A0A078BSN2_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A078BSN2, 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
1S94.8Very high98.3Very high97 Ų9737.4 Ų37.468%0.67821%0.205SC*.  0163.6038.80000107.4V102S1-V102 WeakPolarHBondContact CA-O 3.32Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.33Å
2H98.2Very high98.3Very high43 Ų4335.4 Ų35.420%0.19920%0.196CC..EExtended strand (participates in β ladder)trans-139.2158.5-179.3-65.4-76.1000111.1D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 2.77Å; H2-D28 IonicContact CG-OD2 3.53Å; H2-D28 IonicContact ND1-OD1 3.43Å; H2-D28 IonicContact ND1-OD2 3.27Å; H2-D28 PolarHBondContact ND1-OD2 2.86Å; H2-D101 WeakPolarHBondContact O-CA 3.42Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.49Å; H2-V102 PolarHBondContact O-N 3.14Å; H2-L167 HydrophobicContact CB-CD1 4.4Å; H2-L171 HydrophobicContact CB-CD1 3.72Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å
3S98.6Very high98.2Very high24 Ų2438.3 Ų38.317%0.16820%0.202CC..EExtended strand (participates in β ladder)trans-133149.9177.766.30000111.5V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.33Å; S3-D28 PolarHBondContact N-OD1 2.97Å; S3-D28 PolarHBondContact O-N 2.88Å; S3-D28 PolarHBondContact OG-OD1 3.21Å; S3-C100 WeakPolarHBondContact CA-O 3.38Å; S3-D101 WeakPolarHBondContact CB-OD1 3.27Å
4M98.8Very high97.9Very high0 Ų039.5 Ų39.50%021%0.213CC..EExtended strand (participates in β ladder)trans-123.3126.4165.2-176.8172.162.200108.6Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.26Å; M4-Y6 HydrophobicContact SD-CE2 4.14Å; M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 WeakPolarHBondContact CA-O 3.38Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.49Å; M4-G99 WeakPolarHBondContact O-CA 3.21Å; M4-C100 PolarHBondContact N-O 3.03Å; M4-C100 PolarHBondContact O-N 3.18Å; M4-C163 HydrophobicContact CE-CB 4.12Å; M4-C163 WeakPolarHBondContact CE-O 3.35Å; M4-C163 WeakPolarHBondContact CE-SG 3.44Å; M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.43Å; M4-L167 HydrophobicContact CB-CB 4.05Å; 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-Y170 HydrophobicContact SD-CD2 3.76Å; M4-Y170 HydrophobicContact SD-CE2 3.49Å; M4-Y170 WeakPolarHBondContact SD-CE2 3.39Å
5R98.8Very high97.6Very high48 Ų4842.9 Ų42.918%0.18126%0.262CS..EExtended strand (participates in β ladder)trans-131.5139.9-178.2-57.5-62.4178.680.15.6111.1F7 G25 Y26 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.8Å; R5-F7 HydrophobicContact CG-CZ 4.4Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.35Å; R5-Y26 PolarHBondContact N-O 2.93Å; R5-Y26 PolarHBondContact O-N 2.86Å; R5-Y98 WeakPolarHBondContact CA-O 3.08Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NE-OD1 2.71Å; R5-D101 PolarHBondContact NE-OD1 3.36Å; R5-D101 IonicContact NH2-OD1 3.67Å; R5-D101 PolarHBondContact NH2-OD1 2.91Å; R5-D101 IonicContact NH2-OD2 3.66Å; R5-D101 PolarHBondContact NH2-OD2 2.9Å; R5-Y112 PolarHBondContact NH2-OH 2.8Å
6Y98.9Very high97.4Very high11 Ų1153.3 Ų53.34%0.04329%0.294CS..EExtended strand (participates in β ladder)trans-113137.4166.7-70.3-90.3000109.2M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.26Å; M4-Y6 HydrophobicContact SD-CE2 4.14Å; Y6-Y8 HydrophobicContact CD1-CE1 4.34Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.43Å; Y6-V33 HydrophobicContact CE1-CG2 4.06Å; Y6-M97 WeakPolarHBondContact O-CA 3.5Å; Y6-Y98 HydrophobicContact CD2-CD2 4.37Å; Y6-Y98 AromaticContact CD2-CE2 3.58Å; Y6-Y98 HydrophobicContact CD2-CE2 3.58Å; Y6-Y98 AromaticContact CD2-CZ 3.74Å; Y6-Y98 HydrophobicContact CE2-CE2 4.37Å; Y6-Y98 HydrophobicContact CG-CE1 4.33Å; Y6-Y98 HydrophobicContact CG-CE2 4.07Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.09Å; Y6-Y98 PolarHBondContact O-N 3.27Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å
7F98.9Very high97.2Very high82 Ų8253.4 Ų53.436%0.3631%0.311SS..EExtended strand (participates in β ladder)trans-122.9117.9177.8-56.6-94000108.9R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.8Å; R5-F7 HydrophobicContact CG-CZ 4.4Å; F7-A23 WeakPolarHBondContact O-CA 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 PolarHBondContact N-O 3.46Å; F7-V24 PolarHBondContact O-N 2.94Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; F7-R96 CarbonylContact C-O 3.58Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; F7-M97 HydrophobicContact CD1-CB 4.08Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.24Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CZ-CG 4.11Å
8Y98.8Very high97Very high9 Ų955.6 Ų55.64%0.03532%0.318CS..EExtended strand (participates in β ladder)trans-108.6143.2176.3-57.8-15.2000109.7Y6 F21 I22 A23 H69 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.34Å; Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.22Å; Y8-F21 AromaticContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.18Å; Y8-F21 AromaticContact CG-CZ 3.78Å; Y8-F21 HydrophobicContact CG-CZ 3.78Å; Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.46Å; Y8-A23 HydrophobicContact CD1-CB 3.31Å; Y8-A23 HydrophobicContact CE1-CB 3.39Å; Y8-A23 HydrophobicContact CG-CB 4.31Å; Y8-H69 HydrophobicContact CE2-CB 4.47Å; Y8-H69 AromaticContact CE2-CD2 3.91Å; Y8-Q95 WeakPolarHBondContact O-CA 3.39Å; Y8-R96 PolarHBondContact N-O 2.97Å; Y8-R96 PolarHBondContact O-N 2.89Å; Y8-Y98 HydrophobicContact CD2-CE1 4.29Å; Y8-Y98 HydrophobicContact CE1-CE1 4.28Å; Y8-Y98 AromaticContact CE2-CE1 3.65Å; Y8-Y98 HydrophobicContact CE2-CE1 3.65Å; Y8-Y98 AromaticContact CZ-CE1 3.66Å; Y8-Y98 PolarHBondContact OH-OH 3.38Å
9T98.9Very high97Very high43 Ų4354.1 Ų54.126%0.26431%0.31SS..EExtended strand (participates in β ladder)trans-140.6123.2176-58.10000109.3V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.96Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; T9-I22 PolarHBondContact N-O 2.77Å; T9-I22 PolarHBondContact O-N 2.95Å; T9-T93 HydrophobicContact CG2-CG2 3.98Å; T9-I94 WeakPolarHBondContact CA-O 3.49Å; T9-Q95 HydrophobicContact CG2-CG 4.26Å
10S98.7Very high97.1Very high2 Ų255.8 Ų55.81%0.01431%0.311CS..EExtended strand (participates in β ladder)trans-119.9117.6179.4-700000109.5R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.56Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.35Å; S10-F21 WeakPolarHBondContact OG-CD2 3.11Å; S10-D73 WeakPolarHBondContact CB-OD2 3.18Å; S10-D73 WeakPolarHBondContact OG-CB 3.49Å; S10-D73 PolarHBondContact OG-OD2 2.95Å; S10-T93 CarbonylContact O-C 3.52Å; S10-T93 VanDerWaalsContact O-CA 3.31Å; S10-T93 WeakPolarHBondContact O-CA 3.4Å; S10-I94 PolarHBondContact N-O 2.99Å; S10-I94 PolarHBondContact O-N 3.21Å
11V98.6Very high97.2Very high52 Ų5253.2 Ų53.232%0.31530%0.297SS..EExtended strand (participates in β ladder)trans-117.1113.6-176.7-172.50000109.3T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.96Å; V11-P19 CarbonylContact O-C 3.54Å; V11-P19 WeakPolarHBondContact O-CA 3.44Å; V11-R20 PolarHBondContact N-O 3.37Å; V11-R20 PolarHBondContact O-N 3.03Å; V11-H92 WeakPolarHBondContact CA-O 3.42Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å
12S98Very high97.4Very high14 Ų1451 Ų5110%0.09828%0.277CS..  trans-67.6148.9171.5740000110.4S91 H92S12-S91 PolarHBondContact O-OG 2.78Å; S12-H92 PolarHBondContact N-O 2.71Å; S12-H92 PolarHBondContact OG-N 3.01Å; S12-H92 PolarHBondContact OG-O 2.79Å
13R96.6Very high97.4Very high73 Ų7348.9 Ų48.928%0.27527%0.267SS..  trans-143.472.3-179.451.7175.2175.4-161.7-9.4110.7G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.49Å; R13-R16 HydrophobicContact CG-CB 4.16Å; R13-R16 PolarHBondContact NE-O 2.88Å; R13-R16 PolarHBondContact O-N 3.13Å; R13-E18 VanDerWaalsContact CZ-O 3.31Å; R13-E18 PolarHBondContact NE-O 2.9Å; R13-E18 PolarHBondContact NH2-O 3.06Å; R13-D38 IonicContact CZ-OD1 3.41Å; R13-D38 IonicContact CZ-OD2 3.97Å; R13-D38 IonicContact NH1-OD1 2.82Å; R13-D38 IonicContact NH1-OD2 3.52Å; R13-D38 PolarHBondContact NH1-OD2 2.96Å; R13-D38 IonicContact NH2-OD1 2.94Å; R13-D38 PolarHBondContact NH2-OD1 3.16Å; R13-D38 IonicContact NH2-OD2 3.07Å
14P93.7Very high97.4Very high55 Ų5549.2 Ų49.236%0.35727%0.268SS..THydrogen-bonded Turntrans-48.2132.5-177.7-27.435.4000112.1R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 3.33Å; P14-E88 WeakPolarHBondContact CB-O 3.3Å; P14-E88 WeakPolarHBondContact CG-O 3.27Å; P14-G90 VanDerWaalsContact CG-O 3.28Å; P14-G90 WeakPolarHBondContact CG-O 3.45Å
15G93.6Very high97.4Very high91 Ų9149.2 Ų49.294%0.93827%0.268SS*.THydrogen-bonded Turntrans750.3-176.700000116.2R13R13-G15 PolarHBondContact O-N 3Å
16R94.8Very high97.4Very high208 Ų20850.2 Ų50.279%0.78527%0.272SS*.SBendtrans-124.524.2-179.8-58.7-175.1-179.4-178.31113.7R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.49Å; R13-R16 HydrophobicContact CG-CB 4.16Å; R13-R16 PolarHBondContact NE-O 2.88Å; R13-R16 PolarHBondContact O-N 3.13Å; P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 3.33Å
17G93.1Very high97.4Very high56 Ų5649.7 Ų49.758%0.57727%0.27SS*.SBendtrans93-161.6179.700000113.5
18E94.8Very high97.4Very high92 Ų9247.3 Ų47.343%0.4326%0.261SS..SBendtrans-70.5155.5-176.4-63.5-56.7161.200113R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.31Å; R13-E18 PolarHBondContact NE-O 2.9Å; R13-E18 PolarHBondContact NH2-O 3.06Å; E18-R20 PolarHBondContact O-N 3.22Å; E18-R74 IonicContact OE1-CZ 2.72Å; E18-R74 IonicContact OE1-NE 3.55Å; E18-R74 IonicContact OE1-NH1 3.39Å; E18-R74 PolarHBondContact OE1-NH1 2.89Å; E18-R74 VanDerWaalsContact OE1-NH1 3.15Å; E18-R74 IonicContact OE1-NH2 3.52Å; E18-R74 PolarHBondContact OE1-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.29Å; E18-R74 IonicContact OE2-CZ 2.77Å; E18-R74 IonicContact OE2-NE 2.82Å; E18-R74 PolarHBondContact OE2-NE 3.44Å; E18-R74 IonicContact OE2-NH1 3.58Å; E18-R74 PolarHBondContact OE2-NH1 2.82Å; E18-R74 IonicContact OE2-NH2 3.19Å; E18-R74 PolarHBondContact OE2-NH2 2.83Å
19P97.4Very high97.3Very high27 Ų2750 Ų5018%0.17528%0.276CS..PPolyproline II helixtrans-51.3134.6172.9-25.634.5000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.54Å; V11-P19 WeakPolarHBondContact O-CA 3.44Å; P19-R74 HydrophobicContact CG-CB 4.39Å; P19-R74 HydrophobicContact CG-CG 4.22Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.64Å
20R98.4Very high97.3Very high89 Ų8949.3 Ų49.334%0.33627%0.272SS..EExtended strand (participates in β ladder)trans-79.9127.4174.1-176.2-177.5-176.6-178.3-0.4108.8S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.56Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.35Å; V11-R20 PolarHBondContact N-O 3.37Å; V11-R20 PolarHBondContact O-N 3.03Å; E18-R20 PolarHBondContact O-N 3.22Å; R20-I22 HydrophobicContact CG-CG1 4.26Å; R20-D36 IonicContact CZ-OD1 3Å; R20-D36 IonicContact CZ-OD2 3.52Å; R20-D36 IonicContact NE-OD1 2.73Å; R20-D36 PolarHBondContact NE-OD1 2.6Å; R20-D36 IonicContact NE-OD2 3.6Å; R20-D36 IonicContact NH2-OD1 3.63Å; R20-D36 PolarHBondContact NH2-OD1 2.85Å; R20-D36 IonicContact NH2-OD2 3.76Å; R20-D36 PolarHBondContact NH2-OD2 3.11Å; R20-S37 WeakPolarHBondContact CA-OG 2.93Å; R20-D38 VanDerWaalsContact CD-OD2 3.28Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.44Å; R20-D38 IonicContact NE-OD2 2.66Å
21F98.7Very high97.2Very high2 Ų251.8 Ų51.81%0.00928%0.283CS..EExtended strand (participates in β ladder)trans-109.8126.3176.1178.1-84.1000109.7Y8 T9 S10 A23 F35 S37 V66 H69 D73Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.22Å; Y8-F21 AromaticContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.18Å; Y8-F21 AromaticContact CG-CZ 3.78Å; Y8-F21 HydrophobicContact CG-CZ 3.78Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; S10-F21 WeakPolarHBondContact OG-CD2 3.11Å; F21-A23 HydrophobicContact CE1-CB 3.59Å; F21-A23 HydrophobicContact CZ-CB 3.99Å; F21-F35 AromaticContact CD1-CD1 3.65Å; F21-F35 HydrophobicContact CD1-CD1 3.65Å; F21-F35 AromaticContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CD1-CE1 3.74Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.32Å; F21-S37 PolarHBondContact N-OG 3Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 3.36Å; F21-V66 HydrophobicContact CE1-CB 4.04Å; F21-H69 HydrophobicContact CE2-CB 4.26Å; F21-H69 HydrophobicContact CZ-CB 4.17Å; F21-D73 HydrophobicContact CD2-CB 4.48Å
22I98.8Very high97.2Very high49 Ų4949.3 Ų49.325%0.25127%0.268SS..EExtended strand (participates in β ladder)trans-123.7133.2174.5-57.4176.1000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.46Å; T9-I22 PolarHBondContact N-O 2.77Å; T9-I22 PolarHBondContact O-N 2.95Å; R20-I22 HydrophobicContact CG-CG1 4.26Å; I22-V24 HydrophobicContact CG2-CG1 4.46Å; I22-F35 WeakPolarHBondContact CA-O 3.14Å
23A98.8Very high97.3Very high0 Ų048.7 Ų48.70%026%0.264CS..EExtended strand (participates in β ladder)trans-126.2136.7172.300000110.1F7 Y8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.38Å; Y8-A23 HydrophobicContact CD1-CB 3.31Å; Y8-A23 HydrophobicContact CE1-CB 3.39Å; Y8-A23 HydrophobicContact CG-CB 4.31Å; F21-A23 HydrophobicContact CE1-CB 3.59Å; F21-A23 HydrophobicContact CZ-CB 3.99Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.29Å; A23-R34 WeakPolarHBondContact O-CA 3.43Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.33Å; A23-F35 PolarHBondContact O-N 2.83Å; A23-V66 HydrophobicContact CB-CG1 4.24Å
24V98.9Very high97.4Very high30 Ų3049.2 Ų49.218%0.18227%0.266CS..EExtended strand (participates in β ladder)trans-133.1144.9172.7-630000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.49Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 PolarHBondContact N-O 3.46Å; F7-V24 PolarHBondContact O-N 2.94Å; I22-V24 HydrophobicContact CG2-CG1 4.46Å; V24-Y26 HydrophobicContact CB-CE2 4.13Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.26Å; V24-R34 HydrophobicContact CG1-CB 4.43Å; V24-R34 HydrophobicContact CG1-CG 4.21Å
25G98.8Very high97.6Very high0 Ų046.6 Ų46.60%025%0.249CC..EExtended strand (participates in β ladder)trans-119.9138.2176.800000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.35Å; G25-Q31 WeakPolarHBondContact O-CA 3.43Å; G25-F32 WeakPolarHBondContact O-CD1 3.17Å; G25-F32 PolarHBondContact O-N 3Å; G25-V33 PolarHBondContact N-O 2.9Å; G25-V33 VanDerWaalsContact N-O 3.15Å
26Y98.8Very high97.8Very high70 Ų7042.9 Ų42.928%0.27521%0.208SC..EExtended strand (participates in β ladder)trans-125.3142.4178.6-77.6-101.7000110.8M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 WeakPolarHBondContact CA-O 3.38Å; R5-Y26 PolarHBondContact N-O 2.93Å; R5-Y26 PolarHBondContact O-N 2.86Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; V24-Y26 HydrophobicContact CB-CE2 4.13Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.43Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.57Å; Y26-Q31 HydrophobicContact CE1-CG 4.32Å; Y26-Q31 HydrophobicContact CE2-CB 4.06Å; Y26-Q31 HydrophobicContact CE2-CG 3.89Å
27V98.8Very high98Very high0 Ų033.8 Ų33.80%018%0.176CC..EExtended strand (participates in β ladder)trans-111.5118.6156.3176.60000106S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.33Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 2.94Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 2.88Å; V27-F32 HydrophobicContact CG2-CD1 4.04Å; V27-F32 HydrophobicContact CG2-CE1 4.08Å; V27-W50 HydrophobicContact CG2-CH2 3.96Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V27-Y170 HydrophobicContact CG2-CD2 3.9Å; V27-Y170 HydrophobicContact CG2-CG 4.48Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.27Å; V27-L178 HydrophobicContact CB-CD2 4.09Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CG1-CG 4.49Å
28D97.9Very high98.2Very high32 Ų3234.7 Ų34.717%0.17117%0.167CC..THydrogen-bonded Turntrans48.1-125.3-166.3-52-41.9000110.8H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.38Å; H2-D28 IonicContact CE1-OD2 2.77Å; H2-D28 IonicContact CG-OD2 3.53Å; H2-D28 IonicContact ND1-OD1 3.43Å; H2-D28 IonicContact ND1-OD2 3.27Å; H2-D28 PolarHBondContact ND1-OD2 2.86Å; S3-D28 PolarHBondContact N-OD1 2.97Å; S3-D28 PolarHBondContact O-N 2.88Å; S3-D28 PolarHBondContact OG-OD1 3.21Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D97.6Very high98.3Very high66 Ų6631.7 Ų31.735%0.35316%0.159SC..THydrogen-bonded Turntrans-91.110.1179.3-63.9-50.7000113.5V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.94Å; D29-Y208 HydrophobicContact CB-CE2 3.84Å; D29-P209 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 WeakPolarHBondContact OD2-CB 3.27Å; D29-A210 PolarHBondContact OD2-N 3.15Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.76Å
30T97.9Very high98.2Very high27 Ų2736 Ų3617%0.16620%0.196CC..EExtended strand (participates in β ladder)trans-106.4112.6-177.1-61.30000111.8Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.43Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 2.94Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 2.88Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 2.83Å; T30-L178 HydrophobicContact CG2-CD2 3.98Å; T30-Y208 PolarHBondContact OG1-OH 3.15Å
31Q98.4Very high97.9Very high55 Ų5534.7 Ų34.726%0.25720%0.201SC..EExtended strand (participates in β ladder)trans-68.1129.5172.1-167.5-179.8-3.700110.5V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.43Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.57Å; Y26-Q31 HydrophobicContact CE1-CG 4.32Å; Y26-Q31 HydrophobicContact CE2-CB 4.06Å; Y26-Q31 HydrophobicContact CE2-CG 3.89Å; Q31-V33 PolarHBondContact NE2-O 2.02Å; Q31-V33 VanDerWaalsContact NE2-O 3.15Å; Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.43Å
32F98.6Very high97.7Very high0 Ų038.4 Ų38.40%022%0.218CC..EExtended strand (participates in β ladder)trans-119.8-21.4-179.474.6-84.8000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.43Å; G25-F32 WeakPolarHBondContact O-CD1 3.17Å; G25-F32 PolarHBondContact O-N 3Å; V27-F32 HydrophobicContact CG2-CD1 4.04Å; V27-F32 HydrophobicContact CG2-CE1 4.08Å; T30-F32 PolarHBondContact O-N 2.83Å; F32-R47 PolarHBondContact O-N 2.91Å; F32-A48 HydrophobicContact CB-CB 4.08Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.98Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CZ3 4.09Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 VanDerWaalsContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.33Å; F32-I51 VanDerWaalsContact O-CG2 3.27Å; F32-I51 WeakPolarHBondContact O-CG2 3.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.43Å; F32-Y170 AromaticContact CE2-CE2 3.77Å; F32-Y170 HydrophobicContact CE2-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CD2 4.43Å; F32-Y170 AromaticContact CZ-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CE2 3.85Å
33V98.7Very high97.7Very high1 Ų143.4 Ų43.41%0.00623%0.234CC..EExtended strand (participates in β ladder)trans-141.5156.7176.3-72.30000113.1Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.06Å; V24-V33 WeakPolarHBondContact CA-O 3.26Å; G25-V33 PolarHBondContact N-O 2.9Å; G25-V33 VanDerWaalsContact N-O 3.15Å; Q31-V33 PolarHBondContact NE2-O 2.02Å; Q31-V33 VanDerWaalsContact NE2-O 3.15Å; V33-M44 HydrophobicContact CB-CG 4.11Å; V33-M44 HydrophobicContact CB-SD 3.68Å; V33-M44 HydrophobicContact CG1-CG 4.16Å; V33-M44 HydrophobicContact CG1-SD 4.37Å; V33-M44 HydrophobicContact CG2-SD 4.04Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.48Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; V33-W59 HydrophobicContact CG1-CH2 4.04Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å
