE1 3.65Å; F98-Y158 HydrophobicContact CE2-CE1 3.65Å; F98-Y158 AromaticContact CE2-CZ 3.88Å
99G98.7Very high97.4Very high0 Ų047.1 Ų47.10%027%0.271CS..EExtended strand (participates in β ladder)trans156.7-175.9-179.700000113.6M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 2.97Å; G99-G111 CarbonylContact O-C 3.54Å; G99-G111 WeakPolarHBondContact O-CA 3.22Å; G99-Y112 PolarHBondContact N-O 2.88Å; G99-Y112 PolarHBondContact O-N 3.12Å; G99-L159 WeakPolarHBondContact O-CD2 3.45Å
100C98.8Very high97.6Very high0 Ų047.7 Ų47.70%026%0.256CS..EExtended strand (participates in β ladder)trans-133.2149.9-173.753.90000111.5S3 M4 F108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.42Å; M4-C100 PolarHBondContact N-O 2.64Å; M4-C100 PolarHBondContact O-N 2.9Å; C100-F108 HydrophobicContact CB-CD2 4.33Å; C100-F108 HydrophobicContact CB-CE2 4.09Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.46Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 2.81Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.83Å; C100-V164 HydrophobicContact CB-CG2 4.41Å
101D98.7Very high97.8Very high29 Ų2946.6 Ų46.616%0.15524%0.244CC..EExtended strand (participates in β ladder)trans-111139.9170.8-59.6-15.2000109.1H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.35Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.42Å; R5-D101 IonicContact CZ-OD1 3.64Å; R5-D101 IonicContact NE-OD1 2.69Å; R5-D101 PolarHBondContact NE-OD1 3.28Å; R5-D101 IonicContact NH2-OD1 3.83Å; R5-D101 PolarHBondContact NH2-OD1 2.96Å; R5-D101 IonicContact NH2-OD2 2.74Å; R5-D101 PolarHBondContact NH2-OD2 3.06Å; D101-L109 HydrophobicContact CB-CB 4.43Å; D101-L109 PolarHBondContact O-N 3.28Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.09Å; D101-R110 PolarHBondContact O-N 3.21Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.32Å; D101-Y112 PolarHBondContact OD2-OH 3.5Å
102V98.6Very high97.8Very high1 Ų144.8 Ų44.81%0.00623%0.226CC..EExtended strand (participates in β ladder)trans-125.5146.7176.8-60.40000112.1S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.42Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.31Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.11Å; H2-V102 PolarHBondContact O-N 2.63Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.39Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 3.97Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; V102-L167 HydrophobicContact CB-CD2 4.37Å; V102-L167 HydrophobicContact CG1-CD2 3.95Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.4Very high97.8Very high10 Ų1044.4 Ų44.410%0.10322%0.224CC..  trans-68173.7173.700000112.2D105 G106 R107G103-D105 PolarHBondContact O-N 2.89Å; G103-G106 WeakPolarHBondContact O-CA 3.25Å; G103-G106 PolarHBondContact O-N 2.9Å; G103-R107 PolarHBondContact N-O 3.33Å
104S93.4Very high97.8Very high122 Ų12246 Ų4685%0.85323%0.229SC*.THydrogen-bonded Turntrans-62-23.9172.449.10000112.9G106S104-G106 PolarHBondContact O-N 3.44Å
105D94.2Very high97.8Very high82 Ų8246.6 Ų46.644%0.43923%0.231SC..THydrogen-bonded Turntrans-84.15.5171.967.9-7.8000113.3G103 R107G103-D105 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact O-N 3Å; D105-R107 WeakPolarHBondContact OD1-CB 3.11Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 WeakPolarHBondContact OD2-CD 3.34Å; D105-R107 WeakPolarHBondContact OD2-CG 3.2Å; D105-R107 IonicContact OD2-CZ 2.68Å; D105-R107 IonicContact OD2-NE 3.52Å; D105-R107 PolarHBondContact OD2-NE 2.88Å; D105-R107 IonicContact OD2-NH1 2.76Å; D105-R107 IonicContact OD2-NH2 3.53Å; D105-R107 PolarHBondContact OD2-NH2 2.89Å
106G94.3Very high97.8Very high13 Ų1343.8 Ų43.813%0.13422%0.22CC..  trans72.43.9-179.100000114.5G103 S104 R168G103-G106 WeakPolarHBondContact O-CA 3.25Å; G103-G106 PolarHBondContact O-N 2.9Å; S104-G106 PolarHBondContact O-N 3.44Å; G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 2.05Å; G106-R168 PolarHBondContact O-NH2 3.3Å
107R97.3Very high97.8Very high166 Ų16643.8 Ų43.863%0.62622%0.22SC*.  trans-76147.7179.4-64.3-174.8-145.8159.618.9111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.39Å; G103-R107 PolarHBondContact N-O 3.33Å; D105-R107 PolarHBondContact O-N 3Å; D105-R107 WeakPolarHBondContact OD1-CB 3.11Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 WeakPolarHBondContact OD2-CD 3.34Å; D105-R107 WeakPolarHBondContact OD2-CG 3.2Å; D105-R107 IonicContact OD2-CZ 2.68Å; D105-R107 IonicContact OD2-NE 3.52Å; D105-R107 PolarHBondContact OD2-NE 2.88Å; D105-R107 IonicContact OD2-NH1 2.76Å; D105-R107 IonicContact OD2-NH2 3.53Å; D105-R107 PolarHBondContact OD2-NH2 2.89Å; R107-L109 PolarHBondContact O-N 2.79Å
108F98.4Very high97.8Very high60 Ų6045.8 Ų45.826%0.26323%0.231SC..EExtended strand (participates in β ladder)trans-55.8128.6174.5-178.3-97.9000111C100 R110 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.33Å; C100-F108 HydrophobicContact CB-CE2 4.09Å; F108-R110 VanDerWaalsContact CE2-C 3.49Å; F108-R110 VanDerWaalsContact CE2-O 3.31Å; F108-R110 WeakPolarHBondContact CE2-O 3.07Å; F108-L129 HydrophobicContact CE1-CD1 3.93Å; F108-L129 HydrophobicContact CZ-CD1 3.65Å; F108-L159 WeakPolarHBondContact CD2-O 3.45Å; F108-L159 HydrophobicContact CE2-CB 4.36Å; F108-L159 WeakPolarHBondContact CE2-O 3.41Å; F108-E160 HydrophobicContact CD1-CG 4.33Å; F108-E160 HydrophobicContact CE1-CG 4.24Å; F108-E160 HydrophobicContact CZ-CG 4.35Å; F108-V164 HydrophobicContact CB-CG2 4.09Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.4Å
109L98Very high97.8Very high107 Ų10746.6 Ų46.656%0.5625%0.251SS*.EExtended strand (participates in β ladder)trans-107.3-50.1173.2-66.6179.5000111.2D101 R107D101-L109 HydrophobicContact CB-CB 4.43Å; D101-L109 PolarHBondContact O-N 3.28Å; R107-L109 PolarHBondContact O-N 2.79Å
110R97.9Very high97.7Very high94 Ų9454.2 Ų54.236%0.35528%0.284SS..EExtended strand (participates in β ladder)trans-155.5151.5-172.6-172.4164170.7149.2-6.8111.3C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.46Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.09Å; D101-R110 PolarHBondContact O-N 3.21Å; F108-R110 VanDerWaalsContact CE2-C 3.49Å; F108-R110 VanDerWaalsContact CE2-O 3.31Å; F108-R110 WeakPolarHBondContact CE2-O 3.07Å; R110-Y112 HydrophobicContact CB-CE2 4.3Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.49Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.95Å; R110-Y112 PolarHBondContact NE-OH 2.83Å; R110-E127 WeakPolarHBondContact CD-OE1 3.35Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 IonicContact CZ-OE2 3.91Å; R110-E127 IonicContact NE-OE1 2.72Å; R110-E127 IonicContact NH1-OE1 3.48Å; R110-E127 PolarHBondContact NH1-OE1 2.99Å; R110-E127 IonicContact NH1-OE2 3.54Å; R110-E127 PolarHBondContact NH1-OE2 3.23Å
111G98.4Very high97.7Very high4 Ų460.2 Ų60.24%0.04132%0.316CS..EExtended strand (participates in β ladder)trans-129.7152.2177.700000110.9G99G99-G111 CarbonylContact O-C 3.54Å; G99-G111 WeakPolarHBondContact O-CA 3.22Å
112Y98.6Very high97.7Very high40 Ų4059.8 Ų59.816%0.15731%0.312CS..EExtended strand (participates in β ladder)trans-133142-176.5-52.3-95.7000109.6M97 F98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.15Å; M97-Y112 HydrophobicContact CE-CG 4.08Å; M97-Y112 HydrophobicContact SD-CG 4.39Å; F98-Y112 WeakPolarHBondContact CA-O 3.3Å; F98-Y112 VanDerWaalsContact CB-O 3.28Å; F98-Y112 WeakPolarHBondContact CB-O 3.36Å; G99-Y112 PolarHBondContact N-O 2.88Å; G99-Y112 PolarHBondContact O-N 3.12Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.32Å; D101-Y112 PolarHBondContact OD2-OH 3.5Å; R110-Y112 HydrophobicContact CB-CE2 4.3Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.49Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.95Å; R110-Y112 PolarHBondContact NE-OH 2.83Å
113H98.6Very high97.8Very high8 Ų859.9 Ų59.94%0.03731%0.313CS..EExtended strand (participates in β ladder)trans-159.4101.4168.4-177-86.3000108.4M97 F98 Y115 L125 W132M97-H113 WeakPolarHBondContact O-CA 3.3Å; F98-H113 HydrophobicContact CB-CB 4.23Å; H113-Y115 AromaticContact CE1-CE2 3.46Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.46Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.23Å; H113-Y115 AromaticContact ND1-CE2 3.94Å; H113-L125 HydrophobicContact CB-CB 4.05Å; H113-L125 HydrophobicContact CB-CD2 4.2Å; H113-L125 WeakPolarHBondContact O-CB 3.5Å; H113-L125 PolarHBondContact O-N 3.49Å; H113-W132 AromaticContact CE1-CH2 4Å; H113-W132 AromaticContact ND1-CH2 3.54Å; H113-W132 AromaticContact ND1-CZ3 3.65Å
114Q98.7Very high97.8Very high70 Ų7060.8 Ų60.833%0.32732%0.319SS..EExtended strand (participates in β ladder)trans-142.4148.7-170.963.6-168.348.500111.9M96 M97 I123 A124M96-Q114 WeakPolarHBondContact CA-O 3.4Å; M96-Q114 WeakPolarHBondContact CG-O 3.48Å; M97-Q114 HydrophobicContact CB-CG 4.21Å; M97-Q114 HydrophobicContact CE-CG 4.05Å; M97-Q114 PolarHBondContact N-O 3.02Å; M97-Q114 PolarHBondContact O-N 2.98Å; Q114-I123 CarbonylContact C-O 3.58Å; Q114-I123 WeakPolarHBondContact CA-O 3.3Å; Q114-A124 HydrophobicContact CB-CB 3.78Å
115Y98.8Very high98.1Very high23 Ų2355.6 Ų55.69%0.0928%0.282CS..EExtended strand (participates in β ladder)trans-122.3147.4178.2-69.9-109.8000110.7L94 Q95 M96 H113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.07Å; L94-Y115 HydrophobicContact CG-CD1 4.36Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 WeakPolarHBondContact O-CA 3.3Å; M96-Y115 HydrophobicContact CB-CD1 4.1Å; M96-Y115 HydrophobicContact CB-CE1 4.06Å; M96-Y115 HydrophobicContact CB-CG 4.5Å; M96-Y115 HydrophobicContact CE-CE1 3.51Å; M96-Y115 HydrophobicContact CE-CE2 4.18Å; M96-Y115 WeakPolarHBondContact CE-OH 3.39Å; M96-Y115 HydrophobicContact CG-CD1 4.14Å; M96-Y115 HydrophobicContact CG-CD2 4.02Å; M96-Y115 HydrophobicContact CG-CE1 3.92Å; M96-Y115 HydrophobicContact CG-CE2 3.69Å; M96-Y115 HydrophobicContact CG-CG 4.23Å; M96-Y115 HydrophobicContact SD-CE1 4.3Å; M96-Y115 HydrophobicContact SD-CE2 3.98Å; H113-Y115 AromaticContact CE1-CE2 3.46Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.46Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.23Å; H113-Y115 AromaticContact ND1-CE2 3.94Å; Y115-Y122 WeakPolarHBondContact O-CB 3.47Å; Y115-Y122 PolarHBondContact O-N 3.36Å; Y115-I123 HydrophobicContact CD2-CG2 4.2Å; Y115-I123 PolarHBondContact N-O 2.98Å; Y115-I123 PolarHBondContact O-N 2.93Å; Y115-W146 AromaticContact CD2-CH2 3.92Å; Y115-W146 HydrophobicContact CD2-CH2 3.92Å; Y115-W146 AromaticContact CE2-CH2 3.53Å; Y115-W146 HydrophobicContact CE2-CH2 3.53Å; Y115-W146 HydrophobicContact CE2-CZ2 4.39Å; Y115-W146 HydrophobicContact CE2-CZ3 4.38Å
116A98.9Very high98.3Very high16 Ų1656 Ų5613%0.13228%0.28CS..EExtended strand (participates in β ladder)trans-124.3145.3167.100000110.3Q95 K120Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 2.84Å; Q95-A116 PolarHBondContact O-N 3.3Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.8Very high98.4Very high12 Ų1261.3 Ų61.35%0.04730%0.301CS..EExtended strand (participates in β ladder)trans-122.9127175.2-175.5-116.2000109.5L77 A80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.09Å; A80-Y117 HydrophobicContact CB-CD1 4.42Å; A80-Y117 HydrophobicContact CB-CD2 4.01Å; A80-Y117 HydrophobicContact CB-CE1 3.99Å; A80-Y117 HydrophobicContact CB-CE2 3.57Å; A80-Y117 HydrophobicContact CB-CG 4.42Å; Y84-Y117 AromaticContact CD2-CD1 3.76Å; Y84-Y117 HydrophobicContact CD2-CD1 3.76Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 2.91Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 WeakPolarHBondContact CB-OH 3.33Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.85Å; H92-Y117 PolarHBondContact ND1-OH 2.79Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 WeakPolarHBondContact O-CD2 3.32Å; L94-Y117 HydrophobicContact CD1-CD2 4.4Å; Y117-G119 PolarHBondContact O-N 2.82Å; Y117-K120 PolarHBondContact N-O 2.63Å; Y117-K120 PolarHBondContact O-N 2.78Å
