A0A068J6T1_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068J6T1, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S95.8Very high98.5Very high101 Ų10137.5 Ų37.571%0.70621%0.207SC*.  0160.2038.80000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 WeakPolarHBondContact CB-O 3.18Å
2H98.6Very high98.5Very high41 Ų4135.8 Ų35.819%0.1920%0.199CC..EExtended strand (participates in β ladder)trans-138.6159.9-179.1-65.8-75.9000110.8D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.39Å; H2-D28 IonicContact CE1-OD2 2.7Å; H2-D28 IonicContact CG-OD2 3.51Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.55Å; H2-D28 PolarHBondContact ND1-OD2 2.64Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.23Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 2.74Å; H2-V102 PolarHBondContact O-N 3.28Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.3Å
3S98.7Very high98.4Very high25 Ų2538.8 Ų38.818%0.17521%0.206CC..EExtended strand (participates in β ladder)trans-135.1148.5177.5650000111.4V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.55Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.4Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 3.47Å; S3-C100 WeakPolarHBondContact CA-O 3.44Å; S3-D101 WeakPolarHBondContact CB-OD1 3.13Å
4M98.8Very high98Very high1 Ų140.2 Ų40.21%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-121.6126.1165.3-175.9171.463.900108.4Y6 Y26 V27 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.34Å; M4-Y6 HydrophobicContact CG-CE2 4.3Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.44Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.38Å; M4-C100 PolarHBondContact N-O 2.98Å; M4-C100 PolarHBondContact O-N 3.28Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.39Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.47Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.01Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.45Å; M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å
5R98.8Very high97.8Very high50 Ų5043.5 Ų43.519%0.18927%0.265CS..EExtended strand (participates in β ladder)trans-132.6138.1-177.3-58.4-62.3-17880.87.1111.3F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.87Å; R5-F7 HydrophobicContact CG-CZ 4.49Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.34Å; R5-Y26 PolarHBondContact N-O 3.03Å; R5-Y26 PolarHBondContact O-N 2.86Å; R5-M97 PolarHBondContact NH1-SD 2.99Å; R5-Y98 WeakPolarHBondContact CA-O 3.43Å; R5-D101 IonicContact CZ-OD1 3.27Å; R5-D101 IonicContact NE-OD1 3.51Å; R5-D101 PolarHBondContact NE-OD1 2.9Å; R5-D101 VanDerWaalsContact NH2-CG 3.34Å; R5-D101 IonicContact NH2-OD1 2.9Å; R5-D101 PolarHBondContact NH2-OD1 3.31Å; R5-D101 IonicContact NH2-OD2 3.27Å; R5-D101 PolarHBondContact NH2-OD2 3.05Å; R5-D101 VanDerWaalsContact NH2-OD2 3.13Å; R5-H112 PolarHBondContact NH2-NE2 3.06Å; R5-H112 VanDerWaalsContact NH2-NE2 3.12Å
6Y98.8Very high97.6Very high10 Ų1053.7 Ų53.74%0.03930%0.297CS..EExtended strand (participates in β ladder)trans-111.5132.2167.9-72.4-83.5000109.7M4 V24 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.34Å; M4-Y6 HydrophobicContact CG-CE2 4.3Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 3.87Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 AromaticContact CD2-CE2 3.81Å; Y6-Y98 HydrophobicContact CD2-CE2 3.81Å; Y6-Y98 AromaticContact CD2-CZ 3.91Å; Y6-Y98 HydrophobicContact CG-CE1 4.4Å; Y6-Y98 HydrophobicContact CG-CE2 4.24Å; Y6-Y98 AromaticContact CG-CZ 3.86Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 3.48Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å
7F98.9Very high97.4Very high83 Ų8353.8 Ų53.836%0.36431%0.314SS..EExtended strand (participates in β ladder)trans-116119.6178-58.6-92.8000108.8R5 T23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.87Å; R5-F7 HydrophobicContact CG-CZ 4.49Å; F7-T23 VanDerWaalsContact O-CA 3.3Å; F7-T23 WeakPolarHBondContact O-CA 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.9Å; F7-V24 HydrophobicContact CD2-CG2 4.35Å; F7-V24 PolarHBondContact N-O 2.86Å; F7-V24 PolarHBondContact O-N 2.85Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 AromaticContact CE2-CD2 3.99Å; F7-Y26 HydrophobicContact CE2-CD2 3.99Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; F7-S96 WeakPolarHBondContact CA-O 3.26Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.76Å; F7-M97 HydrophobicContact CE1-CB 4.15Å; F7-M97 HydrophobicContact CE1-CG 3.45Å; F7-M97 VanDerWaalsContact CE1-CG 3.45Å; F7-M97 HydrophobicContact CZ-CG 4.08Å
8H98.8Very high97.4Very high6 Ų655.4 Ų55.43%0.02832%0.318CS..EExtended strand (participates in β ladder)trans-109141.4177.2-60.6175.5000109.4F21 I22 T23 Y73 Q95 S96 Y98H8-F21 HydrophobicContact CB-CE2 3.91Å; H8-F21 HydrophobicContact CB-CZ 4.13Å; H8-F21 AromaticContact CG-CZ 3.89Å; H8-F21 AromaticContact ND1-CZ 3.95Å; H8-I22 WeakPolarHBondContact CA-O 3.26Å; H8-T23 WeakPolarHBondContact CD2-CB 3.49Å; H8-T23 PolarHBondContact CD2-OG1 3.06Å; H8-T23 PolarHBondContact NE2-OG1 3.13Å; H8-Y73 HydrophobicContact CB-CE1 3.99Å; H8-Y73 AromaticContact ND1-CE2 3.96Å; H8-Y73 AromaticContact ND1-CZ 3.78Å; H8-Y73 PolarHBondContact ND1-OH 3.33Å; H8-Q95 VanDerWaalsContact O-CA 3.26Å; H8-Q95 WeakPolarHBondContact O-CA 3.39Å; H8-S96 WeakPolarHBondContact CB-OG 3.48Å; H8-S96 PolarHBondContact N-O 3.15Å; H8-S96 PolarHBondContact O-N 3.47Å; H8-Y98 AromaticContact CE1-CE1 3.46Å; H8-Y98 VanDerWaalsContact CE1-CE1 3.46Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.09Å; H8-Y98 AromaticContact NE2-CE1 3.72Å
9T98.9Very high97.4Very high44 Ų4453.4 Ų53.427%0.2731%0.307SS..EExtended strand (participates in β ladder)trans-139.1123.3173.2-60.20000108.7V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.91Å; T9-F21 WeakPolarHBondContact O-CA 3.27Å; T9-I22 PolarHBondContact N-O 2.86Å; T9-I22 PolarHBondContact O-N 3.48Å; T9-T93 HydrophobicContact CG2-CG2 4.21Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å
10S98.8Very high97.5Very high0 Ų055.2 Ų55.20%031%0.308CS..EExtended strand (participates in β ladder)trans-118.3128.3170.6-165.20000110.3R20 L77 T93 L94S10-R20 CarbonylContact C-O 3.53Å; S10-R20 WeakPolarHBondContact CA-O 3.33Å; S10-R20 PolarHBondContact OG-O 3.15Å; S10-L77 WeakPolarHBondContact OG-CD1 3.34Å; S10-T93 CarbonylContact O-C 3.55Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; S10-L94 PolarHBondContact N-O 2.75Å; S10-L94 PolarHBondContact O-N 3.13Å
11V98.7Very high97.5Very high52 Ų5252.6 Ų52.632%0.31529%0.293SS..EExtended strand (participates in β ladder)trans-123116.1-177.7-173.70000108.9T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.91Å; V11-P19 CarbonylContact O-C 3.54Å; V11-P19 WeakPolarHBondContact O-CA 3.24Å; V11-R20 PolarHBondContact N-O 2.6Å; V11-R20 PolarHBondContact O-N 3.33Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; V11-T93 HydrophobicContact CG2-CG2 4.26Å
12S98.3Very high97.7Very high16 Ų1650 Ų5011%0.11227%0.271CS..  trans-70.4149.2172.2720000110.4S91 H92S12-S91 PolarHBondContact O-OG 2.74Å; S12-H92 PolarHBondContact N-O 3.26Å; S12-H92 PolarHBondContact OG-N 3.33Å; S12-H92 PolarHBondContact OG-O 3.28Å
13R96.9Very high97.7Very high76 Ų7648 Ų4829%0.28726%0.262SS..  trans-143.870.5-178.551.2174.7175.7-162.4-7.6110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.29Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.33Å; R13-R16 HydrophobicContact CG-CB 4.24Å; R13-R16 PolarHBondContact NE-O 3.04Å; R13-R16 PolarHBondContact O-N 2.99Å; R13-E18 PolarHBondContact NE-O 2.91Å; R13-E18 PolarHBondContact NH2-O 3.37Å; R13-E18 VanDerWaalsContact NH2-O 3.16Å; R13-D38 IonicContact CZ-OD1 3.83Å; R13-D38 IonicContact CZ-OD2 3.58Å; R13-D38 IonicContact NH1-OD1 3.73Å; R13-D38 IonicContact NH1-OD2 3.92Å; R13-D38 PolarHBondContact NH1-OD2 3.03Å; R13-D38 IonicContact NH2-OD1 3.7Å; R13-D38 PolarHBondContact NH2-OD1 3.32Å; R13-D38 IonicContact NH2-OD2 3.96Å; R13-D38 PolarHBondContact NH2-OD2 2.86Å
14P94.1Very high97.7Very high58 Ų5848.4 Ų48.438%0.37726%0.263SS..THydrogen-bonded Turntrans-49.2131.6-176.7-26.735.1000112.2R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.27Å; P14-R16 PolarHBondContact O-N 2.87Å; P14-E88 WeakPolarHBondContact CB-O 3.19Å; P14-E88 WeakPolarHBondContact CG-O 3.33Å; P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.38Å
15G94.1Very high97.7Very high89 Ų8948.3 Ų48.392%0.91826%0.263SS*.THydrogen-bonded Turntrans77.5-0.6-176.600000115.9R13R13-G15 PolarHBondContact O-N 3.29Å
16R95.4Very high97.7Very high207 Ų20749.4 Ų49.478%0.78127%0.267SS*.SBendtrans-12525.8178.1-56.8-173.5-172.61742.9113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.33Å; R13-R16 HydrophobicContact CG-CB 4.24Å; R13-R16 PolarHBondContact NE-O 3.04Å; R13-R16 PolarHBondContact O-N 2.99Å; P14-R16 VanDerWaalsContact C-N 3.27Å; P14-R16 PolarHBondContact O-N 2.87Å
17G93.9Very high97.7Very high56 Ų5648.9 Ų48.958%0.57727%0.266SS*.SBendtrans95.5-165.8-179.900000113.8
18E96.9Very high97.7Very high83 Ų8346.4 Ų46.439%0.38826%0.256SS..SBendtrans-71.2158.9-178.5-69.5-64.6158.100112.4R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 2.91Å; R13-E18 PolarHBondContact NH2-O 3.37Å; R13-E18 VanDerWaalsContact NH2-O 3.16Å; E18-R20 PolarHBondContact O-N 2.92Å; E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.48Å; E18-R74 IonicContact OE2-CZ 3.54Å; E18-R74 IonicContact OE2-NE 3.57Å; E18-R74 PolarHBondContact OE2-NE 2.75Å; E18-R74 IonicContact OE2-NH1 3.43Å; E18-R74 IonicContact OE2-NH2 2.8Å; E18-R78 IonicContact OE1-NH2 4Å; E18-R78 IonicContact OE2-NH2 2.75Å
19P97.9Very high97.6Very high16 Ų1649.2 Ų49.210%0.10427%0.271CS..PPolyproline II helixtrans-53132.9174.5-25.434.1000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.54Å; V11-P19 WeakPolarHBondContact O-CA 3.24Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.72Å; P19-L77 HydrophobicContact CG-CD1 3.9Å
20R98.6Very high97.6Very high90 Ų9047.8 Ų47.834%0.3426%0.263SS..EExtended strand (participates in β ladder)trans-76.5134.4172.8-176.8-178.9-175.1179.7-1.7108.5S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.53Å; S10-R20 WeakPolarHBondContact CA-O 3.33Å; S10-R20 PolarHBondContact OG-O 3.15Å; V11-R20 PolarHBondContact N-O 2.6Å; V11-R20 PolarHBondContact O-N 3.33Å; E18-R20 PolarHBondContact O-N 2.92Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; R20-D36 IonicContact CZ-OD1 3.04Å; R20-D36 IonicContact CZ-OD2 3.7Å; R20-D36 IonicContact NE-OD1 3.46Å; R20-D36 PolarHBondContact NE-OD1 3Å; R20-D36 IonicContact NE-OD2 3.97Å; R20-D36 IonicContact NH2-OD1 3.98Å; R20-D36 PolarHBondContact NH2-OD1 3.26Å; R20-D36 IonicContact NH2-OD2 3.44Å; R20-D36 PolarHBondContact NH2-OD2 3.28Å; R20-S37 WeakPolarHBondContact CA-OG 2.96Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.4Å; R20-D38 HydrophobicContact CG-CB 4.33Å; R20-D38 IonicContact NE-OD2 3.13Å
21F98.8Very high97.6Very high0 Ų050.2 Ų50.20%028%0.275CS..EExtended strand (participates in β ladder)trans-117128.1175.4178.6-98.8000110.2H8 T9 T23 F35 S37 N69 T70 Y73H8-F21 HydrophobicContact CB-CE2 3.91Å; H8-F21 HydrophobicContact CB-CZ 4.13Å; H8-F21 AromaticContact CG-CZ 3.89Å; H8-F21 AromaticContact ND1-CZ 3.95Å; T9-F21 WeakPolarHBondContact O-CA 3.27Å; F21-T23 HydrophobicContact CE1-CG2 3.67Å; F21-T23 HydrophobicContact CZ-CG2 4.21Å; F21-F35 AromaticContact CD1-CD1 3.99Å; F21-F35 HydrophobicContact CD1-CD1 3.99Å; F21-F35 AromaticContact CD1-CE1 3.99Å; F21-F35 HydrophobicContact CD1-CE1 3.99Å; F21-F35 HydrophobicContact CE1-CD1 4.3Å; F21-S37 PolarHBondContact N-OG 2.83Å; F21-S37 PolarHBondContact O-N 2.64Å; F21-S37 PolarHBondContact O-OG 2.86Å; F21-N69 HydrophobicContact CE1-CB 4.06Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; F21-T70 HydrophobicContact CB-CG2 3.91Å; F21-T70 VanDerWaalsContact CD1-OG1 3.26Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.41Å; F21-Y73 HydrophobicContact CD2-CD1 4.31Å; F21-Y73 HydrophobicContact CD2-CD2 4.35Å; F21-Y73 AromaticContact CD2-CG 3.99Å; F21-Y73 HydrophobicContact CD2-CG 3.99Å; F21-Y73 HydrophobicContact CE2-CD1 4.08Å; F21-Y73 AromaticContact CE2-CD2 3.79Å; F21-Y73 HydrophobicContact CE2-CD2 3.79Å; F21-Y73 HydrophobicContact CE2-CE1 4.32Å; F21-Y73 HydrophobicContact CE2-CE2 4.05Å; F21-Y73 AromaticContact CE2-CG 3.8Å; F21-Y73 HydrophobicContact CE2-CG 3.8Å
22I98.9Very high97.5Very high47 Ų4747.8 Ų47.824%0.24126%0.26CS..EExtended strand (participates in β ladder)trans-126134.2175.4-53.6176.5000107.8H8 T9 R20 F35H8-I22 WeakPolarHBondContact CA-O 3.26Å; T9-I22 PolarHBondContact N-O 2.86Å; T9-I22 PolarHBondContact O-N 3.48Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; I22-F35 WeakPolarHBondContact CA-O 3.46Å
23T98.8Very high97.5Very high0 Ų047 Ų470%026%0.255CS..EExtended strand (participates in β ladder)trans-129135.9168.9168.10000110F7 H8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.3Å; F7-T23 WeakPolarHBondContact O-CA 3.36Å; H8-T23 WeakPolarHBondContact CD2-CB 3.49Å; H8-T23 PolarHBondContact CD2-OG1 3.06Å; H8-T23 PolarHBondContact NE2-OG1 3.13Å; F21-T23 HydrophobicContact CE1-CG2 3.67Å; F21-T23 HydrophobicContact CZ-CG2 4.21Å; T23-R34 CarbonylContact O-C 3.53Å; T23-R34 WeakPolarHBondContact O-CA 3.47Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CD1 4.26Å; T23-F35 HydrophobicContact CG2-CG 4.26Å; T23-F35 PolarHBondContact N-O 2.89Å; T23-F35 PolarHBondContact O-N 3.12Å; T23-K44 PolarHBondContact OG1-NZ 3.29Å
24V98.9Very high97.6Very high32 Ų3247.7 Ų47.719%0.19426%0.257CS..EExtended strand (participates in β ladder)trans-126.3141.4171.3-67.10000109.6Y6 F7 Y26 L31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.9Å; F7-V24 HydrophobicContact CD2-CG2 4.35Å; F7-V24 PolarHBondContact N-O 2.86Å; F7-V24 PolarHBondContact O-N 2.85Å; V24-Y26 HydrophobicContact CB-CE2 4.11Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; V24-L31 HydrophobicContact CB-CD1 3.78Å; V24-L31 HydrophobicContact CG1-CD1 4.07Å; V24-V33 VanDerWaalsContact CA-O 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.44Å; V24-R34 HydrophobicContact CG1-CB 4.26Å; V24-R34 HydrophobicContact CG1-CG 4.16Å
25G98.8Very high97.8Very high0 Ų045.1 Ų45.10%024%0.24CC..EExtended strand (participates in β ladder)trans-112.2143.7173.900000110.1R5 L32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.34Å; G25-L32 WeakPolarHBondContact O-CB 3.45Å; G25-L32 PolarHBondContact O-N 2.84Å; G25-V33 PolarHBondContact N-O 2.84Å; G25-V33 PolarHBondContact O-N 3.1Å
26Y98.8Very high98.1Very high72 Ų7241.7 Ų41.728%0.28220%0.201SC..EExtended strand (participates in β ladder)trans-129.8145.3178.3-79.8-100.9000110.4M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.44Å; R5-Y26 PolarHBondContact N-O 3.03Å; R5-Y26 PolarHBondContact O-N 2.86Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 AromaticContact CE2-CD2 3.99Å; F7-Y26 HydrophobicContact CE2-CD2 3.99Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; V24-Y26 HydrophobicContact CB-CE2 4.11Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; Y26-T30 WeakPolarHBondContact CA-O 3.5Å; Y26-T30 VanDerWaalsContact CD1-C 3.45Å; Y26-L31 HydrophobicContact CD1-CB 4.33Å; Y26-L31 HydrophobicContact CD2-CD1 4.08Å; Y26-L31 HydrophobicContact CE1-CB 3.76Å; Y26-L31 HydrophobicContact CE1-CD1 4.32Å; Y26-L31 HydrophobicContact CE2-CB 4.48Å; Y26-L31 HydrophobicContact CE2-CD1 3.48Å; Y26-L31 VanDerWaalsContact CE2-CD1 3.48Å
27V98.8Very high98.2Very high0 Ų033 Ų330%017%0.172CC..EExtended strand (participates in β ladder)trans-112.9118.1156.8177.60000106.5S3 M4 D29 T30 L32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 3.15Å; V27-T30 PolarHBondContact N-O 2.81Å; V27-T30 WeakPolarHBondContact O-CB 3.38Å; V27-T30 PolarHBondContact O-N 2.88Å; V27-L32 HydrophobicContact CG2-CD2 4.19Å; V27-W50 HydrophobicContact CB-CH2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.25Å; V27-Y170 HydrophobicContact CG2-CD2 3.98Å; V27-Y170 HydrophobicContact CG2-CG 4.5Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; V27-L178 HydrophobicContact CB-CD1 4.31Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.09Å
28D98.4Very high98.4Very high31 Ų3133.6 Ų33.617%0.16616%0.162CC..THydrogen-bonded Turntrans47.9-125.4-166-51.5-41.1000110.6H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.39Å; H2-D28 IonicContact CE1-OD2 2.7Å; H2-D28 IonicContact CG-OD2 3.51Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.55Å; H2-D28 PolarHBondContact ND1-OD2 2.64Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 3.47Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D98.3Very high98.5Very high65 Ų6531.3 Ų31.335%0.34816%0.157SC..THydrogen-bonded Turntrans-91.811178.4-63-50.4000113.6V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.15Å; D29-Y208 HydrophobicContact CB-CE2 3.82Å; D29-P209 WeakPolarHBondContact OD2-CB 3.34Å; D29-A210 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 PolarHBondContact OD2-N 3.17Å; D29-F240 HydrophobicContact CB-CE2 3.82Å; D29-F240 HydrophobicContact CB-CZ 3.8Å
30T98.4Very high98.4Very high14 Ų1438.1 Ų38.19%0.08620%0.199CC..EExtended strand (participates in β ladder)trans-102117.6-178.3-59.20000111.5Y26 V27 D28 L32 W50 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.5Å; Y26-T30 VanDerWaalsContact CD1-C 3.45Å; V27-T30 PolarHBondContact N-O 2.81Å; V27-T30 WeakPolarHBondContact O-CB 3.38Å; V27-T30 PolarHBondContact O-N 2.88Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-L32 PolarHBondContact O-N 3.19Å; T30-W50 HydrophobicContact CG2-CZ2 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.41Å; T30-Y208 PolarHBondContact OG1-OH 2.92Å; T30-R238 PolarHBondContact OG1-NE 3.2Å
31L98.3Very high98.4Very high51 Ų5137.4 Ų37.427%0.26721%0.208SC..EExtended strand (participates in β ladder)trans-64.3121.1174.4179.368.2000110.2V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.78Å; V24-L31 HydrophobicContact CG1-CD1 4.07Å; Y26-L31 HydrophobicContact CD1-CB 4.33Å; Y26-L31 HydrophobicContact CD2-CD1 4.08Å; Y26-L31 HydrophobicContact CE1-CB 3.76Å; Y26-L31 HydrophobicContact CE1-CD1 4.32Å; Y26-L31 HydrophobicContact CE2-CB 4.48Å; Y26-L31 HydrophobicContact CE2-CD1 3.48Å; Y26-L31 VanDerWaalsContact CE2-CD1 3.48Å; L31-R47 HydrophobicContact CB-CB 4.48Å; L31-R47 HydrophobicContact CD2-CB 3.81Å; L31-R47 HydrophobicContact CD2-CG 3.77Å; L31-R47 HydrophobicContact CG-CB 3.7Å; L31-R47 HydrophobicContact CG-CG 4.02Å; L31-R47 CarbonylContact O-C 3.55Å