34R98.6Very high97.7Very high83 Ų8343.9 Ų43.931%0.31324%0.236SC..EExtended strand (participates in β ladder)trans-144.8144.5171.2179.5174.9170.4177.2-3.7111.3A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.29Å; A23-R34 WeakPolarHBondContact O-CA 3.43Å; V24-R34 HydrophobicContact CG1-CB 4.43Å; V24-R34 HydrophobicContact CG1-CG 4.21Å; R34-D36 IonicContact CZ-OD2 3.15Å; R34-D36 IonicContact NH2-OD2 4Å; R34-D36 PolarHBondContact NH2-OD2 3.31Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; R34-E45 PolarHBondContact N-O 2.97Å; R34-E45 PolarHBondContact O-N 2.61Å; R34-R47 HydrophobicContact CB-CG 3.93Å
35F98.8Very high97.6Very high1 Ų145.3 Ų45.30%0.00424%0.241CC..EExtended strand (participates in β ladder)trans-130.2144.9162.5173.9-84.4000109.5F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.65Å; F21-F35 HydrophobicContact CD1-CD1 3.65Å; F21-F35 AromaticContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CD1-CE1 3.74Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.32Å; I22-F35 WeakPolarHBondContact CA-O 3.14Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.33Å; A23-F35 PolarHBondContact O-N 2.83Å; F35-Q42 VanDerWaalsContact CE2-C 3.48Å; F35-Q42 HydrophobicContact CE2-CB 4.18Å; F35-Q42 WeakPolarHBondContact CE2-O 3.38Å; F35-Q42 HydrophobicContact CZ-CB 4.25Å; F35-R43 WeakPolarHBondContact CD2-O 3.42Å; F35-M44 HydrophobicContact CB-CE 4.31Å; F35-M44 HydrophobicContact CB-SD 3.98Å; F35-V66 HydrophobicContact CB-CB 4.49Å; F35-V66 HydrophobicContact CB-CG2 3.92Å; F35-V66 HydrophobicContact CD1-CB 4.33Å; F35-V66 HydrophobicContact CD1-CG2 3.96Å; F35-V66 HydrophobicContact CD2-CB 4.46Å; F35-V66 HydrophobicContact CD2-CG2 3.31Å; F35-V66 HydrophobicContact CE1-CG2 4.31Å; F35-V66 HydrophobicContact CE2-CG2 3.7Å; F35-V66 HydrophobicContact CG-CB 4.19Å; F35-V66 HydrophobicContact CG-CG2 3.45Å; F35-V66 VanDerWaalsContact CG-CG2 3.45Å; F35-V66 HydrophobicContact CZ-CG2 4.19Å; F35-K67 HydrophobicContact CE2-CG 4Å; F35-K67 HydrophobicContact CZ-CG 3.87Å
36D98.6Very high97.6Very high13 Ų1347.6 Ų47.67%0.0726%0.256CS..EExtended strand (participates in β ladder)trans-140.5120.6175.9-165.1-26.2000109.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3Å; R20-D36 IonicContact CZ-OD2 3.52Å; R20-D36 IonicContact NE-OD1 2.73Å; R20-D36 PolarHBondContact NE-OD1 2.6Å; R20-D36 IonicContact NE-OD2 3.6Å; R20-D36 IonicContact NH2-OD1 3.63Å; R20-D36 PolarHBondContact NH2-OD1 2.85Å; R20-D36 IonicContact NH2-OD2 3.76Å; R20-D36 PolarHBondContact NH2-OD2 3.11Å; R34-D36 IonicContact CZ-OD2 3.15Å; R34-D36 IonicContact NH2-OD2 4Å; R34-D36 PolarHBondContact NH2-OD2 3.31Å; D36-D38 PolarHBondContact O-N 3.32Å; D36-D38 PolarHBondContact OD1-N 3Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å; D36-A39 HydrophobicContact CB-CB 4.17Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 3.15Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S98.1Very high97.6Very high17 Ų1750 Ų5012%0.11926%0.264CS..THydrogen-bonded Turntrans-64.7-22.4-179.864.70000112.9R20 F21 A39 Q42R20-S37 WeakPolarHBondContact CA-OG 2.93Å; F21-S37 PolarHBondContact N-OG 3Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 3.36Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-Q42 PolarHBondContact O-NE2 2.86Å
38D97.5Very high97.5Very high74 Ų7450.2 Ų50.240%0.39627%0.266SS..THydrogen-bonded Turntrans-87.1-6.8178.5-74.84.3000112.5R13 R20 D36R13-D38 IonicContact CZ-OD1 3.41Å; R13-D38 IonicContact CZ-OD2 3.97Å; R13-D38 IonicContact NH1-OD1 2.82Å; R13-D38 IonicContact NH1-OD2 3.52Å; R13-D38 PolarHBondContact NH1-OD2 2.96Å; R13-D38 IonicContact NH2-OD1 2.94Å; R13-D38 PolarHBondContact NH2-OD1 3.16Å; R13-D38 IonicContact NH2-OD2 3.07Å; R20-D38 VanDerWaalsContact CD-OD2 3.28Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.44Å; R20-D38 IonicContact NE-OD2 2.66Å; D36-D38 PolarHBondContact O-N 3.32Å; D36-D38 PolarHBondContact OD1-N 3Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å
39A96.8Very high97.4Very high30 Ų3053.5 Ų53.525%0.24829%0.289CS..SBendtrans-70.5145.5175.100000111.3D36 S37 S41 Q42D36-A39 HydrophobicContact CB-CB 4.17Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 3.15Å; D36-A39 VanDerWaalsContact O-N 3.12Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 3.27Å; A39-Q42 WeakPolarHBondContact O-CG 3.23Å; A39-Q42 PolarHBondContact O-N 3.39Å
40A95.1Very high97.4Very high116 Ų11651.2 Ų51.296%0.95928%0.276SS*.SBendtrans-60.6-35.8-177.100000113.9
41S91.1Very high97.4Very high62 Ų6250 Ų5043%0.43427%0.268SS..SBendtrans-86.3-22.7-179.460.20000113.3A39 R43A39-S41 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 3.27Å; S41-R43 PolarHBondContact O-N 3Å
42Q95.9Very high97.4Very high80 Ų8053.4 Ų53.437%0.37428%0.284SS..  trans39.660.4-171.8-58.9-177.8-1800112.2F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.48Å; F35-Q42 HydrophobicContact CE2-CB 4.18Å; F35-Q42 WeakPolarHBondContact CE2-O 3.38Å; F35-Q42 HydrophobicContact CZ-CB 4.25Å; S37-Q42 PolarHBondContact O-NE2 2.86Å; A39-Q42 WeakPolarHBondContact O-CG 3.23Å; A39-Q42 PolarHBondContact O-N 3.39Å; Q42-K67 WeakPolarHBondContact O-CE 3.3Å; Q42-K67 PolarHBondContact O-NZ 2.68Å; Q42-K67 VanDerWaalsContact O-NZ 3.15Å
43R97.9Very high97.3Very high154 Ų15459.1 Ų59.158%0.58131%0.311SS*.  trans-123.1156.3177.9-73.8-176.1176.4-170.7-4.9110.9F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.42Å; S41-R43 PolarHBondContact O-N 3Å; R43-E45 PolarHBondContact O-N 2.98Å; R43-T63 HydrophobicContact CB-CG2 4.5Å; R43-T63 HydrophobicContact CG-CG2 4.26Å
44M98.3Very high97.2Very high10 Ų1059.8 Ų59.85%0.04931%0.314CS..  trans-69.8125.3164.6-17266.382.900107.8V33 R34 F35 W59 N62 T63 V66V33-M44 HydrophobicContact CB-CG 4.11Å; V33-M44 HydrophobicContact CB-SD 3.68Å; V33-M44 HydrophobicContact CG1-CG 4.16Å; V33-M44 HydrophobicContact CG1-SD 4.37Å; V33-M44 HydrophobicContact CG2-SD 4.04Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; F35-M44 HydrophobicContact CB-CE 4.31Å; F35-M44 HydrophobicContact CB-SD 3.98Å; M44-W59 HydrophobicContact CB-CE3 4.22Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; M44-N62 HydrophobicContact CB-CB 4.35Å; M44-N62 HydrophobicContact CE-CB 4.41Å; M44-N62 HydrophobicContact CG-CB 4.29Å; M44-T63 PolarHBondContact N-OG1 2.87Å; M44-V66 HydrophobicContact CE-CB 4.41Å; M44-V66 HydrophobicContact CE-CG1 3.38Å; M44-V66 HydrophobicContact CE-CG2 4.22Å
45E98.3Very high97.2Very high60 Ų6057.5 Ų57.528%0.2832%0.317SS..EExtended strand (participates in β ladder)trans-115140.2-173.7-66.1174.5162.300110.5V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.48Å; R34-E45 PolarHBondContact N-O 2.97Å; R34-E45 PolarHBondContact O-N 2.61Å; R43-E45 PolarHBondContact O-N 2.98Å; E45-R47 IonicContact OE2-CZ 3.63Å; E45-R47 IonicContact OE2-NH2 2.7Å; E45-R47 PolarHBondContact OE2-NH2 3.04Å
46P98.3Very high97.1Very high49 Ų4962.1 Ų62.132%0.31835%0.346SS..EExtended strand (participates in β ladder)trans-66.6144.8172.729.1-34.3000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.71Å; P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å
47R97.9Very high97.1Very high119 Ų11969.3 Ų69.345%0.44938%0.38SS..  trans-129.2-1.3174.2-60.3-64.4171.6-174.3-0.1113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; F32-R47 PolarHBondContact O-N 2.91Å; R34-R47 HydrophobicContact CB-CG 3.93Å; E45-R47 IonicContact OE2-CZ 3.63Å; E45-R47 IonicContact OE2-NH2 2.7Å; E45-R47 PolarHBondContact OE2-NH2 3.04Å
48A97.1Very high97.1Very high5 Ų569 Ų694%0.04138%0.376CS..SBendtrans-136.5144.8172.800000110.6F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.08Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 3.37Å; A48-I51 WeakPolarHBondContact O-CG2 3.03Å; A48-I51 PolarHBondContact O-N 3.22Å
49P97.1Very high97.2Very high102 Ų10267.3 Ų67.366%0.66236%0.364SS*.G310 helixtrans-59.1-38.1-176.6-26.234.8000113.9I51 E52P49-I51 PolarHBondContact O-N 2.8Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.01Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W97.3Very high97.2Very high18 Ų1869.7 Ų69.77%0.06837%0.373CS..G310 helixtrans-69.7-14.1-175.553.4-105.6000114.5V27 F32 A48 Q53 Y170 T177 L178V27-W50 HydrophobicContact CG2-CH2 3.96Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.98Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CZ3 4.09Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 VanDerWaalsContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 3.37Å; W50-Q53 WeakPolarHBondContact O-CG 3.19Å; W50-Q53 PolarHBondContact O-NE2 2.75Å; W50-Y170 HydrophobicContact CE3-CD1 4.4Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD2 4.26Å; W50-Y170 HydrophobicContact CZ3-CE1 4.45Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.29Å; W50-L178 HydrophobicContact CZ2-CD1 3.78Å; W50-L178 HydrophobicContact CZ2-CD2 4.06Å; W50-L178 HydrophobicContact CZ2-CG 4.33Å
51I98.1Very high97.4Very high0 Ų068.9 Ų68.90%035%0.345CS..G310 helixtrans-88.6-19.3173.9-162.671.7000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.33Å; F32-I51 VanDerWaalsContact O-CG2 3.27Å; F32-I51 WeakPolarHBondContact O-CG2 3.47Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; P46-I51 HydrophobicContact CB-CG2 3.71Å; A48-I51 WeakPolarHBondContact O-CG2 3.03Å; A48-I51 PolarHBondContact O-N 3.22Å; P49-I51 PolarHBondContact O-N 2.8Å; I51-Q53 PolarHBondContact O-N 3.02Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.16Å; I51-Y58 HydrophobicContact CD1-CE1 4.25Å; I51-Y58 HydrophobicContact CG1-CE1 4.24Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.79Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.96Å; I51-W59 HydrophobicContact CG2-CZ2 4.35Å; I51-W59 WeakPolarHBondContact O-CZ2 3.27Å; I51-Y170 HydrophobicContact CD1-CD1 3.85Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å
52E97.1Very high97.7Very high128 Ų12867 Ų6760%0.59833%0.33SS*.THydrogen-bonded Turntrans-64-23.5-176.2-64.9-178-174.600113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.09Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 3.01Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 2.95Å
53Q96.4Very high97.8Very high120 Ų12063.8 Ų63.856%0.56132%0.316SS*.THydrogen-bonded Turntrans-71.8-12175.467.1-179.7-6.800114.1W50 I51 G55 N173W50-Q53 WeakPolarHBondContact O-CG 3.19Å; W50-Q53 PolarHBondContact O-NE2 2.75Å; I51-Q53 PolarHBondContact O-N 3.02Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-G55 PolarHBondContact O-N 2.94Å; Q53-N173 PolarHBondContact NE2-ND2 2.99Å; Q53-N173 PolarHBondContact NE2-OD1 3.44Å
54E97.9Very high97.8Very high14 Ų1464.2 Ų64.27%0.06532%0.318CS..SBendtrans-65.3136175.2-65.5-60.2162.400110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3.16Å; E52-E54 PolarHBondContact O-N 2.95Å; E54-Y58 HydrophobicContact CB-CD1 3.71Å; E54-Y58 HydrophobicContact CB-CD2 4.31Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.72Å; E54-Y58 HydrophobicContact CG-CD1 4.19Å; E54-Y58 HydrophobicContact CG-CD2 4.22Å; E54-Y58 HydrophobicContact CG-CE1 4.4Å; E54-Y58 HydrophobicContact CG-CE2 4.41Å; E54-Y58 HydrophobicContact CG-CG 4.11Å; E54-W59 PolarHBondContact O-NE1 2.96Å; E54-R169 IonicContact OE1-CZ 3.6Å; E54-R169 IonicContact OE1-NE 2.74Å; E54-R169 PolarHBondContact OE1-NE 2.82Å; E54-R169 IonicContact OE1-NH2 3.6Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.77Å; E54-R169 IonicContact OE2-NE 3.56Å; E54-R169 IonicContact OE2-NH2 2.8Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; E54-N173 PolarHBondContact OE1-ND2 2.98Å
55G97.5Very high97.8Very high36 Ų3667.4 Ų67.437%0.37134%0.335SS..  trans-69168.3-175.200000114Q53 E57 Y58 W59Q53-G55 PolarHBondContact O-N 2.94Å; G55-E57 PolarHBondContact O-N 3.19Å; G55-E57 VanDerWaalsContact O-N 3.14Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 2.91Å; G55-W59 VanDerWaalsContact O-CD1 3.31Å
56P97.6Very high97.7Very high97 Ų9764.6 Ų64.663%0.6332%0.322SS*.Hα-helixtrans-56.7-33.9-178.222.6-33.7000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.82Å; P56-W59 PolarHBondContact O-N 3.07Å; P56-D60 WeakPolarHBondContact O-CB 3.48Å; P56-D60 PolarHBondContact O-N 3.17Å
57E98Very high97.7Very high164 Ų16465.9 Ų65.977%0.76632%0.322SS*.Hα-helixtrans-60-36.4177.5-63.4-176.7177.500112.9G55 R61G55-E57 PolarHBondContact O-N 3.19Å; G55-E57 VanDerWaalsContact O-N 3.14Å; E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.73Å
58Y98.1Very high97.7Very high10 Ų1062.9 Ų62.94%0.03932%0.323CS..Hα-helixtrans-63-50.4175.2173.4-88.1000110.4I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.25Å; I51-Y58 HydrophobicContact CG1-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CD1 3.71Å; E54-Y58 HydrophobicContact CB-CD2 4.31Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.72Å; E54-Y58 HydrophobicContact CG-CD1 4.19Å; E54-Y58 HydrophobicContact CG-CD2 4.22Å; E54-Y58 HydrophobicContact CG-CE1 4.4Å; E54-Y58 HydrophobicContact CG-CE2 4.41Å; E54-Y58 HydrophobicContact CG-CG 4.11Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 2.91Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.82Å; Y58-R61 PolarHBondContact O-N 3Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.49Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.37Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.19Å; Y58-N62 WeakPolarHBondContact O-CB 3.39Å; Y58-N62 PolarHBondContact O-N 2.7Å; Y58-N62 PolarHBondContact O-ND2 3.27Å; Y58-W166 AromaticContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CZ2 4.32Å; Y58-W166 AromaticContact CD2-CZ3 3.85Å; Y58-W166 HydrophobicContact CD2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CE3 4.18Å; Y58-W166 AromaticContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CH2 3.99Å; Y58-W166 AromaticContact CE2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CZ3 3.77Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.32Å; Y58-Y170 PolarHBondContact OH-OH 3.25Å
59W98.4Very high97.7Very high39 Ų3965.1 Ų65.115%0.14833%0.332CS..Hα-helixtrans-65.8-42.2-177.7-63.4110.8000112.1V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.04Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å; M44-W59 HydrophobicContact CB-CE3 4.22Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.79Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.96Å; I51-W59 HydrophobicContact CG2-CZ2 4.35Å; I51-W59 WeakPolarHBondContact O-CZ2 3.27Å; E54-W59 PolarHBondContact O-NE1 2.96Å; G55-W59 VanDerWaalsContact O-CD1 3.31Å; P56-W59 PolarHBondContact O-N 3.07Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 3.12Å; W59-T63 PolarHBondContact O-OG1 2.94Å
60D98.3Very high97.7Very high81 Ų8161.1 Ų61.143%0.43331%0.307SS..Hα-helixtrans-67.6-40.9178.3-74.8-20000111.9P56 R64P56-D60 WeakPolarHBondContact O-CB 3.48Å; P56-D60 PolarHBondContact O-N 3.17Å; D60-R64 WeakPolarHBondContact O-CB 3.35Å; D60-R64 WeakPolarHBondContact O-CG 3.22Å; D60-R64 PolarHBondContact O-N 3.23Å; D60-R64 PolarHBondContact O-NE 3.22Å
61R98Very high97.7Very high98 Ų9865.6 Ų65.637%0.3733%0.329SS..Hα-helixtrans-64.6-50.6175.7-175.6-177.167.9-172.1-0.4111E57 Y58 T63 R64 N65E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.73Å; Y58-R61 PolarHBondContact O-N 3Å; R61-T63 PolarHBondContact O-N 3.13Å; R61-R64 PolarHBondContact O-N 3Å; R61-N65 VanDerWaalsContact O-CG 3.22Å; R61-N65 PolarHBondContact O-N 2.66Å; R61-N65 PolarHBondContact O-OD1 2.93Å
62N97.9Very high97.7Very high22 Ų2268.9 Ų68.912%0.11835%0.349CS..Hα-helixtrans-65.8-38.7-178.7-75.6-61.3000112M44 Y58 R64 N65 V66M44-N62 HydrophobicContact CB-CB 4.35Å; M44-N62 HydrophobicContact CE-CB 4.41Å; M44-N62 HydrophobicContact CG-CB 4.29Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.49Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.37Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.19Å; Y58-N62 WeakPolarHBondContact O-CB 3.39Å; Y58-N62 PolarHBondContact O-N 2.7Å; Y58-N62 PolarHBondContact O-ND2 3.27Å; N62-R64 PolarHBondContact O-N 3.41Å; N62-N65 PolarHBondContact O-N 2.82Å; N62-V66 WeakPolarHBondContact O-CG2 3.48Å; N62-V66 PolarHBondContact O-N 3.23Å
63T98.5Very high97.7Very high14 Ų1462.9 Ų62.99%0.08632%0.321CS..Hα-helixtrans-59.9-45.2173.3-63.30000111.5R43 M44 W59 R61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.5Å; R43-T63 HydrophobicContact CG-CG2 4.26Å; M44-T63 PolarHBondContact N-OG1 2.87Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 3.12Å; W59-T63 PolarHBondContact O-OG1 2.94Å; R61-T63 PolarHBondContact O-N 3.13Å; T63-V66 WeakPolarHBondContact O-CG2 3.26Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.36Å; T63-K67 WeakPolarHBondContact O-CG 3.38Å; T63-K67 PolarHBondContact O-N 3.42Å
64R98.3Very high97.7Very high163 Ų16362.3 Ų62.362%0.61531%0.313SS*.Hα-helixtrans-62-43.2175.6-78-178.3-72.4138.3-9.1111.8D60 R61 N62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.35Å; D60-R64 WeakPolarHBondContact O-CG 3.22Å; D60-R64 PolarHBondContact O-N 3.23Å; D60-R64 PolarHBondContact O-NE 3.22Å; R61-R64 PolarHBondContact O-N 3Å; N62-R64 PolarHBondContact O-N 3.41Å; R64-K67 PolarHBondContact O-N 3.28Å; R64-A68 WeakPolarHBondContact O-CB 3.4Å; R64-A68 PolarHBondContact O-N 2.79Å
65N97.1Very high97.6Very high76 Ų7664.4 Ų64.441%0.40633%0.333SS..Hα-helixtrans-62.2-45.4-179.3-70.9-5.7000112.6R61 N62 A68 H69R61-N65 VanDerWaalsContact O-CG 3.22Å; R61-N65 PolarHBondContact O-N 2.66Å; R61-N65 PolarHBondContact O-OD1 2.93Å; N62-N65 PolarHBondContact O-N 2.82Å; N65-A68 PolarHBondContact O-N 3.03Å; N65-H69 PolarHBondContact O-N 3.11Å; N65-H69 PolarHBondContact O-ND1 3.15Å
66V97.6Very high97.7Very high2 Ų265.2 Ų65.21%0.01233%0.329CS..Hα-helixtrans-72.3-32.8178.3-64.20000112.7F21 A23 F35 M44 N62 T63 H69 S70F21-V66 HydrophobicContact CE1-CB 4.04Å; A23-V66 HydrophobicContact CB-CG1 4.24Å; F35-V66 HydrophobicContact CB-CB 4.49Å; F35-V66 HydrophobicContact CB-CG2 3.92Å; F35-V66 HydrophobicContact CD1-CB 4.33Å; F35-V66 HydrophobicContact CD1-CG2 3.96Å; F35-V66 HydrophobicContact CD2-CB 4.46Å; F35-V66 HydrophobicContact CD2-CG2 3.31Å; F35-V66 HydrophobicContact CE1-CG2 4.31Å; F35-V66 HydrophobicContact CE2-CG2 3.7Å; F35-V66 HydrophobicContact CG-CB 4.19Å; F35-V66 HydrophobicContact CG-CG2 3.45Å; F35-V66 VanDerWaalsContact CG-CG2 3.45Å; F35-V66 HydrophobicContact CZ-CG2 4.19Å; M44-V66 HydrophobicContact CE-CB 4.41Å; M44-V66 HydrophobicContact CE-CG1 3.38Å; M44-V66 HydrophobicContact CE-CG2 4.22Å; N62-V66 WeakPolarHBondContact O-CG2 3.48Å; N62-V66 PolarHBondContact O-N 3.23Å; T63-V66 WeakPolarHBondContact O-CG2 3.26Å; V66-H69 PolarHBondContact O-N 2.8Å; V66-S70 PolarHBondContact O-N 3.19Å
67K98Very high97.7Very high76 Ų7661.1 Ų61.133%0.3330%0.302SS..Hα-helixtrans-63.9-43.7170.8-76.1-172.7-179.8-169.50111.7F35 Q42 T63 R64 S70 Q71F35-K67 HydrophobicContact CE2-CG 4Å; F35-K67 HydrophobicContact CZ-CG 3.87Å; Q42-K67 WeakPolarHBondContact O-CE 3.3Å; Q42-K67 PolarHBondContact O-NZ 2.68Å; Q42-K67 VanDerWaalsContact O-NZ 3.15Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.36Å; T63-K67 WeakPolarHBondContact O-CG 3.38Å; T63-K67 PolarHBondContact O-N 3.42Å; R64-K67 PolarHBondContact O-N 3.28Å; K67-S70 PolarHBondContact O-N 3.2Å; K67-S70 PolarHBondContact O-OG 3.27Å; K67-Q71 PolarHBondContact O-N 2.82Å
