A0A078BBY8_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A078BBY8, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 273 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.9Very high98.4Very high98 Ų9837.1 Ų37.169%0.68521%0.205SC*.  0162.8038.30000107.4V102S1-V102 WeakPolarHBondContact CA-O 3.31Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.28Å
2H98.3Very high98.4Very high45 Ų4535.3 Ų35.321%0.20820%0.197CC..EExtended strand (participates in β ladder)trans-137.7158.8-179.1-65.2-76.2000111D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.46Å; H2-D28 IonicContact CE1-OD2 3.25Å; H2-D28 IonicContact CG-OD2 2.79Å; H2-D28 IonicContact ND1-OD1 3.4Å; H2-D28 IonicContact ND1-OD2 2.85Å; H2-D28 PolarHBondContact ND1-OD2 2.92Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.49Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 2.95Å; H2-V102 PolarHBondContact O-N 2.9Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.7Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.38Å
3S98.6Very high98.2Very high26 Ų2638.2 Ų38.218%0.18220%0.203CC..EExtended strand (participates in β ladder)trans-133148.5177.964.20000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.51Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.47Å; S3-D28 PolarHBondContact N-OD1 3.04Å; S3-D28 PolarHBondContact O-N 2.87Å; S3-D28 PolarHBondContact OG-OD1 2.6Å; S3-C100 WeakPolarHBondContact CA-O 3.29Å; S3-D101 WeakPolarHBondContact CB-OD1 3.43Å
4M98.8Very high97.9Very high1 Ų139.7 Ų39.71%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-122126.7164.7-174.6170.265.700108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.32Å; M4-Y6 HydrophobicContact CG-CE2 4.31Å; M4-Y6 HydrophobicContact SD-CE2 4.26Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.16Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.35Å; M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.32Å; M4-C100 PolarHBondContact N-O 3.06Å; M4-C100 PolarHBondContact O-N 2.84Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.38Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.47Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.08Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.43Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å
5R98.8Very high97.6Very high45 Ų4542.9 Ų42.917%0.1726%0.262CS..EExtended strand (participates in β ladder)trans-133.3137.7-177.6-57.7-62.7-179.978.55.2110.9F7 G25 Y26 Y98 D101R5-F7 HydrophobicContact CB-CD2 4.36Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.82Å; R5-F7 HydrophobicContact CG-CZ 4.43Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.22Å; R5-Y26 PolarHBondContact N-O 2.85Å; R5-Y26 PolarHBondContact O-N 2.97Å; R5-Y98 WeakPolarHBondContact CA-O 3.39Å; R5-D101 IonicContact CZ-OD1 3.48Å; R5-D101 IonicContact NE-OD1 2.83Å; R5-D101 PolarHBondContact NE-OD1 2.7Å; R5-D101 VanDerWaalsContact NH2-CG 3.33Å; R5-D101 IonicContact NH2-OD1 2.97Å; R5-D101 PolarHBondContact NH2-OD1 3.43Å; R5-D101 IonicContact NH2-OD2 2.65Å; R5-D101 PolarHBondContact NH2-OD2 3.1Å; R5-D101 VanDerWaalsContact NH2-OD2 3.13Å
6Y98.9Very high97.4Very high10 Ų1053.2 Ų53.24%0.03930%0.295CS..EExtended strand (participates in β ladder)trans-110.2138.1166.7-72.3-93000109.1M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.32Å; M4-Y6 HydrophobicContact CG-CE2 4.31Å; M4-Y6 HydrophobicContact SD-CE2 4.26Å; Y6-F8 HydrophobicContact CD1-CE1 4.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.29Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.44Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-V33 HydrophobicContact CE1-CG2 4.06Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.73Å; Y6-Y98 HydrophobicContact CD2-CE2 3.73Å; Y6-Y98 AromaticContact CD2-CZ 3.87Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 HydrophobicContact CG-CE2 4.1Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 2.63Å; Y6-Y98 PolarHBondContact O-N 3.21Å; Y6-Y98 VanDerWaalsContact O-N 3.17Å
7F98.9Very high97.2Very high83 Ų8353.4 Ų53.436%0.36431%0.312SS..EExtended strand (participates in β ladder)trans-123.6117.8177.3-57.1-94.6000108.8R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.36Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.82Å; R5-F7 HydrophobicContact CG-CZ 4.43Å; F7-A23 WeakPolarHBondContact O-CA 3.23Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 3.5Å; F7-V24 PolarHBondContact O-N 3.38Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; F7-I96 CarbonylContact C-O 3.58Å; F7-I96 WeakPolarHBondContact CA-O 3.33Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.23Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CZ-CG 4.09Å
8F98.8Very high97Very high4 Ų455.6 Ų55.62%0.01832%0.319CS..EExtended strand (participates in β ladder)trans-106.7144.8175-56.7-15.4000109.8Y6 F21 I22 A23 H69 Q95 I96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.3Å; F8-F21 HydrophobicContact CB-CE2 3.97Å; F8-F21 HydrophobicContact CB-CZ 4.04Å; F8-F21 HydrophobicContact CD1-CZ 4.09Å; F8-F21 HydrophobicContact CD2-CE2 4.11Å; F8-F21 AromaticContact CD2-CZ 3.87Å; F8-F21 HydrophobicContact CD2-CZ 3.87Å; F8-F21 HydrophobicContact CE2-CZ 4.3Å; F8-F21 HydrophobicContact CG-CE2 4.09Å; F8-F21 AromaticContact CG-CZ 3.75Å; F8-F21 HydrophobicContact CG-CZ 3.75Å; F8-I22 CarbonylContact C-O 3.6Å; F8-I22 WeakPolarHBondContact CA-O 3.41Å; F8-A23 HydrophobicContact CD1-CB 3.33Å; F8-A23 HydrophobicContact CE1-CB 3.46Å; F8-A23 VanDerWaalsContact CE1-CB 3.46Å; F8-A23 HydrophobicContact CG-CB 4.33Å; F8-H69 HydrophobicContact CE2-CB 4.28Å; F8-H69 AromaticContact CE2-CD2 3.84Å; F8-H69 AromaticContact CE2-CG 3.97Å; F8-Q95 WeakPolarHBondContact O-CA 3.42Å; F8-I96 HydrophobicContact CB-CB 4.2Å; F8-I96 PolarHBondContact N-O 2.84Å; F8-I96 PolarHBondContact O-N 3.33Å; F8-Y98 HydrophobicContact CD2-CE1 4.24Å; F8-Y98 HydrophobicContact CE1-CE1 4.06Å; F8-Y98 AromaticContact CE2-CE1 3.6Å; F8-Y98 HydrophobicContact CE2-CE1 3.6Å; F8-Y98 AromaticContact CZ-CE1 3.51Å; F8-Y98 HydrophobicContact CZ-CE1 3.51Å; F8-Y98 AromaticContact CZ-CZ 3.85Å; F8-Y98 VanDerWaalsContact CZ-OH 3.25Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.22Å
9T98.9Very high97Very high45 Ų4554.2 Ų54.228%0.27631%0.312SS..EExtended strand (participates in β ladder)trans-141.3121.1174.7-60.10000109.3V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.95Å; T9-F21 WeakPolarHBondContact O-CA 3.48Å; T9-I22 PolarHBondContact N-O 3.12Å; T9-I22 PolarHBondContact O-N 3.42Å; T9-T93 HydrophobicContact CG2-CG2 4.01Å; T9-I94 WeakPolarHBondContact CA-O 3.2Å; T9-Q95 HydrophobicContact CG2-CG 4.34Å
10S98.8Very high97.1Very high1 Ų155.8 Ų55.81%0.00731%0.313CS..EExtended strand (participates in β ladder)trans-117.1119178.5-750000110R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.32Å; S10-R20 WeakPolarHBondContact CA-O 3.31Å; S10-F21 WeakPolarHBondContact OG-CD2 3.37Å; S10-D73 WeakPolarHBondContact CB-OD2 3.42Å; S10-D73 WeakPolarHBondContact OG-CB 3.37Å; S10-D73 PolarHBondContact OG-OD2 3.05Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.28Å; S10-T93 WeakPolarHBondContact O-CA 3.34Å; S10-I94 PolarHBondContact N-O 2.86Å; S10-I94 PolarHBondContact O-N 3.03Å
11V98.6Very high97.2Very high50 Ų5053.3 Ų53.330%0.30330%0.298SS..EExtended strand (participates in β ladder)trans-118.2113.6-176.8-173.10000109.6T9 P19 R20 T93T9-V11 HydrophobicContact CG2-CG2 3.95Å; V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.34Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 3.02Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å
12S98.1Very high97.4Very high16 Ų1650.9 Ų50.911%0.11228%0.277CS..  trans-69.9144.517378.60000110.6S91 H92S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 2.82Å; S12-H92 PolarHBondContact N-O 3.02Å; S12-H92 PolarHBondContact OG-N 3.38Å; S12-H92 PolarHBondContact OG-O 2.93Å
13R96.7Very high97.4Very high73 Ų7348.7 Ų48.728%0.27527%0.267SS..  trans-140.272.4-177.951.9175.8175.4-161.8-8.6111.3G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.99Å; R13-R16 HydrophobicContact CB-CB 4.17Å; R13-R16 WeakPolarHBondContact CD-O 3.07Å; R13-R16 HydrophobicContact CG-CB 4.21Å; R13-R16 PolarHBondContact NE-O 3.19Å; R13-R16 PolarHBondContact O-N 2.85Å; R13-E18 PolarHBondContact NE-O 3.06Å; R13-E18 PolarHBondContact NH2-O 2.97Å; R13-D38 IonicContact CZ-OD1 3.51Å; R13-D38 IonicContact CZ-OD2 3.86Å; R13-D38 IonicContact NH1-OD1 3.43Å; R13-D38 PolarHBondContact NH1-OD1 3.15Å; R13-D38 IonicContact NH1-OD2 3.53Å; R13-D38 PolarHBondContact NH1-OD2 2.96Å; R13-D38 IonicContact NH2-OD1 2.73Å; R13-D38 PolarHBondContact NH2-OD1 3.18Å; R13-D38 IonicContact NH2-OD2 3.66Å
14P93.6Very high97.4Very high59 Ų5948.9 Ų48.938%0.38327%0.267SS..THydrogen-bonded Turntrans-49.3131.1-176.8-26.834.5000112.5R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.27Å; P14-R16 PolarHBondContact O-N 2.88Å; P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 WeakPolarHBondContact CG-O 3.36Å; P14-G90 WeakPolarHBondContact CG-O 3.15Å
15G93.4Very high97.4Very high88 Ų8848.8 Ų48.891%0.90727%0.267SS*.THydrogen-bonded Turntrans76.51.6-177.400000115.8R13R13-G15 PolarHBondContact O-N 2.99Å
16R94.8Very high97.4Very high207 Ų20750.1 Ų50.178%0.78127%0.272SS*.SBendtrans-125.225.6179.1-59-174.4-179.2-178.91113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.17Å; R13-R16 WeakPolarHBondContact CD-O 3.07Å; R13-R16 HydrophobicContact CG-CB 4.21Å; R13-R16 PolarHBondContact NE-O 3.19Å; R13-R16 PolarHBondContact O-N 2.85Å; P14-R16 VanDerWaalsContact C-N 3.27Å; P14-R16 PolarHBondContact O-N 2.88Å
17G92.9Very high97.4Very high57 Ų5749.6 Ų49.659%0.58827%0.27SS*.SBendtrans93.5-163.2179.900000113.5
18E94.6Very high97.4Very high93 Ų9347.2 Ų47.244%0.43526%0.261SS..SBendtrans-69.5156.2-178.1-63.3-57.1160.700112.6R13 R20 R74R13-E18 PolarHBondContact NE-O 3.06Å; R13-E18 PolarHBondContact NH2-O 2.97Å; E18-R20 PolarHBondContact O-N 3.33Å; E18-R74 IonicContact OE1-CZ 3.92Å; E18-R74 IonicContact OE1-NH1 2.77Å; E18-R74 PolarHBondContact OE1-NH1 2.81Å; E18-R74 IonicContact OE1-NH2 3.53Å; E18-R74 PolarHBondContact OE1-NH2 3.1Å; E18-R74 WeakPolarHBondContact OE2-CD 3.48Å; E18-R74 IonicContact OE2-CZ 3.6Å; E18-R74 IonicContact OE2-NE 2.82Å; E18-R74 PolarHBondContact OE2-NE 2.85Å; E18-R74 IonicContact OE2-NH1 2.99Å; E18-R74 PolarHBondContact OE2-NH1 3.23Å; E18-R74 IonicContact OE2-NH2 3.36Å; E18-R74 PolarHBondContact OE2-NH2 3.15Å
19P97.4Very high97.3Very high29 Ų2950 Ų5019%0.18828%0.276CS..PPolyproline II helixtrans-50.7136.9172.6-25.634.7000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.34Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.27Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.61Å
20R98.4Very high97.3Very high86 Ų8649.3 Ų49.333%0.32527%0.272SS..EExtended strand (participates in β ladder)trans-81.1128.1173.4-175.8-177.7-175.7-1790.1108.6S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.32Å; S10-R20 WeakPolarHBondContact CA-O 3.31Å; V11-R20 PolarHBondContact N-O 3.02Å; V11-R20 PolarHBondContact O-N 3.02Å; E18-R20 PolarHBondContact O-N 3.33Å; R20-I22 HydrophobicContact CG-CG1 4.31Å; R20-D36 IonicContact CZ-OD1 3.11Å; R20-D36 IonicContact CZ-OD2 3.53Å; R20-D36 IonicContact NE-OD1 3.25Å; R20-D36 PolarHBondContact NE-OD1 3.06Å; R20-D36 IonicContact NE-OD2 3.57Å; R20-D36 IonicContact NH2-OD1 2.67Å; R20-D36 PolarHBondContact NH2-OD1 3.21Å; R20-D36 IonicContact NH2-OD2 3.56Å; R20-D36 PolarHBondContact NH2-OD2 3.26Å; R20-S37 WeakPolarHBondContact CA-OG 3.38Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.47Å; R20-D38 IonicContact NE-OD2 2.81Å
21F98.7Very high97.3Very high3 Ų351.8 Ų51.81%0.01328%0.283CS..EExtended strand (participates in β ladder)trans-110.2127.3175.4177.4-84.4000109.7F8 T9 S10 A23 F35 S37 V66 H69 S70 D73F8-F21 HydrophobicContact CB-CE2 3.97Å; F8-F21 HydrophobicContact CB-CZ 4.04Å; F8-F21 HydrophobicContact CD1-CZ 4.09Å; F8-F21 HydrophobicContact CD2-CE2 4.11Å; F8-F21 AromaticContact CD2-CZ 3.87Å; F8-F21 HydrophobicContact CD2-CZ 3.87Å; F8-F21 HydrophobicContact CE2-CZ 4.3Å; F8-F21 HydrophobicContact CG-CE2 4.09Å; F8-F21 AromaticContact CG-CZ 3.75Å; F8-F21 HydrophobicContact CG-CZ 3.75Å; T9-F21 WeakPolarHBondContact O-CA 3.48Å; S10-F21 WeakPolarHBondContact OG-CD2 3.37Å; F21-A23 HydrophobicContact CE1-CB 3.6Å; F21-A23 HydrophobicContact CZ-CB 3.97Å; F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CD1-CE1 3.78Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.35Å; F21-S37 PolarHBondContact N-OG 3.17Å; F21-S37 PolarHBondContact O-N 2.91Å; F21-S37 PolarHBondContact O-OG 2.89Å; F21-V66 HydrophobicContact CE1-CB 4.05Å; F21-H69 HydrophobicContact CE2-CB 4.27Å; F21-H69 HydrophobicContact CZ-CB 4.19Å; F21-S70 VanDerWaalsContact CG-CB 3.42Å; F21-D73 HydrophobicContact CD2-CB 4.5Å
22I98.8Very high97.3Very high47 Ų4749.4 Ų49.424%0.24127%0.269CS..EExtended strand (participates in β ladder)trans-123.6133.2173.7-58.1174.4000107.8F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.6Å; F8-I22 WeakPolarHBondContact CA-O 3.41Å; T9-I22 PolarHBondContact N-O 3.12Å; T9-I22 PolarHBondContact O-N 3.42Å; R20-I22 HydrophobicContact CG-CG1 4.31Å; I22-V24 HydrophobicContact CG2-CG1 4.43Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å
23A98.8Very high97.3Very high0 Ų048.6 Ų48.60%026%0.263CS..EExtended strand (participates in β ladder)trans-125.2138.1170.900000110.2F7 F8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.23Å; F8-A23 HydrophobicContact CD1-CB 3.33Å; F8-A23 HydrophobicContact CE1-CB 3.46Å; F8-A23 VanDerWaalsContact CE1-CB 3.46Å; F8-A23 HydrophobicContact CG-CB 4.33Å; F21-A23 HydrophobicContact CE1-CB 3.6Å; F21-A23 HydrophobicContact CZ-CB 3.97Å; A23-R34 CarbonylContact O-C 3.53Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.32Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.47Å; A23-F35 PolarHBondContact O-N 2.97Å; A23-V66 HydrophobicContact CB-CG1 4.22Å
24V98.9Very high97.4Very high29 Ų2949.3 Ų49.318%0.17627%0.266CS..EExtended strand (participates in β ladder)trans-133.7142.7172.4-62.90000110Y6 F7 I22 Y26 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.29Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.5Å; F7-V24 PolarHBondContact N-O 3.5Å; F7-V24 PolarHBondContact O-N 3.38Å; I22-V24 HydrophobicContact CG2-CG1 4.43Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; V24-R34 HydrophobicContact CG1-CB 4.37Å; V24-R34 HydrophobicContact CG1-CG 4.17Å
25G98.8Very high97.6Very high0 Ų046.7 Ų46.70%025%0.249CC..EExtended strand (participates in β ladder)trans-116.5138.3176.300000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.22Å; G25-Q31 WeakPolarHBondContact O-CA 3.35Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 2.86Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.9Very high97.9Very high72 Ų7243.2 Ų43.228%0.28221%0.209SC..EExtended strand (participates in β ladder)trans-125.5141.5178.1-78.4-102.1000110.9M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.16Å; R5-Y26 PolarHBondContact N-O 2.85Å; R5-Y26 PolarHBondContact O-N 2.97Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.38Å; Y26-T30 VanDerWaalsContact CD1-C 3.5Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.85Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å
27V98.8Very high98Very high0 Ų034.2 Ų34.20%018%0.178CC..EExtended strand (participates in β ladder)trans-111117.9156.6177.10000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.51Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; V27-D29 PolarHBondContact O-N 3Å; V27-T30 PolarHBondContact N-O 2.8Å; V27-T30 WeakPolarHBondContact O-CB 3.38Å; V27-T30 PolarHBondContact O-N 2.9Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.08Å; V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 3.93Å; V27-Y170 HydrophobicContact CG2-CG 4.48Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CG 4.48Å
28D98.1Very high98.3Very high32 Ų3235 Ų3517%0.17117%0.169CC..THydrogen-bonded Turntrans48.2-125.9-166.4-52.7-41.3000110.9H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.46Å; H2-D28 IonicContact CE1-OD2 3.25Å; H2-D28 IonicContact CG-OD2 2.79Å; H2-D28 IonicContact ND1-OD1 3.4Å; H2-D28 IonicContact ND1-OD2 2.85Å; H2-D28 PolarHBondContact ND1-OD2 2.92Å; S3-D28 PolarHBondContact N-OD1 3.04Å; S3-D28 PolarHBondContact O-N 2.87Å; S3-D28 PolarHBondContact OG-OD1 2.6Å; D28-T30 VanDerWaalsContact C-N 3.31Å; D28-T30 PolarHBondContact O-N 3.24Å
29D97.9Very high98.4Very high64 Ų6432 Ų3234%0.34216%0.16SC..THydrogen-bonded Turntrans-909.8179.3-64.7-51.6000113.5V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3Å; D29-Y208 HydrophobicContact CB-CE2 3.83Å; D29-P209 WeakPolarHBondContact OD2-CB 3.16Å; D29-A210 WeakPolarHBondContact OD2-CB 3.44Å; D29-A210 PolarHBondContact OD2-N 3.16Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.77Å
30T98.2Very high98.3Very high29 Ų2936.1 Ų36.118%0.17820%0.197CC..EExtended strand (participates in β ladder)trans-106.5112.9-176.8-60.90000111.8Y26 V27 D28 F32 A48 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.38Å; Y26-T30 VanDerWaalsContact CD1-C 3.5Å; V27-T30 PolarHBondContact N-O 2.8Å; V27-T30 WeakPolarHBondContact O-CB 3.38Å; V27-T30 PolarHBondContact O-N 2.9Å; D28-T30 VanDerWaalsContact C-N 3.31Å; D28-T30 PolarHBondContact O-N 3.24Å; T30-F32 PolarHBondContact O-N 2.67Å; T30-A48 HydrophobicContact CG2-CB 4.49Å; T30-L178 HydrophobicContact CG2-CD2 4.02Å; T30-Y208 PolarHBondContact OG1-OH 3.13Å; T30-Y208 VanDerWaalsContact OG1-OH 3.05Å
31Q98.5Very high97.9Very high53 Ų5335 Ų3525%0.24820%0.202CC..EExtended strand (participates in β ladder)trans-68.2129.7172.3-167.8179.51.700110.5G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.35Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.85Å; Q31-V33 PolarHBondContact NE2-O 2.8Å; Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.37Å
32F98.6Very high97.8Very high0 Ų038.9 Ų38.90%022%0.22CC..EExtended strand (participates in β ladder)trans-119.1-23-179.374.7-84000114.5M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.35Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.44Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 2.86Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.08Å; T30-F32 PolarHBondContact O-N 2.67Å; F32-R47 PolarHBondContact O-N 2.71Å; F32-A48 HydrophobicContact CB-CB 4.08Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4.03Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.04Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.06Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.49Å; F32-Y170 HydrophobicContact CD2-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CE2 3.85Å
