A0A024J3X2_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A024J3X2, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 148 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S95.8Very high98.3Very high107 Ų10746.5 Ų46.575%0.74825%0.252SS*.  0156.2041.50000107.4V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 WeakPolarHBondContact CB-O 3.14Å
2H98.6Very high98Very high67 Ų6744.1 Ų44.131%0.3124%0.241SC..EExtended strand (participates in β ladder)trans-134.8162.9176.6-66-76.9000110D28 D101 V102 W106H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.8Å; H2-D28 IonicContact CG-OD1 3.87Å; H2-D28 IonicContact CG-OD2 3.94Å; H2-D28 IonicContact ND1-OD1 2.82Å; H2-D28 IonicContact ND1-OD2 3.56Å; H2-D28 PolarHBondContact ND1-OD2 3.01Å; H2-D101 WeakPolarHBondContact O-CA 3.25Å; H2-V102 HydrophobicContact CB-CG2 3.78Å; H2-V102 PolarHBondContact N-O 3.31Å; H2-V102 PolarHBondContact O-N 3.49Å; H2-W106 AromaticContact CD2-CH2 3.54Å; H2-W106 AromaticContact CD2-CZ2 3.58Å; H2-W106 AromaticContact NE2-CH2 3.93Å; H2-W106 AromaticContact NE2-CZ2 3.74Å
3S98.8Very high97.2Very high30 Ų3049.2 Ų49.221%0.2126%0.255CS..EExtended strand (participates in β ladder)trans-138.6152.2178.467.70000111.8V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.46Å; S3-D28 PolarHBondContact N-OD1 3.4Å; S3-D28 PolarHBondContact O-N 3.41Å; S3-C100 VanDerWaalsContact CA-O 3.3Å; S3-C100 WeakPolarHBondContact CA-O 3.14Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å
4M98.8Very high95.6Very high75 Ų7552 Ų5237%0.36928%0.278SS..EExtended strand (participates in β ladder)trans-126.8135.3164.5-173.6172.860.900108.4Y6 Y26 V27 F32 G99 C100M4-Y6 HydrophobicContact CG-CE2 4.38Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 2.99Å; M4-Y26 WeakPolarHBondContact CG-O 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; M4-F32 HydrophobicContact SD-CZ 4.42Å; M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.19Å; M4-C100 PolarHBondContact N-O 2.91Å; M4-C100 PolarHBondContact O-N 3.42Å
5R98.8Very high93.5Very high35 Ų3553.1 Ų53.113%0.13231%0.307CS..EExtended strand (participates in β ladder)trans-138.9136.4-178.3-64.9-66.1-171.9-78.1-9.4110.5F7 G25 Y26 C100 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.88Å; R5-F7 HydrophobicContact CG-CE2 4.45Å; R5-F7 HydrophobicContact CG-CZ 4.37Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.4Å; R5-Y26 PolarHBondContact N-O 3.21Å; R5-Y26 PolarHBondContact O-N 3.49Å; R5-C100 PolarHBondContact NH1-O 2.95Å; R5-D101 IonicContact CZ-OD1 2.7Å; R5-D101 IonicContact NH1-OD1 2.83Å; R5-D101 PolarHBondContact NH1-OD1 3.13Å; R5-D101 VanDerWaalsContact NH2-CG 3.29Å; R5-D101 IonicContact NH2-OD1 2.97Å; R5-D101 PolarHBondContact NH2-OD1 3.34Å; R5-D101 IonicContact NH2-OD2 3.75Å; R5-D101 PolarHBondContact NH2-OD2 3.23Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.43Å
6Y98.8Very high91.8Very high21 Ų2162.4 Ų62.48%0.08234%0.335CS..EExtended strand (participates in β ladder)trans-114.5137.3165.6-76.3-90.9000109.9M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CG-CE2 4.38Å; M4-Y6 HydrophobicContact SD-CE2 4.2Å; Y6-F8 VanDerWaalsContact CB-CE2 3.46Å; Y6-F8 HydrophobicContact CD1-CZ 4.19Å; Y6-F8 HydrophobicContact CG-CE2 4.44Å; Y6-F8 HydrophobicContact CG-CZ 4.19Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.28Å; Y6-F32 HydrophobicContact CE1-CZ 4.38Å; Y6-F32 HydrophobicContact CE2-CZ 4.36Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 VanDerWaalsContact OH-CZ 3.31Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.32Å; Y6-V33 HydrophobicContact CE1-CG2 3.75Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 HydrophobicContact CD2-CD2 4.39Å; Y6-Y98 AromaticContact CD2-CE2 3.56Å; Y6-Y98 HydrophobicContact CD2-CE2 3.56Å; Y6-Y98 HydrophobicContact CE2-CE2 4.43Å; Y6-Y98 AromaticContact CG-CE2 3.97Å; Y6-Y98 HydrophobicContact CG-CE2 3.97Å; Y6-Y98 PolarHBondContact N-O 2.74Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å
7F98.8Very high91.1Very high85 Ų8560.9 Ų60.937%0.37334%0.338SS..EExtended strand (participates in β ladder)trans-121.2127.7175.8-55.1-96.1000108.7R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.88Å; R5-F7 HydrophobicContact CG-CE2 4.45Å; R5-F7 HydrophobicContact CG-CZ 4.37Å; F7-A23 CarbonylContact O-C 3.58Å; F7-A23 WeakPolarHBondContact O-CA 3.2Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.22Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 2.79Å; F7-V24 PolarHBondContact O-N 3.33Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.32Å; F7-Y26 AromaticContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CE2 4.44Å; F7-R96 WeakPolarHBondContact CA-O 3.32Å; F7-M97 HydrophobicContact CD1-CB 4.02Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.26Å; F7-M97 HydrophobicContact CE1-CG 3.5Å; F7-M97 VanDerWaalsContact CE1-CG 3.5Å; F7-M97 HydrophobicContact CG-CG 4.43Å; F7-M97 HydrophobicContact CZ-CG 4.16Å
8F98.8Very high90.9Very high5 Ų564.2 Ų64.22%0.02235%0.35CS..EExtended strand (participates in β ladder)trans-118.3138.3176.8-51.7-91.1000108.3Y6 F21 I22 A23 Q95 R96 Y98Y6-F8 VanDerWaalsContact CB-CE2 3.46Å; Y6-F8 HydrophobicContact CD1-CZ 4.19Å; Y6-F8 HydrophobicContact CG-CE2 4.44Å; Y6-F8 HydrophobicContact CG-CZ 4.19Å; F8-F21 HydrophobicContact CB-CE2 4.09Å; F8-F21 HydrophobicContact CB-CZ 4.08Å; F8-F21 HydrophobicContact CD1-CE1 4.21Å; F8-F21 HydrophobicContact CD1-CE2 4.39Å; F8-F21 AromaticContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CE1-CZ 4.48Å; F8-F21 HydrophobicContact CG-CZ 4.24Å; F8-I22 CarbonylContact C-O 3.56Å; F8-I22 WeakPolarHBondContact CA-O 3.45Å; F8-A23 HydrophobicContact CD1-CB 3.47Å; F8-A23 VanDerWaalsContact CD1-CB 3.47Å; F8-A23 HydrophobicContact CE1-CB 3.64Å; F8-Q95 CarbonylContact O-C 3.6Å; F8-Q95 VanDerWaalsContact O-CA 3.28Å; F8-Q95 WeakPolarHBondContact O-CA 3.14Å; F8-R96 HydrophobicContact CB-CB 4.23Å; F8-R96 HydrophobicContact CD2-CB 4.17Å; F8-R96 HydrophobicContact CD2-CG 4.35Å; F8-R96 PolarHBondContact N-O 3.41Å; F8-R96 PolarHBondContact O-N 3.5Å; F8-Y98 HydrophobicContact CD2-CD1 4.37Å; F8-Y98 HydrophobicContact CD2-CE1 4.11Å; F8-Y98 AromaticContact CE2-CD1 3.61Å; F8-Y98 HydrophobicContact CE2-CD1 3.61Å; F8-Y98 AromaticContact CE2-CE1 3.06Å; F8-Y98 HydrophobicContact CE2-CE1 3.06Å; F8-Y98 AromaticContact CE2-CZ 3.65Å; F8-Y98 HydrophobicContact CZ-CD1 4.4Å; F8-Y98 AromaticContact CZ-CE1 3.44Å; F8-Y98 HydrophobicContact CZ-CE1 3.44Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; F8-Y98 AromaticContact CZ-CZ 3.67Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.35Å
9T98.6Very high91.1Very high37 Ų3761.7 Ų61.723%0.22734%0.338CS..EExtended strand (participates in β ladder)trans-137.6123.1176.3-61.20000108.4V11 F21 I22 T93 V94 Q95T9-V11 HydrophobicContact CG2-CG2 3.93Å; T9-F21 WeakPolarHBondContact O-CA 3.27Å; T9-I22 PolarHBondContact N-O 2.82Å; T9-I22 PolarHBondContact O-N 2.86Å; T9-T93 HydrophobicContact CG2-CG2 3.87Å; T9-V94 WeakPolarHBondContact CA-O 3.32Å; T9-Q95 HydrophobicContact CG2-CG 4.2Å
10S98.2Very high91.4Very high0 Ų063.2 Ų63.20%034%0.338CS..EExtended strand (participates in β ladder)trans-117.8120.3175.7-1650000108.9R20 L77 T93 V94S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; S10-L77 VanDerWaalsContact OG-CD1 3.29Å; S10-L77 WeakPolarHBondContact OG-CD1 3.22Å; S10-T93 CarbonylContact O-C 3.6Å; S10-T93 WeakPolarHBondContact O-CA 3.14Å; S10-V94 PolarHBondContact N-O 2.8Å; S10-V94 PolarHBondContact O-N 3.37Å
11V97.3Very high91.7Very high49 Ų4960.2 Ų60.230%0.29732%0.322SS..EExtended strand (participates in β ladder)trans-117116.8-177.3-173.40000109.1T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.93Å; V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.45Å; V11-P19 VanDerWaalsContact O-CB 3.25Å; V11-P19 WeakPolarHBondContact O-CB 3.25Å; V11-R20 PolarHBondContact N-O 2.87Å; V11-R20 PolarHBondContact O-N 2.7Å; V11-H92 WeakPolarHBondContact CA-O 3.26Å; V11-T93 HydrophobicContact CG2-CG2 4.09Å