68A97.9Very high97.6Very high56 Ų5654.9 Ų54.946%0.46328%0.281SS..Hα-helixtrans-60.3-46.6174.600000111R64 N65 S70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.4Å; R64-A68 PolarHBondContact O-N 2.79Å; N65-A68 PolarHBondContact O-N 3.03Å; A68-S70 VanDerWaalsContact C-N 3.33Å; A68-S70 PolarHBondContact O-N 3.27Å; A68-Q71 PolarHBondContact O-N 2.9Å; A68-Q71 VanDerWaalsContact O-N 3.14Å; A68-T72 PolarHBondContact O-N 2.85Å; A68-T72 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-OG1 3.19Å
69H96.7Very high97.5Very high51 Ų5157 Ų5724%0.23630%0.295CS..Hα-helixtrans-59-40.9174.9-85.780.2000112.8Y8 F21 N65 V66 Q71 T72 D73Y8-H69 HydrophobicContact CE2-CB 4.47Å; Y8-H69 AromaticContact CE2-CD2 3.91Å; F21-H69 HydrophobicContact CE2-CB 4.26Å; F21-H69 HydrophobicContact CZ-CB 4.17Å; N65-H69 PolarHBondContact O-N 3.11Å; N65-H69 PolarHBondContact O-ND1 3.15Å; V66-H69 PolarHBondContact O-N 2.8Å; H69-Q71 PolarHBondContact O-N 3.23Å; H69-T72 WeakPolarHBondContact O-CB 3.33Å; H69-T72 PolarHBondContact O-N 3.15Å; H69-T72 VanDerWaalsContact O-N 3.11Å; H69-D73 PolarHBondContact O-N 3.35Å
70S97Very high97.5Very high18 Ų1855.7 Ų55.713%0.12629%0.291CS..Hα-helixtrans-59.6-34.7177.376.50000112.9V66 K67 A68 R74V66-S70 PolarHBondContact O-N 3.19Å; K67-S70 PolarHBondContact O-N 3.2Å; K67-S70 PolarHBondContact O-OG 3.27Å; A68-S70 VanDerWaalsContact C-N 3.33Å; A68-S70 PolarHBondContact O-N 3.27Å; S70-R74 WeakPolarHBondContact O-CB 3.44Å; S70-R74 PolarHBondContact O-N 3.37Å; S70-R74 VanDerWaalsContact O-N 3.09Å
71Q97.4Very high97.4Very high113 Ų11355.1 Ų55.153%0.52828%0.283SS..Hα-helixtrans-73.9-39.1175.6-61-54-53.100111.7K67 A68 H69 R74 A75K67-Q71 PolarHBondContact O-N 2.82Å; A68-Q71 PolarHBondContact O-N 2.9Å; A68-Q71 VanDerWaalsContact O-N 3.14Å; H69-Q71 PolarHBondContact O-N 3.23Å; Q71-R74 WeakPolarHBondContact O-CB 3.23Å; Q71-R74 PolarHBondContact O-N 3.29Å; Q71-A75 PolarHBondContact O-N 3.33Å; Q71-A75 VanDerWaalsContact O-N 3.12Å
72T97.4Very high97.4Very high69 Ų6952.6 Ų52.642%0.42329%0.287SS..Hα-helixtrans-60-47.3173-600000111.2A68 H69 R74 A75 N76A68-T72 PolarHBondContact O-N 2.85Å; A68-T72 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-OG1 3.19Å; H69-T72 WeakPolarHBondContact O-CB 3.33Å; H69-T72 PolarHBondContact O-N 3.15Å; H69-T72 VanDerWaalsContact O-N 3.11Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.89Å; T72-A75 PolarHBondContact O-N 2.84Å; T72-A75 VanDerWaalsContact O-N 3.14Å; T72-N76 WeakPolarHBondContact O-CB 3.32Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.38Å; T72-N76 PolarHBondContact O-ND2 3.12Å
73D96.8Very high97.4Very high1 Ų154 Ų541%0.00529%0.291CS..Hα-helixtrans-64.6-37179.2-83.312.5000112.4S10 F21 H69 A75 N76 L77S10-D73 WeakPolarHBondContact CB-OD2 3.18Å; S10-D73 WeakPolarHBondContact OG-CB 3.49Å; S10-D73 PolarHBondContact OG-OD2 2.95Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; H69-D73 PolarHBondContact O-N 3.35Å; D73-A75 VanDerWaalsContact C-N 3.34Å; D73-A75 PolarHBondContact O-N 3.03Å; D73-N76 PolarHBondContact O-N 2.76Å; D73-L77 WeakPolarHBondContact O-CB 3.31Å; D73-L77 WeakPolarHBondContact O-CG 3.41Å; D73-L77 PolarHBondContact O-N 3.29Å
74R96.7Very high97.3Very high109 Ų10956.5 Ų56.541%0.41130%0.3SS..Hα-helixtrans-57.5-46.6171.4174.1-172.2168.7162.814.2111.6E18 P19 S70 Q71 T72 G78E18-R74 IonicContact OE1-CZ 2.72Å; E18-R74 IonicContact OE1-NE 3.55Å; E18-R74 IonicContact OE1-NH1 3.39Å; E18-R74 PolarHBondContact OE1-NH1 2.89Å; E18-R74 VanDerWaalsContact OE1-NH1 3.15Å; E18-R74 IonicContact OE1-NH2 3.52Å; E18-R74 PolarHBondContact OE1-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.29Å; E18-R74 IonicContact OE2-CZ 2.77Å; E18-R74 IonicContact OE2-NE 2.82Å; E18-R74 PolarHBondContact OE2-NE 3.44Å; E18-R74 IonicContact OE2-NH1 3.58Å; E18-R74 PolarHBondContact OE2-NH1 2.82Å; E18-R74 IonicContact OE2-NH2 3.19Å; E18-R74 PolarHBondContact OE2-NH2 2.83Å; P19-R74 HydrophobicContact CG-CB 4.39Å; P19-R74 HydrophobicContact CG-CG 4.22Å; S70-R74 WeakPolarHBondContact O-CB 3.44Å; S70-R74 PolarHBondContact O-N 3.37Å; S70-R74 VanDerWaalsContact O-N 3.09Å; Q71-R74 WeakPolarHBondContact O-CB 3.23Å; Q71-R74 PolarHBondContact O-N 3.29Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.89Å; R74-G78 PolarHBondContact O-N 2.75Å
75A97.4Very high97.3Very high58 Ų5856 Ų5648%0.47931%0.309SS..Hα-helixtrans-67.4-38177.100000111.9Q71 T72 D73 G78 T79Q71-A75 PolarHBondContact O-N 3.33Å; Q71-A75 VanDerWaalsContact O-N 3.12Å; T72-A75 PolarHBondContact O-N 2.84Å; T72-A75 VanDerWaalsContact O-N 3.14Å; D73-A75 VanDerWaalsContact C-N 3.34Å; D73-A75 PolarHBondContact O-N 3.03Å; A75-G78 PolarHBondContact O-N 2.88Å; A75-T79 PolarHBondContact O-N 2.77Å; A75-T79 PolarHBondContact O-OG1 2.89Å
76N97.8Very high97.3Very high53 Ų5355.2 Ų55.228%0.28330%0.303SS..Hα-helixtrans-65.6-38.6177.4-70.9-17.7000112T72 D73 G78 T79 L80 I94T72-N76 WeakPolarHBondContact O-CB 3.32Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.38Å; T72-N76 PolarHBondContact O-ND2 3.12Å; D73-N76 PolarHBondContact O-N 2.76Å; N76-G78 VanDerWaalsContact C-N 3.29Å; N76-G78 PolarHBondContact O-N 3.41Å; N76-T79 WeakPolarHBondContact O-CB 3.39Å; N76-T79 PolarHBondContact O-N 3.25Å; N76-T79 VanDerWaalsContact O-N 3.09Å; N76-L80 WeakPolarHBondContact O-CB 3.42Å; N76-L80 WeakPolarHBondContact O-CG 3.48Å; N76-L80 PolarHBondContact O-N 2.98Å; N76-I94 HydrophobicContact CB-CD1 3.64Å
77L97.7Very high97.1Very high10 Ų1058.7 Ų58.75%0.05233%0.327CS..Hα-helixtrans-57.6-42.8174.7-80.6163.3000111.5P19 D73 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.64Å; D73-L77 WeakPolarHBondContact O-CB 3.31Å; D73-L77 WeakPolarHBondContact O-CG 3.41Å; D73-L77 PolarHBondContact O-N 3.29Å; L77-R81 VanDerWaalsContact O-CB 3.32Å; L77-R81 WeakPolarHBondContact O-CB 3.34Å; L77-R81 PolarHBondContact O-N 2.93Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.06Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.77Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.07Å; L77-Y117 HydrophobicContact CD2-CE2 4.33Å
78G95.8Very high96.8Very high33 Ų3361.1 Ų61.134%0.3434%0.34SS..Hα-helixtrans-66.4-39.1174.300000113R74 A75 N76 G82R74-G78 PolarHBondContact O-N 2.75Å; A75-G78 PolarHBondContact O-N 2.88Å; N76-G78 VanDerWaalsContact C-N 3.29Å; N76-G78 PolarHBondContact O-N 3.41Å; G78-G82 PolarHBondContact O-N 2.82Å
79T97.4Very high96.5Very high55 Ų5565.5 Ų65.534%0.33736%0.355SS..Hα-helixtrans-66-48.6178.2-59.20000112A75 N76 G82 Y83A75-T79 PolarHBondContact O-N 2.77Å; A75-T79 PolarHBondContact O-OG1 2.89Å; N76-T79 WeakPolarHBondContact O-CB 3.39Å; N76-T79 PolarHBondContact O-N 3.25Å; N76-T79 VanDerWaalsContact O-N 3.09Å; T79-G82 WeakPolarHBondContact O-CA 3.28Å; T79-G82 PolarHBondContact O-N 2.97Å; T79-G82 VanDerWaalsContact O-N 3.1Å; T79-Y83 HydrophobicContact CG2-CD1 4.35Å; T79-Y83 HydrophobicContact CG2-CD2 4.46Å; T79-Y83 HydrophobicContact CG2-CE1 3.74Å; T79-Y83 HydrophobicContact CG2-CE2 3.88Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 2.98Å
80L97.9Very high96.4Very high11 Ų1164 Ų646%0.05835%0.353CS..Hα-helixtrans-63.7-43-179.6-69.7173.9000111.3N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.42Å; N76-L80 WeakPolarHBondContact O-CG 3.48Å; N76-L80 PolarHBondContact O-N 2.98Å; L80-G82 PolarHBondContact O-N 3.15Å; L80-Y83 HydrophobicContact CD2-CD2 4.14Å; L80-Y83 PolarHBondContact O-N 3.47Å; L80-Y84 HydrophobicContact CD2-CE2 4.41Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.42Å; L80-Y84 PolarHBondContact O-N 2.99Å; L80-I94 HydrophobicContact CD1-CD1 3.54Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; L80-Y117 HydrophobicContact CB-CD1 4.48Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 4.11Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CD2 3.47Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.47Å; L80-Y117 HydrophobicContact CD1-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CG 3.93Å; L80-Y117 HydrophobicContact CG-CD2 4.43Å; L80-Y117 HydrophobicContact CG-CE2 4.48Å; L80-Y122 HydrophobicContact CD2-CD2 4.35Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.59Å; L80-Y122 VanDerWaalsContact CD2-OH 3.31Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å
81R96.9Very high96.4Very high70 Ų7066.7 Ų66.726%0.26437%0.372SS..Hα-helixtrans-53.1-41.4172.7-172.9-173.765.6-175.49.9111.7L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.32Å; L77-R81 WeakPolarHBondContact O-CB 3.34Å; L77-R81 PolarHBondContact O-N 2.93Å; L77-R81 VanDerWaalsContact O-N 3.12Å; R81-N85 PolarHBondContact O-N 2.89Å; R81-N85 VanDerWaalsContact O-N 3.09Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.22Å; R81-Q86 PolarHBondContact O-N 3.46Å; R81-E88 IonicContact CZ-OE1 3.51Å; R81-E88 IonicContact NH1-OE1 3.42Å; R81-E88 IonicContact NH2-OE1 2.74Å; R81-E88 PolarHBondContact NH2-OE1 2.77Å
82G96.9Very high96.4Very high44 Ų4462.1 Ų62.145%0.45435%0.351SS..Hα-helixtrans-65.5-45.4174.500000113.3G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.82Å; T79-G82 WeakPolarHBondContact O-CA 3.28Å; T79-G82 PolarHBondContact O-N 2.97Å; T79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 3.15Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.37Å; G82-N85 PolarHBondContact O-N 3.29Å
83Y97.8Very high96.5Very high52 Ų5260.4 Ų60.420%0.20434%0.341CS..Hα-helixtrans-60.6-36.4178-67.1-10000113T79 L80 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.35Å; T79-Y83 HydrophobicContact CG2-CD2 4.46Å; T79-Y83 HydrophobicContact CG2-CE1 3.74Å; T79-Y83 HydrophobicContact CG2-CE2 3.88Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 2.98Å; L80-Y83 HydrophobicContact CD2-CD2 4.14Å; L80-Y83 PolarHBondContact O-N 3.47Å; Y83-A138 HydrophobicContact CD2-CB 4.43Å; Y83-I141 HydrophobicContact CD1-CD1 4.16Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4.04Å; Y83-I141 HydrophobicContact CE2-CB 4.12Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.11Å; Y83-K145 PolarHBondContact OH-NZ 2.8Å
84Y97.8Very high96.6Very high67 Ų6760.7 Ų60.726%0.26334%0.342SS..THydrogen-bonded Turntrans-92.93.7179.9-69.3-72.5000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.41Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.42Å; L80-Y84 PolarHBondContact O-N 2.99Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.37Å; Y84-Q86 PolarHBondContact O-N 3Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.46Å; Y84-Y117 HydrophobicContact CD2-CE1 3.46Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.46Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.43Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.45Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.15Å; Y84-D136 PolarHBondContact OH-OD2 2.82Å; Y84-A138 HydrophobicContact CD1-CB 4.26Å; Y84-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CE1-CB 3.7Å; Y84-A138 HydrophobicContact CE2-CB 3.95Å
85N96.8Very high96.7Very high151 Ų15159.4 Ų59.481%0.80734%0.341SS*.THydrogen-bonded Turntrans51.540.9-177.3-57-60.8000113.5R81 G82R81-N85 PolarHBondContact O-N 2.89Å; R81-N85 VanDerWaalsContact O-N 3.09Å; G82-N85 PolarHBondContact O-N 3.29Å
86Q97.1Very high96.7Very high61 Ų6157.6 Ų57.629%0.28532%0.321SS..  trans-88.9154.4-176.4-71.5164.5-36.600112.3R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.22Å; R81-Q86 PolarHBondContact O-N 3.46Å; Y84-Q86 PolarHBondContact O-N 3Å; Q86-H92 PolarHBondContact NE2-CE1 2.71Å; Q86-H92 PolarHBondContact OE1-CE1 3.4Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; Q86-D118 PolarHBondContact NE2-OD2 2.92Å
87S94.6Very high96.8Very high74 Ų7456.1 Ų56.152%0.51731%0.313SS..  trans-69.3153179.661.50000112.9D89 G90S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 2.96Å; S87-G90 PolarHBondContact O-N 3.16Å
88E91.1Very high96.8Very high128 Ų12856.5 Ų56.560%0.59831%0.314SS*.THydrogen-bonded Turntrans-70.7-23.1177.6-55.9-154128.100114.2P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.3Å; P14-E88 WeakPolarHBondContact CG-O 3.27Å; R81-E88 IonicContact CZ-OE1 3.51Å; R81-E88 IonicContact NH1-OE1 3.42Å; R81-E88 IonicContact NH2-OE1 2.74Å; R81-E88 PolarHBondContact NH2-OE1 2.77Å; E88-G90 PolarHBondContact O-N 3.02Å
89D91.7Very high97Very high147 Ų14755 Ų5579%0.78630%0.298SS*.THydrogen-bonded Turntrans-79.3-8.2-178-58.6-39.3000113.1S87S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 2.96Å
90G93.7Very high97.1Very high19 Ų1952.3 Ų52.320%0.19628%0.282CS..  trans-77.8133.4-179.500000113.1P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.28Å; P14-G90 WeakPolarHBondContact CG-O 3.45Å; S87-G90 PolarHBondContact O-N 3.16Å; E88-G90 PolarHBondContact O-N 3.02Å; G90-H92 PolarHBondContact O-CD2 3.32Å
91S97.5Very high97.1Very high75 Ų7553.2 Ų53.252%0.52429%0.286SS..  trans-79.3129.2164.8-176.80000109S12S12-S91 PolarHBondContact O-OG 2.78Å
92H98.4Very high97.2Very high17 Ų1749.9 Ų49.98%0.07927%0.274CS..  trans-130.4153.5-177.1-64.9-72.6000110.8V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.42Å; S12-H92 PolarHBondContact N-O 2.71Å; S12-H92 PolarHBondContact OG-N 3.01Å; S12-H92 PolarHBondContact OG-O 2.79Å; L77-H92 HydrophobicContact CD2-CB 4.06Å; Q86-H92 PolarHBondContact NE2-CE1 2.71Å; Q86-H92 PolarHBondContact OE1-CE1 3.4Å; G90-H92 PolarHBondContact O-CD2 3.32Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 3.37Å; H92-D118 WeakPolarHBondContact CA-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 3.42Å; H92-D118 IonicContact CG-OD1 3.54Å; H92-D118 IonicContact CG-OD2 3.56Å; H92-D118 IonicContact ND1-OD1 2.66Å; H92-D118 IonicContact ND1-OD2 3.66Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å
93T98.7Very high97.2Very high34 Ų3447.9 Ų47.921%0.20925%0.254CS..EExtended strand (participates in β ladder)trans-126.4130-175.7-52.60000111.3T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.98Å; S10-T93 CarbonylContact O-C 3.52Å; S10-T93 VanDerWaalsContact O-CA 3.31Å; S10-T93 WeakPolarHBondContact O-CA 3.4Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.1Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.48Å; T93-D118 PolarHBondContact N-OD1 2.65Å; T93-D118 PolarHBondContact O-N 2.99Å
94I98.8Very high97.1Very high7 Ų751.5 Ų51.54%0.03628%0.283CS..EExtended strand (participates in β ladder)trans-104.4132.6161.6-63.4173.6000107.7T9 S10 N76 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.49Å; S10-I94 PolarHBondContact N-O 2.99Å; S10-I94 PolarHBondContact O-N 3.21Å; N76-I94 HydrophobicContact CB-CD1 3.64Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.77Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.07Å; L80-I94 HydrophobicContact CD1-CD1 3.54Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; I94-A116 WeakPolarHBondContact CA-O 3.44Å; I94-Y117 HydrophobicContact CG1-CD2 3.96Å; I94-Y117 HydrophobicContact CG1-CE2 4.35Å
95Q98.8Very high96.9Very high81 Ų8152.7 Ų52.738%0.37929%0.294SS..EExtended strand (participates in β ladder)trans-121.1141169.9-61.2173.7-93.300109Y8 T9 T93 D115 A116Y8-Q95 WeakPolarHBondContact O-CA 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.26Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-D115 CarbonylContact O-C 3.49Å; Q95-D115 VanDerWaalsContact O-CA 3.25Å; Q95-D115 WeakPolarHBondContact O-CA 3.45Å; Q95-A116 HydrophobicContact CB-CB 4.33Å; Q95-A116 PolarHBondContact N-O 2.63Å; Q95-A116 PolarHBondContact O-N 2.9Å
96R98.6Very high96.9Very high20 Ų2046.1 Ų46.18%0.07526%0.262CS..EExtended strand (participates in β ladder)trans-131.5134.3175.1170.5172.9-67.8-179.8-0.5109.7F7 Y8 Y98 Q114 D115F7-R96 CarbonylContact C-O 3.58Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; Y8-R96 PolarHBondContact N-O 2.97Å; Y8-R96 PolarHBondContact O-N 2.89Å; R96-Y98 HydrophobicContact CG-CD1 4.09Å; R96-Q114 WeakPolarHBondContact CA-O 3.15Å; R96-D115 VanDerWaalsContact CB-OD1 3.23Å; R96-D115 WeakPolarHBondContact CB-OD1 3.42Å; R96-D115 WeakPolarHBondContact CG-OD1 3.37Å; R96-D115 IonicContact CZ-OD1 2.95Å; R96-D115 IonicContact CZ-OD2 4Å; R96-D115 IonicContact NE-OD1 2.72Å; R96-D115 PolarHBondContact NE-OD1 2.66Å; R96-D115 IonicContact NE-OD2 3.36Å; R96-D115 PolarHBondContact NE-OD2 2.87Å; R96-D115 IonicContact NH2-OD1 3.84Å; R96-D115 IonicContact NH2-OD2 2.69Å; R96-D115 PolarHBondContact NH2-OD2 2.91Å
97M98.8Very high96.9Very high23 Ų2351.3 Ų51.311%0.11328%0.279CS..EExtended strand (participates in β ladder)trans-123.2130.2168.8-172.6-78.7-68.200108.9Y6 F7 Y112 Q113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.5Å; F7-M97 HydrophobicContact CD1-CB 4.08Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.24Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CZ-CG 4.11Å; M97-Y112 HydrophobicContact CE-CD1 4.18Å; M97-Y112 HydrophobicContact CE-CG 4.1Å; M97-Q113 CarbonylContact O-C 3.58Å; M97-Q113 WeakPolarHBondContact O-CA 3.31Å; M97-Q114 HydrophobicContact CB-CG 4.11Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.92Å; M97-Q114 PolarHBondContact N-O 3.06Å; M97-Q114 PolarHBondContact O-N 2.9Å
98Y98.8Very high97.1Very high18 Ų1850.7 Ų50.77%0.07127%0.267CS..EExtended strand (participates in β ladder)trans-146.4159.1170.971-91.2000111.3R5 Y6 Y8 R96 Y112 W155 Y158R5-Y98 WeakPolarHBondContact CA-O 3.08Å; Y6-Y98 HydrophobicContact CD2-CD2 4.37Å; Y6-Y98 AromaticContact CD2-CE2 3.58Å; Y6-Y98 HydrophobicContact CD2-CE2 3.58Å; Y6-Y98 AromaticContact CD2-CZ 3.74Å; Y6-Y98 HydrophobicContact CE2-CE2 4.37Å; Y6-Y98 HydrophobicContact CG-CE1 4.33Å; Y6-Y98 HydrophobicContact CG-CE2 4.07Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.09Å; Y6-Y98 PolarHBondContact O-N 3.27Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å; Y8-Y98 HydrophobicContact CD2-CE1 4.29Å; Y8-Y98 HydrophobicContact CE1-CE1 4.28Å; Y8-Y98 AromaticContact CE2-CE1 3.65Å; Y8-Y98 HydrophobicContact CE2-CE1 3.65Å; Y8-Y98 AromaticContact CZ-CE1 3.66Å; Y8-Y98 PolarHBondContact OH-OH 3.38Å; R96-Y98 HydrophobicContact CG-CD1 4.09Å; Y98-Y112 CarbonylContact C-O 3.58Å; Y98-Y112 WeakPolarHBondContact CA-O 3.42Å; Y98-Y112 WeakPolarHBondContact CB-O 3.29Å; Y98-W155 HydrophobicContact CD1-CH2 4.11Å; Y98-W155 HydrophobicContact CD1-CZ3 4.39Å; Y98-W155 HydrophobicContact CD2-CH2 4.25Å; Y98-W155 AromaticContact CD2-CZ3 3.74Å; Y98-W155 HydrophobicContact CD2-CZ3 3.74Å; Y98-W155 HydrophobicContact CE1-CH2 4.48Å; Y98-W155 HydrophobicContact CE2-CZ3 4.28Å; Y98-W155 AromaticContact CG-CH2 3.97Å; Y98-W155 HydrophobicContact CG-CH2 3.97Å; Y98-W155 AromaticContact CG-CZ3 3.79Å; Y98-W155 HydrophobicContact CG-CZ3 3.79Å; Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å
99G98.8Very high97.4Very high0 Ų049.8 Ų49.80%027%0.266CS..EExtended strand (participates in β ladder)trans157.5-172.9179.800000113.9M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.49Å; M4-G99 WeakPolarHBondContact O-CA 3.21Å; G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.42Å; G99-Y112 PolarHBondContact N-O 2.8Å; G99-Y112 PolarHBondContact O-N 3.49Å; G99-L159 WeakPolarHBondContact O-CD2 3.37Å