32L97Very high98.3Very high0 Ų039 Ų390%022%0.218CC..EExtended strand (participates in β ladder)trans-97.1-51.5-174.6160.956.1000112G25 V27 T30 R47 W50 I51 Y170G25-L32 WeakPolarHBondContact O-CB 3.45Å; G25-L32 PolarHBondContact O-N 2.84Å; V27-L32 HydrophobicContact CG2-CD2 4.19Å; T30-L32 PolarHBondContact O-N 3.19Å; L32-R47 PolarHBondContact O-N 3.23Å; L32-W50 HydrophobicContact CB-CH2 3.96Å; L32-W50 HydrophobicContact CB-CZ2 4.41Å; L32-W50 HydrophobicContact CD1-CE3 4.2Å; L32-W50 HydrophobicContact CD1-CH2 3.18Å; L32-W50 HydrophobicContact CD1-CZ2 4.02Å; L32-W50 HydrophobicContact CD1-CZ3 3.27Å; L32-W50 HydrophobicContact CD2-CH2 4.04Å; L32-W50 HydrophobicContact CD2-CZ3 4.39Å; L32-W50 HydrophobicContact CG-CH2 3.87Å; L32-W50 HydrophobicContact CG-CZ3 4.3Å; L32-I51 HydrophobicContact CD1-CB 3.41Å; L32-I51 VanDerWaalsContact CD1-CB 3.41Å; L32-I51 HydrophobicContact CD1-CD1 3.75Å; L32-I51 HydrophobicContact CD1-CG1 3.47Å; L32-I51 VanDerWaalsContact CD1-CG1 3.47Å; L32-I51 HydrophobicContact CD1-CG2 3.65Å; L32-Y170 HydrophobicContact CD2-CD2 3.82Å; L32-Y170 HydrophobicContact CD2-CE2 3.58Å
33V98.6Very high98.3Very high0 Ų043.3 Ų43.30%023%0.231CC..EExtended strand (participates in β ladder)trans-146.8154.9-171.9-77.90000111.6Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.87Å; V24-V33 VanDerWaalsContact CA-O 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.44Å; G25-V33 PolarHBondContact N-O 2.84Å; G25-V33 PolarHBondContact O-N 3.1Å; V33-K44 HydrophobicContact CB-CD 4.22Å; V33-K44 HydrophobicContact CB-CG 4.2Å; V33-K44 HydrophobicContact CG1-CG 4.31Å; V33-K44 HydrophobicContact CG2-CD 4.39Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.34Å; V33-I51 HydrophobicContact CG1-CG1 4.46Å; V33-W59 HydrophobicContact CG1-CH2 4.01Å; V33-W59 HydrophobicContact CG1-CZ3 3.82Å
34R98.6Very high98.3Very high90 Ų9043.8 Ų43.834%0.3423%0.233SC..EExtended strand (participates in β ladder)trans-136.4148.5172.7176.8172.9169.3178.4-3111.4T23 V24 D36 E45 R47T23-R34 CarbonylContact O-C 3.53Å; T23-R34 WeakPolarHBondContact O-CA 3.47Å; V24-R34 HydrophobicContact CG1-CB 4.26Å; V24-R34 HydrophobicContact CG1-CG 4.16Å; R34-D36 IonicContact CZ-OD2 3.16Å; R34-D36 IonicContact NH2-OD2 2.62Å; R34-D36 PolarHBondContact NH2-OD2 3.46Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 3.24Å; R34-R47 HydrophobicContact CB-CG 4.13Å
35F98.9Very high98.3Very high4 Ų445.6 Ų45.62%0.01824%0.24CC..EExtended strand (participates in β ladder)trans-137.2144.1162170.7-76.8000108.8F21 I22 T23 P42 R43 K44 S66 K67F21-F35 AromaticContact CD1-CD1 3.99Å; F21-F35 HydrophobicContact CD1-CD1 3.99Å; F21-F35 AromaticContact CD1-CE1 3.99Å; F21-F35 HydrophobicContact CD1-CE1 3.99Å; F21-F35 HydrophobicContact CE1-CD1 4.3Å; I22-F35 WeakPolarHBondContact CA-O 3.46Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CD1 4.26Å; T23-F35 HydrophobicContact CG2-CG 4.26Å; T23-F35 PolarHBondContact N-O 2.89Å; T23-F35 PolarHBondContact O-N 3.12Å; F35-P42 HydrophobicContact CE1-CB 4.44Å; F35-P42 HydrophobicContact CE2-CB 3.72Å; F35-P42 HydrophobicContact CZ-CB 3.61Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.43Å; F35-K44 HydrophobicContact CB-CD 4Å; F35-S66 VanDerWaalsContact CD2-CB 3.41Å; F35-S66 VanDerWaalsContact CG-CB 3.48Å; F35-K67 HydrophobicContact CE2-CG 4.14Å; F35-K67 HydrophobicContact CZ-CG 4.06Å
36D98.8Very high98.3Very high17 Ų1747.6 Ų47.69%0.09125%0.253CS..EExtended strand (participates in β ladder)trans-138.9119.7179.4-164.3-26.7000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.04Å; R20-D36 IonicContact CZ-OD2 3.7Å; R20-D36 IonicContact NE-OD1 3.46Å; R20-D36 PolarHBondContact NE-OD1 3Å; R20-D36 IonicContact NE-OD2 3.97Å; R20-D36 IonicContact NH2-OD1 3.98Å; R20-D36 PolarHBondContact NH2-OD1 3.26Å; R20-D36 IonicContact NH2-OD2 3.44Å; R20-D36 PolarHBondContact NH2-OD2 3.28Å; R34-D36 IonicContact CZ-OD2 3.16Å; R34-D36 IonicContact NH2-OD2 2.62Å; R34-D36 PolarHBondContact NH2-OD2 3.46Å; D36-D38 PolarHBondContact O-N 3.11Å; D36-D38 PolarHBondContact OD1-N 2.95Å; D36-A39 WeakPolarHBondContact O-CB 3.33Å; D36-A39 PolarHBondContact O-N 3.44Å
37S98.6Very high98.2Very high26 Ų2649.3 Ų49.318%0.18226%0.259CS..THydrogen-bonded Turntrans-65.9-20.3-178.268.70000113.5R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 2.96Å; F21-S37 PolarHBondContact N-OG 2.83Å; F21-S37 PolarHBondContact O-N 2.64Å; F21-S37 PolarHBondContact O-OG 2.86Å; S37-P42 WeakPolarHBondContact O-CG 3.26Å
38D98.2Very high98.2Very high67 Ų6749.6 Ų49.636%0.35826%0.261SS..THydrogen-bonded Turntrans-88.5-3.1179.9-78.68.3000113R13 R20 D36R13-D38 IonicContact CZ-OD1 3.83Å; R13-D38 IonicContact CZ-OD2 3.58Å; R13-D38 IonicContact NH1-OD1 3.73Å; R13-D38 IonicContact NH1-OD2 3.92Å; R13-D38 PolarHBondContact NH1-OD2 3.03Å; R13-D38 IonicContact NH2-OD1 3.7Å; R13-D38 PolarHBondContact NH2-OD1 3.32Å; R13-D38 IonicContact NH2-OD2 3.96Å; R13-D38 PolarHBondContact NH2-OD2 2.86Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.4Å; R20-D38 HydrophobicContact CG-CB 4.33Å; R20-D38 IonicContact NE-OD2 3.13Å; D36-D38 PolarHBondContact O-N 3.11Å; D36-D38 PolarHBondContact OD1-N 2.95Å
39A97.8Very high98.1Very high35 Ų3553.1 Ų53.129%0.28929%0.286SS..SBendtrans-63149.8173.200000110.8D36 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.33Å; D36-A39 PolarHBondContact O-N 3.44Å; A39-S41 PolarHBondContact O-N 3.25Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.38Å
40T97.3Very high98Very high159 Ų15951 Ų5198%0.97527%0.273SS*.SBendtrans-57.2-33.9178.4-50.10000112.6
41S97.3Very high98Very high75 Ų7550.3 Ų50.352%0.52427%0.269SS..SBendtrans-135.285.3174.3-173.80000108.9A39 R43A39-S41 PolarHBondContact O-N 3.25Å; S41-R43 PolarHBondContact O-N 2.92Å; S41-R43 VanDerWaalsContact O-N 3.1Å
42P97.9Very high97.9Very high33 Ų3353.9 Ų53.921%0.21428%0.284CS..  trans-62115-173.8-25.336000112F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.44Å; F35-P42 HydrophobicContact CE2-CB 3.72Å; F35-P42 HydrophobicContact CZ-CB 3.61Å; S37-P42 WeakPolarHBondContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.38Å; P42-K67 WeakPolarHBondContact O-CE 3.36Å
43R98.4Very high97.9Very high138 Ų13859.4 Ų59.452%0.52131%0.31SS..  trans-139.4157.9177.2-67.3-171.1176.1-136.7-0.6110.5F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.43Å; S41-R43 PolarHBondContact O-N 2.92Å; S41-R43 VanDerWaalsContact O-N 3.1Å; R43-E45 PolarHBondContact O-N 3.25Å; R43-T63 HydrophobicContact CB-CG2 4.38Å; R43-T63 HydrophobicContact CG-CG2 4.23Å
44K98.6Very high97.9Very high10 Ų1060 Ų604%0.04331%0.313CS..  trans-73.7121.3167.8-162.975.3155.2-177.60107T23 V33 F35 W59 E62 T63T23-K44 PolarHBondContact OG1-NZ 3.29Å; V33-K44 HydrophobicContact CB-CD 4.22Å; V33-K44 HydrophobicContact CB-CG 4.2Å; V33-K44 HydrophobicContact CG1-CG 4.31Å; V33-K44 HydrophobicContact CG2-CD 4.39Å; F35-K44 HydrophobicContact CB-CD 4Å; K44-W59 HydrophobicContact CB-CE3 4.3Å; K44-W59 HydrophobicContact CG-CE3 4.42Å; K44-W59 HydrophobicContact CG-CZ3 4.26Å; K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CD-CB 4.46Å; K44-E62 HydrophobicContact CG-CB 3.82Å; K44-T63 PolarHBondContact N-OG1 2.7Å
45E98.5Very high97.8Very high71 Ų7157.1 Ų57.133%0.33231%0.311SS..EExtended strand (participates in β ladder)trans-112.9139.7-174.1-65.7177.9174.800110.5V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.34Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 3.24Å; R43-E45 PolarHBondContact O-N 3.25Å; E45-R47 IonicContact OE2-CZ 2.71Å; E45-R47 IonicContact OE2-NH1 3.61Å; E45-R47 PolarHBondContact OE2-NH1 3.21Å; E45-R47 IonicContact OE2-NH2 3.61Å; E45-R47 PolarHBondContact OE2-NH2 2.79Å
46P98.4Very high97.8Very high42 Ų4260.9 Ų60.927%0.27334%0.336SS..EExtended strand (participates in β ladder)trans-66.5147.8172.728.6-34.1000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.71Å; P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.99Å; P46-W59 HydrophobicContact CB-CZ3 4.48Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å
47R98.2Very high97.7Very high107 Ų10766.8 Ų66.840%0.40436%0.363SS..  trans-132.71.2173.3-66.1-65.9-178.1-108.12.6113.5L31 L32 R34 E45L31-R47 HydrophobicContact CB-CB 4.48Å; L31-R47 HydrophobicContact CD2-CB 3.81Å; L31-R47 HydrophobicContact CD2-CG 3.77Å; L31-R47 HydrophobicContact CG-CB 3.7Å; L31-R47 HydrophobicContact CG-CG 4.02Å; L31-R47 CarbonylContact O-C 3.55Å; L32-R47 PolarHBondContact O-N 3.23Å; R34-R47 HydrophobicContact CB-CG 4.13Å; E45-R47 IonicContact OE2-CZ 2.71Å; E45-R47 IonicContact OE2-NH1 3.61Å; E45-R47 PolarHBondContact OE2-NH1 3.21Å; E45-R47 IonicContact OE2-NH2 3.61Å; E45-R47 PolarHBondContact OE2-NH2 2.79Å
48A97.1Very high97.7Very high6 Ų666.2 Ų66.25%0.0536%0.357CS..SBendtrans-135.6144.5172.300000110.5W50 I51A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.17Å; A48-W50 HydrophobicContact CB-CG 4.43Å; A48-W50 HydrophobicContact CB-CZ2 3.9Å; A48-W50 PolarHBondContact O-N 3.21Å; A48-I51 WeakPolarHBondContact O-CG2 3.35Å; A48-I51 PolarHBondContact O-N 3.08Å
49P97.2Very high97.7Very high106 Ų10664.9 Ų64.969%0.68835%0.347SS*.G310 helixtrans-59.8-37.6-176.9-26.334.9000114I51 E52P49-I51 PolarHBondContact O-N 3.24Å; P49-E52 WeakPolarHBondContact O-CB 3.07Å; P49-E52 PolarHBondContact O-N 3.39Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W96.9Very high97.8Very high20 Ų2067.6 Ų67.68%0.07636%0.356CS..G310 helixtrans-71.4-11.2-174.751.3-104.8000114.6V27 T30 L32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; T30-W50 HydrophobicContact CG2-CZ2 4.48Å; L32-W50 HydrophobicContact CB-CH2 3.96Å; L32-W50 HydrophobicContact CB-CZ2 4.41Å; L32-W50 HydrophobicContact CD1-CE3 4.2Å; L32-W50 HydrophobicContact CD1-CH2 3.18Å; L32-W50 HydrophobicContact CD1-CZ2 4.02Å; L32-W50 HydrophobicContact CD1-CZ3 3.27Å; L32-W50 HydrophobicContact CD2-CH2 4.04Å; L32-W50 HydrophobicContact CD2-CZ3 4.39Å; L32-W50 HydrophobicContact CG-CH2 3.87Å; L32-W50 HydrophobicContact CG-CZ3 4.3Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.17Å; A48-W50 HydrophobicContact CB-CG 4.43Å; A48-W50 HydrophobicContact CB-CZ2 3.9Å; A48-W50 PolarHBondContact O-N 3.21Å; W50-Q53 WeakPolarHBondContact O-CG 3.42Å; W50-Q53 PolarHBondContact O-NE2 2.88Å; W50-Q53 VanDerWaalsContact O-NE2 3.1Å; W50-Y170 HydrophobicContact CE3-CD1 4.38Å; W50-Y170 HydrophobicContact CH2-CG 4.21Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.32Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; W50-N173 HydrophobicContact CB-CB 4.46Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CH2-CD1 4.16Å; W50-L178 HydrophobicContact CZ2-CD1 3.74Å; W50-L178 HydrophobicContact CZ2-CD2 4.11Å; W50-L178 HydrophobicContact CZ2-CG 4.3Å
51I97.9Very high97.8Very high0 Ų065.2 Ų65.20%033%0.329CS..G310 helixtrans-91.4-19172.4-164.268.2000112.2L32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170L32-I51 HydrophobicContact CD1-CB 3.41Å; L32-I51 VanDerWaalsContact CD1-CB 3.41Å; L32-I51 HydrophobicContact CD1-CD1 3.75Å; L32-I51 HydrophobicContact CD1-CG1 3.47Å; L32-I51 VanDerWaalsContact CD1-CG1 3.47Å; L32-I51 HydrophobicContact CD1-CG2 3.65Å; V33-I51 HydrophobicContact CG1-CG1 4.46Å; P46-I51 HydrophobicContact CB-CG2 3.71Å; A48-I51 WeakPolarHBondContact O-CG2 3.35Å; A48-I51 PolarHBondContact O-N 3.08Å; P49-I51 PolarHBondContact O-N 3.24Å; I51-Q53 PolarHBondContact O-N 3.09Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.5Å; I51-E54 VanDerWaalsContact CD1-CG 3.5Å; I51-E54 HydrophobicContact CG1-CG 4.12Å; I51-E54 WeakPolarHBondContact O-CB 3.21Å; I51-E54 WeakPolarHBondContact O-CG 3.4Å; I51-E54 PolarHBondContact O-N 3.49Å; I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.47Å; I51-Y170 HydrophobicContact CD1-CD1 3.84Å; I51-Y170 HydrophobicContact CD1-CE1 3.22Å
52E96.8Very high97.9Very high125 Ų12562.7 Ų62.758%0.58431%0.309SS*.THydrogen-bonded Turntrans-63.1-22.5-177.2-64.4-179.6-17500113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.07Å; P49-E52 PolarHBondContact O-N 3.39Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.73Å
53Q96.4Very high97.9Very high116 Ų11661.6 Ų61.654%0.54230%0.302SS..THydrogen-bonded Turntrans-72.2-11.9175.466.3179.1-17.200114.3W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.42Å; W50-Q53 PolarHBondContact O-NE2 2.88Å; W50-Q53 VanDerWaalsContact O-NE2 3.1Å; I51-Q53 PolarHBondContact O-N 3.09Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 PolarHBondContact NE2-ND2 3.46Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å
54E97.9Very high97.9Very high14 Ų1460.3 Ų60.37%0.06530%0.302CS..SBendtrans-65.5139.3175.2-63.1-60.5163.800110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.5Å; I51-E54 VanDerWaalsContact CD1-CG 3.5Å; I51-E54 HydrophobicContact CG1-CG 4.12Å; I51-E54 WeakPolarHBondContact O-CB 3.21Å; I51-E54 WeakPolarHBondContact O-CG 3.4Å; I51-E54 PolarHBondContact O-N 3.49Å; E52-E54 PolarHBondContact O-N 2.73Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.13Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.21Å; E54-W59 PolarHBondContact O-NE1 3.36Å; E54-R169 IonicContact OE1-CZ 3.76Å; E54-R169 IonicContact OE1-NE 2.74Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 2.93Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 IonicContact OE2-CZ 3.69Å; E54-R169 IonicContact OE2-NE 2.75Å; E54-R169 PolarHBondContact OE2-NE 2.9Å; E54-R169 IonicContact OE2-NH2 3.84Å; E54-R169 PolarHBondContact OE2-NH2 3.22Å; E54-N173 PolarHBondContact OE1-ND2 3.4Å
55G97.5Very high97.9Very high29 Ų2963.1 Ų63.130%0.29932%0.317SS..  trans-68166.8-175.600000114E57 Y58 W59G55-E57 PolarHBondContact O-N 2.97Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.14Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.96Å
56P97.9Very high97.9Very high83 Ų8359.8 Ų59.854%0.53930%0.301SS..Hα-helixtrans-57.1-32.1179.724-33.2000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.46Å; P56-W59 PolarHBondContact O-N 2.86Å; P56-D60 WeakPolarHBondContact O-CB 3.4Å; P56-D60 PolarHBondContact O-N 2.68Å
57E98.1Very high97.9Very high141 Ų14162.1 Ų62.166%0.65931%0.307SS*.Hα-helixtrans-62.5-36.2178.5-5980.1-175.100112.3G55 R61G55-E57 PolarHBondContact O-N 2.97Å; E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.75Å
58Y98.1Very high97.9Very high14 Ų1460.4 Ų60.46%0.05531%0.309CS..Hα-helixtrans-63.4-52.6174.2172.9-92.4000110I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.13Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.21Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.14Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.46Å; Y58-D60 PolarHBondContact O-N 3.44Å; Y58-R61 PolarHBondContact O-N 2.82Å; Y58-E62 HydrophobicContact CD1-CG 4.24Å; Y58-E62 HydrophobicContact CD2-CG 4.13Å; Y58-E62 HydrophobicContact CE1-CG 3.89Å; Y58-E62 HydrophobicContact CE2-CG 3.78Å; Y58-E62 HydrophobicContact CG-CG 4.34Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 3.07Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.15Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.92Å; Y58-W166 HydrophobicContact CE2-CZ3 3.92Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.27Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.34Å; Y58-Y170 PolarHBondContact OH-OH 3.07Å
59W98.6Very high98Very high39 Ų3961.8 Ų61.815%0.14832%0.315CS..Hα-helixtrans-63.5-39.9-176.6-64.4113000113.1V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.01Å; V33-W59 HydrophobicContact CG1-CZ3 3.82Å; K44-W59 HydrophobicContact CB-CE3 4.3Å; K44-W59 HydrophobicContact CG-CE3 4.42Å; K44-W59 HydrophobicContact CG-CZ3 4.26Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.99Å; P46-W59 HydrophobicContact CB-CZ3 4.48Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.47Å; E54-W59 PolarHBondContact O-NE1 3.36Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.96Å; P56-W59 PolarHBondContact O-N 2.86Å; W59-T63 WeakPolarHBondContact O-CB 3.23Å; W59-T63 PolarHBondContact O-N 3.27Å; W59-T63 PolarHBondContact O-OG1 3.21Å
60D98.5Very high98Very high92 Ų9257.3 Ų57.349%0.49229%0.286SS..Hα-helixtrans-66.9-43.5176.9-75.8-19.7000111P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.4Å; P56-D60 PolarHBondContact O-N 2.68Å; Y58-D60 PolarHBondContact O-N 3.44Å; D60-T63 PolarHBondContact O-N 2.9Å; D60-Q64 WeakPolarHBondContact O-CB 3.13Å; D60-Q64 PolarHBondContact O-N 3.33Å
61R98.3Very high98.1Very high109 Ų10960.5 Ų60.541%0.41130%0.302SS..Hα-helixtrans-62.6-51.1176.5-171.7-174.272.3-177.31.6111.8E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.75Å; Y58-R61 PolarHBondContact O-N 2.82Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.07Å; R61-Q64 PolarHBondContact O-N 3.41Å; R61-Q64 VanDerWaalsContact O-N 3.12Å; R61-I65 HydrophobicContact CG-CD1 4.06Å; R61-I65 WeakPolarHBondContact O-CG1 3.33Å; R61-I65 PolarHBondContact O-N 2.78Å
62E98.4Very high98.1Very high22 Ų2263.5 Ų63.510%0.10332%0.32CS..Hα-helixtrans-66-33.1-179.1-64.8-49.712900112.2K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CD-CB 4.46Å; K44-E62 HydrophobicContact CG-CB 3.82Å; Y58-E62 HydrophobicContact CD1-CG 4.24Å; Y58-E62 HydrophobicContact CD2-CG 4.13Å; Y58-E62 HydrophobicContact CE1-CG 3.89Å; Y58-E62 HydrophobicContact CE2-CG 3.78Å; Y58-E62 HydrophobicContact CG-CG 4.34Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 3.07Å; E62-S66 WeakPolarHBondContact O-CB 3.21Å; E62-S66 PolarHBondContact O-N 3.05Å; E62-S66 PolarHBondContact O-OG 3.48Å
63T98.7Very high98.2Very high10 Ų1058 Ų586%0.06129%0.294CS..Hα-helixtrans-63.7-46.4171.2-670000110.9R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.38Å; R43-T63 HydrophobicContact CG-CG2 4.23Å; K44-T63 PolarHBondContact N-OG1 2.7Å; W59-T63 WeakPolarHBondContact O-CB 3.23Å; W59-T63 PolarHBondContact O-N 3.27Å; W59-T63 PolarHBondContact O-OG1 3.21Å; D60-T63 PolarHBondContact O-N 2.9Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.07Å; T63-S66 PolarHBondContact O-N 3.31Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.21Å; T63-K67 PolarHBondContact O-N 3.42Å
64Q98.6Very high98.3Very high110 Ų11054.5 Ų54.551%0.51428%0.276SS..Hα-helixtrans-65.4-41.4179.9-171.858.326.600111.6D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.13Å; D60-Q64 PolarHBondContact O-N 3.33Å; R61-Q64 PolarHBondContact O-N 3.41Å; R61-Q64 VanDerWaalsContact O-N 3.12Å; Q64-S66 VanDerWaalsContact C-N 3.32Å; Q64-S66 PolarHBondContact O-N 2.87Å; Q64-K67 PolarHBondContact O-N 3.47Å; Q64-T68 PolarHBondContact O-N 3.27Å; Q64-T68 PolarHBondContact O-OG1 3.32Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å
65I98.3Very high98.3Very high69 Ų6959.3 Ų59.335%0.35430%0.298SS..Hα-helixtrans-57.3-46.2172.7-69.3166.9000110.5R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.06Å; R61-I65 WeakPolarHBondContact O-CG1 3.33Å; R61-I65 PolarHBondContact O-N 2.78Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.09Å; I65-T68 PolarHBondContact O-N 2.9Å; I65-N69 WeakPolarHBondContact O-CB 3.42Å; I65-N69 PolarHBondContact O-N 3.31Å; I65-N69 PolarHBondContact O-ND2 3.5Å