12S94.4Very high91.8Very high18 Ų1857.3 Ų57.313%0.12630%0.298CS..PPolyproline II helixtrans-71.7139.7174.669.60000111S91 H92S12-S91 PolarHBondContact O-OG 3.01Å; S12-H92 PolarHBondContact N-O 2.93Å; S12-H92 PolarHBondContact OG-N 2.69Å; S12-H92 PolarHBondContact OG-O 3.47Å
13R87.9Confident91.8Very high110 Ų11054.1 Ų54.142%0.41528%0.283SS..PPolyproline II helixtrans-89.2142.8174.3-64.5178.8177.5166.32.9110.1G15 D38R13-G15 PolarHBondContact O-N 2.81Å; R13-D38 IonicContact CZ-OD1 2.8Å; R13-D38 IonicContact NH2-OD1 3.91Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.82Å; R13-D38 PolarHBondContact NH2-OD2 2.87Å
14P74.4Confident91.8Very high89 Ų8953.9 Ų53.958%0.57828%0.28SS*.THydrogen-bonded Turntrans-55.3139.8169.3-23.533.5000110.8
15G65.2Low91.8Very high69 Ų6950.3 Ų50.371%0.71126%0.262SS*.THydrogen-bonded Turntrans84.330.3173.800000116.2R13 G17R13-G15 PolarHBondContact O-N 2.81Å; G15-G17 VanDerWaalsContact C-N 3.29Å; G15-G17 PolarHBondContact O-N 3.41Å
16R66.1Low91.8Very high201 Ų20151.9 Ų51.976%0.75827%0.269SS*.SBendtrans65.620.4173.2-55.4-177.2171.8-165.4-2.1115.9E88R16-E88 IonicContact CZ-OE2 3.37Å; R16-E88 IonicContact NE-OE2 3.8Å; R16-E88 PolarHBondContact NE-OE2 2.87Å; R16-E88 IonicContact NH2-OE1 3.86Å; R16-E88 IonicContact NH2-OE2 3.7Å; R16-E88 PolarHBondContact NH2-OE2 3.34Å
17G79.6Confident91.8Very high37 Ų3753.1 Ų53.138%0.38128%0.278SS..PPolyproline II helixtrans-66.6151.7167.800000111.8G15G15-G17 VanDerWaalsContact C-N 3.29Å; G15-G17 PolarHBondContact O-N 3.41Å
18E87.9Confident91.8Very high121 Ų12151.6 Ų51.657%0.56527%0.274SS*.PPolyproline II helixtrans-55.6135.9171.1-75.3-65.2146.900110.3R74E18-R74 WeakPolarHBondContact OE2-CD 3.49Å
19P94.4Very high91.8Very high17 Ų1759 Ų5911%0.1131%0.314CS..PPolyproline II helixtrans-66.3148.918028.5-34000110.8V11 R74 L77V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.45Å; V11-P19 VanDerWaalsContact O-CB 3.25Å; V11-P19 WeakPolarHBondContact O-CB 3.25Å; P19-R74 HydrophobicContact CG-CB 4.02Å; P19-R74 HydrophobicContact CG-CG 3.84Å; P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 4Å
20R96.3Very high91.8Very high91 Ų9161 Ų6134%0.34333%0.326SS..EExtended strand (participates in β ladder)trans-79.5128.2167.4-174.3-176.7-176.8178-1.9108.8S10 V11 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; V11-R20 PolarHBondContact N-O 2.87Å; V11-R20 PolarHBondContact O-N 2.7Å; R20-I22 HydrophobicContact CG-CG1 4.42Å; R20-D36 IonicContact CZ-OD1 3.66Å; R20-D36 IonicContact CZ-OD2 3.2Å; R20-D36 IonicContact NE-OD1 2.77Å; R20-D36 PolarHBondContact NE-OD1 3.23Å; R20-D36 VanDerWaalsContact NE-OD1 3.09Å; R20-D36 IonicContact NE-OD2 3.2Å; R20-D36 IonicContact NH2-OD1 3.41Å; R20-D36 PolarHBondContact NH2-OD1 2.7Å; R20-D36 IonicContact NH2-OD2 2.74Å; R20-D36 PolarHBondContact NH2-OD2 2.97Å; R20-S37 WeakPolarHBondContact CA-OG 3.49Å; R20-D38 WeakPolarHBondContact CD-OD2 3.05Å; R20-D38 WeakPolarHBondContact CG-OD2 3.45Å; R20-D38 IonicContact CZ-OD2 2.89Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 PolarHBondContact NE-OD2 3.09Å
21F98.2Very high91.8Very high0 Ų063.3 Ų63.30%034%0.337CS..EExtended strand (participates in β ladder)trans-116.1125.6177-176.1-99000110.8F8 T9 A23 F35 S37 V66 H69 S70 H73F8-F21 HydrophobicContact CB-CE2 4.09Å; F8-F21 HydrophobicContact CB-CZ 4.08Å; F8-F21 HydrophobicContact CD1-CE1 4.21Å; F8-F21 HydrophobicContact CD1-CE2 4.39Å; F8-F21 AromaticContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CE1-CZ 4.48Å; F8-F21 HydrophobicContact CG-CZ 4.24Å; T9-F21 WeakPolarHBondContact O-CA 3.27Å; F21-A23 HydrophobicContact CE1-CB 4.07Å; F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CE1-CD1 4.29Å; F21-S37 PolarHBondContact N-OG 3.03Å; F21-S37 PolarHBondContact O-N 2.89Å; F21-S37 PolarHBondContact O-OG 2.79Å; F21-V66 HydrophobicContact CE1-CG2 3.74Å; F21-H69 HydrophobicContact CZ-CB 3.9Å; F21-S70 VanDerWaalsContact CB-OG 3.28Å; F21-S70 WeakPolarHBondContact CB-OG 3.37Å; F21-S70 WeakPolarHBondContact CG-OG 3.44Å; F21-H73 HydrophobicContact CD2-CB 4.2Å; F21-H73 HydrophobicContact CE2-CB 4.03Å; F21-H73 AromaticContact CE2-CD2 3.99Å; F21-H73 AromaticContact CE2-CG 3.67Å; F21-H73 AromaticContact CE2-ND1 3.72Å
22I98.5Very high91.9Very high46 Ų4661.3 Ų61.324%0.23632%0.324CS..EExtended strand (participates in β ladder)trans-121.5133175.7-61.3168.1000108F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.56Å; F8-I22 WeakPolarHBondContact CA-O 3.45Å; T9-I22 PolarHBondContact N-O 2.82Å; T9-I22 PolarHBondContact O-N 2.86Å; R20-I22 HydrophobicContact CG-CG1 4.42Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å
23A98.8Very high92.1Very high0 Ų060.5 Ų60.50%032%0.318CS..EExtended strand (participates in β ladder)trans-124138.1168.600000109.7F7 F8 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.58Å; F7-A23 WeakPolarHBondContact O-CA 3.2Å; F8-A23 HydrophobicContact CD1-CB 3.47Å; F8-A23 VanDerWaalsContact CD1-CB 3.47Å; F8-A23 HydrophobicContact CE1-CB 3.64Å; F21-A23 HydrophobicContact CE1-CB 4.07Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.39Å; A23-F35 HydrophobicContact CB-CB 4.13Å; A23-F35 PolarHBondContact N-O 3.12Å; A23-F35 PolarHBondContact O-N 2.57Å; A23-V66 HydrophobicContact CB-CG2 3.59Å
24V98.9Very high92.6Very high25 Ų2558.8 Ų58.815%0.15231%0.312CS..EExtended strand (participates in β ladder)trans-136.1142.7174-63.70000110.1Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.28Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.22Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 2.79Å; F7-V24 PolarHBondContact O-N 3.33Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; V24-Y26 HydrophobicContact CB-CE2 4.17Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.16Å
25G98.8Very high93.8Very high0 Ų054.6 Ų54.60%029%0.285CS..EExtended strand (participates in β ladder)trans-118.3139.4177.100000111R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.4Å; G25-Q31 WeakPolarHBondContact O-CA 3.28Å; G25-Q31 WeakPolarHBondContact O-CG 3.26Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 2.96Å; G25-V33 PolarHBondContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.21Å
26Y98.9Very high95.4Very high69 Ų6952 Ų5227%0.27125%0.254SS..EExtended strand (participates in β ladder)trans-125.1139.4178.4-75.5-100.8000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 2.99Å; M4-Y26 WeakPolarHBondContact CG-O 3.36Å; R5-Y26 PolarHBondContact N-O 3.21Å; R5-Y26 PolarHBondContact O-N 3.49Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.32Å; F7-Y26 AromaticContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CD2 3.88Å; F7-Y26 HydrophobicContact CE2-CE2 4.44Å; V24-Y26 HydrophobicContact CB-CE2 4.17Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.41Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.49Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 4.05Å
27V98.8Very high96.8Very high46 Ų4643.4 Ų43.428%0.27923%0.226SC..EExtended strand (participates in β ladder)trans-111.6121.7158.7174.20000106S3 M4 D29 T30 F32 W50S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; V27-D29 PolarHBondContact O-N 2.85Å; V27-T30 PolarHBondContact N-O 2.93Å; V27-T30 WeakPolarHBondContact O-CB 3.36Å; V27-T30 PolarHBondContact O-N 3.16Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; V27-W50 HydrophobicContact CB-CH2 4.43Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.25Å
28D98.5Very high97.6Very high54 Ų5445.5 Ų45.529%0.28923%0.228SC..THydrogen-bonded Turntrans48.4-130.8-164.8-57.4-35.5000110H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.8Å; H2-D28 IonicContact CG-OD1 3.87Å; H2-D28 IonicContact CG-OD2 3.94Å; H2-D28 IonicContact ND1-OD1 2.82Å; H2-D28 IonicContact ND1-OD2 3.56Å; H2-D28 PolarHBondContact ND1-OD2 3.01Å; S3-D28 PolarHBondContact N-OD1 3.4Å; S3-D28 PolarHBondContact O-N 3.41Å; D28-T30 VanDerWaalsContact C-N 3.28Å; D28-T30 PolarHBondContact O-N 3.26Å