118D98.4Very high98.5Very high63 Ų6357.1 Ų57.134%0.33729%0.291SS..THydrogen-bonded Turntrans48.441.9-174.2-66.5-23.2000113.4H92 T93 K120H92-D118 VanDerWaalsContact CA-OD1 3.22Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.16Å; H92-D118 IonicContact CE1-OD2 3.07Å; H92-D118 IonicContact CG-OD1 2.63Å; H92-D118 IonicContact CG-OD2 3.62Å; H92-D118 IonicContact ND1-OD1 3.94Å; H92-D118 IonicContact ND1-OD2 3.11Å; H92-D118 PolarHBondContact ND1-OD2 3.3Å; T93-D118 PolarHBondContact N-OD1 3.01Å; T93-D118 PolarHBondContact O-N 3.23Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.85Å
119G97.9Very high98.4Very high58 Ų5854.5 Ų54.560%0.59828%0.28SS*.THydrogen-bonded Turntrans76.97.3177.500000115.3Y117Y117-G119 PolarHBondContact O-N 2.82Å
120K98.6Very high98.4Very high160 Ų16057.5 Ų57.570%0.69628%0.284SS*.EExtended strand (participates in β ladder)trans-113.8143.4176.4-62.8179.6-177.3176.60110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 2.63Å; Y117-K120 PolarHBondContact O-N 2.78Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.85Å; K120-Y122 PolarHBondContact O-N 3Å
121D98.7Very high98.4Very high126 Ų12654.4 Ų54.467%0.67428%0.276SS*.EExtended strand (participates in β ladder)trans-50.8134.3172.9-71.4-19.8000110.6A135D121-A135 HydrophobicContact CB-CB 4.38Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å
122Y98.8Very high98.4Very high20 Ų2054.3 Ų54.38%0.07828%0.275CS..EExtended strand (participates in β ladder)trans-112.6-64.6179.2-179.3-108.1000110.3Y83 Y84 Y115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.48Å; Y84-Y122 HydrophobicContact CE2-CD2 4.37Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.26Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; Y115-Y122 WeakPolarHBondContact O-CB 3.47Å; Y115-Y122 PolarHBondContact O-N 3.36Å; K120-Y122 PolarHBondContact O-N 3Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 3.18Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 2.93Å; Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.37Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.16Å; Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 3.05Å
123I98.8Very high98.4Very high3 Ų356 Ų562%0.01529%0.29CS..EExtended strand (participates in β ladder)trans-148.1139.6179-161.1173.7000110.5Q114 Y115 W132 T133 T142 K143 W146Q114-I123 CarbonylContact C-O 3.58Å; Q114-I123 WeakPolarHBondContact CA-O 3.3Å; Y115-I123 HydrophobicContact CD2-CG2 4.2Å; Y115-I123 PolarHBondContact N-O 2.98Å; Y115-I123 PolarHBondContact O-N 2.93Å; I123-W132 HydrophobicContact CD1-CB 4.26Å; I123-W132 HydrophobicContact CD1-CD2 4.46Å; I123-W132 HydrophobicContact CD1-CE3 4.3Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.46Å; I123-T133 WeakPolarHBondContact CG1-O 3.47Å; I123-T142 HydrophobicContact CD1-CG2 3.99Å; I123-K143 HydrophobicContact CD1-CB 3.91Å; I123-W146 HydrophobicContact CD1-CE3 4.01Å; I123-W146 HydrophobicContact CD1-CZ3 4.23Å; I123-W146 HydrophobicContact CG2-CH2 4Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å
124A98.8Very high98.4Very high29 Ų2956.4 Ų56.424%0.2429%0.294CS..EExtended strand (participates in β ladder)trans-135.7137-18000000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.78Å; A124-W132 WeakPolarHBondContact O-CA 3.42Å; A124-T133 PolarHBondContact N-O 2.94Å; A124-T133 PolarHBondContact O-N 3.5Å
125L98.8Very high98.4Very high13 Ų1356 Ų567%0.06830%0.302CS..EExtended strand (participates in β ladder)trans-68.6128.8167.9-173.263.8000108.2H113 L129 W132 A152 R155 L159H113-L125 HydrophobicContact CB-CB 4.05Å; H113-L125 HydrophobicContact CB-CD2 4.2Å; H113-L125 WeakPolarHBondContact O-CB 3.5Å; H113-L125 PolarHBondContact O-N 3.49Å; L125-L129 HydrophobicContact CD2-CB 4.38Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 4.04Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.13Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.9Å; L125-W132 HydrophobicContact CD1-CZ3 4.16Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-R155 HydrophobicContact CD2-CB 4.04Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å
126K98.6Very high98.4Very high92 Ų9257.7 Ų57.740%0.431%0.313SS..  trans-71.6164.1176.8-63.5-163.3-157.5167.10110.8D128 L129 S131 T133K126-D128 PolarHBondContact O-N 3.27Å; K126-D128 VanDerWaalsContact O-N 3.1Å; K126-L129 WeakPolarHBondContact O-CA 3.28Å; K126-L129 PolarHBondContact O-N 2.91Å; K126-S131 WeakPolarHBondContact CB-O 3.3Å; K126-S131 VanDerWaalsContact CD-OG 3.24Å; K126-S131 WeakPolarHBondContact CD-OG 3Å; K126-S131 WeakPolarHBondContact CE-OG 3.4Å; K126-S131 WeakPolarHBondContact CG-O 3.47Å; K126-S131 PolarHBondContact N-O 2.85Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.42Å; K126-T133 WeakPolarHBondContact CG-OG1 3.35Å
127E97.6Very high98.4Very high124 Ų12463.8 Ų63.858%0.57934%0.341SS*.THydrogen-bonded Turntrans-59.8-21.3178.4-172.3165.3-149.900113.5R110 L129R110-E127 WeakPolarHBondContact CD-OE1 3.35Å; R110-E127 IonicContact CZ-OE1 3.5Å; R110-E127 IonicContact CZ-OE2 3.91Å; R110-E127 IonicContact NE-OE1 2.72Å; R110-E127 IonicContact NH1-OE1 3.48Å; R110-E127 PolarHBondContact NH1-OE1 2.99Å; R110-E127 IonicContact NH1-OE2 3.54Å; R110-E127 PolarHBondContact NH1-OE2 3.23Å; E127-L129 PolarHBondContact O-N 2.82Å
128D97.6Very high98.3Very high78 Ų7863.7 Ų63.742%0.41734%0.342SS..THydrogen-bonded Turntrans-69.4-10.117268.113.3000114.2K126 R130 S131K126-D128 PolarHBondContact O-N 3.27Å; K126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 WeakPolarHBondContact O-CG 3.25Å; D128-R130 PolarHBondContact O-N 3.41Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-N 2.77Å; D128-S131 PolarHBondContact OD1-OG 3.19Å; D128-S131 PolarHBondContact OD2-OG 2.77Å
129L98.2Very high98.3Very high5 Ų560.7 Ų60.73%0.02633%0.326CS..SBendtrans53.324.2-174.8-51.8-179.7000114.5F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.93Å; F108-L129 HydrophobicContact CZ-CD1 3.65Å; L125-L129 HydrophobicContact CD2-CB 4.38Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; K126-L129 WeakPolarHBondContact O-CA 3.28Å; K126-L129 PolarHBondContact O-N 2.91Å; E127-L129 PolarHBondContact O-N 2.82Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.9Å; L129-R156 HydrophobicContact CD1-CG 4.03Å; L129-L159 HydrophobicContact CD2-CD1 4.01Å; L129-E160 HydrophobicContact CD1-CG 4.04Å
130R97.6Very high98.3Very high170 Ų17060.7 Ų60.764%0.64231%0.31SS*.SBendtrans-129.6-29.5-174.7-70.8173.2-171.1-154.33.4112.5D128 A152D128-R130 WeakPolarHBondContact O-CG 3.25Å; D128-R130 PolarHBondContact O-N 3.41Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 2.9Å; R130-A152 WeakPolarHBondContact O-CB 3.49Å
131S97.8Very high98.3Very high29 Ų2956 Ų5620%0.20329%0.292CS..  trans-123.1159.7-175.573.20000112.4K126 D128K126-S131 WeakPolarHBondContact CB-O 3.3Å; K126-S131 VanDerWaalsContact CD-OG 3.24Å; K126-S131 WeakPolarHBondContact CD-OG 3Å; K126-S131 WeakPolarHBondContact CE-OG 3.4Å; K126-S131 WeakPolarHBondContact CG-O 3.47Å; K126-S131 PolarHBondContact N-O 2.85Å; D128-S131 PolarHBondContact OD1-N 2.77Å; D128-S131 PolarHBondContact OD1-OG 3.19Å; D128-S131 PolarHBondContact OD2-OG 2.77Å
132W98.8Very high98.3Very high2 Ų250.8 Ų50.81%0.00827%0.265CS..EExtended strand (participates in β ladder)trans-114.6141.3-176.1-58.892.6000111.9H113 I123 A124 L125 K143 W146 E151 A152 R155H113-W132 AromaticContact CE1-CH2 4Å; H113-W132 AromaticContact ND1-CH2 3.54Å; H113-W132 AromaticContact ND1-CZ3 3.65Å; I123-W132 HydrophobicContact CD1-CB 4.26Å; I123-W132 HydrophobicContact CD1-CD2 4.46Å; I123-W132 HydrophobicContact CD1-CE3 4.3Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; A124-W132 WeakPolarHBondContact O-CA 3.42Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 4.04Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.13Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.9Å; L125-W132 HydrophobicContact CD1-CZ3 4.16Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-K143 HydrophobicContact CB-CD 4.19Å; W132-K143 HydrophobicContact CB-CG 4.11Å; W132-K143 WeakPolarHBondContact O-CE 3.48Å; W132-K143 PolarHBondContact O-NZ 3.02Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.37Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 3.98Å; W132-W146 HydrophobicContact CZ2-CZ3 3.98Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-E151 HydrophobicContact CZ2-CB 4.21Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; W132-R155 HydrophobicContact CH2-CG 4.26Å
133T98.7Very high98.3Very high76 Ų7651.6 Ų51.647%0.46627%0.269SS..EExtended strand (participates in β ladder)trans-98.9123.2163.7-60.80000108.2I123 A124 K126I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.46Å; I123-T133 WeakPolarHBondContact CG1-O 3.47Å; A124-T133 PolarHBondContact N-O 2.94Å; A124-T133 PolarHBondContact O-N 3.5Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.42Å; K126-T133 WeakPolarHBondContact CG-OG1 3.35Å
134A98.6Very high98.3Very high16 Ų1658.9 Ų58.913%0.13230%0.296CS..EExtended strand (participates in β ladder)trans-108.7133175.600000108.8A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 4.19Å; A134-K143 HydrophobicContact CB-CB 4.29Å; A134-K143 HydrophobicContact CB-CD 4.21Å
135A98.4Very high98.3Very high60 Ų6063 Ų6350%0.49631%0.309SS..SBendtrans-75.5-32-172.900000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.38Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 3.18Å
136D98.2Very high98.2Very high60 Ų6064.5 Ų64.532%0.32131%0.313SS..SBendtrans-149.7-176.5-177.465.628.1000112.8Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.41Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 PolarHBondContact OH-OD2 2.84Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.05Å; D136-A138 WeakPolarHBondContact OD1-CA 3.4Å; D136-A138 WeakPolarHBondContact OD1-CB 3.32Å; D136-A138 PolarHBondContact OD1-N 3.36Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 3.25Å; D136-Q140 VanDerWaalsContact O-CG 3.3Å; D136-Q140 WeakPolarHBondContact O-CG 3.29Å; D136-Q140 PolarHBondContact O-N 3.36Å
137M97.8Very high98.2Very high144 Ų14464.5 Ų64.571%0.70932%0.315SS*.Hα-helixtrans-64.5-28.3-179.2-69.6-58.7-62.900114
138A97.7Very high98.3Very high9 Ų962.8 Ų62.87%0.07432%0.322CS..Hα-helixtrans-70.8-47.217500000110.1Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.39Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.88Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 2.93Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.05Å; D136-A138 WeakPolarHBondContact OD1-CA 3.4Å; D136-A138 WeakPolarHBondContact OD1-CB 3.32Å; D136-A138 PolarHBondContact OD1-N 3.36Å; A138-Q140 PolarHBondContact O-N 2.89Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 2.63Å
139A98.4Very high98.3Very high0 Ų061.6 Ų61.60%032%0.323CS..Hα-helixtrans-61.5-30.2175.100000113.2Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.37Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.16Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 3.25Å; A139-I141 PolarHBondContact O-N 3.45Å; A139-T142 PolarHBondContact O-N 2.62Å; A139-T142 VanDerWaalsContact O-N 3.16Å; A139-K143 PolarHBondContact O-N 3.33Å