100C98.8Very high97.7Very high0 Ų047.2 Ų47.20%025%0.245CC..EExtended strand (participates in β ladder)trans-135.4149.3-173.4530000111.2S3 M4 F108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.38Å; M4-C100 PolarHBondContact N-O 3.03Å; M4-C100 PolarHBondContact O-N 3.18Å; C100-F108 HydrophobicContact CB-CD2 4.39Å; C100-F108 HydrophobicContact CB-CE2 4.17Å; C100-R110 CarbonylContact C-O 3.49Å; C100-R110 WeakPolarHBondContact CA-O 2.88Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.41Å; C100-C163 PolarHBondContact N-SG 3.2Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.27Å; C100-V164 HydrophobicContact CB-CG2 4.37Å
101D98.8Very high97.9Very high29 Ų2946.5 Ų46.516%0.15524%0.238CC..EExtended strand (participates in β ladder)trans-111140.4171-59.1-15.5000109.2H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.42Å; S3-D101 WeakPolarHBondContact CB-OD1 3.27Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NE-OD1 2.71Å; R5-D101 PolarHBondContact NE-OD1 3.36Å; R5-D101 IonicContact NH2-OD1 3.67Å; R5-D101 PolarHBondContact NH2-OD1 2.91Å; R5-D101 IonicContact NH2-OD2 3.66Å; R5-D101 PolarHBondContact NH2-OD2 2.9Å; D101-L109 HydrophobicContact CB-CB 4.47Å; D101-L109 PolarHBondContact O-N 3.45Å; D101-R110 HydrophobicContact CB-CB 4.48Å; D101-R110 PolarHBondContact N-O 3.35Å; D101-R110 PolarHBondContact O-N 3.32Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.23Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.87Å
102V98.6Very high98Very high0 Ų044.7 Ų44.70%022%0.22CC..EExtended strand (participates in β ladder)trans-126146.6177.1-60.90000112.1S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.32Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.33Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.49Å; H2-V102 PolarHBondContact O-N 3.14Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 3.97Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.97Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.8Very high98Very high3 Ų343.9 Ų43.93%0.03122%0.216CC..  trans-71.2174.6174.600000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 2.92Å; G103-G106 WeakPolarHBondContact O-CA 3.45Å; G103-G106 PolarHBondContact O-N 3.33Å; G103-R107 PolarHBondContact N-O 3.19Å
104P94.9Very high98Very high127 Ų12745.9 Ų45.983%0.82522%0.223SC*.THydrogen-bonded Turntrans-58.8-26.5173.6-22.934000113.7G106P104-G106 PolarHBondContact O-N 3.09Å
105D95.1Very high98Very high92 Ų9246.2 Ų46.249%0.49223%0.225SC..THydrogen-bonded Turntrans-81.94.3173.567.7-11.4000113.1G103 R107G103-D105 PolarHBondContact O-N 2.92Å; D105-R107 PolarHBondContact O-N 3.44Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.39Å; D105-R107 WeakPolarHBondContact OD2-CD 3.16Å; D105-R107 VanDerWaalsContact OD2-CG 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.36Å; D105-R107 IonicContact OD2-CZ 3.11Å; D105-R107 IonicContact OD2-NE 3.85Å; D105-R107 PolarHBondContact OD2-NE 2.82Å; D105-R107 IonicContact OD2-NH1 3.95Å
106G95.1Very high98Very high13 Ų1343.1 Ų43.113%0.13421%0.213CC..  trans72.15-177.500000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.45Å; G103-G106 PolarHBondContact O-N 3.33Å; P104-G106 PolarHBondContact O-N 3.09Å; G106-R168 PolarHBondContact O-NE 3.01Å; G106-R168 PolarHBondContact O-NH2 3.4Å
107R97.6Very high98Very high170 Ų17042.7 Ų42.764%0.64221%0.212SC*.  trans-76.7147.9179.7-66.3-174.2-172156.5-1.6111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; G103-R107 PolarHBondContact N-O 3.19Å; D105-R107 PolarHBondContact O-N 3.44Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.39Å; D105-R107 WeakPolarHBondContact OD2-CD 3.16Å; D105-R107 VanDerWaalsContact OD2-CG 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.36Å; D105-R107 IonicContact OD2-CZ 3.11Å; D105-R107 IonicContact OD2-NE 3.85Å; D105-R107 PolarHBondContact OD2-NE 2.82Å; D105-R107 IonicContact OD2-NH1 3.95Å; R107-L109 PolarHBondContact O-N 3.42Å
108F98.5Very high98Very high61 Ų6144.6 Ų44.627%0.26822%0.222SC..EExtended strand (participates in β ladder)trans-55.7128.8175.7-178.4-98.7000110.8C100 R110 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.39Å; C100-F108 HydrophobicContact CB-CE2 4.17Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 WeakPolarHBondContact CE2-O 3.3Å; F108-L129 HydrophobicContact CE1-CD1 3.93Å; F108-L129 HydrophobicContact CZ-CD1 3.63Å; F108-L159 WeakPolarHBondContact CD2-O 3.36Å; F108-L159 HydrophobicContact CE2-CB 4.35Å; F108-L159 WeakPolarHBondContact CE2-O 3.22Å; F108-E160 HydrophobicContact CD1-CG 4.29Å; F108-E160 HydrophobicContact CE1-CG 4.18Å; F108-E160 HydrophobicContact CE2-CG 4.49Å; F108-E160 HydrophobicContact CG-CG 4.49Å; F108-E160 HydrophobicContact CZ-CG 4.28Å; F108-V164 HydrophobicContact CB-CG2 4.1Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.41Å
109L98.1Very high97.9Very high109 Ų10946.5 Ų46.557%0.57125%0.248SC*.EExtended strand (participates in β ladder)trans-108.1-48.3173-66.4179.8000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.47Å; D101-L109 PolarHBondContact O-N 3.45Å; R107-L109 PolarHBondContact O-N 3.42Å
110R97.9Very high97.9Very high93 Ų9354.1 Ų54.135%0.35128%0.281SS..EExtended strand (participates in β ladder)trans-156.5149.8-173.3-174.1165.5169.5152.48.9111.1C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.49Å; C100-R110 WeakPolarHBondContact CA-O 2.88Å; D101-R110 HydrophobicContact CB-CB 4.48Å; D101-R110 PolarHBondContact N-O 3.35Å; D101-R110 PolarHBondContact O-N 3.32Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 WeakPolarHBondContact CE2-O 3.3Å; R110-Y112 HydrophobicContact CB-CE2 4.26Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.47Å; R110-Y112 HydrophobicContact CG-CE1 4.16Å; R110-Y112 HydrophobicContact CG-CE2 3.87Å; R110-Y112 PolarHBondContact NE-OH 3.46Å; R110-E127 IonicContact CZ-OE1 3.64Å; R110-E127 IonicContact NE-OE1 3.43Å; R110-E127 VanDerWaalsContact NH1-CD 3.27Å; R110-E127 IonicContact NH1-OE1 3.35Å; R110-E127 PolarHBondContact NH1-OE1 3.25Å; R110-E127 IonicContact NH1-OE2 3.63Å; R110-E127 VanDerWaalsContact NH2-CD 3.35Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.68Å; R110-E127 PolarHBondContact NH2-OE1 3.49Å
111G98.4Very high97.9Very high4 Ų460.1 Ų60.14%0.04131%0.313CS..EExtended strand (participates in β ladder)trans-125155.2175.800000110.4G99G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.42Å
112Y98.6Very high97.9Very high37 Ų3759.2 Ų59.215%0.14531%0.307CS..EExtended strand (participates in β ladder)trans-136.7139.5-178.3-52.3-96.6000109.3R5 M97 Y98 G99 D101 R110R5-Y112 PolarHBondContact NH2-OH 2.8Å; M97-Y112 HydrophobicContact CE-CD1 4.18Å; M97-Y112 HydrophobicContact CE-CG 4.1Å; Y98-Y112 CarbonylContact C-O 3.58Å; Y98-Y112 WeakPolarHBondContact CA-O 3.42Å; Y98-Y112 WeakPolarHBondContact CB-O 3.29Å; G99-Y112 PolarHBondContact N-O 2.8Å; G99-Y112 PolarHBondContact O-N 3.49Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.23Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.87Å; R110-Y112 HydrophobicContact CB-CE2 4.26Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.47Å; R110-Y112 HydrophobicContact CG-CE1 4.16Å; R110-Y112 HydrophobicContact CG-CE2 3.87Å; R110-Y112 PolarHBondContact NE-OH 3.46Å
113Q98.5Very high97.9Very high1 Ų159.4 Ų59.41%0.00531%0.308CS..EExtended strand (participates in β ladder)trans-149.6119.2157.4-169.4-78.2-48.300107M97 D115 L125 W155M97-Q113 CarbonylContact O-C 3.58Å; M97-Q113 WeakPolarHBondContact O-CA 3.31Å; Q113-D115 PolarHBondContact NE2-OD1 3.15Å; Q113-L125 HydrophobicContact CB-CB 4.11Å; Q113-L125 HydrophobicContact CB-CD2 4.37Å; Q113-L125 WeakPolarHBondContact O-CB 3.37Å; Q113-L125 PolarHBondContact O-N 3.14Å; Q113-W155 HydrophobicContact CB-CD2 4.15Å; Q113-W155 HydrophobicContact CB-CE3 4.23Å; Q113-W155 HydrophobicContact CG-CD2 3.77Å; Q113-W155 HydrophobicContact CG-CE3 4.01Å; Q113-W155 HydrophobicContact CG-CG 4.41Å; Q113-W155 HydrophobicContact CG-CH2 3.89Å; Q113-W155 HydrophobicContact CG-CZ2 3.65Å; Q113-W155 HydrophobicContact CG-CZ3 4.07Å
114Q98.7Very high98Very high75 Ų7560.7 Ų60.735%0.3532%0.318SS..EExtended strand (participates in β ladder)trans-147.3141.2-179.362.3-166.759.500110.4R96 M97 I123 A124R96-Q114 WeakPolarHBondContact CA-O 3.15Å; M97-Q114 HydrophobicContact CB-CG 4.11Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.92Å; M97-Q114 PolarHBondContact N-O 3.06Å; M97-Q114 PolarHBondContact O-N 2.9Å; Q114-I123 WeakPolarHBondContact CA-O 3.45Å; Q114-A124 HydrophobicContact CB-CB 3.84Å
115D98.7Very high98.2Very high14 Ų1455.3 Ų55.38%0.07528%0.282CS..EExtended strand (participates in β ladder)trans-117.5145.8177.5-65-12.5000110Q95 R96 Q113 Y122 I123Q95-D115 CarbonylContact O-C 3.49Å; Q95-D115 VanDerWaalsContact O-CA 3.25Å; Q95-D115 WeakPolarHBondContact O-CA 3.45Å; R96-D115 VanDerWaalsContact CB-OD1 3.23Å; R96-D115 WeakPolarHBondContact CB-OD1 3.42Å; R96-D115 WeakPolarHBondContact CG-OD1 3.37Å; R96-D115 IonicContact CZ-OD1 2.95Å; R96-D115 IonicContact CZ-OD2 4Å; R96-D115 IonicContact NE-OD1 2.72Å; R96-D115 PolarHBondContact NE-OD1 2.66Å; R96-D115 IonicContact NE-OD2 3.36Å; R96-D115 PolarHBondContact NE-OD2 2.87Å; R96-D115 IonicContact NH2-OD1 3.84Å; R96-D115 IonicContact NH2-OD2 2.69Å; R96-D115 PolarHBondContact NH2-OD2 2.91Å; Q113-D115 PolarHBondContact NE2-OD1 3.15Å; D115-Y122 HydrophobicContact CB-CD1 4.48Å; D115-Y122 WeakPolarHBondContact O-CA 3.39Å; D115-Y122 WeakPolarHBondContact O-CB 3.44Å; D115-Y122 PolarHBondContact O-N 3.2Å; D115-I123 HydrophobicContact CB-CG2 4.21Å; D115-I123 PolarHBondContact N-O 3.03Å; D115-I123 PolarHBondContact O-N 2.96Å
116A98.9Very high98.3Very high16 Ų1653 Ų5313%0.13227%0.27CS..EExtended strand (participates in β ladder)trans-126.5148172.700000110.2I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.44Å; Q95-A116 HydrophobicContact CB-CB 4.33Å; Q95-A116 PolarHBondContact N-O 2.63Å; Q95-A116 PolarHBondContact O-N 2.9Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.28Å
117Y98.8Very high98.5Very high12 Ų1258.7 Ų58.75%0.04729%0.293CS..EExtended strand (participates in β ladder)trans-125.1126.7176.6-173.5-120.8000110.2L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.33Å; L80-Y117 HydrophobicContact CB-CD1 4.48Å; L80-Y117 HydrophobicContact CB-CD2 4.21Å; L80-Y117 HydrophobicContact CB-CE1 4.11Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CD2 3.47Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.47Å; L80-Y117 HydrophobicContact CD1-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CG 3.93Å; L80-Y117 HydrophobicContact CG-CD2 4.43Å; L80-Y117 HydrophobicContact CG-CE2 4.48Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.46Å; Y84-Y117 HydrophobicContact CD2-CE1 3.46Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.46Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CE1 3.8Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 3.37Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.1Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.96Å; I94-Y117 HydrophobicContact CG1-CE2 4.35Å; Y117-G119 PolarHBondContact O-N 2.86Å; Y117-K120 PolarHBondContact N-O 2.87Å; Y117-K120 PolarHBondContact O-N 2.87Å
118D98.3Very high98.5Very high63 Ų6354.3 Ų54.334%0.33728%0.282SS..THydrogen-bonded Turntrans49.240-175.5-66.4-21.5000113.4Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.92Å; H92-D118 WeakPolarHBondContact CA-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 3.42Å; H92-D118 IonicContact CG-OD1 3.54Å; H92-D118 IonicContact CG-OD2 3.56Å; H92-D118 IonicContact ND1-OD1 2.66Å; H92-D118 IonicContact ND1-OD2 3.66Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å; T93-D118 PolarHBondContact N-OD1 2.65Å; T93-D118 PolarHBondContact O-N 2.99Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.39Å
119G97.8Very high98.5Very high58 Ų5851.6 Ų51.660%0.59827%0.271SS*.THydrogen-bonded Turntrans78.77.1177.300000115.3Y117Y117-G119 PolarHBondContact O-N 2.86Å
120K98.6Very high98.5Very high160 Ų16054.3 Ų54.370%0.69627%0.273SS*.EExtended strand (participates in β ladder)trans-113144.8175.6-64.8178-177.5177.50110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.28Å; Y117-K120 PolarHBondContact N-O 2.87Å; Y117-K120 PolarHBondContact O-N 2.87Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.39Å; K120-Y122 PolarHBondContact O-N 2.85Å
121D98.8Very high98.5Very high126 Ų12651.8 Ų51.867%0.67427%0.27SS*.EExtended strand (participates in β ladder)trans-52.2135.2173-67.5-24.7000110.4A135D121-A135 HydrophobicContact CB-CB 4.44Å; D121-A135 WeakPolarHBondContact O-CB 3.25Å
122Y98.8Very high98.5Very high10 Ų1052.1 Ų52.14%0.03927%0.27CS..EExtended strand (participates in β ladder)trans-113.9-62.3179.8179.9-110.3000110.3L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.35Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.59Å; L80-Y122 VanDerWaalsContact CD2-OH 3.31Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.43Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.45Å; D115-Y122 HydrophobicContact CB-CD1 4.48Å; D115-Y122 WeakPolarHBondContact O-CA 3.39Å; D115-Y122 WeakPolarHBondContact O-CB 3.44Å; D115-Y122 PolarHBondContact O-N 3.2Å; K120-Y122 PolarHBondContact O-N 2.85Å; Y122-A135 WeakPolarHBondContact O-CB 3.39Å; Y122-A135 PolarHBondContact O-N 2.88Å; Y122-A138 PolarHBondContact OH-O 2.93Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.46Å; Y122-A139 VanDerWaalsContact CE2-CA 3.5Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.39Å; Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 WeakPolarHBondContact OH-CB 3.34Å; Y122-T142 PolarHBondContact OH-OG1 3.01Å
123I98.8Very high98.5Very high4 Ų454 Ų542%0.02129%0.286CS..EExtended strand (participates in β ladder)trans-149.7141.8178.4-163.4170.8000110.4Q114 D115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.45Å; D115-I123 HydrophobicContact CB-CG2 4.21Å; D115-I123 PolarHBondContact N-O 3.03Å; D115-I123 PolarHBondContact O-N 2.96Å; I123-W132 HydrophobicContact CD1-CB 4.29Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.24Å; I123-W132 HydrophobicContact CD1-CG 4.5Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 WeakPolarHBondContact CA-O 3.16Å; I123-T142 HydrophobicContact CD1-CG2 4.28Å; I123-Q143 HydrophobicContact CD1-CB 3.88Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CH2 3.95Å; I123-W146 HydrophobicContact CG2-CZ3 3.72Å
124A98.8Very high98.5Very high29 Ų2955 Ų5524%0.2429%0.294CS..EExtended strand (participates in β ladder)trans-135.5139.2178.800000111.9Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.84Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; A124-T133 PolarHBondContact N-O 2.74Å; A124-T133 PolarHBondContact O-N 3.25Å
125L98.9Very high98.5Very high14 Ų1454.2 Ų54.27%0.07330%0.3CS..EExtended strand (participates in β ladder)trans-71.7125.7168.4-174.865.6000108.4Q113 L129 W132 A152 W155 L159Q113-L125 HydrophobicContact CB-CB 4.11Å; Q113-L125 HydrophobicContact CB-CD2 4.37Å; Q113-L125 WeakPolarHBondContact O-CB 3.37Å; Q113-L125 PolarHBondContact O-N 3.14Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.89Å; L125-L129 HydrophobicContact CG-CD2 4.38Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 3.99Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 3.95Å; L125-W132 HydrophobicContact CD1-CZ2 3.9Å; L125-W132 HydrophobicContact CD1-CZ3 4.12Å; L125-W132 HydrophobicContact CG-CH2 4.45Å; L125-W132 HydrophobicContact CG-CZ3 4.41Å; L125-A152 HydrophobicContact CD1-CB 3.93Å; L125-W155 HydrophobicContact CD2-CB 3.91Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å
126N98.7Very high98.5Very high43 Ų4356.2 Ų56.223%0.2331%0.311CS..  trans-70162.9-180-67.6-28.9000111.3D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.05Å; N126-L129 PolarHBondContact O-N 2.92Å; N126-S131 WeakPolarHBondContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 3.43Å; N126-S131 PolarHBondContact ND2-O 3.37Å; N126-S131 PolarHBondContact ND2-OG 3Å; N126-T133 PolarHBondContact ND2-OG1 2.87Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.47Å
127E97.9Very high98.4Very high133 Ų13361.7 Ų61.762%0.62134%0.336SS*.THydrogen-bonded Turntrans-59-21.6-179.3-66.5-178.3-166.500113.6R110 L129R110-E127 IonicContact CZ-OE1 3.64Å; R110-E127 IonicContact NE-OE1 3.43Å; R110-E127 VanDerWaalsContact NH1-CD 3.27Å; R110-E127 IonicContact NH1-OE1 3.35Å; R110-E127 PolarHBondContact NH1-OE1 3.25Å; R110-E127 IonicContact NH1-OE2 3.63Å; R110-E127 VanDerWaalsContact NH2-CD 3.35Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.68Å; R110-E127 PolarHBondContact NH2-OE1 3.49Å; E127-L129 PolarHBondContact O-N 2.88Å
128D97.9Very high98.4Very high78 Ų7861.6 Ų61.642%0.41734%0.337SS..THydrogen-bonded Turntrans-71.9-10174.570.14000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.05Å; D128-R130 WeakPolarHBondContact O-CG 3.18Å; D128-R130 PolarHBondContact O-N 3.04Å; D128-R130 PolarHBondContact OD1-N 2.77Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.27Å; D128-S131 PolarHBondContact OD1-OG 3.45Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.04Å
129L98.4Very high98.4Very high4 Ų458.6 Ų58.62%0.02132%0.321CS..SBendtrans54.527.8-175.6-48.4177.5000113.8F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.93Å; F108-L129 HydrophobicContact CZ-CD1 3.63Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.89Å; L125-L129 HydrophobicContact CG-CD2 4.38Å; N126-L129 PolarHBondContact O-N 2.92Å; E127-L129 PolarHBondContact O-N 2.88Å; L129-R156 HydrophobicContact CB-CB 4.03Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 4.08Å; L129-L159 HydrophobicContact CD2-CD1 4.05Å; L129-E160 HydrophobicContact CD1-CG 4.02Å
130R97.9Very high98.5Very high166 Ų16658.7 Ų58.763%0.62631%0.306SS*.SBendtrans-133.7-30.3-174.5-70.7169.9-176.3-102.512.5112.4D128 R156D128-R130 WeakPolarHBondContact O-CG 3.18Å; D128-R130 PolarHBondContact O-N 3.04Å; D128-R130 PolarHBondContact OD1-N 2.77Å; R130-R156 VanDerWaalsContact CZ-NH1 3.35Å
131S98.2Very high98.4Very high40 Ų4054 Ų5428%0.2829%0.288SS..  trans-118.6162.3-176.964.10000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 3.43Å; N126-S131 PolarHBondContact ND2-O 3.37Å; N126-S131 PolarHBondContact ND2-OG 3Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.27Å; D128-S131 PolarHBondContact OD1-OG 3.45Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 3.04Å
132W98.8Very high98.4Very high11 Ų1148.8 Ų48.84%0.04226%0.26CS..EExtended strand (participates in β ladder)trans-118.1143.2-176-6296.7000110.7I123 A124 L125 Q143 W146 E151 A152 W155I123-W132 HydrophobicContact CD1-CB 4.29Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.24Å; I123-W132 HydrophobicContact CD1-CG 4.5Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 3.99Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 3.95Å; L125-W132 HydrophobicContact CD1-CZ2 3.9Å; L125-W132 HydrophobicContact CD1-CZ3 4.12Å; L125-W132 HydrophobicContact CG-CH2 4.45Å; L125-W132 HydrophobicContact CG-CZ3 4.41Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.77Å; W132-W146 AromaticContact CD2-CE3 3.93Å; W132-W146 HydrophobicContact CD2-CE3 3.93Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 AromaticContact CH2-CE3 3.38Å; W132-W146 HydrophobicContact CH2-CE3 3.38Å; W132-W146 AromaticContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; W132-E151 HydrophobicContact CZ2-CB 4.22Å; W132-A152 HydrophobicContact CZ2-CB 4.21Å; W132-W155 AromaticContact CH2-CD1 3.95Å