33V98.7Very high97.8Very high0 Ų043.8 Ų43.80%024%0.236CC..EExtended strand (participates in β ladder)trans-141.4156.3176.9-71.80000113Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.06Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.8Å; V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.66Å; V33-M44 HydrophobicContact CG1-CG 4.16Å; V33-M44 HydrophobicContact CG1-SD 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.05Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.48Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.83Å
34R98.6Very high97.8Very high88 Ų8844.1 Ų44.133%0.33224%0.237SC..EExtended strand (participates in β ladder)trans-146141.6171.9177.9172.4168.4176.5-1.8111.6A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.53Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.32Å; V24-R34 HydrophobicContact CG1-CB 4.37Å; V24-R34 HydrophobicContact CG1-CG 4.17Å; R34-D36 IonicContact NH2-OD2 2.72Å; R34-D36 PolarHBondContact NH2-OD2 3.08Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 2.02Å; R34-R47 HydrophobicContact CB-CG 3.99Å
35F98.8Very high97.7Very high3 Ų345.7 Ų45.71%0.01324%0.243CC..EExtended strand (participates in β ladder)trans-126.5145.3163.8176.2-85.3000109.9F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CD1-CE1 3.78Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.35Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.47Å; A23-F35 PolarHBondContact O-N 2.97Å; F35-Q42 VanDerWaalsContact CE2-C 3.49Å; F35-Q42 HydrophobicContact CE2-CB 4.21Å; F35-Q42 WeakPolarHBondContact CE2-O 3.39Å; F35-Q42 HydrophobicContact CZ-CB 4.25Å; F35-R43 WeakPolarHBondContact CD2-O 3.28Å; F35-M44 HydrophobicContact CB-CE 4.14Å; F35-M44 HydrophobicContact CB-SD 3.95Å; F35-V66 HydrophobicContact CB-CB 4.47Å; F35-V66 HydrophobicContact CB-CG2 3.92Å; F35-V66 HydrophobicContact CD1-CB 4.36Å; F35-V66 HydrophobicContact CD1-CG2 3.99Å; F35-V66 HydrophobicContact CD2-CB 4.45Å; F35-V66 HydrophobicContact CD2-CG2 3.31Å; F35-V66 HydrophobicContact CE1-CG2 4.34Å; F35-V66 HydrophobicContact CE2-CG2 3.7Å; F35-V66 HydrophobicContact CG-CB 4.19Å; F35-V66 HydrophobicContact CG-CG2 3.47Å; F35-V66 VanDerWaalsContact CG-CG2 3.47Å; F35-V66 HydrophobicContact CZ-CG2 4.21Å; F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 3.97Å
36D98.6Very high97.7Very high16 Ų1647.9 Ų47.99%0.08626%0.257CS..EExtended strand (participates in β ladder)trans-141.4119.6175.6-165-27.3000109.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.11Å; R20-D36 IonicContact CZ-OD2 3.53Å; R20-D36 IonicContact NE-OD1 3.25Å; R20-D36 PolarHBondContact NE-OD1 3.06Å; R20-D36 IonicContact NE-OD2 3.57Å; R20-D36 IonicContact NH2-OD1 2.67Å; R20-D36 PolarHBondContact NH2-OD1 3.21Å; R20-D36 IonicContact NH2-OD2 3.56Å; R20-D36 PolarHBondContact NH2-OD2 3.26Å; R34-D36 IonicContact NH2-OD2 2.72Å; R34-D36 PolarHBondContact NH2-OD2 3.08Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 3.45Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å; D36-A39 HydrophobicContact CB-CB 4.21Å; D36-A39 WeakPolarHBondContact O-CB 3.48Å; D36-A39 PolarHBondContact O-N 2.91Å; D36-A39 VanDerWaalsContact O-N 3.09Å
37S98.1Very high97.7Very high18 Ų1849.7 Ų49.713%0.12626%0.263CS..THydrogen-bonded Turntrans-65.2-20.9-179.267.40000113R20 F21 A39 Q42R20-S37 WeakPolarHBondContact CA-OG 3.38Å; F21-S37 PolarHBondContact N-OG 3.17Å; F21-S37 PolarHBondContact O-N 2.91Å; F21-S37 PolarHBondContact O-OG 2.89Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-Q42 PolarHBondContact O-NE2 2.95Å
38D97.6Very high97.6Very high72 Ų7250 Ų5039%0.38527%0.265SS..THydrogen-bonded Turntrans-86.9-6.4177.7-75.12.7000112.7R13 R20 D36R13-D38 IonicContact CZ-OD1 3.51Å; R13-D38 IonicContact CZ-OD2 3.86Å; R13-D38 IonicContact NH1-OD1 3.43Å; R13-D38 PolarHBondContact NH1-OD1 3.15Å; R13-D38 IonicContact NH1-OD2 3.53Å; R13-D38 PolarHBondContact NH1-OD2 2.96Å; R13-D38 IonicContact NH2-OD1 2.73Å; R13-D38 PolarHBondContact NH2-OD1 3.18Å; R13-D38 IonicContact NH2-OD2 3.66Å; R20-D38 VanDerWaalsContact CD-OD2 3.26Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.47Å; R20-D38 IonicContact NE-OD2 2.81Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 3.45Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å
39A96.8Very high97.6Very high31 Ų3153.3 Ų53.326%0.25629%0.289SS..SBendtrans-70147.3175.100000111.3D36 S37 S41 Q42D36-A39 HydrophobicContact CB-CB 4.21Å; D36-A39 WeakPolarHBondContact O-CB 3.48Å; D36-A39 PolarHBondContact O-N 2.91Å; D36-A39 VanDerWaalsContact O-N 3.09Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 VanDerWaalsContact C-N 3.32Å; A39-S41 PolarHBondContact O-N 2.94Å; A39-Q42 WeakPolarHBondContact O-CG 3.4Å; A39-Q42 PolarHBondContact O-N 2.96Å
40A95.4Very high97.6Very high116 Ų11651 Ų5196%0.95928%0.276SS*.SBendtrans-62.9-35.5-177.700000113.7
41S91.4Very high97.6Very high62 Ų6249.7 Ų49.743%0.43427%0.267SS..SBendtrans-85.5-24.7-179.257.80000113.1A39 R43A39-S41 VanDerWaalsContact C-N 3.32Å; A39-S41 PolarHBondContact O-N 2.94Å; S41-R43 WeakPolarHBondContact O-CG 2.92Å; S41-R43 PolarHBondContact O-N 3Å
42Q96.1Very high97.5Very high84 Ų8453.1 Ų53.139%0.39328%0.283SS..  trans40.860.3-172.1-58.6-178-2100112F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.49Å; F35-Q42 HydrophobicContact CE2-CB 4.21Å; F35-Q42 WeakPolarHBondContact CE2-O 3.39Å; F35-Q42 HydrophobicContact CZ-CB 4.25Å; S37-Q42 PolarHBondContact O-NE2 2.95Å; A39-Q42 WeakPolarHBondContact O-CG 3.4Å; A39-Q42 PolarHBondContact O-N 2.96Å; Q42-K67 WeakPolarHBondContact O-CE 3.38Å; Q42-K67 PolarHBondContact O-NZ 3.29Å
43R97.9Very high97.4Very high150 Ų15058.6 Ų58.657%0.56631%0.309SS*.  trans-123.1156.4177-68.4-171.8177.2-159.2-5.4110.8F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.28Å; S41-R43 WeakPolarHBondContact O-CG 2.92Å; S41-R43 PolarHBondContact O-N 3Å; R43-E45 PolarHBondContact O-N 2.84Å; R43-T63 HydrophobicContact CB-CG2 4.47Å; R43-T63 HydrophobicContact CG-CG2 4.34Å
44M98.4Very high97.4Very high8 Ų859.3 Ų59.34%0.03931%0.312CS..  trans-69.1125.5164.8-172.263.18200108V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.66Å; V33-M44 HydrophobicContact CG1-CG 4.16Å; V33-M44 HydrophobicContact CG1-SD 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.05Å; F35-M44 HydrophobicContact CB-CE 4.14Å; F35-M44 HydrophobicContact CB-SD 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; M44-E62 HydrophobicContact CB-CB 4.12Å; M44-E62 HydrophobicContact CE-CB 4.49Å; M44-E62 HydrophobicContact CG-CB 4.1Å; M44-T63 PolarHBondContact N-OG1 2.85Å; M44-V66 HydrophobicContact CE-CB 4.38Å; M44-V66 HydrophobicContact CE-CG1 3.37Å; M44-V66 HydrophobicContact CE-CG2 4.18Å
45E98.4Very high97.3Very high61 Ų6156.5 Ų56.529%0.28531%0.31SS..EExtended strand (participates in β ladder)trans-114.8140.6-174.4-65.2179.4169.900110.8V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.48Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 2.02Å; R43-E45 PolarHBondContact O-N 2.84Å; E45-R47 IonicContact OE2-CZ 3.9Å; E45-R47 IonicContact OE2-NH1 3.67Å; E45-R47 IonicContact OE2-NH2 3.68Å; E45-R47 PolarHBondContact OE2-NH2 2.82Å
46P98.4Very high97.3Very high47 Ų4760.3 Ų60.331%0.30534%0.336SS..EExtended strand (participates in β ladder)trans-67.3146173.528.7-34.2000111.3I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.74Å; P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.15Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å
47R98.1Very high97.2Very high110 Ų11066.2 Ų66.242%0.41536%0.363SS..  trans-130.2-2.4173.9-62.4-63.9178-130.2-2.4113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.37Å; F32-R47 PolarHBondContact O-N 2.71Å; R34-R47 HydrophobicContact CB-CG 3.99Å; E45-R47 IonicContact OE2-CZ 3.9Å; E45-R47 IonicContact OE2-NH1 3.67Å; E45-R47 IonicContact OE2-NH2 3.68Å; E45-R47 PolarHBondContact OE2-NH2 2.82Å
48A97.3Very high97.2Very high5 Ų566.3 Ų66.34%0.04136%0.36CS..SBendtrans-134.7144.5173.200000110.8T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.49Å; F32-A48 HydrophobicContact CB-CB 4.08Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.9Å; A48-I51 WeakPolarHBondContact O-CG2 3.15Å; A48-I51 PolarHBondContact O-N 3.39Å
49P97.4Very high97.3Very high102 Ų10264.7 Ų64.766%0.66235%0.349SS*.G310 helixtrans-59.3-36.8-177.1-26.535000113.9I51 E52P49-I51 PolarHBondContact O-N 3.42Å; P49-E52 WeakPolarHBondContact O-CB 3.02Å; P49-E52 PolarHBondContact O-N 3.02Å; P49-E52 VanDerWaalsContact O-N 3.15Å
50W97.4Very high97.4Very high17 Ų1767.1 Ų67.16%0.06436%0.358CS..G310 helixtrans-70.6-15-175.153.7-105.6000114.3V27 F32 A48 Q53 Y170 L178V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4.03Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.04Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.9Å; W50-Q53 WeakPolarHBondContact O-CG 3.12Å; W50-Q53 PolarHBondContact O-NE2 2.94Å; W50-Y170 HydrophobicContact CE3-CD1 4.32Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.34Å; W50-Y170 HydrophobicContact CH2-CG 4.05Å; W50-Y170 AromaticContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD2 4.18Å; W50-Y170 HydrophobicContact CZ3-CE1 4.35Å; W50-Y170 AromaticContact CZ3-CG 3.54Å; W50-Y170 HydrophobicContact CZ3-CG 3.54Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.36Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.11Å; W50-L178 HydrophobicContact CZ2-CG 4.38Å
51I98.2Very high97.5Very high0 Ų065.3 Ų65.30%033%0.329CS..G310 helixtrans-88.6-18.8174.3-163.271.6000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.06Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.49Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; P46-I51 HydrophobicContact CB-CG2 3.74Å; A48-I51 WeakPolarHBondContact O-CG2 3.15Å; A48-I51 PolarHBondContact O-N 3.39Å; P49-I51 PolarHBondContact O-N 3.42Å; I51-Q53 PolarHBondContact O-N 2.83Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.17Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 2.78Å; I51-Y58 HydrophobicContact CD1-CE1 4.13Å; I51-Y58 HydrophobicContact CG1-CE1 4.13Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.94Å; I51-W59 HydrophobicContact CG2-CZ2 4.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.32Å; I51-Y170 HydrophobicContact CD1-CD1 3.91Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å
52E97.1Very high97.8Very high125 Ų12563.9 Ų63.958%0.58432%0.316SS*.THydrogen-bonded Turntrans-64.3-21.5-176.8-64.9-178.2-174.500113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.15Å; P49-E52 WeakPolarHBondContact O-CB 3.02Å; P49-E52 PolarHBondContact O-N 3.02Å; P49-E52 VanDerWaalsContact O-N 3.15Å; E52-E54 PolarHBondContact O-N 3.35Å
53Q96.4Very high97.9Very high115 Ų11560.5 Ų60.554%0.53730%0.301SS..THydrogen-bonded Turntrans-72-13.6175.671.4-172.9-39.100113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.12Å; W50-Q53 PolarHBondContact O-NE2 2.94Å; I51-Q53 PolarHBondContact O-N 2.83Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 PolarHBondContact NE2-ND2 2.79Å
54E97.9Very high97.9Very high15 Ų1560.4 Ų60.47%0.0730%0.301CS..SBendtrans-66138.1177-64.1-58.4159.800110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.17Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 2.78Å; E52-E54 PolarHBondContact O-N 3.35Å; E54-Y58 HydrophobicContact CB-CD1 3.59Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.07Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.33Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 PolarHBondContact O-NE1 2.92Å; E54-R169 VanDerWaalsContact CD-NH2 3.33Å; E54-R169 IonicContact OE1-CZ 3.66Å; E54-R169 IonicContact OE1-NE 3.3Å; E54-R169 PolarHBondContact OE1-NE 3.43Å; E54-R169 IonicContact OE1-NH2 3.77Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 VanDerWaalsContact OE1-NH2 3.08Å; E54-R169 IonicContact OE2-CZ 3.97Å; E54-R169 IonicContact OE2-NE 2.75Å; E54-R169 IonicContact OE2-NH2 2.71Å; E54-R169 PolarHBondContact OE2-NH2 2.84Å; E54-N173 PolarHBondContact OE1-ND2 3.03Å
55G97.7Very high97.9Very high29 Ų2962.8 Ų62.830%0.29931%0.314SS..  trans-68.6167.4-175.200000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 3.3Å; G55-E57 VanDerWaalsContact O-N 3.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.34Å; G55-Y58 PolarHBondContact O-N 2.65Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 2.81Å
56P97.8Very high97.8Very high84 Ų8460.1 Ų60.155%0.54530%0.301SS..Hα-helixtrans-57.3-31.6179.424.2-33.1000112.9Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 3.13Å; P56-W59 PolarHBondContact O-N 2.65Å; P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 3.2Å
57E98.1Very high97.8Very high140 Ų14061.5 Ų61.565%0.65430%0.303SS*.Hα-helixtrans-62-37.3178.2-61.378.7-171.200112.4G55 Q61G55-E57 PolarHBondContact O-N 3.3Å; G55-E57 VanDerWaalsContact O-N 3.16Å; E57-Q61 VanDerWaalsContact O-CB 3.23Å; E57-Q61 WeakPolarHBondContact O-CB 3.47Å; E57-Q61 PolarHBondContact O-N 3.25Å
58Y98.2Very high97.8Very high19 Ų1959 Ų598%0.07531%0.305CS..Hα-helixtrans-63.3-52.7175171.3-94000110.1I51 E54 G55 P56 D60 Q61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.13Å; I51-Y58 HydrophobicContact CG1-CE1 4.13Å; E54-Y58 HydrophobicContact CB-CD1 3.59Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.07Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.33Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.34Å; G55-Y58 PolarHBondContact O-N 2.65Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 3.13Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 2.84Å; Y58-Q61 PolarHBondContact O-N 2.87Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 4.01Å; Y58-E62 HydrophobicContact CE2-CG 3.8Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.2Å; Y58-E62 WeakPolarHBondContact O-CG 3.36Å; Y58-E62 PolarHBondContact O-N 3.04Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.05Å; Y58-W166 AromaticContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.92Å; Y58-W166 HydrophobicContact CE2-CZ3 3.92Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 3.47Å
59W98.5Very high97.8Very high38 Ų3862.5 Ų62.514%0.14432%0.321CS..Hα-helixtrans-63.1-38.8-178.1-63.7111.1000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.83Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.94Å; I51-W59 HydrophobicContact CG2-CZ2 4.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.32Å; E54-W59 PolarHBondContact O-NE1 2.92Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 2.65Å; W59-T63 WeakPolarHBondContact O-CB 3.34Å; W59-T63 PolarHBondContact O-N 3.49Å; W59-T63 PolarHBondContact O-OG1 3.35Å
60D98.3Very high97.8Very high83 Ų8358.4 Ų58.444%0.44429%0.294SS..Hα-helixtrans-69.7-38.1176.9-77-17.5000112P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 3.2Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 2.84Å; D60-R64 WeakPolarHBondContact O-CB 3.38Å; D60-R64 VanDerWaalsContact O-CG 3.3Å; D60-R64 WeakPolarHBondContact O-CG 3.19Å; D60-R64 PolarHBondContact O-N 2.98Å; D60-R64 VanDerWaalsContact O-N 3.08Å; D60-R64 PolarHBondContact O-NE 3.27Å
61Q97.9Very high97.8Very high77 Ų7762.8 Ų62.836%0.3632%0.316SS..Hα-helixtrans-67.6-49.5175.1-175.562.553.700111.2E57 Y58 T63 R64 N65E57-Q61 VanDerWaalsContact O-CB 3.23Å; E57-Q61 WeakPolarHBondContact O-CB 3.47Å; E57-Q61 PolarHBondContact O-N 3.25Å; Y58-Q61 PolarHBondContact O-N 2.87Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 2.64Å; Q61-R64 PolarHBondContact O-N 2.96Å; Q61-R64 VanDerWaalsContact O-N 3.16Å; Q61-N65 PolarHBondContact NE2-OD1 3.19Å; Q61-N65 PolarHBondContact O-N 3.32Å; Q61-N65 PolarHBondContact O-ND2 3.15Å; Q61-N65 PolarHBondContact O-OD1 2.88Å
62E98.1Very high97.7Very high32 Ų3266.2 Ų66.215%0.1534%0.337CS..Hα-helixtrans-62.5-41.8179.8-71.3-56.998.900111.5M44 Y58 R64 N65 V66M44-E62 HydrophobicContact CB-CB 4.12Å; M44-E62 HydrophobicContact CE-CB 4.49Å; M44-E62 HydrophobicContact CG-CB 4.1Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 4.01Å; Y58-E62 HydrophobicContact CE2-CG 3.8Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.2Å; Y58-E62 WeakPolarHBondContact O-CG 3.36Å; Y58-E62 PolarHBondContact O-N 3.04Å; E62-R64 PolarHBondContact O-N 2.98Å; E62-N65 PolarHBondContact O-N 3.42Å; E62-N65 PolarHBondContact OE1-ND2 2.74Å; E62-V66 WeakPolarHBondContact O-CG2 3.45Å; E62-V66 PolarHBondContact O-N 2.87Å
63T98.6Very high97.7Very high13 Ų1360.4 Ų60.48%0.0831%0.31CS..Hα-helixtrans-61.2-42.5174.7-62.80000111.8R43 M44 W59 Q61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.47Å; R43-T63 HydrophobicContact CG-CG2 4.34Å; M44-T63 PolarHBondContact N-OG1 2.85Å; W59-T63 WeakPolarHBondContact O-CB 3.34Å; W59-T63 PolarHBondContact O-N 3.49Å; W59-T63 PolarHBondContact O-OG1 3.35Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 2.64Å; T63-V66 WeakPolarHBondContact O-CG2 3.48Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CB 3.27Å; T63-K67 VanDerWaalsContact O-CG 3.32Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.09Å
64R98.3Very high97.7Very high149 Ų14959.9 Ų59.956%0.56230%0.303SS*.Hα-helixtrans-64.9-42.4176-78.8-175.2-67.2139.6-0.6111.6D60 Q61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.38Å; D60-R64 VanDerWaalsContact O-CG 3.3Å; D60-R64 WeakPolarHBondContact O-CG 3.19Å; D60-R64 PolarHBondContact O-N 2.98Å; D60-R64 VanDerWaalsContact O-N 3.08Å; D60-R64 PolarHBondContact O-NE 3.27Å; Q61-R64 PolarHBondContact O-N 2.96Å; Q61-R64 VanDerWaalsContact O-N 3.16Å; E62-R64 PolarHBondContact O-N 2.98Å; R64-K67 PolarHBondContact O-N 3.23Å; R64-A68 WeakPolarHBondContact O-CB 3.48Å; R64-A68 PolarHBondContact O-N 3.25Å
65N97.3Very high97.7Very high58 Ų5863.6 Ų63.631%0.3133%0.326SS..Hα-helixtrans-60.1-49.2179.9-71.3-14000111.8Q61 E62 A68 H69Q61-N65 PolarHBondContact NE2-OD1 3.19Å; Q61-N65 PolarHBondContact O-N 3.32Å; Q61-N65 PolarHBondContact O-ND2 3.15Å; Q61-N65 PolarHBondContact O-OD1 2.88Å; E62-N65 PolarHBondContact O-N 3.42Å; E62-N65 PolarHBondContact OE1-ND2 2.74Å; N65-A68 PolarHBondContact O-N 2.85Å; N65-H69 PolarHBondContact O-N 3.27Å; N65-H69 PolarHBondContact O-ND1 3.39Å