140Q98.6Very high98.3Very high59 Ų5969 Ų6928%0.27635%0.35SS..Hα-helixtrans-60.5-30.7172.6-69.5-71.4-1600112.5A134 D136 A138 K143 R144A134-Q140 HydrophobicContact CB-CG 4.19Å; D136-Q140 VanDerWaalsContact O-CG 3.3Å; D136-Q140 WeakPolarHBondContact O-CG 3.29Å; D136-Q140 PolarHBondContact O-N 3.36Å; A138-Q140 PolarHBondContact O-N 2.89Å; Q140-K143 PolarHBondContact O-N 3.12Å; Q140-R144 WeakPolarHBondContact O-CG 3.04Å; Q140-R144 PolarHBondContact O-N 3.26Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.4Very high98.3Very high61 Ų6162.7 Ų62.731%0.31333%0.328SS..Hα-helixtrans-66.6-45.9175.2-55.5170.7000109.8Y83 A138 A139 R144 K145Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.23Å; Y83-I141 HydrophobicContact CE1-CG2 3.99Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.29Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.5Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 2.63Å; A139-I141 PolarHBondContact O-N 3.45Å; I141-R144 PolarHBondContact O-N 3.17Å; I141-K145 PolarHBondContact O-N 3.11Å
142T98.4Very high98.3Very high16 Ų1661.7 Ų61.710%0.09832%0.322CS..Hα-helixtrans-61.6-45.7174.4-66.70000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 3.05Å; I123-T142 HydrophobicContact CD1-CG2 3.99Å; A139-T142 PolarHBondContact O-N 2.62Å; A139-T142 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.2Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 3.43Å; T142-K145 VanDerWaalsContact O-N 3.1Å; T142-W146 HydrophobicContact CG2-CD2 3.82Å; T142-W146 HydrophobicContact CG2-CE3 4.32Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.45Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 PolarHBondContact O-N 3.45Å
143K98.6Very high98.3Very high38 Ų3867 Ų6717%0.16535%0.347CS..Hα-helixtrans-52.6-50.2177.6174.6171.4174.9172.30112.1I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.91Å; W132-K143 HydrophobicContact CB-CD 4.19Å; W132-K143 HydrophobicContact CB-CG 4.11Å; W132-K143 WeakPolarHBondContact O-CE 3.48Å; W132-K143 PolarHBondContact O-NZ 3.02Å; A134-K143 HydrophobicContact CB-CB 4.29Å; A134-K143 HydrophobicContact CB-CD 4.21Å; A139-K143 PolarHBondContact O-N 3.33Å; Q140-K143 PolarHBondContact O-N 3.12Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.87Å; K143-W146 PolarHBondContact O-N 3.48Å; K143-E147 WeakPolarHBondContact CE-OE1 3.47Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 IonicContact NZ-OE1 3.78Å; K143-E147 WeakPolarHBondContact O-CB 3.43Å; K143-E147 WeakPolarHBondContact O-CG 3.38Å; K143-E147 PolarHBondContact O-N 2.88Å
144R98.6Very high98.3Very high155 Ų15568.9 Ų68.959%0.58535%0.35SS*.Hα-helixtrans-60-40.6178.7-69.7171.4-168.81613.8112.5Q140 I141 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.04Å; Q140-R144 PolarHBondContact O-N 3.26Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; I141-R144 PolarHBondContact O-N 3.17Å; T142-R144 PolarHBondContact O-N 3.2Å; R144-A148 WeakPolarHBondContact O-CB 3Å; R144-A148 PolarHBondContact O-N 3.22Å
145K98.3Very high98.2Very high116 Ų11672 Ų7250%0.50436%0.359SS..Hα-helixtrans-63.7-46.5176.6-71.5177.6173.5-1780111.3Y83 I141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.39Å; I141-K145 PolarHBondContact O-N 3.11Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 3.43Å; T142-K145 VanDerWaalsContact O-N 3.1Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.87Å; K145-A148 PolarHBondContact O-N 3.22Å; K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.11Å
146W98.4Very high98.2Very high44 Ų4472.9 Ų72.917%0.16735%0.349CS..Hα-helixtrans-69.1-35.3-179-75.38.2000113Y115 I123 W132 T142 K143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.92Å; Y115-W146 HydrophobicContact CD2-CH2 3.92Å; Y115-W146 AromaticContact CE2-CH2 3.53Å; Y115-W146 HydrophobicContact CE2-CH2 3.53Å; Y115-W146 HydrophobicContact CE2-CZ2 4.39Å; Y115-W146 HydrophobicContact CE2-CZ3 4.38Å; I123-W146 HydrophobicContact CD1-CE3 4.01Å; I123-W146 HydrophobicContact CD1-CZ3 4.23Å; I123-W146 HydrophobicContact CG2-CH2 4Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.37Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 3.98Å; W132-W146 HydrophobicContact CZ2-CZ3 3.98Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.82Å; T142-W146 HydrophobicContact CG2-CE3 4.32Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.45Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 PolarHBondContact O-N 3.45Å; K143-W146 PolarHBondContact O-N 3.48Å; W146-A149 CarbonylContact O-C 3.43Å; W146-A149 PolarHBondContact O-N 2.74Å; W146-R150 PolarHBondContact O-N 3.22Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.92Å; W146-E151 HydrophobicContact CD2-CB 4.48Å; W146-E151 HydrophobicContact CD2-CG 4.41Å; W146-E151 HydrophobicContact CG-CB 4.11Å; W146-E151 HydrophobicContact CG-CG 3.81Å; W146-E151 PolarHBondContact O-N 3.22Å
147E98.5Very high98.3Very high93 Ų9373.1 Ų73.144%0.43536%0.36SS..Hα-helixtrans-65.9-45.3172.2-74174.3161.500111.3K143 A149 R150K143-E147 WeakPolarHBondContact CE-OE1 3.47Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 IonicContact NZ-OE1 3.78Å; K143-E147 WeakPolarHBondContact O-CB 3.43Å; K143-E147 WeakPolarHBondContact O-CG 3.38Å; K143-E147 PolarHBondContact O-N 2.88Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 2.69Å; E147-R150 PolarHBondContact O-N 3.47Å; E147-R150 VanDerWaalsContact O-N 3.13Å
148A98.4Very high98.3Very high87 Ų8769.7 Ų69.772%0.71934%0.339SS*.Hα-helixtrans-62.2-36.2176.200000112.6R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3Å; R144-A148 PolarHBondContact O-N 3.22Å; K145-A148 PolarHBondContact O-N 3.22Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A98.2Very high98.3Very high53 Ų5369.3 Ų69.344%0.43834%0.336SS..THydrogen-bonded Turntrans-85.5-1.8177.100000114.1K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.41Å; K145-A149 PolarHBondContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.43Å; W146-A149 PolarHBondContact O-N 2.74Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 2.69Å; A149-E151 HydrophobicContact CB-CG 4.13Å; A149-E151 PolarHBondContact O-N 2.95Å
150R97.9Very high98.3Very high161 Ų16173.1 Ų73.161%0.60835%0.354SS*.THydrogen-bonded Turntrans53.436.8-176.9-57.2179173.9-147.16113.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.22Å; E147-R150 PolarHBondContact O-N 3.47Å; E147-R150 VanDerWaalsContact O-N 3.13Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 2.91Å; R150-A152 VanDerWaalsContact O-N 3.14Å; R150-E153 HydrophobicContact CB-CG 4.28Å; R150-E153 WeakPolarHBondContact CD-OE1 3.22Å; R150-E153 IonicContact NH1-OE1 3.35Å; R150-E153 PolarHBondContact NH1-OE1 3.17Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 WeakPolarHBondContact O-CB 3.33Å; R150-E153 PolarHBondContact O-N 3.47Å
151E98Very high98.3Very high37 Ų3771.3 Ų71.317%0.17335%0.351CS..Hα-helixtrans-56.1-34.4-178-75.1-73.5160.300112.7W132 W146 A149 E153 Q154 R155W132-E151 HydrophobicContact CZ2-CB 4.21Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.92Å; W146-E151 HydrophobicContact CD2-CB 4.48Å; W146-E151 HydrophobicContact CD2-CG 4.41Å; W146-E151 HydrophobicContact CG-CB 4.11Å; W146-E151 HydrophobicContact CG-CG 3.81Å; W146-E151 PolarHBondContact O-N 3.22Å; A149-E151 HydrophobicContact CB-CG 4.13Å; A149-E151 PolarHBondContact O-N 2.95Å; E151-E153 PolarHBondContact O-N 2.8Å; E151-Q154 PolarHBondContact O-N 2.9Å; E151-Q154 VanDerWaalsContact O-N 3.15Å; E151-R155 WeakPolarHBondContact O-CG 3.33Å; E151-R155 PolarHBondContact O-N 3.44Å; E151-R155 IonicContact OE2-CZ 3.19Å; E151-R155 IonicContact OE2-NE 2.79Å; E151-R155 IonicContact OE2-NH2 3.86Å; E151-R155 PolarHBondContact OE2-NH2 2.77Å
152A98.4Very high98.3Very high9 Ų971 Ų717%0.07435%0.352CS..Hα-helixtrans-58.9-35.1178.800000112.7L125 R130 W132 R150 Q154 R155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; R130-A152 WeakPolarHBondContact O-CB 3.49Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; R150-A152 PolarHBondContact O-N 2.91Å; R150-A152 VanDerWaalsContact O-N 3.14Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 2.7Å; A152-R155 PolarHBondContact O-N 2.96Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 2.79Å
153E98.2Very high98.3Very high113 Ų11370.2 Ų70.253%0.52835%0.347SS..Hα-helixtrans-64.3-41.2178.3-63.2177.7-169.400111.1R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.28Å; R150-E153 WeakPolarHBondContact CD-OE1 3.22Å; R150-E153 IonicContact NH1-OE1 3.35Å; R150-E153 PolarHBondContact NH1-OE1 3.17Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 WeakPolarHBondContact O-CB 3.33Å; R150-E153 PolarHBondContact O-N 3.47Å; E151-E153 PolarHBondContact O-N 2.8Å; E153-A157 PolarHBondContact O-N 2.82Å
154Q97.4Very high98.3Very high116 Ų11668.8 Ų68.854%0.54234%0.341SS..Hα-helixtrans-68.3-44.1177.4-60.3-1792800111.7E151 A152 R156 A157 Y158E151-Q154 PolarHBondContact O-N 2.9Å; E151-Q154 VanDerWaalsContact O-N 3.15Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 2.7Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.38Å; Q154-A157 PolarHBondContact O-N 3.1Å; Q154-Y158 PolarHBondContact O-N 3.36Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155R98.2Very high98.3Very high82 Ų8267.5 Ų67.531%0.30934%0.342SS..Hα-helixtrans-63.3-42.1177.1-55.4-47.5159.7-175.1-8.5111.1L125 W132 E151 A152 Y158 L159L125-R155 HydrophobicContact CD2-CB 4.04Å; W132-R155 HydrophobicContact CH2-CG 4.26Å; E151-R155 WeakPolarHBondContact O-CG 3.33Å; E151-R155 PolarHBondContact O-N 3.44Å; E151-R155 IonicContact OE2-CZ 3.19Å; E151-R155 IonicContact OE2-NE 2.79Å; E151-R155 IonicContact OE2-NH2 3.86Å; E151-R155 PolarHBondContact OE2-NH2 2.77Å; A152-R155 PolarHBondContact O-N 2.96Å; R155-Y158 PolarHBondContact O-N 3.22Å; R155-L159 WeakPolarHBondContact O-CB 3.28Å; R155-L159 WeakPolarHBondContact O-CG 3.42Å; R155-L159 PolarHBondContact O-N 2.99Å
156R98.6Very high98.4Very high77 Ų7765 Ų6529%0.29133%0.33SS..Hα-helixtrans-59.5-47175.5-177173.2-178.6-137.9-15.3112.1L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.9Å; L129-R156 HydrophobicContact CD1-CG 4.03Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 2.79Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.38Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.16Å; R156-L159 PolarHBondContact O-N 3.22Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3.37Å; R156-E160 IonicContact CZ-OE2 3.5Å; R156-E160 VanDerWaalsContact NE-CD 3.3Å; R156-E160 IonicContact NE-OE1 2.83Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.17Å; R156-E160 PolarHBondContact NE-OE2 3.48Å; R156-E160 IonicContact NH2-OE1 3Å; R156-E160 PolarHBondContact NH2-OE1 3.48Å; R156-E160 IonicContact NH2-OE2 3.22Å; R156-E160 PolarHBondContact NH2-OE2 2.86Å; R156-E160 WeakPolarHBondContact O-CB 3.23Å; R156-E160 PolarHBondContact O-N 2.93Å
157A98.6Very high98.4Very high66 Ų6663 Ų6355%0.54532%0.322SS..Hα-helixtrans-58.8-42.3178.500000112.3E153 Q154 G161E153-A157 PolarHBondContact O-N 2.82Å; Q154-A157 PolarHBondContact O-N 3.1Å; A157-G161 PolarHBondContact O-N 3.16Å; A157-G161 VanDerWaalsContact O-N 3.12Å
158Y98.4Very high98.4Very high71 Ų7164.2 Ų64.228%0.27832%0.323SS..Iπ-helixtrans-65.2-47.3174.3173.2-93.7000112.3F98 Q154 R155 R156 G161 T162 C163F98-Y158 AromaticContact CD2-CE1 3.81Å; F98-Y158 HydrophobicContact CD2-CE1 3.81Å; F98-Y158 AromaticContact CE2-CE1 3.65Å; F98-Y158 HydrophobicContact CE2-CE1 3.65Å; F98-Y158 AromaticContact CE2-CZ 3.88Å; Q154-Y158 PolarHBondContact O-N 3.36Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; R155-Y158 PolarHBondContact O-N 3.22Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.16Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-T162 HydrophobicContact CD2-CG2 3.92Å; Y158-T162 HydrophobicContact CE2-CG2 3.73Å; Y158-T162 PolarHBondContact O-N 3.24Å; Y158-T162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.28Å