66S98.6Very high98.4Very high2 Ų259.7 Ų59.71%0.01430%0.296CS..Hα-helixtrans-64.7-36.7179.6-57.90000112.6F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.41Å; F35-S66 VanDerWaalsContact CG-CB 3.48Å; E62-S66 WeakPolarHBondContact O-CB 3.21Å; E62-S66 PolarHBondContact O-N 3.05Å; E62-S66 PolarHBondContact O-OG 3.48Å; T63-S66 PolarHBondContact O-N 3.31Å; Q64-S66 VanDerWaalsContact C-N 3.32Å; Q64-S66 PolarHBondContact O-N 2.87Å; S66-N69 PolarHBondContact O-N 3.3Å; S66-T70 PolarHBondContact O-N 3.41Å; S66-T70 PolarHBondContact O-OG1 3.06Å
67K98.4Very high98.4Very high91 Ų9156.2 Ų56.240%0.39627%0.273SS..Hα-helixtrans-67.6-42.3173.8-73.8177.3178.4177.40112.4F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.14Å; F35-K67 HydrophobicContact CZ-CG 4.06Å; P42-K67 WeakPolarHBondContact O-CE 3.36Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.21Å; T63-K67 PolarHBondContact O-N 3.42Å; Q64-K67 PolarHBondContact O-N 3.47Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.09Å; K67-T70 WeakPolarHBondContact O-CB 3.47Å; K67-T70 PolarHBondContact O-N 3.33Å; K67-Q71 PolarHBondContact O-N 3.18Å
68T98.5Very high98.4Very high71 Ų7155.4 Ų55.444%0.43626%0.264SS..Hα-helixtrans-60.6-47.4173.2-60.90000110.4Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.27Å; Q64-T68 PolarHBondContact O-OG1 3.32Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å; I65-T68 PolarHBondContact O-N 2.9Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.45Å; T68-Q71 PolarHBondContact O-N 2.79Å; T68-T72 PolarHBondContact O-N 2.83Å; T68-T72 PolarHBondContact O-OG1 2.93Å
69N98.4Very high98.4Very high35 Ų3558.6 Ų58.619%0.18728%0.282CS..Hα-helixtrans-59.4-36.4176.8-74.2-21000112.5F21 I65 S66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.06Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; I65-N69 WeakPolarHBondContact O-CB 3.42Å; I65-N69 PolarHBondContact O-N 3.31Å; I65-N69 PolarHBondContact O-ND2 3.5Å; S66-N69 PolarHBondContact O-N 3.3Å; N69-Q71 PolarHBondContact O-N 2.79Å; N69-T72 PolarHBondContact O-N 3.21Å; N69-Y73 HydrophobicContact CB-CD2 4.44Å; N69-Y73 WeakPolarHBondContact O-CB 3.1Å; N69-Y73 WeakPolarHBondContact O-CD2 3.47Å; N69-Y73 PolarHBondContact O-N 2.87Å
70T98.4Very high98.4Very high11 Ų1157 Ų577%0.06728%0.277CS..Hα-helixtrans-56.6-39.5174.2-58.50000111.9F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.91Å; F21-T70 VanDerWaalsContact CD1-OG1 3.26Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.41Å; S66-T70 PolarHBondContact O-N 3.41Å; S66-T70 PolarHBondContact O-OG1 3.06Å; K67-T70 WeakPolarHBondContact O-CB 3.47Å; K67-T70 PolarHBondContact O-N 3.33Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.45Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 2.92Å
71Q98.3Very high98.3Very high87 Ų8755.7 Ų55.741%0.40727%0.265SS..Hα-helixtrans-74.4-45.7176.4-58.2-52.6-44.800111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.18Å; T68-Q71 PolarHBondContact O-N 2.79Å; N69-Q71 PolarHBondContact O-N 2.79Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 2.87Å; Q71-R74 WeakPolarHBondContact O-CB 3.25Å; Q71-R74 PolarHBondContact O-N 2.84Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; Q71-E75 PolarHBondContact O-N 2.89Å
72T98.2Very high98.3Very high63 Ų6352.6 Ų52.639%0.38727%0.267SS..Hα-helixtrans-57.2-42.3178.5-55.50000112.1T68 N69 E75 S76T68-T72 PolarHBondContact O-N 2.83Å; T68-T72 PolarHBondContact O-OG1 2.93Å; N69-T72 PolarHBondContact O-N 3.21Å; T72-E75 PolarHBondContact O-N 3.31Å; T72-S76 WeakPolarHBondContact O-CB 3.24Å; T72-S76 PolarHBondContact O-N 3.15Å; T72-S76 PolarHBondContact O-OG 3.23Å
73Y98.4Very high98.3Very high9 Ų954.1 Ų54.14%0.03527%0.272CS..Hα-helixtrans-71.2-35.4179.3-85-111.6000112.2H8 F21 N69 Q71 S76 L77 L94 S96 Y115H8-Y73 HydrophobicContact CB-CE1 3.99Å; H8-Y73 AromaticContact ND1-CE2 3.96Å; H8-Y73 AromaticContact ND1-CZ 3.78Å; H8-Y73 PolarHBondContact ND1-OH 3.33Å; F21-Y73 HydrophobicContact CD2-CD1 4.31Å; F21-Y73 HydrophobicContact CD2-CD2 4.35Å; F21-Y73 AromaticContact CD2-CG 3.99Å; F21-Y73 HydrophobicContact CD2-CG 3.99Å; F21-Y73 HydrophobicContact CE2-CD1 4.08Å; F21-Y73 AromaticContact CE2-CD2 3.79Å; F21-Y73 HydrophobicContact CE2-CD2 3.79Å; F21-Y73 HydrophobicContact CE2-CE1 4.32Å; F21-Y73 HydrophobicContact CE2-CE2 4.05Å; F21-Y73 AromaticContact CE2-CG 3.8Å; F21-Y73 HydrophobicContact CE2-CG 3.8Å; N69-Y73 HydrophobicContact CB-CD2 4.44Å; N69-Y73 WeakPolarHBondContact O-CB 3.1Å; N69-Y73 WeakPolarHBondContact O-CD2 3.47Å; N69-Y73 PolarHBondContact O-N 2.87Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 2.87Å; Y73-S76 PolarHBondContact O-N 3.47Å; Y73-L77 WeakPolarHBondContact O-CB 3.47Å; Y73-L77 WeakPolarHBondContact O-CG 3.4Å; Y73-L77 PolarHBondContact O-N 3.01Å; Y73-L94 HydrophobicContact CD1-CB 4.36Å; Y73-L94 HydrophobicContact CD1-CD2 3.59Å; Y73-L94 HydrophobicContact CD1-CG 3.8Å; Y73-L94 HydrophobicContact CE1-CD2 3.99Å; Y73-L94 HydrophobicContact CE1-CG 3.91Å; Y73-L94 HydrophobicContact CG-CD2 4.24Å; Y73-S96 WeakPolarHBondContact OH-CB 3.44Å; Y73-S96 PolarHBondContact OH-OG 3.26Å; Y73-Y115 WeakPolarHBondContact OH-CE1 3.16Å
74R98.2Very high98.2Very high44 Ų4456.9 Ų56.917%0.16628%0.282CS..Hα-helixtrans-61.1-46.6172.9175.8-170.2-60.2179.8-8.8111.6E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.48Å; E18-R74 IonicContact OE2-CZ 3.54Å; E18-R74 IonicContact OE2-NE 3.57Å; E18-R74 PolarHBondContact OE2-NE 2.75Å; E18-R74 IonicContact OE2-NH1 3.43Å; E18-R74 IonicContact OE2-NH2 2.8Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.19Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 2.92Å; Q71-R74 WeakPolarHBondContact O-CB 3.25Å; Q71-R74 PolarHBondContact O-N 2.84Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; R74-L77 PolarHBondContact O-N 2.85Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 2.81Å
75E98.3Very high98.2Very high115 Ų11558.9 Ų58.954%0.53730%0.296SS..Hα-helixtrans-64.8-41.4175.3-70179.8-17800111.6Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.89Å; T72-E75 PolarHBondContact O-N 3.31Å; E75-L77 PolarHBondContact O-N 2.9Å; E75-R78 WeakPolarHBondContact O-CB 3.5Å; E75-R78 PolarHBondContact O-N 3.47Å; E75-R78 VanDerWaalsContact O-N 3.14Å; E75-N79 PolarHBondContact O-N 3Å; E75-N79 PolarHBondContact O-ND2 2.99Å
76S98.4Very high98.2Very high37 Ų3758.4 Ų58.426%0.25929%0.292SS..Hα-helixtrans-60.4-43.2177.1-60.70000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.24Å; T72-S76 PolarHBondContact O-N 3.15Å; T72-S76 PolarHBondContact O-OG 3.23Å; Y73-S76 PolarHBondContact O-N 3.47Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 3.12Å; S76-N79 PolarHBondContact O-N 2.87Å; S76-L80 WeakPolarHBondContact O-CB 3.36Å; S76-L80 WeakPolarHBondContact O-CD1 3.18Å; S76-L80 WeakPolarHBondContact O-CG 3.25Å; S76-L80 PolarHBondContact O-N 3.44Å
77L98.6Very high98Very high10 Ų1062.3 Ų62.35%0.05232%0.319CS..Hα-helixtrans-59.9-39.1174.5-77.4168.8000112.4S10 P19 Y73 R74 E75 R81 H92 L94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.34Å; P19-L77 HydrophobicContact CB-CD1 3.72Å; P19-L77 HydrophobicContact CG-CD1 3.9Å; Y73-L77 WeakPolarHBondContact O-CB 3.47Å; Y73-L77 WeakPolarHBondContact O-CG 3.4Å; Y73-L77 PolarHBondContact O-N 3.01Å; R74-L77 PolarHBondContact O-N 2.85Å; E75-L77 PolarHBondContact O-N 2.9Å; L77-R81 WeakPolarHBondContact O-CB 3.42Å; L77-R81 PolarHBondContact O-N 2.81Å; L77-R81 VanDerWaalsContact O-N 3.09Å; L77-H92 HydrophobicContact CD2-CB 4.28Å; L77-L94 HydrophobicContact CD2-CB 3.66Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L77-Y117 HydrophobicContact CD2-CE2 3.96Å
78R97.7Very high97.8Very high124 Ų12464.1 Ų64.147%0.46833%0.329SS..Hα-helixtrans-66-43175.5-67.4175-173.4166.81.3111.7E18 R74 E75 S76 G82E18-R78 IonicContact OE1-NH2 4Å; E18-R78 IonicContact OE2-NH2 2.75Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 2.81Å; E75-R78 WeakPolarHBondContact O-CB 3.5Å; E75-R78 PolarHBondContact O-N 3.47Å; E75-R78 VanDerWaalsContact O-N 3.14Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 3.12Å; R78-G82 PolarHBondContact O-N 2.87Å
79N98Very high97.6Very high80 Ų8064.6 Ų64.643%0.42834%0.341SS..Hα-helixtrans-64.1-47.4177.6-69.5-25.5000111.7E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3Å; E75-N79 PolarHBondContact O-ND2 2.99Å; S76-N79 PolarHBondContact O-N 2.87Å; N79-R81 PolarHBondContact O-N 3.28Å; N79-G82 WeakPolarHBondContact O-CA 3.45Å; N79-G82 PolarHBondContact O-N 3.27Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 HydrophobicContact CB-CE2 4.5Å; N79-Y83 WeakPolarHBondContact O-CD1 3.45Å; N79-Y83 PolarHBondContact O-N 2.88Å
80L98.4Very high97.5Very high7 Ų764.2 Ų64.24%0.03735%0.345CS..Hα-helixtrans-59.4-47.6179.8-73163000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.36Å; S76-L80 WeakPolarHBondContact O-CD1 3.18Å; S76-L80 WeakPolarHBondContact O-CG 3.25Å; S76-L80 PolarHBondContact O-N 3.44Å; L80-G82 PolarHBondContact O-N 2.85Å; L80-Y83 HydrophobicContact CD2-CD2 4.49Å; L80-Y83 PolarHBondContact O-N 3.2Å; L80-Y84 HydrophobicContact CD2-CE2 4.21Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 3.41Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 4Å; L80-L94 HydrophobicContact CD1-CG 4.33Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.45Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.93Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CD2-CG 4.37Å; L80-Y117 HydrophobicContact CG-CD2 4.35Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.38Å; L80-Y122 HydrophobicContact CD2-CD2 3.99Å; L80-Y122 HydrophobicContact CD2-CE1 3.86Å; L80-Y122 HydrophobicContact CD2-CE2 3.38Å; L80-Y122 HydrophobicContact CD2-CG 4.45Å
81R97.6Very high97.5Very high64 Ų6467.3 Ų67.324%0.24237%0.367CS..Hα-helixtrans-53.4-41.7174.3-174.1-170.265.6-176.69.6111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.42Å; L77-R81 PolarHBondContact O-N 2.81Å; L77-R81 VanDerWaalsContact O-N 3.09Å; N79-R81 PolarHBondContact O-N 3.28Å; R81-N85 PolarHBondContact O-N 2.91Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.43Å; R81-Q86 PolarHBondContact O-N 3.4Å; R81-E88 IonicContact CZ-OE1 2.69Å; R81-E88 VanDerWaalsContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.38Å; R81-E88 PolarHBondContact NH1-OE1 2.94Å; R81-E88 IonicContact NH2-OE1 3.74Å; R81-E88 PolarHBondContact NH2-OE1 3.43Å
82G97.6Very high97.5Very high44 Ų4464 Ų6445%0.45435%0.352SS..Hα-helixtrans-64.9-46.1174.900000113.1R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.87Å; N79-G82 WeakPolarHBondContact O-CA 3.45Å; N79-G82 PolarHBondContact O-N 3.27Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 2.85Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.29Å; G82-N85 PolarHBondContact O-N 3.31Å; G82-N85 VanDerWaalsContact O-N 3.15Å
83Y98.1Very high97.5Very high54 Ų5462.8 Ų62.821%0.21234%0.344CS..Hα-helixtrans-61.6-34.9179.1-60.6-17.6000112.9N79 L80 I141 K145N79-Y83 HydrophobicContact CB-CE2 4.5Å; N79-Y83 WeakPolarHBondContact O-CD1 3.45Å; N79-Y83 PolarHBondContact O-N 2.88Å; L80-Y83 HydrophobicContact CD2-CD2 4.49Å; L80-Y83 PolarHBondContact O-N 3.2Å; Y83-I141 HydrophobicContact CD1-CD1 4.05Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 3.95Å; Y83-I141 HydrophobicContact CE2-CB 4.33Å; Y83-I141 HydrophobicContact CE2-CG2 4.21Å; Y83-I141 HydrophobicContact CG-CD1 4.19Å; Y83-K145 PolarHBondContact OH-NZ 3.44Å
84Y98.2Very high97.5Very high67 Ų6762.6 Ų62.626%0.26334%0.343SS..THydrogen-bonded Turntrans-92.64.6178.7-69.6-72.4000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.21Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 3.41Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.29Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.2Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.15Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.06Å; Y84-D136 PolarHBondContact OH-OD2 2.95Å; Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CE1-CB 3.69Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å
85N97.3Very high97.6Very high152 Ų15264 Ų6481%0.81335%0.352SS*.THydrogen-bonded Turntrans51.939.4-177.6-56.8-63.5000113.4R81 G82R81-N85 PolarHBondContact O-N 2.91Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.31Å; G82-N85 VanDerWaalsContact O-N 3.15Å
86Q97.8Very high97.6Very high60 Ų6058.9 Ų58.928%0.2833%0.328SS..  trans-88.3153.8-175.8-71.6165.5-31.900112.1R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.43Å; R81-Q86 PolarHBondContact O-N 3.4Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Q86-H92 PolarHBondContact NE2-CE1 2.82Å; Q86-H92 PolarHBondContact OE1-CE1 3.12Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.31Å; Q86-Y117 PolarHBondContact OE1-OH 2.81Å
87S96.3Very high97.6Very high83 Ų8358.3 Ų58.358%0.5832%0.322SS*.  trans-69.8150.1178.5-179.90000112.3A89 G90S87-A89 PolarHBondContact O-N 3.04Å; S87-A89 PolarHBondContact OG-N 2.86Å; S87-G90 PolarHBondContact O-N 2.89Å
88E93.9Very high97.6Very high129 Ų12959.6 Ų59.660%0.60333%0.327SS*.THydrogen-bonded Turntrans-70.1-17.6174.6-51.8-153.8129.100113.6P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.19Å; P14-E88 WeakPolarHBondContact CG-O 3.33Å; R81-E88 IonicContact CZ-OE1 2.69Å; R81-E88 VanDerWaalsContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.38Å; R81-E88 PolarHBondContact NH1-OE1 2.94Å; R81-E88 IonicContact NH2-OE1 3.74Å; R81-E88 PolarHBondContact NH2-OE1 3.43Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3Å
89A94.6Very high97.7Very high82 Ų8253.7 Ų53.768%0.67830%0.304SS*.THydrogen-bonded Turntrans-77-15.5179.800000113.2S87S87-A89 PolarHBondContact O-N 3.04Å; S87-A89 PolarHBondContact OG-N 2.86Å
90G95.2Very high97.7Very high26 Ų2649.9 Ų49.927%0.26828%0.284SS..SBendtrans-77136.2-177.700000113.4P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.38Å; S87-G90 PolarHBondContact O-N 2.89Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3Å; G90-H92 PolarHBondContact O-CD2 3.31Å
91S97.9Very high97.7Very high77 Ų7751 Ų5154%0.53829%0.29SS..  trans-81.1129.8165.1178.90000108.9S12S12-S91 PolarHBondContact O-OG 2.74Å
92H98.6Very high97.8Very high18 Ų1848 Ų488%0.08328%0.279CS..  trans-131.8151.7-175.7-65.1-74.1000110.9V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 3.26Å; S12-H92 PolarHBondContact OG-N 3.33Å; S12-H92 PolarHBondContact OG-O 3.28Å; L77-H92 HydrophobicContact CD2-CB 4.28Å; Q86-H92 PolarHBondContact NE2-CE1 2.82Å; Q86-H92 PolarHBondContact OE1-CE1 3.12Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.31Å; G90-H92 PolarHBondContact O-CD2 3.31Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.45Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 3Å; H92-D118 WeakPolarHBondContact CA-OD1 3.3Å; H92-D118 IonicContact CE1-OD2 2.7Å; H92-D118 IonicContact CG-OD1 2.78Å; H92-D118 IonicContact CG-OD2 3.47Å; H92-D118 IonicContact ND1-OD1 2.95Å; H92-D118 IonicContact ND1-OD2 2.68Å; H92-D118 PolarHBondContact ND1-OD2 3.42Å
93T98.8Very high97.8Very high36 Ų3646.1 Ų46.122%0.22126%0.259CS..EExtended strand (participates in β ladder)trans-122.9129.8-175.9-58.30000110.7T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.21Å; S10-T93 CarbonylContact O-C 3.55Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; V11-T93 HydrophobicContact CG2-CG2 4.26Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; T93-Y117 CarbonylContact O-C 3.52Å; T93-Y117 WeakPolarHBondContact O-CA 3.23Å; T93-Y117 WeakPolarHBondContact O-CD2 3.5Å; T93-D118 PolarHBondContact N-OD1 2.97Å; T93-D118 PolarHBondContact O-N 3.23Å
94L98.9Very high97.7Very high5 Ų549.8 Ų49.83%0.02629%0.29CS..EExtended strand (participates in β ladder)trans-117.4123169.9175.261.1000108.7S10 Y73 L77 L80 Y115 A116S10-L94 PolarHBondContact N-O 2.75Å; S10-L94 PolarHBondContact O-N 3.13Å; Y73-L94 HydrophobicContact CD1-CB 4.36Å; Y73-L94 HydrophobicContact CD1-CD2 3.59Å; Y73-L94 HydrophobicContact CD1-CG 3.8Å; Y73-L94 HydrophobicContact CE1-CD2 3.99Å; Y73-L94 HydrophobicContact CE1-CG 3.91Å; Y73-L94 HydrophobicContact CG-CD2 4.24Å; L77-L94 HydrophobicContact CD2-CB 3.66Å; L77-L94 HydrophobicContact CG-CB 4.11Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 4Å; L80-L94 HydrophobicContact CD1-CG 4.33Å; L94-Y115 HydrophobicContact CD1-CD1 4.29Å; L94-A116 WeakPolarHBondContact CD1-O 3.39Å
95Q98.9Very high97.6Very high75 Ų7551.3 Ų51.335%0.3530%0.302SS..EExtended strand (participates in β ladder)trans-117.2150.4178-67.5169.1-80.100110.2H8 T9 T93 Y115 A116H8-Q95 VanDerWaalsContact O-CA 3.26Å; H8-Q95 WeakPolarHBondContact O-CA 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.34Å; Q95-A116 HydrophobicContact CB-CB 4.4Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.9Å
96S98.6Very high97.5Very high6 Ų644.6 Ų44.64%0.04227%0.269CS..EExtended strand (participates in β ladder)trans-137.7150.5164.881.30000111.6F7 H8 Y73 Q114F7-S96 WeakPolarHBondContact CA-O 3.26Å; H8-S96 WeakPolarHBondContact CB-OG 3.48Å; H8-S96 PolarHBondContact N-O 3.15Å; H8-S96 PolarHBondContact O-N 3.47Å; Y73-S96 WeakPolarHBondContact OH-CB 3.44Å; Y73-S96 PolarHBondContact OH-OG 3.26Å; S96-Q114 CarbonylContact C-O 3.6Å; S96-Q114 WeakPolarHBondContact CA-O 3.38Å; S96-Q114 WeakPolarHBondContact CB-O 3.48Å
97M98.8Very high97.4Very high25 Ų2550 Ų5012%0.12329%0.287CS..EExtended strand (participates in β ladder)trans-128.4131.5164.4-177.2-79.3-70.100108.7R5 Y6 F7 H112 N113 Q114R5-M97 PolarHBondContact NH1-SD 2.99Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.76Å; F7-M97 HydrophobicContact CE1-CB 4.15Å; F7-M97 HydrophobicContact CE1-CG 3.45Å; F7-M97 VanDerWaalsContact CE1-CG 3.45Å; F7-M97 HydrophobicContact CZ-CG 4.08Å; M97-H112 HydrophobicContact CE-CB 3.99Å; M97-H112 HydrophobicContact SD-CB 3.96Å; M97-N113 WeakPolarHBondContact O-CA 3.04Å; M97-Q114 HydrophobicContact CB-CG 4.22Å; M97-Q114 HydrophobicContact CE-CG 4.02Å; M97-Q114 PolarHBondContact N-O 3Å; M97-Q114 PolarHBondContact O-N 3.37Å
98Y98.8Very high97.5Very high38 Ų3848.5 Ų48.515%0.14927%0.272CS..EExtended strand (participates in β ladder)trans-145.6158.8171.469.3-84.3000111R5 Y6 H8 H112 N113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.43Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 AromaticContact CD2-CE2 3.81Å; Y6-Y98 HydrophobicContact CD2-CE2 3.81Å; Y6-Y98 AromaticContact CD2-CZ 3.91Å; Y6-Y98 HydrophobicContact CG-CE1 4.4Å; Y6-Y98 HydrophobicContact CG-CE2 4.24Å; Y6-Y98 AromaticContact CG-CZ 3.86Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 3.48Å; Y6-Y98 VanDerWaalsContact O-N 3.15Å; H8-Y98 AromaticContact CE1-CE1 3.46Å; H8-Y98 VanDerWaalsContact CE1-CE1 3.46Å; H8-Y98 WeakPolarHBondContact CE1-CE1 3.09Å; H8-Y98 AromaticContact NE2-CE1 3.72Å; Y98-H112 CarbonylContact C-O 3.42Å; Y98-H112 WeakPolarHBondContact CA-O 3.21Å; Y98-H112 VanDerWaalsContact CB-O 3.23Å; Y98-H112 WeakPolarHBondContact CB-O 3.12Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.46Å; Y98-Y158 AromaticContact CD2-CE1 3.89Å; Y98-Y158 HydrophobicContact CD2-CE1 3.89Å; Y98-Y158 AromaticContact CE2-CE1 3.84Å; Y98-Y158 HydrophobicContact CE2-CE1 3.84Å