66V97.8Very high97.7Very high4 Ų465.1 Ų65.12%0.02433%0.328CS..Hα-helixtrans-71.5-30.4179.4-63.90000113.1F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CB 4.05Å; A23-V66 HydrophobicContact CB-CG1 4.22Å; F35-V66 HydrophobicContact CB-CB 4.47Å; F35-V66 HydrophobicContact CB-CG2 3.92Å; F35-V66 HydrophobicContact CD1-CB 4.36Å; F35-V66 HydrophobicContact CD1-CG2 3.99Å; F35-V66 HydrophobicContact CD2-CB 4.45Å; F35-V66 HydrophobicContact CD2-CG2 3.31Å; F35-V66 HydrophobicContact CE1-CG2 4.34Å; F35-V66 HydrophobicContact CE2-CG2 3.7Å; F35-V66 HydrophobicContact CG-CB 4.19Å; F35-V66 HydrophobicContact CG-CG2 3.47Å; F35-V66 VanDerWaalsContact CG-CG2 3.47Å; F35-V66 HydrophobicContact CZ-CG2 4.21Å; M44-V66 HydrophobicContact CE-CB 4.38Å; M44-V66 HydrophobicContact CE-CG1 3.37Å; M44-V66 HydrophobicContact CE-CG2 4.18Å; E62-V66 WeakPolarHBondContact O-CG2 3.45Å; E62-V66 PolarHBondContact O-N 2.87Å; T63-V66 WeakPolarHBondContact O-CG2 3.48Å; V66-H69 PolarHBondContact O-N 2.95Å; V66-S70 WeakPolarHBondContact O-CB 3.42Å; V66-S70 PolarHBondContact O-N 3.28Å; V66-S70 PolarHBondContact O-OG 2.89Å
67K98.1Very high97.7Very high77 Ų7761.6 Ų61.634%0.33530%0.304SS..Hα-helixtrans-64.9-43.2170.9-78.3-176.3178.6-179.80111.5F35 Q42 T63 R64 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 3.97Å; Q42-K67 WeakPolarHBondContact O-CE 3.38Å; Q42-K67 PolarHBondContact O-NZ 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CB 3.27Å; T63-K67 VanDerWaalsContact O-CG 3.32Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.09Å; R64-K67 PolarHBondContact O-N 3.23Å; K67-S70 PolarHBondContact O-N 2.99Å; K67-S70 PolarHBondContact O-OG 2.89Å; K67-Q71 PolarHBondContact O-N 2.97Å
68A97.9Very high97.6Very high57 Ų5756.6 Ų56.647%0.47129%0.29SS..Hα-helixtrans-62.8-43175.400000111.9R64 N65 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.48Å; R64-A68 PolarHBondContact O-N 3.25Å; N65-A68 PolarHBondContact O-N 2.85Å; A68-Q71 PolarHBondContact O-N 3.4Å; A68-T72 PolarHBondContact O-N 2.79Å; A68-T72 VanDerWaalsContact O-N 3.11Å; A68-T72 PolarHBondContact O-OG1 2.8Å
69H96.9Very high97.6Very high78 Ų7857.9 Ų57.936%0.36130%0.3SS..Hα-helixtrans-61.5-44.7174.4-80.884.4000112F8 F21 N65 V66 Q71 T72 D73F8-H69 HydrophobicContact CE2-CB 4.28Å; F8-H69 AromaticContact CE2-CD2 3.84Å; F8-H69 AromaticContact CE2-CG 3.97Å; F21-H69 HydrophobicContact CE2-CB 4.27Å; F21-H69 HydrophobicContact CZ-CB 4.19Å; N65-H69 PolarHBondContact O-N 3.27Å; N65-H69 PolarHBondContact O-ND1 3.39Å; V66-H69 PolarHBondContact O-N 2.95Å; H69-Q71 PolarHBondContact O-N 3.05Å; H69-T72 CarbonylContact O-C 3.58Å; H69-T72 WeakPolarHBondContact O-CA 3.43Å; H69-T72 WeakPolarHBondContact O-CB 3.27Å; H69-T72 PolarHBondContact O-N 2.86Å; H69-D73 PolarHBondContact O-N 2.82Å
70S96.9Very high97.6Very high16 Ų1656.6 Ų56.611%0.11230%0.296CS..Hα-helixtrans-60-31.9178.368.60000113.9F21 V66 K67 R74F21-S70 VanDerWaalsContact CG-CB 3.42Å; V66-S70 WeakPolarHBondContact O-CB 3.42Å; V66-S70 PolarHBondContact O-N 3.28Å; V66-S70 PolarHBondContact O-OG 2.89Å; K67-S70 PolarHBondContact O-N 2.99Å; K67-S70 PolarHBondContact O-OG 2.89Å; S70-R74 WeakPolarHBondContact O-CB 3.18Å; S70-R74 PolarHBondContact O-N 3.22Å
71Q97.3Very high97.6Very high109 Ų10956.1 Ų56.151%0.50929%0.288SS..Hα-helixtrans-73-34.2172.2-62.8-48.6-61.400112.5K67 A68 H69 V75K67-Q71 PolarHBondContact O-N 2.97Å; A68-Q71 PolarHBondContact O-N 3.4Å; H69-Q71 PolarHBondContact O-N 3.05Å; Q71-V75 WeakPolarHBondContact O-CG2 3.41Å; Q71-V75 PolarHBondContact O-N 2.82Å
72T97.6Very high97.5Very high73 Ų7354.6 Ų54.645%0.44829%0.293SS..Hα-helixtrans-65.5-52175.7-550000110.2A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 2.79Å; A68-T72 VanDerWaalsContact O-N 3.11Å; A68-T72 PolarHBondContact O-OG1 2.8Å; H69-T72 CarbonylContact O-C 3.58Å; H69-T72 WeakPolarHBondContact O-CA 3.43Å; H69-T72 WeakPolarHBondContact O-CB 3.27Å; H69-T72 PolarHBondContact O-N 2.86Å; T72-R74 PolarHBondContact O-N 2.9Å; T72-V75 WeakPolarHBondContact O-CA 3.13Å; T72-V75 WeakPolarHBondContact O-CB 3.2Å; T72-V75 PolarHBondContact O-N 2.84Å; T72-D76 PolarHBondContact O-N 3.45Å
73D96.8Very high97.5Very high3 Ų355.5 Ų55.52%0.01630%0.295CS..Hα-helixtrans-57.9-35.1177.4-77.524.4000112.7S10 F21 H69 V75 D76 L77S10-D73 WeakPolarHBondContact CB-OD2 3.42Å; S10-D73 WeakPolarHBondContact OG-CB 3.37Å; S10-D73 PolarHBondContact OG-OD2 3.05Å; F21-D73 HydrophobicContact CD2-CB 4.5Å; H69-D73 PolarHBondContact O-N 2.82Å; D73-V75 VanDerWaalsContact C-N 3.35Å; D73-D76 PolarHBondContact O-N 2.75Å; D73-L77 WeakPolarHBondContact O-CB 3.36Å; D73-L77 VanDerWaalsContact O-CG 3.32Å; D73-L77 WeakPolarHBondContact O-CG 3.3Å; D73-L77 PolarHBondContact O-N 3.07Å
74R96.4Very high97.5Very high103 Ų10358 Ų5839%0.38930%0.304SS..Hα-helixtrans-60.7-44.5174.2174-172167.2163.213.5111.6E18 P19 S70 T72E18-R74 IonicContact OE1-CZ 3.92Å; E18-R74 IonicContact OE1-NH1 2.77Å; E18-R74 PolarHBondContact OE1-NH1 2.81Å; E18-R74 IonicContact OE1-NH2 3.53Å; E18-R74 PolarHBondContact OE1-NH2 3.1Å; E18-R74 WeakPolarHBondContact OE2-CD 3.48Å; E18-R74 IonicContact OE2-CZ 3.6Å; E18-R74 IonicContact OE2-NE 2.82Å; E18-R74 PolarHBondContact OE2-NE 2.85Å; E18-R74 IonicContact OE2-NH1 2.99Å; E18-R74 PolarHBondContact OE2-NH1 3.23Å; E18-R74 IonicContact OE2-NH2 3.36Å; E18-R74 PolarHBondContact OE2-NH2 3.15Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.27Å; S70-R74 WeakPolarHBondContact O-CB 3.18Å; S70-R74 PolarHBondContact O-N 3.22Å; T72-R74 PolarHBondContact O-N 2.9Å
75V97.6Very high97.4Very high93 Ų9358.1 Ų58.156%0.56432%0.315SS*.Hα-helixtrans-69-39.4177.1175.20000110.3Q71 T72 D73 G78 T79Q71-V75 WeakPolarHBondContact O-CG2 3.41Å; Q71-V75 PolarHBondContact O-N 2.82Å; T72-V75 WeakPolarHBondContact O-CA 3.13Å; T72-V75 WeakPolarHBondContact O-CB 3.2Å; T72-V75 PolarHBondContact O-N 2.84Å; D73-V75 VanDerWaalsContact C-N 3.35Å; V75-G78 PolarHBondContact O-N 3.13Å; V75-T79 PolarHBondContact O-N 2.9Å; V75-T79 PolarHBondContact O-OG1 2.94Å; V75-T79 VanDerWaalsContact O-OG1 3.05Å
76D97.9Very high97.5Very high62 Ų6258.2 Ų58.233%0.33231%0.314SS..Hα-helixtrans-66.8-37.9179.8-69.8-23000112T72 D73 G78 T79 L80 I94T72-D76 PolarHBondContact O-N 3.45Å; D73-D76 PolarHBondContact O-N 2.75Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.3Å; D76-T79 CarbonylContact O-C 3.57Å; D76-T79 WeakPolarHBondContact O-CB 3.33Å; D76-T79 PolarHBondContact O-N 3.19Å; D76-L80 WeakPolarHBondContact O-CB 3.42Å; D76-L80 VanDerWaalsContact O-CG 3.3Å; D76-L80 WeakPolarHBondContact O-CG 3.32Å; D76-L80 PolarHBondContact O-N 2.82Å; D76-I94 HydrophobicContact CB-CD1 3.74Å
77L97.9Very high97.4Very high10 Ų1061.8 Ų61.85%0.05234%0.339CS..Hα-helixtrans-57-40.5172.5-81.3164.9000111.9P19 D73 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.61Å; D73-L77 WeakPolarHBondContact O-CB 3.36Å; D73-L77 VanDerWaalsContact O-CG 3.32Å; D73-L77 WeakPolarHBondContact O-CG 3.3Å; D73-L77 PolarHBondContact O-N 3.07Å; L77-R81 VanDerWaalsContact O-CB 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.41Å; L77-R81 PolarHBondContact O-N 2.79Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.07Å; L77-Y117 HydrophobicContact CD2-CE2 4.31Å
78G96.3Very high97.1Very high34 Ų3464.3 Ų64.335%0.35135%0.352SS..Hα-helixtrans-68.8-38.7174.600000112.8V75 D76 G82V75-G78 PolarHBondContact O-N 3.13Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.3Å; G78-G82 PolarHBondContact O-N 3.32Å
79T97.7Very high96.9Very high47 Ų4765.6 Ų65.629%0.28836%0.363SS..Hα-helixtrans-67.6-49.1179.1-60.60000111.8V75 D76 R81 G82 Y83V75-T79 PolarHBondContact O-N 2.9Å; V75-T79 PolarHBondContact O-OG1 2.94Å; V75-T79 VanDerWaalsContact O-OG1 3.05Å; D76-T79 CarbonylContact O-C 3.57Å; D76-T79 WeakPolarHBondContact O-CB 3.33Å; D76-T79 PolarHBondContact O-N 3.19Å; T79-R81 PolarHBondContact O-N 3.12Å; T79-G82 WeakPolarHBondContact O-CA 3.41Å; T79-G82 PolarHBondContact O-N 3.09Å; T79-Y83 HydrophobicContact CG2-CD1 4.35Å; T79-Y83 HydrophobicContact CG2-CE1 3.72Å; T79-Y83 HydrophobicContact CG2-CE2 3.92Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 3.33Å
80L98.2Very high96.8Very high11 Ų1163.2 Ų63.26%0.05836%0.359CS..Hα-helixtrans-62.3-43.7179.5-69.2174.2000111.3D76 G82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.42Å; D76-L80 VanDerWaalsContact O-CG 3.3Å; D76-L80 WeakPolarHBondContact O-CG 3.32Å; D76-L80 PolarHBondContact O-N 2.82Å; L80-G82 PolarHBondContact O-N 2.83Å; L80-Y83 HydrophobicContact CD2-CD2 4.18Å; L80-Y83 PolarHBondContact O-N 3.38Å; L80-Y84 HydrophobicContact CD2-CE2 4.48Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.44Å; L80-Y84 PolarHBondContact O-N 2.95Å; L80-I94 HydrophobicContact CD1-CD1 3.54Å; L80-I94 HydrophobicContact CD1-CG1 3.64Å; L80-Y117 HydrophobicContact CB-CD1 4.5Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.14Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CD2 3.46Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.46Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.96Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; L80-Y122 HydrophobicContact CD2-CD2 4.28Å; L80-Y122 HydrophobicContact CD2-CE1 3.83Å; L80-Y122 HydrophobicContact CD2-CE2 3.52Å; L80-Y122 VanDerWaalsContact CD2-OH 3.28Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.07Å
81R97.3Very high96.8Very high72 Ų7265.9 Ų65.927%0.27238%0.378SS..Hα-helixtrans-53.2-41.1172.7-174.4-171.567.4-177.511111.7L77 T79 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.41Å; L77-R81 PolarHBondContact O-N 2.79Å; T79-R81 PolarHBondContact O-N 3.12Å; R81-N85 PolarHBondContact O-N 3.03Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.21Å; R81-Q86 PolarHBondContact O-N 3.42Å; R81-E88 IonicContact CZ-OE1 3.86Å; R81-E88 IonicContact NH1-OE1 3.15Å; R81-E88 PolarHBondContact NH1-OE1 3.18Å; R81-E88 IonicContact NH2-OE1 3.67Å; R81-E88 PolarHBondContact NH2-OE1 3.33Å
82G97.3Very high96.9Very high45 Ų4561.5 Ų61.546%0.46436%0.357SS..Hα-helixtrans-65.3-46.1174.600000113.1G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.32Å; T79-G82 WeakPolarHBondContact O-CA 3.41Å; T79-G82 PolarHBondContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 2.83Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.23Å; G82-N85 PolarHBondContact O-N 2.86Å
83Y98.1Very high97Very high51 Ų5159.6 Ų59.620%0.235%0.346CS..Hα-helixtrans-60-37.5178.1-66.6-9.2000112.8T79 L80 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.35Å; T79-Y83 HydrophobicContact CG2-CE1 3.72Å; T79-Y83 HydrophobicContact CG2-CE2 3.92Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.47Å; T79-Y83 PolarHBondContact O-N 3.33Å; L80-Y83 HydrophobicContact CD2-CD2 4.18Å; L80-Y83 PolarHBondContact O-N 3.38Å; Y83-A138 HydrophobicContact CD2-CB 4.38Å; Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CD2-CD1 4.47Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.05Å; Y83-I141 HydrophobicContact CE2-CG2 4.09Å; Y83-I141 HydrophobicContact CG-CD1 4.23Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.4Å; Y83-K145 PolarHBondContact OH-NZ 3.1Å
84Y98Very high97Very high66 Ų6659.9 Ų59.926%0.25935%0.347SS..THydrogen-bonded Turntrans-91.43.9180-69.5-71.5000114.2L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.48Å; L80-Y84 VanDerWaalsContact O-CD2 3.27Å; L80-Y84 WeakPolarHBondContact O-CD2 3.44Å; L80-Y84 PolarHBondContact O-N 2.95Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.23Å; Y84-Q86 PolarHBondContact O-N 3.29Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 HydrophobicContact CE2-CE2 4.04Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.13Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.93Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; Y84-A138 HydrophobicContact CD1-CB 4.26Å; Y84-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CE1-CB 3.69Å; Y84-A138 HydrophobicContact CE2-CB 3.95Å
85N97.1Very high97.2Very high151 Ų15158.9 Ų58.981%0.80735%0.347SS*.THydrogen-bonded Turntrans51.940.2-177.3-57.2-63.7000113.3R81 G82R81-N85 PolarHBondContact O-N 3.03Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 2.86Å
86Q97.6Very high97.2Very high60 Ų6055.2 Ų55.228%0.2832%0.324SS..  trans-88.6155.5-176.2-71.7166.2-33.300112.3R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.21Å; R81-Q86 PolarHBondContact O-N 3.42Å; Y84-Q86 PolarHBondContact O-N 3.29Å; Q86-H92 PolarHBondContact NE2-CE1 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 3.24Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.3Å; Q86-Y117 PolarHBondContact OE1-OH 3.49Å; Q86-D118 PolarHBondContact NE2-OD2 2.9Å
87S95.8Very high97.3Very high80 Ų8053.1 Ų53.156%0.55931%0.312SS*.  trans-71.1147.6179.5174.60000112.4A89 G90S87-A89 PolarHBondContact O-N 2.87Å; S87-A89 PolarHBondContact OG-N 3.37Å; S87-G90 PolarHBondContact O-N 2.87Å
88E92.9Very high97.3Very high129 Ų12954.1 Ų54.160%0.60332%0.316SS*.THydrogen-bonded Turntrans-68-18.1174.1-51.7-155.7128.300113.9P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 WeakPolarHBondContact CG-O 3.36Å; R81-E88 IonicContact CZ-OE1 3.86Å; R81-E88 IonicContact NH1-OE1 3.15Å; R81-E88 PolarHBondContact NH1-OE1 3.18Å; R81-E88 IonicContact NH2-OE1 3.67Å; R81-E88 PolarHBondContact NH2-OE1 3.33Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A93.8Very high97.4Very high85 Ų8552.5 Ų52.570%0.70230%0.299SS*.THydrogen-bonded Turntrans-79-14.8179.200000113S87S87-A89 PolarHBondContact O-N 2.87Å; S87-A89 PolarHBondContact OG-N 3.37Å
90G94.5Very high97.5Very high27 Ų2750.3 Ų50.328%0.27829%0.286SS..SBendtrans-76137.3-179.200000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.15Å; S87-G90 PolarHBondContact O-N 2.87Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 2.95Å; G90-H92 VanDerWaalsContact O-CD2 3.26Å
91S97.7Very high97.5Very high73 Ų7351.2 Ų51.251%0.5129%0.291SS..  trans-83.6133.6163.9178.10000108.5S12S12-S91 WeakPolarHBondContact O-CB 3.43Å; S12-S91 PolarHBondContact O-OG 2.82Å
92H98.4Very high97.6Very high16 Ų1647.9 Ų47.97%0.07428%0.278CS..  trans-133.3153.7-175-64.9-73.8000110.3S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 3.02Å; S12-H92 PolarHBondContact OG-N 3.38Å; S12-H92 PolarHBondContact OG-O 2.93Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; Q86-H92 PolarHBondContact NE2-CE1 3.07Å; Q86-H92 PolarHBondContact OE1-CE1 3.24Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.3Å; G90-H92 PolarHBondContact O-CD2 2.95Å; G90-H92 VanDerWaalsContact O-CD2 3.26Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 3.31Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.95Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; H92-D118 WeakPolarHBondContact CA-OD1 3.5Å; H92-D118 WeakPolarHBondContact CB-OD1 3.5Å; H92-D118 IonicContact CE1-OD2 2.99Å; H92-D118 IonicContact CG-OD1 3.45Å; H92-D118 IonicContact CG-OD2 3.77Å; H92-D118 IonicContact ND1-OD1 3.13Å; H92-D118 IonicContact ND1-OD2 2.69Å; H92-D118 PolarHBondContact ND1-OD2 2.71Å
93T98.8Very high97.6Very high34 Ų3445.9 Ų45.921%0.20926%0.258CS..EExtended strand (participates in β ladder)trans-126.1130.8-175.4-52.50000111.4T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.01Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.28Å; S10-T93 WeakPolarHBondContact O-CA 3.34Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.42Å; T93-D118 PolarHBondContact N-OD1 2.77Å; T93-D118 PolarHBondContact O-N 3Å
94I98.8Very high97.4Very high8 Ų849.7 Ų49.74%0.04129%0.289CS..EExtended strand (participates in β ladder)trans-104.5134.6161.7-64.7173.8000107.7T9 S10 D76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.2Å; S10-I94 PolarHBondContact N-O 2.86Å; S10-I94 PolarHBondContact O-N 3.03Å; D76-I94 HydrophobicContact CB-CD1 3.74Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.99Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.07Å; L80-I94 HydrophobicContact CD1-CD1 3.54Å; L80-I94 HydrophobicContact CD1-CG1 3.64Å; I94-I96 HydrophobicContact CG2-CD1 4.3Å; I94-I96 HydrophobicContact CG2-CG1 4.01Å; I94-A116 WeakPolarHBondContact CA-O 3.34Å; I94-Y117 HydrophobicContact CG1-CD2 3.96Å; I94-Y117 HydrophobicContact CG1-CE2 4.36Å
95Q98.8Very high97.3Very high82 Ų8250.9 Ų50.938%0.38330%0.3SS..EExtended strand (participates in β ladder)trans-125.2136.3171.3-59175.3-98.900108.9F8 T9 T93 D115 A116F8-Q95 WeakPolarHBondContact O-CA 3.42Å; T9-Q95 HydrophobicContact CG2-CG 4.34Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; Q95-D115 CarbonylContact O-C 3.58Å; Q95-D115 VanDerWaalsContact O-CA 3.29Å; Q95-D115 WeakPolarHBondContact O-CA 3.14Å; Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 2.04Å; Q95-A116 PolarHBondContact O-N 3.21Å
96I98.7Very high97.2Very high17 Ų1744.3 Ų44.39%0.08727%0.267CS..EExtended strand (participates in β ladder)trans-128.2133.6178.8-57.8172.9000108.2F7 F8 I94 Y98 Q113 Q114 D115F7-I96 CarbonylContact C-O 3.58Å; F7-I96 WeakPolarHBondContact CA-O 3.33Å; F8-I96 HydrophobicContact CB-CB 4.2Å; F8-I96 PolarHBondContact N-O 2.84Å; F8-I96 PolarHBondContact O-N 3.33Å; I94-I96 HydrophobicContact CG2-CD1 4.3Å; I94-I96 HydrophobicContact CG2-CG1 4.01Å; I96-Y98 HydrophobicContact CG2-CD1 4.1Å; I96-Q113 VanDerWaalsContact CG2-NE2 3.31Å; I96-Q114 WeakPolarHBondContact CA-O 3.23Å; I96-D115 HydrophobicContact CG1-CB 4.4Å
97M98.8Very high97.2Very high17 Ų1749.5 Ų49.58%0.08428%0.284CS..EExtended strand (participates in β ladder)trans-125.4126.4169.2-172.6-77.1-66.400109.3Y6 F7 Y112 Q113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.23Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CZ-CG 4.09Å; M97-Y112 HydrophobicContact CE-CD1 4Å; M97-Y112 HydrophobicContact CE-CG 4.09Å; M97-Q113 CarbonylContact O-C 3.59Å; M97-Q113 WeakPolarHBondContact O-CA 3.33Å; M97-Q114 HydrophobicContact CB-CG 4.01Å; M97-Q114 HydrophobicContact CE-CG 3.81Å; M97-Q114 PolarHBondContact N-O 3.37Å; M97-Q114 PolarHBondContact O-N 2.87Å
98Y98.8Very high97.3Very high32 Ų3248.1 Ų48.113%0.12527%0.27CS..EExtended strand (participates in β ladder)trans-144.2158.9173.771-88.8000111.3R5 Y6 F8 I96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.39Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.73Å; Y6-Y98 HydrophobicContact CD2-CE2 3.73Å; Y6-Y98 AromaticContact CD2-CZ 3.87Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 HydrophobicContact CG-CE2 4.1Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 2.63Å; Y6-Y98 PolarHBondContact O-N 3.21Å; Y6-Y98 VanDerWaalsContact O-N 3.17Å; F8-Y98 HydrophobicContact CD2-CE1 4.24Å; F8-Y98 HydrophobicContact CE1-CE1 4.06Å; F8-Y98 AromaticContact CE2-CE1 3.6Å; F8-Y98 HydrophobicContact CE2-CE1 3.6Å; F8-Y98 AromaticContact CZ-CE1 3.51Å; F8-Y98 HydrophobicContact CZ-CE1 3.51Å; F8-Y98 AromaticContact CZ-CZ 3.85Å; F8-Y98 VanDerWaalsContact CZ-OH 3.25Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.22Å; I96-Y98 HydrophobicContact CG2-CD1 4.1Å; Y98-Y112 WeakPolarHBondContact CA-O 3.22Å; Y98-Y112 VanDerWaalsContact CB-O 3.23Å; Y98-Y112 WeakPolarHBondContact CB-O 3.02Å; Y98-Y158 AromaticContact CD2-CE1 3.83Å; Y98-Y158 HydrophobicContact CD2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å