159L98.8Very high98.3Very high2 Ų265.7 Ų65.71%0.0131%0.31CS..Iπ-helixtrans-68.9-40.6-174-71.1171.4000113G99 F108 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.45Å; F108-L159 WeakPolarHBondContact CD2-O 3.45Å; F108-L159 HydrophobicContact CE2-CB 4.36Å; F108-L159 WeakPolarHBondContact CE2-O 3.41Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å; L129-L159 HydrophobicContact CD2-CD1 4.01Å; R155-L159 WeakPolarHBondContact O-CB 3.28Å; R155-L159 WeakPolarHBondContact O-CG 3.42Å; R155-L159 PolarHBondContact O-N 2.99Å; R156-L159 PolarHBondContact O-N 3.22Å; L159-V164 WeakPolarHBondContact O-CG2 3.33Å
160E98.5Very high98.3Very high80 Ų8063.2 Ų63.237%0.37429%0.289SS..Iπ-helixtrans-80.4-24.1178.5-68.4-179.7165.300112.6F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.33Å; F108-E160 HydrophobicContact CE1-CG 4.24Å; F108-E160 HydrophobicContact CZ-CG 4.35Å; L129-E160 HydrophobicContact CD1-CG 4.04Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 IonicContact CZ-OE1 3.37Å; R156-E160 IonicContact CZ-OE2 3.5Å; R156-E160 VanDerWaalsContact NE-CD 3.3Å; R156-E160 IonicContact NE-OE1 2.83Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.17Å; R156-E160 PolarHBondContact NE-OE2 3.48Å; R156-E160 IonicContact NH2-OE1 3Å; R156-E160 PolarHBondContact NH2-OE1 3.48Å; R156-E160 IonicContact NH2-OE2 3.22Å; R156-E160 PolarHBondContact NH2-OE2 2.86Å; R156-E160 WeakPolarHBondContact O-CB 3.23Å; R156-E160 PolarHBondContact O-N 2.93Å
161G98.4Very high98.4Very high21 Ų2156.2 Ų56.222%0.21626%0.264CS..Iπ-helixtrans-107.5-94.3-178.200000112.6A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.16Å; A157-G161 VanDerWaalsContact O-N 3.12Å; Y158-G161 CarbonylContact O-C 3.6Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 2.9Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 2.85Å; G161-E165 WeakPolarHBondContact O-CG 3.41Å; G161-E165 PolarHBondContact O-N 3.3Å
162T98.3Very high98.3Very high54 Ų5460.4 Ų60.433%0.33128%0.283SS..Iπ-helixtrans-50-44-171.5-54.20000113.6Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.92Å; Y158-T162 HydrophobicContact CE2-CG2 3.73Å; Y158-T162 PolarHBondContact O-N 3.24Å; Y158-T162 VanDerWaalsContact O-N 3.16Å; T162-V164 PolarHBondContact O-N 2.89Å; T162-E165 PolarHBondContact O-N 3.09Å; T162-W166 WeakPolarHBondContact O-CB 3.31Å; T162-W166 VanDerWaalsContact O-CD1 3.22Å; T162-W166 PolarHBondContact O-N 2.86Å
163C98.7Very high98.3Very high0 Ų062.4 Ų62.40%029%0.293CS..Hα-helixtrans-60.5-47.1179.1-1740000111.8M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.46Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 2.81Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.83Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.81Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.28Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 2.9Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.34Å; C163-L167 PolarHBondContact O-N 2.92Å
164V98.7Very high98.2Very high7 Ų757.2 Ų57.24%0.04227%0.269CS..Hα-helixtrans-67.7-41-179.81740000111.1C100 V102 F108 L159 G161 T162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.41Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 3.97Å; V102-V164 HydrophobicContact CG1-CG2 4.01Å; F108-V164 HydrophobicContact CB-CG2 4.09Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.4Å; L159-V164 WeakPolarHBondContact O-CG2 3.33Å; G161-V164 PolarHBondContact O-N 2.85Å; T162-V164 PolarHBondContact O-N 2.89Å; V164-L167 PolarHBondContact O-N 2.89Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.34Å; V164-R168 PolarHBondContact O-N 3.1Å
165E98.5Very high98.1Very high128 Ų12856.8 Ų56.860%0.59827%0.265SS*.Hα-helixtrans-61-48.3177.9-71.1174173.200111.7G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.41Å; G161-E165 PolarHBondContact O-N 3.3Å; T162-E165 PolarHBondContact O-N 3.09Å; E165-R168 PolarHBondContact O-N 3.23Å; E165-R169 PolarHBondContact O-N 3.03Å; E165-R169 VanDerWaalsContact O-N 3.09Å
166W98.5Very high97.9Very high65 Ų6561.6 Ų61.625%0.24629%0.291CS..Hα-helixtrans-67.2-42.4177.4-82.1107.7000112.6M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.07Å; M4-W166 HydrophobicContact SD-CB 4.48Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.05Å; Y58-W166 AromaticContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CD2-CZ3 3.97Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.76Å; Y58-W166 HydrophobicContact CE2-CH2 3.76Å; Y58-W166 HydrophobicContact CE2-CZ2 4.23Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; T162-W166 WeakPolarHBondContact O-CB 3.31Å; T162-W166 VanDerWaalsContact O-CD1 3.22Å; T162-W166 PolarHBondContact O-N 2.86Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.06Å; W166-R169 WeakPolarHBondContact O-CB 3.4Å; W166-R169 PolarHBondContact O-N 2.84Å; W166-R169 VanDerWaalsContact O-N 3.15Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.36Å; W166-Y170 AromaticContact CZ3-CE1 3.75Å; W166-Y170 HydrophobicContact CZ3-CE1 3.75Å; W166-Y170 WeakPolarHBondContact O-CD2 3.38Å; W166-Y170 PolarHBondContact O-N 2.82Å
167L98.7Very high97.6Very high0 Ų060 Ų600%029%0.291CS..Hα-helixtrans-58-44.4176174.553.4000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.38Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.4Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V102-L167 HydrophobicContact CB-CD2 4.37Å; V102-L167 HydrophobicContact CG1-CD2 3.95Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.34Å; C163-L167 PolarHBondContact O-N 2.92Å; V164-L167 PolarHBondContact O-N 2.89Å; L167-R169 PolarHBondContact O-N 3.48Å; L167-Y170 PolarHBondContact O-N 2.83Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 2.92Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.04Å
168R98.2Very high97.4Very high120 Ų12057 Ų5745%0.45327%0.265SS..Hα-helixtrans-61.4-43.3175.7-72.6174.1-177.2178.42.3112.4G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 2.05Å; G106-R168 PolarHBondContact O-NH2 3.3Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.34Å; V164-R168 PolarHBondContact O-N 3.1Å; E165-R168 PolarHBondContact O-N 3.23Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.06Å; R168-L171 PolarHBondContact O-N 2.99Å; R168-E172 PolarHBondContact O-N 3.08Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R98.1Very high97.1Very high118 Ų11857.7 Ų57.745%0.44527%0.271SS..Hα-helixtrans-60-45.8175.6177.8179.9172.9102.1-6.9111.1E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.8Å; E54-R169 IonicContact OE1-NE 3.05Å; E54-R169 PolarHBondContact OE1-NE 2.74Å; E54-R169 IonicContact OE1-NH2 3.54Å; E54-R169 PolarHBondContact OE1-NH2 2.92Å; E54-R169 IonicContact OE2-CZ 3.61Å; E54-R169 IonicContact OE2-NE 3Å; E54-R169 IonicContact OE2-NH2 3.37Å; E54-R169 PolarHBondContact OE2-NH2 3.36Å; E165-R169 PolarHBondContact O-N 3.03Å; E165-R169 VanDerWaalsContact O-N 3.09Å; W166-R169 WeakPolarHBondContact O-CB 3.4Å; W166-R169 PolarHBondContact O-N 2.84Å; W166-R169 VanDerWaalsContact O-N 3.15Å; L167-R169 PolarHBondContact O-N 3.48Å; R169-E172 PolarHBondContact O-N 2.87Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.25Å; R169-N173 PolarHBondContact O-N 3.28Å; R169-N173 PolarHBondContact O-OD1 2.94Å
170Y98.4Very high96.9Very high1 Ų161.3 Ų61.30%0.00428%0.284CS..Hα-helixtrans-65.2-39.7179-61.5-25.7000112.4M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.69Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å; V27-Y170 HydrophobicContact CG2-CD2 4.02Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.89Å; F32-Y170 HydrophobicContact CZ-CE2 3.89Å; W50-Y170 HydrophobicContact CE3-CD1 4.36Å; W50-Y170 HydrophobicContact CH2-CD2 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.16Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 HydrophobicContact CZ3-CE1 4.44Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; I51-Y170 HydrophobicContact CD1-CD1 3.83Å; I51-Y170 HydrophobicContact CD1-CE1 3.26Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 PolarHBondContact OH-OH 2.89Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE1 3.37Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.36Å; W166-Y170 AromaticContact CZ3-CE1 3.75Å; W166-Y170 HydrophobicContact CZ3-CE1 3.75Å; W166-Y170 WeakPolarHBondContact O-CD2 3.38Å; W166-Y170 PolarHBondContact O-N 2.82Å; L167-Y170 PolarHBondContact O-N 2.83Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 2.94Å; Y170-N173 PolarHBondContact O-N 3.44Å; Y170-G174 PolarHBondContact O-N 2.89Å; Y170-L178 WeakPolarHBondContact O-CD1 3.45Å
171L98Very high96.7Very high14 Ų1460 Ų607%0.07328%0.282CS..Hα-helixtrans-63.5-33.7175.2-71.5169.3000113.1H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.71Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 2.92Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.04Å; R168-L171 PolarHBondContact O-N 2.99Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.41Å; L171-K175 WeakPolarHBondContact O-CB 3.44Å; L171-K175 PolarHBondContact O-N 3.47Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.4Å; L171-Q179 PolarHBondContact O-NE2 2.77Å
172E97.6Very high96.7Very high125 Ų12561.3 Ų61.358%0.58428%0.284SS*.Hα-helixtrans-73.9-49.1174.1-172.859.3-152.900110.9R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.08Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 2.87Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 2.94Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 3.26Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 3.38Å
173N97.6Very high96.7Very high51 Ų5161.7 Ų61.727%0.27329%0.288SS..Hα-helixtrans-59-42179.4-74.6-2.7000112.9W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.5Å; Q53-N173 PolarHBondContact NE2-ND2 2.91Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; E54-N173 PolarHBondContact OE1-ND2 2.81Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.25Å; R169-N173 PolarHBondContact O-N 3.28Å; R169-N173 PolarHBondContact O-OD1 2.94Å; Y170-N173 PolarHBondContact O-N 3.44Å
174G96.9Very high96.7Very high3 Ų362.1 Ų62.13%0.03129%0.29CS..THydrogen-bonded Turntrans-102.117-176.100000113.9Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.89Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 3.26Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.1Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 2.84Å; G174-T177 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-OG1 2.89Å; G174-L178 PolarHBondContact O-N 3.11Å
175K95.4Very high96.7Very high107 Ų10769.3 Ų69.347%0.46532%0.321SS..Hα-helixtrans-47.9-42.8-170.2179.9171.3-175.7176.90114.5L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.41Å; L171-K175 WeakPolarHBondContact O-CB 3.44Å; L171-K175 PolarHBondContact O-N 3.47Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 3.38Å; K175-T177 PolarHBondContact O-N 3.45Å; K175-Q179 HydrophobicContact CG-CB 4.48Å; K175-Q179 HydrophobicContact CG-CG 4.38Å; K175-Q179 WeakPolarHBondContact O-CB 3.42Å; K175-Q179 PolarHBondContact O-N 2.89Å
176E92.4Very high96.6Very high183 Ų18365 Ų6586%0.85530%0.303SS*.Hα-helixtrans-62.9-25.6179.7-62-174.7165.900113.5G174G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.1Å; G174-E176 VanDerWaalsContact O-N 3.1Å
177T92.4Very high96.6Very high45 Ų4565.7 Ų65.728%0.27631%0.309SS..Hα-helixtrans-106.7-41.5-177.9560000113.3G174 K175 R180G174-T177 WeakPolarHBondContact O-CA 2.84Å; G174-T177 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-OG1 2.89Å; K175-T177 PolarHBondContact O-N 3.45Å; T177-R180 VanDerWaalsContact O-CG 3.3Å; T177-R180 WeakPolarHBondContact O-CG 3.49Å
178L94.2Very high96.5Very high3 Ų367.2 Ų67.22%0.01632%0.317CS..Hα-helixtrans-84.8-27.5-173-63.4173.8000112.9V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.06Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.03Å; V27-L178 HydrophobicContact CG1-CG 4.47Å; T30-L178 HydrophobicContact CG2-CD2 3.98Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.34Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.07Å; W50-L178 HydrophobicContact CZ2-CG 4.35Å; Y170-L178 WeakPolarHBondContact O-CD1 3.45Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.4Å; G174-L178 PolarHBondContact O-N 3.11Å