99G98.8Very high97.8Very high0 Ų048 Ų480%027%0.273CS..EExtended strand (participates in β ladder)trans154.4-172.4-179.800000113.3M4 G111 H112 L159M4-G99 CarbonylContact O-C 3.51Å; M4-G99 WeakPolarHBondContact O-CA 3.38Å; G99-G111 CarbonylContact O-C 3.56Å; G99-H112 PolarHBondContact N-O 2.93Å; G99-H112 PolarHBondContact O-N 2.71Å; G99-L159 WeakPolarHBondContact O-CD2 3.39Å
100C98.8Very high97.9Very high0 Ų049 Ų490%026%0.259CS..EExtended strand (participates in β ladder)trans-131.8145.7-171.949.70000111S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.44Å; M4-C100 PolarHBondContact N-O 2.98Å; M4-C100 PolarHBondContact O-N 3.28Å; C100-L108 HydrophobicContact CB-CD1 3.63Å; C100-R110 WeakPolarHBondContact CA-O 3.21Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.19Å; C100-C163 PolarHBondContact N-SG 3.27Å; C100-C163 WeakPolarHBondContact SG-CB 3.43Å; C100-C163 PolarHBondContact SG-O 3.48Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.87Å; C100-V164 HydrophobicContact CB-CG2 4.31Å
101D98.8Very high98.1Very high31 Ų3148 Ų4817%0.16625%0.248CC..EExtended strand (participates in β ladder)trans-110136171.1-54.7-30.6000108.8H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.23Å; S3-D101 WeakPolarHBondContact CB-OD1 3.13Å; R5-D101 IonicContact CZ-OD1 3.27Å; R5-D101 IonicContact NE-OD1 3.51Å; R5-D101 PolarHBondContact NE-OD1 2.9Å; R5-D101 VanDerWaalsContact NH2-CG 3.34Å; R5-D101 IonicContact NH2-OD1 2.9Å; R5-D101 PolarHBondContact NH2-OD1 3.31Å; R5-D101 IonicContact NH2-OD2 3.27Å; R5-D101 PolarHBondContact NH2-OD2 3.05Å; R5-D101 VanDerWaalsContact NH2-OD2 3.13Å; D101-L109 PolarHBondContact O-N 2.05Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.28Å; D101-R110 PolarHBondContact O-N 3.01Å; D101-H112 IonicContact OD1-NE2 2.79Å; D101-H112 IonicContact OD2-CD2 3.22Å; D101-H112 IonicContact OD2-CE1 3.41Å; D101-H112 IonicContact OD2-NE2 3.67Å; D101-H112 PolarHBondContact OD2-NE2 3.03Å
102V98.7Very high98.1Very high1 Ų145.3 Ų45.31%0.00623%0.227CC..EExtended strand (participates in β ladder)trans-124.7146.2-180-60.10000112.4S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 WeakPolarHBondContact CB-O 3.18Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 2.74Å; H2-V102 PolarHBondContact O-N 3.28Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.46Å; V102-V164 HydrophobicContact CG1-CB 4.46Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.95Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.23Å
103G97.8Very high98.1Very high4 Ų444.7 Ų44.74%0.04123%0.225CC..  trans-72.9175.2173.300000112.3D105 G106 R107G103-D105 PolarHBondContact O-N 3.3Å; G103-G106 WeakPolarHBondContact O-CA 3.34Å; G103-G106 PolarHBondContact O-N 2.95Å; G103-R107 PolarHBondContact N-O 3.31Å
104P96.1Very high98.1Very high131 Ų13146.4 Ų46.485%0.85123%0.23SC*.THydrogen-bonded Turntrans-59.4-26.2173-22.734000113.7G106P104-G106 PolarHBondContact O-N 3.06Å
105D95.9Very high98.1Very high98 Ų9848.4 Ų48.452%0.52424%0.238SC..THydrogen-bonded Turntrans-79.72.1173.568.3-12.7000113.1G103 R107G103-D105 PolarHBondContact O-N 3.3Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 WeakPolarHBondContact OD1-CB 3.13Å; D105-R107 PolarHBondContact OD1-N 3.11Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 WeakPolarHBondContact OD2-CG 3.45Å; D105-R107 IonicContact OD2-NE 2.78Å
106G95.1Very high98.1Very high12 Ų1245.6 Ų45.612%0.12423%0.228CC..  trans72.44.2-178.300000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.34Å; G103-G106 PolarHBondContact O-N 2.95Å; P104-G106 PolarHBondContact O-N 3.06Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; G106-R168 VanDerWaalsContact C-NH2 3.31Å; G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 2.96Å; G106-R168 PolarHBondContact O-NH2 2.82Å
107R97.3Very high98.1Very high173 Ų17345.8 Ų45.865%0.65323%0.228SC*.  trans-78.3148.9179-65.5-173.7-178.5162.4-2.6111.1V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.46Å; G103-R107 PolarHBondContact N-O 3.31Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 WeakPolarHBondContact OD1-CB 3.13Å; D105-R107 PolarHBondContact OD1-N 3.11Å; D105-R107 WeakPolarHBondContact OD2-CD 3.46Å; D105-R107 WeakPolarHBondContact OD2-CG 3.45Å; D105-R107 IonicContact OD2-NE 2.78Å; R107-L109 PolarHBondContact O-N 3.15Å
108L98.4Very high98.1Very high51 Ų5147.6 Ų47.627%0.26724%0.238SC..EExtended strand (participates in β ladder)trans-59.5124.6176.4-174.871.4000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.63Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; L108-L129 HydrophobicContact CD2-CD1 4.23Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4.08Å; L108-V164 HydrophobicContact CD1-CG2 3.83Å
109L98.2Very high98.1Very high118 Ų11848.6 Ų48.662%0.61826%0.26SS*.EExtended strand (participates in β ladder)trans-93.9-44.1168.1-64.8177.5000110.6D101 R107D101-L109 PolarHBondContact O-N 2.05Å; R107-L109 PolarHBondContact O-N 3.15Å
110R97.8Very high98.1Very high104 Ų10456.3 Ų56.339%0.39229%0.293SS..EExtended strand (participates in β ladder)trans-156.5140.4-175.9-173.4172.3175.9143.17.5111.3C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.21Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.28Å; D101-R110 PolarHBondContact O-N 3.01Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; R110-H112 WeakPolarHBondContact CD-CE1 3.08Å; R110-H112 PolarHBondContact NE-CE1 3.42Å; R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 IonicContact CZ-OE1 3.57Å; R110-E127 IonicContact NE-OE1 2.86Å; R110-E127 VanDerWaalsContact NH1-CD 3.33Å; R110-E127 IonicContact NH1-OE1 2.95Å; R110-E127 PolarHBondContact NH1-OE1 2.89Å; R110-E127 VanDerWaalsContact NH2-CG 3.29Å; R110-E127 IonicContact NH2-OE1 3.89Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å
111G98.5Very high98.1Very high4 Ų462 Ų624%0.04132%0.324CS..EExtended strand (participates in β ladder)trans-106.7150.9167.900000110.9G99G99-G111 CarbonylContact O-C 3.56Å
112H98.6Very high98.1Very high21 Ų2161 Ų6110%0.09732%0.318CS..EExtended strand (participates in β ladder)trans-132.4140-179.3-56.1-94.1000110R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 3.06Å; R5-H112 VanDerWaalsContact NH2-NE2 3.12Å; M97-H112 HydrophobicContact CE-CB 3.99Å; M97-H112 HydrophobicContact SD-CB 3.96Å; Y98-H112 CarbonylContact C-O 3.42Å; Y98-H112 WeakPolarHBondContact CA-O 3.21Å; Y98-H112 VanDerWaalsContact CB-O 3.23Å; Y98-H112 WeakPolarHBondContact CB-O 3.12Å; G99-H112 PolarHBondContact N-O 2.93Å; G99-H112 PolarHBondContact O-N 2.71Å; D101-H112 IonicContact OD1-NE2 2.79Å; D101-H112 IonicContact OD2-CD2 3.22Å; D101-H112 IonicContact OD2-CE1 3.41Å; D101-H112 IonicContact OD2-NE2 3.67Å; D101-H112 PolarHBondContact OD2-NE2 3.03Å; R110-H112 WeakPolarHBondContact CD-CE1 3.08Å; R110-H112 PolarHBondContact NE-CE1 3.42Å
113N98.8Very high98.1Very high5 Ų561.1 Ų61.13%0.02732%0.318CS..EExtended strand (participates in β ladder)trans-157.1109.7165.8-176-87.1000108.5M97 Y98 Y115 L125 L155M97-N113 WeakPolarHBondContact O-CA 3.04Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.46Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.25Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.41Å; N113-L125 HydrophobicContact CB-CB 3.97Å; N113-L125 HydrophobicContact CB-CD2 4.08Å; N113-L125 WeakPolarHBondContact O-CB 3.4Å; N113-L125 PolarHBondContact O-N 2.86Å; N113-L155 HydrophobicContact CB-CD1 4.2Å
114Q98.8Very high98.1Very high72 Ų7262.4 Ų62.434%0.33633%0.329SS..EExtended strand (participates in β ladder)trans-144.6150.7-174.763.9-169.570.400111.7S96 M97 I123 A124S96-Q114 CarbonylContact C-O 3.6Å; S96-Q114 WeakPolarHBondContact CA-O 3.38Å; S96-Q114 WeakPolarHBondContact CB-O 3.48Å; M97-Q114 HydrophobicContact CB-CG 4.22Å; M97-Q114 HydrophobicContact CE-CG 4.02Å; M97-Q114 PolarHBondContact N-O 3Å; M97-Q114 PolarHBondContact O-N 3.37Å; Q114-I123 WeakPolarHBondContact CA-O 3.35Å; Q114-A124 HydrophobicContact CB-CB 3.85Å
115Y98.9Very high98.2Very high47 Ų4756.8 Ų56.818%0.18429%0.291CS..EExtended strand (participates in β ladder)trans-128.1145.5-178.1-64-101.6000110.9Y73 L94 Q95 N113 Y122 I123 W146Y73-Y115 WeakPolarHBondContact OH-CE1 3.16Å; L94-Y115 HydrophobicContact CD1-CD1 4.29Å; Q95-Y115 CarbonylContact O-C 3.6Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.34Å; N113-Y115 VanDerWaalsContact OD1-CE2 3.25Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.41Å; Y115-Y122 WeakPolarHBondContact O-CB 3.47Å; Y115-Y122 PolarHBondContact O-N 3.36Å; Y115-I123 HydrophobicContact CD2-CG2 4.03Å; Y115-I123 HydrophobicContact CG-CG2 4.46Å; Y115-I123 PolarHBondContact N-O 3.04Å; Y115-I123 PolarHBondContact O-N 2.74Å; Y115-W146 AromaticContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CZ3 4.26Å; Y115-W146 AromaticContact CE2-CH2 3.4Å; Y115-W146 HydrophobicContact CE2-CH2 3.4Å; Y115-W146 HydrophobicContact CE2-CZ2 4.45Å; Y115-W146 AromaticContact CE2-CZ3 3.99Å; Y115-W146 HydrophobicContact CE2-CZ3 3.99Å; Y115-W146 AromaticContact CZ-CH2 3.9Å
116A98.9Very high98.4Very high17 Ų1754.3 Ų54.314%0.1428%0.278CS..EExtended strand (participates in β ladder)trans-127.3142.6172.700000110.4L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.39Å; Q95-A116 HydrophobicContact CB-CB 4.4Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.9Å; A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.26Å
117Y98.9Very high98.5Very high10 Ų1060 Ų604%0.03930%0.302CS..EExtended strand (participates in β ladder)trans-121.2126.8176-173.8-122000110.1L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 3.96Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.04Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.45Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.93Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CD2-CG 4.37Å; L80-Y117 HydrophobicContact CG-CD2 4.35Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 2.81Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.45Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 3Å; T93-Y117 CarbonylContact O-C 3.52Å; T93-Y117 WeakPolarHBondContact O-CA 3.23Å; T93-Y117 WeakPolarHBondContact O-CD2 3.5Å; Y117-G119 PolarHBondContact O-N 2.89Å; Y117-K120 PolarHBondContact N-O 2.87Å; Y117-K120 PolarHBondContact O-N 2.83Å
118D98.5Very high98.6Very high62 Ų6255.5 Ų55.533%0.33229%0.29SS..THydrogen-bonded Turntrans48.640.6-174.3-66.3-23.5000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.3Å; H92-D118 IonicContact CE1-OD2 2.7Å; H92-D118 IonicContact CG-OD1 2.78Å; H92-D118 IonicContact CG-OD2 3.47Å; H92-D118 IonicContact ND1-OD1 2.95Å; H92-D118 IonicContact ND1-OD2 2.68Å; H92-D118 PolarHBondContact ND1-OD2 3.42Å; T93-D118 PolarHBondContact N-OD1 2.97Å; T93-D118 PolarHBondContact O-N 3.23Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.25Å
119G97.9Very high98.6Very high60 Ų6053.5 Ų53.562%0.61928%0.28SS*.THydrogen-bonded Turntrans79.15.7177.100000115.3Y117Y117-G119 PolarHBondContact O-N 2.89Å
120K98.6Very high98.5Very high161 Ų16155.7 Ų55.770%0.728%0.28SS*.EExtended strand (participates in β ladder)trans-112.6145.1176.3-62-178.3-177.6179.20110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.26Å; Y117-K120 PolarHBondContact N-O 2.87Å; Y117-K120 PolarHBondContact O-N 2.83Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.25Å; K120-Y122 PolarHBondContact O-N 3.16Å
121D98.8Very high98.6Very high121 Ų12152.8 Ų52.865%0.64728%0.275SS*.EExtended strand (participates in β ladder)trans-53.3135.3173.5-69.5-31.4000110.6A135D121-A135 WeakPolarHBondContact O-CB 3.32Å
122Y98.8Very high98.6Very high9 Ų953.1 Ų53.14%0.03528%0.275CS..EExtended strand (participates in β ladder)trans-113.3-63.4-180179.2-107.8000110.3L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.38Å; L80-Y122 HydrophobicContact CD2-CD2 3.99Å; L80-Y122 HydrophobicContact CD2-CE1 3.86Å; L80-Y122 HydrophobicContact CD2-CE2 3.38Å; L80-Y122 HydrophobicContact CD2-CG 4.45Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.2Å; Y115-Y122 WeakPolarHBondContact O-CB 3.47Å; Y115-Y122 PolarHBondContact O-N 3.36Å; K120-Y122 PolarHBondContact O-N 3.16Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 2.89Å; Y122-A138 HydrophobicContact CE2-CB 4.37Å; Y122-A138 PolarHBondContact OH-O 3.39Å; Y122-A139 HydrophobicContact CD2-CB 3.86Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.21Å; Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.39Å
123I98.8Very high98.6Very high4 Ų456 Ų562%0.02130%0.295CS..EExtended strand (participates in β ladder)trans-149.6141.2178.7-160.7173.1000110.4Q114 Y115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.35Å; Y115-I123 HydrophobicContact CD2-CG2 4.03Å; Y115-I123 HydrophobicContact CG-CG2 4.46Å; Y115-I123 PolarHBondContact N-O 3.04Å; Y115-I123 PolarHBondContact O-N 2.74Å; I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.43Å; I123-T142 HydrophobicContact CD1-CG2 4.11Å; I123-Q143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.16Å; I123-W146 HydrophobicContact CD1-CZ3 4.36Å; I123-W146 HydrophobicContact CG2-CH2 4.04Å; I123-W146 HydrophobicContact CG2-CZ3 3.72Å
124A98.9Very high98.6Very high31 Ų3156.9 Ų56.926%0.25630%0.303SS..EExtended strand (participates in β ladder)trans-134.4139.2178.700000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.85Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; A124-T133 PolarHBondContact N-O 2.77Å; A124-T133 PolarHBondContact O-N 3.42Å
125L98.9Very high98.6Very high13 Ų1356.4 Ų56.47%0.06831%0.311CS..EExtended strand (participates in β ladder)trans-71.3126.1167.9-176.464.4000108.3N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.97Å; N113-L125 HydrophobicContact CB-CD2 4.08Å; N113-L125 WeakPolarHBondContact O-CB 3.4Å; N113-L125 PolarHBondContact O-N 2.86Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.84Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 4.05Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.67Å; L125-W132 HydrophobicContact CD1-CD2 4.31Å; L125-W132 HydrophobicContact CD1-CE3 4.39Å; L125-W132 HydrophobicContact CD1-CH2 4.15Å; L125-W132 HydrophobicContact CD1-CZ2 4.05Å; L125-W132 HydrophobicContact CD1-CZ3 4.3Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-L155 HydrophobicContact CD2-CB 4.1Å; L125-L155 HydrophobicContact CD2-CD1 4.29Å; L125-L159 HydrophobicContact CD2-CD1 3.97Å
126N98.8Very high98.6Very high46 Ų4656.8 Ų56.825%0.24632%0.316CS..  trans-69.8163.2179.4-67.2-28.1000110.9D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.89Å; N126-D128 VanDerWaalsContact O-N 3.07Å; N126-L129 PolarHBondContact O-N 2.85Å; N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 3.49Å; N126-S131 PolarHBondContact ND2-OG 2.99Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-N 3.48Å; N126-T133 PolarHBondContact OD1-OG1 2.94Å
127E98.1Very high98.5Very high132 Ų13261.1 Ų61.162%0.61734%0.341SS*.THydrogen-bonded Turntrans-59.7-21.7-179.1-67.2-178.7-166.100113.6R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 IonicContact CZ-OE1 3.57Å; R110-E127 IonicContact NE-OE1 2.86Å; R110-E127 VanDerWaalsContact NH1-CD 3.33Å; R110-E127 IonicContact NH1-OE1 2.95Å; R110-E127 PolarHBondContact NH1-OE1 2.89Å; R110-E127 VanDerWaalsContact NH2-CG 3.29Å; R110-E127 IonicContact NH2-OE1 3.89Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å; E127-L129 PolarHBondContact O-N 2.87Å
128D98Very high98.5Very high77 Ų7760.8 Ų60.841%0.41234%0.341SS..THydrogen-bonded Turntrans-70.3-8.8173.970.24.3000114N126 R130 S131N126-D128 PolarHBondContact O-N 2.89Å; N126-D128 VanDerWaalsContact O-N 3.07Å; D128-R130 WeakPolarHBondContact O-CG 3.25Å; D128-R130 PolarHBondContact O-N 2.88Å; D128-R130 PolarHBondContact OD1-N 2.8Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.95Å; D128-S131 PolarHBondContact OD1-OG 3.25Å; D128-S131 WeakPolarHBondContact OD2-CB 3.4Å; D128-S131 PolarHBondContact OD2-OG 2.95Å
129L98.4Very high98.5Very high9 Ų957.9 Ų57.95%0.04733%0.325CS..SBendtrans54.127.4-175.3-52.3-177.6000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.23Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.84Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 2.85Å; E127-L129 PolarHBondContact O-N 2.87Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.85Å; L129-R156 HydrophobicContact CD1-CG 4.21Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.26Å
130R98.1Very high98.6Very high165 Ų16558.5 Ų58.562%0.62331%0.312SS*.SBendtrans-134.7-31.9-173.5-71168.9-175.1-106.813.6112.8D128 A152 R156D128-R130 WeakPolarHBondContact O-CG 3.25Å; D128-R130 PolarHBondContact O-N 2.88Å; D128-R130 PolarHBondContact OD1-N 2.8Å; R130-A152 WeakPolarHBondContact O-CB 3.24Å; R130-R156 VanDerWaalsContact CZ-NH1 3.27Å
131S98.4Very high98.6Very high42 Ų4253.7 Ų53.729%0.29429%0.293SS..  trans-117.4164.1-176.865.10000112N126 D128N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 3.49Å; N126-S131 PolarHBondContact ND2-OG 2.99Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.95Å; D128-S131 PolarHBondContact OD1-OG 3.25Å; D128-S131 WeakPolarHBondContact OD2-CB 3.4Å; D128-S131 PolarHBondContact OD2-OG 2.95Å
132W98.8Very high98.6Very high12 Ų1248.7 Ų48.75%0.04527%0.267CS..EExtended strand (participates in β ladder)trans-119.3145.2-176.2-60.993.9000111I123 A124 L125 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 CarbonylContact O-C 3.52Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; L125-W132 HydrophobicContact CB-CE3 4.05Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.67Å; L125-W132 HydrophobicContact CD1-CD2 4.31Å; L125-W132 HydrophobicContact CD1-CE3 4.39Å; L125-W132 HydrophobicContact CD1-CH2 4.15Å; L125-W132 HydrophobicContact CD1-CZ2 4.05Å; L125-W132 HydrophobicContact CD1-CZ3 4.3Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-W146 HydrophobicContact CD2-CE3 4.02Å; W132-W146 AromaticContact CE2-CE3 3.8Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.42Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.33Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.31Å; W132-W146 HydrophobicContact CZ3-CZ3 3.31Å; W132-V151 HydrophobicContact CH2-CG1 4.49Å; W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å