99G98.7Very high97.6Very high0 Ų047.4 Ų47.40%027%0.27CS..EExtended strand (participates in β ladder)trans154.1-171.7-179.400000113.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.32Å; G99-G111 CarbonylContact O-C 3.56Å; G99-G111 WeakPolarHBondContact O-CA 3.38Å; G99-Y112 PolarHBondContact N-O 3.27Å; G99-Y112 VanDerWaalsContact N-O 3.07Å; G99-Y112 PolarHBondContact O-N 3.44Å; G99-L159 WeakPolarHBondContact O-CD2 3.49Å
100C98.8Very high97.8Very high0 Ų047.9 Ų47.90%025%0.254CS..EExtended strand (participates in β ladder)trans-135.9146.1-171.752.20000111.5S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.29Å; M4-C100 PolarHBondContact N-O 3.06Å; M4-C100 PolarHBondContact O-N 2.84Å; C100-L108 HydrophobicContact CB-CD1 3.63Å; C100-R110 WeakPolarHBondContact CA-O 3.36Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.46Å; C100-C163 PolarHBondContact N-SG 2.78Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 3.47Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.97Å; C100-V164 HydrophobicContact CB-CG2 4.35Å
101D98.8Very high98Very high31 Ų3146.8 Ų46.817%0.16624%0.243CC..EExtended strand (participates in β ladder)trans-109.4137170.9-63.9-4.9000109.1H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.43Å; R5-D101 IonicContact CZ-OD1 3.48Å; R5-D101 IonicContact NE-OD1 2.83Å; R5-D101 PolarHBondContact NE-OD1 2.7Å; R5-D101 VanDerWaalsContact NH2-CG 3.33Å; R5-D101 IonicContact NH2-OD1 2.97Å; R5-D101 PolarHBondContact NH2-OD1 3.43Å; R5-D101 IonicContact NH2-OD2 2.65Å; R5-D101 PolarHBondContact NH2-OD2 3.1Å; R5-D101 VanDerWaalsContact NH2-OD2 3.13Å; D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3.28Å; D101-R110 PolarHBondContact N-O 3.31Å; D101-R110 PolarHBondContact O-N 2.88Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.44Å; D101-Y112 PolarHBondContact OD2-OH 3.43Å; D101-Y112 VanDerWaalsContact OD2-OH 3.1Å
102V98.6Very high98Very high2 Ų245.2 Ų45.21%0.01223%0.226CC..EExtended strand (participates in β ladder)trans-124.4145.1179.3-60.30000112.4S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.31Å; S1-V102 VanDerWaalsContact CB-O 3.32Å; S1-V102 WeakPolarHBondContact CB-O 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 2.95Å; H2-V102 PolarHBondContact O-N 2.9Å; V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.48Å; V102-R107 WeakPolarHBondContact CB-O 3.3Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; 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 4.21Å
103G97.6Very high98Very high3 Ų345.4 Ų45.43%0.03123%0.227CC..  trans-73.2175173.700000112.2D105 G106 R107G103-D105 PolarHBondContact O-N 3.15Å; G103-G106 WeakPolarHBondContact O-CA 3.4Å; G103-G106 PolarHBondContact O-N 3.08Å; G103-R107 PolarHBondContact N-O 3.46Å
104P95.4Very high98Very high131 Ų13147.7 Ų47.785%0.85124%0.235SC*.THydrogen-bonded Turntrans-59.3-25.5173.2-2334.1000113.7G106P104-G106 PolarHBondContact O-N 3.49Å
105D95.5Very high98Very high91 Ų9148.3 Ų48.349%0.48724%0.238SC..THydrogen-bonded Turntrans-80.53.2173.171.5-15000113G103 R107G103-D105 PolarHBondContact O-N 3.15Å; D105-R107 PolarHBondContact O-N 3.23Å; D105-R107 WeakPolarHBondContact OD1-CB 3.33Å; D105-R107 PolarHBondContact OD1-N 3.08Å; D105-R107 WeakPolarHBondContact OD2-CD 2.98Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; D105-R107 IonicContact OD2-CZ 3.57Å; D105-R107 IonicContact OD2-NE 3.35Å; D105-R107 IonicContact OD2-NH1 2.85Å; D105-R107 PolarHBondContact OD2-NH1 3.1Å
106G95.1Very high98Very high13 Ų1345.2 Ų45.213%0.13423%0.227CC..  trans72.83.3-178.700000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.4Å; G103-G106 PolarHBondContact O-N 3.08Å; P104-G106 PolarHBondContact O-N 3.49Å; G106-V164 WeakPolarHBondContact O-CG1 3.26Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 PolarHBondContact O-NE 3.2Å; G106-R168 PolarHBondContact O-NH2 3.35Å
107R97.4Very high98Very high168 Ų16844.9 Ų44.963%0.63423%0.225SC*.  trans-78.4149.3179.5-65.6-172-178.8131.8-11.4111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.48Å; V102-R107 WeakPolarHBondContact CB-O 3.3Å; G103-R107 PolarHBondContact N-O 3.46Å; D105-R107 PolarHBondContact O-N 3.23Å; D105-R107 WeakPolarHBondContact OD1-CB 3.33Å; D105-R107 PolarHBondContact OD1-N 3.08Å; D105-R107 WeakPolarHBondContact OD2-CD 2.98Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; D105-R107 IonicContact OD2-CZ 3.57Å; D105-R107 IonicContact OD2-NE 3.35Å; D105-R107 IonicContact OD2-NH1 2.85Å; D105-R107 PolarHBondContact OD2-NH1 3.1Å; R107-L109 PolarHBondContact O-N 3.12Å
108L98.4Very high98Very high51 Ų5147.1 Ų47.127%0.26724%0.237SC..EExtended strand (participates in β ladder)trans-58124.4175.5-174.571.3000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.63Å; L108-R110 WeakPolarHBondContact CD1-O 3.42Å; L108-L129 HydrophobicContact CD2-CD1 4.15Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.83Å
109L98.3Very high98Very high115 Ų11548.3 Ų48.360%0.60226%0.259SS*.EExtended strand (participates in β ladder)trans-94.2-43.7167.7-65.1178000110.5D101 R107D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3.28Å; R107-L109 PolarHBondContact O-N 3.12Å
110R98.1Very high98Very high94 Ų9456 Ų5636%0.35529%0.292SS..EExtended strand (participates in β ladder)trans-157.3143-177-173.6162.3169152.111111.6C100 D101 L108 Y112 E127C100-R110 WeakPolarHBondContact CA-O 3.36Å; D101-R110 PolarHBondContact N-O 3.31Å; D101-R110 PolarHBondContact O-N 2.88Å; L108-R110 WeakPolarHBondContact CD1-O 3.42Å; R110-Y112 HydrophobicContact CB-CE2 4.03Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 WeakPolarHBondContact CD-OH 3.32Å; R110-Y112 HydrophobicContact CG-CD2 4.35Å; R110-Y112 HydrophobicContact CG-CE1 4.19Å; R110-Y112 HydrophobicContact CG-CE2 3.68Å; R110-Y112 VanDerWaalsContact NE-CE1 3.25Å; R110-Y112 PolarHBondContact NE-OH 2.82Å; R110-E127 VanDerWaalsContact CZ-CG 3.44Å; R110-E127 IonicContact CZ-OE1 2.8Å; R110-E127 IonicContact NH1-OE1 3.55Å; R110-E127 PolarHBondContact NH1-OE1 3.07Å; R110-E127 IonicContact NH1-OE2 3.46Å; R110-E127 VanDerWaalsContact NH2-CG 3.27Å; R110-E127 IonicContact NH2-OE1 3.08Å; R110-E127 PolarHBondContact NH2-OE1 2.89Å
111G98.5Very high98Very high4 Ų462.3 Ų62.34%0.04133%0.326CS..EExtended strand (participates in β ladder)trans-111.7155.2169.800000111.3G99G99-G111 CarbonylContact O-C 3.56Å; G99-G111 WeakPolarHBondContact O-CA 3.38Å
112Y98.6Very high98Very high40 Ų4061.2 Ų61.216%0.15732%0.32CS..EExtended strand (participates in β ladder)trans-134.9139.7-177.3-59.6-94.1000110.6M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4Å; M97-Y112 HydrophobicContact CE-CG 4.09Å; Y98-Y112 WeakPolarHBondContact CA-O 3.22Å; Y98-Y112 VanDerWaalsContact CB-O 3.23Å; Y98-Y112 WeakPolarHBondContact CB-O 3.02Å; G99-Y112 PolarHBondContact N-O 3.27Å; G99-Y112 VanDerWaalsContact N-O 3.07Å; G99-Y112 PolarHBondContact O-N 3.44Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.44Å; D101-Y112 PolarHBondContact OD2-OH 3.43Å; D101-Y112 VanDerWaalsContact OD2-OH 3.1Å; R110-Y112 HydrophobicContact CB-CE2 4.03Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 WeakPolarHBondContact CD-OH 3.32Å; R110-Y112 HydrophobicContact CG-CD2 4.35Å; R110-Y112 HydrophobicContact CG-CE1 4.19Å; R110-Y112 HydrophobicContact CG-CE2 3.68Å; R110-Y112 VanDerWaalsContact NE-CE1 3.25Å; R110-Y112 PolarHBondContact NE-OH 2.82Å
113Q98.5Very high98Very high20 Ų2061.3 Ų61.39%0.09332%0.32CS..EExtended strand (participates in β ladder)trans-148.7116.2158.5171.976.531.200105.7I96 M97 D115 A124 L125 W132 L155I96-Q113 VanDerWaalsContact CG2-NE2 3.31Å; M97-Q113 CarbonylContact O-C 3.59Å; M97-Q113 WeakPolarHBondContact O-CA 3.33Å; Q113-D115 PolarHBondContact NE2-OD1 3.48Å; Q113-A124 WeakPolarHBondContact O-CA 3.34Å; Q113-L125 HydrophobicContact CB-CB 3.89Å; Q113-L125 HydrophobicContact CB-CD2 4.26Å; Q113-L125 PolarHBondContact O-N 2.92Å; Q113-W132 HydrophobicContact CG-CH2 4.34Å; Q113-W132 HydrophobicContact CG-CZ3 4.3Å; Q113-L155 HydrophobicContact CB-CD1 4.09Å; Q113-L155 HydrophobicContact CG-CD1 3.79Å; Q113-L155 HydrophobicContact CG-CD2 4.44Å
114Q98.4Very high98Very high83 Ų8362.6 Ų62.639%0.38833%0.33SS..EExtended strand (participates in β ladder)trans-144.5137.9177.366.3-168.440.400110.7I96 M97 A124I96-Q114 WeakPolarHBondContact CA-O 3.23Å; M97-Q114 HydrophobicContact CB-CG 4.01Å; M97-Q114 HydrophobicContact CE-CG 3.81Å; M97-Q114 PolarHBondContact N-O 3.37Å; M97-Q114 PolarHBondContact O-N 2.87Å; Q114-A124 HydrophobicContact CB-CB 3.94Å
115D98.7Very high98.2Very high20 Ų2057 Ų5711%0.10729%0.293CS..EExtended strand (participates in β ladder)trans-121.3141.9-175.8-55.78.5000108.6Q95 I96 Q113 Y122 I123 W146Q95-D115 CarbonylContact O-C 3.58Å; Q95-D115 VanDerWaalsContact O-CA 3.29Å; Q95-D115 WeakPolarHBondContact O-CA 3.14Å; I96-D115 HydrophobicContact CG1-CB 4.4Å; Q113-D115 PolarHBondContact NE2-OD1 3.48Å; D115-Y122 WeakPolarHBondContact O-CA 3.34Å; D115-Y122 WeakPolarHBondContact O-CB 3.49Å; D115-Y122 PolarHBondContact O-N 3.47Å; D115-I123 HydrophobicContact CB-CG2 4.11Å; D115-I123 PolarHBondContact N-O 2.92Å; D115-I123 PolarHBondContact O-N 3.08Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.48Å
116A98.9Very high98.4Very high17 Ų1754.8 Ų54.814%0.1428%0.281CS..EExtended strand (participates in β ladder)trans-127.2146.317600000110.7I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.34Å; Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 2.04Å; Q95-A116 PolarHBondContact O-N 3.21Å; A116-K120 CarbonylContact C-O 3.49Å; A116-K120 WeakPolarHBondContact CA-O 3.19Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.2Å
117Y98.8Very high98.5Very high11 Ų1160.5 Ų60.54%0.04330%0.304CS..EExtended strand (participates in β ladder)trans-123.7126.8176.7-173.1-119.9000110.4L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.31Å; L80-Y117 HydrophobicContact CB-CD1 4.5Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.14Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CD2 3.46Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.46Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.96Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Q86-Y117 PolarHBondContact OE1-OH 3.49Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 3.31Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.95Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.42Å; I94-Y117 HydrophobicContact CG1-CD2 3.96Å; I94-Y117 HydrophobicContact CG1-CE2 4.36Å; Y117-G119 PolarHBondContact O-N 3.3Å; Y117-K120 PolarHBondContact N-O 2.96Å; Y117-K120 PolarHBondContact O-N 3.2Å
118D98.4Very high98.5Very high63 Ų6356.2 Ų56.234%0.33729%0.294SS..THydrogen-bonded Turntrans49.639.6-175.5-67.1-21000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.5Å; H92-D118 WeakPolarHBondContact CB-OD1 3.5Å; H92-D118 IonicContact CE1-OD2 2.99Å; H92-D118 IonicContact CG-OD1 3.45Å; H92-D118 IonicContact CG-OD2 3.77Å; H92-D118 IonicContact ND1-OD1 3.13Å; H92-D118 IonicContact ND1-OD2 2.69Å; H92-D118 PolarHBondContact ND1-OD2 2.71Å; T93-D118 PolarHBondContact N-OD1 2.77Å; T93-D118 PolarHBondContact O-N 3Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.34Å
119G97.9Very high98.5Very high57 Ų5754.1 Ų54.159%0.58828%0.283SS*.THydrogen-bonded Turntrans78.19.2177.600000115.2Y117Y117-G119 PolarHBondContact O-N 3.3Å
120K98.6Very high98.5Very high163 Ų16356.4 Ų56.471%0.70928%0.284SS*.EExtended strand (participates in β ladder)trans-115.5144.4175.8-62.8179.8-177.9177.10110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.49Å; A116-K120 WeakPolarHBondContact CA-O 3.19Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.2Å; Y117-K120 PolarHBondContact N-O 2.96Å; Y117-K120 PolarHBondContact O-N 3.2Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.34Å; K120-Y122 PolarHBondContact O-N 3.42Å
121D98.8Very high98.5Very high131 Ų13153.9 Ų53.970%0.70128%0.281SS*.EExtended strand (participates in β ladder)trans-51.7134.2173.5-64.9-22.3000110.4A135D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.18Å
122Y98.8Very high98.5Very high9 Ų954.3 Ų54.34%0.03528%0.281CS..EExtended strand (participates in β ladder)trans-113.1-63.1179.3179.8-107.9000110.3L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.28Å; L80-Y122 HydrophobicContact CD2-CE1 3.83Å; L80-Y122 HydrophobicContact CD2-CE2 3.52Å; L80-Y122 VanDerWaalsContact CD2-OH 3.28Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.07Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 HydrophobicContact CE2-CE2 4.04Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; D115-Y122 WeakPolarHBondContact O-CA 3.34Å; D115-Y122 WeakPolarHBondContact O-CB 3.49Å; D115-Y122 PolarHBondContact O-N 3.47Å; K120-Y122 PolarHBondContact O-N 3.42Å; Y122-A135 WeakPolarHBondContact O-CB 3.03Å; Y122-A135 PolarHBondContact O-N 2.88Å; Y122-A138 HydrophobicContact CE2-CB 4.45Å; Y122-A138 PolarHBondContact OH-O 3.04Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 VanDerWaalsContact CZ-CA 3.5Å; Y122-A139 WeakPolarHBondContact O-CB 3.31Å; Y122-T142 HydrophobicContact CE1-CG2 4.21Å; Y122-T142 PolarHBondContact OH-OG1 3.11Å
123I98.8Very high98.5Very high3 Ų356.2 Ų56.22%0.01530%0.297CS..EExtended strand (participates in β ladder)trans-148.1142.1178.3-162.4171.8000110.4D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.11Å; D115-I123 PolarHBondContact N-O 2.92Å; D115-I123 PolarHBondContact O-N 3.08Å; I123-W132 HydrophobicContact CD1-CB 4.29Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4Å; I123-T133 WeakPolarHBondContact CA-O 3.23Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.89Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.36Å; I123-W146 HydrophobicContact CG2-CE3 4.47Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å
124A98.9Very high98.5Very high30 Ų3056.3 Ų56.325%0.24830%0.301CS..EExtended strand (participates in β ladder)trans-135.2139.2178.400000111.6Q113 Q114 W132 T133Q113-A124 WeakPolarHBondContact O-CA 3.34Å; Q114-A124 HydrophobicContact CB-CB 3.94Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; A124-T133 PolarHBondContact N-O 3.29Å; A124-T133 PolarHBondContact O-N 3.07Å
125L98.9Very high98.6Very high14 Ų1455.2 Ų55.27%0.07331%0.306CS..EExtended strand (participates in β ladder)trans-72.4126.1168.8-175.367.9000108.3Q113 L129 W132 A152 L155 L159Q113-L125 HydrophobicContact CB-CB 3.89Å; Q113-L125 HydrophobicContact CB-CD2 4.26Å; Q113-L125 PolarHBondContact O-N 2.92Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.74Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; L125-A152 HydrophobicContact CD1-CB 3.86Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.38Å; L125-L159 HydrophobicContact CD2-CD1 3.95Å
126N98.8Very high98.5Very high44 Ų4457 Ų5724%0.23532%0.315CS..  trans-70163.2179.9-67.4-29.7000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.02Å; N126-L129 PolarHBondContact O-N 3.43Å; N126-S131 WeakPolarHBondContact CB-O 3.44Å; N126-S131 WeakPolarHBondContact CB-OG 3.32Å; N126-S131 PolarHBondContact N-O 3.05Å; N126-S131 PolarHBondContact ND2-OG 2.82Å; N126-T133 WeakPolarHBondContact OD1-CB 3.16Å; N126-T133 PolarHBondContact OD1-OG1 3.15Å
127E98Very high98.5Very high133 Ų13362.2 Ų62.262%0.62134%0.338SS*.THydrogen-bonded Turntrans-58.4-22-179.4-66.6-179.3-163.200113.7R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.44Å; R110-E127 IonicContact CZ-OE1 2.8Å; R110-E127 IonicContact NH1-OE1 3.55Å; R110-E127 PolarHBondContact NH1-OE1 3.07Å; R110-E127 IonicContact NH1-OE2 3.46Å; R110-E127 VanDerWaalsContact NH2-CG 3.27Å; R110-E127 IonicContact NH2-OE1 3.08Å; R110-E127 PolarHBondContact NH2-OE1 2.89Å; E127-L129 PolarHBondContact O-N 2.83Å
128D98Very high98.5Very high78 Ų7862.1 Ų62.142%0.41734%0.34SS..THydrogen-bonded Turntrans-71.6-8.417569.85.3000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.02Å; D128-R130 WeakPolarHBondContact O-CG 3.25Å; D128-R130 PolarHBondContact O-N 2.91Å; D128-R130 PolarHBondContact OD1-N 3.31Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 3.3Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-OG 3.32Å
129L98.4Very high98.5Very high8 Ų859.1 Ų59.14%0.04232%0.324CS..SBendtrans53.928.7-175.2-53.6-178.3000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.15Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.74Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; N126-L129 PolarHBondContact O-N 3.43Å; E127-L129 PolarHBondContact O-N 2.83Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.85Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L129-E160 HydrophobicContact CD1-CG 4.24Å
130R97.9Very high98.5Very high163 Ų16359.2 Ų59.262%0.61531%0.309SS*.SBendtrans-136.2-32.1-173.7-70.8169.3-175.1-97.312.7113D128 A152 R156D128-R130 WeakPolarHBondContact O-CG 3.25Å; D128-R130 PolarHBondContact O-N 2.91Å; D128-R130 PolarHBondContact OD1-N 3.31Å; R130-A152 WeakPolarHBondContact O-CB 3.43Å; R130-R156 VanDerWaalsContact CZ-NH1 3.29Å
131S98.3Very high98.5Very high41 Ų4154.3 Ų54.329%0.28729%0.29SS..  trans-116.5164.2-17764.90000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.44Å; N126-S131 WeakPolarHBondContact CB-OG 3.32Å; N126-S131 PolarHBondContact N-O 3.05Å; N126-S131 PolarHBondContact ND2-OG 2.82Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 3.3Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-OG 3.32Å