179Q92.9Very high96.5Very high84 Ų8463.1 Ų63.139%0.39331%0.305SS..SBendtrans-10112.3176.7-55.3-17927.200111.9L171 K175L171-Q179 PolarHBondContact O-NE2 2.77Å; K175-Q179 HydrophobicContact CG-CB 4.48Å; K175-Q179 HydrophobicContact CG-CG 4.38Å; K175-Q179 WeakPolarHBondContact O-CB 3.42Å; K175-Q179 PolarHBondContact O-N 2.89Å
180R93.8Very high96.4Very high78 Ų7860 Ų6029%0.29430%0.295SS..  trans-80.2153.6172.890.1-175.3179.2-146.2-8.4109.9T177 D182 Y208T177-R180 VanDerWaalsContact O-CG 3.3Å; T177-R180 WeakPolarHBondContact O-CG 3.49Å; R180-D182 WeakPolarHBondContact CD-OD2 3.44Å; R180-D182 IonicContact CZ-OD2 3.71Å; R180-D182 IonicContact NE-OD2 3.89Å; R180-D182 PolarHBondContact NE-OD2 2.88Å; R180-D182 IonicContact NH2-OD2 3.69Å; R180-Y208 HydrophobicContact CG-CD1 4.08Å; R180-Y208 WeakPolarHBondContact O-CD1 3.3Å
181T95.4Very high96.3Very high53 Ų5363.9 Ų63.933%0.32531%0.313SS..  trans-136.4112.8170.7-39.90000107.9P183 Y208 E263T181-P183 WeakPolarHBondContact O-CD 3.24Å; T181-Y208 CarbonylContact C-O 3.55Å; T181-Y208 WeakPolarHBondContact CA-O 3.3Å; T181-Y208 WeakPolarHBondContact CG2-O 3.39Å; T181-E263 HydrophobicContact CG2-CB 4.12Å; T181-E263 HydrophobicContact CG2-CG 4.28Å
182D97.6Very high96.2Very high48 Ų4868 Ų6826%0.25734%0.341SS..BIsolated β-bridgetrans-97.5112.9-177.8-60.9-43.4000107.8R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.44Å; R180-D182 IonicContact CZ-OD2 3.71Å; R180-D182 IonicContact NE-OD2 3.89Å; R180-D182 PolarHBondContact NE-OD2 2.88Å; R180-D182 IonicContact NH2-OD2 3.69Å; D182-F207 WeakPolarHBondContact O-CA 3.35Å; D182-F207 WeakPolarHBondContact O-CB 3.43Å; D182-Y208 PolarHBondContact N-O 2.9Å; D182-Y208 PolarHBondContact O-N 3.37Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; D182-H262 PolarHBondContact O-CE1 3.02Å
183P98.3Very high96.1Very high63 Ų6366.6 Ų66.641%0.40934%0.336SS..  trans-68.6147-179.826.1-32.8000111.6T181 K185 L265T181-P183 WeakPolarHBondContact O-CD 3.24Å; P183-K185 PolarHBondContact O-N 2.85Å; P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.45Å
184P98.5Very high96Very high8 Ų866.7 Ų66.75%0.05234%0.341CS..  trans-64.4130.9178.427.4-35.3000111.5T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.05Å; P184-T186 HydrophobicContact CG-CG2 4.24Å; P184-T186 PolarHBondContact O-N 3.15Å; P184-A204 HydrophobicContact CB-CB 3.82Å; P184-F207 HydrophobicContact CB-CB 3.88Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.19Å; P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4Å; P184-V260 HydrophobicContact CG-CG1 3.91Å; P184-H262 HydrophobicContact CG-CB 4.02Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.23Å
185K98.5Very high95.8Very high158 Ų15873.8 Ų73.869%0.68738%0.378SS*.EExtended strand (participates in β ladder)trans-77111.2162.8-65.5174-173.6168.50107.5P183 L205P183-K185 PolarHBondContact O-N 2.85Å; K185-L205 PolarHBondContact N-O 3.37Å; K185-L205 PolarHBondContact O-N 3.4Å
186T98.3Very high95.7Very high37 Ų3775.5 Ų75.523%0.22739%0.388CS..EExtended strand (participates in β ladder)trans-106.4142.5-174.956.90000111.7P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.05Å; P184-T186 HydrophobicContact CG-CG2 4.24Å; P184-T186 PolarHBondContact O-N 3.15Å; T186-W203 WeakPolarHBondContact CA-O 3.04Å; T186-W203 WeakPolarHBondContact CB-O 3.1Å; T186-A204 HydrophobicContact CG2-CB 4.41Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.09Å; T186-V260 HydrophobicContact CG2-CG2 4Å; T186-L269 HydrophobicContact CG2-CD1 4.28Å; T186-L271 HydrophobicContact CG2-CD1 4.19Å
187H97Very high95.9Very high80 Ų8071.1 Ų71.137%0.3737%0.367SS..EExtended strand (participates in β ladder)trans-155.4163.4171.568.1-77.2000109.9W203H187-W203 WeakPolarHBondContact CE1-CB 3.06Å; H187-W203 AromaticContact CE1-CD1 3.81Å; H187-W203 AromaticContact CE1-CG 3.55Å; H187-W203 PolarHBondContact N-O 3.39Å; H187-W203 AromaticContact NE2-CD1 3.45Å; H187-W203 AromaticContact NE2-CG 3.66Å; H187-W203 PolarHBondContact O-N 2.79Å
188M96.9Very high96.2Very high33 Ų3369 Ų6916%0.16335%0.354CS..EExtended strand (participates in β ladder)trans-114.1147.2176.6-76.8-176.646.600111.2L200 R201 W216 L271 W273M188-L200 HydrophobicContact CE-CD1 4.35Å; M188-L200 HydrophobicContact CE-CD2 4.3Å; M188-R201 WeakPolarHBondContact CA-O 3.31Å; M188-W216 HydrophobicContact CE-CH2 3.5Å; M188-W216 VanDerWaalsContact CE-CH2 3.5Å; M188-W216 HydrophobicContact CE-CZ2 4.4Å; M188-W216 HydrophobicContact CE-CZ3 4.29Å; M188-W216 HydrophobicContact SD-CH2 3.98Å; M188-L271 HydrophobicContact CG-CB 4.33Å; M188-L271 HydrophobicContact SD-CB 3.81Å; M188-W273 HydrophobicContact CE-CB 3.53Å
189T97.4Very high96.4Very high34 Ų3469.9 Ų69.921%0.20936%0.36CS..EExtended strand (participates in β ladder)trans-128.6140.517553.90000109.1H191 R201 W203T189-H191 VanDerWaalsContact CB-CE1 3.45Å; T189-H191 WeakPolarHBondContact CB-CE1 3.42Å; T189-H191 PolarHBondContact OG1-CE1 2.9Å; T189-R201 PolarHBondContact N-O 2.86Å; T189-R201 PolarHBondContact O-N 3.45Å; T189-R201 WeakPolarHBondContact OG1-CB 3.41Å; T189-R201 PolarHBondContact OG1-O 3.37Å; T189-W203 PolarHBondContact OG1-NE1 3.39Å
190H97.4Very high96.6Very high52 Ų5265.9 Ų65.924%0.24134%0.341CS..EExtended strand (participates in β ladder)trans-120124.9-178.1169.8-88.6000108.9A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 2.98Å; H190-T199 WeakPolarHBondContact CA-O 3.28Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 2.63Å; H190-W273 HydrophobicContact CB-CD2 4.16Å; H190-W273 HydrophobicContact CB-CG 4.32Å; H190-W273 HydrophobicContact CB-CZ2 3.98Å; H190-W273 AromaticContact CG-CE2 3.72Å; H190-W273 AromaticContact CG-CZ2 3.71Å; H190-W273 AromaticContact ND1-CZ2 3.85Å
191H96.4Very high96.8Very high83 Ų8364.6 Ų64.638%0.38434%0.336SS..EExtended strand (participates in β ladder)trans-127.9106.2-177.6-56.685.1000109.2T189 I193 A198 T199 R201T189-H191 VanDerWaalsContact CB-CE1 3.45Å; T189-H191 WeakPolarHBondContact CB-CE1 3.42Å; T189-H191 PolarHBondContact OG1-CE1 2.9Å; H191-I193 PolarHBondContact O-N 3.28Å; H191-A198 CarbonylContact O-C 3.54Å; H191-A198 VanDerWaalsContact O-CA 3.32Å; H191-A198 WeakPolarHBondContact O-CA 3.45Å; H191-T199 PolarHBondContact N-O 3.22Å; H191-T199 PolarHBondContact O-N 2.9Å; H191-R201 PolarHBondContact CE1-NH1 3.33Å
192P95.6Very high97Very high99 Ų9962 Ų6264%0.64332%0.321SS*.EExtended strand (participates in β ladder)trans-57.4130.8172.1-21.331.8000110.6
193I94.9Very high97Very high96 Ų9661.9 Ų61.949%0.49232%0.317SS..  trans-99.5-43.4173.2-57.9161.8000109.3H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.28Å; I193-E197 PolarHBondContact N-O 2.69Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.45Å; I193-V247 HydrophobicContact CD1-CG1 3.92Å; I193-V247 HydrophobicContact CD1-CG2 4.02Å
194S95.1Very high97.1Very high54 Ų5458.9 Ų58.938%0.37830%0.297SS..SBendtrans-148.3-178.7179.2720000110.4H196 E197S194-H196 PolarHBondContact O-N 3.1Å; S194-H196 VanDerWaalsContact O-N 3.13Å; S194-H196 PolarHBondContact OG-N 3.44Å; S194-E197 PolarHBondContact N-O 2.95Å; S194-E197 VanDerWaalsContact N-O 3.12Å; S194-E197 PolarHBondContact OG-N 3.46Å
195D92.4Very high97.1Very high152 Ų15261.2 Ų61.281%0.81331%0.309SS*.SBendtrans-65.2-9.3172.9-64.6-20.8000113.5
196H94.9Very high97.1Very high143 Ų14354.8 Ų54.866%0.66229%0.288SS*.SBendtrans-117.3-15.8-175.3-55.8-42.8000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 3.1Å; S194-H196 VanDerWaalsContact O-N 3.13Å; S194-H196 PolarHBondContact OG-N 3.44Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.47Å; H196-S250 PolarHBondContact O-N 3Å; H196-S250 PolarHBondContact O-OG 3.15Å
197E96.5Very high97.1Very high90 Ų9053 Ų5342%0.42128%0.277SS..EExtended strand (participates in β ladder)trans-144.7146.7-170.3-67-178.1157.400112.6I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.69Å; S194-E197 PolarHBondContact N-O 2.95Å; S194-E197 VanDerWaalsContact N-O 3.12Å; S194-E197 PolarHBondContact OG-N 3.46Å; E197-V247 HydrophobicContact CB-CG1 4.04Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.49Å; E197-S250 PolarHBondContact N-OG 2.93Å
198A97.4Very high97.1Very high1 Ų149.4 Ų49.41%0.00826%0.26CS..EExtended strand (participates in β ladder)trans-137153.8171.600000111.3H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 2.98Å; H191-A198 CarbonylContact O-C 3.54Å; H191-A198 VanDerWaalsContact O-CA 3.32Å; H191-A198 WeakPolarHBondContact O-CA 3.45Å; A198-V247 WeakPolarHBondContact O-CA 3.41Å; A198-V248 PolarHBondContact N-O 3.45Å; A198-V248 PolarHBondContact O-N 2.79Å
199T98.3Very high97.1Very high22 Ų2249 Ų4914%0.13526%0.26CS..EExtended strand (participates in β ladder)trans-88.8122.5167-51.80000109.9H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.28Å; H191-T199 PolarHBondContact N-O 3.22Å; H191-T199 PolarHBondContact O-N 2.9Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.45Å; T199-A245 HydrophobicContact CG2-CB 3.83Å; T199-V246 WeakPolarHBondContact CA-O 3.42Å
200L98.4Very high97.2Very high0 Ų048.1 Ų48.10%026%0.256CS..EExtended strand (participates in β ladder)trans-93.3123.2161-65.2-178.2000108.8M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CD1 4.35Å; M188-L200 HydrophobicContact CE-CD2 4.3Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.65Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.48Å; L200-W216 HydrophobicContact CD1-CH2 4.07Å; L200-W216 HydrophobicContact CD1-CZ3 4.26Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.15Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.19Å; L200-V246 PolarHBondContact O-N 3.02Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 3.97Å; L200-V248 HydrophobicContact CG-CG1 4.2Å; L200-V248 HydrophobicContact CG-CG2 3.83Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CG 4.38Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CD2 4.47Å; L200-W273 HydrophobicContact CD2-CG 4.08Å
201R98.6Very high97.2Very high50 Ų5052.7 Ų52.719%0.18928%0.278CS..EExtended strand (participates in β ladder)trans-120.3121.6176-179.1-177.7-61.8117.82.7110.4M188 T189 H191 W203 W243 A245M188-R201 WeakPolarHBondContact CA-O 3.31Å; T189-R201 PolarHBondContact N-O 2.86Å; T189-R201 PolarHBondContact O-N 3.45Å; T189-R201 WeakPolarHBondContact OG1-CB 3.41Å; T189-R201 PolarHBondContact OG1-O 3.37Å; H191-R201 PolarHBondContact CE1-NH1 3.33Å; R201-W203 VanDerWaalsContact CD-CZ2 3.41Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.47Å; R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.92Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A245 HydrophobicContact CB-CB 3.99Å; R201-A245 HydrophobicContact CG-CB 4.14Å
202C98.5Very high97.3Very high0 Ų049.3 Ų49.30%026%0.262CS..EExtended strand (participates in β ladder)trans-95.3123.4175.6-175.80000109.7W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.7Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.21Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.17Å; C202-A244 PolarHBondContact N-O 2.85Å; C202-A244 PolarHBondContact O-N 3.21Å; C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.38Å; C202-C258 WeakPolarHBondContact SG-CB 3.17Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.21Å