133T98.8Very high98.5Very high82 Ų8250.2 Ų50.250%0.50327%0.274SS..EExtended strand (participates in β ladder)trans-106.1117163.1-65.90000108.7I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.43Å; A124-T133 PolarHBondContact N-O 2.77Å; A124-T133 PolarHBondContact O-N 3.42Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-N 3.48Å; N126-T133 PolarHBondContact OD1-OG1 2.94Å
134A98.8Very high98.5Very high23 Ų2357.5 Ų57.519%0.1930%0.301CS..EExtended strand (participates in β ladder)trans-98131.2175.400000110.2A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.96Å; A134-Q143 HydrophobicContact CB-CB 4.47Å
135A98.6Very high98.5Very high62 Ų6261.2 Ų61.251%0.51231%0.312SS..SBendtrans-73.9-31.1-175.300000113.4D121 Y122D121-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 2.89Å
136D98.4Very high98.5Very high54 Ų5463.3 Ų63.329%0.28932%0.319SS..SBendtrans-152.2-175.5-1786629.4000112.8Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.15Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.06Å; Y84-D136 PolarHBondContact OH-OD2 2.95Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.8Å; D136-A138 WeakPolarHBondContact OD1-CA 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 3.43Å; D136-A139 PolarHBondContact O-N 3Å; D136-A139 PolarHBondContact OD1-N 3.24Å; D136-Q140 WeakPolarHBondContact O-CG 3.4Å; D136-Q140 PolarHBondContact O-N 3.47Å
137T98.4Very high98.5Very high108 Ų10865.7 Ų65.766%0.66333%0.328SS*.Hα-helixtrans-65.2-27.5-179.651.90000113.9
138A98.3Very high98.5Very high4 Ų463.7 Ų63.73%0.03334%0.335CS..Hα-helixtrans-72.4-44.6175.200000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CE1-CB 3.69Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å; Y122-A138 HydrophobicContact CE2-CB 4.37Å; Y122-A138 PolarHBondContact OH-O 3.39Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.8Å; D136-A138 WeakPolarHBondContact OD1-CA 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 3.43Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.9Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.31Å; A138-I141 PolarHBondContact O-N 2.93Å
139A98.6Very high98.5Very high0 Ų062.7 Ų62.70%034%0.337CS..Hα-helixtrans-60.1-34.4174.100000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.86Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.21Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3Å; D136-A139 PolarHBondContact OD1-N 3.24Å; A139-I141 PolarHBondContact O-N 3.04Å; A139-T142 WeakPolarHBondContact O-CB 3.47Å; A139-T142 PolarHBondContact O-N 2.88Å; A139-Q143 PolarHBondContact O-N 3.24Å
140Q98.8Very high98.5Very high74 Ų7469.6 Ų69.635%0.34636%0.363SS..Hα-helixtrans-60.7-28.5173.5-72.8173.29.900113A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.96Å; D136-Q140 WeakPolarHBondContact O-CG 3.4Å; D136-Q140 PolarHBondContact O-N 3.47Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.9Å; Q140-Q143 PolarHBondContact O-N 3.12Å; Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 3.38Å; Q140-R144 VanDerWaalsContact O-N 3.08Å
141I98.6Very high98.6Very high59 Ų5963 Ų6330%0.30334%0.341SS..Hα-helixtrans-66-44.8173.7-58170.2000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.05Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 3.95Å; Y83-I141 HydrophobicContact CE2-CB 4.33Å; Y83-I141 HydrophobicContact CE2-CG2 4.21Å; Y83-I141 HydrophobicContact CG-CD1 4.19Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.31Å; A138-I141 PolarHBondContact O-N 2.93Å; A139-I141 PolarHBondContact O-N 3.04Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 2.97Å
142T98.6Very high98.6Very high17 Ų1761.5 Ų61.510%0.10433%0.33CS..Hα-helixtrans-63.6-44.8174.3-68.90000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.39Å; I123-T142 HydrophobicContact CD1-CG2 4.11Å; A139-T142 WeakPolarHBondContact O-CB 3.47Å; A139-T142 PolarHBondContact O-N 2.88Å; T142-R144 PolarHBondContact O-N 2.89Å; T142-K145 WeakPolarHBondContact O-CB 3.21Å; T142-K145 PolarHBondContact O-N 3.07Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.83Å; T142-W146 HydrophobicContact CG2-CZ3 4.37Å; T142-W146 WeakPolarHBondContact O-CB 3.45Å; T142-W146 PolarHBondContact O-N 3.25Å
143Q98.7Very high98.6Very high40 Ų4066.2 Ų66.219%0.18735%0.353CS..Hα-helixtrans-52.6-52.5177.8178.3175.3800111.6I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.9Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; A134-Q143 HydrophobicContact CB-CB 4.47Å; A139-Q143 PolarHBondContact O-N 3.24Å; Q140-Q143 PolarHBondContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.3Å; Q143-K145 PolarHBondContact O-N 3.4Å; Q143-W146 PolarHBondContact O-N 3.46Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.37Å; Q143-E147 PolarHBondContact NE2-OE1 2.82Å; Q143-E147 WeakPolarHBondContact O-CB 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 3.19Å
144R98.8Very high98.5Very high157 Ų15768.7 Ų68.759%0.59236%0.359SS*.Hα-helixtrans-59-40.2179.3-68.6171.1-165.9152.17.9112.4Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 3.38Å; Q140-R144 VanDerWaalsContact O-N 3.08Å; T142-R144 PolarHBondContact O-N 2.89Å; R144-A148 WeakPolarHBondContact O-CB 3.34Å; R144-A148 PolarHBondContact O-N 2.99Å
145K98.4Very high98.5Very high109 Ų10969.1 Ų69.147%0.47436%0.358SS..Hα-helixtrans-64.1-43.4176.3-71.9178176.5-174.20111.3Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.44Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 2.97Å; T142-K145 WeakPolarHBondContact O-CB 3.21Å; T142-K145 PolarHBondContact O-N 3.07Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.3Å; Q143-K145 PolarHBondContact O-N 3.4Å; K145-A149 WeakPolarHBondContact O-CB 3.18Å; K145-A149 PolarHBondContact O-N 3.39Å
146W98.6Very high98.5Very high57 Ų5769.5 Ų69.522%0.21635%0.346CS..Hα-helixtrans-73-35-178-75.87.7000113.2Y115 I123 W132 T142 Q143 A149 R150 V151Y115-W146 AromaticContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CH2 3.79Å; Y115-W146 HydrophobicContact CD2-CZ3 4.26Å; Y115-W146 AromaticContact CE2-CH2 3.4Å; Y115-W146 HydrophobicContact CE2-CH2 3.4Å; Y115-W146 HydrophobicContact CE2-CZ2 4.45Å; Y115-W146 AromaticContact CE2-CZ3 3.99Å; Y115-W146 HydrophobicContact CE2-CZ3 3.99Å; Y115-W146 AromaticContact CZ-CH2 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.16Å; I123-W146 HydrophobicContact CD1-CZ3 4.36Å; I123-W146 HydrophobicContact CG2-CH2 4.04Å; I123-W146 HydrophobicContact CG2-CZ3 3.72Å; W132-W146 HydrophobicContact CD2-CE3 4.02Å; W132-W146 AromaticContact CE2-CE3 3.8Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.42Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.33Å; W132-W146 AromaticContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CE3 3.43Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.43Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.31Å; W132-W146 HydrophobicContact CZ3-CZ3 3.31Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.83Å; T142-W146 HydrophobicContact CG2-CZ3 4.37Å; T142-W146 WeakPolarHBondContact O-CB 3.45Å; T142-W146 PolarHBondContact O-N 3.25Å; Q143-W146 PolarHBondContact O-N 3.46Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 2.88Å; W146-R150 PolarHBondContact O-N 3.01Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.9Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.27Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.37Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 3.03Å
147E98.6Very high98.5Very high96 Ų9670 Ų7045%0.44936%0.358SS..Hα-helixtrans-64.4-48.1171.1-73.4170.2173.600110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.37Å; Q143-E147 PolarHBondContact NE2-OE1 2.82Å; Q143-E147 WeakPolarHBondContact O-CB 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 3.19Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.05Å; E147-R150 PolarHBondContact O-N 3.17Å
148A98.5Very high98.5Very high90 Ų9067.5 Ų67.574%0.74434%0.337SS*.Hα-helixtrans-60.3-35.817700000112.7R144R144-A148 WeakPolarHBondContact O-CB 3.34Å; R144-A148 PolarHBondContact O-N 2.99Å
149A98.4Very high98.5Very high57 Ų5767.3 Ų67.347%0.47134%0.335SS..THydrogen-bonded Turntrans-89.32.7177.300000114.2K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.18Å; K145-A149 PolarHBondContact O-N 3.39Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 2.88Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.05Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 2.96Å
150R98.3Very high98.5Very high154 Ų15471.6 Ų71.658%0.58136%0.355SS*.THydrogen-bonded Turntrans51.539.2-178.6-60.8177.6173.2-1286.9114.1W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.01Å; E147-R150 PolarHBondContact O-N 3.17Å; R150-A152 PolarHBondContact O-N 2.87Å; R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact CZ-OE1 3.73Å; R150-E153 IonicContact NE-OE1 3.95Å; R150-E153 IonicContact NH1-OE1 2.85Å; R150-E153 PolarHBondContact NH1-OE1 2.9Å; R150-E153 IonicContact NH1-OE2 3.64Å; R150-E153 PolarHBondContact O-N 2.81Å; R150-E153 VanDerWaalsContact O-N 3.11Å
151V98.6Very high98.5Very high27 Ų2769 Ų6916%0.16435%0.349CS..Hα-helixtrans-59.8-34.7-176.9176.10000112W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.49Å; W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.9Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.27Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.37Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 3.03Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 2.96Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.9Å; V151-Q154 PolarHBondContact O-N 3.5Å; V151-L155 HydrophobicContact CG1-CD1 3.92Å; V151-L155 HydrophobicContact CG1-CG 4.26Å; V151-L155 PolarHBondContact O-N 2.67Å
152A98.6Very high98.5Very high9 Ų971 Ų717%0.07436%0.357CS..Hα-helixtrans-60.2-36.4177.900000112.7L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; R130-A152 WeakPolarHBondContact O-CB 3.24Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; R150-A152 PolarHBondContact O-N 2.87Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 3.35Å; A152-L155 PolarHBondContact O-N 2.71Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 3.02Å
153E98.4Very high98.5Very high112 Ų11270.2 Ų70.252%0.52335%0.352SS..Hα-helixtrans-64.9-39.7178.4-63.9177.4-16700111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact CZ-OE1 3.73Å; R150-E153 IonicContact NE-OE1 3.95Å; R150-E153 IonicContact NH1-OE1 2.85Å; R150-E153 PolarHBondContact NH1-OE1 2.9Å; R150-E153 IonicContact NH1-OE2 3.64Å; R150-E153 PolarHBondContact O-N 2.81Å; R150-E153 VanDerWaalsContact O-N 3.11Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.9Å; E153-A157 PolarHBondContact O-N 3.38Å
154Q98Very high98.5Very high134 Ų13468.6 Ų68.663%0.62635%0.345SS*.Hα-helixtrans-67.6-45.6177.3-59.917822.600111.5V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.5Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 3.35Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.74Å; Q154-A157 PolarHBondContact O-N 2.95Å; Q154-Y158 PolarHBondContact O-N 2.84Å; Q154-Y158 VanDerWaalsContact O-N 3.09Å
155L98.4Very high98.5Very high32 Ų3267.1 Ų67.117%0.16835%0.345CS..Hα-helixtrans-63.6-41.2177.7-70.9172.8000111.5N113 L125 W132 V151 A152 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.2Å; L125-L155 HydrophobicContact CD2-CB 4.1Å; L125-L155 HydrophobicContact CD2-CD1 4.29Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å; V151-L155 HydrophobicContact CG1-CD1 3.92Å; V151-L155 HydrophobicContact CG1-CG 4.26Å; V151-L155 PolarHBondContact O-N 2.67Å; A152-L155 PolarHBondContact O-N 2.71Å; L155-Y158 PolarHBondContact O-N 3.15Å; L155-L159 WeakPolarHBondContact O-CB 3.26Å; L155-L159 WeakPolarHBondContact O-CG 3.16Å; L155-L159 PolarHBondContact O-N 2.86Å
156R98.5Very high98.5Very high69 Ų6964.4 Ų64.426%0.2633%0.331SS..Hα-helixtrans-60.8-45.2175.6-175.6172178.7-129.3-14.3111.9L129 R130 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.85Å; L129-R156 HydrophobicContact CD1-CG 4.21Å; R130-R156 VanDerWaalsContact CZ-NH1 3.27Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 3.02Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.74Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.45Å; R156-L159 PolarHBondContact O-N 3.19Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.71Å; R156-E160 VanDerWaalsContact CZ-OE1 3.27Å; R156-E160 IonicContact CZ-OE2 3.67Å; R156-E160 IonicContact NE-OE1 3.25Å; R156-E160 PolarHBondContact NE-OE1 3.15Å; R156-E160 IonicContact NE-OE2 3.26Å; R156-E160 PolarHBondContact NE-OE2 2.69Å; R156-E160 IonicContact NH2-OE1 3.75Å; R156-E160 PolarHBondContact NH2-OE1 3.23Å; R156-E160 IonicContact NH2-OE2 2.73Å; R156-E160 PolarHBondContact NH2-OE2 3.31Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 PolarHBondContact O-N 3.2Å
157A98.6Very high98.5Very high66 Ų6661.7 Ų61.755%0.54532%0.321SS..Hα-helixtrans-59.2-42.2176.600000112.2E153 Q154 G161E153-A157 PolarHBondContact O-N 3.38Å; Q154-A157 PolarHBondContact O-N 2.95Å; A157-G161 PolarHBondContact O-N 3.44Å
158Y98.5Very high98.5Very high54 Ų5462.9 Ų62.921%0.21232%0.321CS..Hα-helixtrans-65.1-47.6174.4170.4-97.9000112.5Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.89Å; Y98-Y158 HydrophobicContact CD2-CE1 3.89Å; Y98-Y158 AromaticContact CE2-CE1 3.84Å; Y98-Y158 HydrophobicContact CE2-CE1 3.84Å; Q154-Y158 PolarHBondContact O-N 2.84Å; Q154-Y158 VanDerWaalsContact O-N 3.09Å; L155-Y158 PolarHBondContact O-N 3.15Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.45Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.96Å; Y158-E162 HydrophobicContact CD2-CB 3.83Å; Y158-E162 HydrophobicContact CE2-CB 4.04Å; Y158-E162 PolarHBondContact O-N 3Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 3.25Å
159L98.7Very high98.5Very high1 Ų164.1 Ų64.11%0.00531%0.307CS..Hα-helixtrans-69.5-37-174.9-70.8170.4000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.39Å; L125-L159 HydrophobicContact CD2-CD1 3.97Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L155-L159 WeakPolarHBondContact O-CB 3.26Å; L155-L159 WeakPolarHBondContact O-CG 3.16Å; L155-L159 PolarHBondContact O-N 2.86Å; R156-L159 PolarHBondContact O-N 3.19Å; L159-V164 WeakPolarHBondContact O-CG2 3.39Å
160E98.4Very high98.5Very high89 Ų8961.5 Ų61.542%0.41629%0.285SS..Hα-helixtrans-81.2-23.5176.7-68.9-179.2169.800113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.26Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.71Å; R156-E160 VanDerWaalsContact CZ-OE1 3.27Å; R156-E160 IonicContact CZ-OE2 3.67Å; R156-E160 IonicContact NE-OE1 3.25Å; R156-E160 PolarHBondContact NE-OE1 3.15Å; R156-E160 IonicContact NE-OE2 3.26Å; R156-E160 PolarHBondContact NE-OE2 2.69Å; R156-E160 IonicContact NH2-OE1 3.75Å; R156-E160 PolarHBondContact NH2-OE1 3.23Å; R156-E160 IonicContact NH2-OE2 2.73Å; R156-E160 PolarHBondContact NH2-OE2 3.31Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 PolarHBondContact O-N 3.2Å
161G98.4Very high98.5Very high20 Ų2054.9 Ų54.921%0.20626%0.261CS..THydrogen-bonded Turntrans-108.7-97.3-17800000112.8A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.44Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.3Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.41Å; G161-E165 WeakPolarHBondContact O-CG 3.35Å; G161-E165 PolarHBondContact O-N 2.99Å
162E98.3Very high98.5Very high101 Ų10158.6 Ų58.647%0.47228%0.276SS..Hα-helixtrans-52.4-41.7-170.1-70.6-174.4-14800113.6Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.83Å; Y158-E162 HydrophobicContact CE2-CB 4.04Å; Y158-E162 PolarHBondContact O-N 3Å; E162-V164 VanDerWaalsContact C-N 3.35Å; E162-V164 PolarHBondContact O-N 2.8Å; E162-E165 PolarHBondContact O-N 2.86Å; E162-W166 WeakPolarHBondContact O-CB 3.29Å; E162-W166 PolarHBondContact O-N 2.79Å
163C98.7Very high98.4Very high0 Ų060.5 Ų60.50%029%0.286CS..Hα-helixtrans-58.6-47.9179.4-172.40000111.5M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.39Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.19Å; C100-C163 PolarHBondContact N-SG 3.27Å; C100-C163 WeakPolarHBondContact SG-CB 3.43Å; C100-C163 PolarHBondContact SG-O 3.48Å; C100-C163 VanDerWaalsContact SG-O 3.41Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.87Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.3Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 2.93Å
164V98.8Very high98.4Very high6 Ų655.3 Ų55.34%0.03626%0.262CS..Hα-helixtrans-68.8-41.2-179.4172.60000110.9C100 V102 G106 L108 L159 G161 E162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.31Å; V102-V164 HydrophobicContact CG1-CB 4.46Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.36Å; L108-V164 HydrophobicContact CB-CG2 4.08Å; L108-V164 HydrophobicContact CD1-CG2 3.83Å; L159-V164 WeakPolarHBondContact O-CG2 3.39Å; G161-V164 PolarHBondContact O-N 3.41Å; E162-V164 VanDerWaalsContact C-N 3.35Å; E162-V164 PolarHBondContact O-N 2.8Å; V164-L167 PolarHBondContact O-N 2.97Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 2.94Å; V164-R168 PolarHBondContact O-N 3.04Å
165E98.6Very high98.3Very high127 Ų12753.9 Ų53.959%0.59325%0.254SS*.Hα-helixtrans-62-47.8178.1-70.4178.1176.200111.9G161 E162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.35Å; G161-E165 PolarHBondContact O-N 2.99Å; E162-E165 PolarHBondContact O-N 2.86Å; E165-R168 PolarHBondContact O-N 3.28Å; E165-R169 PolarHBondContact O-N 3.47Å
166W98.5Very high98.2Very high52 Ų5259.9 Ų59.920%0.19728%0.281CS..Hα-helixtrans-66-42.3177-81.2108.9000112.1M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.47Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.15Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CH2 3.9Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.92Å; Y58-W166 HydrophobicContact CE2-CZ3 3.92Å; E162-W166 WeakPolarHBondContact O-CB 3.29Å; E162-W166 PolarHBondContact O-N 2.79Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.93Å; W166-R169 WeakPolarHBondContact O-CB 3.35Å; W166-R169 PolarHBondContact O-N 2.79Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.43Å; W166-Y170 AromaticContact CE3-CE1 3.49Å; W166-Y170 HydrophobicContact CE3-CE1 3.49Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.49Å; W166-Y170 HydrophobicContact CE3-CE2 4.37Å; W166-Y170 AromaticContact CE3-CZ 3.46Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.46Å; W166-Y170 AromaticContact CZ3-CE1 3.91Å; W166-Y170 HydrophobicContact CZ3-CE1 3.91Å; W166-Y170 VanDerWaalsContact O-CD2 3.28Å; W166-Y170 WeakPolarHBondContact O-CD2 3.22Å; W166-Y170 PolarHBondContact O-N 3.1Å