29D98.1Very high98Very high161 Ų16141.1 Ų41.186%0.86121%0.212SC*.THydrogen-bonded Turntrans-90.512.7177.9-58.8-51000113.1V27V27-D29 PolarHBondContact O-N 2.85Å
30T98.8Very high98Very high77 Ų7745.5 Ų45.547%0.47225%0.25SC..EExtended strand (participates in β ladder)trans-106.9114.9-176.5-56.20000111.3Y26 V27 D28 F32Y26-T30 WeakPolarHBondContact CA-O 3.41Å; V27-T30 PolarHBondContact N-O 2.93Å; V27-T30 WeakPolarHBondContact O-CB 3.36Å; V27-T30 PolarHBondContact O-N 3.16Å; D28-T30 VanDerWaalsContact C-N 3.28Å; D28-T30 PolarHBondContact O-N 3.26Å; T30-F32 PolarHBondContact O-N 3.37Å
31Q98.8Very high97.9Very high50 Ų5043.6 Ų43.623%0.23425%0.25CS..EExtended strand (participates in β ladder)trans-66.7130.9172.5-168.8-180-6.500110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; G25-Q31 WeakPolarHBondContact O-CA 3.28Å; G25-Q31 WeakPolarHBondContact O-CG 3.26Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.49Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 4.05Å; Q31-V33 PolarHBondContact NE2-O 3.13Å; Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.45Å
32F98.8Very high97.7Very high6 Ų647 Ų473%0.02627%0.267CS..EExtended strand (participates in β ladder)trans-121.9-22.7-179.377.5-81.9000114.5M4 Y6 G25 V27 T30 R47 A48 W50 I51M4-F32 HydrophobicContact SD-CZ 4.42Å; Y6-F32 HydrophobicContact CE1-CZ 4.38Å; Y6-F32 HydrophobicContact CE2-CZ 4.36Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 VanDerWaalsContact OH-CZ 3.31Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.32Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 2.96Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; T30-F32 PolarHBondContact O-N 3.37Å; F32-R47 PolarHBondContact O-N 2.84Å; F32-A48 HydrophobicContact CB-CB 4.12Å; F32-W50 HydrophobicContact CB-CH2 3.26Å; F32-W50 HydrophobicContact CB-CZ2 3.2Å; F32-W50 HydrophobicContact CB-CZ3 4.21Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 HydrophobicContact CD1-CZ2 4.5Å; F32-W50 AromaticContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CZ2 4.36Å; F32-W50 AromaticContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CE2-CH2 4.35Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 AromaticContact CG-CZ2 3.83Å; F32-W50 HydrophobicContact CG-CZ2 3.83Å; F32-W50 HydrophobicContact CG-CZ3 4.27Å; F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 4.07Å; F32-I51 HydrophobicContact CD2-CG1 4.08Å; F32-I51 HydrophobicContact CE2-CD1 4.34Å; F32-I51 VanDerWaalsContact O-CG2 3.27Å; F32-I51 WeakPolarHBondContact O-CG2 3.32Å
33V98.8Very high97.7Very high1 Ų149.4 Ų49.41%0.00627%0.273CS..EExtended strand (participates in β ladder)trans-139154.3176.3-72.80000112.7Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.75Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; G25-V33 PolarHBondContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.21Å; Q31-V33 PolarHBondContact NE2-O 3.13Å; V33-M44 HydrophobicContact CB-CG 4.1Å; V33-M44 HydrophobicContact CB-SD 3.76Å; V33-M44 HydrophobicContact CG1-CG 4.23Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; V33-E45 CarbonylContact C-O 3.54Å; 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 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.95Å
34R98.8Very high97.6Very high74 Ų7449.9 Ų49.928%0.27928%0.275SS..EExtended strand (participates in β ladder)trans-146.1142.2173.7178.6168.9170.1157.6-0.8112A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.39Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.16Å; R34-D36 IonicContact CZ-OD2 2.81Å; R34-D36 IonicContact NH2-OD2 3.89Å; R34-D36 PolarHBondContact NH2-OD2 3.16Å; R34-E45 PolarHBondContact N-O 2.85Å; R34-E45 PolarHBondContact O-N 3.04Å; R34-R47 HydrophobicContact CB-CG 3.8Å
35F98.8Very high97.6Very high2 Ų251 Ų511%0.00928%0.279CS..EExtended strand (participates in β ladder)trans-125.5140.9162.7178.3-88.1000109.1F21 I22 A23 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CD1-CE1 3.9Å; F21-F35 HydrophobicContact CE1-CD1 4.29Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å; A23-F35 HydrophobicContact CB-CB 4.13Å; A23-F35 PolarHBondContact N-O 3.12Å; A23-F35 PolarHBondContact O-N 2.57Å; F35-R43 WeakPolarHBondContact CD2-O 3.36Å; F35-M44 HydrophobicContact CB-CE 4.23Å; F35-M44 HydrophobicContact CB-SD 4Å; F35-V66 HydrophobicContact CB-CG1 4.08Å; F35-V66 HydrophobicContact CB-CG2 3.7Å; F35-V66 HydrophobicContact CD1-CG1 4.37Å; F35-V66 HydrophobicContact CD1-CG2 3.96Å; F35-V66 HydrophobicContact CD2-CG1 3.38Å; F35-V66 HydrophobicContact CD2-CG2 4.31Å; F35-V66 HydrophobicContact CE2-CG1 3.84Å; F35-V66 HydrophobicContact CG-CB 4.4Å; F35-V66 HydrophobicContact CG-CG1 3.69Å; F35-V66 HydrophobicContact CG-CG2 3.73Å; F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.24Å
36D98.3Very high97.6Very high13 Ų1353.5 Ų53.57%0.0729%0.294CS..EExtended strand (participates in β ladder)trans-138.8119174.1-164.7-28.3000109R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.66Å; R20-D36 IonicContact CZ-OD2 3.2Å; R20-D36 IonicContact NE-OD1 2.77Å; R20-D36 PolarHBondContact NE-OD1 3.23Å; R20-D36 VanDerWaalsContact NE-OD1 3.09Å; R20-D36 IonicContact NE-OD2 3.2Å; R20-D36 IonicContact NH2-OD1 3.41Å; R20-D36 PolarHBondContact NH2-OD1 2.7Å; R20-D36 IonicContact NH2-OD2 2.74Å; R20-D36 PolarHBondContact NH2-OD2 2.97Å; R34-D36 IonicContact CZ-OD2 2.81Å; R34-D36 IonicContact NH2-OD2 3.89Å; R34-D36 PolarHBondContact NH2-OD2 3.16Å; D36-D38 PolarHBondContact O-N 3.26Å; D36-D38 PolarHBondContact OD1-N 2.75Å; D36-A39 HydrophobicContact CB-CB 4.13Å; D36-A39 WeakPolarHBondContact O-CB 3.07Å; D36-A39 PolarHBondContact O-N 3.17Å
37S96.6Very high97.6Very high22 Ų2256 Ų5615%0.15430%0.304CS..THydrogen-bonded Turntrans-68.1-12.4-177.971.90000113.5R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.49Å; F21-S37 PolarHBondContact N-OG 3.03Å; F21-S37 PolarHBondContact O-N 2.89Å; F21-S37 PolarHBondContact O-OG 2.79Å; S37-Q42 VanDerWaalsContact C-NE2 3.27Å; S37-Q42 PolarHBondContact O-NE2 2.84Å
38D95.8Very high97.6Very high81 Ų8154 Ų5443%0.43329%0.292SS..THydrogen-bonded Turntrans-91.4-8.9173.4-75-18.1000112.4R13 R20 D36R13-D38 IonicContact CZ-OD1 2.8Å; R13-D38 IonicContact NH2-OD1 3.91Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.82Å; R13-D38 PolarHBondContact NH2-OD2 2.87Å; R20-D38 WeakPolarHBondContact CD-OD2 3.05Å; R20-D38 WeakPolarHBondContact CG-OD2 3.45Å; R20-D38 IonicContact CZ-OD2 2.89Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 PolarHBondContact NE-OD2 3.09Å; D36-D38 PolarHBondContact O-N 3.26Å; D36-D38 PolarHBondContact OD1-N 2.75Å
39A95.9Very high97.6Very high28 Ų2856.5 Ų56.523%0.23131%0.311CS..SBendtrans-77.1142.9178.900000111.7D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.13Å; D36-A39 WeakPolarHBondContact O-CB 3.07Å; D36-A39 PolarHBondContact O-N 3.17Å; A39-S41 PolarHBondContact O-N 3.19Å; A39-Q42 PolarHBondContact O-N 2.72Å; A39-Q42 PolarHBondContact O-NE2 2.86Å
40A94.8Very high97.6Very high109 Ų10954 Ų5490%0.90129%0.29SS*.THydrogen-bonded Turntrans-62.6-28.7-179.900000113.5Q42A40-Q42 VanDerWaalsContact C-N 3.29Å; A40-Q42 PolarHBondContact O-N 2.85Å
41S94Very high97.6Very high51 Ų5150.7 Ų50.736%0.35727%0.269SS..THydrogen-bonded Turntrans-62.6-36.3-179.861.70000112A39 R43 E45A39-S41 PolarHBondContact O-N 3.19Å; S41-R43 WeakPolarHBondContact O-CG 3.44Å; S41-R43 PolarHBondContact O-N 3.49Å; S41-E45 WeakPolarHBondContact CB-OE1 3.47Å; S41-E45 PolarHBondContact OG-OE1 2.88Å