203W98.6Very high97.4Very high45 Ų4547.2 Ų47.217%0.1725%0.248CC..EExtended strand (participates in β ladder)trans-106.4142.7-178.9-71.190.9000111T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.04Å; T186-W203 WeakPolarHBondContact CB-O 3.1Å; H187-W203 WeakPolarHBondContact CE1-CB 3.06Å; H187-W203 AromaticContact CE1-CD1 3.81Å; H187-W203 AromaticContact CE1-CG 3.55Å; H187-W203 PolarHBondContact N-O 3.39Å; H187-W203 AromaticContact NE2-CD1 3.45Å; H187-W203 AromaticContact NE2-CG 3.66Å; H187-W203 PolarHBondContact O-N 2.79Å; T189-W203 PolarHBondContact OG1-NE1 3.39Å; R201-W203 VanDerWaalsContact CD-CZ2 3.41Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.47Å; W203-L205 HydrophobicContact CE3-CD2 3.88Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; W203-W243 HydrophobicContact CD2-CB 3.88Å; W203-W243 HydrophobicContact CD2-CG 4.42Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.87Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.34Å; W203-W243 AromaticContact CH2-CD1 3.52Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.42Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.07Å
204A98.8Very high97.6Very high0 Ų043 Ų430%023%0.226CC..EExtended strand (participates in β ladder)trans-125.2122.5162.900000108P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.82Å; T186-A204 HydrophobicContact CG2-CB 4.41Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.46Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 4.03Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.34Å; A204-K242 PolarHBondContact N-O 2.91Å; A204-K242 PolarHBondContact O-N 3.39Å; A204-K242 VanDerWaalsContact O-O 3.11Å
205L98.6Very high97.7Very high56 Ų5642.2 Ų42.229%0.29322%0.219SC..EExtended strand (participates in β ladder)trans-129.8149.2-175.9-59.3178.7000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.37Å; K185-L205 PolarHBondContact O-N 3.4Å; W203-L205 HydrophobicContact CE3-CD2 3.88Å; W203-L205 HydrophobicContact CZ3-CD2 4.39Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 3.1Å; L205-Q241 HydrophobicContact CD2-CB 3.52Å
206G98.2Very high98Very high24 Ų2435.1 Ų35.125%0.24718%0.181CC..EExtended strand (participates in β ladder)trans69.130.7167.900000113.8T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.47Å; G206-F240 PolarHBondContact N-O 3.48Å
207F98.5Very high98.2Very high0 Ų030.3 Ų30.30%016%0.159CC..EExtended strand (participates in β ladder)trans-101.5153.9-179.560.4-89.3000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.35Å; D182-F207 WeakPolarHBondContact O-CB 3.43Å; P184-F207 HydrophobicContact CB-CB 3.88Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.19Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.46Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 3.1Å; F207-P209 WeakPolarHBondContact CD2-O 3.42Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.98Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.13Å; F207-I212 HydrophobicContact CZ-CD1 3.88Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.45Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.19Å; F207-F240 HydrophobicContact CD2-CB 3.91Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 WeakPolarHBondContact CE1-O 3.16Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.43Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.34Å; F207-F240 PolarHBondContact O-N 3.41Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.76Å
208Y98.1Very high98.3Very high4 Ų429.3 Ų29.32%0.01615%0.151CC..BIsolated β-bridgetrans-151.1135.2173.4179.9-86.1000108.8D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.82Å; T30-Y208 PolarHBondContact OG1-OH 3.41Å; R180-Y208 HydrophobicContact CG-CD1 4.08Å; R180-Y208 WeakPolarHBondContact O-CD1 3.3Å; T181-Y208 CarbonylContact C-O 3.55Å; T181-Y208 WeakPolarHBondContact CA-O 3.3Å; T181-Y208 WeakPolarHBondContact CG2-O 3.39Å; D182-Y208 PolarHBondContact N-O 2.9Å; D182-Y208 PolarHBondContact O-N 3.37Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; Y208-G238 WeakPolarHBondContact CD2-O 3.35Å; Y208-F240 HydrophobicContact CD2-CD2 4.46Å; Y208-F240 AromaticContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CE2-CE2 4.44Å; Y208-H262 PolarHBondContact O-CE1 3.34Å
209P97.5Very high98.2Very high23 Ų2334.1 Ų34.115%0.14918%0.177CC..SBendcis-72.2-177.72.831-36.6000114D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.43Å; F207-P209 WeakPolarHBondContact CD2-O 3.42Å; P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 3.06Å; P209-H262 PolarHBondContact O-NE2 3.28Å
210A97.9Very high98Very high17 Ų1735.3 Ų35.314%0.1419%0.194CC..SBendtrans-70.6-23.1-175.900000114D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.37Å; D29-A210 PolarHBondContact OD2-N 2.89Å; A210-I212 PolarHBondContact O-N 3.02Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.1Very high98Very high147 Ų14742.2 Ų42.269%0.68723%0.226SC*.  trans-67.3118.2-178.4-172.459.9-150.200110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 3.06Å; E211-H262 PolarHBondContact O-CD2 3.42Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å
212I98.5Very high97.9Very high12 Ų1244.3 Ų44.36%0.06224%0.241CC..  trans-153.6143.9-178.5-162.7172000110P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.98Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.13Å; F207-I212 HydrophobicContact CZ-CD1 3.88Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; A210-I212 PolarHBondContact O-N 3.02Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.64Å; I212-L214 HydrophobicContact CG1-CD1 3.62Å; I212-L214 HydrophobicContact CG2-CD1 3.99Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.65Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.26Å; I212-Q261 WeakPolarHBondContact CG1-O 3.23Å; I212-H262 HydrophobicContact CD1-CB 4.39Å; I212-H262 HydrophobicContact CG1-CB 4.14Å
213T98.4Very high97.8Very high56 Ų5645.7 Ų45.734%0.34425%0.247SC..EExtended strand (participates in β ladder)trans-114.3122.4174.5-56.50000109.8T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.98Å; T213-V260 WeakPolarHBondContact O-CA 3.47Å; T213-Q261 PolarHBondContact N-O 3.04Å; T213-Q261 PolarHBondContact O-N 3.14Å
214L98.3Very high97.6Very high6 Ų648.7 Ų48.73%0.03127%0.271CS..EExtended strand (participates in β ladder)trans-118.2120.6171.7-83.363000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.03Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.64Å; I212-L214 HydrophobicContact CG1-CD1 3.62Å; I212-L214 HydrophobicContact CG2-CD1 3.99Å; L214-L229 HydrophobicContact CB-CD1 4.23Å; L214-K242 HydrophobicContact CD1-CD 4.18Å; L214-K242 HydrophobicContact CD2-CB 4.28Å; L214-K242 HydrophobicContact CD2-CD 4.47Å; L214-K242 HydrophobicContact CD2-CG 4.37Å; L214-A244 HydrophobicContact CB-CB 4Å; L214-A244 HydrophobicContact CD2-CB 4.32Å; L214-H259 WeakPolarHBondContact CA-O 3.34Å; L214-V260 HydrophobicContact CD1-CG1 4.21Å; L214-V260 HydrophobicContact CG-CG2 4.39Å
215T98.3Very high97.4Very high39 Ų3957.7 Ų57.724%0.23931%0.313CS..EExtended strand (participates in β ladder)trans-131149.2176.258.30000111.2T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.98Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.41Å; T215-H259 PolarHBondContact N-O 3.12Å; T215-H259 PolarHBondContact O-N 3.37Å
216W98.4Very high97.1Very high2 Ų260.4 Ų60.41%0.00833%0.328CS..EExtended strand (participates in β ladder)trans-104.1137.1170-83.2104.2000110.1M188 L200 C202 D222 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.5Å; M188-W216 VanDerWaalsContact CE-CH2 3.5Å; M188-W216 HydrophobicContact CE-CZ2 4.4Å; M188-W216 HydrophobicContact CE-CZ3 4.29Å; M188-W216 HydrophobicContact SD-CH2 3.98Å; L200-W216 HydrophobicContact CB-CH2 3.65Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.48Å; L200-W216 HydrophobicContact CD1-CH2 4.07Å; L200-W216 HydrophobicContact CD1-CZ3 4.26Å; C202-W216 HydrophobicContact CB-CZ2 3.7Å; W216-D222 WeakPolarHBondContact O-CA 3.47Å; W216-Q223 HydrophobicContact CB-CB 4.24Å; W216-Q223 PolarHBondContact O-N 2.87Å; W216-A244 PolarHBondContact NE1-O 3.16Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.49Å; W216-V246 HydrophobicContact CD2-CG1 4.29Å; W216-V246 HydrophobicContact CD2-CG2 3.62Å; W216-V246 HydrophobicContact CE3-CG2 3.97Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CH2-CG2 4.5Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.4Å; W216-T257 WeakPolarHBondContact CA-O 3.43Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4.04Å; W216-C258 HydrophobicContact CZ2-CB 4.06Å; W216-C258 HydrophobicContact CZ3-CB 4.08Å
217Q98.4Very high97.1Very high42 Ų4260.4 Ų60.420%0.19632%0.323CS..EExtended strand (participates in β ladder)trans-121144.4170.8-69.1-174.1-9.100110.3E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 WeakPolarHBondContact CA-O 3.35Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.25Å; Q217-D222 PolarHBondContact NE2-OD1 3.32Å; Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.24Å; Q217-Y256 WeakPolarHBondContact O-CA 3.22Å; Q217-T257 PolarHBondContact N-O 3.08Å; Q217-T257 PolarHBondContact O-N 3.1Å; Q217-H259 PolarHBondContact OE1-NE2 3.38Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å
218R97.9Very high97Very high70 Ų7065.9 Ų65.926%0.26435%0.348SS..EExtended strand (participates in β ladder)trans-115.8119167.5-176.1-172.1-175.5-179.20.5107.9G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 2.86Å; R218-E221 PolarHBondContact N-O 2.69Å; R218-E221 PolarHBondContact O-N 3.22Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-E252 IonicContact CZ-OE2 2.83Å; R218-E252 IonicContact NE-OE2 3.33Å; R218-E252 IonicContact NH2-OE1 3.71Å; R218-E252 IonicContact NH2-OE2 2.67Å; R218-E252 PolarHBondContact NH2-OE2 3.03Å; R218-R255 WeakPolarHBondContact CA-O 3.23Å; R218-R255 HydrophobicContact CG-CB 4.39Å; R218-Y256 HydrophobicContact CB-CD1 4.07Å; R218-Y256 HydrophobicContact CB-CE1 3.86Å; R218-Y256 WeakPolarHBondContact CD-OH 3.48Å; R218-Y256 HydrophobicContact CG-CD1 4.43Å; R218-Y256 HydrophobicContact CG-CD2 4.49Å; R218-Y256 HydrophobicContact CG-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CE2 4.07Å
219D96.5Very high97Very high101 Ų10169.8 Ų69.854%0.5437%0.369SS..THydrogen-bonded Turntrans50.928.7-175-53.4-51000114.2R255D219-R255 PolarHBondContact N-O 3.35Å; D219-R255 IonicContact OD1-NE 3.66Å; D219-R255 PolarHBondContact OD1-NE 3.44Å; D219-R255 IonicContact OD2-CZ 3.47Å; D219-R255 IonicContact OD2-NE 3.5Å; D219-R255 PolarHBondContact OD2-NE 2.68Å; D219-R255 IonicContact OD2-NH2 3.78Å; D219-R255 PolarHBondContact OD2-NH2 2.95Å
220G93.9Very high97Very high48 Ų4870.4 Ų70.450%0.49537%0.372SS..THydrogen-bonded Turntrans92.1-1.7-17800000115.6R218R218-G220 PolarHBondContact O-N 2.86Å
221E97.1Very high97Very high145 Ų14577.9 Ų77.968%0.67840%0.404SS*.EExtended strand (participates in β ladder)trans-99.3128.5177.4-63.4-172171.800112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 WeakPolarHBondContact CA-O 3.35Å; R218-E221 PolarHBondContact N-O 2.69Å; R218-E221 PolarHBondContact O-N 3.22Å; E221-Q223 PolarHBondContact O-NE2 2.96Å
222D97.1Very high97.1Very high94 Ų9473 Ų7350%0.50339%0.385SS..EExtended strand (participates in β ladder)trans-61.6133.5-179.1-71.2-18.4000112.5W216 Q217W216-D222 WeakPolarHBondContact O-CA 3.47Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.25Å; Q217-D222 PolarHBondContact NE2-OD1 3.32Å
223Q96.8Very high97Very high28 Ų2877 Ų7713%0.13140%0.399CS..  trans-103.339.6-176.9-58.3-61-71.300112.3W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.24Å; W216-Q223 PolarHBondContact O-N 2.87Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 2.96Å; Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.47Å; Q223-D226 PolarHBondContact O-N 2.94Å; Q223-D226 VanDerWaalsContact O-N 3.14Å; Q223-T227 WeakPolarHBondContact O-CB 3.48Å; Q223-T227 PolarHBondContact O-N 2.96Å; Q223-T227 PolarHBondContact O-OG1 2.81Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; Q223-Y256 HydrophobicContact CG-CE1 4.46Å