133T98.8Very high98.4Very high78 Ų7850.2 Ų50.248%0.47927%0.267SS..EExtended strand (participates in β ladder)trans-106116.1164.6-66.60000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.16Å; A124-T133 PolarHBondContact N-O 2.74Å; A124-T133 PolarHBondContact O-N 3.25Å; N126-T133 PolarHBondContact ND2-OG1 2.87Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.47Å
134A98.7Very high98.4Very high22 Ų2256.9 Ų56.918%0.18229%0.292CS..EExtended strand (participates in β ladder)trans-95132.7174.300000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.42Å
135A98.5Very high98.4Very high58 Ų5861 Ų6148%0.47931%0.305SS..SBendtrans-74.6-29.9-176.200000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.44Å; D121-A135 WeakPolarHBondContact O-CB 3.25Å; Y122-A135 WeakPolarHBondContact O-CB 3.39Å; Y122-A135 PolarHBondContact O-N 2.88Å
136D98.3Very high98.3Very high56 Ų5662.2 Ų62.230%0.29931%0.309SS..SBendtrans-152.6-176.4-178.466.129.7000113Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.15Å; Y84-D136 PolarHBondContact OH-OD2 2.82Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.85Å; D136-A138 WeakPolarHBondContact OD1-CA 3.2Å; D136-A138 WeakPolarHBondContact OD1-CB 3.17Å; D136-A138 PolarHBondContact OD1-N 3.45Å; D136-A139 PolarHBondContact O-N 3.04Å; D136-A139 PolarHBondContact OD1-N 3.24Å; D136-Q140 WeakPolarHBondContact O-CG 3.43Å; D136-Q140 PolarHBondContact O-N 2.97Å
137M97.9Very high98.3Very high131 Ų13164.6 Ų64.665%0.64532%0.318SS*.Hα-helixtrans-63.6-28.8180-66.6-58.1-57.400113.7Q140M137-Q140 PolarHBondContact SD-OE1 3.14Å; M137-Q140 VanDerWaalsContact SD-OE1 3.38Å
138A97.9Very high98.3Very high9 Ų963.8 Ų63.87%0.07432%0.322CS..Hα-helixtrans-74.1-41.1176.400000110.6Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CD1-CB 4.26Å; Y84-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CE1-CB 3.7Å; Y84-A138 HydrophobicContact CE2-CB 3.95Å; Y122-A138 PolarHBondContact OH-O 2.93Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.85Å; D136-A138 WeakPolarHBondContact OD1-CA 3.2Å; D136-A138 WeakPolarHBondContact OD1-CB 3.17Å; D136-A138 PolarHBondContact OD1-N 3.45Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 2.78Å; A138-I141 WeakPolarHBondContact O-CB 3.5Å; A138-I141 PolarHBondContact O-N 2.83Å; A138-I141 VanDerWaalsContact O-N 3.16Å
139A98.5Very high98.3Very high0 Ų062.3 Ų62.30%032%0.321CS..Hα-helixtrans-62.6-34.1172.900000112.9Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.46Å; Y122-A139 VanDerWaalsContact CE2-CA 3.5Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.39Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 3.04Å; D136-A139 PolarHBondContact OD1-N 3.24Å; A139-I141 PolarHBondContact O-N 2.88Å; A139-T142 WeakPolarHBondContact O-CB 3.45Å; A139-T142 PolarHBondContact O-N 3.31Å; A139-Q143 PolarHBondContact O-N 3.19Å
140Q98.6Very high98.3Very high61 Ų6167.3 Ų67.329%0.28534%0.344SS..Hα-helixtrans-60.6-28174.2-73.5176.616.400113.2A134 D136 M137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.43Å; D136-Q140 PolarHBondContact O-N 2.97Å; M137-Q140 PolarHBondContact SD-OE1 3.14Å; M137-Q140 VanDerWaalsContact SD-OE1 3.38Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 2.78Å; Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 2.88Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.3Very high98.3Very high62 Ų6261.9 Ų61.932%0.31833%0.326SS..Hα-helixtrans-66-43.9174.6-57.3171.6000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.16Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4.04Å; Y83-I141 HydrophobicContact CE2-CB 4.12Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.11Å; A138-I141 WeakPolarHBondContact O-CB 3.5Å; A138-I141 PolarHBondContact O-N 2.83Å; A138-I141 VanDerWaalsContact O-N 3.16Å; A139-I141 PolarHBondContact O-N 2.88Å; I141-K145 WeakPolarHBondContact O-CG 3.43Å; I141-K145 PolarHBondContact O-N 3.17Å
142T98.3Very high98.3Very high16 Ų1660.3 Ų60.310%0.09832%0.316CS..Hα-helixtrans-66.6-43.7176-64.10000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 WeakPolarHBondContact OH-CB 3.34Å; Y122-T142 PolarHBondContact OH-OG1 3.01Å; I123-T142 HydrophobicContact CD1-CG2 4.28Å; A139-T142 WeakPolarHBondContact O-CB 3.45Å; A139-T142 PolarHBondContact O-N 3.31Å; T142-R144 PolarHBondContact O-N 3.23Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.42Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.88Å; T142-W146 HydrophobicContact CG2-CE3 4.42Å; T142-W146 HydrophobicContact CG2-CG 4.22Å; T142-W146 HydrophobicContact CG2-CH2 4.49Å; T142-W146 HydrophobicContact CG2-CZ2 3.93Å; T142-W146 PolarHBondContact O-N 3.49Å
143Q98.6Very high98.3Very high39 Ų3965.8 Ų65.818%0.18234%0.342CS..Hα-helixtrans-51.1-52.3174.8176.417412.300111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.88Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 2.77Å; A134-Q143 HydrophobicContact CB-CB 4.42Å; A139-Q143 PolarHBondContact O-N 3.19Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.43Å; Q143-W146 PolarHBondContact O-N 3.42Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.34Å; Q143-E147 PolarHBondContact NE2-OE1 3.4Å; Q143-E147 WeakPolarHBondContact O-CB 3.38Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 2.82Å
144R98.6Very high98.3Very high144 Ų14467.8 Ų67.854%0.54335%0.346SS..Hα-helixtrans-60.3-38.1180-69.2171.4-164.9156.38.4112.7Q140 T142 T148Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 2.88Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.23Å; R144-T148 WeakPolarHBondContact O-CB 3.44Å; R144-T148 PolarHBondContact O-N 3.19Å; R144-T148 PolarHBondContact O-OG1 3.12Å
145K98.1Very high98.2Very high117 Ų11768.3 Ų68.351%0.50934%0.343SS..Hα-helixtrans-64.3-46.6175.9-72176.7174.9-1770110.8Y83 I141 T142 Q143 T148 A149Y83-K145 PolarHBondContact OH-NZ 2.8Å; I141-K145 WeakPolarHBondContact O-CG 3.43Å; I141-K145 PolarHBondContact O-N 3.17Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.42Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.43Å; K145-T148 PolarHBondContact O-N 3.42Å; K145-A149 WeakPolarHBondContact O-CB 3.34Å; K145-A149 PolarHBondContact O-N 2.98Å
146W98.3Very high98.2Very high39 Ų3969.1 Ų69.115%0.14833%0.334CS..Hα-helixtrans-68.7-36.2-178.9-74.16.4000112.9I123 W132 T142 Q143 A149 H150 E151I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CH2 3.95Å; I123-W146 HydrophobicContact CG2-CZ3 3.72Å; W132-W146 AromaticContact CD2-CE3 3.93Å; W132-W146 HydrophobicContact CD2-CE3 3.93Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 AromaticContact CH2-CE3 3.38Å; W132-W146 HydrophobicContact CH2-CE3 3.38Å; W132-W146 AromaticContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.88Å; T142-W146 HydrophobicContact CG2-CE3 4.42Å; T142-W146 HydrophobicContact CG2-CG 4.22Å; T142-W146 HydrophobicContact CG2-CH2 4.49Å; T142-W146 HydrophobicContact CG2-CZ2 3.93Å; T142-W146 PolarHBondContact O-N 3.49Å; Q143-W146 PolarHBondContact O-N 3.42Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 2.72Å; W146-H150 PolarHBondContact O-N 3.45Å; W146-E151 HydrophobicContact CB-CB 3.92Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 3.17Å
147E98.4Very high98.3Very high92 Ų9269.7 Ų69.743%0.4335%0.346SS..Hα-helixtrans-64.1-44.4172.1-73.6170173.600111.3Q143 A149 H150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.34Å; Q143-E147 PolarHBondContact NE2-OE1 3.4Å; Q143-E147 WeakPolarHBondContact O-CB 3.38Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 2.82Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.41Å; E147-H150 PolarHBondContact O-N 3.12Å
148T98.2Very high98.3Very high116 Ų11666.7 Ų66.771%0.71233%0.328SS*.Hα-helixtrans-63.9-33.8176.7-55.70000112.1R144 K145R144-T148 WeakPolarHBondContact O-CB 3.44Å; R144-T148 PolarHBondContact O-N 3.19Å; R144-T148 PolarHBondContact O-OG1 3.12Å; K145-T148 PolarHBondContact O-N 3.42Å
149A97.9Very high98.3Very high48 Ų4866.3 Ų66.340%0.39733%0.325SS..THydrogen-bonded Turntrans-88.91.4179.100000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.34Å; K145-A149 PolarHBondContact O-N 2.98Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 2.72Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.41Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 3.49Å
150H97.6Very high98.3Very high108 Ų10870.2 Ų70.250%0.534%0.343SS..THydrogen-bonded Turntrans53.335.6-177-61.9-91.8000113.7W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.45Å; E147-H150 PolarHBondContact O-N 3.12Å; H150-A152 PolarHBondContact O-N 2.84Å; H150-E153 HydrophobicContact CB-CG 4.42Å; H150-E153 IonicContact CG-OE1 3.2Å; H150-E153 IonicContact ND1-OE1 2.79Å; H150-E153 PolarHBondContact ND1-OE1 3.37Å; H150-E153 VanDerWaalsContact ND1-OE1 3.16Å; H150-E153 WeakPolarHBondContact O-CB 3.09Å; H150-E153 PolarHBondContact O-N 2.79Å; H150-E153 VanDerWaalsContact O-N 3.08Å
151E98.1Very high98.3Very high52 Ų5268.3 Ų68.324%0.24334%0.34CS..Hα-helixtrans-59.3-33.5-175.9-71.1-75.9177.300112.7W132 W146 A149 E153 Q154 W155W132-E151 HydrophobicContact CZ2-CB 4.22Å; W146-E151 HydrophobicContact CB-CB 3.92Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.14Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 3.17Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 3.49Å; E151-E153 PolarHBondContact O-N 3.3Å; E151-Q154 PolarHBondContact O-N 3.37Å; E151-W155 PolarHBondContact O-N 2.83Å; E151-W155 VanDerWaalsContact O-N 3.07Å
152A98.5Very high98.3Very high8 Ų866.3 Ų66.37%0.06633%0.334CS..Hα-helixtrans-60.1-34.6178.200000112.3L125 W132 H150 W155 R156L125-A152 HydrophobicContact CD1-CB 3.93Å; W132-A152 HydrophobicContact CZ2-CB 4.21Å; H150-A152 PolarHBondContact O-N 2.84Å; A152-W155 PolarHBondContact O-N 3.24Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.18Å; A152-R156 PolarHBondContact O-N 3.14Å
153E98.3Very high98.3Very high125 Ų12565.5 Ų65.558%0.58433%0.33SS*.Hα-helixtrans-68.2-38179-62.5176.9-161.600111.6H150 E151 A157H150-E153 HydrophobicContact CB-CG 4.42Å; H150-E153 IonicContact CG-OE1 3.2Å; H150-E153 IonicContact ND1-OE1 2.79Å; H150-E153 PolarHBondContact ND1-OE1 3.37Å; H150-E153 VanDerWaalsContact ND1-OE1 3.16Å; H150-E153 WeakPolarHBondContact O-CB 3.09Å; H150-E153 PolarHBondContact O-N 2.79Å; H150-E153 VanDerWaalsContact O-N 3.08Å; E151-E153 PolarHBondContact O-N 3.3Å; E153-A157 WeakPolarHBondContact O-CB 3.2Å; E153-A157 PolarHBondContact O-N 2.91Å
154Q97.8Very high98.3Very high121 Ų12164 Ų6457%0.56532%0.323SS*.Hα-helixtrans-66.6-45.5175.9-58.6-175.230.700111.2E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.37Å; Q154-A157 PolarHBondContact O-N 3.38Å; Q154-Y158 PolarHBondContact O-N 2.81Å
155W98.4Very high98.3Very high32 Ų3263.5 Ų63.512%0.12133%0.327CS..Hα-helixtrans-61.6-45175.6-82.2111000111.8Y98 Q113 L125 W132 E151 A152 A157 Y158 L159Y98-W155 HydrophobicContact CD1-CH2 4.11Å; Y98-W155 HydrophobicContact CD1-CZ3 4.39Å; Y98-W155 HydrophobicContact CD2-CH2 4.25Å; Y98-W155 AromaticContact CD2-CZ3 3.74Å; Y98-W155 HydrophobicContact CD2-CZ3 3.74Å; Y98-W155 HydrophobicContact CE1-CH2 4.48Å; Y98-W155 HydrophobicContact CE2-CZ3 4.28Å; Y98-W155 AromaticContact CG-CH2 3.97Å; Y98-W155 HydrophobicContact CG-CH2 3.97Å; Y98-W155 AromaticContact CG-CZ3 3.79Å; Y98-W155 HydrophobicContact CG-CZ3 3.79Å; Q113-W155 HydrophobicContact CB-CD2 4.15Å; Q113-W155 HydrophobicContact CB-CE3 4.23Å; Q113-W155 HydrophobicContact CG-CD2 3.77Å; Q113-W155 HydrophobicContact CG-CE3 4.01Å; Q113-W155 HydrophobicContact CG-CG 4.41Å; Q113-W155 HydrophobicContact CG-CH2 3.89Å; Q113-W155 HydrophobicContact CG-CZ2 3.65Å; Q113-W155 HydrophobicContact CG-CZ3 4.07Å; L125-W155 HydrophobicContact CD2-CB 3.91Å; W132-W155 AromaticContact CH2-CD1 3.95Å; E151-W155 PolarHBondContact O-N 2.83Å; E151-W155 VanDerWaalsContact O-N 3.07Å; A152-W155 PolarHBondContact O-N 3.24Å; W155-A157 VanDerWaalsContact C-N 3.35Å; W155-A157 PolarHBondContact O-N 2.9Å; W155-Y158 HydrophobicContact CE3-CD1 4.25Å; W155-Y158 HydrophobicContact CZ3-CD1 4.17Å; W155-Y158 PolarHBondContact O-N 3.47Å; W155-L159 HydrophobicContact CB-CD1 4.44Å; W155-L159 VanDerWaalsContact O-CB 3.31Å; W155-L159 WeakPolarHBondContact O-CB 3.39Å; W155-L159 WeakPolarHBondContact O-CG 3.39Å; W155-L159 PolarHBondContact O-N 3.12Å
156R98.6Very high98.3Very high75 Ų7560.8 Ų60.828%0.28331%0.313SS..Hα-helixtrans-58.4-46.2176.4-176171.4-179.7-136.1-12.7112.1L129 R130 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.03Å; L129-R156 HydrophobicContact CB-CG 3.92Å; L129-R156 HydrophobicContact CD1-CG 4.08Å; R130-R156 VanDerWaalsContact CZ-NH1 3.35Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.18Å; A152-R156 PolarHBondContact O-N 3.14Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.42Å; R156-L159 PolarHBondContact O-N 2.84Å; R156-E160 HydrophobicContact CG-CG 4.17Å; R156-E160 IonicContact CZ-OE1 3.16Å; R156-E160 IonicContact CZ-OE2 3.37Å; R156-E160 IonicContact NE-OE1 3.03Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 3.67Å; R156-E160 PolarHBondContact NE-OE2 3.09Å; R156-E160 IonicContact NH2-OE1 3.89Å; R156-E160 PolarHBondContact NH2-OE1 2.74Å; R156-E160 VanDerWaalsContact NH2-OE1 3.11Å; R156-E160 IonicContact NH2-OE2 2.82Å; R156-E160 PolarHBondContact NH2-OE2 2.86Å; R156-E160 WeakPolarHBondContact O-CB 3.45Å; R156-E160 PolarHBondContact O-N 2.83Å
157A98.6Very high98.4Very high68 Ų6859 Ų5956%0.56231%0.306SS*.Hα-helixtrans-59.9-40.7177.600000112.3E153 Q154 W155 G161E153-A157 WeakPolarHBondContact O-CB 3.2Å; E153-A157 PolarHBondContact O-N 2.91Å; Q154-A157 PolarHBondContact O-N 3.38Å; W155-A157 VanDerWaalsContact C-N 3.35Å; W155-A157 PolarHBondContact O-N 2.9Å; A157-G161 WeakPolarHBondContact O-CA 3.34Å; A157-G161 PolarHBondContact O-N 2.89Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.5Very high98.4Very high69 Ų6960.2 Ų60.227%0.27131%0.307SS..Iπ-helixtrans-68.2-47174.5172.4-99.8000112.4Y98 Q154 W155 R156 G161 G162 C163Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Q154-Y158 PolarHBondContact O-N 2.81Å; W155-Y158 HydrophobicContact CE3-CD1 4.25Å; W155-Y158 HydrophobicContact CZ3-CD1 4.17Å; W155-Y158 PolarHBondContact O-N 3.47Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.42Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-G161 PolarHBondContact O-N 3.11Å; Y158-G162 PolarHBondContact O-N 3.08Å; Y158-G162 VanDerWaalsContact O-N 3.07Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.49Å; Y158-C163 PolarHBondContact O-N 3.26Å
159L98.8Very high98.4Very high0 Ų060.1 Ų60.10%029%0.294CS..Iπ-helixtrans-69.3-42-173.4-70.2172.3000112.7G99 F108 L125 L129 W155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.37Å; F108-L159 WeakPolarHBondContact CD2-O 3.36Å; F108-L159 HydrophobicContact CE2-CB 4.35Å; F108-L159 WeakPolarHBondContact CE2-O 3.22Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å; L129-L159 HydrophobicContact CD2-CD1 4.05Å; W155-L159 HydrophobicContact CB-CD1 4.44Å; W155-L159 VanDerWaalsContact O-CB 3.31Å; W155-L159 WeakPolarHBondContact O-CB 3.39Å; W155-L159 WeakPolarHBondContact O-CG 3.39Å; W155-L159 PolarHBondContact O-N 3.12Å; R156-L159 PolarHBondContact O-N 2.84Å; L159-V164 WeakPolarHBondContact O-CG2 3.29Å
160E98.5Very high98.4Very high82 Ų8257.9 Ų57.938%0.38328%0.275SS..Iπ-helixtrans-78.6-25.5177.1-67-179.5171.400112.3F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.29Å; F108-E160 HydrophobicContact CE1-CG 4.18Å; F108-E160 HydrophobicContact CE2-CG 4.49Å; F108-E160 HydrophobicContact CG-CG 4.49Å; F108-E160 HydrophobicContact CZ-CG 4.28Å; L129-E160 HydrophobicContact CD1-CG 4.02Å; R156-E160 HydrophobicContact CG-CG 4.17Å; R156-E160 IonicContact CZ-OE1 3.16Å; R156-E160 IonicContact CZ-OE2 3.37Å; R156-E160 IonicContact NE-OE1 3.03Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 3.67Å; R156-E160 PolarHBondContact NE-OE2 3.09Å; R156-E160 IonicContact NH2-OE1 3.89Å; R156-E160 PolarHBondContact NH2-OE1 2.74Å; R156-E160 VanDerWaalsContact NH2-OE1 3.11Å; R156-E160 IonicContact NH2-OE2 2.82Å; R156-E160 PolarHBondContact NH2-OE2 2.86Å; R156-E160 WeakPolarHBondContact O-CB 3.45Å; R156-E160 PolarHBondContact O-N 2.83Å
161G98.4Very high98.4Very high21 Ų2153.4 Ų53.422%0.21626%0.255CS..Iπ-helixtrans-106.4-94.5-177.800000112.9A157 Y158 C163 V164 E165A157-G161 WeakPolarHBondContact O-CA 3.34Å; A157-G161 PolarHBondContact O-N 2.89Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.6Å; Y158-G161 PolarHBondContact O-N 3.11Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.14Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 2.95Å; G161-E165 WeakPolarHBondContact O-CG 3.43Å; G161-E165 PolarHBondContact O-N 3.32Å
162G98.1Very high98.4Very high20 Ų2056.8 Ų56.821%0.20627%0.271CS..Iπ-helixtrans-54-39.1-169.800000114.6Y158 E165 W166Y158-G162 PolarHBondContact O-N 3.08Å; Y158-G162 VanDerWaalsContact O-N 3.07Å; G162-E165 PolarHBondContact O-N 2.87Å; G162-W166 WeakPolarHBondContact O-CB 3.15Å; G162-W166 PolarHBondContact O-N 3.41Å
163C98.7Very high98.3Very high0 Ų058.9 Ų58.90%028%0.281CS..Hα-helixtrans-60.7-50176.7-172.90000111.6M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.12Å; M4-C163 WeakPolarHBondContact CE-O 3.35Å; M4-C163 WeakPolarHBondContact CE-SG 3.44Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.41Å; C100-C163 PolarHBondContact N-SG 3.2Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.27Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.49Å; Y158-C163 PolarHBondContact O-N 3.26Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.14Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-W166 PolarHBondContact O-N 3.26Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 3.38Å
164V98.7Very high98.3Very high7 Ų753 Ų534%0.04225%0.254CS..Hα-helixtrans-65.7-41.6180173.50000111.2C100 V102 F108 L159 G161 L167 R168C100-V164 HydrophobicContact CB-CG2 4.37Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 3.97Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; F108-V164 HydrophobicContact CB-CG2 4.1Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.41Å; L159-V164 WeakPolarHBondContact O-CG2 3.29Å; G161-V164 PolarHBondContact O-N 2.95Å; V164-L167 PolarHBondContact O-N 3.49Å; V164-R168 WeakPolarHBondContact O-CG 3.25Å; V164-R168 PolarHBondContact O-N 3.41Å
165E98.5Very high98.2Very high133 Ų13352.3 Ų52.362%0.62125%0.249SC*.Hα-helixtrans-60.2-47.9177.4-71.3176.2176.800111.9G161 G162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.43Å; G161-E165 PolarHBondContact O-N 3.32Å; G162-E165 PolarHBondContact O-N 2.87Å; E165-R168 PolarHBondContact O-N 2.89Å; E165-R169 PolarHBondContact O-N 2.94Å; E165-R169 VanDerWaalsContact O-N 3.12Å