42Q93.9Very high97.5Very high73 Ų7354.2 Ų54.234%0.34129%0.286SS..  trans48.639-172.7-64.6-68-61.200112.2S37 A39 A40 K67S37-Q42 VanDerWaalsContact C-NE2 3.27Å; S37-Q42 PolarHBondContact O-NE2 2.84Å; A39-Q42 PolarHBondContact O-N 2.72Å; A39-Q42 PolarHBondContact O-NE2 2.86Å; A40-Q42 VanDerWaalsContact C-N 3.29Å; A40-Q42 PolarHBondContact O-N 2.85Å; Q42-K67 WeakPolarHBondContact O-CE 3.32Å; Q42-K67 PolarHBondContact O-NZ 3.05Å
43R98Very high97.5Very high96 Ų9661.5 Ų61.536%0.36232%0.319SS..SBendtrans-136.1158.6-175.5-73.1-178.173.1846.9111.5F35 S41 D60 T63F35-R43 WeakPolarHBondContact CD2-O 3.36Å; S41-R43 WeakPolarHBondContact O-CG 3.44Å; S41-R43 PolarHBondContact O-N 3.49Å; R43-D60 IonicContact CZ-OD1 3.6Å; R43-D60 IonicContact NH1-OD1 3.98Å; R43-D60 PolarHBondContact NH1-OD1 2.86Å; R43-D60 IonicContact NH2-OD1 2.67Å; R43-D60 PolarHBondContact NH2-OD1 3.35Å; R43-T63 HydrophobicContact CB-CG2 4.36Å; R43-T63 HydrophobicContact CG-CG2 4.05Å
44M98.6Very high97.5Very high10 Ų1065.2 Ų65.25%0.04934%0.337CS..  trans-70131.7166-171.865.479.400108.4V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.1Å; V33-M44 HydrophobicContact CB-SD 3.76Å; V33-M44 HydrophobicContact CG1-CG 4.23Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; F35-M44 HydrophobicContact CB-CE 4.23Å; F35-M44 HydrophobicContact CB-SD 4Å; M44-W59 HydrophobicContact CB-CE3 4.28Å; M44-W59 HydrophobicContact CB-CZ3 4.49Å; M44-W59 HydrophobicContact CG-CE3 4.26Å; M44-W59 HydrophobicContact CG-CZ3 4.01Å; M44-E62 HydrophobicContact CB-CB 4.12Å; M44-E62 HydrophobicContact CG-CB 4.12Å; M44-T63 PolarHBondContact N-OG1 3.39Å; M44-V66 HydrophobicContact CE-CB 3.8Å; M44-V66 HydrophobicContact CE-CG1 4.05Å; M44-V66 HydrophobicContact CE-CG2 3.85Å
45E98.5Very high97.4Very high49 Ų4963.4 Ų63.423%0.22934%0.341CS..EExtended strand (participates in β ladder)trans-118.4142.1-173.5-63.5175.4164.700111.1V33 R34 S41 R47V33-E45 CarbonylContact C-O 3.54Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.48Å; R34-E45 PolarHBondContact N-O 2.85Å; R34-E45 PolarHBondContact O-N 3.04Å; S41-E45 WeakPolarHBondContact CB-OE1 3.47Å; S41-E45 PolarHBondContact OG-OE1 2.88Å; E45-R47 IonicContact OE2-CZ 3.16Å; E45-R47 IonicContact OE2-NH2 2.81Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å
46P98.5Very high97.4Very high51 Ų5168 Ų6833%0.33137%0.371SS..EExtended strand (participates in β ladder)trans-67.4145.517229-34.2000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.63Å; P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.6Å; P46-W59 HydrophobicContact CB-CZ2 3.86Å; P46-W59 HydrophobicContact CG-CH2 4.2Å; P46-W59 HydrophobicContact CG-CZ2 4.27Å
47R98.6Very high97.4Very high122 Ų12275.8 Ų75.846%0.4641%0.407SS..  trans-130.72.3174.1-62.7-65.1176.3177.1-3.7113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.45Å; F32-R47 PolarHBondContact O-N 2.84Å; R34-R47 HydrophobicContact CB-CG 3.8Å; E45-R47 IonicContact OE2-CZ 3.16Å; E45-R47 IonicContact OE2-NH2 2.81Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å
48A98.4Very high97.5Very high5 Ų577.4 Ų77.44%0.04141%0.41CS..SBendtrans-139.9145.3173.500000110.8F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.12Å; A48-W50 VanDerWaalsContact C-N 3.25Å; A48-W50 HydrophobicContact CB-CD2 4.31Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.24Å; A48-W50 VanDerWaalsContact CB-NE1 3.33Å; A48-W50 PolarHBondContact O-N 2.96Å; A48-I51 WeakPolarHBondContact O-CG2 3.44Å; A48-I51 PolarHBondContact O-N 2.95Å
49P98.4Very high97.6Very high106 Ų10675 Ų7569%0.68840%0.395SS*.G310 helixtrans-59.3-34.6-174.6-26.334.6000114I51 E52P49-I51 VanDerWaalsContact C-N 3.28Å; P49-I51 PolarHBondContact O-N 2.85Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 2.9Å
50W98.3Very high97.7Very high109 Ų10977.1 Ų77.141%0.41340%0.403SS..G310 helixtrans-71.1-19.2-175.954.9-101.9000113.9V27 F32 A48 Q53V27-W50 HydrophobicContact CB-CH2 4.43Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.25Å; F32-W50 HydrophobicContact CB-CH2 3.26Å; F32-W50 HydrophobicContact CB-CZ2 3.2Å; F32-W50 HydrophobicContact CB-CZ3 4.21Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 HydrophobicContact CD1-CZ2 4.5Å; F32-W50 AromaticContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CH2 3.51Å; F32-W50 HydrophobicContact CD2-CZ2 4.36Å; F32-W50 AromaticContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CE2-CH2 4.35Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 AromaticContact CG-CZ2 3.83Å; F32-W50 HydrophobicContact CG-CZ2 3.83Å; F32-W50 HydrophobicContact CG-CZ3 4.27Å; A48-W50 VanDerWaalsContact C-N 3.25Å; A48-W50 HydrophobicContact CB-CD2 4.31Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.24Å; A48-W50 VanDerWaalsContact CB-NE1 3.33Å; A48-W50 PolarHBondContact O-N 2.96Å; W50-Q53 VanDerWaalsContact O-CG 3.28Å; W50-Q53 WeakPolarHBondContact O-CG 3.37Å
51I98.5Very high97.9Very high6 Ų672.9 Ų72.93%0.03137%0.37CS..G310 helixtrans-87.1-17176.1-162.771.1000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 4.07Å; F32-I51 HydrophobicContact CD2-CG1 4.08Å; F32-I51 HydrophobicContact CE2-CD1 4.34Å; F32-I51 VanDerWaalsContact O-CG2 3.27Å; F32-I51 WeakPolarHBondContact O-CG2 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; P46-I51 HydrophobicContact CB-CG2 3.63Å; A48-I51 WeakPolarHBondContact O-CG2 3.44Å; A48-I51 PolarHBondContact O-N 2.95Å; P49-I51 VanDerWaalsContact C-N 3.28Å; P49-I51 PolarHBondContact O-N 2.85Å; I51-Q53 PolarHBondContact O-N 2.81Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.17Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.46Å; I51-E54 PolarHBondContact O-N 3.14Å; I51-E54 VanDerWaalsContact O-N 3.09Å; I51-Y58 HydrophobicContact CD1-CE1 4.1Å; I51-Y58 HydrophobicContact CG1-CE1 4.11Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å
52E97.6Very high98.1Very high125 Ų12571.8 Ų71.858%0.58436%0.359SS*.THydrogen-bonded Turntrans-66.1-19.7-179.7-64.6178.9-150.400113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 2.9Å; E52-E54 PolarHBondContact O-N 3.46Å
53Q98.1Very high98.4Very high158 Ų15868.7 Ų68.774%0.73835%0.345SS*.THydrogen-bonded Turntrans-69.1-16.3174.875.9-172.926.900113.2W50 I51W50-Q53 VanDerWaalsContact O-CG 3.28Å; W50-Q53 WeakPolarHBondContact O-CG 3.37Å; I51-Q53 PolarHBondContact O-N 2.81Å
54E98.5Very high98.4Very high80 Ų8072.9 Ų72.937%0.37436%0.361SS..SBendtrans-67.4138.4179.9-69.4-63.5163.600111.6I51 E52 Y58 W59I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.17Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.46Å; I51-E54 PolarHBondContact O-N 3.14Å; I51-E54 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.46Å; E54-Y58 HydrophobicContact CB-CD1 3.64Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 3.99Å; E54-Y58 HydrophobicContact CG-CD2 4.38Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.05Å; E54-W59 PolarHBondContact O-NE1 2.9Å
55G98.1Very high98.4Very high35 Ų3577.9 Ų77.936%0.36138%0.382SS..  trans-74.3170.8-17600000114.3E57 Y58 W59G55-E57 PolarHBondContact O-N 2.95Å; G55-E57 VanDerWaalsContact O-N 3.14Å; G55-Y58 WeakPolarHBondContact O-CB 3.44Å; G55-Y58 PolarHBondContact O-N 3.21Å; G55-Y58 VanDerWaalsContact O-N 3.12Å; G55-W59 VanDerWaalsContact O-CD1 3.28Å; G55-W59 PolarHBondContact O-N 2.69Å
56P97.9Very high98.4Very high100 Ų10075.8 Ų75.865%0.64937%0.372SS*.Hα-helixtrans-54.7-34.3179.6-26.935.2000114.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.34Å; P56-Y58 PolarHBondContact O-N 3.31Å; P56-W59 PolarHBondContact O-N 2.95Å; P56-D60 WeakPolarHBondContact O-CB 3.31Å; P56-D60 PolarHBondContact O-N 3.16Å
57E98.4Very high98.3Very high176 Ų17677.8 Ų77.882%0.82238%0.376SS*.Hα-helixtrans-61.5-39.6179.4-63.8-172.9176.300112.8G55 G61G55-E57 PolarHBondContact O-N 2.95Å; G55-E57 VanDerWaalsContact O-N 3.14Å; E57-G61 PolarHBondContact O-N 2.99Å