224T93.7Very high97Very high108 Ų10878.8 Ų78.866%0.66341%0.412SS*.THydrogen-bonded Turntrans-58.3-35.2-169.7-52.90000114
225Q94.4Very high97Very high189 Ų18980.9 Ų80.988%0.88343%0.43SS*.THydrogen-bonded Turntrans-76.6-30.4-179.7-66.5-173.3-2.600113Q223Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.47Å
226D93.4Very high96.8Very high113 Ų11382.7 Ų82.760%0.60446%0.456SS*.THydrogen-bonded Turntrans-95.9-2-177-55.6-59.2000112.6Q223Q223-D226 PolarHBondContact O-N 2.94Å; Q223-D226 VanDerWaalsContact O-N 3.14Å
227T97.2Very high96.6Very high25 Ų2587.8 Ų87.815%0.15348%0.484CS..EExtended strand (participates in β ladder)trans-90.5119.2179.6-62.20000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.48Å; Q223-T227 PolarHBondContact O-N 2.96Å; Q223-T227 PolarHBondContact O-OG1 2.81Å; T227-L229 HydrophobicContact CG2-CB 4.36Å; T227-L229 PolarHBondContact O-N 3.13Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; T227-A245 CarbonylContact C-O 3.58Å; T227-A245 WeakPolarHBondContact CA-O 3.47Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.48Å
228E97.9Very high96.4Very high114 Ų11487.8 Ų87.853%0.53350%0.495SS..EExtended strand (participates in β ladder)trans-76.3110.3162.6-172.7-174.9-171.400108.8W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.17Å; E228-W243 HydrophobicContact CG-CH2 3.85Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.42Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.29Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.13Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.27Å; E228-A245 PolarHBondContact O-N 3.14Å
229L97.8Very high96.4Very high87 Ų8785.2 Ų85.246%0.45549%0.487SS..EExtended strand (participates in β ladder)trans-117.1118.9-179.7-17368.8000110.1L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.23Å; T227-L229 HydrophobicContact CG2-CB 4.36Å; T227-L229 PolarHBondContact O-N 3.13Å; L229-K242 HydrophobicContact CD1-CD 4.42Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V97.8Very high96.5Very high35 Ų3581.7 Ų81.721%0.21247%0.467CS..PPolyproline II helixtrans-82.3154175.2-65.40000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 WeakPolarHBondContact O-CE 3.4Å; V230-K242 PolarHBondContact O-NZ 3.27Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 4Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.35Å; V230-W243 PolarHBondContact N-O 2.89Å
231E97.7Very high96.7Very high174 Ų17481.6 Ų81.681%0.81345%0.453SS*.PPolyproline II helixtrans-56.3146.2166.9-68.3-173.6174.300111R233E231-R233 PolarHBondContact O-N 2.8Å
232T98.5Very high96.8Very high45 Ų4575.7 Ų75.728%0.27643%0.425SS..PPolyproline II helixtrans-66.5128.8172.4-57.60000108.1F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 3.41Å; T232-K242 PolarHBondContact OG1-NZ 3.15Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
233R98.2Very high96.8Very high96 Ų9672.3 Ų72.336%0.36241%0.406SS..EExtended strand (participates in β ladder)trans-126.9145.5-173.768.6-169.1-178.5-167.81.4111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 2.8Å; R233-F240 WeakPolarHBondContact O-CA 3.41Å; R233-Q241 HydrophobicContact CG-CG 3.59Å; R233-Q241 PolarHBondContact N-O 3.14Å; R233-Q241 WeakPolarHBondContact O-CG 3.35Å; R233-Q241 PolarHBondContact O-N 3.27Å
234P97.8Very high96.9Very high93 Ų9371 Ų7160%0.60440%0.4SS*.EExtended strand (participates in β ladder)trans-68.9145.7178.928.9-34.8000111.2F240P234-F240 HydrophobicContact CB-CE1 4.38Å
235A97.4Very high97.1Very high50 Ų5066 Ų6641%0.41337%0.369SS..  trans-88.8-17.2172.500000112.9D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.36Å; A235-T239 PolarHBondContact N-O 2.86Å
236G94.9Very high97.3Very high77 Ų7757.1 Ų57.179%0.79433%0.328SS*.SBendtrans95.5-6.5179.200000114.9
237D94.3Very high97.6Very high110 Ų11055.4 Ų55.459%0.58832%0.321SS*.SBendtrans-106.513.717761.70.2000113A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.36Å; D237-T239 WeakPolarHBondContact OD1-CB 3.35Å; D237-T239 PolarHBondContact OD1-N 3.05Å; D237-T239 PolarHBondContact OD1-OG1 3.48Å
238G93.6Very high97.6Very high41 Ų4154.2 Ų54.242%0.42331%0.314SS..SBendtrans85.35.1-173.700000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.35Å
239T97.9Very high97.5Very high16 Ų1651 Ų5110%0.09830%0.303CS..  trans-109172.8171.773.70000112.3G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.47Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.45Å; A235-T239 PolarHBondContact N-O 2.86Å; D237-T239 WeakPolarHBondContact OD1-CB 3.35Å; D237-T239 PolarHBondContact OD1-N 3.05Å; D237-T239 PolarHBondContact OD1-OG1 3.48Å
240F98.6Very high97.4Very high28 Ų2849.5 Ų49.512%0.12330%0.3CS..EExtended strand (participates in β ladder)trans-120.6162.5-178.3-63.8-86.3000112.3D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.81Å; D29-F240 HydrophobicContact CB-CZ 3.77Å; G206-F240 PolarHBondContact N-O 3.48Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.19Å; F207-F240 HydrophobicContact CD2-CB 3.91Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 WeakPolarHBondContact CE1-O 3.16Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.43Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.34Å; F207-F240 PolarHBondContact O-N 3.41Å; Y208-F240 HydrophobicContact CD2-CD2 4.46Å; Y208-F240 AromaticContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CE2-CE2 4.44Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 WeakPolarHBondContact O-CA 3.41Å; P234-F240 HydrophobicContact CB-CE1 4.38Å
241Q98.6Very high97.3Very high45 Ų4551.1 Ų51.121%0.2132%0.324CS..EExtended strand (participates in β ladder)trans-140.4146.817444.3166.7-22.800110.3A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.34Å; L205-Q241 HydrophobicContact CD2-CB 3.52Å; R233-Q241 HydrophobicContact CG-CG 3.59Å; R233-Q241 PolarHBondContact N-O 3.14Å; R233-Q241 WeakPolarHBondContact O-CG 3.35Å; R233-Q241 PolarHBondContact O-N 3.27Å
242K98.8Very high97.3Very high21 Ų2145.3 Ų45.39%0.09130%0.296CS..EExtended strand (participates in β ladder)trans-151.1154.3176.5-161.2-175.9-171.568.60109.2A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 2.91Å; A204-K242 PolarHBondContact O-N 3.39Å; A204-K242 VanDerWaalsContact O-O 3.11Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.65Å; L214-K242 HydrophobicContact CD1-CD 4.18Å; L214-K242 HydrophobicContact CD2-CB 4.28Å; L214-K242 HydrophobicContact CD2-CD 4.47Å; L214-K242 HydrophobicContact CD2-CG 4.37Å; L229-K242 HydrophobicContact CD1-CD 4.42Å; V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 WeakPolarHBondContact O-CE 3.4Å; V230-K242 PolarHBondContact O-NZ 3.27Å; T232-K242 WeakPolarHBondContact OG1-CD 3.41Å; T232-K242 PolarHBondContact OG1-NZ 3.15Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
243W98.6Very high97.2Very high24 Ų2444.1 Ų44.19%0.09129%0.288CS..EExtended strand (participates in β ladder)trans-142.5155.8168.159.7-97.9000111.4R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.92Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.21Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.17Å; W203-W243 HydrophobicContact CD2-CB 3.88Å; W203-W243 HydrophobicContact CD2-CG 4.42Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.87Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.34Å; W203-W243 AromaticContact CH2-CD1 3.52Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.42Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.07Å; E228-W243 HydrophobicContact CB-CZ3 4.17Å; E228-W243 HydrophobicContact CG-CH2 3.85Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.42Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.29Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 4Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.35Å; V230-W243 PolarHBondContact N-O 2.89Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.64Å
244A98.5Very high97.1Very high0 Ų044.5 Ų44.50%029%0.294CS..EExtended strand (participates in β ladder)trans-128.7133.8173.500000108.5C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.85Å; C202-A244 PolarHBondContact O-N 3.21Å; L214-A244 HydrophobicContact CB-CB 4Å; L214-A244 HydrophobicContact CD2-CB 4.32Å; W216-A244 PolarHBondContact NE1-O 3.16Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.13Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.4Very high97.1Very high2 Ų244.8 Ų44.82%0.01728%0.283CS..EExtended strand (participates in β ladder)trans-128.6147.3-179.600000112.3T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.83Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.15Å; R201-A245 HydrophobicContact CB-CB 3.99Å; R201-A245 HydrophobicContact CG-CB 4.14Å; T227-A245 CarbonylContact C-O 3.58Å; T227-A245 WeakPolarHBondContact CA-O 3.47Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.27Å; E228-A245 PolarHBondContact O-N 3.14Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.64Å
246V98.3Very high97.1Very high4 Ų442.9 Ų42.92%0.02427%0.265CS..EExtended strand (participates in β ladder)trans-132145.5173-72.90000109.1T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.42Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.19Å; L200-V246 PolarHBondContact O-N 3.02Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.49Å; W216-V246 HydrophobicContact CD2-CG1 4.29Å; W216-V246 HydrophobicContact CD2-CG2 3.62Å; W216-V246 HydrophobicContact CE3-CG2 3.97Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CH2-CG2 4.5Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.4Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.48Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V246-Y256 HydrophobicContact CG2-CD1 4.02Å; V246-Y256 HydrophobicContact CG2-CE1 4.42Å
247V98.1Very high97.3Very high76 Ų7639.6 Ų39.646%0.46123%0.229SC..EExtended strand (participates in β ladder)trans-86.8128.2167.7179.80000107.7I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.92Å; I193-V247 HydrophobicContact CD1-CG2 4.02Å; E197-V247 HydrophobicContact CB-CG1 4.04Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; A198-V247 WeakPolarHBondContact O-CA 3.41Å
248V97.5Very high97.5Very high0 Ų034.3 Ų34.30%020%0.201CC..EExtended strand (participates in β ladder)trans-126.7145.8-176-52.40000110.6E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.49Å; A198-V248 PolarHBondContact N-O 3.45Å; A198-V248 PolarHBondContact O-N 2.79Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 3.97Å; L200-V248 HydrophobicContact CG-CG1 4.2Å; L200-V248 HydrophobicContact CG-CG2 3.83Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V248-E253 HydrophobicContact CG2-CG 4Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.73Å; V248-Y256 HydrophobicContact CG1-CD2 3.62Å; V248-Y256 HydrophobicContact CG1-CE1 3.63Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.71Å
249P97.4Very high97.7Very high46 Ų4634 Ų3430%0.29919%0.189SC..EExtended strand (participates in β ladder)trans-63.1140.9170.5-20.132.3000111.4H196 G251 E252H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.47Å; P249-G251 PolarHBondContact O-N 2.98Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.44Å; P249-E252 PolarHBondContact O-N 3.48Å
250S95.1Very high97.8Very high57 Ų5733.3 Ų33.340%0.39918%0.184SC..THydrogen-bonded Turntrans-59.6129.2175.7-62.40000111.1H196 E197 E253H196-S250 PolarHBondContact O-N 3Å; H196-S250 PolarHBondContact O-OG 3.15Å; E197-S250 PolarHBondContact N-OG 2.93Å; S250-E253 WeakPolarHBondContact CA-OE1 3.42Å
251G95Very high97.8Very high69 Ų6936.9 Ų36.971%0.71120%0.201SC*.THydrogen-bonded Turntrans89.7-5.9-176.200000114.7P249 E253P249-G251 PolarHBondContact O-N 2.98Å; G251-E253 WeakPolarHBondContact CA-OE2 3.47Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.41Å; G251-E253 PolarHBondContact N-OE2 2.97Å