166W98.5Very high97.9Very high61 Ų6159.4 Ų59.423%0.23128%0.284CS..Hα-helixtrans-67-42.3177.4-80.8108.3000112.2M4 Y58 G162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.08Å; M4-W166 HydrophobicContact SD-CB 4.43Å; Y58-W166 AromaticContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CH2 3.67Å; Y58-W166 HydrophobicContact CD2-CZ2 4.32Å; Y58-W166 AromaticContact CD2-CZ3 3.85Å; Y58-W166 HydrophobicContact CD2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CE3 4.18Å; Y58-W166 AromaticContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CH2 3.99Å; Y58-W166 AromaticContact CE2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CZ3 3.77Å; G162-W166 WeakPolarHBondContact O-CB 3.15Å; G162-W166 PolarHBondContact O-N 3.41Å; C163-W166 PolarHBondContact O-N 3.26Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.61Å; W166-R169 PolarHBondContact O-N 2.76Å; W166-Y170 HydrophobicContact CB-CE2 4.01Å; W166-Y170 HydrophobicContact CE3-CD1 4.4Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE2 4.5Å; W166-Y170 AromaticContact CE3-CZ 3.52Å; W166-Y170 VanDerWaalsContact CE3-OH 3.31Å; W166-Y170 AromaticContact CZ3-CE1 3.97Å; W166-Y170 HydrophobicContact CZ3-CE1 3.97Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.29Å; W166-Y170 PolarHBondContact O-N 3.3Å
167L98.8Very high97.6Very high0 Ų057.8 Ų57.80%028%0.282CS..Hα-helixtrans-58.6-45.8176.7174.553.2000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.4Å; M4-L167 HydrophobicContact CB-CB 4.05Å; 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; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.97Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 3.38Å; V164-L167 PolarHBondContact O-N 3.49Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 2.83Å; L167-Y170 PolarHBondContact O-N 2.84Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 VanDerWaalsContact O-CG 3.29Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 2.05Å
168R98.3Very high97.4Very high119 Ų11954.7 Ų54.745%0.44926%0.256SS..Hα-helixtrans-60-43.4175.9-73175.5-177.5177.52.3112.4G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 3.01Å; G106-R168 PolarHBondContact O-NH2 3.4Å; V164-R168 WeakPolarHBondContact O-CG 3.25Å; V164-R168 PolarHBondContact O-N 3.41Å; E165-R168 PolarHBondContact O-N 2.89Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.61Å; R168-L171 PolarHBondContact O-N 3.46Å; R168-E172 PolarHBondContact O-N 3.38Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R98.1Very high97.2Very high113 Ų11355.5 Ų55.543%0.42626%0.263SS..Hα-helixtrans-60.8-44.6176177.7177.2172.5103.2-6.3111.3E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.6Å; E54-R169 IonicContact OE1-NE 2.74Å; E54-R169 PolarHBondContact OE1-NE 2.82Å; E54-R169 IonicContact OE1-NH2 3.6Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.77Å; E54-R169 IonicContact OE2-NE 3.56Å; E54-R169 IonicContact OE2-NH2 2.8Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; E165-R169 PolarHBondContact O-N 2.94Å; E165-R169 VanDerWaalsContact O-N 3.12Å; W166-R169 PolarHBondContact O-N 2.76Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 2.83Å; R169-E172 PolarHBondContact O-N 2.88Å; R169-N173 VanDerWaalsContact O-CB 3.28Å; R169-N173 WeakPolarHBondContact O-CB 3.2Å; R169-N173 PolarHBondContact O-N 2.99Å; R169-N173 PolarHBondContact O-ND2 3.49Å; R169-N173 PolarHBondContact O-OD1 2.96Å
170Y98.4Very high96.9Very high2 Ų259 Ų591%0.00828%0.276CS..Hα-helixtrans-66.2-39.5178.6-60-27.3000112.5M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.76Å; M4-Y170 HydrophobicContact SD-CE2 3.49Å; M4-Y170 WeakPolarHBondContact SD-CE2 3.39Å; V27-Y170 HydrophobicContact CG2-CD2 3.9Å; V27-Y170 HydrophobicContact CG2-CG 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.43Å; F32-Y170 AromaticContact CE2-CE2 3.77Å; F32-Y170 HydrophobicContact CE2-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CD2 4.43Å; F32-Y170 AromaticContact CZ-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CE2 3.85Å; W50-Y170 HydrophobicContact CE3-CD1 4.4Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD2 4.26Å; W50-Y170 HydrophobicContact CZ3-CE1 4.45Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; I51-Y170 HydrophobicContact CD1-CD1 3.85Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.32Å; Y58-Y170 PolarHBondContact OH-OH 3.25Å; W166-Y170 HydrophobicContact CB-CE2 4.01Å; W166-Y170 HydrophobicContact CE3-CD1 4.4Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE2 4.5Å; W166-Y170 AromaticContact CE3-CZ 3.52Å; W166-Y170 VanDerWaalsContact CE3-OH 3.31Å; W166-Y170 AromaticContact CZ3-CE1 3.97Å; W166-Y170 HydrophobicContact CZ3-CE1 3.97Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.29Å; W166-Y170 PolarHBondContact O-N 3.3Å; L167-Y170 PolarHBondContact O-N 2.84Å; Y170-E172 VanDerWaalsContact C-N 3.28Å; Y170-E172 PolarHBondContact O-N 3.35Å; Y170-N173 PolarHBondContact O-N 3.04Å; Y170-G174 WeakPolarHBondContact O-CA 3.12Å; Y170-G174 PolarHBondContact O-N 2.87Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å
171L98.1Very high96.8Very high14 Ų1458 Ų587%0.07328%0.275CS..Hα-helixtrans-63.3-33.9175.7-71.4169.5000112.8H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.72Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 VanDerWaalsContact O-CG 3.29Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 2.05Å; R168-L171 PolarHBondContact O-N 3.46Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 WeakPolarHBondContact O-CB 3.38Å; L171-K175 PolarHBondContact O-N 2.92Å; L171-L178 HydrophobicContact CD2-CB 4.09Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; L171-Q179 PolarHBondContact O-NE2 2.9Å
172E97.7Very high96.7Very high123 Ų12359.4 Ų59.458%0.57528%0.278SS*.Hα-helixtrans-73.8-49173.8-173.659.1-155.100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.38Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 2.88Å; Y170-E172 VanDerWaalsContact C-N 3.28Å; Y170-E172 PolarHBondContact O-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.29Å; E172-K175 WeakPolarHBondContact O-CB 3.35Å; E172-K175 PolarHBondContact O-N 2.71Å
173N97.6Very high96.7Very high51 Ų5160.5 Ų60.527%0.27329%0.285SS..Hα-helixtrans-59.6-40.9179.7-72.6-6.3000113.1Q53 E54 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 2.99Å; Q53-N173 PolarHBondContact NE2-OD1 3.44Å; E54-N173 PolarHBondContact OE1-ND2 2.98Å; R169-N173 VanDerWaalsContact O-CB 3.28Å; R169-N173 WeakPolarHBondContact O-CB 3.2Å; R169-N173 PolarHBondContact O-N 2.99Å; R169-N173 PolarHBondContact O-ND2 3.49Å; R169-N173 PolarHBondContact O-OD1 2.96Å; Y170-N173 PolarHBondContact O-N 3.04Å
174G96.9Very high96.7Very high3 Ų360.9 Ų60.93%0.03129%0.287CS..THydrogen-bonded Turntrans-103.518.1-176.100000113.6Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.12Å; Y170-G174 PolarHBondContact O-N 2.87Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.29Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.01Å; G174-E176 VanDerWaalsContact O-N 3.12Å; G174-T177 WeakPolarHBondContact O-CA 3.48Å; G174-T177 PolarHBondContact O-N 3.22Å; G174-T177 PolarHBondContact O-OG1 2.94Å; G174-L178 PolarHBondContact O-N 3.09Å
175K95.6Very high96.7Very high105 Ų10567.5 Ų67.546%0.45732%0.315SS..Hα-helixtrans-48.1-43.8-170.5-178.6171-173.8175.90114.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 WeakPolarHBondContact O-CB 3.38Å; L171-K175 PolarHBondContact O-N 2.92Å; E172-K175 WeakPolarHBondContact O-CB 3.35Å; E172-K175 PolarHBondContact O-N 2.71Å; K175-T177 PolarHBondContact O-N 3.29Å; K175-Q179 HydrophobicContact CG-CB 4.49Å; K175-Q179 HydrophobicContact CG-CG 4.4Å; K175-Q179 WeakPolarHBondContact O-CB 3.49Å; K175-Q179 PolarHBondContact O-N 2.86Å; K175-Q179 VanDerWaalsContact O-N 3.15Å
176E92.8Very high96.6Very high181 Ų18162.9 Ų62.985%0.84630%0.297SS*.Hα-helixtrans-63-25.6179.8-62.4-175.416800113.5G174G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.01Å; G174-E176 VanDerWaalsContact O-N 3.12Å
177T92.6Very high96.5Very high42 Ų4263.7 Ų63.726%0.25830%0.303SS..Hα-helixtrans-105.5-40.3-178.155.20000113.5W50 G174 K175 R180W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; G174-T177 WeakPolarHBondContact O-CA 3.48Å; G174-T177 PolarHBondContact O-N 3.22Å; G174-T177 PolarHBondContact O-OG1 2.94Å; K175-T177 PolarHBondContact O-N 3.29Å; T177-R180 WeakPolarHBondContact O-CG 3.45Å
178L94.3Very high96.4Very high3 Ų365.3 Ų65.32%0.01631%0.311CS..Hα-helixtrans-87.2-27-172.5-63.1173.9000112.7V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.27Å; V27-L178 HydrophobicContact CB-CD2 4.09Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CG1-CG 4.49Å; T30-L178 HydrophobicContact CG2-CD2 3.98Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.29Å; W50-L178 HydrophobicContact CZ2-CD1 3.78Å; W50-L178 HydrophobicContact CZ2-CD2 4.06Å; W50-L178 HydrophobicContact CZ2-CG 4.33Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å; L171-L178 HydrophobicContact CD2-CB 4.09Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; G174-L178 PolarHBondContact O-N 3.09Å
179Q93Very high96.4Very high86 Ų8661.2 Ų61.240%0.40230%0.299SS..SBendtrans-101.612.5176.1-55.2-179.624.900111.8L171 K175L171-Q179 PolarHBondContact O-NE2 2.9Å; K175-Q179 HydrophobicContact CG-CB 4.49Å; K175-Q179 HydrophobicContact CG-CG 4.4Å; K175-Q179 WeakPolarHBondContact O-CB 3.49Å; K175-Q179 PolarHBondContact O-N 2.86Å; K175-Q179 VanDerWaalsContact O-N 3.15Å
180R93.8Very high96.3Very high74 Ų7458.7 Ų58.728%0.27929%0.292SS..  trans-80.2153.1172.289.7-176.1179.2-132.1-9.4109.8T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.45Å; R180-D182 WeakPolarHBondContact CD-OD2 3.23Å; R180-D182 IonicContact CZ-OD2 3.74Å; R180-D182 IonicContact NE-OD2 2.96Å; R180-D182 PolarHBondContact NE-OD2 3.27Å; R180-D182 IonicContact NH2-OD2 3.97Å; R180-Y208 HydrophobicContact CG-CD1 4.1Å; R180-Y208 WeakPolarHBondContact O-CD1 3.37Å
181T95.3Very high96.1Very high59 Ų5963 Ų6336%0.36231%0.312SS..  trans-135.8113.9171.2-40.80000107.9Y208 E263T181-Y208 CarbonylContact C-O 3.51Å; T181-Y208 WeakPolarHBondContact CA-O 3.33Å; T181-Y208 WeakPolarHBondContact CG2-O 3.37Å; T181-E263 HydrophobicContact CG2-CB 4.09Å; T181-E263 HydrophobicContact CG2-CG 4.24Å
182D97.1Very high95.9Very high52 Ų5266.2 Ų66.228%0.27834%0.34SS..BIsolated β-bridgetrans-98.7113.4-177.5-60.9-43.1000108R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.23Å; R180-D182 IonicContact CZ-OD2 3.74Å; R180-D182 IonicContact NE-OD2 2.96Å; R180-D182 PolarHBondContact NE-OD2 3.27Å; R180-D182 IonicContact NH2-OD2 3.97Å; D182-F207 VanDerWaalsContact O-CA 3.23Å; D182-F207 WeakPolarHBondContact O-CA 3.05Å; D182-F207 WeakPolarHBondContact O-CB 3.45Å; D182-Y208 PolarHBondContact N-O 3.19Å; D182-Y208 PolarHBondContact O-N 2.8Å; D182-Y208 VanDerWaalsContact O-N 3.13Å; D182-H262 PolarHBondContact O-CE1 2.9Å
183A98Very high95.6Very high43 Ų4364.9 Ų64.936%0.35534%0.34SS..  trans-67141.8179.700000111.3K185 G264 L265A183-K185 PolarHBondContact O-N 3.21Å; A183-G264 WeakPolarHBondContact CB-O 3.49Å; A183-L265 HydrophobicContact CB-CD2 4.02Å
184P98.4Very high95.3Very high8 Ų864.9 Ų64.95%0.05234%0.344CS..  trans-63.5131.2179.126.6-35.1000111.4T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.04Å; P184-T186 HydrophobicContact CG-CG2 4.25Å; P184-T186 PolarHBondContact O-N 3.1Å; P184-A204 HydrophobicContact CB-CB 3.88Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.02Å; P184-F207 HydrophobicContact CB-CG 4.21Å; P184-I212 HydrophobicContact CB-CD1 3.96Å; P184-I212 HydrophobicContact CG-CD1 4.05Å; P184-V260 HydrophobicContact CG-CG1 3.98Å; P184-H262 HydrophobicContact CG-CB 3.98Å; P184-L265 HydrophobicContact CG-CD1 3.88Å; P184-L265 HydrophobicContact CG-CD2 4.43Å; P184-L265 HydrophobicContact CG-CG 4.2Å
185K98.3Very high95Very high145 Ų14571.9 Ų71.963%0.6338%0.381SS*.EExtended strand (participates in β ladder)trans-77.9107.8164-65.4176.5-173.7168.30107.7A183 L205A183-K185 PolarHBondContact O-N 3.21Å; K185-L205 PolarHBondContact N-O 2.69Å; K185-L205 PolarHBondContact O-N 2.72Å
186T98.1Very high94.9Very high37 Ų3773.8 Ų73.823%0.22739%0.391CS..EExtended strand (participates in β ladder)trans-103.3142.6-175.658.60000111.9P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.04Å; P184-T186 HydrophobicContact CG-CG2 4.25Å; P184-T186 PolarHBondContact O-N 3.1Å; T186-W203 WeakPolarHBondContact CA-O 3.03Å; T186-W203 WeakPolarHBondContact CB-O 3.12Å; T186-A204 HydrophobicContact CG2-CB 4.42Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.1Å; T186-V260 HydrophobicContact CG2-CG2 4.02Å; T186-L269 HydrophobicContact CG2-CD1 4.26Å; T186-L271 HydrophobicContact CG2-CD1 4.22Å
187H96.3Very high95.1Very high78 Ų7869.6 Ų69.636%0.36137%0.372SS..EExtended strand (participates in β ladder)trans-154.9165.8170.868.8-78.6000109.9W203H187-W203 AromaticContact CD2-CD1 3.96Å; H187-W203 WeakPolarHBondContact CE1-CB 3.44Å; H187-W203 AromaticContact CE1-CD1 3.8Å; H187-W203 AromaticContact CE1-CG 3.53Å; H187-W203 PolarHBondContact N-O 2.97Å; H187-W203 AromaticContact NE2-CD1 3.42Å; H187-W203 AromaticContact NE2-CG 3.63Å; H187-W203 PolarHBondContact O-N 3.03Å
188M96.4Very high95.3Very high34 Ų3467.6 Ų67.617%0.16736%0.359CS..EExtended strand (participates in β ladder)trans-116.9144.1178-73.9-176.947.900111L200 R201 W216 L271 W273M188-L200 HydrophobicContact CE-CD1 4.49Å; M188-R201 WeakPolarHBondContact CA-O 3.36Å; M188-W216 HydrophobicContact CE-CH2 3.5Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.27Å; M188-W216 HydrophobicContact SD-CH2 4.21Å; M188-L271 HydrophobicContact CG-CB 4.28Å; M188-L271 HydrophobicContact SD-CB 3.66Å; M188-W273 HydrophobicContact CE-CB 3.6Å
189T96.7Very high95.5Very high33 Ų3368.5 Ų68.520%0.20237%0.365CS..EExtended strand (participates in β ladder)trans-123.2142.2173.751.20000109.1R201 W203T189-R201 PolarHBondContact N-O 2.74Å; T189-R201 PolarHBondContact O-N 3.47Å; T189-R201 WeakPolarHBondContact OG1-CB 3.35Å; T189-R201 PolarHBondContact OG1-O 3.42Å; T189-W203 PolarHBondContact OG1-NE1 3.01Å; T189-W203 VanDerWaalsContact OG1-NE1 3.13Å
190H96.6Very high95.7Very high60 Ų6064.4 Ų64.428%0.27835%0.346SS..EExtended strand (participates in β ladder)trans-120.4126.7179.1166.5-78.9000108.6A198 T199 L200 W273H190-A198 WeakPolarHBondContact NE2-CB 3.22Å; H190-T199 WeakPolarHBondContact CA-O 3.41Å; H190-L200 HydrophobicContact CB-CD2 4.1Å; H190-W273 HydrophobicContact CB-CD2 4.24Å; H190-W273 HydrophobicContact CB-CG 4.37Å; H190-W273 HydrophobicContact CB-CZ2 4.04Å; H190-W273 AromaticContact CD2-CE2 3.99Å; H190-W273 AromaticContact CD2-CZ2 3.92Å; H190-W273 AromaticContact CG-CE2 3.8Å; H190-W273 AromaticContact CG-CZ2 3.77Å
191H94.9Very high95.9Very high92 Ų9263.3 Ų63.343%0.42634%0.342SS..EExtended strand (participates in β ladder)trans-128.1113.7178.6-60.6-73000109.5V193 A198 T199H191-V193 PolarHBondContact O-N 3.19Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 VanDerWaalsContact O-CA 3.27Å; H191-A198 WeakPolarHBondContact O-CA 3.15Å; H191-T199 PolarHBondContact N-O 2.98Å; H191-T199 PolarHBondContact O-N 2.62Å
192A92.9Very high96.1Very high81 Ų8160.5 Ų60.567%0.66933%0.325SS*.EExtended strand (participates in β ladder)trans-65.2126.9172.600000109.6
193V91.1Very high96.1Very high95 Ų9560.1 Ų60.158%0.57632%0.319SS*.  trans-98.9-39.7177.1-179.40000109.8H191 E197 T199H191-V193 PolarHBondContact O-N 3.19Å; V193-E197 PolarHBondContact N-O 2.83Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.39Å
194S92.9Very high96.2Very high51 Ų5158.1 Ų58.136%0.35730%0.303SS..SBendtrans-149.4-178.9174.671.20000110.3H196 E197S194-H196 PolarHBondContact O-N 2.86Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.03Å; S194-E197 PolarHBondContact N-O 3.25Å; S194-E197 VanDerWaalsContact N-O 3.09Å; S194-E197 PolarHBondContact O-N 3.03Å; S194-E197 VanDerWaalsContact O-O 3.09Å; S194-E197 PolarHBondContact OG-N 3.09Å
195D90.7Very high96.2Very high151 Ų15160 Ų6081%0.80731%0.312SS*.SBendtrans-65.2-10.1172.5-65.3-20.5000113.3
196H93.9Very high96.1Very high145 Ų14555 Ų5567%0.67130%0.296SS*.SBendtrans-116.3-14.9-175.9-56.5-42.2000113.5S194 P249 S250S194-H196 PolarHBondContact O-N 2.86Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.03Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 WeakPolarHBondContact O-CA 3.25Å; H196-S250 PolarHBondContact O-N 3.11Å; H196-S250 PolarHBondContact O-OG 3.35Å
197E95.8Very high96.2Very high92 Ų9253.3 Ų53.343%0.4329%0.285SS..EExtended strand (participates in β ladder)trans-142.9144.5-170.9-66.4-177.8157.400112.6V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 2.83Å; S194-E197 PolarHBondContact N-O 3.25Å; S194-E197 VanDerWaalsContact N-O 3.09Å; S194-E197 PolarHBondContact O-N 3.03Å; S194-E197 VanDerWaalsContact O-O 3.09Å; S194-E197 PolarHBondContact OG-N 3.09Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; E197-V248 WeakPolarHBondContact CA-O 3.45Å; E197-S250 PolarHBondContact N-OG 2.84Å
198A96.6Very high96.2Very high0 Ų049.8 Ų49.80%027%0.268CS..EExtended strand (participates in β ladder)trans-132.6151.9170.900000110.8H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.22Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 VanDerWaalsContact O-CA 3.27Å; H191-A198 WeakPolarHBondContact O-CA 3.15Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å; A198-V248 HydrophobicContact CB-CG2 4.44Å; A198-V248 PolarHBondContact N-O 2.8Å; A198-V248 WeakPolarHBondContact O-CG2 3.5Å; A198-V248 PolarHBondContact O-N 3.38Å
199T97.8Very high96.3Very high22 Ų2249.2 Ų49.214%0.13527%0.267CS..EExtended strand (participates in β ladder)trans-92.6121.8168.1-55.40000109.1H190 H191 V193 V246H190-T199 WeakPolarHBondContact CA-O 3.41Å; H191-T199 PolarHBondContact N-O 2.98Å; H191-T199 PolarHBondContact O-N 2.62Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.39Å; T199-V246 WeakPolarHBondContact CA-O 3.13Å
200L98.1Very high96.3Very high0 Ų048.4 Ų48.40%026%0.264CS..EExtended strand (participates in β ladder)trans-93.8125.7164.3-62.4-177.4000108.6M188 H190 W216 S245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CD1 4.49Å; H190-L200 HydrophobicContact CB-CD2 4.1Å; L200-W216 HydrophobicContact CB-CH2 3.61Å; L200-W216 HydrophobicContact CB-CZ2 3.82Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 4.04Å; L200-W216 HydrophobicContact CD1-CZ3 4.23Å; L200-W216 HydrophobicContact CG-CH2 4.48Å; L200-S245 CarbonylContact O-C 3.48Å; L200-S245 WeakPolarHBondContact O-CA 3.23Å; L200-S245 WeakPolarHBondContact O-CB 3.43Å; L200-V246 HydrophobicContact CB-CG2 4.27Å; L200-V246 PolarHBondContact N-O 3.11Å; L200-V246 PolarHBondContact O-N 2.9Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.17Å; L200-V248 HydrophobicContact CG-CG2 3.82Å; L200-E253 HydrophobicContact CD1-CB 4.13Å; L200-E253 HydrophobicContact CD1-CG 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.28Å; L200-W273 HydrophobicContact CD2-CB 4.12Å; L200-W273 HydrophobicContact CD2-CG 4.17Å
201R98.4Very high96.4Very high52 Ų5252.5 Ų52.520%0.19628%0.283CS..EExtended strand (participates in β ladder)trans-121.7122.8175.9-178.9-178.2-63.9121.7-0.9110.4M188 T189 W203 W243 A244M188-R201 WeakPolarHBondContact CA-O 3.36Å; T189-R201 PolarHBondContact N-O 2.74Å; T189-R201 PolarHBondContact O-N 3.47Å; T189-R201 WeakPolarHBondContact OG1-CB 3.35Å; T189-R201 PolarHBondContact OG1-O 3.42Å; R201-W203 VanDerWaalsContact CD-NE1 3.35Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.16Å; R201-W243 HydrophobicContact CG-CE3 3.98Å; R201-W243 HydrophobicContact CG-CG 4.22Å; R201-A244 WeakPolarHBondContact CA-O 3.17Å