132W98.8Very high98.5Very high13 Ų1348.9 Ų48.95%0.04926%0.262CS..EExtended strand (participates in β ladder)trans-119.7145.7-175.8-60.995.5000111Q113 I123 A124 L125 Q143 W146 V151 A152 L155Q113-W132 HydrophobicContact CG-CH2 4.34Å; Q113-W132 HydrophobicContact CG-CZ3 4.3Å; I123-W132 HydrophobicContact CD1-CB 4.29Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 3.18Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CH2-CD2 4.36Å; W132-W146 AromaticContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CH2 4.37Å; W132-W146 AromaticContact CH2-CZ3 3.22Å; W132-W146 HydrophobicContact CH2-CZ3 3.22Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.39Å; W132-W146 HydrophobicContact CZ2-CE3 3.39Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CH2 4.48Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; W132-V151 HydrophobicContact CH2-CG1 4.45Å; W132-V151 HydrophobicContact CZ2-CB 4.25Å; W132-V151 HydrophobicContact CZ2-CG1 4.07Å; W132-A152 HydrophobicContact CZ2-CB 4.16Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.89Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å
133T98.8Very high98.5Very high79 Ų7950.3 Ų50.349%0.48527%0.269SS..EExtended strand (participates in β ladder)trans-107.5116.8163.6-66.30000108.5I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.23Å; A124-T133 PolarHBondContact N-O 3.29Å; A124-T133 PolarHBondContact O-N 3.07Å; N126-T133 WeakPolarHBondContact OD1-CB 3.16Å; N126-T133 PolarHBondContact OD1-OG1 3.15Å
134A98.7Very high98.5Very high22 Ų2257.2 Ų57.218%0.18230%0.295CS..EExtended strand (participates in β ladder)trans-97.1132.3174.800000110.2A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.41Å
135A98.5Very high98.4Very high60 Ų6061.3 Ų61.350%0.49631%0.307SS..SBendtrans-73.6-31.3-175.300000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.18Å; Y122-A135 WeakPolarHBondContact O-CB 3.03Å; Y122-A135 PolarHBondContact O-N 2.88Å
136D98.3Very high98.4Very high57 Ų5763.5 Ų63.531%0.30531%0.314SS..SBendtrans-151.6-175.1-178.366.929.4000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.13Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.93Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 VanDerWaalsContact OD1-CB 3.32Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 2.87Å; D136-A139 PolarHBondContact O-N 3.49Å; D136-A139 PolarHBondContact OD1-N 2.82Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 3.36Å
137M98.1Very high98.4Very high127 Ų12765.9 Ų65.963%0.62632%0.324SS*.THydrogen-bonded Turntrans-65-27.9-179.7-66.1-58.2-58.200113.7Q140M137-Q140 PolarHBondContact SD-OE1 2.85Å
138A98Very high98.4Very high9 Ų963.7 Ų63.77%0.07433%0.328CS..THydrogen-bonded Turntrans-73.1-45.8175.600000110Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CD1-CB 4.26Å; Y84-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CE1-CB 3.69Å; Y84-A138 HydrophobicContact CE2-CB 3.95Å; Y122-A138 HydrophobicContact CE2-CB 4.45Å; Y122-A138 PolarHBondContact OH-O 3.04Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 VanDerWaalsContact OD1-CB 3.32Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.25Å; A138-Q140 PolarHBondContact O-N 2.8Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.42Å; A138-I141 PolarHBondContact O-N 3.18Å
139A98.5Very high98.5Very high0 Ų062.8 Ų62.80%033%0.332CS..Hα-helixtrans-59.3-34.1174.400000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 VanDerWaalsContact CZ-CA 3.5Å; Y122-A139 WeakPolarHBondContact O-CB 3.31Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.49Å; D136-A139 PolarHBondContact OD1-N 2.82Å; A139-I141 PolarHBondContact O-N 2.9Å; A139-T142 WeakPolarHBondContact O-CB 3.45Å; A139-T142 PolarHBondContact O-N 2.61Å; A139-Q143 PolarHBondContact O-N 2.74Å
140Q98.7Very high98.5Very high59 Ų5969.8 Ų69.828%0.27636%0.358SS..Hα-helixtrans-60.7-27.2173.2-74.317619.900113.2A134 D136 M137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 3.36Å; M137-Q140 PolarHBondContact SD-OE1 2.85Å; A138-Q140 VanDerWaalsContact C-N 3.25Å; A138-Q140 PolarHBondContact O-N 2.8Å; Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.46Å; Q140-R144 PolarHBondContact O-N 3.34Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.5Very high98.5Very high61 Ų6163.5 Ų63.531%0.31334%0.337SS..Hα-helixtrans-67.4-44.9174.3-55.5171.5000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CD2-CD1 4.47Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.05Å; Y83-I141 HydrophobicContact CE2-CG2 4.09Å; Y83-I141 HydrophobicContact CG-CD1 4.23Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.4Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.42Å; A138-I141 PolarHBondContact O-N 3.18Å; A139-I141 PolarHBondContact O-N 2.9Å; I141-K145 WeakPolarHBondContact O-CG 3.33Å; I141-K145 PolarHBondContact O-N 3.43Å
142T98.5Very high98.5Very high17 Ų1761.9 Ų61.910%0.10433%0.327CS..Hα-helixtrans-63.1-45.6173.7-67.80000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.21Å; Y122-T142 PolarHBondContact OH-OG1 3.11Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 3.45Å; A139-T142 PolarHBondContact O-N 2.61Å; T142-R144 PolarHBondContact O-N 3.42Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.81Å; T142-K145 VanDerWaalsContact O-N 3.07Å; T142-W146 HydrophobicContact CG2-CD2 3.76Å; T142-W146 HydrophobicContact CG2-CE3 4.27Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 3.18Å
143Q98.7Very high98.5Very high39 Ų3966.7 Ų66.718%0.18235%0.349CS..Hα-helixtrans-51.6-51.6177.1177.7175.910.400111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.89Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 3.18Å; A134-Q143 HydrophobicContact CB-CB 4.41Å; A139-Q143 PolarHBondContact O-N 2.74Å; Q143-K145 VanDerWaalsContact C-N 3.3Å; Q143-K145 PolarHBondContact O-N 3.28Å; Q143-W146 PolarHBondContact O-N 3.06Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.29Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 2.97Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 2.95Å
144R98.7Very high98.4Very high147 Ų14769.3 Ų69.356%0.55536%0.356SS*.Hα-helixtrans-59.9-39.3179.4-69.5170.7-165.3152.29.1112.5Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.46Å; Q140-R144 PolarHBondContact O-N 3.34Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 3.42Å; R144-A148 VanDerWaalsContact O-CB 3.32Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.09Å
145K98.4Very high98.4Very high116 Ų11669.7 Ų69.750%0.50436%0.355SS..Hα-helixtrans-64.9-45.2176.2-71.5176.6173.9-176.60110.9Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.1Å; I141-K145 WeakPolarHBondContact O-CG 3.33Å; I141-K145 PolarHBondContact O-N 3.43Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.81Å; T142-K145 VanDerWaalsContact O-N 3.07Å; Q143-K145 VanDerWaalsContact C-N 3.3Å; Q143-K145 PolarHBondContact O-N 3.28Å; K145-A148 PolarHBondContact O-N 3.45Å; K145-A149 WeakPolarHBondContact O-CB 3.25Å; K145-A149 PolarHBondContact O-N 3.42Å
146W98.5Very high98.4Very high60 Ų6070.2 Ų70.223%0.22734%0.344CS..Hα-helixtrans-69.8-36.2-178.5-76.410.8000112.8D115 I123 W132 T142 Q143 A149 R150 V151D115-W146 WeakPolarHBondContact OD2-CH2 3.48Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.36Å; I123-W146 HydrophobicContact CG2-CE3 4.47Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.82Å; W132-W146 HydrophobicContact CE3-CE3 3.82Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CH2-CD2 4.36Å; W132-W146 AromaticContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CE3 3.2Å; W132-W146 HydrophobicContact CH2-CH2 4.37Å; W132-W146 AromaticContact CH2-CZ3 3.22Å; W132-W146 HydrophobicContact CH2-CZ3 3.22Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.39Å; W132-W146 HydrophobicContact CZ2-CE3 3.39Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CH2 4.48Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; T142-W146 HydrophobicContact CG2-CD2 3.76Å; T142-W146 HydrophobicContact CG2-CE3 4.27Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 3.18Å; Q143-W146 PolarHBondContact O-N 3.06Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.5Å; W146-R150 WeakPolarHBondContact O-CA 3.28Å; W146-R150 PolarHBondContact O-N 3.27Å; W146-V151 HydrophobicContact CB-CB 3.99Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.45Å; W146-V151 HydrophobicContact CD2-CG1 4.26Å; W146-V151 HydrophobicContact CD2-CG2 4.5Å; W146-V151 HydrophobicContact CE3-CG1 4.49Å; W146-V151 HydrophobicContact CG-CB 4.1Å; W146-V151 HydrophobicContact CG-CG1 4.4Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.39Å
147E98.6Very high98.4Very high95 Ų9570.7 Ų70.744%0.44436%0.356SS..Hα-helixtrans-64.5-47.7171.5-73.7171.3174.300111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.29Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 2.97Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 2.95Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.02Å; E147-R150 PolarHBondContact O-N 2.97Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.5Very high98.4Very high86 Ų8667.4 Ų67.471%0.71134%0.337SS*.Hα-helixtrans-61.3-36.5177.200000112.6R144 K145R144-A148 VanDerWaalsContact O-CB 3.32Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.09Å; K145-A148 PolarHBondContact O-N 3.45Å
149A98.3Very high98.5Very high59 Ų5967 Ų6749%0.48833%0.334SS..THydrogen-bonded Turntrans-87.40.2177.200000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.25Å; K145-A149 PolarHBondContact O-N 3.42Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.5Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.02Å; A149-V151 VanDerWaalsContact C-N 3.27Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 3.1Å
150R98.2Very high98.5Very high156 Ų15671.3 Ų71.359%0.58935%0.353SS*.THydrogen-bonded Turntrans52.639.7-178.3-58.3178.7172.5-144.55.7114W146 E147 A152 E153W146-R150 WeakPolarHBondContact O-CA 3.28Å; W146-R150 PolarHBondContact O-N 3.27Å; E147-R150 PolarHBondContact O-N 2.97Å; E147-R150 VanDerWaalsContact O-N 3.08Å; R150-A152 PolarHBondContact O-N 2.85Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.35Å; R150-E153 IonicContact CZ-OE1 2.81Å; R150-E153 IonicContact NE-OE1 3.24Å; R150-E153 IonicContact NH1-OE1 3.53Å; R150-E153 PolarHBondContact NH1-OE1 3.13Å; R150-E153 VanDerWaalsContact NH1-OE1 3.15Å; R150-E153 IonicContact NH1-OE2 2.65Å; R150-E153 WeakPolarHBondContact O-CB 3.29Å; R150-E153 PolarHBondContact O-N 3.45Å; R150-E153 VanDerWaalsContact O-N 3.08Å
151V98.5Very high98.5Very high30 Ų3069.4 Ų69.418%0.18235%0.35CS..Hα-helixtrans-58.6-35.8-177.5176.30000111.9W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.45Å; W132-V151 HydrophobicContact CZ2-CB 4.25Å; W132-V151 HydrophobicContact CZ2-CG1 4.07Å; W146-V151 HydrophobicContact CB-CB 3.99Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.45Å; W146-V151 HydrophobicContact CD2-CG1 4.26Å; W146-V151 HydrophobicContact CD2-CG2 4.5Å; W146-V151 HydrophobicContact CE3-CG1 4.49Å; W146-V151 HydrophobicContact CG-CB 4.1Å; W146-V151 HydrophobicContact CG-CG1 4.4Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.39Å; A149-V151 VanDerWaalsContact C-N 3.27Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 3.1Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.37Å; V151-Q154 PolarHBondContact O-N 3.39Å; V151-Q154 VanDerWaalsContact O-N 3.12Å; V151-L155 HydrophobicContact CG1-CD1 3.91Å; V151-L155 HydrophobicContact CG1-CG 4.28Å; V151-L155 PolarHBondContact O-N 3.08Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.6Very high98.5Very high8 Ų869.3 Ų69.37%0.06635%0.352CS..Hα-helixtrans-59.2-35177.700000112.9L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.86Å; R130-A152 WeakPolarHBondContact O-CB 3.43Å; W132-A152 HydrophobicContact CZ2-CB 4.16Å; R150-A152 PolarHBondContact O-N 2.85Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.29Å; A152-L155 PolarHBondContact O-N 2.85Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.36Å
153E98.3Very high98.5Very high113 Ų11368.5 Ų68.553%0.52835%0.347SS..Hα-helixtrans-65.4-38177.9-64.7178.3-170.400111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.35Å; R150-E153 IonicContact CZ-OE1 2.81Å; R150-E153 IonicContact NE-OE1 3.24Å; R150-E153 IonicContact NH1-OE1 3.53Å; R150-E153 PolarHBondContact NH1-OE1 3.13Å; R150-E153 VanDerWaalsContact NH1-OE1 3.15Å; R150-E153 IonicContact NH1-OE2 2.65Å; R150-E153 WeakPolarHBondContact O-CB 3.29Å; R150-E153 PolarHBondContact O-N 3.45Å; R150-E153 VanDerWaalsContact O-N 3.08Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.37Å; E153-A157 PolarHBondContact O-N 3.35Å; E153-A157 VanDerWaalsContact O-N 3.1Å
154Q97.8Very high98.5Very high135 Ų13566.9 Ų66.963%0.63134%0.34SS*.Hα-helixtrans-70-46.1178.3-58.9179.72600111.4V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.39Å; V151-Q154 VanDerWaalsContact O-N 3.12Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.29Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.94Å; Q154-A157 PolarHBondContact O-N 3.13Å; Q154-Y158 PolarHBondContact O-N 3.23Å; Q154-Y158 VanDerWaalsContact O-N 3.08Å
155L98.4Very high98.5Very high30 Ų3066 Ų6616%0.15734%0.342CS..Hα-helixtrans-63.1-42.1177.3-70.7170.4000111.3Q113 L125 W132 V151 A152 A157 Y158 L159Q113-L155 HydrophobicContact CB-CD1 4.09Å; Q113-L155 HydrophobicContact CG-CD1 3.79Å; Q113-L155 HydrophobicContact CG-CD2 4.44Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.38Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.89Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å; V151-L155 HydrophobicContact CG1-CD1 3.91Å; V151-L155 HydrophobicContact CG1-CG 4.28Å; V151-L155 PolarHBondContact O-N 3.08Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 2.85Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.99Å; L155-Y158 PolarHBondContact O-N 3.47Å; L155-L159 WeakPolarHBondContact O-CB 3.45Å; L155-L159 WeakPolarHBondContact O-CG 3.48Å; L155-L159 PolarHBondContact O-N 3.46Å
156R98.5Very high98.5Very high71 Ų7164.1 Ų64.127%0.26833%0.332SS..Hα-helixtrans-59.5-44.2175.3-175.7171.6178.6-126.3-13.6112L129 R130 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.85Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; R130-R156 VanDerWaalsContact CZ-NH1 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.36Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.94Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.9Å; R156-L159 PolarHBondContact O-N 2.94Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 3.81Å; R156-E160 VanDerWaalsContact CZ-OE1 3.24Å; R156-E160 IonicContact CZ-OE2 3.12Å; R156-E160 VanDerWaalsContact NE-CD 3.35Å; R156-E160 IonicContact NE-OE1 2.99Å; R156-E160 PolarHBondContact NE-OE1 2.8Å; R156-E160 IonicContact NE-OE2 3.62Å; R156-E160 PolarHBondContact NE-OE2 3.05Å; R156-E160 IonicContact NH2-OE1 3.58Å; R156-E160 PolarHBondContact NH2-OE1 3.26Å; R156-E160 IonicContact NH2-OE2 2.92Å; R156-E160 PolarHBondContact NH2-OE2 2.93Å; R156-E160 WeakPolarHBondContact O-CB 3.38Å; R156-E160 WeakPolarHBondContact O-CG 3.42Å; R156-E160 PolarHBondContact O-N 2.78Å
157A98.6Very high98.5Very high66 Ų6661.3 Ų61.355%0.54532%0.321SS..Hα-helixtrans-60.6-41176.600000112.2E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.35Å; E153-A157 VanDerWaalsContact O-N 3.1Å; Q154-A157 PolarHBondContact O-N 3.13Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.99Å; A157-G161 PolarHBondContact O-N 2.87Å; A157-G161 VanDerWaalsContact O-N 3.1Å
158Y98.5Very high98.5Very high59 Ų5962.3 Ų62.323%0.23132%0.321CS..Iπ-helixtrans-65.3-48.8173.9171-96.6000112.2Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.83Å; Y98-Y158 HydrophobicContact CD2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å; Q154-Y158 PolarHBondContact O-N 3.23Å; Q154-Y158 VanDerWaalsContact O-N 3.08Å; L155-Y158 PolarHBondContact O-N 3.47Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.9Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 2.81Å; Y158-T162 HydrophobicContact CD2-CG2 3.9Å; Y158-T162 HydrophobicContact CE2-CG2 3.76Å; Y158-T162 PolarHBondContact O-N 2.86Å; Y158-T162 VanDerWaalsContact O-N 3.1Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 2.85Å
159L98.8Very high98.5Very high1 Ų163.8 Ų63.81%0.00531%0.308CS..Iπ-helixtrans-68.4-38.7-174.7-69.9171.1000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.49Å; L125-L159 HydrophobicContact CD2-CD1 3.95Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L155-L159 WeakPolarHBondContact O-CB 3.45Å; L155-L159 WeakPolarHBondContact O-CG 3.48Å; L155-L159 PolarHBondContact O-N 3.46Å; R156-L159 PolarHBondContact O-N 2.94Å; L159-V164 WeakPolarHBondContact O-CG2 3.48Å
160E98.4Very high98.5Very high89 Ų8961 Ų6142%0.41629%0.285SS..Iπ-helixtrans-79.8-25.4177.1-69.2-178.9166.800113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.24Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 3.81Å; R156-E160 VanDerWaalsContact CZ-OE1 3.24Å; R156-E160 IonicContact CZ-OE2 3.12Å; R156-E160 VanDerWaalsContact NE-CD 3.35Å; R156-E160 IonicContact NE-OE1 2.99Å; R156-E160 PolarHBondContact NE-OE1 2.8Å; R156-E160 IonicContact NE-OE2 3.62Å; R156-E160 PolarHBondContact NE-OE2 3.05Å; R156-E160 IonicContact NH2-OE1 3.58Å; R156-E160 PolarHBondContact NH2-OE1 3.26Å; R156-E160 IonicContact NH2-OE2 2.92Å; R156-E160 PolarHBondContact NH2-OE2 2.93Å; R156-E160 WeakPolarHBondContact O-CB 3.38Å; R156-E160 WeakPolarHBondContact O-CG 3.42Å; R156-E160 PolarHBondContact O-N 2.78Å
161G98.4Very high98.5Very high20 Ų2054.3 Ų54.321%0.20626%0.261CS..Iπ-helixtrans-108.2-93.7-177.900000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.87Å; A157-G161 VanDerWaalsContact O-N 3.1Å; Y158-G161 CarbonylContact O-C 3.55Å; Y158-G161 PolarHBondContact O-N 2.81Å; G161-C163 VanDerWaalsContact C-N 3.31Å; G161-C163 PolarHBondContact O-N 2.89Å; G161-V164 PolarHBondContact O-N 2.96Å; G161-E165 WeakPolarHBondContact O-CG 3.44Å; G161-E165 PolarHBondContact O-N 2.83Å
162T98.4Very high98.4Very high58 Ų5858.9 Ų58.936%0.35628%0.28SS..Iπ-helixtrans-50.5-45.2-170.8-55.40000113.4Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.9Å; Y158-T162 HydrophobicContact CE2-CG2 3.76Å; Y158-T162 PolarHBondContact O-N 2.86Å; Y158-T162 VanDerWaalsContact O-N 3.1Å; T162-V164 PolarHBondContact O-N 3.02Å; T162-E165 PolarHBondContact O-N 3.3Å; T162-W166 VanDerWaalsContact CG2-CD1 3.48Å; T162-W166 WeakPolarHBondContact O-CB 3.27Å; T162-W166 PolarHBondContact O-N 2.86Å
163C98.8Very high98.4Very high0 Ų060.9 Ų60.90%029%0.29CS..Hα-helixtrans-59.6-48.9179.8-172.40000111.7M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.38Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.46Å; C100-C163 PolarHBondContact N-SG 2.78Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 3.47Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.97Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 2.85Å; G161-C163 VanDerWaalsContact C-N 3.31Å; G161-C163 PolarHBondContact O-N 2.89Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 2.87Å