58Y98.5Very high98.3Very high56 Ų5674.7 Ų74.722%0.2238%0.376CS..Hα-helixtrans-61.3-52.5174.1172.9-94.2000110I51 E54 G55 P56 D60 G61 E62I51-Y58 HydrophobicContact CD1-CE1 4.1Å; I51-Y58 HydrophobicContact CG1-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CD1 3.64Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 3.99Å; E54-Y58 HydrophobicContact CG-CD2 4.38Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.05Å; G55-Y58 WeakPolarHBondContact O-CB 3.44Å; G55-Y58 PolarHBondContact O-N 3.21Å; G55-Y58 VanDerWaalsContact O-N 3.12Å; P56-Y58 VanDerWaalsContact C-N 3.34Å; P56-Y58 PolarHBondContact O-N 3.31Å; Y58-D60 PolarHBondContact O-N 3.01Å; Y58-G61 PolarHBondContact O-N 3.26Å; Y58-E62 HydrophobicContact CD1-CG 4.35Å; Y58-E62 HydrophobicContact CD2-CG 4.21Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.81Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CG 3.41Å; Y58-E62 PolarHBondContact O-N 2.93Å
59W98.6Very high98.3Very high30 Ų3076.5 Ų76.511%0.11438%0.384CS..Hα-helixtrans-64.9-39.3-176.8-65.4112.4000113.2V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.28Å; M44-W59 HydrophobicContact CB-CZ3 4.49Å; M44-W59 HydrophobicContact CG-CE3 4.26Å; M44-W59 HydrophobicContact CG-CZ3 4.01Å; P46-W59 HydrophobicContact CB-CH2 3.6Å; P46-W59 HydrophobicContact CB-CZ2 3.86Å; P46-W59 HydrophobicContact CG-CH2 4.2Å; P46-W59 HydrophobicContact CG-CZ2 4.27Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; E54-W59 PolarHBondContact O-NE1 2.9Å; G55-W59 VanDerWaalsContact O-CD1 3.28Å; G55-W59 PolarHBondContact O-N 2.69Å; P56-W59 PolarHBondContact O-N 2.95Å; W59-T63 WeakPolarHBondContact O-CB 3.45Å; W59-T63 PolarHBondContact O-N 3.36Å; W59-T63 PolarHBondContact O-OG1 3.2Å
60D98.5Very high98.2Very high73 Ų7372.6 Ų72.639%0.3936%0.359SS..Hα-helixtrans-67.1-40.4174.4-77.8-23.7000111.6R43 P56 Y58 R64R43-D60 IonicContact CZ-OD1 3.6Å; R43-D60 IonicContact NH1-OD1 3.98Å; R43-D60 PolarHBondContact NH1-OD1 2.86Å; R43-D60 IonicContact NH2-OD1 2.67Å; R43-D60 PolarHBondContact NH2-OD1 3.35Å; P56-D60 WeakPolarHBondContact O-CB 3.31Å; P56-D60 PolarHBondContact O-N 3.16Å; Y58-D60 PolarHBondContact O-N 3.01Å; D60-R64 WeakPolarHBondContact O-CB 3.36Å; D60-R64 PolarHBondContact O-N 2.88Å
61G98.6Very high98.1Very high20 Ų2072 Ų7221%0.20636%0.361CS..Hα-helixtrans-61.8-53.5175.400000112.3E57 Y58 T63 R64 K65E57-G61 PolarHBondContact O-N 2.99Å; Y58-G61 PolarHBondContact O-N 3.26Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 2.66Å; G61-R64 PolarHBondContact O-N 2.79Å; G61-K65 WeakPolarHBondContact O-CG 3.39Å; G61-K65 PolarHBondContact O-N 3.07Å
62E98.6Very high98.1Very high27 Ų2775.4 Ų75.413%0.12638%0.382CS..Hα-helixtrans-64.4-39.1179.1-67.7-49.6113.500111.6M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.12Å; M44-E62 HydrophobicContact CG-CB 4.12Å; Y58-E62 HydrophobicContact CD1-CG 4.35Å; Y58-E62 HydrophobicContact CD2-CG 4.21Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.81Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CG 3.41Å; Y58-E62 PolarHBondContact O-N 2.93Å; E62-R64 PolarHBondContact O-N 2.95Å; E62-K65 PolarHBondContact O-N 3.26Å; E62-K65 IonicContact OE1-NZ 2.7Å; E62-K65 PolarHBondContact OE1-NZ 3.2Å; E62-V66 WeakPolarHBondContact O-CB 3.34Å; E62-V66 VanDerWaalsContact O-CG1 3.32Å; E62-V66 WeakPolarHBondContact O-CG1 3.46Å; E62-V66 PolarHBondContact O-N 3.5Å
63T98.6Very high98Very high8 Ų869.6 Ų69.65%0.04936%0.355CS..Hα-helixtrans-60.3-43.3173.3-65.20000111.8R43 M44 W59 G61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.36Å; R43-T63 HydrophobicContact CG-CG2 4.05Å; M44-T63 PolarHBondContact N-OG1 3.39Å; W59-T63 WeakPolarHBondContact O-CB 3.45Å; W59-T63 PolarHBondContact O-N 3.36Å; W59-T63 PolarHBondContact O-OG1 3.2Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 2.66Å; T63-V66 WeakPolarHBondContact O-CG1 3.44Å; T63-K67 HydrophobicContact CG2-CD 4.26Å; T63-K67 WeakPolarHBondContact O-CB 3.49Å; T63-K67 WeakPolarHBondContact O-CG 3.48Å; T63-K67 PolarHBondContact O-N 2.88Å; T63-K67 VanDerWaalsContact O-N 3.11Å
64R98.6Very high97.8Very high185 Ų18566.4 Ų66.470%0.69834%0.336SS*.Hα-helixtrans-64.9-46.2178.1-173.3-174.9-60.9147.84.1111.2D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.36Å; D60-R64 PolarHBondContact O-N 2.88Å; G61-R64 PolarHBondContact O-N 2.79Å; E62-R64 PolarHBondContact O-N 2.95Å; R64-K67 PolarHBondContact O-N 3.45Å; R64-A68 PolarHBondContact O-N 3.2Å
65K98.3Very high97.7Very high115 Ų11566.1 Ų66.150%0.534%0.339SS..Hα-helixtrans-61.9-45.2179.2-68.7173.5-162165.50111.5G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CG 3.39Å; G61-K65 PolarHBondContact O-N 3.07Å; E62-K65 PolarHBondContact O-N 3.26Å; E62-K65 IonicContact OE1-NZ 2.7Å; E62-K65 PolarHBondContact OE1-NZ 3.2Å; K65-K67 PolarHBondContact O-N 2.81Å; K65-A68 WeakPolarHBondContact O-CB 3.21Å; K65-A68 PolarHBondContact O-N 3.35Å; K65-H69 PolarHBondContact O-N 2.79Å; K65-H69 PolarHBondContact O-ND1 3.19Å
66V98.2Very high97.6Very high4 Ų466.6 Ų66.62%0.02433%0.334CS..Hα-helixtrans-69.5-33.3-177.975.30000112.2F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CG2 3.74Å; A23-V66 HydrophobicContact CB-CG2 3.59Å; F35-V66 HydrophobicContact CB-CG1 4.08Å; F35-V66 HydrophobicContact CB-CG2 3.7Å; F35-V66 HydrophobicContact CD1-CG1 4.37Å; F35-V66 HydrophobicContact CD1-CG2 3.96Å; F35-V66 HydrophobicContact CD2-CG1 3.38Å; F35-V66 HydrophobicContact CD2-CG2 4.31Å; F35-V66 HydrophobicContact CE2-CG1 3.84Å; F35-V66 HydrophobicContact CG-CB 4.4Å; F35-V66 HydrophobicContact CG-CG1 3.69Å; F35-V66 HydrophobicContact CG-CG2 3.73Å; M44-V66 HydrophobicContact CE-CB 3.8Å; M44-V66 HydrophobicContact CE-CG1 4.05Å; M44-V66 HydrophobicContact CE-CG2 3.85Å; E62-V66 WeakPolarHBondContact O-CB 3.34Å; E62-V66 VanDerWaalsContact O-CG1 3.32Å; E62-V66 WeakPolarHBondContact O-CG1 3.46Å; E62-V66 PolarHBondContact O-N 3.5Å; T63-V66 WeakPolarHBondContact O-CG1 3.44Å; V66-H69 WeakPolarHBondContact O-CB 3.33Å; V66-H69 PolarHBondContact O-N 3.06Å; V66-S70 PolarHBondContact O-N 3.49Å
67K97.9Very high97.5Very high94 Ų9462.2 Ų62.241%0.40931%0.305SS..Hα-helixtrans-65.8-40170.8-75.6-177.5178.3178.90112.5F35 Q42 T63 R64 K65 H69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.24Å; Q42-K67 WeakPolarHBondContact O-CE 3.32Å; Q42-K67 PolarHBondContact O-NZ 3.05Å; T63-K67 HydrophobicContact CG2-CD 4.26Å; T63-K67 WeakPolarHBondContact O-CB 3.49Å; T63-K67 WeakPolarHBondContact O-CG 3.48Å; T63-K67 PolarHBondContact O-N 2.88Å; T63-K67 VanDerWaalsContact O-N 3.11Å; R64-K67 PolarHBondContact O-N 3.45Å; K65-K67 PolarHBondContact O-N 2.81Å; K67-H69 VanDerWaalsContact C-N 3.33Å; K67-S70 WeakPolarHBondContact O-CB 3.34Å; K67-S70 PolarHBondContact O-N 2.96Å; K67-Q71 PolarHBondContact O-N 2.89Å
68A98.1Very high97.3Very high56 Ų5655.3 Ų55.346%0.46328%0.281SS..Hα-helixtrans-61.9-43.2172.800000111.2R64 K65 S70 Q71 T72R64-A68 PolarHBondContact O-N 3.2Å; K65-A68 WeakPolarHBondContact O-CB 3.21Å; K65-A68 PolarHBondContact O-N 3.35Å; A68-S70 PolarHBondContact O-N 2.87Å; A68-Q71 PolarHBondContact O-N 2.82Å; A68-T72 PolarHBondContact O-N 2.94Å; A68-T72 PolarHBondContact O-OG1 3.36Å
69H97.6Very high97.1Very high44 Ų4455.1 Ų55.120%0.20429%0.286CS..Hα-helixtrans-59.4-45.3173.7-78.778.2000112F21 K65 V66 K67 Q71 T72 H73 R96F21-H69 HydrophobicContact CZ-CB 3.9Å; K65-H69 PolarHBondContact O-N 2.79Å; K65-H69 PolarHBondContact O-ND1 3.19Å; V66-H69 WeakPolarHBondContact O-CB 3.33Å; V66-H69 PolarHBondContact O-N 3.06Å; K67-H69 VanDerWaalsContact C-N 3.33Å; H69-Q71 VanDerWaalsContact C-N 3.27Å; H69-Q71 PolarHBondContact O-N 2.75Å; H69-T72 PolarHBondContact O-N 2.98Å; H69-H73 PolarHBondContact O-N 2.94Å; H69-H73 PolarHBondContact O-ND1 3.01Å; H69-R96 PolarHBondContact CD2-NH1 3.47Å; H69-R96 PolarHBondContact NE2-NH1 2.79Å; H69-R96 VanDerWaalsContact NE2-NH1 3.13Å