202C98.4Very high96.6Very high0 Ų048.7 Ų48.70%027%0.266CS..EExtended strand (participates in β ladder)trans-95.8122.9175.5-175.10000109.5W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.73Å; C202-W243 CarbonylContact O-C 3.6Å; C202-W243 WeakPolarHBondContact O-CA 3.49Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.45Å; C202-A244 PolarHBondContact N-O 3.43Å; C202-A244 PolarHBondContact O-N 3.22Å; C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.41Å; C202-C258 WeakPolarHBondContact SG-CB 3.17Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.82Å
203W98.6Very high96.8Very high44 Ų4447.4 Ų47.417%0.16725%0.25CS..EExtended strand (participates in β ladder)trans-105.3141.7-179.3-70.190.2000110.7T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.03Å; T186-W203 WeakPolarHBondContact CB-O 3.12Å; H187-W203 AromaticContact CD2-CD1 3.96Å; H187-W203 WeakPolarHBondContact CE1-CB 3.44Å; H187-W203 AromaticContact CE1-CD1 3.8Å; H187-W203 AromaticContact CE1-CG 3.53Å; H187-W203 PolarHBondContact N-O 2.97Å; H187-W203 AromaticContact NE2-CD1 3.42Å; H187-W203 AromaticContact NE2-CG 3.63Å; H187-W203 PolarHBondContact O-N 3.03Å; T189-W203 PolarHBondContact OG1-NE1 3.01Å; T189-W203 VanDerWaalsContact OG1-NE1 3.13Å; R201-W203 VanDerWaalsContact CD-NE1 3.35Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; W203-L205 HydrophobicContact CE3-CD2 3.92Å; W203-L205 HydrophobicContact CZ3-CD2 4.46Å; W203-W243 HydrophobicContact CD2-CB 3.92Å; W203-W243 HydrophobicContact CD2-CG 4.44Å; W203-W243 HydrophobicContact CE3-CB 3.83Å; W203-W243 AromaticContact CE3-CD1 3.85Å; W203-W243 HydrophobicContact CE3-CG 4.16Å; W203-W243 HydrophobicContact CG-CB 4.37Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.19Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.05Å
204A98.7Very high97.2Very high0 Ų043.2 Ų43.20%022%0.224CC..EExtended strand (participates in β ladder)trans-124.1122162.200000107.9P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.88Å; T186-A204 HydrophobicContact CG2-CB 4.42Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.88Å; A204-F207 WeakPolarHBondContact O-CE1 3.38Å; A204-I212 HydrophobicContact CB-CD1 3.59Å; A204-L214 HydrophobicContact CB-CD1 4.06Å; A204-L214 HydrophobicContact CB-CD2 4.12Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.17Å; A204-K242 PolarHBondContact N-O 3.07Å; A204-K242 PolarHBondContact O-N 3.45Å; A204-K242 VanDerWaalsContact O-O 3.09Å
205L98.5Very high97.4Very high48 Ų4842.8 Ų42.825%0.25122%0.219SC..EExtended strand (participates in β ladder)trans-127.2155.1-176.5-59.5179.2000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.69Å; K185-L205 PolarHBondContact O-N 2.72Å; W203-L205 HydrophobicContact CE3-CD2 3.92Å; W203-L205 HydrophobicContact CZ3-CD2 4.46Å; L205-F207 VanDerWaalsContact C-N 3.3Å; L205-F207 PolarHBondContact O-N 3.49Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å
206S97.7Very high97.8Very high41 Ų4135.7 Ų35.729%0.28718%0.181SC..EExtended strand (participates in β ladder)trans55.940.3170.7-550000114T239 F240S206-T239 WeakPolarHBondContact CA-OG1 3.39Å; S206-F240 PolarHBondContact N-O 2.86Å
207F98.4Very high98Very high0 Ų030.7 Ų30.70%016%0.159CC..EExtended strand (participates in β ladder)trans-105.1154.8177.260.7-89.3000112.5D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 VanDerWaalsContact O-CA 3.23Å; D182-F207 WeakPolarHBondContact O-CA 3.05Å; D182-F207 WeakPolarHBondContact O-CB 3.45Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.02Å; P184-F207 HydrophobicContact CB-CG 4.21Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.88Å; A204-F207 WeakPolarHBondContact O-CE1 3.38Å; L205-F207 VanDerWaalsContact C-N 3.3Å; L205-F207 PolarHBondContact O-N 3.49Å; F207-P209 VanDerWaalsContact CD2-O 3.31Å; F207-P209 WeakPolarHBondContact CD2-O 3.19Å; F207-I212 HydrophobicContact CD1-CD1 3.85Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.96Å; F207-I212 HydrophobicContact CD2-CG2 4.49Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.39Å; F207-I212 HydrophobicContact CE2-CB 3.72Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.41Å; F207-I212 HydrophobicContact CE2-CG2 3.56Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.11Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.51Å; F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; F207-T239 CarbonylContact O-C 3.45Å; F207-T239 WeakPolarHBondContact O-CA 3.47Å; F207-F240 VanDerWaalsContact CD1-O 3.27Å; F207-F240 WeakPolarHBondContact CD1-O 3.48Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.18Å; F207-F240 WeakPolarHBondContact CE1-O 3.46Å; 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 4.42Å; F207-F240 HydrophobicContact CZ-CB 3.59Å; F207-F240 PolarHBondContact N-O 2.89Å; F207-F240 PolarHBondContact O-N 3.29Å; F207-K242 HydrophobicContact CE1-CB 4.33Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.73Å
208Y97.9Very high98.1Very high4 Ų429.8 Ų29.82%0.01615%0.151CC..BIsolated β-bridgetrans-152134.9173.9-179.6-86.1000108.8D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.84Å; T30-Y208 PolarHBondContact OG1-OH 3.15Å; R180-Y208 HydrophobicContact CG-CD1 4.1Å; R180-Y208 WeakPolarHBondContact O-CD1 3.37Å; T181-Y208 CarbonylContact C-O 3.51Å; T181-Y208 WeakPolarHBondContact CA-O 3.33Å; T181-Y208 WeakPolarHBondContact CG2-O 3.37Å; D182-Y208 PolarHBondContact N-O 3.19Å; D182-Y208 PolarHBondContact O-N 2.8Å; D182-Y208 VanDerWaalsContact O-N 3.13Å; Y208-G238 VanDerWaalsContact CD2-O 3.32Å; Y208-G238 WeakPolarHBondContact CD2-O 2.98Å; Y208-F240 HydrophobicContact CD2-CD2 4.45Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.43Å; Y208-H262 PolarHBondContact O-CE1 2.83Å
209P97.4Very high98.1Very high22 Ų2234.4 Ų34.414%0.14318%0.176CC..SBendcis-72.4-177.52.931.1-36.7000114.1D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.45Å; F207-P209 VanDerWaalsContact CD2-O 3.31Å; F207-P209 WeakPolarHBondContact CD2-O 3.19Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.07Å; P209-H262 PolarHBondContact O-NE2 3.47Å
210A97.8Very high97.9Very high17 Ų1735.7 Ų35.714%0.1419%0.193CC..SBendtrans-70.3-23-176.200000114D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.27Å; D29-A210 PolarHBondContact OD2-N 3.15Å; A210-I212 PolarHBondContact O-N 2.91Å; A210-T232 HydrophobicContact CB-CG2 4.3Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.71Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.1Very high97.8Very high145 Ų14542.5 Ų42.568%0.67823%0.225SC*.  trans-67117.2-178.4-172.559.3-15000110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.07Å; E211-H262 PolarHBondContact O-CD2 3.36Å; E211-H262 VanDerWaalsContact O-CD2 3.28Å
212I98.5Very high97.8Very high12 Ų1244.4 Ų44.46%0.06224%0.239CC..  trans-153.4143.7-178.4-162.1172.5000110.2P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.96Å; P184-I212 HydrophobicContact CG-CD1 4.05Å; A204-I212 HydrophobicContact CB-CD1 3.59Å; F207-I212 HydrophobicContact CD1-CD1 3.85Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.96Å; F207-I212 HydrophobicContact CD2-CG2 4.49Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.39Å; F207-I212 HydrophobicContact CE2-CB 3.72Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.41Å; F207-I212 HydrophobicContact CE2-CG2 3.56Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.11Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.51Å; A210-I212 PolarHBondContact O-N 2.91Å; I212-L214 HydrophobicContact CB-CD1 4.37Å; I212-L214 HydrophobicContact CD1-CD1 3.69Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 3.92Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; I212-Q261 VanDerWaalsContact CG1-O 3.26Å; I212-Q261 WeakPolarHBondContact CG1-O 3.41Å; I212-H262 HydrophobicContact CD1-CB 4.39Å; I212-H262 HydrophobicContact CG1-CB 4.12Å
213T98.4Very high97.7Very high55 Ų5545.7 Ų45.734%0.33725%0.245SC..EExtended strand (participates in β ladder)trans-114.2123.2174.5-56.50000109.9T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.97Å; T213-V260 WeakPolarHBondContact O-CA 3.34Å; T213-Q261 PolarHBondContact N-O 3.28Å; T213-Q261 PolarHBondContact O-N 3.36Å
214L98.3Very high97.5Very high6 Ų648.8 Ų48.83%0.03127%0.269CS..EExtended strand (participates in β ladder)trans-118.8120.2170.8-79.763.8000108A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.06Å; A204-L214 HydrophobicContact CB-CD2 4.12Å; I212-L214 HydrophobicContact CB-CD1 4.37Å; I212-L214 HydrophobicContact CD1-CD1 3.69Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 3.92Å; L214-L229 HydrophobicContact CB-CD1 4.24Å; L214-K242 HydrophobicContact CD1-CD 4.08Å; L214-K242 HydrophobicContact CD2-CB 4.36Å; L214-K242 HydrophobicContact CD2-CG 4.4Å; L214-A244 HydrophobicContact CB-CB 3.99Å; L214-A244 HydrophobicContact CD2-CB 4.32Å; L214-H259 WeakPolarHBondContact CA-O 3.33Å; L214-V260 HydrophobicContact CD1-CG1 4.28Å; L214-V260 HydrophobicContact CG-CG2 4.42Å
215T98.1Very high97.3Very high42 Ų4257.9 Ų57.926%0.25831%0.311SS..EExtended strand (participates in β ladder)trans-129.8148.9175.757.10000111.2T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.97Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.22Å; T215-H259 PolarHBondContact N-O 3.33Å; T215-H259 PolarHBondContact O-N 3.27Å
216W98.3Very high97Very high2 Ų261 Ų611%0.00833%0.328CS..EExtended strand (participates in β ladder)trans-103.9136170.1-82.9103.4000110M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.5Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.27Å; M188-W216 HydrophobicContact SD-CH2 4.21Å; L200-W216 HydrophobicContact CB-CH2 3.61Å; L200-W216 HydrophobicContact CB-CZ2 3.82Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 4.04Å; L200-W216 HydrophobicContact CD1-CZ3 4.23Å; L200-W216 HydrophobicContact CG-CH2 4.48Å; C202-W216 HydrophobicContact CB-CZ2 3.73Å; W216-Q223 HydrophobicContact CB-CB 4.27Å; W216-Q223 PolarHBondContact O-N 2.85Å; W216-A244 PolarHBondContact NE1-O 2.81Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.47Å; W216-V246 HydrophobicContact CD2-CG1 4.28Å; W216-V246 HydrophobicContact CD2-CG2 3.62Å; W216-V246 HydrophobicContact CE3-CG2 3.94Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CH2-CG2 4.47Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.36Å; W216-T257 WeakPolarHBondContact CA-O 3.43Å; W216-T257 VanDerWaalsContact CE3-C 3.41Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; W216-C258 HydrophobicContact CD2-CB 4.22Å; W216-C258 HydrophobicContact CE3-CB 4.19Å; W216-C258 HydrophobicContact CH2-CB 4.1Å; W216-C258 HydrophobicContact CZ2-CB 4.09Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å
217Q98.3Very high97Very high41 Ų4160.1 Ų60.119%0.19232%0.322CS..EExtended strand (participates in β ladder)trans-119.6145.5170.7-70.4-174.4-8.300110.3E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.58Å; Q217-E221 WeakPolarHBondContact CA-O 3.48Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.34Å; Q217-D222 PolarHBondContact NE2-OD1 3.02Å; Q217-Y256 CarbonylContact O-C 3.51Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.47Å; Q217-T257 PolarHBondContact N-O 3.21Å; Q217-T257 PolarHBondContact O-N 3.13Å; Q217-H259 PolarHBondContact OE1-NE2 3.16Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.16Å
218R97.8Very high97Very high73 Ų7365.6 Ų65.628%0.27535%0.347SS..EExtended strand (participates in β ladder)trans-117.5117.6168.6-177.1-172.2-180171.51.3108.2G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 3.22Å; R218-E221 PolarHBondContact N-O 3.34Å; R218-E221 PolarHBondContact O-N 3.44Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; R218-R255 WeakPolarHBondContact CA-O 3.39Å; R218-R255 HydrophobicContact CG-CB 4.48Å; R218-Y256 HydrophobicContact CB-CD1 3.99Å; R218-Y256 HydrophobicContact CB-CE1 3.76Å; R218-Y256 WeakPolarHBondContact CD-OH 3.34Å; R218-Y256 HydrophobicContact CG-CD1 4.33Å; R218-Y256 HydrophobicContact CG-CE1 3.89Å; R218-Y256 HydrophobicContact CG-CE2 4.24Å
219D96.4Very high96.9Very high97 Ų9769.6 Ų69.652%0.51937%0.368SS..THydrogen-bonded Turntrans51.228.5-174.9-49.4-59.8000114R255D219-R255 PolarHBondContact N-O 3.11Å; D219-R255 WeakPolarHBondContact OD1-CB 3.49Å; D219-R255 WeakPolarHBondContact OD1-CG 3.41Å; D219-R255 IonicContact OD1-NE 3.11Å; D219-R255 PolarHBondContact OD1-NE 2.77Å; D219-R255 VanDerWaalsContact OD1-NE 3.11Å; D219-R255 IonicContact OD2-CZ 3.09Å; D219-R255 IonicContact OD2-NE 2.85Å; D219-R255 PolarHBondContact OD2-NE 3.07Å; D219-R255 IonicContact OD2-NH2 2.6Å; D219-R255 PolarHBondContact OD2-NH2 2.67Å
220G93.7Very high96.9Very high48 Ų4870.2 Ų70.250%0.49537%0.371SS..THydrogen-bonded Turntrans93-2.3-177.900000115.6R218R218-G220 PolarHBondContact O-N 3.22Å
221E97.1Very high96.9Very high143 Ų14377.6 Ų77.667%0.66840%0.403SS*.EExtended strand (participates in β ladder)trans-99.5129.2177.6-63.7-172.8171.800112.1Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.58Å; Q217-E221 WeakPolarHBondContact CA-O 3.48Å; R218-E221 PolarHBondContact N-O 3.34Å; R218-E221 PolarHBondContact O-N 3.44Å; E221-Q223 PolarHBondContact O-NE2 2.87Å
222D97.1Very high96.9Very high93 Ų9372.9 Ų72.950%0.49738%0.384SS..EExtended strand (participates in β ladder)trans-62135-179.2-70.2-19.3000112.4Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.34Å; Q217-D222 PolarHBondContact NE2-OD1 3.02Å
223Q96.8Very high96.9Very high27 Ų2777 Ų7713%0.12640%0.399CS..  trans-105.340.6-176.8-58-60.9-75.200112.1W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.27Å; W216-Q223 PolarHBondContact O-N 2.85Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; E221-Q223 PolarHBondContact O-NE2 2.87Å; Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 2.72Å; Q223-D226 PolarHBondContact O-N 3.04Å; Q223-D226 VanDerWaalsContact O-N 3.15Å; Q223-T227 WeakPolarHBondContact O-CB 3.31Å; Q223-T227 PolarHBondContact O-N 3.23Å; Q223-T227 PolarHBondContact O-OG1 2.95Å; Q223-V246 HydrophobicContact CB-CG1 4.38Å; Q223-Y256 HydrophobicContact CG-CE1 4.47Å
224T93.8Very high96.9Very high109 Ų10978.8 Ų78.867%0.66941%0.412SS*.THydrogen-bonded Turntrans-58.6-35.7-170-51.60000113.8
225Q94.4Very high96.8Very high190 Ų19080.8 Ų80.889%0.88843%0.429SS*.THydrogen-bonded Turntrans-76.5-29.9-179.9-66.4-173.9-2.400113Q223Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 2.72Å
226D93.4Very high96.7Very high113 Ų11382.4 Ų82.460%0.60445%0.454SS*.THydrogen-bonded Turntrans-95.4-2.7-177-56.1-58.1000112.7Q223Q223-D226 PolarHBondContact O-N 3.04Å; Q223-D226 VanDerWaalsContact O-N 3.15Å
227T97.1Very high96.4Very high24 Ų2487.4 Ų87.415%0.14748%0.481CS..EExtended strand (participates in β ladder)trans-91.2119.5179.8-62.20000110.7Q223 L229 A244 S245 V246Q223-T227 WeakPolarHBondContact O-CB 3.31Å; Q223-T227 PolarHBondContact O-N 3.23Å; Q223-T227 PolarHBondContact O-OG1 2.95Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 3.48Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; T227-S245 CarbonylContact C-O 3.57Å; T227-S245 WeakPolarHBondContact CA-O 3.43Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.38Å
228E97.6Very high96.2Very high114 Ų11487.4 Ų87.453%0.53349%0.492SS..EExtended strand (participates in β ladder)trans-77.4112.2162.1-173.5-174.9-175.100108.7W243 A244 S245E228-W243 HydrophobicContact CB-CZ3 4.24Å; E228-W243 VanDerWaalsContact CD-CH2 3.45Å; E228-W243 HydrophobicContact CG-CH2 3.93Å; E228-W243 HydrophobicContact CG-CZ3 3.85Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.28Å; E228-A244 CarbonylContact O-C 3.56Å; E228-A244 WeakPolarHBondContact O-CA 3.32Å; E228-S245 PolarHBondContact N-O 3.35Å; E228-S245 PolarHBondContact O-N 3.39Å; E228-S245 PolarHBondContact OE2-OG 2.63Å
229L97.6Very high96.1Very high89 Ų8984.6 Ų84.647%0.46648%0.483SS..EExtended strand (participates in β ladder)trans-117.3119.9-179.9-172.868.9000109.8L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.24Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 3.48Å; L229-K242 HydrophobicContact CD1-CD 4.47Å; L229-A244 HydrophobicContact CD1-CB 3.59Å
230V97.4Very high96.2Very high34 Ų3481.3 Ų81.321%0.20646%0.464CS..PPolyproline II helixtrans-82.2153.1174.6-65.40000112K242 W243V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 WeakPolarHBondContact O-CE 3.43Å; V230-K242 WeakPolarHBondContact O-CG 3.34Å; V230-K242 PolarHBondContact O-NZ 3.34Å; V230-W243 HydrophobicContact CB-CD2 4.49Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.94Å; V230-W243 HydrophobicContact CG1-CE3 4.27Å; V230-W243 HydrophobicContact CG1-CH2 3.56Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.07Å; V230-W243 HydrophobicContact CG2-CD2 3.78Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.08Å; V230-W243 PolarHBondContact N-O 2.84Å
231E97.4Very high96.5Very high173 Ų17381.1 Ų81.181%0.80845%0.45SS*.PPolyproline II helixtrans-56146.3166.6-68.3-174.1172.300110.9R233E231-R233 PolarHBondContact O-N 2.84Å
232T98.4Very high96.5Very high45 Ų4575.3 Ų75.328%0.27642%0.423SS..PPolyproline II helixtrans-65.8128.5172.4-57.50000108F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; A210-T232 HydrophobicContact CB-CG2 4.3Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.88Å; T232-F240 HydrophobicContact CG2-CG 4.11Å; T232-K242 WeakPolarHBondContact OG1-CD 3.45Å; T232-K242 PolarHBondContact OG1-NZ 2.86Å
233R98Very high96.6Very high98 Ų9872 Ų7237%0.3740%0.403SS..EExtended strand (participates in β ladder)trans-127145-173.967.7-169.4-178.4-171.52.9111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 2.84Å; R233-F240 WeakPolarHBondContact O-CA 3.44Å; R233-Q241 HydrophobicContact CG-CG 3.56Å; R233-Q241 PolarHBondContact N-O 3.05Å; R233-Q241 WeakPolarHBondContact O-CG 3.31Å; R233-Q241 PolarHBondContact O-N 3.34Å
234P97.6Very high96.7Very high94 Ų9470.7 Ų70.761%0.6140%0.397SS*.EExtended strand (participates in β ladder)trans-69.1145.317928.9-34.9000111.2F240P234-F240 HydrophobicContact CB-CE1 4.36Å
235A97Very high96.9Very high48 Ų4865.7 Ų65.740%0.39737%0.366SS..  trans-88.9-16173.300000113.1D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.03Å; A235-T239 WeakPolarHBondContact CB-O 3.34Å; A235-T239 PolarHBondContact N-O 3.49Å
236G94.5Very high97.1Very high76 Ų7656.8 Ų56.878%0.78433%0.325SS*.SBendtrans94.3-6.4179.500000114.9
237D93.4Very high97.3Very high107 Ų10755.2 Ų55.257%0.57232%0.319SS*.SBendtrans-105.912.9176.462-0000112.9A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.03Å; D237-T239 WeakPolarHBondContact OD1-CB 3.38Å; D237-T239 PolarHBondContact OD1-N 3.07Å; D237-T239 PolarHBondContact OD1-OG1 3.19Å
238G92.8Very high97.3Very high41 Ų4154 Ų5442%0.42331%0.312SS..SBendtrans85.25.6-173.700000114.2Y208Y208-G238 VanDerWaalsContact CD2-O 3.32Å; Y208-G238 WeakPolarHBondContact CD2-O 2.98Å
239T97.5Very high97.2Very high13 Ų1350.7 Ų50.78%0.0830%0.3CS..  trans-109.1172.3171.5730000112.2S206 F207 A235 D237S206-T239 WeakPolarHBondContact CA-OG1 3.39Å; F207-T239 CarbonylContact O-C 3.45Å; F207-T239 WeakPolarHBondContact O-CA 3.47Å; A235-T239 WeakPolarHBondContact CB-O 3.34Å; A235-T239 PolarHBondContact N-O 3.49Å; D237-T239 WeakPolarHBondContact OD1-CB 3.38Å; D237-T239 PolarHBondContact OD1-N 3.07Å; D237-T239 PolarHBondContact OD1-OG1 3.19Å