167L98.8Very high98.1Very high0 Ų058.5 Ų58.50%028%0.28CS..Hα-helixtrans-58.4-45.1175.6174.453.3000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.01Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.45Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.25Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.95Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.23Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 2.93Å; V164-L167 PolarHBondContact O-N 2.97Å; L167-R169 PolarHBondContact O-N 2.86Å; L167-Y170 PolarHBondContact O-N 2.73Å; L167-L171 HydrophobicContact CD1-CD1 3.93Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.35Å
168R98.4Very high98Very high120 Ų12055.6 Ų55.645%0.45326%0.255SS..Hα-helixtrans-60.9-43.4176-72.4175.1-173.5175.63.8112.3G106 V164 E165 W166 Y170 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.31Å; G106-R168 VanDerWaalsContact O-CZ 3.22Å; G106-R168 PolarHBondContact O-NE 2.96Å; G106-R168 PolarHBondContact O-NH2 2.82Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 2.94Å; V164-R168 PolarHBondContact O-N 3.04Å; E165-R168 PolarHBondContact O-N 3.28Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.93Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 2.72Å; R168-L171 PolarHBondContact O-N 2.9Å; R168-E172 PolarHBondContact O-N 2.81Å
169R98.3Very high97.9Very high116 Ų11658.3 Ų58.344%0.43827%0.27SS..Hα-helixtrans-59.9-45.2175.7177.8177.5173.298.1-6.5111.2E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.76Å; E54-R169 IonicContact OE1-NE 2.74Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 2.93Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 IonicContact OE2-CZ 3.69Å; E54-R169 IonicContact OE2-NE 2.75Å; E54-R169 PolarHBondContact OE2-NE 2.9Å; E54-R169 IonicContact OE2-NH2 3.84Å; E54-R169 PolarHBondContact OE2-NH2 3.22Å; E165-R169 PolarHBondContact O-N 3.47Å; W166-R169 WeakPolarHBondContact O-CB 3.35Å; W166-R169 PolarHBondContact O-N 2.79Å; L167-R169 PolarHBondContact O-N 2.86Å; R169-E172 PolarHBondContact O-N 3.41Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.41Å; R169-N173 PolarHBondContact O-N 3.48Å; R169-N173 PolarHBondContact O-ND2 3.22Å; R169-N173 PolarHBondContact O-OD1 3.4Å
170Y98.4Very high97.8Very high2 Ų263.6 Ų63.61%0.00829%0.29CS..Hα-helixtrans-65.2-39.6178.4-61.7-26.2000112.6M4 V27 L32 W50 I51 Y58 W166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å; V27-Y170 HydrophobicContact CG2-CD2 3.98Å; V27-Y170 HydrophobicContact CG2-CG 4.5Å; L32-Y170 HydrophobicContact CD2-CD2 3.82Å; L32-Y170 HydrophobicContact CD2-CE2 3.58Å; W50-Y170 HydrophobicContact CE3-CD1 4.38Å; W50-Y170 HydrophobicContact CH2-CG 4.21Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.32Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; I51-Y170 HydrophobicContact CD1-CD1 3.84Å; I51-Y170 HydrophobicContact CD1-CE1 3.22Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.27Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.34Å; Y58-Y170 PolarHBondContact OH-OH 3.07Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.43Å; W166-Y170 AromaticContact CE3-CE1 3.49Å; W166-Y170 HydrophobicContact CE3-CE1 3.49Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.49Å; W166-Y170 HydrophobicContact CE3-CE2 4.37Å; W166-Y170 AromaticContact CE3-CZ 3.46Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.46Å; W166-Y170 AromaticContact CZ3-CE1 3.91Å; W166-Y170 HydrophobicContact CZ3-CE1 3.91Å; W166-Y170 VanDerWaalsContact O-CD2 3.28Å; W166-Y170 WeakPolarHBondContact O-CD2 3.22Å; W166-Y170 PolarHBondContact O-N 3.1Å; L167-Y170 PolarHBondContact O-N 2.73Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 2.72Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 2.93Å; Y170-N173 PolarHBondContact O-N 3.46Å; Y170-G174 PolarHBondContact O-N 3.32Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å
171L98.4Very high97.8Very high16 Ų1660.8 Ų60.88%0.08428%0.282CS..Hα-helixtrans-63.3-37175.3-70.9169.5000112.7H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.3Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; L167-L171 HydrophobicContact CD1-CD1 3.93Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.35Å; R168-L171 PolarHBondContact O-N 2.9Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.45Å; L171-K175 WeakPolarHBondContact O-CB 3.27Å; L171-K175 PolarHBondContact O-N 3.47Å; L171-K175 VanDerWaalsContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.09Å; L171-L178 HydrophobicContact CD2-CD1 4.35Å; L171-Q179 PolarHBondContact O-NE2 2.62Å
172E98.1Very high97.8Very high104 Ų10461.5 Ų61.549%0.48628%0.281SS..Hα-helixtrans-71-48.9174.5-178.655.5-143.500111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.81Å; R169-E172 PolarHBondContact O-N 3.41Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 2.93Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.45Å; E172-K175 WeakPolarHBondContact O-CB 3.28Å; E172-K175 WeakPolarHBondContact O-CG 3.27Å; E172-K175 PolarHBondContact O-N 2.78Å; E172-K175 IonicContact OE1-NZ 3.58Å; E172-K175 PolarHBondContact OE1-NZ 2.8Å
173N97.9Very high97.8Very high50 Ų5059.7 Ų59.727%0.26728%0.278SS..Hα-helixtrans-59.4-40.5179.7-73.3-7.7000112.5W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.46Å; Q53-N173 PolarHBondContact NE2-ND2 3.46Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; E54-N173 PolarHBondContact OE1-ND2 3.4Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.41Å; R169-N173 PolarHBondContact O-N 3.48Å; R169-N173 PolarHBondContact O-ND2 3.22Å; R169-N173 PolarHBondContact O-OD1 3.4Å; Y170-N173 PolarHBondContact O-N 3.46Å
174G97.6Very high97.8Very high3 Ų360.1 Ų60.13%0.03128%0.281CS..THydrogen-bonded Turntrans-100.513.8-176.700000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.32Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.45Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.49Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 CarbonylContact O-C 3.57Å; G174-T177 WeakPolarHBondContact O-CA 3.14Å; G174-T177 PolarHBondContact O-N 3.25Å; G174-T177 PolarHBondContact O-OG1 3.48Å; G174-L178 PolarHBondContact O-N 3.08Å
175K96.9Very high97.8Very high103 Ų10367.2 Ų67.245%0.44831%0.311SS..Hα-helixtrans-51.5-37.5-168.466.1-174.1170.1-162.30115.4L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.45Å; L171-K175 WeakPolarHBondContact O-CB 3.27Å; L171-K175 PolarHBondContact O-N 3.47Å; L171-K175 VanDerWaalsContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CB 3.28Å; E172-K175 WeakPolarHBondContact O-CG 3.27Å; E172-K175 PolarHBondContact O-N 2.78Å; E172-K175 IonicContact OE1-NZ 3.58Å; E172-K175 PolarHBondContact OE1-NZ 2.8Å; K175-T177 PolarHBondContact O-N 3.22Å; K175-T177 VanDerWaalsContact O-N 3.15Å; K175-Q179 WeakPolarHBondContact O-CB 3.4Å; K175-Q179 PolarHBondContact O-N 3.37Å
176E95.7Very high97.8Very high158 Ų15862.9 Ų62.974%0.73829%0.293SS*.Hα-helixtrans-62.3-24.2179.7-62.6-174.4168.600112.9G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.49Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 PolarHBondContact O-NH1 2.68Å
177T95.4Very high97.8Very high41 Ų4164.2 Ų64.225%0.25230%0.302SS..Hα-helixtrans-106.6-64.117955.90000110.5G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.57Å; G174-T177 WeakPolarHBondContact O-CA 3.14Å; G174-T177 PolarHBondContact O-N 3.25Å; G174-T177 PolarHBondContact O-OG1 3.48Å; K175-T177 PolarHBondContact O-N 3.22Å; K175-T177 VanDerWaalsContact O-N 3.15Å; T177-Q179 VanDerWaalsContact C-N 3.31Å; T177-Q179 PolarHBondContact O-N 3.17Å; T177-R180 WeakPolarHBondContact O-CB 3.46Å; T177-R180 PolarHBondContact O-N 2.7Å; T177-R238 VanDerWaalsContact CB-NH1 3.29Å; T177-R238 PolarHBondContact O-NH1 3.28Å; T177-R238 PolarHBondContact O-NH2 3.12Å
178L96.5Very high97.8Very high4 Ų465.2 Ų65.22%0.02131%0.308CS..Hα-helixtrans-64.1-30.2-168.5-63.4174.2000114.1V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.31Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.09Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CH2-CD1 4.16Å; W50-L178 HydrophobicContact CZ2-CD1 3.74Å; W50-L178 HydrophobicContact CZ2-CD2 4.11Å; W50-L178 HydrophobicContact CZ2-CG 4.3Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å; L171-L178 HydrophobicContact CD2-CB 4.09Å; L171-L178 HydrophobicContact CD2-CD1 4.35Å; G174-L178 PolarHBondContact O-N 3.08Å
179Q96.2Very high97.8Very high111 Ų11161.1 Ų61.152%0.51930%0.296SS..THydrogen-bonded Turntrans-979.5178.6-57.3-176.634.700112.6L171 K175 T177L171-Q179 PolarHBondContact O-NE2 2.62Å; K175-Q179 WeakPolarHBondContact O-CB 3.4Å; K175-Q179 PolarHBondContact O-N 3.37Å; T177-Q179 VanDerWaalsContact C-N 3.31Å; T177-Q179 PolarHBondContact O-N 3.17Å
180R97.2Very high97.8Very high112 Ų11258 Ų5842%0.42329%0.286SS..  trans-106.6120.5177.8-168.8-176.476.3-138.55.6110.1E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 2.68Å; T177-R180 WeakPolarHBondContact O-CB 3.46Å; T177-R180 PolarHBondContact O-N 2.7Å; R180-D182 IonicContact CZ-OD1 3.58Å; R180-D182 IonicContact CZ-OD2 3.79Å; R180-D182 IonicContact NE-OD1 2.8Å; R180-D182 PolarHBondContact NE-OD1 2.82Å; R180-D182 IonicContact NE-OD2 3.62Å; R180-D182 IonicContact NH2-OD1 3.49Å; R180-D182 PolarHBondContact NH2-OD1 2.94Å; R180-D182 IonicContact NH2-OD2 3.03Å; R180-D182 PolarHBondContact NH2-OD2 2.93Å; R180-Y208 WeakPolarHBondContact O-CD1 3.48Å
181A98.2Very high97.8Very high30 Ų3061.7 Ų61.725%0.24830%0.304CS..  trans-87.7126.4166.400000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.6Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.28Å; A181-E263 HydrophobicContact CB-CG 3.71Å; A181-E263 WeakPolarHBondContact CB-OE1 3.44Å
182D98.4Very high97.7Very high35 Ų3565.8 Ų65.819%0.18733%0.331CS..BIsolated β-bridgetrans-97.3114.9174.3-67-35000107.6R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.58Å; R180-D182 IonicContact CZ-OD2 3.79Å; R180-D182 IonicContact NE-OD1 2.8Å; R180-D182 PolarHBondContact NE-OD1 2.82Å; R180-D182 IonicContact NE-OD2 3.62Å; R180-D182 IonicContact NH2-OD1 3.49Å; R180-D182 PolarHBondContact NH2-OD1 2.94Å; R180-D182 IonicContact NH2-OD2 3.03Å; R180-D182 PolarHBondContact NH2-OD2 2.93Å; D182-F207 CarbonylContact O-C 3.59Å; D182-F207 WeakPolarHBondContact O-CA 3.02Å; D182-F207 WeakPolarHBondContact O-CB 3.36Å; D182-Y208 PolarHBondContact N-O 2.81Å; D182-Y208 PolarHBondContact O-N 2.94Å; D182-H262 PolarHBondContact O-CE1 3.03Å
183P98.6Very high97.5Very high64 Ų6465.4 Ų65.442%0.41633%0.331SS..  trans-70.6149.7-176.425.8-32.9000112.5K185 L265P183-K185 PolarHBondContact O-N 3.26Å; P183-L265 HydrophobicContact CB-CD2 3.92Å; P183-L265 HydrophobicContact CB-CG 4.44Å
184P98.8Very high97.4Very high8 Ų865.5 Ų65.55%0.05234%0.336CS..  trans-67.4132.8179.428.4-35.5000112T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.18Å; P184-T186 PolarHBondContact O-N 3.02Å; P184-A204 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.92Å; P184-H262 HydrophobicContact CG-CB 4.02Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.25Å
185K98.8Very high97.2Very high156 Ų15672.6 Ų72.668%0.67837%0.373SS*.EExtended strand (participates in β ladder)trans-78114.6163-62.9173.4-172.8169.90107.7P183 L205P183-K185 PolarHBondContact O-N 3.26Å; K185-L205 PolarHBondContact N-O 3.47Å; K185-L205 PolarHBondContact O-N 3.38Å
186T98.8Very high97.1Very high35 Ų3574.7 Ų74.722%0.21538%0.384CS..EExtended strand (participates in β ladder)trans-114.9142.6-171.1510000112P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.18Å; P184-T186 PolarHBondContact O-N 3.02Å; T186-W203 WeakPolarHBondContact CA-O 3.45Å; T186-A204 HydrophobicContact CG2-CB 4.29Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.06Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.37Å; T186-L269 WeakPolarHBondContact OG1-CD1 3.42Å
187H98.6Very high97.1Very high80 Ų8071.5 Ų71.537%0.3737%0.369SS..EExtended strand (participates in β ladder)trans-159.2160.5172.763.2-77.5000110.1W203H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.45Å; H187-W203 AromaticContact CE1-CD1 4Å; H187-W203 AromaticContact CE1-CG 3.73Å; H187-W203 PolarHBondContact N-O 3Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.72Å; H187-W203 PolarHBondContact O-N 2.96Å
188V98.8Very high97.2Very high22 Ų2269.6 Ų69.613%0.13336%0.358CS..EExtended strand (participates in β ladder)trans-111.8130.8175.3-179.60000108.9L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.37Å; V188-L200 HydrophobicContact CG1-CD2 4.38Å; V188-R201 CarbonylContact C-O 3.6Å; V188-R201 WeakPolarHBondContact CA-O 3.2Å; V188-C202 HydrophobicContact CG2-CB 4.49Å; V188-W216 HydrophobicContact CG1-CH2 3.86Å; V188-W216 HydrophobicContact CG1-CZ2 4.23Å; V188-W216 HydrophobicContact CG2-CH2 4.2Å; V188-L271 HydrophobicContact CG2-CB 3.89Å; V188-W273 HydrophobicContact CG1-CB 3.94Å
189T98.6Very high97.3Very high34 Ų3470.4 Ų70.421%0.20936%0.363CS..EExtended strand (participates in β ladder)trans-107148.1170.965.30000110.5H191 L200 R201T189-H191 PolarHBondContact OG1-NE2 3.13Å; T189-L200 WeakPolarHBondContact O-CA 3.23Å; T189-R201 PolarHBondContact N-O 2.84Å; T189-R201 PolarHBondContact O-N 2.02Å
190H98.1Very high97.5Very high49 Ų4965.1 Ų65.123%0.22734%0.338CS..EExtended strand (participates in β ladder)trans-118.5128.3179.8171.2-93.9000109.7A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.44Å; H190-T199 WeakPolarHBondContact CA-O 3.38Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 3.93Å; H190-W273 HydrophobicContact CB-CD2 3.9Å; H190-W273 VanDerWaalsContact CB-CE2 3.49Å; H190-W273 HydrophobicContact CB-CG 3.99Å; H190-W273 HydrophobicContact CB-CZ2 4.03Å; H190-W273 VanDerWaalsContact CB-NE1 3.33Å; H190-W273 AromaticContact CG-CE2 3.77Å; H190-W273 AromaticContact CG-CZ2 3.86Å; H190-W273 AromaticContact ND1-CZ2 3.91Å
191H97.3Very high97.5Very high81 Ų8162.3 Ų62.338%0.37533%0.328SS..EExtended strand (participates in β ladder)trans-131.2104.9-178.7-56.9-75.9000109.8T189 I193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 3.13Å; H191-I193 PolarHBondContact O-N 3.49Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.32Å; H191-T199 PolarHBondContact N-O 2.87Å; H191-T199 PolarHBondContact O-N 3.46Å; H191-R201 PolarHBondContact CD2-NH1 2.79Å; H191-R201 PolarHBondContact NE2-NH1 3Å
192P96.4Very high97.6Very high101 Ų10160.9 Ų60.966%0.65632%0.316SS*.EExtended strand (participates in β ladder)trans-57.2131.6173.3-22.532.5000111.2
193I95.4Very high97.6Very high96 Ų9661.5 Ų61.549%0.49232%0.315SS..  trans-101.8-42.6174.1-59.6162.9000109.6H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.49Å; I193-E197 PolarHBondContact N-O 2.98Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.45Å; I193-V247 HydrophobicContact CD1-CG1 3.99Å; I193-V247 HydrophobicContact CD1-CG2 4.02Å
194S95.4Very high97.6Very high52 Ų5258.4 Ų58.436%0.36430%0.296SS..SBendtrans-148.7-178.3178.572.20000110.5H196 E197S194-H196 PolarHBondContact O-N 2.83Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 2.82Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; S194-E197 PolarHBondContact N-O 2.99Å; S194-E197 VanDerWaalsContact N-O 3.09Å; S194-E197 PolarHBondContact OG-N 2.9Å
195D92.8Very high97.6Very high153 Ų15360.7 Ų60.782%0.81831%0.307SS*.SBendtrans-65.1-10.4172.3-65.6-20.7000113.4
196H95.1Very high97.6Very high147 Ų14754.3 Ų54.368%0.68129%0.286SS*.SBendtrans-116.1-16.7-175.3-55.9-45.9000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 2.83Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 2.82Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; H196-P249 CarbonylContact O-C 3.55Å; H196-P249 WeakPolarHBondContact O-CA 3.47Å; H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 2.8Å
197E96.6Very high97.6Very high91 Ų9152.7 Ų52.743%0.42528%0.276SS..EExtended strand (participates in β ladder)trans-144.2146.4-170.1-67.1-178.3155.200112.5I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.98Å; S194-E197 PolarHBondContact N-O 2.99Å; S194-E197 VanDerWaalsContact N-O 3.09Å; S194-E197 PolarHBondContact OG-N 2.9Å; E197-V247 HydrophobicContact CB-CG1 4.01Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.16Å; E197-S250 PolarHBondContact N-OG 3.33Å
198A97.6Very high97.6Very high0 Ų049 Ų490%026%0.259CS..EExtended strand (participates in β ladder)trans-136.5155.3171.400000111.2H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.44Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 WeakPolarHBondContact O-CA 3.32Å; A198-V247 WeakPolarHBondContact O-CA 3.36Å; A198-V248 PolarHBondContact N-O 3.34Å; A198-V248 PolarHBondContact O-N 3.06Å
199T98.5Very high97.6Very high22 Ų2248.8 Ų48.814%0.13526%0.258CS..EExtended strand (participates in β ladder)trans-91.1125.3168.2-53.10000109.9H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.38Å; H191-T199 PolarHBondContact N-O 2.87Å; H191-T199 PolarHBondContact O-N 3.46Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.45Å; T199-A245 HydrophobicContact CG2-CB 3.85Å; T199-V246 WeakPolarHBondContact CA-O 3.31Å
200L98.8Very high97.6Very high0 Ų048.1 Ų48.10%026%0.255CS..EExtended strand (participates in β ladder)trans-95.3124161.5-62.9-176.7000108.8V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.37Å; V188-L200 HydrophobicContact CG1-CD2 4.38Å; T189-L200 WeakPolarHBondContact O-CA 3.23Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.04Å; L200-W216 HydrophobicContact CD1-CZ3 4.2Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.33Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.9Å; L200-V246 PolarHBondContact O-N 3.29Å; L200-V248 HydrophobicContact CD1-CG1 3.96Å; L200-V248 HydrophobicContact CD1-CG2 4.04Å; L200-V248 HydrophobicContact CG-CG1 4.12Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.36Å; L200-Y256 HydrophobicContact CD1-CG 4.48Å; L200-W273 HydrophobicContact CD2-CB 3.89Å; L200-W273 HydrophobicContact CD2-CG 4.16Å
201R98.8Very high97.6Very high53 Ų5352.7 Ų52.720%0.228%0.277CS..EExtended strand (participates in β ladder)trans-119117.3177-175.5178.7-65.3113.40.3110.3V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.6Å; V188-R201 WeakPolarHBondContact CA-O 3.2Å; T189-R201 PolarHBondContact N-O 2.84Å; T189-R201 PolarHBondContact O-N 2.02Å; H191-R201 PolarHBondContact CD2-NH1 2.79Å; H191-R201 PolarHBondContact NE2-NH1 3Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A245 HydrophobicContact CB-CB 4.13Å; R201-A245 HydrophobicContact CG-CB 4.18Å