252E97.1Very high97.7Very high51 Ų5135.5 Ų35.524%0.23820%0.195CC..  trans-100.93.8175.9-66.3-159.7-159.300113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 2.83Å; R218-E252 IonicContact NE-OE2 3.33Å; R218-E252 IonicContact NH2-OE1 3.71Å; R218-E252 IonicContact NH2-OE2 2.67Å; R218-E252 PolarHBondContact NH2-OE2 3.03Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.44Å; P249-E252 PolarHBondContact O-N 3.48Å; E252-Q254 PolarHBondContact O-N 3.01Å; E252-Q254 VanDerWaalsContact O-N 3.07Å; E252-R255 VanDerWaalsContact CD-NH1 3.31Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.41Å; E252-R255 PolarHBondContact O-N 2.71Å; E252-R255 IonicContact OE1-NH1 3.56Å; E252-R255 IonicContact OE2-CZ 3.64Å; E252-R255 IonicContact OE2-NE 3.91Å; E252-R255 IonicContact OE2-NH1 2.7Å; E252-R255 PolarHBondContact OE2-NH1 3.09Å; E252-Y256 HydrophobicContact CB-CE2 4.35Å; E252-Y256 WeakPolarHBondContact O-CD2 3.47Å
253E96.7Very high97.6Very high20 Ų2041.3 Ų41.39%0.09322%0.222CC..G310 helixtrans-56.7-34.8-170.5-58.182.4179.800112.5H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 2.63Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CG 4.38Å; V248-E253 HydrophobicContact CG2-CG 4Å; S250-E253 WeakPolarHBondContact CA-OE1 3.42Å; G251-E253 WeakPolarHBondContact CA-OE2 3.47Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.41Å; G251-E253 PolarHBondContact N-OE2 2.97Å; E253-R255 PolarHBondContact O-N 2.92Å; E253-Y256 PolarHBondContact O-N 3.4Å; E253-Y256 VanDerWaalsContact O-N 3.14Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.52Å; E253-W273 HydrophobicContact CB-CZ3 4.07Å; E253-W273 HydrophobicContact CG-CE3 3.65Å; E253-W273 HydrophobicContact CG-CZ3 3.81Å
254Q96.6Very high97.5Very high105 Ų10541.2 Ų41.249%0.49123%0.228SC..G310 helixtrans-70.7-15.8180-65.1-58.6-45.200114.4E252 W273E252-Q254 PolarHBondContact O-N 3.01Å; E252-Q254 VanDerWaalsContact O-N 3.07Å; Q254-W273 PolarHBondContact NE2-O 3.48Å
255R97.6Very high97.5Very high98 Ų9842.4 Ų42.437%0.3724%0.235SC..G310 helixtrans-76.5-17173.4-63.6174.666.9179.15.4111.9R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.23Å; R218-R255 HydrophobicContact CG-CB 4.39Å; D219-R255 PolarHBondContact N-O 3.35Å; D219-R255 IonicContact OD1-NE 3.66Å; D219-R255 PolarHBondContact OD1-NE 3.44Å; D219-R255 IonicContact OD2-CZ 3.47Å; D219-R255 IonicContact OD2-NE 3.5Å; D219-R255 PolarHBondContact OD2-NE 2.68Å; D219-R255 IonicContact OD2-NH2 3.78Å; D219-R255 PolarHBondContact OD2-NH2 2.95Å; E252-R255 VanDerWaalsContact CD-NH1 3.31Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.41Å; E252-R255 PolarHBondContact O-N 2.71Å; E252-R255 IonicContact OE1-NH1 3.56Å; E252-R255 IonicContact OE2-CZ 3.64Å; E252-R255 IonicContact OE2-NE 3.91Å; E252-R255 IonicContact OE2-NH1 2.7Å; E252-R255 PolarHBondContact OE2-NH1 3.09Å; E253-R255 PolarHBondContact O-N 2.92Å
256Y98.1Very high97.4Very high10 Ų1048.7 Ų48.74%0.03928%0.275CS..EExtended strand (participates in β ladder)trans-97.9132-176.7-68.5-99.7000111.3Q217 R218 Q223 V246 V248 E252 E253Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.24Å; Q217-Y256 WeakPolarHBondContact O-CA 3.22Å; R218-Y256 HydrophobicContact CB-CD1 4.07Å; R218-Y256 HydrophobicContact CB-CE1 3.86Å; R218-Y256 WeakPolarHBondContact CD-OH 3.48Å; R218-Y256 HydrophobicContact CG-CD1 4.43Å; R218-Y256 HydrophobicContact CG-CD2 4.49Å; R218-Y256 HydrophobicContact CG-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CE2 4.07Å; Q223-Y256 HydrophobicContact CG-CE1 4.46Å; V246-Y256 HydrophobicContact CG2-CD1 4.02Å; V246-Y256 HydrophobicContact CG2-CE1 4.42Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.73Å; V248-Y256 HydrophobicContact CG1-CD2 3.62Å; V248-Y256 HydrophobicContact CG1-CE1 3.63Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.71Å; E252-Y256 HydrophobicContact CB-CE2 4.35Å; E252-Y256 WeakPolarHBondContact O-CD2 3.47Å; E253-Y256 PolarHBondContact O-N 3.4Å; E253-Y256 VanDerWaalsContact O-N 3.14Å
257T98.3Very high97.4Very high8 Ų856.1 Ų56.15%0.04931%0.308CS..EExtended strand (participates in β ladder)trans-124.7133174.644.10000111W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.43Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; Q217-T257 PolarHBondContact N-O 3.08Å; Q217-T257 PolarHBondContact O-N 3.1Å; T257-H259 PolarHBondContact OG1-NE2 2.76Å; T257-T270 HydrophobicContact CG2-CG2 3.76Å; T257-L271 CarbonylContact C-O 3.54Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.31Å; T257-R272 HydrophobicContact CG2-CG 3.52Å
258C98.5Very high97.4Very high0 Ų056.3 Ų56.30%031%0.31CS..EExtended strand (participates in β ladder)trans-91.2130.9167.3175.40000109.8C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.38Å; C202-C258 WeakPolarHBondContact SG-CB 3.17Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.21Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.41Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4.04Å; W216-C258 HydrophobicContact CZ2-CB 4.06Å; W216-C258 HydrophobicContact CZ3-CB 4.08Å; C258-T270 CarbonylContact O-C 3.58Å; C258-T270 WeakPolarHBondContact O-CA 3.02Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 3.17Å; C258-L271 PolarHBondContact O-N 3.38Å
259H98.4Very high97.4Very high35 Ų3559.1 Ų59.116%0.16233%0.325CS..EExtended strand (participates in β ladder)trans-110.5130.2176.7-63.6-104.2000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.34Å; T215-H259 PolarHBondContact N-O 3.12Å; T215-H259 PolarHBondContact O-N 3.37Å; Q217-H259 PolarHBondContact OE1-NE2 3.38Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å; T257-H259 PolarHBondContact OG1-NE2 2.76Å; H259-L269 CarbonylContact C-O 3.54Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.46Å; H259-T270 PolarHBondContact ND1-OG1 3.13Å
260V98.6Very high97.4Very high0 Ų061 Ų610%034%0.336CS..EExtended strand (participates in β ladder)trans-123.5123.3-178.1-173.60000109.7P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.91Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.09Å; T186-V260 HydrophobicContact CG2-CG2 4Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 3.47Å; L214-V260 HydrophobicContact CD1-CG1 4.21Å; L214-V260 HydrophobicContact CG-CG2 4.39Å; V260-L265 HydrophobicContact CG1-CD1 4.22Å; V260-P268 WeakPolarHBondContact O-CA 3.45Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.35Å; V260-L269 PolarHBondContact O-N 3.27Å; V260-L271 HydrophobicContact CG2-CD1 4.04Å
261Q98.6Very high97.5Very high103 Ų10360.1 Ų60.148%0.48133%0.326SS..EExtended strand (participates in β ladder)trans-119.7131.4173.8-54-178.73.600109.7I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.26Å; I212-Q261 WeakPolarHBondContact CG1-O 3.23Å; T213-Q261 PolarHBondContact N-O 3.04Å; T213-Q261 PolarHBondContact O-N 3.14Å; Q261-P268 HydrophobicContact CG-CB 4.05Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
262H98.5Very high97.5Very high16 Ų1664 Ų647%0.07432%0.32CS..  trans-156145.9179.5-177.1-98.7000108.4D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.02Å; P184-H262 HydrophobicContact CG-CB 4.02Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.76Å; Y208-H262 PolarHBondContact O-CE1 3.34Å; P209-H262 PolarHBondContact O-NE2 3.28Å; E211-H262 PolarHBondContact O-CD2 3.42Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å; I212-H262 HydrophobicContact CD1-CB 4.39Å; I212-H262 HydrophobicContact CG1-CB 4.14Å; H262-G264 PolarHBondContact ND1-N 3.17Å; H262-G264 PolarHBondContact O-N 3.22Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.14Å; H262-L265 WeakPolarHBondContact O-CB 3.4Å; H262-L265 PolarHBondContact O-N 3Å
263E96.5Very high97.2Very high144 Ų14468.4 Ų68.467%0.67333%0.334SS*.THydrogen-bonded Turntrans-58.8-32.5-178.1-176.7172.4173.900112.7T181 L265T181-E263 HydrophobicContact CG2-CB 4.12Å; T181-E263 HydrophobicContact CG2-CG 4.28Å; E263-L265 PolarHBondContact O-N 2.83Å
264G96.2Very high97.2Very high21 Ų2170.9 Ų70.922%0.21635%0.346CS..THydrogen-bonded Turntrans-72.6-8.9177.700000114.6H262H262-G264 PolarHBondContact ND1-N 3.17Å; H262-G264 PolarHBondContact O-N 3.22Å
265L97.9Very high97.2Very high25 Ų2569.1 Ų69.113%0.13134%0.338CS..  trans-93127177.3-66.9170.6000109.9P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.45Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.23Å; V260-L265 HydrophobicContact CG1-CD1 4.22Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.14Å; H262-L265 WeakPolarHBondContact O-CB 3.4Å; H262-L265 PolarHBondContact O-N 3Å; E263-L265 PolarHBondContact O-N 2.83Å; L265-K267 WeakPolarHBondContact CB-O 3.46Å; L265-K267 PolarHBondContact O-N 3.12Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CG 4.01Å
266P96.9Very high97.2Very high134 Ų13467.4 Ų67.487%0.8734%0.337SS*.SBendtrans-65.3-24.7177.326.8-34.6000112.5
267K97.2Very high97.1Very high161 Ų16170.8 Ų70.870%0.735%0.354SS*.SBendtrans-147.9150.4173.3-62.5-176.5-177177.40109L265L265-K267 WeakPolarHBondContact CB-O 3.46Å; L265-K267 PolarHBondContact O-N 3.12Å
268P97.8Very high97.1Very high80 Ų8074.8 Ų74.852%0.51937%0.373SS..  trans-51.9143.3170.9-27.436.1000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.45Å; Q261-P268 HydrophobicContact CG-CB 4.05Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
269L98.1Very high97Very high59 Ų5979.7 Ų79.731%0.30940%0.398SS..EExtended strand (participates in β ladder)trans-94.6142.8174.5-61177.5000110T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.28Å; H259-L269 CarbonylContact C-O 3.54Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.46Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.35Å; V260-L269 PolarHBondContact O-N 3.27Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CG 4.01Å
270T98.1Very high96.9Very high86 Ų8682.9 Ų82.953%0.52842%0.415SS..EExtended strand (participates in β ladder)trans-119.7122.2169.2-55.80000108T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.76Å; C258-T270 CarbonylContact O-C 3.58Å; C258-T270 WeakPolarHBondContact O-CA 3.02Å; H259-T270 PolarHBondContact ND1-OG1 3.13Å
271L96.8Very high96.7Very high37 Ų3789.3 Ų89.319%0.19445%0.447CS..EExtended strand (participates in β ladder)trans-116.5144.6-176.1-59.5157.5000109.6T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.19Å; M188-L271 HydrophobicContact CG-CB 4.33Å; M188-L271 HydrophobicContact SD-CB 3.81Å; T257-L271 CarbonylContact C-O 3.54Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.31Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 3.17Å; C258-L271 PolarHBondContact O-N 3.38Å; V260-L271 HydrophobicContact CG2-CD1 4.04Å
272R94.9Very high96.6Very high152 Ų15288.2 Ų88.257%0.57444%0.444SS*.  trans-130.3159.1169.8-69-173.6177.7164.1-0.7108.7T257T257-R272 HydrophobicContact CG2-CG 3.52Å
273W90.3Very high96.4Very high143 Ų14394.7 Ų94.754%0.54248%0.478SS..  trans-710173.7-177.449.1000110.9M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CE-CB 3.53Å; H190-W273 HydrophobicContact CB-CD2 4.16Å; H190-W273 HydrophobicContact CB-CG 4.32Å; H190-W273 HydrophobicContact CB-CZ2 3.98Å; H190-W273 AromaticContact CG-CE2 3.72Å; H190-W273 AromaticContact CG-CZ2 3.71Å; H190-W273 AromaticContact ND1-CZ2 3.85Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CD2 4.47Å; L200-W273 HydrophobicContact CD2-CG 4.08Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.52Å; E253-W273 HydrophobicContact CB-CZ3 4.07Å; E253-W273 HydrophobicContact CG-CE3 3.65Å; E253-W273 HydrophobicContact CG-CZ3 3.81Å; Q254-W273 PolarHBondContact NE2-O 3.48Å

Retrieved 273 of 273 residues in 83.9 ms (Link to these results)

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