240F98.5Very high97.1Very high28 Ų2849.1 Ų49.112%0.12330%0.297CS..EExtended strand (participates in β ladder)trans-119.5162.2-178.4-63.9-86.1000112.1D29 S206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.76Å; S206-F240 PolarHBondContact N-O 2.86Å; F207-F240 VanDerWaalsContact CD1-O 3.27Å; F207-F240 WeakPolarHBondContact CD1-O 3.48Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.18Å; F207-F240 WeakPolarHBondContact CE1-O 3.46Å; 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 4.42Å; F207-F240 HydrophobicContact CZ-CB 3.59Å; F207-F240 PolarHBondContact N-O 2.89Å; F207-F240 PolarHBondContact O-N 3.29Å; Y208-F240 HydrophobicContact CD2-CD2 4.45Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.43Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.71Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.88Å; T232-F240 HydrophobicContact CG2-CG 4.11Å; R233-F240 WeakPolarHBondContact O-CA 3.44Å; P234-F240 HydrophobicContact CB-CE1 4.36Å
241Q98.5Very high96.9Very high44 Ų4450.8 Ų50.821%0.20632%0.321CS..EExtended strand (participates in β ladder)trans-140.3146.7173.747168.9-27.700110A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.17Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å; R233-Q241 HydrophobicContact CG-CG 3.56Å; R233-Q241 PolarHBondContact N-O 3.05Å; R233-Q241 WeakPolarHBondContact O-CG 3.31Å; R233-Q241 PolarHBondContact O-N 3.34Å
242K98.7Very high96.8Very high22 Ų2245.2 Ų45.210%0.09630%0.295CS..EExtended strand (participates in β ladder)trans-151.3153.7176.9-163.3-177.7-172.871.20109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.07Å; A204-K242 PolarHBondContact O-N 3.45Å; A204-K242 VanDerWaalsContact O-O 3.09Å; F207-K242 HydrophobicContact CE1-CB 4.33Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; L214-K242 HydrophobicContact CD1-CD 4.08Å; L214-K242 HydrophobicContact CD2-CB 4.36Å; L214-K242 HydrophobicContact CD2-CG 4.4Å; L229-K242 HydrophobicContact CD1-CD 4.47Å; V230-K242 HydrophobicContact CG2-CG 4.41Å; V230-K242 WeakPolarHBondContact O-CE 3.43Å; V230-K242 WeakPolarHBondContact O-CG 3.34Å; V230-K242 PolarHBondContact O-NZ 3.34Å; T232-K242 WeakPolarHBondContact OG1-CD 3.45Å; T232-K242 PolarHBondContact OG1-NZ 2.86Å
243W98.4Very high96.7Very high23 Ų2344 Ų449%0.08729%0.286CS..EExtended strand (participates in β ladder)trans-142.3156168.559-98.5000111.3R201 C202 W203 E228 V230 S245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.16Å; R201-W243 HydrophobicContact CG-CE3 3.98Å; R201-W243 HydrophobicContact CG-CG 4.22Å; C202-W243 CarbonylContact O-C 3.6Å; C202-W243 WeakPolarHBondContact O-CA 3.49Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.45Å; W203-W243 HydrophobicContact CD2-CB 3.92Å; W203-W243 HydrophobicContact CD2-CG 4.44Å; W203-W243 HydrophobicContact CE3-CB 3.83Å; W203-W243 AromaticContact CE3-CD1 3.85Å; W203-W243 HydrophobicContact CE3-CG 4.16Å; W203-W243 HydrophobicContact CG-CB 4.37Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.19Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.05Å; E228-W243 HydrophobicContact CB-CZ3 4.24Å; E228-W243 VanDerWaalsContact CD-CH2 3.45Å; E228-W243 HydrophobicContact CG-CH2 3.93Å; E228-W243 HydrophobicContact CG-CZ3 3.85Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.28Å; V230-W243 HydrophobicContact CB-CD2 4.49Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.94Å; V230-W243 HydrophobicContact CG1-CE3 4.27Å; V230-W243 HydrophobicContact CG1-CH2 3.56Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.07Å; V230-W243 HydrophobicContact CG2-CD2 3.78Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.08Å; V230-W243 PolarHBondContact N-O 2.84Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.37Å
244A98.4Very high96.6Very high0 Ų044.6 Ų44.60%029%0.293CS..EExtended strand (participates in β ladder)trans-129.5134.6173.300000108.4R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.17Å; C202-A244 PolarHBondContact N-O 3.43Å; C202-A244 PolarHBondContact O-N 3.22Å; L214-A244 HydrophobicContact CB-CB 3.99Å; L214-A244 HydrophobicContact CD2-CB 4.32Å; W216-A244 PolarHBondContact NE1-O 2.81Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; E228-A244 CarbonylContact O-C 3.56Å; E228-A244 WeakPolarHBondContact O-CA 3.32Å; L229-A244 HydrophobicContact CD1-CB 3.59Å
245S97.9Very high96.6Very high3 Ų344.9 Ų44.92%0.02128%0.282CS..EExtended strand (participates in β ladder)trans-131.1150.7174.954.20000114.2L200 T227 E228 W243L200-S245 CarbonylContact O-C 3.48Å; L200-S245 WeakPolarHBondContact O-CA 3.23Å; L200-S245 WeakPolarHBondContact O-CB 3.43Å; T227-S245 CarbonylContact C-O 3.57Å; T227-S245 WeakPolarHBondContact CA-O 3.43Å; E228-S245 PolarHBondContact N-O 3.35Å; E228-S245 PolarHBondContact O-N 3.39Å; E228-S245 PolarHBondContact OE2-OG 2.63Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.37Å
246V97.9Very high96.7Very high4 Ų443 Ų432%0.02427%0.265CS..EExtended strand (participates in β ladder)trans-129.8145.5174.7-72.70000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.13Å; L200-V246 HydrophobicContact CB-CG2 4.27Å; L200-V246 PolarHBondContact N-O 3.11Å; L200-V246 PolarHBondContact O-N 2.9Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.47Å; W216-V246 HydrophobicContact CD2-CG1 4.28Å; W216-V246 HydrophobicContact CD2-CG2 3.62Å; W216-V246 HydrophobicContact CE3-CG2 3.94Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CH2-CG2 4.47Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.36Å; Q223-V246 HydrophobicContact CB-CG1 4.38Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.38Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.75Å; V246-Y256 HydrophobicContact CG2-CD1 4.09Å
247V97.7Very high96.8Very high79 Ų7939.7 Ų39.748%0.47923%0.23SC..EExtended strand (participates in β ladder)trans-86.7127.6168.1-178.70000107.8E197 A198E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å
248V97.1Very high97.1Very high0 Ų034.6 Ų34.60%020%0.202CC..EExtended strand (participates in β ladder)trans-125.9144.8-175.5-52.10000110.5E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.45Å; A198-V248 HydrophobicContact CB-CG2 4.44Å; A198-V248 PolarHBondContact N-O 2.8Å; A198-V248 WeakPolarHBondContact O-CG2 3.5Å; A198-V248 PolarHBondContact O-N 3.38Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.17Å; L200-V248 HydrophobicContact CG-CG2 3.82Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.75Å; V248-E253 HydrophobicContact CG2-CG 4.02Å; V248-Y256 HydrophobicContact CB-CD2 3.99Å; V248-Y256 HydrophobicContact CB-CE2 3.63Å; V248-Y256 HydrophobicContact CG1-CD1 3.81Å; V248-Y256 HydrophobicContact CG1-CD2 3.56Å; V248-Y256 HydrophobicContact CG1-CE1 3.74Å; V248-Y256 HydrophobicContact CG1-CE2 3.49Å; V248-Y256 VanDerWaalsContact CG1-CE2 3.49Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å
249P96.9Very high97.3Very high43 Ų4334.2 Ų34.228%0.27919%0.189SC..EExtended strand (participates in β ladder)trans-64.1138.9170.9-20.432.4000111.2H196 G251 Q252H196-P249 CarbonylContact O-C 3.56Å; H196-P249 WeakPolarHBondContact O-CA 3.25Å; P249-G251 PolarHBondContact O-N 3.33Å; P249-Q252 HydrophobicContact CB-CB 4.41Å; P249-Q252 HydrophobicContact CB-CG 4.17Å; P249-Q252 WeakPolarHBondContact O-CB 3.4Å; P249-Q252 PolarHBondContact O-N 2.87Å
250S94.1Very high97.4Very high57 Ų5733.6 Ų33.640%0.39919%0.186SC..THydrogen-bonded Turntrans-56.4132.1176.4-60.10000111.3H196 E197 Q252 E253H196-S250 PolarHBondContact O-N 3.11Å; H196-S250 PolarHBondContact O-OG 3.35Å; E197-S250 PolarHBondContact N-OG 2.84Å; S250-Q252 VanDerWaalsContact C-N 3.33Å; S250-E253 WeakPolarHBondContact CA-OE1 3.46Å
251G93.9Very high97.4Very high69 Ų6937.2 Ų37.271%0.71120%0.203SC*.THydrogen-bonded Turntrans84.9-1.5-176.500000114.8P249 E253P249-G251 PolarHBondContact O-N 3.33Å; G251-E253 WeakPolarHBondContact CA-OE2 3.25Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.14Å; G251-E253 PolarHBondContact N-OE2 2.92Å
252Q96.3Very high97.4Very high55 Ų5535.9 Ų35.926%0.25720%0.196SC..  trans-106.17.5175.2-61.3-169.136.800113.5P249 S250 Q254 R255 Y256P249-Q252 HydrophobicContact CB-CB 4.41Å; P249-Q252 HydrophobicContact CB-CG 4.17Å; P249-Q252 WeakPolarHBondContact O-CB 3.4Å; P249-Q252 PolarHBondContact O-N 2.87Å; S250-Q252 VanDerWaalsContact C-N 3.33Å; Q252-Q254 PolarHBondContact O-N 3.35Å; Q252-Q254 VanDerWaalsContact O-N 3.16Å; Q252-R255 WeakPolarHBondContact O-CB 3.49Å; Q252-R255 PolarHBondContact O-N 3.34Å; Q252-Y256 HydrophobicContact CB-CE2 4.39Å; Q252-Y256 VanDerWaalsContact O-CD2 3.29Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.36Å
253E95.8Very high97.3Very high21 Ų2141.7 Ų41.710%0.09822%0.224CC..G310 helixtrans-57-37.2-172.9-58.680.5-176.600112L200 V248 S250 G251 R255 Y256 W273L200-E253 HydrophobicContact CD1-CB 4.13Å; L200-E253 HydrophobicContact CD1-CG 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.28Å; V248-E253 HydrophobicContact CG2-CG 4.02Å; S250-E253 WeakPolarHBondContact CA-OE1 3.46Å; G251-E253 WeakPolarHBondContact CA-OE2 3.25Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.14Å; G251-E253 PolarHBondContact N-OE2 2.92Å; E253-R255 PolarHBondContact O-N 3Å; E253-Y256 PolarHBondContact O-N 2.84Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.52Å; E253-W273 HydrophobicContact CB-CZ3 4.06Å; E253-W273 HydrophobicContact CG-CE3 3.65Å; E253-W273 HydrophobicContact CG-CZ3 3.8Å
254Q96.1Very high97.2Very high109 Ų10941.6 Ų41.651%0.50923%0.231SC..G310 helixtrans-67.7-16.5-179.7-64.9-58-4500114.5Q252 W273Q252-Q254 PolarHBondContact O-N 3.35Å; Q252-Q254 VanDerWaalsContact O-N 3.16Å; Q254-W273 PolarHBondContact NE2-O 3.3Å
255R97.4Very high97.1Very high100 Ų10042.9 Ų42.938%0.37724%0.237SC..G310 helixtrans-76.9-16.3174.2-64.5175.366.8-179.75.9112.1R218 D219 Q252 E253R218-R255 WeakPolarHBondContact CA-O 3.39Å; R218-R255 HydrophobicContact CG-CB 4.48Å; D219-R255 PolarHBondContact N-O 3.11Å; D219-R255 WeakPolarHBondContact OD1-CB 3.49Å; D219-R255 WeakPolarHBondContact OD1-CG 3.41Å; D219-R255 IonicContact OD1-NE 3.11Å; D219-R255 PolarHBondContact OD1-NE 2.77Å; D219-R255 VanDerWaalsContact OD1-NE 3.11Å; D219-R255 IonicContact OD2-CZ 3.09Å; D219-R255 IonicContact OD2-NE 2.85Å; D219-R255 PolarHBondContact OD2-NE 3.07Å; D219-R255 IonicContact OD2-NH2 2.6Å; D219-R255 PolarHBondContact OD2-NH2 2.67Å; Q252-R255 WeakPolarHBondContact O-CB 3.49Å; Q252-R255 PolarHBondContact O-N 3.34Å; E253-R255 PolarHBondContact O-N 3Å
256Y98Very high97.1Very high8 Ų849.1 Ų49.13%0.03128%0.278CS..EExtended strand (participates in β ladder)trans-98.7132.9-176.9-66.1-97000111.2Q217 R218 Q223 V246 V248 Q252 E253Q217-Y256 CarbonylContact O-C 3.51Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.47Å; R218-Y256 HydrophobicContact CB-CD1 3.99Å; R218-Y256 HydrophobicContact CB-CE1 3.76Å; R218-Y256 WeakPolarHBondContact CD-OH 3.34Å; R218-Y256 HydrophobicContact CG-CD1 4.33Å; R218-Y256 HydrophobicContact CG-CE1 3.89Å; R218-Y256 HydrophobicContact CG-CE2 4.24Å; Q223-Y256 HydrophobicContact CG-CE1 4.47Å; V246-Y256 HydrophobicContact CG2-CD1 4.09Å; V248-Y256 HydrophobicContact CB-CD2 3.99Å; V248-Y256 HydrophobicContact CB-CE2 3.63Å; V248-Y256 HydrophobicContact CG1-CD1 3.81Å; V248-Y256 HydrophobicContact CG1-CD2 3.56Å; V248-Y256 HydrophobicContact CG1-CE1 3.74Å; V248-Y256 HydrophobicContact CG1-CE2 3.49Å; V248-Y256 VanDerWaalsContact CG1-CE2 3.49Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å; Q252-Y256 HydrophobicContact CB-CE2 4.39Å; Q252-Y256 VanDerWaalsContact O-CD2 3.29Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.36Å; E253-Y256 PolarHBondContact O-N 2.84Å
257T98.1Very high97Very high8 Ų856.1 Ų56.15%0.04931%0.308CS..EExtended strand (participates in β ladder)trans-124.4133.3174.642.90000110.7W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.43Å; W216-T257 VanDerWaalsContact CE3-C 3.41Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; Q217-T257 PolarHBondContact N-O 3.21Å; Q217-T257 PolarHBondContact O-N 3.13Å; T257-H259 WeakPolarHBondContact CB-NE2 3.4Å; T257-H259 PolarHBondContact OG1-NE2 3.24Å; T257-T270 HydrophobicContact CG2-CG2 3.82Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.25Å; T257-R272 HydrophobicContact CG2-CG 3.51Å
258C98.4Very high97Very high0 Ų056 Ų560%031%0.308CS..EExtended strand (participates in β ladder)trans-91.4129.9166.7175.30000109.7C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.41Å; C202-C258 WeakPolarHBondContact SG-CB 3.17Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.82Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.22Å; W216-C258 HydrophobicContact CD2-CB 4.22Å; W216-C258 HydrophobicContact CE3-CB 4.19Å; W216-C258 HydrophobicContact CH2-CB 4.1Å; W216-C258 HydrophobicContact CZ2-CB 4.09Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å; C258-T270 CarbonylContact O-C 3.52Å; C258-T270 WeakPolarHBondContact O-CA 3.43Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 2.97Å; C258-L271 PolarHBondContact O-N 3.16Å
259H98.3Very high97Very high33 Ų3358.3 Ų58.315%0.15332%0.321CS..EExtended strand (participates in β ladder)trans-109.1129.9176.2-63.5-104.7000109.6L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.33Å; T215-H259 PolarHBondContact N-O 3.33Å; T215-H259 PolarHBondContact O-N 3.27Å; Q217-H259 PolarHBondContact OE1-NE2 3.16Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.16Å; T257-H259 WeakPolarHBondContact CB-NE2 3.4Å; T257-H259 PolarHBondContact OG1-NE2 3.24Å; H259-L269 WeakPolarHBondContact CA-O 3.47Å; H259-T270 PolarHBondContact ND1-OG1 3.01Å
260V98.6Very high97.1Very high0 Ų060.2 Ų60.20%033%0.332CS..EExtended strand (participates in β ladder)trans-123.4123.1-178.4-172.50000109.5P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.98Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.1Å; T186-V260 HydrophobicContact CG2-CG2 4.02Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; T213-V260 WeakPolarHBondContact O-CA 3.34Å; L214-V260 HydrophobicContact CD1-CG1 4.28Å; L214-V260 HydrophobicContact CG-CG2 4.42Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; V260-P268 WeakPolarHBondContact O-CA 3.36Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.19Å; V260-L269 PolarHBondContact O-N 2.82Å; V260-L271 HydrophobicContact CG2-CD1 4.04Å
261Q98.5Very high97.2Very high103 Ų10359.4 Ų59.448%0.48132%0.322SS..EExtended strand (participates in β ladder)trans-119.2132.1173.8-54.5-179-0.900109.5I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.26Å; I212-Q261 WeakPolarHBondContact CG1-O 3.41Å; T213-Q261 PolarHBondContact N-O 3.28Å; T213-Q261 PolarHBondContact O-N 3.36Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.12Å
262H98.4Very high97.2Very high16 Ų1663.5 Ų63.57%0.07432%0.317CS..  trans-157.1145.9179.6-176.6-98.5000108.3D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.9Å; P184-H262 HydrophobicContact CG-CB 3.98Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.73Å; Y208-H262 PolarHBondContact O-CE1 2.83Å; P209-H262 PolarHBondContact O-NE2 3.47Å; E211-H262 PolarHBondContact O-CD2 3.36Å; E211-H262 VanDerWaalsContact O-CD2 3.28Å; I212-H262 HydrophobicContact CD1-CB 4.39Å; I212-H262 HydrophobicContact CG1-CB 4.12Å; H262-G264 PolarHBondContact ND1-N 3.37Å; H262-G264 PolarHBondContact O-N 3.21Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.48Å; H262-L265 PolarHBondContact O-N 3.08Å
263E96.4Very high96.9Very high144 Ų14467.8 Ų67.867%0.67333%0.33SS*.THydrogen-bonded Turntrans-58.4-32.8-178.5-175.9173.9177.300112.7T181 L265T181-E263 HydrophobicContact CG2-CB 4.09Å; T181-E263 HydrophobicContact CG2-CG 4.24Å; E263-L265 PolarHBondContact O-N 3Å
264G96Very high96.9Very high22 Ų2270.1 Ų70.123%0.22734%0.342CS..THydrogen-bonded Turntrans-72.3-7.1177.300000114.7A183 H262A183-G264 WeakPolarHBondContact CB-O 3.49Å; H262-G264 PolarHBondContact ND1-N 3.37Å; H262-G264 PolarHBondContact O-N 3.21Å
265L97.8Very high97Very high26 Ų2668.1 Ų68.114%0.13633%0.333CS..  trans-95.3126.2176.7-66.9170.3000110A183 P184 V260 H262 E263 K267 L269A183-L265 HydrophobicContact CB-CD2 4.02Å; P184-L265 HydrophobicContact CG-CD1 3.88Å; P184-L265 HydrophobicContact CG-CD2 4.43Å; P184-L265 HydrophobicContact CG-CG 4.2Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.48Å; H262-L265 PolarHBondContact O-N 3.08Å; E263-L265 PolarHBondContact O-N 3Å; L265-K267 WeakPolarHBondContact CB-O 3.45Å; L265-K267 PolarHBondContact O-N 3.37Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.91Å; L265-L269 HydrophobicContact CD2-CD1 3.73Å; L265-L269 HydrophobicContact CD2-CD2 4.46Å; L265-L269 HydrophobicContact CD2-CG 3.95Å
266P96.6Very high97Very high134 Ų13466.3 Ų66.387%0.8733%0.331SS*.SBendtrans-65.7-21.3177.227.2-34.9000112.7
267K96.9Very high96.9Very high152 Ų15269.7 Ų69.766%0.66135%0.348SS*.SBendtrans-151.8151.4172.562.1-176.2-174.3-179.10109.4L265L265-K267 WeakPolarHBondContact CB-O 3.45Å; L265-K267 PolarHBondContact O-N 3.37Å
268P97.5Very high96.8Very high75 Ų7573.6 Ų73.649%0.48737%0.367SS..  trans-52.2142.4173-27.636.1000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.36Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.12Å
269L97.9Very high96.7Very high50 Ų5078.5 Ų78.526%0.26239%0.391SS..EExtended strand (participates in β ladder)trans-91.5147.5173.5-62.2178.8000110.2T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.26Å; H259-L269 WeakPolarHBondContact CA-O 3.47Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.19Å; V260-L269 PolarHBondContact O-N 2.82Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.91Å; L265-L269 HydrophobicContact CD2-CD1 3.73Å; L265-L269 HydrophobicContact CD2-CD2 4.46Å; L265-L269 HydrophobicContact CD2-CG 3.95Å
270T97.9Very high96.6Very high83 Ų8381.7 Ų81.751%0.50941%0.408SS..EExtended strand (participates in β ladder)trans-127.5121.1171-56.40000107.7T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.82Å; C258-T270 CarbonylContact O-C 3.52Å; C258-T270 WeakPolarHBondContact O-CA 3.43Å; H259-T270 PolarHBondContact ND1-OG1 3.01Å
271L96.4Very high96.5Very high39 Ų3988 Ų8820%0.20444%0.44CS..EExtended strand (participates in β ladder)trans-117.5143.3-174-58.7158.8000109.1T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.22Å; M188-L271 HydrophobicContact CG-CB 4.28Å; M188-L271 HydrophobicContact SD-CB 3.66Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.25Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 2.97Å; C258-L271 PolarHBondContact O-N 3.16Å; V260-L271 HydrophobicContact CG2-CD1 4.04Å
272R94.4Very high96.3Very high156 Ų15686.8 Ų86.859%0.58944%0.436SS*.  trans-130.1157.2169.9-68.8-173.3177.8149.92.8108.4T257T257-R272 HydrophobicContact CG2-CG 3.51Å
273W89.4Confident96.1Very high144 Ų14493.2 Ų93.255%0.54547%0.469SS..  trans-71.10173.3-178.253.7000110.6M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CE-CB 3.6Å; H190-W273 HydrophobicContact CB-CD2 4.24Å; H190-W273 HydrophobicContact CB-CG 4.37Å; H190-W273 HydrophobicContact CB-CZ2 4.04Å; H190-W273 AromaticContact CD2-CE2 3.99Å; H190-W273 AromaticContact CD2-CZ2 3.92Å; H190-W273 AromaticContact CG-CE2 3.8Å; H190-W273 AromaticContact CG-CZ2 3.77Å; L200-W273 HydrophobicContact CD2-CB 4.12Å; L200-W273 HydrophobicContact CD2-CG 4.17Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.52Å; E253-W273 HydrophobicContact CB-CZ3 4.06Å; E253-W273 HydrophobicContact CG-CE3 3.65Å; E253-W273 HydrophobicContact CG-CZ3 3.8Å; Q254-W273 PolarHBondContact NE2-O 3.3Å

Retrieved 273 of 273 residues in 146 ms (Link to these results)

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