202C98.8Very high97.6Very high0 Ų049.4 Ų49.40%026%0.262CS..EExtended strand (participates in β ladder)trans-90.3122.4174.2-172.90000109.8V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.49Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; C202-W243 CarbonylContact O-C 3.55Å; C202-W243 WeakPolarHBondContact O-CA 3.47Å; C202-W243 VanDerWaalsContact O-CB 3.24Å; C202-W243 WeakPolarHBondContact O-CB 3.35Å; C202-A244 PolarHBondContact N-O 2.88Å; C202-A244 PolarHBondContact O-N 3.23Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.48Å; C202-C258 WeakPolarHBondContact SG-CB 3.47Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.61Å
203W98.8Very high97.7Very high47 Ų4747.3 Ų47.318%0.17825%0.247CC..EExtended strand (participates in β ladder)trans-103.9142.3179.7-71.390.5000111.1T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.45Å; H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.45Å; H187-W203 AromaticContact CE1-CD1 4Å; H187-W203 AromaticContact CE1-CG 3.73Å; H187-W203 PolarHBondContact N-O 3Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.72Å; H187-W203 PolarHBondContact O-N 2.96Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.37Å; W203-W243 HydrophobicContact CD2-CB 3.97Å; W203-W243 HydrophobicContact CE3-CB 3.9Å; W203-W243 AromaticContact CE3-CD1 3.96Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.61Å; W203-W243 HydrophobicContact CH2-CG 4.27Å; W203-W243 HydrophobicContact CZ3-CB 4.29Å; W203-W243 AromaticContact CZ3-CD1 3.46Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.46Å; W203-W243 HydrophobicContact CZ3-CG 4.16Å
204A98.9Very high97.9Very high0 Ų043.1 Ų43.10%023%0.226CC..EExtended strand (participates in β ladder)trans-126123162.300000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.85Å; T186-A204 HydrophobicContact CG2-CB 4.29Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.32Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.11Å; A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.31Å; A204-K242 PolarHBondContact N-O 3.38Å; A204-K242 PolarHBondContact O-N 3.1Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98Very high55 Ų5542.5 Ų42.529%0.28822%0.22SC..EExtended strand (participates in β ladder)trans-130.4149.2-175.4-59.2176.9000111.1K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.47Å; K185-L205 PolarHBondContact O-N 3.38Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.37Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.4Å; L205-Q241 HydrophobicContact CD2-CB 3.56Å
206G98.5Very high98.3Very high23 Ų2335.3 Ų35.324%0.23718%0.181CC..EExtended strand (participates in β ladder)trans70.428167.800000114T239 F240G206-T239 WeakPolarHBondContact CA-OG1 2.93Å; G206-F240 PolarHBondContact N-O 3.36Å
207F98.8Very high98.5Very high0 Ų030.2 Ų30.20%016%0.158CC..EExtended strand (participates in β ladder)trans-99.9153.2-179.160.8-88.5000112.8D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.59Å; D182-F207 WeakPolarHBondContact O-CA 3.02Å; D182-F207 WeakPolarHBondContact O-CB 3.36Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.32Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.4Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.28Å; F207-I212 HydrophobicContact CD1-CD1 3.88Å; F207-I212 HydrophobicContact CD2-CB 4.26Å; F207-I212 HydrophobicContact CD2-CD1 3.97Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.48Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.92Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.59Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.16Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; F207-T239 CarbonylContact O-C 3.54Å; F207-T239 WeakPolarHBondContact O-CA 3.12Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.46Å; F207-F240 HydrophobicContact CD2-CB 3.93Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 WeakPolarHBondContact CE1-O 3.31Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.29Å; F207-F240 PolarHBondContact O-N 3.13Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.78Å
208Y98.6Very high98.6Very high3 Ų329.3 Ų29.31%0.01215%0.151CC..BIsolated β-bridgetrans-149.4137.4171.6177.2-82.1000108.2D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.82Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.41Å; T30-Y208 PolarHBondContact OG1-OH 2.92Å; R180-Y208 WeakPolarHBondContact O-CD1 3.48Å; A181-Y208 CarbonylContact C-O 3.6Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.28Å; D182-Y208 PolarHBondContact N-O 2.81Å; D182-Y208 PolarHBondContact O-N 2.94Å; Y208-R238 HydrophobicContact CD2-CG 3.87Å; Y208-R238 HydrophobicContact CE2-CG 4.05Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; Y208-H262 PolarHBondContact O-CE1 2.8Å; Y208-H262 PolarHBondContact O-NE2 3.49Å
209P98.4Very high98.5Very high18 Ų1834.1 Ų34.112%0.11718%0.176CC..SBendcis-70.6-177.90.129.7-37.2000113.9D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.34Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.28Å; P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 2.97Å; P209-H262 PolarHBondContact O-NE2 3.27Å; P209-E263 VanDerWaalsContact CD-CD 3.47Å; P209-E263 WeakPolarHBondContact CD-OE1 3.18Å; P209-E263 HydrophobicContact CG-CG 4.02Å; P209-E263 WeakPolarHBondContact CG-OE1 3.45Å
210A98.4Very high98.3Very high19 Ų1935.3 Ų35.316%0.15719%0.193CC..SBendtrans-70.8-23.6-176.400000113.8D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 PolarHBondContact OD2-N 3.17Å; A210-I212 PolarHBondContact O-N 3.22Å; A210-T232 HydrophobicContact CB-CG2 4.34Å; A210-F240 HydrophobicContact CB-CD1 3.78Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.84Å; A210-F240 HydrophobicContact CB-CZ 3.65Å
211E98.5Very high98.3Very high146 Ų14642.2 Ų42.268%0.68223%0.225SC*.  trans-66.5118.5-178.8-173.357.6-142.600110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 2.97Å; E211-H262 PolarHBondContact O-CD2 3.44Å; E211-H262 VanDerWaalsContact O-CD2 3.31Å
212I98.7Very high98.2Very high12 Ų1244 Ų446%0.06224%0.239CC..  trans-154.2143.3-178-163.3171.8000109.7P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; F207-I212 HydrophobicContact CD1-CD1 3.88Å; F207-I212 HydrophobicContact CD2-CB 4.26Å; F207-I212 HydrophobicContact CD2-CD1 3.97Å; F207-I212 HydrophobicContact CE1-CD1 3.8Å; F207-I212 HydrophobicContact CE1-CG2 4.48Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.92Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.59Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.16Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; A210-I212 PolarHBondContact O-N 3.22Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.58Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.07Å; I212-K242 HydrophobicContact CG2-CB 4.33Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.19Å; I212-H262 HydrophobicContact CD1-CB 4.43Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.6Very high98.1Very high57 Ų5745.4 Ų45.435%0.3525%0.245SC..EExtended strand (participates in β ladder)trans-113.7123.5172.6-60.70000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4Å; T213-V260 WeakPolarHBondContact O-CA 3.36Å; T213-Q261 PolarHBondContact N-O 3.13Å; T213-Q261 PolarHBondContact O-N 3.14Å
214L98.6Very high97.9Very high7 Ų748.3 Ų48.34%0.03727%0.269CS..EExtended strand (participates in β ladder)trans-119121.4172.3-86.663.6000108.2A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.11Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.58Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.07Å; L214-L229 HydrophobicContact CB-CD1 4.3Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.39Å; L214-A244 HydrophobicContact CB-CB 4.04Å; L214-A244 HydrophobicContact CD2-CB 4.35Å; L214-H259 WeakPolarHBondContact CA-O 3.3Å; L214-V260 HydrophobicContact CD1-CG1 4.13Å; L214-V260 HydrophobicContact CG-CG2 4.35Å
215T98.6Very high97.8Very high39 Ų3957.5 Ų57.524%0.23931%0.311CS..EExtended strand (participates in β ladder)trans-132.2146.6176.157.30000111.3T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4Å; T215-C258 CarbonylContact O-C 3.56Å; T215-C258 WeakPolarHBondContact O-CA 3.31Å; T215-H259 PolarHBondContact N-O 3Å; T215-H259 PolarHBondContact O-N 3.02Å
216W98.7Very high97.5Very high2 Ų260.3 Ų60.31%0.00833%0.327CS..EExtended strand (participates in β ladder)trans-101.2137.1168.1-83105.2000109.8V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.86Å; V188-W216 HydrophobicContact CG1-CZ2 4.23Å; V188-W216 HydrophobicContact CG2-CH2 4.2Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.04Å; L200-W216 HydrophobicContact CD1-CZ3 4.2Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; W216-Q223 HydrophobicContact CB-CB 4.35Å; W216-Q223 PolarHBondContact O-N 2.92Å; W216-A244 PolarHBondContact NE1-O 2.67Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.47Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.1Å; W216-V246 HydrophobicContact CG-CB 4.39Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.78Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; W216-T257 WeakPolarHBondContact CA-O 3.49Å; W216-C258 HydrophobicContact CD2-CB 4.17Å; W216-C258 HydrophobicContact CE3-CB 4.13Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.04Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å
217Q98.6Very high97.5Very high41 Ų4160.3 Ų60.319%0.19232%0.322CS..EExtended strand (participates in β ladder)trans-119.5144.2170.9-69.9-174.2-10.400110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.6Å; Q217-E221 WeakPolarHBondContact CA-O 3.41Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.28Å; Q217-D222 PolarHBondContact NE2-OD1 3.33Å; Q217-Y256 CarbonylContact O-C 3.51Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.44Å; Q217-T257 PolarHBondContact N-O 3.27Å; Q217-T257 PolarHBondContact O-N 2.99Å; Q217-H259 PolarHBondContact OE1-CE1 3.25Å; Q217-H259 PolarHBondContact OE1-NE2 2.98Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.15Å
218R98.2Very high97.5Very high72 Ų7265.9 Ų65.927%0.27235%0.348SS..EExtended strand (participates in β ladder)trans-115.7119.6167.3-176.2-171.7-175.4-179.90.8108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.27Å; R218-E221 PolarHBondContact N-O 2.88Å; R218-E221 PolarHBondContact O-N 3.22Å; R218-Q223 HydrophobicContact CB-CG 4Å; R218-E252 IonicContact CZ-OE2 3.26Å; R218-E252 IonicContact NE-OE2 2.67Å; R218-E252 IonicContact NH2-OE1 2.79Å; R218-E252 IonicContact NH2-OE2 3.37Å; R218-E252 PolarHBondContact NH2-OE2 2.96Å; R218-R255 WeakPolarHBondContact CA-O 3.36Å; R218-R255 HydrophobicContact CG-CB 4.41Å; R218-Y256 HydrophobicContact CB-CD1 4.09Å; R218-Y256 HydrophobicContact CB-CE1 3.86Å; R218-Y256 WeakPolarHBondContact CD-OH 3.49Å; R218-Y256 HydrophobicContact CG-CD1 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.06Å; R218-Y256 HydrophobicContact CG-CE2 4.07Å
219D97.1Very high97.4Very high101 Ų10170 Ų7054%0.5437%0.37SS..THydrogen-bonded Turntrans51.228.9-175-52.3-49000114.1R255D219-R255 PolarHBondContact N-O 2.86Å; D219-R255 IonicContact OD1-NE 2.74Å; D219-R255 PolarHBondContact OD1-NE 2.9Å; D219-R255 IonicContact OD2-CZ 3.66Å; D219-R255 IonicContact OD2-NE 3.39Å; D219-R255 PolarHBondContact OD2-NE 3.35Å; D219-R255 IonicContact OD2-NH2 3.31Å; D219-R255 PolarHBondContact OD2-NH2 2.84Å
220G94.3Very high97.4Very high47 Ų4770.7 Ų70.749%0.48537%0.374SS..THydrogen-bonded Turntrans91.2-1.8-177.900000115.6R218R218-G220 PolarHBondContact O-N 3.27Å
221E97.6Very high97.4Very high144 Ų14478 Ų7867%0.67340%0.404SS*.EExtended strand (participates in β ladder)trans-99128.9177.6-63.3-171.3171.600112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.6Å; Q217-E221 WeakPolarHBondContact CA-O 3.41Å; R218-E221 PolarHBondContact N-O 2.88Å; R218-E221 PolarHBondContact O-N 3.22Å; E221-Q223 PolarHBondContact O-N 2.66Å; E221-Q223 PolarHBondContact O-NE2 2.88Å
222D97.4Very high97.4Very high92 Ų9273.2 Ų73.249%0.49239%0.385SS..EExtended strand (participates in β ladder)trans-62.1132.5-179.1-71.9-17.7000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.28Å; Q217-D222 PolarHBondContact NE2-OD1 3.33Å
223Q97.2Very high97.4Very high29 Ų2977 Ų7714%0.13640%0.399CS..  trans-101.540.8-177.5-57.7-61.1-73.900112.1W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.35Å; W216-Q223 PolarHBondContact O-N 2.92Å; R218-Q223 HydrophobicContact CB-CG 4Å; E221-Q223 PolarHBondContact O-N 2.66Å; E221-Q223 PolarHBondContact O-NE2 2.88Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 3.03Å; Q223-D226 PolarHBondContact O-N 3.26Å; Q223-T227 WeakPolarHBondContact O-CB 3.44Å; Q223-T227 PolarHBondContact O-N 3.3Å; Q223-T227 PolarHBondContact O-OG1 2.86Å; Q223-V246 HydrophobicContact CB-CG1 4.37Å; Q223-Y256 HydrophobicContact CG-CE1 4.44Å
224T94.6Very high97.4Very high108 Ų10878.7 Ų78.766%0.66341%0.411SS*.THydrogen-bonded Turntrans-58.8-36.7-169.5-49.90000113.9
225Q94.9Very high97.3Very high193 Ų19380.9 Ų80.990%0.90243%0.43SS*.THydrogen-bonded Turntrans-75.3-30.2-179.2-66.4-173.1-4.100112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 3.03Å
226D94.1Very high97.2Very high114 Ų11482.7 Ų82.761%0.6146%0.456SS*.THydrogen-bonded Turntrans-96.5-1.4-176.6-55.6-58.8000112.7Q223Q223-D226 PolarHBondContact O-N 3.26Å
227T97.5Very high97.1Very high23 Ų2387.7 Ų87.714%0.14148%0.483CS..  trans-91.1119.6179.5-62.30000110.7Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.44Å; Q223-T227 PolarHBondContact O-N 3.3Å; Q223-T227 PolarHBondContact O-OG1 2.86Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 2.83Å; T227-A244 HydrophobicContact CG2-CB 3.87Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.48Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.47Å
228E98.1Very high96.9Very high116 Ų11688.6 Ų88.654%0.54249%0.485SS..EExtended strand (participates in β ladder)trans-76111.5162.8-172.7-174.7-172.800108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.25Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.42Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.48Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.88Å; E228-A245 PolarHBondContact O-N 2.93Å
229L98.1Very high97Very high91 Ų9186 Ų8648%0.47648%0.477SS..EExtended strand (participates in β ladder)trans-118118.4-179-172.568.8000110.2L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.3Å; T227-L229 HydrophobicContact CG2-CB 4.4Å; T227-L229 PolarHBondContact O-N 2.83Å; L229-K242 HydrophobicContact CD1-CD 4.48Å; L229-A244 HydrophobicContact CD1-CB 3.63Å
230V97.9Very high97Very high32 Ų3282.5 Ų82.519%0.19446%0.457CS..PPolyproline II helixtrans-82.3154.1175.6-65.30000112.3K242 W243V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.43Å; V230-K242 PolarHBondContact O-NZ 2.79Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.99Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.19Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.78Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.39Å; V230-W243 PolarHBondContact N-O 3.16Å
231E98.1Very high97.3Very high171 Ų17182.4 Ų82.480%0.79944%0.444SS*.PPolyproline II helixtrans-55.9145.4166.6-68.9-174.1174.500111.1R233E231-R233 PolarHBondContact O-N 3.08Å
232T98.6Very high97.3Very high46 Ų4676.6 Ų76.628%0.28242%0.417SS..PPolyproline II helixtrans-66.5127.9172.3-57.30000108.2F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; A210-T232 HydrophobicContact CB-CG2 4.34Å; T232-F240 HydrophobicContact CG2-CB 3.8Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.13Å; T232-K242 WeakPolarHBondContact OG1-CD 3.49Å; T232-K242 PolarHBondContact OG1-NZ 3.15Å; T232-K242 VanDerWaalsContact OG1-NZ 3.15Å
233R98.5Very high97.4Very high92 Ų9273.4 Ų73.435%0.34740%0.398SS..EExtended strand (participates in β ladder)trans-126.4145.2-173.168.6-168.9-177-157.9-1.7111.5E231 F240 Q241E231-R233 PolarHBondContact O-N 3.08Å; R233-F240 WeakPolarHBondContact O-CA 3.45Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.08Å; R233-Q241 VanDerWaalsContact NE-NE2 3.13Å; R233-Q241 WeakPolarHBondContact O-CG 3.42Å; R233-Q241 PolarHBondContact O-N 3.31Å
234P98.3Very high97.4Very high93 Ų9372 Ų7260%0.60439%0.391SS*.EExtended strand (participates in β ladder)trans-69.8145.4179.829.2-34.9000111.1F240P234-F240 HydrophobicContact CB-CE1 4.37Å
235A97.8Very high97.6Very high52 Ų5267 Ų6743%0.4336%0.361SS..  trans-88.8-16.5172.100000112.9D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.39Å; A235-T239 WeakPolarHBondContact CB-O 3.35Å; A235-T239 WeakPolarHBondContact CB-OG1 3.48Å; A235-T239 PolarHBondContact N-O 3.01Å
236G96.1Very high97.8Very high77 Ų7758 Ų5879%0.79432%0.319SS*.SBendtrans95-5.2-179.800000114.6
237D96Very high98Very high108 Ų10856.2 Ų56.258%0.57831%0.312SS*.SBendtrans-11530.1-179.865.2-3.3000112.2A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.39Å; D237-T239 PolarHBondContact O-N 3.01Å; D237-T239 WeakPolarHBondContact OD1-CB 3.1Å; D237-T239 PolarHBondContact OD1-N 3.12Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 3.35Å
238R95.6Very high98Very high59 Ų5955.1 Ų55.122%0.22331%0.305CS..SBendtrans76-21.7-169.3-174.8-177.9176.1-130.8-9.6115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3.2Å; T177-R238 VanDerWaalsContact CB-NH1 3.29Å; T177-R238 PolarHBondContact O-NH1 3.28Å; T177-R238 PolarHBondContact O-NH2 3.12Å; Y208-R238 HydrophobicContact CD2-CG 3.87Å; Y208-R238 HydrophobicContact CE2-CG 4.05Å
239T98.4Very high98Very high17 Ų1751.6 Ų51.610%0.10429%0.293CS..  trans-85.3169.2-178.575.30000112.9G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 2.93Å; F207-T239 CarbonylContact O-C 3.54Å; F207-T239 WeakPolarHBondContact O-CA 3.12Å; A235-T239 WeakPolarHBondContact CB-O 3.35Å; A235-T239 WeakPolarHBondContact CB-OG1 3.48Å; A235-T239 PolarHBondContact N-O 3.01Å; D237-T239 PolarHBondContact O-N 3.01Å; D237-T239 WeakPolarHBondContact OD1-CB 3.1Å; D237-T239 PolarHBondContact OD1-N 3.12Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 3.35Å
240F98.8Very high97.9Very high28 Ų2850 Ų5012%0.12329%0.289CS..EExtended strand (participates in β ladder)trans-119163179.8-64.1-87.9000111.7D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.82Å; D29-F240 HydrophobicContact CB-CZ 3.8Å; G206-F240 PolarHBondContact N-O 3.36Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.46Å; F207-F240 HydrophobicContact CD2-CB 3.93Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 WeakPolarHBondContact CE1-O 3.31Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.29Å; F207-F240 PolarHBondContact O-N 3.13Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; A210-F240 HydrophobicContact CB-CD1 3.78Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.84Å; A210-F240 HydrophobicContact CB-CZ 3.65Å; T232-F240 HydrophobicContact CG2-CB 3.8Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.13Å; R233-F240 WeakPolarHBondContact O-CA 3.45Å; P234-F240 HydrophobicContact CB-CE1 4.37Å