164V98.8Very high98.3Very high6 Ų655.7 Ų55.74%0.03627%0.267CS..Hα-helixtrans-67.3-41.3-179.2172.50000111.3C100 V102 G106 L108 L159 G161 T162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.35Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; G106-V164 WeakPolarHBondContact O-CG1 3.26Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.83Å; L159-V164 WeakPolarHBondContact O-CG2 3.48Å; G161-V164 PolarHBondContact O-N 2.96Å; T162-V164 PolarHBondContact O-N 3.02Å; V164-L167 PolarHBondContact O-N 3.06Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.32Å; V164-R168 PolarHBondContact O-N 3.5Å
165E98.6Very high98.3Very high128 Ų12854.4 Ų54.460%0.59826%0.259SS*.Hα-helixtrans-61.9-47.3178.3-71.7174.617400111.9G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.44Å; G161-E165 PolarHBondContact O-N 2.83Å; T162-E165 PolarHBondContact O-N 3.3Å; E165-R168 PolarHBondContact O-N 3.06Å; E165-R169 PolarHBondContact O-N 2.91Å; E165-R169 VanDerWaalsContact O-N 3.09Å
166W98.6Very high98Very high77 Ų7761.6 Ų61.629%0.29229%0.292SS..Hα-helixtrans-67.8-42.1177.4-81.7107.1000112.4M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.47Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.05Å; Y58-W166 AromaticContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.92Å; Y58-W166 HydrophobicContact CE2-CZ3 3.92Å; T162-W166 VanDerWaalsContact CG2-CD1 3.48Å; T162-W166 WeakPolarHBondContact O-CB 3.27Å; T162-W166 PolarHBondContact O-N 2.86Å; W166-R168 VanDerWaalsContact C-N 3.3Å; W166-R168 PolarHBondContact O-N 3.2Å; W166-R169 WeakPolarHBondContact O-CB 3.17Å; W166-R169 PolarHBondContact O-N 2.79Å; W166-R169 VanDerWaalsContact O-N 3.13Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.4Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.31Å
167L98.8Very high97.8Very high0 Ų060.3 Ų60.30%029%0.292CS..Hα-helixtrans-57.7-44.6175.7174.553000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.08Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; 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 4.21Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 2.87Å; V164-L167 PolarHBondContact O-N 3.06Å; L167-R169 PolarHBondContact O-N 3.26Å; L167-Y170 PolarHBondContact O-N 3.28Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.33Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.03Å
168R98.4Very high97.6Very high116 Ų11657.3 Ų57.344%0.43827%0.267SS..Hα-helixtrans-61-43.3175.5-72.1174.3-174.4175.23.1112.4G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 PolarHBondContact O-NE 3.2Å; G106-R168 PolarHBondContact O-NH2 3.35Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.32Å; V164-R168 PolarHBondContact O-N 3.5Å; E165-R168 PolarHBondContact O-N 3.06Å; W166-R168 VanDerWaalsContact C-N 3.3Å; W166-R168 PolarHBondContact O-N 3.2Å; R168-L171 PolarHBondContact O-N 3.28Å; R168-E172 PolarHBondContact O-N 2.92Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R98.3Very high97.4Very high117 Ų11758.6 Ų58.644%0.44228%0.275SS..Hα-helixtrans-60.4-45.4175.9177.6178.4172.497.1-6.2111.2E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.33Å; E54-R169 IonicContact OE1-CZ 3.66Å; E54-R169 IonicContact OE1-NE 3.3Å; E54-R169 PolarHBondContact OE1-NE 3.43Å; E54-R169 IonicContact OE1-NH2 3.77Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 VanDerWaalsContact OE1-NH2 3.08Å; E54-R169 IonicContact OE2-CZ 3.97Å; E54-R169 IonicContact OE2-NE 2.75Å; E54-R169 IonicContact OE2-NH2 2.71Å; E54-R169 PolarHBondContact OE2-NH2 2.84Å; E165-R169 PolarHBondContact O-N 2.91Å; E165-R169 VanDerWaalsContact O-N 3.09Å; W166-R169 WeakPolarHBondContact O-CB 3.17Å; W166-R169 PolarHBondContact O-N 2.79Å; W166-R169 VanDerWaalsContact O-N 3.13Å; L167-R169 PolarHBondContact O-N 3.26Å; R169-E172 PolarHBondContact O-N 3.21Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 3.3Å; R169-N173 PolarHBondContact O-OD1 2.82Å
170Y98.5Very high97.1Very high2 Ų262.3 Ų62.31%0.00829%0.289CS..Hα-helixtrans-65.2-40.2178.7-61.2-25.3000112.4M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å; V27-Y170 HydrophobicContact CG2-CD2 3.93Å; V27-Y170 HydrophobicContact CG2-CG 4.48Å; F32-Y170 HydrophobicContact CD2-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CE2 3.85Å; W50-Y170 HydrophobicContact CE3-CD1 4.32Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.34Å; W50-Y170 HydrophobicContact CH2-CG 4.05Å; W50-Y170 AromaticContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD2 4.18Å; W50-Y170 HydrophobicContact CZ3-CE1 4.35Å; W50-Y170 AromaticContact CZ3-CG 3.54Å; W50-Y170 HydrophobicContact CZ3-CG 3.54Å; I51-Y170 HydrophobicContact CD1-CD1 3.91Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 3.47Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.4Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 3.28Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.36Å; Y170-N173 PolarHBondContact O-N 3.25Å; Y170-G174 WeakPolarHBondContact O-CA 3.35Å; Y170-G174 PolarHBondContact O-N 2.77Å; Y170-L178 WeakPolarHBondContact O-CD1 3.45Å
171L98.2Very high97Very high15 Ų1560.9 Ų60.98%0.07929%0.286CS..Hα-helixtrans-63.3-33.5175.6-71.4169.4000113H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.7Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.38Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.33Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.03Å; R168-L171 PolarHBondContact O-N 3.28Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 2.89Å; L171-L178 HydrophobicContact CD2-CB 4.11Å; L171-L178 HydrophobicContact CD2-CD1 4.4Å; L171-Q179 PolarHBondContact O-NE2 2.94Å
172E97.9Very high97Very high125 Ų12562.4 Ų62.458%0.58429%0.29SS*.Hα-helixtrans-74.3-49.1173.9-172.759.5-15300111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.92Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 3.21Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.36Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 3.36Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 2.96Å
173N97.8Very high96.9Very high51 Ų5161.8 Ų61.827%0.27329%0.29SS..Hα-helixtrans-59.6-40.5179.6-77.80.5000113.1Q53 E54 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 2.79Å; E54-N173 PolarHBondContact OE1-ND2 3.03Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 3.3Å; R169-N173 PolarHBondContact O-OD1 2.82Å; Y170-N173 PolarHBondContact O-N 3.25Å
174G97.2Very high96.9Very high4 Ų462.2 Ų62.24%0.04129%0.293CS..THydrogen-bonded Turntrans-104.620.9-177.100000113.5Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.35Å; Y170-G174 PolarHBondContact O-N 2.77Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact C-N 3.25Å; G174-E176 PolarHBondContact O-N 2.93Å; G174-E176 VanDerWaalsContact O-N 3.13Å; G174-T177 PolarHBondContact O-N 3.12Å; G174-T177 PolarHBondContact O-OG1 3.24Å; G174-T177 VanDerWaalsContact O-OG1 3.05Å; G174-L178 WeakPolarHBondContact O-CB 3.41Å; G174-L178 PolarHBondContact O-N 2.86Å
175K95.8Very high96.9Very high107 Ų10768.8 Ų68.847%0.46532%0.321SS..Hα-helixtrans-50.2-41.5-172.1-179.1170.8-174.3175.40114.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 2.89Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 2.96Å; K175-T177 PolarHBondContact O-N 2.97Å; K175-Q179 HydrophobicContact CG-CB 4.45Å; K175-Q179 HydrophobicContact CG-CG 4.37Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.88Å
176E93.3Very high96.9Very high182 Ų18264.4 Ų64.485%0.8530%0.303SS*.Hα-helixtrans-63.5-26.6-179.6-63.6-174.3167.500113.4G174G174-E176 VanDerWaalsContact C-N 3.25Å; G174-E176 PolarHBondContact O-N 2.93Å; G174-E176 VanDerWaalsContact O-N 3.13Å
177T93.4Very high96.8Very high44 Ų4464.6 Ų64.627%0.2731%0.307SS..Hα-helixtrans-107.1-39.3-178.356.10000113.4G174 K175 R180G174-T177 PolarHBondContact O-N 3.12Å; G174-T177 PolarHBondContact O-OG1 3.24Å; G174-T177 VanDerWaalsContact O-OG1 3.05Å; K175-T177 PolarHBondContact O-N 2.97Å; T177-R180 WeakPolarHBondContact O-CG 3.4Å
178L94.9Very high96.7Very high3 Ų366.2 Ų66.22%0.01632%0.315CS..Hα-helixtrans-85.4-28.6-172.4-63.9174000112.5V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CG 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.02Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.36Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.11Å; W50-L178 HydrophobicContact CZ2-CG 4.38Å; Y170-L178 WeakPolarHBondContact O-CD1 3.45Å; L171-L178 HydrophobicContact CD2-CB 4.11Å; L171-L178 HydrophobicContact CD2-CD1 4.4Å; G174-L178 WeakPolarHBondContact O-CB 3.41Å; G174-L178 PolarHBondContact O-N 2.86Å
179Q93.5Very high96.6Very high86 Ų8662.3 Ų62.340%0.40230%0.304SS..SBendtrans-100.411.4176.1-55.6-178.526.200112L171 K175L171-Q179 PolarHBondContact O-NE2 2.94Å; K175-Q179 HydrophobicContact CG-CB 4.45Å; K175-Q179 HydrophobicContact CG-CG 4.37Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.88Å
180R94.3Very high96.6Very high79 Ų7959.5 Ų59.530%0.29830%0.296SS..  trans-80.2152.6172.990.6-176.1178.5-138.2-8.7109.9T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.4Å; R180-D182 WeakPolarHBondContact CD-OD2 3.25Å; R180-D182 IonicContact CZ-OD2 3.04Å; R180-D182 IonicContact NE-OD2 3.64Å; R180-D182 PolarHBondContact NE-OD2 2.58Å; R180-D182 IonicContact NH2-OD2 3.3Å; R180-Y208 HydrophobicContact CG-CD1 4.12Å; R180-Y208 WeakPolarHBondContact O-CD1 3.36Å
181T95.6Very high96.4Very high59 Ų5963.6 Ų63.636%0.36232%0.315SS..  trans-134.5114.5170.8-39.10000108.1Y208 E263T181-Y208 CarbonylContact C-O 3.56Å; T181-Y208 WeakPolarHBondContact CA-O 3.47Å; T181-Y208 WeakPolarHBondContact CG2-O 3.24Å; T181-E263 HydrophobicContact CG2-CB 4.11Å; T181-E263 HydrophobicContact CG2-CG 4.27Å
182D97.4Very high96.1Very high52 Ų5266.7 Ų66.728%0.27834%0.343SS..BIsolated β-bridgetrans-98.8112.7-178.1-61-42000108.1R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.25Å; R180-D182 IonicContact CZ-OD2 3.04Å; R180-D182 IonicContact NE-OD2 3.64Å; R180-D182 PolarHBondContact NE-OD2 2.58Å; R180-D182 IonicContact NH2-OD2 3.3Å; D182-F207 WeakPolarHBondContact O-CA 3.41Å; D182-F207 WeakPolarHBondContact O-CB 3.49Å; D182-Y208 PolarHBondContact N-O 3.39Å; D182-Y208 PolarHBondContact O-N 3.19Å; D182-Y208 VanDerWaalsContact O-N 3.12Å; D182-H262 PolarHBondContact O-CE1 2.96Å
183A98.1Very high95.8Very high44 Ų4465.1 Ų65.136%0.36434%0.342SS..  trans-66.8142.4179.800000111.5K185 L265A183-K185 PolarHBondContact O-N 3.19Å; A183-L265 HydrophobicContact CB-CD2 4.02Å
184P98.4Very high95.6Very high9 Ų965.1 Ų65.16%0.05835%0.346CS..  trans-63.4132.117926.6-35.1000111.8T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.08Å; P184-T186 HydrophobicContact CG-CG2 4.26Å; P184-T186 PolarHBondContact O-N 2.91Å; P184-A204 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.02Å; P184-F207 HydrophobicContact CB-CG 4.21Å; P184-I212 HydrophobicContact CB-CD1 3.98Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.94Å; P184-H262 HydrophobicContact CG-CB 4Å; P184-L265 HydrophobicContact CG-CD1 3.88Å; P184-L265 HydrophobicContact CG-CD2 4.43Å; P184-L265 HydrophobicContact CG-CG 4.19Å
185K98.4Very high95.3Very high144 Ų14472.1 Ų72.163%0.62638%0.382SS*.EExtended strand (participates in β ladder)trans-78.9106.4164.2-65.9176.1-174167.80107.9A183 L205A183-K185 PolarHBondContact O-N 3.19Å; K185-L205 PolarHBondContact N-O 3.22Å; K185-L205 PolarHBondContact O-N 3.37Å
186T98.3Very high95.2Very high37 Ų3773.9 Ų73.923%0.22739%0.392CS..EExtended strand (participates in β ladder)trans-102.2138.8-17559.90000112.4P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.08Å; P184-T186 HydrophobicContact CG-CG2 4.26Å; P184-T186 PolarHBondContact O-N 2.91Å; T186-W203 WeakPolarHBondContact CA-O 3.48Å; T186-A204 HydrophobicContact CG2-CB 4.49Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.09Å; T186-V260 HydrophobicContact CG2-CG2 4Å; T186-L269 HydrophobicContact CG2-CD1 4.15Å; T186-L271 HydrophobicContact CG2-CD1 4.17Å
187H96.4Very high95.3Very high81 Ų8169.5 Ų69.538%0.37537%0.371SS..EExtended strand (participates in β ladder)trans-150.8166.5169.669-77.8000110.3W203H187-W203 WeakPolarHBondContact CE1-CB 3.46Å; H187-W203 AromaticContact CE1-CD1 3.82Å; H187-W203 AromaticContact CE1-CG 3.54Å; H187-W203 PolarHBondContact N-O 2.83Å; H187-W203 AromaticContact NE2-CD1 3.46Å; H187-W203 AromaticContact NE2-CG 3.67Å; H187-W203 PolarHBondContact O-N 2.88Å
188M96.6Very high95.4Very high33 Ų3367.5 Ų67.516%0.16336%0.359CS..EExtended strand (participates in β ladder)trans-117141.6177.6-74.3-177.947.400111.1L200 R201 W216 L271 W273M188-L200 HydrophobicContact CE-CD1 4.45Å; M188-R201 CarbonylContact C-O 3.56Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.3Å; M188-W216 HydrophobicContact CE-CH2 3.51Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.28Å; M188-W216 HydrophobicContact SD-CH2 4.16Å; M188-L271 HydrophobicContact CG-CB 4.31Å; M188-L271 HydrophobicContact SD-CB 3.69Å; M188-W273 HydrophobicContact CE-CB 3.58Å
189T96.9Very high95.6Very high34 Ų3468.4 Ų68.421%0.20937%0.365CS..EExtended strand (participates in β ladder)trans-118.7145.4169.768.20000110.1H191 R201T189-H191 PolarHBondContact OG1-NE2 3.02Å; T189-R201 PolarHBondContact N-O 2.86Å; T189-R201 PolarHBondContact O-N 3.08Å
190H96.7Very high95.8Very high59 Ų5964.3 Ų64.327%0.27335%0.346SS..EExtended strand (participates in β ladder)trans-119.6127.2178.1167.3-79000108.4A198 T199 L200 W273H190-A198 WeakPolarHBondContact NE2-CB 3.3Å; H190-T199 WeakPolarHBondContact CA-O 3.44Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; H190-W273 HydrophobicContact CB-CD2 4.18Å; H190-W273 HydrophobicContact CB-CG 4.33Å; H190-W273 HydrophobicContact CB-CZ2 3.99Å; H190-W273 AromaticContact CD2-CE2 3.95Å; H190-W273 AromaticContact CD2-CH2 3.95Å; H190-W273 AromaticContact CD2-CZ2 3.88Å; H190-W273 AromaticContact CG-CE2 3.77Å; H190-W273 AromaticContact CG-CZ2 3.73Å
191H95Very high96Very high87 Ų8763.1 Ų63.140%0.40334%0.341SS..EExtended strand (participates in β ladder)trans-128.4112.6178.7-58.1-74.6000109.3T189 V193 A198 T199T189-H191 PolarHBondContact OG1-NE2 3.02Å; H191-V193 PolarHBondContact O-N 3.05Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 VanDerWaalsContact O-CA 3.28Å; H191-A198 WeakPolarHBondContact O-CA 3.41Å; H191-T199 PolarHBondContact N-O 2.8Å; H191-T199 PolarHBondContact O-N 3.21Å
192A92.5Very high96.1Very high81 Ų8160.3 Ų60.367%0.66932%0.324SS*.EExtended strand (participates in β ladder)trans-65.1126.6173.200000109.6
193V91.1Very high96.2Very high91 Ų9160 Ų6055%0.55232%0.319SS*.  trans-98.9-40.5177.5-179.70000109.8H191 E197 T199H191-V193 PolarHBondContact O-N 3.05Å; V193-E197 PolarHBondContact N-O 3.46Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.41Å
194S92.9Very high96.2Very high51 Ų5157.9 Ų57.936%0.35730%0.302SS..SBendtrans-148.8-179.8174.371.90000110.2H196 E197S194-H196 PolarHBondContact O-N 2.99Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 3.2Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 2.6Å; S194-E197 PolarHBondContact O-N 3.33Å; S194-E197 VanDerWaalsContact O-O 3.07Å; S194-E197 PolarHBondContact OG-N 2.89Å
195D90.7Very high96.2Very high151 Ų15159.8 Ų59.881%0.80731%0.311SS*.SBendtrans-62-19.4172.5-65.5-19.9000112.6S250D195-S250 PolarHBondContact O-OG 3.05Å; D195-S250 VanDerWaalsContact O-OG 3.08Å
196H94Very high96.2Very high145 Ų14554.8 Ų54.867%0.67129%0.294SS*.SBendtrans-106.5-15.2-174.9-55.5-47.7000114S194 P249 S250S194-H196 PolarHBondContact O-N 2.99Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 3.2Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.58Å; H196-P249 WeakPolarHBondContact O-CA 3.49Å; H196-S250 PolarHBondContact O-N 3.13Å; H196-S250 PolarHBondContact O-OG 2.83Å
197E95.8Very high96.2Very high90 Ų9053 Ų5342%0.42128%0.283SS..EExtended strand (participates in β ladder)trans-144145.3-171.2-66.2-178.7160.900113V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 3.46Å; S194-E197 PolarHBondContact N-O 2.6Å; S194-E197 PolarHBondContact O-N 3.33Å; S194-E197 VanDerWaalsContact O-O 3.07Å; S194-E197 PolarHBondContact OG-N 2.89Å; E197-V247 HydrophobicContact CB-CG1 4.03Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; E197-V248 WeakPolarHBondContact CA-O 3.48Å; E197-S250 PolarHBondContact N-OG 2.73Å
198A96.6Very high96.3Very high1 Ų149.3 Ų49.31%0.00827%0.266CS..EExtended strand (participates in β ladder)trans-132.2153.3170.900000110.9H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.3Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 VanDerWaalsContact O-CA 3.28Å; H191-A198 WeakPolarHBondContact O-CA 3.41Å; A198-V247 WeakPolarHBondContact O-CA 3.12Å; A198-V248 HydrophobicContact CB-CG2 4.42Å; A198-V248 PolarHBondContact N-O 3.36Å; A198-V248 PolarHBondContact O-N 2.99Å
199T97.9Very high96.3Very high22 Ų2248.9 Ų48.914%0.13527%0.265CS..EExtended strand (participates in β ladder)trans-94.1121.8168-550000109.2H190 H191 V193 V246H190-T199 WeakPolarHBondContact CA-O 3.44Å; H191-T199 PolarHBondContact N-O 2.8Å; H191-T199 PolarHBondContact O-N 3.21Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.41Å; T199-V246 WeakPolarHBondContact CA-O 3.43Å
200L98.2Very high96.4Very high0 Ų048.1 Ų48.10%026%0.263CS..EExtended strand (participates in β ladder)trans-93.7126.6164.5-62.4-177.5000108.7M188 H190 W216 S245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CD1 4.45Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; L200-W216 HydrophobicContact CB-CH2 3.63Å; L200-W216 HydrophobicContact CB-CZ2 3.84Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.24Å; L200-W216 HydrophobicContact CG-CH2 4.5Å; L200-S245 CarbonylContact O-C 3.45Å; L200-S245 WeakPolarHBondContact O-CA 3.41Å; L200-S245 WeakPolarHBondContact O-CB 3.38Å; L200-V246 HydrophobicContact CB-CG2 4.27Å; L200-V246 PolarHBondContact N-O 2.69Å; L200-V246 PolarHBondContact O-N 3.42Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 4Å; L200-V248 HydrophobicContact CG-CG1 4.16Å; L200-V248 HydrophobicContact CG-CG2 3.82Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CB 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.28Å; L200-W273 HydrophobicContact CD2-CB 4.09Å; L200-W273 HydrophobicContact CD2-CG 4.16Å