70S97.3Very high97Very high24 Ų2454.2 Ų54.217%0.16828%0.283CS..Hα-helixtrans-55.1-44.1175.5-172.90000111.7F21 V66 K67 A68 H73 R74F21-S70 VanDerWaalsContact CB-OG 3.28Å; F21-S70 WeakPolarHBondContact CB-OG 3.37Å; F21-S70 WeakPolarHBondContact CG-OG 3.44Å; V66-S70 PolarHBondContact O-N 3.49Å; K67-S70 WeakPolarHBondContact O-CB 3.34Å; K67-S70 PolarHBondContact O-N 2.96Å; A68-S70 PolarHBondContact O-N 2.87Å; S70-H73 PolarHBondContact O-N 3.05Å; S70-R74 PolarHBondContact O-N 2.99Å
71Q96.6Very high96.9Very high97 Ų9753.8 Ų53.845%0.45328%0.276SS..Hα-helixtrans-66.9-41.4178.8-17964.6-4.700112.4K67 A68 H69 R74 V75K67-Q71 PolarHBondContact O-N 2.89Å; A68-Q71 PolarHBondContact O-N 2.82Å; H69-Q71 VanDerWaalsContact C-N 3.27Å; H69-Q71 PolarHBondContact O-N 2.75Å; Q71-R74 WeakPolarHBondContact O-CB 3.32Å; Q71-R74 PolarHBondContact O-N 3.25Å; Q71-V75 PolarHBondContact O-N 3.47Å
72T96.6Very high96.7Very high77 Ų7755.4 Ų55.447%0.47229%0.292SS..Hα-helixtrans-59.5-47.8174-58.70000110.9A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 2.94Å; A68-T72 PolarHBondContact O-OG1 3.36Å; H69-T72 PolarHBondContact O-N 2.98Å; T72-R74 VanDerWaalsContact C-N 3.27Å; T72-R74 PolarHBondContact O-N 3.13Å; T72-V75 WeakPolarHBondContact O-CA 3.46Å; T72-V75 WeakPolarHBondContact O-CB 3.41Å; T72-V75 PolarHBondContact O-N 3.21Å; T72-D76 VanDerWaalsContact O-CG 3.27Å; T72-D76 PolarHBondContact O-N 3.28Å
73H95.5Very high96.6Very high3 Ų357.5 Ų57.51%0.01430%0.3CS..Hα-helixtrans-66-29.8-178.8-71.266.5000112.8F21 H69 S70 V75 D76 L77F21-H73 HydrophobicContact CD2-CB 4.2Å; F21-H73 HydrophobicContact CE2-CB 4.03Å; F21-H73 AromaticContact CE2-CD2 3.99Å; F21-H73 AromaticContact CE2-CG 3.67Å; F21-H73 AromaticContact CE2-ND1 3.72Å; H69-H73 PolarHBondContact O-N 2.94Å; H69-H73 PolarHBondContact O-ND1 3.01Å; S70-H73 PolarHBondContact O-N 3.05Å; H73-V75 VanDerWaalsContact C-N 3.34Å; H73-D76 PolarHBondContact O-N 3.41Å; H73-L77 WeakPolarHBondContact O-CG 3.41Å; H73-L77 PolarHBondContact O-N 2.88Å
74R95.4Very high96.5Very high91 Ų9160.3 Ų60.334%0.34331%0.31SS..Hα-helixtrans-62-42.1171.3-174.1-173.272.684.110.6111.5E18 P19 S70 Q71 T72E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; P19-R74 HydrophobicContact CG-CB 4.02Å; P19-R74 HydrophobicContact CG-CG 3.84Å; S70-R74 PolarHBondContact O-N 2.99Å; Q71-R74 WeakPolarHBondContact O-CB 3.32Å; Q71-R74 PolarHBondContact O-N 3.25Å; T72-R74 VanDerWaalsContact C-N 3.27Å; T72-R74 PolarHBondContact O-N 3.13Å
75V95.7Very high96.4Very high73 Ų7358.9 Ų58.944%0.44232%0.316SS..Hα-helixtrans-69.3-40175.5176.30000111Q71 T72 H73 L77 G78 T79Q71-V75 PolarHBondContact O-N 3.47Å; T72-V75 WeakPolarHBondContact O-CA 3.46Å; T72-V75 WeakPolarHBondContact O-CB 3.41Å; T72-V75 PolarHBondContact O-N 3.21Å; H73-V75 VanDerWaalsContact C-N 3.34Å; V75-L77 PolarHBondContact O-N 2.87Å; V75-G78 PolarHBondContact O-N 2.66Å; V75-G78 VanDerWaalsContact O-N 3.16Å; V75-T79 PolarHBondContact O-N 2.83Å; V75-T79 PolarHBondContact O-OG1 2.85Å
76D95.8Very high96.2Very high46 Ų4656.4 Ų56.425%0.24631%0.306CS..Hα-helixtrans-62.3-41.6178.4-64.3-24.6000111.6T72 H73 G78 T79 L80T72-D76 VanDerWaalsContact O-CG 3.27Å; T72-D76 PolarHBondContact O-N 3.28Å; H73-D76 PolarHBondContact O-N 3.41Å; D76-G78 VanDerWaalsContact C-N 3.27Å; D76-G78 PolarHBondContact O-N 3.2Å; D76-T79 PolarHBondContact O-N 2.83Å; D76-T79 VanDerWaalsContact O-N 3.14Å; D76-L80 HydrophobicContact CB-CD1 4.5Å; D76-L80 WeakPolarHBondContact O-CB 3.24Å; D76-L80 VanDerWaalsContact O-CG 3.32Å; D76-L80 WeakPolarHBondContact O-CG 3.49Å; D76-L80 PolarHBondContact O-N 2.86Å
77L95.8Very high95.8Very high8 Ų860 Ų604%0.04233%0.332CS..Hα-helixtrans-55.7-41.3173.7-81.9164.7000112.4S10 P19 H73 V75 R81 H92 V94 Y117S10-L77 VanDerWaalsContact OG-CD1 3.29Å; S10-L77 WeakPolarHBondContact OG-CD1 3.22Å; P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 4Å; H73-L77 WeakPolarHBondContact O-CG 3.41Å; H73-L77 PolarHBondContact O-N 2.88Å; V75-L77 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-CB 3.32Å; L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 2.57Å; L77-H92 HydrophobicContact CD2-CB 4.01Å; L77-V94 HydrophobicContact CD2-CB 4.41Å; L77-V94 HydrophobicContact CD2-CG2 3.67Å; L77-V94 HydrophobicContact CG-CB 4.49Å; L77-V94 HydrophobicContact CG-CG2 3.84Å; L77-Y117 HydrophobicContact CD2-CE2 4.49Å
78G93.8Very high95.2Very high31 Ų3159.7 Ų59.732%0.3233%0.331SS..Hα-helixtrans-69.6-41175.900000112.8V75 D76 G82V75-G78 PolarHBondContact O-N 2.66Å; V75-G78 VanDerWaalsContact O-N 3.16Å; D76-G78 VanDerWaalsContact C-N 3.27Å; D76-G78 PolarHBondContact O-N 3.2Å; G78-G82 PolarHBondContact O-N 2.83Å
79T95.6Very high94.5Very high52 Ų5260.9 Ų60.932%0.31934%0.341SS..Hα-helixtrans-66.1-48.3-179.7-59.80000111.5V75 D76 G82 Y83V75-T79 PolarHBondContact O-N 2.83Å; V75-T79 PolarHBondContact O-OG1 2.85Å; D76-T79 PolarHBondContact O-N 2.83Å; D76-T79 VanDerWaalsContact O-N 3.14Å; T79-G82 WeakPolarHBondContact O-CA 3.15Å; T79-G82 PolarHBondContact O-N 2.88Å; T79-G82 VanDerWaalsContact O-N 3.1Å; T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.3Å; T79-Y83 HydrophobicContact CG2-CE1 3.78Å; T79-Y83 HydrophobicContact CG2-CE2 3.72Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; T79-Y83 WeakPolarHBondContact CG2-OH 3.37Å; T79-Y83 WeakPolarHBondContact O-CD1 3.35Å; T79-Y83 PolarHBondContact O-N 3.27Å
80L96.6Very high94Very high10 Ų1060.1 Ų60.15%0.05235%0.345CS..Hα-helixtrans-63.8-42.7179.6-70.8164.8000111.1D76 G82 Y83 Y84 V94 Y117 Y122D76-L80 HydrophobicContact CB-CD1 4.5Å; D76-L80 WeakPolarHBondContact O-CB 3.24Å; D76-L80 VanDerWaalsContact O-CG 3.32Å; D76-L80 WeakPolarHBondContact O-CG 3.49Å; D76-L80 PolarHBondContact O-N 2.86Å; L80-G82 PolarHBondContact O-N 2.95Å; L80-Y83 PolarHBondContact O-N 3.49Å; L80-Y84 HydrophobicContact CD2-CE2 4.18Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.2Å; L80-Y84 PolarHBondContact O-N 3.29Å; L80-V94 HydrophobicContact CD1-CG2 3.48Å; L80-V94 VanDerWaalsContact CD1-CG2 3.48Å; L80-Y117 HydrophobicContact CB-CD1 4.24Å; L80-Y117 HydrophobicContact CB-CD2 4.05Å; L80-Y117 HydrophobicContact CB-CE1 3.93Å; L80-Y117 HydrophobicContact CB-CE2 3.74Å; L80-Y117 HydrophobicContact CB-CG 4.28Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 4Å; L80-Y117 HydrophobicContact CD1-CG 3.99Å; L80-Y117 HydrophobicContact CG-CD2 4.36Å; L80-Y117 HydrophobicContact CG-CE2 4.49Å; L80-Y122 HydrophobicContact CD2-CD1 4.33Å; L80-Y122 HydrophobicContact CD2-CD2 3.95Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.36Å; L80-Y122 HydrophobicContact CD2-CG 4.4Å
81R94.7Very high93.8Very high65 Ų6562 Ų6225%0.24536%0.359CS..Hα-helixtrans-53.5-41.9172.5-173178.169.6-118.114.1111.7L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.32Å; L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 2.57Å; R81-N85 PolarHBondContact O-N 2.82Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 2.95Å; R81-E88 IonicContact CZ-OE1 2.7Å; R81-E88 IonicContact NH2-OE1 3.84Å; R81-E88 PolarHBondContact NH2-OE1 3.25Å
82G95.1Very high93.7Very high53 Ų5358.2 Ų58.255%0.54634%0.341SS..Hα-helixtrans-65.3-45.1174.800000113.2G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.83Å; T79-G82 WeakPolarHBondContact O-CA 3.15Å; T79-G82 PolarHBondContact O-N 2.88Å; T79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 2.95Å; G82-Y84 VanDerWaalsContact C-N 3.29Å; G82-Y84 PolarHBondContact O-N 3.49Å; G82-N85 PolarHBondContact O-N 3.17Å; G82-N85 VanDerWaalsContact O-N 3.16Å
83Y97.1Very high93.8Very high72 Ų7256.2 Ų56.228%0.28233%0.329SS..Hα-helixtrans-62.7-35.6179.6-68.8-5000113T79 L80 T141 K145T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.3Å; T79-Y83 HydrophobicContact CG2-CE1 3.78Å; T79-Y83 HydrophobicContact CG2-CE2 3.72Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; T79-Y83 WeakPolarHBondContact CG2-OH 3.37Å; T79-Y83 WeakPolarHBondContact O-CD1 3.35Å; T79-Y83 PolarHBondContact O-N 3.27Å; L80-Y83 PolarHBondContact O-N 3.49Å; Y83-T141 HydrophobicContact CE1-CG2 4.38Å; Y83-T141 HydrophobicContact CE2-CG2 4.14Å; Y83-K145 PolarHBondContact OH-NZ 3.16Å