241Q98.8Very high97.8Very high46 Ų4651.8 Ų51.822%0.21531%0.313CS..EExtended strand (participates in β ladder)trans-139.6146.4173.744.8166.3-16.500110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.31Å; L205-Q241 HydrophobicContact CD2-CB 3.56Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.08Å; R233-Q241 VanDerWaalsContact NE-NE2 3.13Å; R233-Q241 WeakPolarHBondContact O-CG 3.42Å; R233-Q241 PolarHBondContact O-N 3.31Å
242K98.8Very high97.8Very high22 Ų2246.1 Ų46.110%0.09629%0.287CS..EExtended strand (participates in β ladder)trans-151.3153.8177-162.7-176.5-171.668.70109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.38Å; A204-K242 PolarHBondContact O-N 3.1Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.33Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.39Å; L229-K242 HydrophobicContact CD1-CD 4.48Å; V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.43Å; V230-K242 PolarHBondContact O-NZ 2.79Å; T232-K242 WeakPolarHBondContact OG1-CD 3.49Å; T232-K242 PolarHBondContact OG1-NZ 3.15Å; T232-K242 VanDerWaalsContact OG1-NZ 3.15Å
243W98.8Very high97.7Very high24 Ų2445 Ų459%0.09128%0.279CS..EExtended strand (participates in β ladder)trans-142.5155.9168.359.7-99.1000111.4R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.15Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.55Å; C202-W243 WeakPolarHBondContact O-CA 3.47Å; C202-W243 VanDerWaalsContact O-CB 3.24Å; C202-W243 WeakPolarHBondContact O-CB 3.35Å; W203-W243 HydrophobicContact CD2-CB 3.97Å; W203-W243 HydrophobicContact CE3-CB 3.9Å; W203-W243 AromaticContact CE3-CD1 3.96Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.42Å; W203-W243 AromaticContact CH2-CD1 3.61Å; W203-W243 HydrophobicContact CH2-CG 4.27Å; W203-W243 HydrophobicContact CZ3-CB 4.29Å; W203-W243 AromaticContact CZ3-CD1 3.46Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.46Å; W203-W243 HydrophobicContact CZ3-CG 4.16Å; E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.25Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.42Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.99Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.19Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.78Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.39Å; V230-W243 PolarHBondContact N-O 3.16Å; W243-A245 HydrophobicContact CE3-CB 3.9Å; W243-A245 HydrophobicContact CZ3-CB 3.62Å
244A98.7Very high97.7Very high0 Ų045.8 Ų45.80%029%0.286CS..EExtended strand (participates in β ladder)trans-128.6132173.600000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.88Å; C202-A244 PolarHBondContact O-N 3.23Å; L214-A244 HydrophobicContact CB-CB 4.04Å; L214-A244 HydrophobicContact CD2-CB 4.35Å; W216-A244 PolarHBondContact NE1-O 2.67Å; T227-A244 HydrophobicContact CG2-CB 3.87Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.48Å; L229-A244 HydrophobicContact CD1-CB 3.63Å
245A98.6Very high97.7Very high3 Ų345.8 Ų45.83%0.02527%0.274CS..EExtended strand (participates in β ladder)trans-126.5146.2-179.500000112.1T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.85Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.33Å; R201-A245 HydrophobicContact CB-CB 4.13Å; R201-A245 HydrophobicContact CG-CB 4.18Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.48Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.88Å; E228-A245 PolarHBondContact O-N 2.93Å; W243-A245 HydrophobicContact CE3-CB 3.9Å; W243-A245 HydrophobicContact CZ3-CB 3.62Å
246V98.5Very high97.7Very high4 Ų443.8 Ų43.82%0.02426%0.255CS..EExtended strand (participates in β ladder)trans-131.5145.3173-72.90000109.1T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.31Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.9Å; L200-V246 PolarHBondContact O-N 3.29Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.47Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.1Å; W216-V246 HydrophobicContact CG-CB 4.39Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.78Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; Q223-V246 HydrophobicContact CB-CG1 4.37Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.47Å; V246-V248 HydrophobicContact CB-CG1 4.41Å; V246-V248 HydrophobicContact CG2-CG1 3.78Å; V246-Y256 HydrophobicContact CG2-CD1 4Å; V246-Y256 HydrophobicContact CG2-CE1 4.38Å
247V98.4Very high97.8Very high76 Ų7640.5 Ų40.546%0.46122%0.22SC..EExtended strand (participates in β ladder)trans-87.1128.8168.1-179.40000107.7I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.99Å; I193-V247 HydrophobicContact CD1-CG2 4.02Å; E197-V247 HydrophobicContact CB-CG1 4.01Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; A198-V247 WeakPolarHBondContact O-CA 3.36Å
248V97.8Very high97.9Very high0 Ų035.3 Ų35.30%019%0.192CC..EExtended strand (participates in β ladder)trans-126.9145.4-175.5-51.50000110.4E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.16Å; A198-V248 PolarHBondContact N-O 3.34Å; A198-V248 PolarHBondContact O-N 3.06Å; L200-V248 HydrophobicContact CD1-CG1 3.96Å; L200-V248 HydrophobicContact CD1-CG2 4.04Å; L200-V248 HydrophobicContact CG-CG1 4.12Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; V246-V248 HydrophobicContact CB-CG1 4.41Å; V246-V248 HydrophobicContact CG2-CG1 3.78Å; V248-E253 HydrophobicContact CG2-CG 4.04Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.64Å; V248-Y256 HydrophobicContact CG1-CE1 3.65Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å
249P97.7Very high98.1Very high43 Ų4334.2 Ų34.228%0.27919%0.19SC..EExtended strand (participates in β ladder)trans-63140.5170.4-20.232.3000111.4H196 G251 E252H196-P249 CarbonylContact O-C 3.55Å; H196-P249 WeakPolarHBondContact O-CA 3.47Å; P249-G251 PolarHBondContact O-N 2.92Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.44Å; P249-E252 PolarHBondContact O-N 3.41Å
250S95.7Very high98.1Very high58 Ų5833.4 Ų33.441%0.40619%0.185SC..THydrogen-bonded Turntrans-59.5129.1175.9-62.10000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 2.8Å; E197-S250 PolarHBondContact N-OG 3.33Å; S250-E253 WeakPolarHBondContact CA-OE1 3.45Å
251G95.5Very high98.1Very high68 Ų6837 Ų3770%0.70120%0.202SC*.THydrogen-bonded Turntrans89.9-5.8-176.100000114.7P249 E253P249-G251 PolarHBondContact O-N 2.92Å; G251-E253 WeakPolarHBondContact CA-OE2 3.33Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.22Å; G251-E253 PolarHBondContact N-OE2 3.32Å
252E97.7Very high98.1Very high52 Ų5235.7 Ų35.724%0.24320%0.196CC..  trans-100.84.8176-66.1-160.5-161.400113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.26Å; R218-E252 IonicContact NE-OE2 2.67Å; R218-E252 IonicContact NH2-OE1 2.79Å; R218-E252 IonicContact NH2-OE2 3.37Å; R218-E252 PolarHBondContact NH2-OE2 2.96Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.44Å; P249-E252 PolarHBondContact O-N 3.41Å; E252-Q254 PolarHBondContact O-N 3.08Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.24Å; E252-R255 PolarHBondContact O-N 2.9Å; E252-R255 IonicContact OE1-NH1 3.58Å; E252-R255 IonicContact OE2-CZ 3.87Å; E252-R255 IonicContact OE2-NE 3.27Å; E252-R255 IonicContact OE2-NH1 3.45Å; E252-R255 PolarHBondContact OE2-NH1 3.45Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.38Å
253E97.6Very high98Very high23 Ų2341 Ų4111%0.10722%0.221CC..G310 helixtrans-57.1-35.3-169.6-58.180.9-178.700112.6H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.93Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.36Å; V248-E253 HydrophobicContact CG2-CG 4.04Å; S250-E253 WeakPolarHBondContact CA-OE1 3.45Å; G251-E253 WeakPolarHBondContact CA-OE2 3.33Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.22Å; G251-E253 PolarHBondContact N-OE2 3.32Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 3.04Å; E253-Y256 PolarHBondContact O-N 3.43Å; E253-Y256 VanDerWaalsContact O-N 3.13Å; E253-W273 HydrophobicContact CB-CE3 3.67Å; E253-W273 HydrophobicContact CB-CZ3 4.19Å; E253-W273 HydrophobicContact CG-CE3 3.77Å; E253-W273 HydrophobicContact CG-CZ3 3.94Å
254Q97.5Very high98Very high108 Ų10840.8 Ų40.851%0.50523%0.227SC..G310 helixtrans-72-16.1-178.7-64.4-58.5-45.800114.2E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3.08Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; Q254-Y256 PolarHBondContact O-N 2.97Å; Q254-R272 PolarHBondContact O-NE 2.81Å; Q254-W273 PolarHBondContact NE2-O 2.86Å
255R98.1Very high98Very high93 Ų9342.1 Ų42.135%0.35123%0.233SC..G310 helixtrans-73.3-17.7172.2-63.717567.81796112.1R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.36Å; R218-R255 HydrophobicContact CG-CB 4.41Å; D219-R255 PolarHBondContact N-O 2.86Å; D219-R255 IonicContact OD1-NE 2.74Å; D219-R255 PolarHBondContact OD1-NE 2.9Å; D219-R255 IonicContact OD2-CZ 3.66Å; D219-R255 IonicContact OD2-NE 3.39Å; D219-R255 PolarHBondContact OD2-NE 3.35Å; D219-R255 IonicContact OD2-NH2 3.31Å; D219-R255 PolarHBondContact OD2-NH2 2.84Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.24Å; E252-R255 PolarHBondContact O-N 2.9Å; E252-R255 IonicContact OE1-NH1 3.58Å; E252-R255 IonicContact OE2-CZ 3.87Å; E252-R255 IonicContact OE2-NE 3.27Å; E252-R255 IonicContact OE2-NH1 3.45Å; E252-R255 PolarHBondContact OE2-NH1 3.45Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 3.04Å
256Y98.6Very high97.9Very high10 Ų1048.4 Ų48.44%0.03927%0.274CS..EExtended strand (participates in β ladder)trans-97.3131.1-177-69-99.2000111.4L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.48Å; Q217-Y256 CarbonylContact O-C 3.51Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.44Å; R218-Y256 HydrophobicContact CB-CD1 4.09Å; R218-Y256 HydrophobicContact CB-CE1 3.86Å; R218-Y256 WeakPolarHBondContact CD-OH 3.49Å; R218-Y256 HydrophobicContact CG-CD1 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.06Å; R218-Y256 HydrophobicContact CG-CE2 4.07Å; Q223-Y256 HydrophobicContact CG-CE1 4.44Å; V246-Y256 HydrophobicContact CG2-CD1 4Å; V246-Y256 HydrophobicContact CG2-CE1 4.38Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.64Å; V248-Y256 HydrophobicContact CG1-CE1 3.65Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.38Å; E253-Y256 PolarHBondContact O-N 3.43Å; E253-Y256 VanDerWaalsContact O-N 3.13Å; Q254-Y256 PolarHBondContact O-N 2.97Å
257T98.6Very high97.9Very high8 Ų855.5 Ų55.55%0.04931%0.305CS..EExtended strand (participates in β ladder)trans-124.8132.5174.244.20000111.3W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.49Å; Q217-T257 PolarHBondContact N-O 3.27Å; Q217-T257 PolarHBondContact O-N 2.99Å; T257-H259 PolarHBondContact O-CD2 3.39Å; T257-H259 PolarHBondContact OG1-NE2 2.81Å; T257-T270 HydrophobicContact CG2-CG2 3.77Å; T257-L271 CarbonylContact C-O 3.54Å; T257-L271 VanDerWaalsContact CA-O 3.31Å; T257-L271 WeakPolarHBondContact CA-O 3.2Å; T257-R272 HydrophobicContact CG2-CG 3.62Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.28Å
258C98.7Very high97.9Very high0 Ų055.5 Ų55.50%031%0.306CS..EExtended strand (participates in β ladder)trans-89.5131.6167.9176.10000109.9C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.48Å; C202-C258 WeakPolarHBondContact SG-CB 3.47Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.61Å; T215-C258 CarbonylContact O-C 3.56Å; T215-C258 WeakPolarHBondContact O-CA 3.31Å; W216-C258 HydrophobicContact CD2-CB 4.17Å; W216-C258 HydrophobicContact CE3-CB 4.13Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.04Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å; C258-T270 CarbonylContact O-C 3.52Å; C258-T270 VanDerWaalsContact O-CA 3.32Å; C258-T270 WeakPolarHBondContact O-CA 3.13Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.86Å; C258-L271 PolarHBondContact O-N 3.45Å
259H98.7Very high97.9Very high35 Ų3558 Ų5816%0.16232%0.319CS..EExtended strand (participates in β ladder)trans-111.8131176.5-64.6-109.4000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.3Å; T215-H259 PolarHBondContact N-O 3Å; T215-H259 PolarHBondContact O-N 3.02Å; Q217-H259 PolarHBondContact OE1-CE1 3.25Å; Q217-H259 PolarHBondContact OE1-NE2 2.98Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.15Å; T257-H259 PolarHBondContact O-CD2 3.39Å; T257-H259 PolarHBondContact OG1-NE2 2.81Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.11Å; H259-T270 PolarHBondContact CE1-OG1 2.88Å; H259-T270 PolarHBondContact ND1-OG1 2.97Å
260V98.8Very high98Very high0 Ų059.8 Ų59.80%033%0.329CS..EExtended strand (participates in β ladder)trans-125.2124.1-177.6-173.60000110P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.92Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.06Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; T213-V260 WeakPolarHBondContact O-CA 3.36Å; L214-V260 HydrophobicContact CD1-CG1 4.13Å; L214-V260 HydrophobicContact CG-CG2 4.35Å; V260-L265 HydrophobicContact CG1-CD1 4.24Å; V260-P268 WeakPolarHBondContact O-CA 3.4Å; V260-L269 HydrophobicContact CB-CB 4.36Å; V260-L269 PolarHBondContact N-O 3.02Å; V260-L269 PolarHBondContact O-N 3.39Å; V260-L271 HydrophobicContact CG2-CD1 3.82Å
261Q98.8Very high98.1Very high105 Ų10558.5 Ų58.549%0.49132%0.318SS..EExtended strand (participates in β ladder)trans-120.2132173.7-53-177.47.700109.9I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.19Å; T213-Q261 PolarHBondContact N-O 3.13Å; T213-Q261 PolarHBondContact O-N 3.14Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.14Å
262H98.7Very high98.2Very high17 Ų1761.7 Ų61.78%0.07931%0.309CS..  trans-158146.3-179.7-178.3-96.5000108.7D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.03Å; P184-H262 HydrophobicContact CG-CB 4.02Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.78Å; Y208-H262 PolarHBondContact O-CE1 2.8Å; Y208-H262 PolarHBondContact O-NE2 3.49Å; P209-H262 PolarHBondContact O-NE2 3.27Å; E211-H262 PolarHBondContact O-CD2 3.44Å; E211-H262 VanDerWaalsContact O-CD2 3.31Å; I212-H262 HydrophobicContact CD1-CB 4.43Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 3.31Å; H262-G264 PolarHBondContact O-N 3.08Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.5Å; H262-L265 PolarHBondContact O-N 2.92Å
263E97.8Very high98Very high133 Ų13366.4 Ų66.462%0.62133%0.325SS*.THydrogen-bonded Turntrans-62.6-30.1-175.973.5167.6-164.700113.5A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.71Å; A181-E263 WeakPolarHBondContact CB-OE1 3.44Å; P209-E263 VanDerWaalsContact CD-CD 3.47Å; P209-E263 WeakPolarHBondContact CD-OE1 3.18Å; P209-E263 HydrophobicContact CG-CG 4.02Å; P209-E263 WeakPolarHBondContact CG-OE1 3.45Å; E263-L265 PolarHBondContact O-N 3.15Å
264G97.6Very high98Very high21 Ų2168.6 Ų68.622%0.21634%0.335CS..THydrogen-bonded Turntrans-71.4-8.3176.200000114H262H262-G264 PolarHBondContact ND1-N 3.31Å; H262-G264 PolarHBondContact O-N 3.08Å
265L98.4Very high98Very high27 Ų2766.5 Ų66.514%0.14133%0.327CS..  trans-94.4127.1176.4-66.1170.9000110.2P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.92Å; P183-L265 HydrophobicContact CB-CG 4.44Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.25Å; V260-L265 HydrophobicContact CG1-CD1 4.24Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.5Å; H262-L265 PolarHBondContact O-N 2.92Å; E263-L265 PolarHBondContact O-N 3.15Å; L265-K267 WeakPolarHBondContact CB-O 3.38Å; L265-K267 PolarHBondContact O-N 3.09Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.79Å; L265-L269 HydrophobicContact CD2-CD2 4.49Å; L265-L269 HydrophobicContact CD2-CG 4.02Å
266P97.6Very high98Very high136 Ų13665.1 Ų65.188%0.88333%0.325SS*.SBendtrans-67.3-22.3176.927.6-34.9000112.8
267K97.7Very high98Very high152 Ų15268.3 Ų68.366%0.66134%0.342SS*.SBendtrans-150.1151.6172.861.7-178.5-179178.60109.4L265L265-K267 WeakPolarHBondContact CB-O 3.38Å; L265-K267 PolarHBondContact O-N 3.09Å
268P98.3Very high97.9Very high76 Ų7672.1 Ų72.149%0.49436%0.36SS..  trans-53144.9172.6-26.835.8000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.4Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.14Å
269L98.5Very high97.9Very high53 Ų5376.9 Ų76.928%0.27738%0.384SS..EExtended strand (participates in β ladder)trans-95.6144.4173.9-60.6178.7000110T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.37Å; T186-L269 WeakPolarHBondContact OG1-CD1 3.42Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.11Å; V260-L269 HydrophobicContact CB-CB 4.36Å; V260-L269 PolarHBondContact N-O 3.02Å; V260-L269 PolarHBondContact O-N 3.39Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.79Å; L265-L269 HydrophobicContact CD2-CD2 4.49Å; L265-L269 HydrophobicContact CD2-CG 4.02Å; L269-L271 HydrophobicContact CB-CD1 4.01Å
270T98.6Very high97.8Very high80 Ų8079.9 Ų79.949%0.49140%0.4SS..EExtended strand (participates in β ladder)trans-122.7119.9170-59.30000108T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.77Å; C258-T270 CarbonylContact O-C 3.52Å; C258-T270 VanDerWaalsContact O-CA 3.32Å; C258-T270 WeakPolarHBondContact O-CA 3.13Å; H259-T270 PolarHBondContact CE1-OG1 2.88Å; H259-T270 PolarHBondContact ND1-OG1 2.97Å
271L98.1Very high97.8Very high32 Ų3286 Ų8617%0.16843%0.431CS..EExtended strand (participates in β ladder)trans-117148.6-177.7-58.3100.1000110.6V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.89Å; T257-L271 CarbonylContact C-O 3.54Å; T257-L271 VanDerWaalsContact CA-O 3.31Å; T257-L271 WeakPolarHBondContact CA-O 3.2Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.86Å; C258-L271 PolarHBondContact O-N 3.45Å; V260-L271 HydrophobicContact CG2-CD1 3.82Å; L269-L271 HydrophobicContact CB-CD1 4.01Å
272R97.1Very high97.7Very high135 Ų13584.4 Ų84.451%0.50943%0.426SS..  trans-125166.3165.8-67.1-171.1169.684.61.7108.4Q254 T257Q254-R272 PolarHBondContact O-NE 2.81Å; T257-R272 HydrophobicContact CG2-CG 3.62Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.28Å
273W93.8Very high97.6Very high151 Ų15190.5 Ų90.557%0.57246%0.458SS*.  trans-70.90166.1175.255.3000110.9V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.94Å; H190-W273 HydrophobicContact CB-CD2 3.9Å; H190-W273 VanDerWaalsContact CB-CE2 3.49Å; H190-W273 HydrophobicContact CB-CG 3.99Å; H190-W273 HydrophobicContact CB-CZ2 4.03Å; H190-W273 VanDerWaalsContact CB-NE1 3.33Å; H190-W273 AromaticContact CG-CE2 3.77Å; H190-W273 AromaticContact CG-CZ2 3.86Å; H190-W273 AromaticContact ND1-CZ2 3.91Å; L200-W273 HydrophobicContact CD2-CB 3.89Å; L200-W273 HydrophobicContact CD2-CG 4.16Å; E253-W273 HydrophobicContact CB-CE3 3.67Å; E253-W273 HydrophobicContact CB-CZ3 4.19Å; E253-W273 HydrophobicContact CG-CE3 3.77Å; E253-W273 HydrophobicContact CG-CZ3 3.94Å; Q254-W273 PolarHBondContact NE2-O 2.86Å

Retrieved 273 of 273 residues in 362.5 ms (Link to these results)

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