201R98.4Very high96.5Very high54 Ų5452.3 Ų52.320%0.20428%0.282CS..EExtended strand (participates in β ladder)trans-120.1124175.8-174176.4-68.3123.4-0.6110.4M188 T189 W203 W243M188-R201 CarbonylContact C-O 3.56Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.3Å; T189-R201 PolarHBondContact N-O 2.86Å; T189-R201 PolarHBondContact O-N 3.08Å; R201-W203 VanDerWaalsContact CD-NE1 3.33Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.19Å; R201-W243 HydrophobicContact CG-CE3 4.01Å; R201-W243 HydrophobicContact CG-CG 4.23Å
202C98.4Very high96.6Very high0 Ų048.7 Ų48.70%027%0.266CS..EExtended strand (participates in β ladder)trans-96.9122.2174.1-174.70000109.3W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.72Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.39Å; C202-W243 VanDerWaalsContact O-CB 3.27Å; C202-W243 WeakPolarHBondContact O-CB 3.45Å; C202-A244 PolarHBondContact N-O 2.97Å; C202-A244 PolarHBondContact O-N 2.65Å; C202-C258 HydrophobicContact CB-CB 3.46Å; C202-C258 VanDerWaalsContact CB-CB 3.46Å; C202-C258 WeakPolarHBondContact CB-SG 3.3Å; C202-C258 WeakPolarHBondContact SG-CB 3.38Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.89Å
203W98.6Very high96.9Very high46 Ų4647.4 Ų47.417%0.17425%0.25CS..EExtended strand (participates in β ladder)trans-104.9141.4180-70.289.6000110.7T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.48Å; H187-W203 WeakPolarHBondContact CE1-CB 3.46Å; H187-W203 AromaticContact CE1-CD1 3.82Å; H187-W203 AromaticContact CE1-CG 3.54Å; H187-W203 PolarHBondContact N-O 2.83Å; H187-W203 AromaticContact NE2-CD1 3.46Å; H187-W203 AromaticContact NE2-CG 3.67Å; H187-W203 PolarHBondContact O-N 2.88Å; R201-W203 VanDerWaalsContact CD-NE1 3.33Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.44Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.83Å; W203-W243 AromaticContact CE3-CD1 3.86Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.35Å; W203-W243 AromaticContact CH2-CD1 3.53Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.43Å; W203-W243 HydrophobicContact CZ3-CB 4.22Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.05Å
204A98.8Very high97.3Very high0 Ų043.4 Ų43.40%023%0.226CC..EExtended strand (participates in β ladder)trans-123.9122.1162.200000107.9P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.87Å; T186-A204 HydrophobicContact CG2-CB 4.49Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.89Å; A204-F207 WeakPolarHBondContact O-CE1 3.27Å; A204-I212 HydrophobicContact CB-CD1 3.59Å; A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.17Å; A204-K242 PolarHBondContact N-O 3.2Å; A204-K242 PolarHBondContact O-N 3.31Å; A204-K242 VanDerWaalsContact O-O 3.09Å
205L98.6Very high97.5Very high48 Ų4843 Ų4325%0.25122%0.221SC..EExtended strand (participates in β ladder)trans-126.9155.1-176.2-59.3179.1000111K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.22Å; K185-L205 PolarHBondContact O-N 3.37Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.44Å; L205-F207 VanDerWaalsContact C-N 3.31Å; L205-F207 PolarHBondContact O-N 2.86Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å
206S97.8Very high97.9Very high39 Ų3935.9 Ų35.927%0.27318%0.182SC..EExtended strand (participates in β ladder)trans55.841170.5-54.60000114T239 F240S206-T239 WeakPolarHBondContact CA-OG1 3.35Å; S206-F240 PolarHBondContact N-O 2.82Å
207F98.5Very high98.1Very high0 Ų031 Ų310%016%0.16CC..EExtended strand (participates in β ladder)trans-105.8154.5177.160.8-89.4000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.41Å; D182-F207 WeakPolarHBondContact O-CB 3.49Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.02Å; P184-F207 HydrophobicContact CB-CG 4.21Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.89Å; A204-F207 WeakPolarHBondContact O-CE1 3.27Å; L205-F207 VanDerWaalsContact C-N 3.31Å; L205-F207 PolarHBondContact O-N 2.86Å; F207-P209 VanDerWaalsContact CD2-O 3.31Å; F207-P209 WeakPolarHBondContact CD2-O 3.3Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.99Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.4Å; F207-I212 HydrophobicContact CE2-CB 3.73Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.1Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.51Å; F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.85Å; F207-T239 CarbonylContact O-C 3.51Å; F207-T239 WeakPolarHBondContact O-CA 3.28Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.17Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 WeakPolarHBondContact CE1-O 3.36Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.03Å; F207-F240 PolarHBondContact O-N 2.97Å; F207-K242 HydrophobicContact CE1-CB 4.33Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; F207-H262 AromaticContact CD2-CD2 3.81Å; F207-H262 AromaticContact CD2-NE2 3.72Å
208Y98.1Very high98.2Very high4 Ų430 Ų302%0.01615%0.153CC..BIsolated β-bridgetrans-151.6135.1174179.9-86000108.8D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.83Å; T30-Y208 PolarHBondContact OG1-OH 3.13Å; T30-Y208 VanDerWaalsContact OG1-OH 3.05Å; R180-Y208 HydrophobicContact CG-CD1 4.12Å; R180-Y208 WeakPolarHBondContact O-CD1 3.36Å; T181-Y208 CarbonylContact C-O 3.56Å; T181-Y208 WeakPolarHBondContact CA-O 3.47Å; T181-Y208 WeakPolarHBondContact CG2-O 3.24Å; D182-Y208 PolarHBondContact N-O 3.39Å; D182-Y208 PolarHBondContact O-N 3.19Å; D182-Y208 VanDerWaalsContact O-N 3.12Å; Y208-G238 WeakPolarHBondContact CD2-O 3.32Å; Y208-F240 HydrophobicContact CD2-CD2 4.47Å; Y208-F240 HydrophobicContact CD2-CE2 4.02Å; Y208-F240 HydrophobicContact CE2-CE2 4.47Å; Y208-H262 PolarHBondContact O-CE1 3.39Å
209P97.7Very high98.2Very high23 Ų2334.7 Ų34.715%0.14918%0.177CC..SBendcis-72.1-177.82.630.9-36.5000114D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.16Å; F207-P209 VanDerWaalsContact CD2-O 3.31Å; F207-P209 WeakPolarHBondContact CD2-O 3.3Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.24Å; P209-H262 PolarHBondContact O-NE2 3.15Å
210A98Very high98Very high19 Ų1936 Ų3616%0.15720%0.195CC..SBendtrans-70.2-23.2-176.100000114D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.44Å; D29-A210 PolarHBondContact OD2-N 3.16Å; A210-I212 PolarHBondContact O-N 3.45Å; A210-T232 HydrophobicContact CB-CG2 4.34Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.1Very high98Very high146 Ų14642.8 Ų42.868%0.68223%0.227SC*.  trans-66.9117.1-178.4-173.756.8-142.900110.7P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.24Å; E211-H262 PolarHBondContact O-CD2 3.28Å; E211-H262 VanDerWaalsContact O-CD2 3.27Å
212I98.6Very high97.9Very high11 Ų1144.8 Ų44.86%0.05624%0.241CC..  trans-152.5142.9-178.7-163.2171.5000109.8P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.98Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.59Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.99Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.4Å; F207-I212 HydrophobicContact CE2-CB 3.73Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.1Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.51Å; A210-I212 PolarHBondContact O-N 3.45Å; I212-L214 HydrophobicContact CB-CD1 4.45Å; I212-L214 HydrophobicContact CD1-CD1 3.62Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.09Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.32Å; I212-H262 HydrophobicContact CD1-CB 4.4Å; I212-H262 HydrophobicContact CG1-CB 4.14Å
213T98.4Very high97.8Very high55 Ų5546 Ų4634%0.33725%0.247SC..EExtended strand (participates in β ladder)trans-113.6123.1173.2-620000110.1T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.95Å; T213-V260 WeakPolarHBondContact O-CA 2.92Å; T213-Q261 PolarHBondContact N-O 3.28Å; T213-Q261 PolarHBondContact O-N 3Å
214L98.4Very high97.6Very high7 Ų749.2 Ų49.24%0.03727%0.272CS..EExtended strand (participates in β ladder)trans-117.9120.2171.7-86.363.1000108.3A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.97Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; I212-L214 HydrophobicContact CB-CD1 4.45Å; I212-L214 HydrophobicContact CD1-CD1 3.62Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.09Å; L214-L229 HydrophobicContact CB-CD1 4.21Å; L214-K242 HydrophobicContact CD1-CD 4.27Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L214-A244 HydrophobicContact CB-CB 4.05Å; L214-A244 HydrophobicContact CD2-CB 4.33Å; L214-H259 WeakPolarHBondContact CA-O 3.17Å; L214-V260 HydrophobicContact CD1-CG1 4.11Å; L214-V260 HydrophobicContact CG-CG2 4.37Å
215T98.3Very high97.5Very high41 Ų4158.5 Ų58.525%0.25232%0.315SS..EExtended strand (participates in β ladder)trans-130.2149.5175.958.60000111.5T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.95Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.31Å; T215-H259 PolarHBondContact N-O 3.02Å; T215-H259 PolarHBondContact O-N 3.48Å
216W98.4Very high97.3Very high2 Ų261.5 Ų61.51%0.00833%0.331CS..EExtended strand (participates in β ladder)trans-104.9136.5170.3-83103.1000110.1M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.51Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.28Å; M188-W216 HydrophobicContact SD-CH2 4.16Å; L200-W216 HydrophobicContact CB-CH2 3.63Å; L200-W216 HydrophobicContact CB-CZ2 3.84Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.24Å; L200-W216 HydrophobicContact CG-CH2 4.5Å; C202-W216 HydrophobicContact CB-CZ2 3.72Å; W216-Q223 HydrophobicContact CB-CB 4.26Å; W216-Q223 PolarHBondContact O-N 3.29Å; W216-A244 PolarHBondContact NE1-O 3.04Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.48Å; W216-V246 HydrophobicContact CD2-CG1 4.27Å; W216-V246 HydrophobicContact CD2-CG2 3.63Å; W216-V246 HydrophobicContact CE3-CG2 3.93Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.61Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CH2-CG2 4.46Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.35Å; W216-T257 WeakPolarHBondContact CA-O 3.48Å; W216-T257 VanDerWaalsContact CE3-O 3.31Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.19Å; W216-C258 HydrophobicContact CH2-CB 4.08Å; W216-C258 HydrophobicContact CZ2-CB 4.07Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å
217Q98.4Very high97.2Very high42 Ų4260.9 Ų60.920%0.19633%0.326CS..EExtended strand (participates in β ladder)trans-120.2145.9171-70.5-175.1-7.300110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 VanDerWaalsContact CA-O 3.22Å; Q217-E221 WeakPolarHBondContact CA-O 3.46Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 3.11Å; Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.19Å; Q217-T257 PolarHBondContact N-O 3.25Å; Q217-T257 PolarHBondContact O-N 3.38Å; Q217-H259 PolarHBondContact OE1-CE1 3.32Å; Q217-H259 PolarHBondContact OE1-NE2 2.89Å
218R97.9Very high97.2Very high71 Ų7166.5 Ų66.527%0.26835%0.352SS..EExtended strand (participates in β ladder)trans-118118.3168.3-176.7-171.4-177172.92.7108.1G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 3.45Å; R218-E221 PolarHBondContact N-O 3.16Å; R218-E221 PolarHBondContact O-N 3.02Å; R218-Q223 HydrophobicContact CB-CG 3.94Å; R218-R255 WeakPolarHBondContact CA-O 3.45Å; R218-R255 HydrophobicContact CG-CB 4.44Å; R218-Y256 HydrophobicContact CB-CD1 4.05Å; R218-Y256 HydrophobicContact CB-CE1 3.84Å; R218-Y256 WeakPolarHBondContact CD-OH 3.48Å; R218-Y256 HydrophobicContact CG-CD1 4.39Å; R218-Y256 HydrophobicContact CG-CE1 4Å; R218-Y256 HydrophobicContact CG-CE2 4.11Å
219D96.6Very high97.2Very high98 Ų9870.6 Ų70.652%0.52437%0.374SS..THydrogen-bonded Turntrans5128.7-174.6-49.8-58.5000114R255D219-R255 PolarHBondContact N-O 3.43Å; D219-R255 WeakPolarHBondContact OD1-CB 3.34Å; D219-R255 WeakPolarHBondContact OD1-CG 3.42Å; D219-R255 IonicContact OD1-NE 3.09Å; D219-R255 PolarHBondContact OD1-NE 2.97Å; D219-R255 VanDerWaalsContact OD1-NE 3.12Å; D219-R255 IonicContact OD2-CZ 3.38Å; D219-R255 IonicContact OD2-NE 2.73Å; D219-R255 PolarHBondContact OD2-NE 2.93Å; D219-R255 IonicContact OD2-NH2 2.6Å; D219-R255 PolarHBondContact OD2-NH2 3.27Å
220G94.1Very high97.2Very high49 Ų4971 Ų7151%0.50538%0.376SS..THydrogen-bonded Turntrans92.5-1.8-17800000115.6R218R218-G220 PolarHBondContact O-N 3.45Å
221E97.4Very high97.2Very high144 Ų14478.2 Ų78.267%0.67341%0.407SS*.EExtended strand (participates in β ladder)trans-99.5128.6177.6-63.5-173.6173.300112Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 VanDerWaalsContact CA-O 3.22Å; Q217-E221 WeakPolarHBondContact CA-O 3.46Å; R218-E221 PolarHBondContact N-O 3.16Å; R218-E221 PolarHBondContact O-N 3.02Å; E221-Q223 PolarHBondContact O-NE2 2.93Å
222D97.2Very high97.2Very high95 Ų9573.4 Ų73.451%0.50839%0.387SS..EExtended strand (participates in β ladder)trans-61.6135.2-179.2-70.7-22.3000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 3.11Å
223Q97.1Very high97.2Very high26 Ų2677.6 Ų77.612%0.12140%0.402CS..  trans-105.740.8-176.6-57.8-62.1-7600112W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.26Å; W216-Q223 PolarHBondContact O-N 3.29Å; R218-Q223 HydrophobicContact CB-CG 3.94Å; E221-Q223 PolarHBondContact O-NE2 2.93Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.24Å; Q223-D226 PolarHBondContact O-N 3.44Å; Q223-D226 VanDerWaalsContact O-N 3.16Å; Q223-T227 WeakPolarHBondContact O-CB 3.21Å; Q223-T227 PolarHBondContact O-N 2.97Å; Q223-T227 PolarHBondContact O-OG1 3.32Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; Q223-Y256 HydrophobicContact CG-CE1 4.46Å
224T94.3Very high97.1Very high113 Ų11379.4 Ų79.469%0.69342%0.415SS*.THydrogen-bonded Turntrans-58.6-36.8-170.2-48.90000113.8
225Q95.1Very high97.1Very high195 Ų19581.5 Ų81.591%0.91143%0.433SS*.THydrogen-bonded Turntrans-75.1-29.7-179.6-66.6-174.7-4.600113Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.24Å
226D94.1Very high96.9Very high111 Ų11183.2 Ų83.259%0.59446%0.46SS*.THydrogen-bonded Turntrans-96.2-1.9-177.1-56.6-55.7000112.6Q223Q223-D226 PolarHBondContact O-N 3.44Å; Q223-D226 VanDerWaalsContact O-N 3.16Å
227T97.4Very high96.7Very high27 Ų2788.1 Ų88.117%0.16649%0.486CS..EExtended strand (participates in β ladder)trans-91.9119.4179.7-62.20000110.6Q223 L229 A244 S245 V246Q223-T227 WeakPolarHBondContact O-CB 3.21Å; Q223-T227 PolarHBondContact O-N 2.97Å; Q223-T227 PolarHBondContact O-OG1 3.32Å; T227-L229 HydrophobicContact CG2-CB 4.38Å; T227-L229 PolarHBondContact O-N 2.71Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; T227-S245 CarbonylContact C-O 3.59Å; T227-S245 WeakPolarHBondContact CA-O 3.39Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.36Å
228E97.8Very high96.5Very high117 Ų11788.1 Ų88.155%0.54750%0.497SS..EExtended strand (participates in β ladder)trans-76.9112.7162.1-173.4-175.2-174.700108.7W243 A244 S245E228-W243 HydrophobicContact CB-CZ3 4.21Å; E228-W243 VanDerWaalsContact CD-CH2 3.42Å; E228-W243 HydrophobicContact CG-CH2 3.89Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.4Å; E228-A244 CarbonylContact O-C 3.56Å; E228-A244 VanDerWaalsContact O-CA 3.32Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; E228-S245 PolarHBondContact N-O 2.91Å; E228-S245 PolarHBondContact O-N 3.3Å; E228-S245 PolarHBondContact OE2-OG 2.94Å
229L97.8Very high96.5Very high90 Ų9085.3 Ų85.347%0.47149%0.488SS..EExtended strand (participates in β ladder)trans-118.5119.9-179.5-17368.9000109.7L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.21Å; T227-L229 HydrophobicContact CG2-CB 4.38Å; T227-L229 PolarHBondContact O-N 2.71Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; L229-A244 HydrophobicContact CD1-CB 3.59Å
230V97.6Very high96.6Very high33 Ų3382 Ų8220%0.247%0.469CS..PPolyproline II helixtrans-82.7153.7174.9-65.60000112K242 W243V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.23Å; V230-K242 PolarHBondContact O-NZ 3.42Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.95Å; V230-W243 HydrophobicContact CG1-CE3 4.29Å; V230-W243 HydrophobicContact CG1-CH2 3.57Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.09Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.19Å; V230-W243 PolarHBondContact N-O 3.35Å
231E97.7Very high96.8Very high170 Ų17081.7 Ų81.779%0.79446%0.455SS*.PPolyproline II helixtrans-55.9146.2166.5-68.5-175.2173.500110.9R233E231-R233 PolarHBondContact O-N 3.45Å
232T98.4Very high96.9Very high44 Ų4475.9 Ų75.927%0.2743%0.427SS..PPolyproline II helixtrans-66.7128.3172.5-57.70000108F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.85Å; A210-T232 HydrophobicContact CB-CG2 4.34Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; T232-K242 WeakPolarHBondContact OG1-CD 3.22Å; T232-K242 PolarHBondContact OG1-NZ 2.89Å; T232-K242 VanDerWaalsContact OG1-NZ 3.15Å
233R98.2Very high96.9Very high99 Ų9972.5 Ų72.537%0.37441%0.407SS..EExtended strand (participates in β ladder)trans-126.4144.6-173.567.9-169.7-178.1-169.92.3111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 3.45Å; R233-F240 WeakPolarHBondContact O-CA 3.43Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 2.88Å; R233-Q241 WeakPolarHBondContact O-CG 3.42Å; R233-Q241 PolarHBondContact O-N 3.47Å
234P97.8Very high97Very high94 Ų9471.2 Ų71.261%0.6140%0.401SS*.EExtended strand (participates in β ladder)trans-68.5144.7178.928.8-34.8000111.1F240P234-F240 HydrophobicContact CB-CE1 4.35Å
235A97.4Very high97.2Very high50 Ų5066 Ų6641%0.41337%0.369SS..  trans-88.2-16.6172.900000112.9T239A235-T239 WeakPolarHBondContact CB-O 3.46Å; A235-T239 PolarHBondContact N-O 3.09Å
236G95.2Very high97.3Very high78 Ų7856.9 Ų56.980%0.80433%0.327SS*.SBendtrans94.8-6.4179.500000114.8
237D94.2Very high97.5Very high104 Ų10455.3 Ų55.356%0.55632%0.321SS*.SBendtrans-105.913.8176.762.3-0.2000113T239D237-T239 WeakPolarHBondContact OD1-CB 3.32Å; D237-T239 PolarHBondContact OD1-N 3.35Å; D237-T239 PolarHBondContact OD1-OG1 2.83Å
238G93.6Very high97.5Very high43 Ų4354 Ų5444%0.44331%0.313SS..SBendtrans84.94.2-173.400000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.32Å
239T97.8Very high97.5Very high12 Ų1250.5 Ų50.57%0.07430%0.3CS..  trans-108.3172.4171.9730000112.4S206 F207 A235 D237S206-T239 WeakPolarHBondContact CA-OG1 3.35Å; F207-T239 CarbonylContact O-C 3.51Å; F207-T239 WeakPolarHBondContact O-CA 3.28Å; A235-T239 WeakPolarHBondContact CB-O 3.46Å; A235-T239 PolarHBondContact N-O 3.09Å; D237-T239 WeakPolarHBondContact OD1-CB 3.32Å; D237-T239 PolarHBondContact OD1-N 3.35Å; D237-T239 PolarHBondContact OD1-OG1 2.83Å