84Y96.6Very high93.9Very high67 Ų6756.1 Ų56.126%0.26333%0.328SS..THydrogen-bonded Turntrans-935.3178-69.2-78.1000113.8L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.18Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.2Å; L80-Y84 PolarHBondContact O-N 3.29Å; G82-Y84 VanDerWaalsContact C-N 3.29Å; G82-Y84 PolarHBondContact O-N 3.49Å; Y84-Q86 PolarHBondContact O-N 2.81Å; Y84-Y117 AromaticContact CD2-CD1 3.65Å; Y84-Y117 HydrophobicContact CD2-CD1 3.65Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CG-CE1 4.3Å; Y84-Y122 HydrophobicContact CE2-CD2 4.25Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 2.94Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.25Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.46Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 3.33Å; Y84-D136 VanDerWaalsContact OH-OD1 3.12Å; Y84-D136 PolarHBondContact OH-OD2 3.47Å; Y84-A138 HydrophobicContact CD1-CB 4.27Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.75Å; Y84-A138 HydrophobicContact CE2-CB 3.96Å
85N95.4Very high94.1Very high155 Ų15555.5 Ų55.583%0.82933%0.329SS*.THydrogen-bonded Turntrans50.943-178.6-166.933.8000113.1R81 G82R81-N85 PolarHBondContact O-N 2.82Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.17Å; G82-N85 VanDerWaalsContact O-N 3.16Å
86Q93.9Very high94.2Very high62 Ų6254.6 Ų54.629%0.2932%0.318SS..  trans-93.2148.8-175.9-72.8168.3-31.500111.8R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 2.95Å; Y84-Q86 PolarHBondContact O-N 2.81Å; Q86-H92 PolarHBondContact OE1-CE1 3.35Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-H92 PolarHBondContact OE1-ND1 2.94Å; Q86-Y117 PolarHBondContact OE1-OH 3.09Å
87S90.2Very high94.4Very high80 Ų8053.6 Ų53.656%0.55931%0.312SS*.  trans-74.9159.2178.580.20000112.8A89S87-A89 PolarHBondContact O-N 3.2Å; S87-A89 PolarHBondContact OG-N 3.18Å
88E84.8Confident94.5Very high87 Ų8756.2 Ų56.241%0.40732%0.322SS..THydrogen-bonded Turntrans-76.4-5.7175.3-58.7-167.3153.200114.4R16 R81 G90R16-E88 IonicContact CZ-OE2 3.37Å; R16-E88 IonicContact NE-OE2 3.8Å; R16-E88 PolarHBondContact NE-OE2 2.87Å; R16-E88 IonicContact NH2-OE1 3.86Å; R16-E88 IonicContact NH2-OE2 3.7Å; R16-E88 PolarHBondContact NH2-OE2 3.34Å; R81-E88 IonicContact CZ-OE1 2.7Å; R81-E88 IonicContact NH2-OE1 3.84Å; R81-E88 PolarHBondContact NH2-OE1 3.25Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A83.6Confident94.7Very high81 Ų8155.4 Ų55.467%0.66931%0.314SS*.THydrogen-bonded Turntrans-75.9-21.8-178.300000112.6S87S87-A89 PolarHBondContact O-N 3.2Å; S87-A89 PolarHBondContact OG-N 3.18Å
90G87.1Confident94.9Very high28 Ų2854.8 Ų54.829%0.28931%0.311SS..SBendtrans-82.8155.1-177.100000114.2E88E88-G90 VanDerWaalsContact C-N 3.31Å
91S93.4Very high95Very high65 Ų6555.7 Ų55.746%0.45532%0.316SS..  trans-90.9130.3163.5-179.10000108.4S12S12-S91 PolarHBondContact O-OG 3.01Å
92H95.9Very high95.2Very high16 Ų1653.9 Ų53.97%0.07431%0.312CS..  trans-124.6152.1-179.8-64.3-74.4000110.4V11 S12 L77 Q86 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.26Å; S12-H92 PolarHBondContact N-O 2.93Å; S12-H92 PolarHBondContact OG-N 2.69Å; S12-H92 PolarHBondContact OG-O 3.47Å; L77-H92 HydrophobicContact CD2-CB 4.01Å; Q86-H92 PolarHBondContact OE1-CE1 3.35Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-H92 PolarHBondContact OE1-ND1 2.94Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 2.87Å; H92-D118 WeakPolarHBondContact CA-OD1 3.2Å; H92-D118 IonicContact CE1-OD2 3.7Å; H92-D118 IonicContact CG-OD1 3.09Å; H92-D118 IonicContact CG-OD2 2.66Å; H92-D118 IonicContact ND1-OD1 3.68Å; H92-D118 IonicContact ND1-OD2 3.18Å; H92-D118 PolarHBondContact ND1-OD2 3.07Å
93T97.9Very high95.3Very high35 Ų3552 Ų5222%0.21529%0.293CS..EExtended strand (participates in β ladder)trans-126.9125.9-177.4-54.20000110.7T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.87Å; S10-T93 CarbonylContact O-C 3.6Å; S10-T93 WeakPolarHBondContact O-CA 3.14Å; V11-T93 HydrophobicContact CG2-CG2 4.09Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; T93-Y117 WeakPolarHBondContact O-CA 3.49Å; T93-Y117 VanDerWaalsContact O-CD2 3.32Å; T93-Y117 WeakPolarHBondContact O-CD2 3.47Å; T93-D118 PolarHBondContact N-OD1 2.99Å; T93-D118 PolarHBondContact O-N 2.89Å
94V98.3Very high95.4Very high1 Ų153.6 Ų53.61%0.00631%0.314CS..EExtended strand (participates in β ladder)trans-105.1127.9166175.50000108.1T9 S10 L77 L80 Y117T9-V94 WeakPolarHBondContact CA-O 3.32Å; S10-V94 PolarHBondContact N-O 2.8Å; S10-V94 PolarHBondContact O-N 3.37Å; L77-V94 HydrophobicContact CD2-CB 4.41Å; L77-V94 HydrophobicContact CD2-CG2 3.67Å; L77-V94 HydrophobicContact CG-CB 4.49Å; L77-V94 HydrophobicContact CG-CG2 3.84Å; L80-V94 HydrophobicContact CD1-CG2 3.48Å; L80-V94 VanDerWaalsContact CD1-CG2 3.48Å; V94-Y117 HydrophobicContact CG2-CD2 3.77Å; V94-Y117 HydrophobicContact CG2-CE2 4.08Å
95Q98.6Very high95.4Very high79 Ų7954.8 Ų54.837%0.36933%0.325SS..EExtended strand (participates in β ladder)trans-118.7140.4173.1-58.2177.3-86.900109.5F8 T9 T93 L115 A116F8-Q95 CarbonylContact O-C 3.6Å; F8-Q95 VanDerWaalsContact O-CA 3.28Å; F8-Q95 WeakPolarHBondContact O-CA 3.14Å; T9-Q95 HydrophobicContact CG2-CG 4.2Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; Q95-L115 CarbonylContact O-C 3.6Å; Q95-L115 VanDerWaalsContact O-CA 3.26Å; Q95-L115 WeakPolarHBondContact O-CA 3.37Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.25Å; Q95-A116 PolarHBondContact O-N 3.06Å
96R98.6Very high95.5Very high54 Ų5455.9 Ų55.920%0.20432%0.318CS..EExtended strand (participates in β ladder)trans-129.2136.6172.2-177178.9-176.5-156.71.2108.9F7 F8 H69 H113 Q114 L115F7-R96 WeakPolarHBondContact CA-O 3.32Å; F8-R96 HydrophobicContact CB-CB 4.23Å; F8-R96 HydrophobicContact CD2-CB 4.17Å; F8-R96 HydrophobicContact CD2-CG 4.35Å; F8-R96 PolarHBondContact N-O 3.41Å; F8-R96 PolarHBondContact O-N 3.5Å; H69-R96 PolarHBondContact CD2-NH1 3.47Å; H69-R96 PolarHBondContact NE2-NH1 2.79Å; H69-R96 VanDerWaalsContact NE2-NH1 3.13Å; R96-H113 PolarHBondContact NE-NE2 3.44Å; R96-H113 VanDerWaalsContact NE-NE2 3.16Å; R96-H113 PolarHBondContact NH2-CD2 3.11Å; R96-H113 PolarHBondContact NH2-NE2 3.32Å; R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 WeakPolarHBondContact CA-O 3.27Å; R96-L115 HydrophobicContact CB-CG 4.36Å; R96-L115 HydrophobicContact CG-CD1 3.97Å; R96-L115 HydrophobicContact CG-CG 4.26Å
97M98.6Very high95.7Very high24 Ų2461.7 Ų61.712%0.11834%0.337CS..EExtended strand (participates in β ladder)trans-125.9132.1167.9-176.9-79.3-80.600108.8Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 4.02Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.26Å; F7-M97 HydrophobicContact CE1-CG 3.5Å; F7-M97 VanDerWaalsContact CE1-CG 3.5Å; F7-M97 HydrophobicContact CG-CG 4.43Å; F7-M97 HydrophobicContact CZ-CG 4.16Å; M97-Y112 HydrophobicContact CE-CD1 4.35Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; M97-H113 CarbonylContact O-C 3.59Å; M97-H113 WeakPolarHBondContact O-CA 3.13Å; M97-Q114 HydrophobicContact CB-CG 3.92Å; M97-Q114 HydrophobicContact CE-CG 3.93Å; M97-Q114 PolarHBondContact N-O 2.88Å; M97-Q114 PolarHBondContact O-N 2.86Å
98Y98.5Very high96.1Very high63 Ų6363.8 Ų63.825%0.24734%0.336CS..EExtended strand (participates in β ladder)trans-138.4160.1165.867.3-108.6000110.7Y6 F8 Y112Y6-Y98 HydrophobicContact CD2-CD2 4.39Å; Y6-Y98 AromaticContact CD2-CE2 3.56Å; Y6-Y98 HydrophobicContact CD2-CE2 3.56Å; Y6-Y98 HydrophobicContact CE2-CE2 4.43Å; Y6-Y98 AromaticContact CG-CE2 3.97Å; Y6-Y98 HydrophobicContact CG-CE2 3.97Å; Y6-Y98 PolarHBondContact N-O 2.74Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å; F8-Y98 HydrophobicContact CD2-CD1 4.37Å; F8-Y98 HydrophobicContact CD2-CE1 4.11Å; F8-Y98 AromaticContact CE2-CD1 3.61Å; F8-Y98 HydrophobicContact CE2-CD1 3.61Å; F8-Y98 AromaticContact CE2-CE1 3.06Å; F8-Y98 HydrophobicContact CE2-CE1 3.06Å; F8-Y98 AromaticContact CE2-CZ 3.65Å; F8-Y98 HydrophobicContact CZ-CD1 4.4Å; F8-Y98 AromaticContact CZ-CE1 3.44Å; F8-Y98 HydrophobicContact CZ-CE1 3.44Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; F8-Y98 AromaticContact CZ-CZ 3.67Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.35Å; Y98-Y112 WeakPolarHBondContact CA-O 3.31Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 2.92Å