240F98.6Very high97.3Very high27 Ų2748.9 Ų48.912%0.11830%0.297CS..EExtended strand (participates in β ladder)trans-119.9162.4-178.5-63.7-86.6000112.2D29 S206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.77Å; S206-F240 PolarHBondContact N-O 2.82Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.17Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 WeakPolarHBondContact CE1-O 3.36Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.03Å; F207-F240 PolarHBondContact O-N 2.97Å; Y208-F240 HydrophobicContact CD2-CD2 4.47Å; Y208-F240 HydrophobicContact CD2-CE2 4.02Å; Y208-F240 HydrophobicContact CE2-CE2 4.47Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; R233-F240 WeakPolarHBondContact O-CA 3.43Å; P234-F240 HydrophobicContact CB-CE1 4.35Å
241Q98.6Very high97.1Very high44 Ų4450.6 Ų50.621%0.20632%0.321CS..EExtended strand (participates in β ladder)trans-140147173.646.2168.5-24.700110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.17Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 2.88Å; R233-Q241 WeakPolarHBondContact O-CG 3.42Å; R233-Q241 PolarHBondContact O-N 3.47Å
242K98.8Very high97.1Very high21 Ų2145.1 Ų45.19%0.09130%0.296CS..EExtended strand (participates in β ladder)trans-150.7153.4176.8-162.5-177.3-170.9690109.1A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.2Å; A204-K242 PolarHBondContact O-N 3.31Å; A204-K242 VanDerWaalsContact O-O 3.09Å; F207-K242 HydrophobicContact CE1-CB 4.33Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; L214-K242 HydrophobicContact CD1-CD 4.27Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.23Å; V230-K242 PolarHBondContact O-NZ 3.42Å; T232-K242 WeakPolarHBondContact OG1-CD 3.22Å; T232-K242 PolarHBondContact OG1-NZ 2.89Å; T232-K242 VanDerWaalsContact OG1-NZ 3.15Å
243W98.5Very high96.9Very high24 Ų2444 Ų449%0.09129%0.287CS..EExtended strand (participates in β ladder)trans-142.1156.316859.6-98.6000111.4R201 C202 W203 E228 V230 S245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.19Å; R201-W243 HydrophobicContact CG-CE3 4.01Å; R201-W243 HydrophobicContact CG-CG 4.23Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.39Å; C202-W243 VanDerWaalsContact O-CB 3.27Å; C202-W243 WeakPolarHBondContact O-CB 3.45Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.83Å; W203-W243 AromaticContact CE3-CD1 3.86Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.35Å; W203-W243 AromaticContact CH2-CD1 3.53Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.43Å; W203-W243 HydrophobicContact CZ3-CB 4.22Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.05Å; E228-W243 HydrophobicContact CB-CZ3 4.21Å; E228-W243 VanDerWaalsContact CD-CH2 3.42Å; E228-W243 HydrophobicContact CG-CH2 3.89Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.4Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.95Å; V230-W243 HydrophobicContact CG1-CE3 4.29Å; V230-W243 HydrophobicContact CG1-CH2 3.57Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.09Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.19Å; V230-W243 PolarHBondContact N-O 3.35Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.46Å
244A98.4Very high96.8Very high0 Ų044.6 Ų44.60%029%0.294CS..EExtended strand (participates in β ladder)trans-129.813417300000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.97Å; C202-A244 PolarHBondContact O-N 2.65Å; L214-A244 HydrophobicContact CB-CB 4.05Å; L214-A244 HydrophobicContact CD2-CB 4.33Å; W216-A244 PolarHBondContact NE1-O 3.04Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; E228-A244 CarbonylContact O-C 3.56Å; E228-A244 VanDerWaalsContact O-CA 3.32Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; L229-A244 HydrophobicContact CD1-CB 3.59Å
245S98Very high96.8Very high3 Ų345 Ų452%0.02128%0.284CS..EExtended strand (participates in β ladder)trans-129.7151174.452.30000113.9L200 T227 E228 W243L200-S245 CarbonylContact O-C 3.45Å; L200-S245 WeakPolarHBondContact O-CA 3.41Å; L200-S245 WeakPolarHBondContact O-CB 3.38Å; T227-S245 CarbonylContact C-O 3.59Å; T227-S245 WeakPolarHBondContact CA-O 3.39Å; E228-S245 PolarHBondContact N-O 2.91Å; E228-S245 PolarHBondContact O-N 3.3Å; E228-S245 PolarHBondContact OE2-OG 2.94Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.46Å
246V98.1Very high96.9Very high4 Ų443 Ų432%0.02427%0.266CS..EExtended strand (participates in β ladder)trans-130.1145.1174.6-72.60000109T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.43Å; L200-V246 HydrophobicContact CB-CG2 4.27Å; L200-V246 PolarHBondContact N-O 2.69Å; L200-V246 PolarHBondContact O-N 3.42Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.48Å; W216-V246 HydrophobicContact CD2-CG1 4.27Å; W216-V246 HydrophobicContact CD2-CG2 3.63Å; W216-V246 HydrophobicContact CE3-CG2 3.93Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.61Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CH2-CG2 4.46Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.35Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.36Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V246-Y256 HydrophobicContact CG2-CD1 4.01Å; V246-Y256 HydrophobicContact CG2-CE1 4.43Å
247V97.8Very high97Very high78 Ų7839.6 Ų39.647%0.47323%0.229SC..EExtended strand (participates in β ladder)trans-86.1128.6167.7-178.30000107.6E197 A198E197-V247 HydrophobicContact CB-CG1 4.03Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; A198-V247 WeakPolarHBondContact O-CA 3.12Å
248V97.2Very high97.2Very high0 Ų034.7 Ų34.70%020%0.203CC..EExtended strand (participates in β ladder)trans-126.8145.4-175.6-52.10000110.4E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.48Å; A198-V248 HydrophobicContact CB-CG2 4.42Å; A198-V248 PolarHBondContact N-O 3.36Å; A198-V248 PolarHBondContact O-N 2.99Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 4Å; L200-V248 HydrophobicContact CG-CG1 4.16Å; L200-V248 HydrophobicContact CG-CG2 3.82Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V248-E253 HydrophobicContact CG2-CG 4Å; V248-Y256 HydrophobicContact CB-CD2 4.03Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.66Å; V248-Y256 HydrophobicContact CG1-CE2 3.54Å; V248-Y256 HydrophobicContact CG1-CG 3.7Å
249P97Very high97.4Very high42 Ų4234.3 Ų34.327%0.27319%0.189SC..EExtended strand (participates in β ladder)trans-65.1139171.4-19.732.1000111.3H196 G251 Q252H196-P249 CarbonylContact O-C 3.58Å; H196-P249 WeakPolarHBondContact O-CA 3.49Å; P249-G251 PolarHBondContact O-N 2.99Å; P249-Q252 HydrophobicContact CB-CB 4.41Å; P249-Q252 HydrophobicContact CB-CG 4.15Å; P249-Q252 WeakPolarHBondContact O-CB 3.41Å; P249-Q252 PolarHBondContact O-N 2.72Å
250S94.2Very high97.5Very high57 Ų5733.7 Ų33.740%0.39919%0.186SC..THydrogen-bonded Turntrans-53129.9175.4-60.60000111.1D195 H196 E197 Q252 E253D195-S250 PolarHBondContact O-OG 3.05Å; D195-S250 VanDerWaalsContact O-OG 3.08Å; H196-S250 PolarHBondContact O-N 3.13Å; H196-S250 PolarHBondContact O-OG 2.83Å; E197-S250 PolarHBondContact N-OG 2.73Å; S250-Q252 VanDerWaalsContact C-N 3.34Å; S250-E253 WeakPolarHBondContact CA-OE1 3.46Å
251G94.1Very high97.5Very high69 Ų6937.4 Ų37.471%0.71120%0.203SC*.THydrogen-bonded Turntrans84.8-0.2-178.400000115.1P249 E253P249-G251 PolarHBondContact O-N 2.99Å; G251-E253 WeakPolarHBondContact CA-OE2 3.3Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 2.75Å; G251-E253 PolarHBondContact N-OE2 3.33Å
252Q96.4Very high97.5Very high55 Ų5536 Ų3626%0.25720%0.197SC..  trans-106.26.6175.2-60.8-167.736.900113.5P249 S250 Q254 R255 Y256P249-Q252 HydrophobicContact CB-CB 4.41Å; P249-Q252 HydrophobicContact CB-CG 4.15Å; P249-Q252 WeakPolarHBondContact O-CB 3.41Å; P249-Q252 PolarHBondContact O-N 2.72Å; S250-Q252 VanDerWaalsContact C-N 3.34Å; Q252-Q254 PolarHBondContact O-N 3.36Å; Q252-Q254 VanDerWaalsContact O-N 3.15Å; Q252-R255 WeakPolarHBondContact O-CB 3.5Å; Q252-R255 PolarHBondContact O-N 2.9Å; Q252-Y256 HydrophobicContact CB-CE2 4.43Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.48Å
253E95.9Very high97.4Very high20 Ų2041.9 Ų41.99%0.09323%0.225CC..G310 helixtrans-56.8-36.8-172.3-57.681.1-177.500112.1L200 V248 S250 G251 R255 Y256 W273L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CB 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.28Å; V248-E253 HydrophobicContact CG2-CG 4Å; S250-E253 WeakPolarHBondContact CA-OE1 3.46Å; G251-E253 WeakPolarHBondContact CA-OE2 3.3Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 2.75Å; G251-E253 PolarHBondContact N-OE2 3.33Å; E253-R255 PolarHBondContact O-N 3.31Å; E253-Y256 PolarHBondContact O-N 3.48Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.5Å; E253-W273 VanDerWaalsContact CB-CE3 3.5Å; E253-W273 HydrophobicContact CB-CZ3 4.04Å; E253-W273 HydrophobicContact CG-CE3 3.62Å; E253-W273 HydrophobicContact CG-CZ3 3.76Å
254Q96.2Very high97.3Very high111 Ų11141.8 Ų41.852%0.51923%0.231SC..G310 helixtrans-67.6-17.3-180-64.4-58-45.300114.4Q252 W273Q252-Q254 PolarHBondContact O-N 3.36Å; Q252-Q254 VanDerWaalsContact O-N 3.15Å; Q254-W273 PolarHBondContact NE2-O 3.43Å
255R97.6Very high97.2Very high103 Ų10343 Ų4339%0.38924%0.237SC..G310 helixtrans-76.4-16.2174.2-64.4175.167179.86.2112.1R218 D219 Q252 E253R218-R255 WeakPolarHBondContact CA-O 3.45Å; R218-R255 HydrophobicContact CG-CB 4.44Å; D219-R255 PolarHBondContact N-O 3.43Å; D219-R255 WeakPolarHBondContact OD1-CB 3.34Å; D219-R255 WeakPolarHBondContact OD1-CG 3.42Å; D219-R255 IonicContact OD1-NE 3.09Å; D219-R255 PolarHBondContact OD1-NE 2.97Å; D219-R255 VanDerWaalsContact OD1-NE 3.12Å; D219-R255 IonicContact OD2-CZ 3.38Å; D219-R255 IonicContact OD2-NE 2.73Å; D219-R255 PolarHBondContact OD2-NE 2.93Å; D219-R255 IonicContact OD2-NH2 2.6Å; D219-R255 PolarHBondContact OD2-NH2 3.27Å; Q252-R255 WeakPolarHBondContact O-CB 3.5Å; Q252-R255 PolarHBondContact O-N 2.9Å; E253-R255 PolarHBondContact O-N 3.31Å
256Y98.1Very high97.2Very high9 Ų949.3 Ų49.34%0.03528%0.278CS..EExtended strand (participates in β ladder)trans-98.4132.5-177-67.9-99.6000111Q217 R218 Q223 V246 V248 Q252 E253Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.19Å; R218-Y256 HydrophobicContact CB-CD1 4.05Å; R218-Y256 HydrophobicContact CB-CE1 3.84Å; R218-Y256 WeakPolarHBondContact CD-OH 3.48Å; R218-Y256 HydrophobicContact CG-CD1 4.39Å; R218-Y256 HydrophobicContact CG-CE1 4Å; R218-Y256 HydrophobicContact CG-CE2 4.11Å; Q223-Y256 HydrophobicContact CG-CE1 4.46Å; V246-Y256 HydrophobicContact CG2-CD1 4.01Å; V246-Y256 HydrophobicContact CG2-CE1 4.43Å; V248-Y256 HydrophobicContact CB-CD2 4.03Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.66Å; V248-Y256 HydrophobicContact CG1-CE2 3.54Å; V248-Y256 HydrophobicContact CG1-CG 3.7Å; Q252-Y256 HydrophobicContact CB-CE2 4.43Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.48Å; E253-Y256 PolarHBondContact O-N 3.48Å
257T98.3Very high97.2Very high6 Ų656.4 Ų56.44%0.03731%0.309CS..EExtended strand (participates in β ladder)trans-124.9133.117543.70000110.7W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.48Å; W216-T257 VanDerWaalsContact CE3-O 3.31Å; Q217-T257 PolarHBondContact N-O 3.25Å; Q217-T257 PolarHBondContact O-N 3.38Å; T257-H259 WeakPolarHBondContact CB-NE2 3.4Å; T257-H259 PolarHBondContact OG1-NE2 3.08Å; T257-T270 HydrophobicContact CG2-CG2 3.78Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.26Å; T257-R272 HydrophobicContact CG2-CG 3.5Å
258C98.4Very high97.2Very high0 Ų056.3 Ų56.30%031%0.31CS..EExtended strand (participates in β ladder)trans-90.9131.9166.7175.10000109.7C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.46Å; C202-C258 VanDerWaalsContact CB-CB 3.46Å; C202-C258 WeakPolarHBondContact CB-SG 3.3Å; C202-C258 WeakPolarHBondContact SG-CB 3.38Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.89Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.31Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.19Å; W216-C258 HydrophobicContact CH2-CB 4.08Å; W216-C258 HydrophobicContact CZ2-CB 4.07Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.33Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 3.16Å; C258-L271 PolarHBondContact O-N 2.73Å
259H98.4Very high97.2Very high35 Ų3558.8 Ų58.816%0.16232%0.323CS..EExtended strand (participates in β ladder)trans-111.5130176.5-64.7-108.9000109.6L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.17Å; T215-H259 PolarHBondContact N-O 3.02Å; T215-H259 PolarHBondContact O-N 3.48Å; Q217-H259 PolarHBondContact OE1-CE1 3.32Å; Q217-H259 PolarHBondContact OE1-NE2 2.89Å; T257-H259 WeakPolarHBondContact CB-NE2 3.4Å; T257-H259 PolarHBondContact OG1-NE2 3.08Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.43Å; H259-T270 PolarHBondContact CE1-OG1 3.25Å; H259-T270 PolarHBondContact ND1-OG1 2.67Å
260V98.6Very high97.2Very high0 Ų060.7 Ų60.70%033%0.333CS..EExtended strand (participates in β ladder)trans-123.6122.8-177.7-173.60000109.5P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.94Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.09Å; T186-V260 HydrophobicContact CG2-CG2 4Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 2.92Å; L214-V260 HydrophobicContact CD1-CG1 4.11Å; L214-V260 HydrophobicContact CG-CG2 4.37Å; V260-L265 HydrophobicContact CG1-CD1 4.2Å; V260-P268 WeakPolarHBondContact O-CA 3.1Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.08Å; V260-L269 PolarHBondContact O-N 2.72Å; V260-L271 HydrophobicContact CG2-CD1 4.02Å
261Q98.6Very high97.4Very high104 Ų10459.7 Ų59.749%0.48632%0.323SS..EExtended strand (participates in β ladder)trans-119.4131.6173.5-52.1-176.211.600109.7I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.32Å; T213-Q261 PolarHBondContact N-O 3.28Å; T213-Q261 PolarHBondContact O-N 3Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
262H98.5Very high97.4Very high15 Ų1563.8 Ų63.87%0.06932%0.318CS..  trans-156.6145.8179.7-177.1-98.4000108.4D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.96Å; P184-H262 HydrophobicContact CG-CB 4Å; F207-H262 AromaticContact CD2-CD2 3.81Å; F207-H262 AromaticContact CD2-NE2 3.72Å; Y208-H262 PolarHBondContact O-CE1 3.39Å; P209-H262 PolarHBondContact O-NE2 3.15Å; E211-H262 PolarHBondContact O-CD2 3.28Å; E211-H262 VanDerWaalsContact O-CD2 3.27Å; I212-H262 HydrophobicContact CD1-CB 4.4Å; I212-H262 HydrophobicContact CG1-CB 4.14Å; H262-G264 PolarHBondContact ND1-N 3.33Å; H262-G264 PolarHBondContact O-N 3.34Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.43Å; H262-L265 PolarHBondContact O-N 3.09Å
263E96.8Very high97.1Very high145 Ų14568.1 Ų68.168%0.67833%0.332SS*.THydrogen-bonded Turntrans-58.7-32.5-178.2-175.7172.5168.100112.7T181 L265T181-E263 HydrophobicContact CG2-CB 4.11Å; T181-E263 HydrophobicContact CG2-CG 4.27Å; E263-L265 PolarHBondContact O-N 2.77Å
264G96.3Very high97.1Very high22 Ų2270.5 Ų70.523%0.22734%0.343CS..THydrogen-bonded Turntrans-72.5-7.8177.400000114.7H262H262-G264 PolarHBondContact ND1-N 3.33Å; H262-G264 PolarHBondContact O-N 3.34Å
265L97.9Very high97.2Very high25 Ų2568.4 Ų68.413%0.13133%0.334CS..  trans-94126.4176.5-67.2170.2000110A183 P184 V260 H262 E263 K267 L269A183-L265 HydrophobicContact CB-CD2 4.02Å; P184-L265 HydrophobicContact CG-CD1 3.88Å; P184-L265 HydrophobicContact CG-CD2 4.43Å; P184-L265 HydrophobicContact CG-CG 4.19Å; V260-L265 HydrophobicContact CG1-CD1 4.2Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.43Å; H262-L265 PolarHBondContact O-N 3.09Å; E263-L265 PolarHBondContact O-N 2.77Å; L265-K267 WeakPolarHBondContact CB-O 3.48Å; L265-K267 PolarHBondContact O-N 3.22Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.92Å; L265-L269 HydrophobicContact CD2-CD1 3.73Å; L265-L269 HydrophobicContact CD2-CD2 4.44Å; L265-L269 HydrophobicContact CD2-CG 3.95Å
266P97Very high97.2Very high135 Ų13566.4 Ų66.488%0.87733%0.331SS*.SBendtrans-65.8-21.517727.3-35000112.7
267K97.1Very high97.1Very high153 Ų15369.8 Ų69.867%0.66535%0.349SS*.SBendtrans-152.1151.2172.359.9-178.8179.8178.40109.4L265L265-K267 WeakPolarHBondContact CB-O 3.48Å; L265-K267 PolarHBondContact O-N 3.22Å
268P97.8Very high97Very high76 Ų7673.8 Ų73.849%0.49437%0.368SS..  trans-52143.6172.9-2836.3000112.4V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.1Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
269L98.1Very high96.9Very high52 Ų5278.7 Ų78.727%0.27239%0.393SS..EExtended strand (participates in β ladder)trans-93.8144.5173.8-61.2178.1000110.1T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.15Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.43Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.08Å; V260-L269 PolarHBondContact O-N 2.72Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.92Å; L265-L269 HydrophobicContact CD2-CD1 3.73Å; L265-L269 HydrophobicContact CD2-CD2 4.44Å; L265-L269 HydrophobicContact CD2-CG 3.95Å
270T98Very high96.8Very high82 Ų8281.9 Ų81.950%0.50341%0.409SS..EExtended strand (participates in β ladder)trans-123.6121169.9-59.10000108.1T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.78Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.33Å; H259-T270 PolarHBondContact CE1-OG1 3.25Å; H259-T270 PolarHBondContact ND1-OG1 2.67Å
271L96.8Very high96.7Very high36 Ų3688.2 Ų88.219%0.18844%0.441CS..EExtended strand (participates in β ladder)trans-116.7143.6-174.4-58.9157.8000109.4T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.17Å; M188-L271 HydrophobicContact CG-CB 4.31Å; M188-L271 HydrophobicContact SD-CB 3.69Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.26Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 3.16Å; C258-L271 PolarHBondContact O-N 2.73Å; V260-L271 HydrophobicContact CG2-CD1 4.02Å
272R94.5Very high96.5Very high156 Ų15686.8 Ų86.859%0.58944%0.437SS*.  trans-130.1158169.7-68.4-172.9177.61324.5108.5T257T257-R272 HydrophobicContact CG2-CG 3.5Å
273W89.8Confident96.4Very high145 Ų14593.4 Ų93.455%0.54947%0.47SS..  trans-71.50173.5-178.952.4000110.7M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CE-CB 3.58Å; H190-W273 HydrophobicContact CB-CD2 4.18Å; H190-W273 HydrophobicContact CB-CG 4.33Å; H190-W273 HydrophobicContact CB-CZ2 3.99Å; H190-W273 AromaticContact CD2-CE2 3.95Å; H190-W273 AromaticContact CD2-CH2 3.95Å; H190-W273 AromaticContact CD2-CZ2 3.88Å; H190-W273 AromaticContact CG-CE2 3.77Å; H190-W273 AromaticContact CG-CZ2 3.73Å; L200-W273 HydrophobicContact CD2-CB 4.09Å; L200-W273 HydrophobicContact CD2-CG 4.16Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.5Å; E253-W273 VanDerWaalsContact CB-CE3 3.5Å; E253-W273 HydrophobicContact CB-CZ3 4.04Å; E253-W273 HydrophobicContact CG-CE3 3.62Å; E253-W273 HydrophobicContact CG-CZ3 3.76Å; Q254-W273 PolarHBondContact NE2-O 3.43Å

Retrieved 273 of 273 residues in 83.5 ms (Link to these results)

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