99G98.7Very high96.8Very high15 Ų1565 Ų6516%0.15535%0.345CS..EExtended strand (participates in β ladder)trans165.8-166.7176.600000113.1M4 Y112M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.19Å; G99-Y112 PolarHBondContact N-O 2.79Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.96Å
100C98.8Very high97.5Very high38 Ų3866.1 Ų66.126%0.25733%0.332SS..EExtended strand (participates in β ladder)trans-148.7153.8-177.357.30000112.9S3 M4 R5 F108 R110S3-C100 VanDerWaalsContact CA-O 3.3Å; S3-C100 WeakPolarHBondContact CA-O 3.14Å; M4-C100 PolarHBondContact N-O 2.91Å; M4-C100 PolarHBondContact O-N 3.42Å; R5-C100 PolarHBondContact NH1-O 2.95Å; C100-F108 HydrophobicContact CB-CD2 4.49Å; C100-F108 HydrophobicContact CB-CE2 4.29Å; C100-R110 CarbonylContact C-O 3.49Å; C100-R110 WeakPolarHBondContact CA-O 3.32Å
101D98.8Very high98Very high29 Ų2965.3 Ų65.316%0.15532%0.324CS..EExtended strand (participates in β ladder)trans-109.6144.3168.2-61.8-27.7000109.9H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.25Å; S3-D101 WeakPolarHBondContact CB-OD1 3.44Å; R5-D101 IonicContact CZ-OD1 2.7Å; R5-D101 IonicContact NH1-OD1 2.83Å; R5-D101 PolarHBondContact NH1-OD1 3.13Å; R5-D101 VanDerWaalsContact NH2-CG 3.29Å; R5-D101 IonicContact NH2-OD1 2.97Å; R5-D101 PolarHBondContact NH2-OD1 3.34Å; R5-D101 IonicContact NH2-OD2 3.75Å; R5-D101 PolarHBondContact NH2-OD2 3.23Å; D101-L109 HydrophobicContact CB-CB 4.36Å; D101-L109 WeakPolarHBondContact O-CB 3.34Å; D101-L109 PolarHBondContact O-N 3.36Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 3.3Å; D101-R110 PolarHBondContact O-N 2.92Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.5Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 3.43Å
102V98.8Very high98.3Very high28 Ų2864.3 Ų64.317%0.1731%0.31CS..EExtended strand (participates in β ladder)trans-124.1145.1172.4-61.70000111.1S1 H2 W106 R107S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 WeakPolarHBondContact CB-O 3.14Å; H2-V102 HydrophobicContact CB-CG2 3.78Å; H2-V102 PolarHBondContact N-O 3.31Å; H2-V102 PolarHBondContact O-N 3.49Å; V102-W106 HydrophobicContact CG2-CE3 4.2Å; V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.47Å
103G98.5Very high98.4Very high13 Ų1365.1 Ų65.113%0.13431%0.314CS..  trans-64.9176.6175.600000112.9D105 W106 R107G103-D105 PolarHBondContact O-N 2.77Å; G103-W106 PolarHBondContact O-N 3.21Å; G103-R107 PolarHBondContact N-O 3.17Å
104S97.8Very high98.4Very high106 Ų10667 Ų6774%0.74132%0.321SS*.THydrogen-bonded Turntrans-63.4-21.2170.849.70000113W106S104-W106 VanDerWaalsContact C-N 3.27Å
105D97.9Very high98.4Very high92 Ų9267.7 Ų67.749%0.49232%0.324SS..THydrogen-bonded Turntrans-88.19.2173.267.2-18.4000113G103 R107G103-D105 PolarHBondContact O-N 2.77Å; D105-R107 PolarHBondContact O-N 2.79Å; D105-R107 VanDerWaalsContact O-N 3.1Å; D105-R107 PolarHBondContact OD1-N 2.84Å; D105-R107 VanDerWaalsContact OD2-CD 3.22Å; D105-R107 WeakPolarHBondContact OD2-CD 3.47Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; D105-R107 IonicContact OD2-NE 3.82Å
106W97.6Very high98.4Very high177 Ų17764.8 Ų64.867%0.6731%0.313SS*.  trans6014.5-178.4-60.480.7000114.8H2 V102 G103 S104H2-W106 AromaticContact CD2-CH2 3.54Å; H2-W106 AromaticContact CD2-CZ2 3.58Å; H2-W106 AromaticContact NE2-CH2 3.93Å; H2-W106 AromaticContact NE2-CZ2 3.74Å; V102-W106 HydrophobicContact CG2-CE3 4.2Å; G103-W106 PolarHBondContact O-N 3.21Å; S104-W106 VanDerWaalsContact C-N 3.27Å
107R98.5Very high98.4Very high185 Ų18562.7 Ų62.770%0.69831%0.306SS*.  trans-81.2146.4173.3-66.4-170.8179.4171.2-1.6110.5V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.47Å; G103-R107 PolarHBondContact N-O 3.17Å; D105-R107 PolarHBondContact O-N 2.79Å; D105-R107 VanDerWaalsContact O-N 3.1Å; D105-R107 PolarHBondContact OD1-N 2.84Å; D105-R107 VanDerWaalsContact OD2-CD 3.22Å; D105-R107 WeakPolarHBondContact OD2-CD 3.47Å; D105-R107 WeakPolarHBondContact OD2-CG 3.46Å; D105-R107 IonicContact OD2-NE 3.82Å; R107-L109 PolarHBondContact O-N 2.95Å
108F98.5Very high98.4Very high123 Ų12364.5 Ų64.554%0.53932%0.316SS..EExtended strand (participates in β ladder)trans-53.1128.2174.2173.9-97.4000110.6C100 R110 G111 L129C100-F108 HydrophobicContact CB-CD2 4.49Å; C100-F108 HydrophobicContact CB-CE2 4.29Å; F108-R110 VanDerWaalsContact CE2-O 3.24Å; F108-R110 WeakPolarHBondContact CE2-O 3.38Å; F108-G111 VanDerWaalsContact CZ-N 3.31Å; F108-L129 HydrophobicContact CE1-CD1 4Å; F108-L129 HydrophobicContact CZ-CD1 3.6Å
109L98.2Very high98.3Very high114 Ų11464.3 Ų64.360%0.59733%0.333SS*.EExtended strand (participates in β ladder)trans-113.8-47.1179.1-176.263.5000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.36Å; D101-L109 WeakPolarHBondContact O-CB 3.34Å; D101-L109 PolarHBondContact O-N 3.36Å; R107-L109 PolarHBondContact O-N 2.95Å
110R98.4Very high98.3Very high103 Ų10371.3 Ų71.339%0.38936%0.359SS..EExtended strand (participates in β ladder)trans-153.9147.9-176-169.7162.3169.2-1725.2112.2C100 D101 F108 Y112C100-R110 CarbonylContact C-O 3.49Å; C100-R110 WeakPolarHBondContact CA-O 3.32Å; D101-R110 HydrophobicContact CB-CB 4.31Å; D101-R110 PolarHBondContact N-O 3.3Å; D101-R110 PolarHBondContact O-N 2.92Å; F108-R110 VanDerWaalsContact CE2-O 3.24Å; F108-R110 WeakPolarHBondContact CE2-O 3.38Å; R110-Y112 HydrophobicContact CB-CE2 4.11Å; R110-Y112 VanDerWaalsContact CD-OH 3.24Å; R110-Y112 WeakPolarHBondContact CD-OH 3.32Å; R110-Y112 HydrophobicContact CG-CE1 4.2Å; R110-Y112 HydrophobicContact CG-CE2 3.85Å; R110-Y112 PolarHBondContact NE-OH 3.16Å
111G98.6Very high98.3Very high11 Ų1175.4 Ų75.411%0.11338%0.379CS..EExtended strand (participates in β ladder)trans-121.1151.1177.100000110.9F108F108-G111 VanDerWaalsContact CZ-N 3.31Å
112Y98.7Very high98.3Very high44 Ų4474.3 Ų74.317%0.17337%0.372CS..EExtended strand (participates in β ladder)trans-134.6138.3-177.5-55.7-92.9000110R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.43Å; M97-Y112 HydrophobicContact CE-CD1 4.35Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; Y98-Y112 WeakPolarHBondContact CA-O 3.31Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 2.92Å; G99-Y112 PolarHBondContact N-O 2.79Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.96Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.5Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 3.43Å; R110-Y112 HydrophobicContact CB-CE2 4.11Å; R110-Y112 VanDerWaalsContact CD-OH 3.24Å; R110-Y112 WeakPolarHBondContact CD-OH 3.32Å; R110-Y112 HydrophobicContact CG-CE1 4.2Å; R110-Y112 HydrophobicContact CG-CE2 3.85Å; R110-Y112 PolarHBondContact NE-OH 3.16Å
113H98.6Very high98.3Very high33 Ų3373.1 Ų73.115%0.15337%0.365CS..EExtended strand (participates in β ladder)trans-155108166.8-179-62.5000108.7R96 M97 L115 L125 W132 W146R96-H113 PolarHBondContact NE-NE2 3.44Å; R96-H113 VanDerWaalsContact NE-NE2 3.16Å; R96-H113 PolarHBondContact NH2-CD2 3.11Å; R96-H113 PolarHBondContact NH2-NE2 3.32Å; M97-H113 CarbonylContact O-C 3.59Å; M97-H113 WeakPolarHBondContact O-CA 3.13Å; H113-L115 WeakPolarHBondContact CE1-CD1 3.25Å; H113-L125 HydrophobicContact CB-CB 3.91Å; H113-L125 HydrophobicContact CB-CD2 4.11Å; H113-L125 WeakPolarHBondContact O-CB 3.37Å; H113-L125 PolarHBondContact O-N 3.03Å; H113-W132 HydrophobicContact CB-CH2 4.45Å; H113-W132 AromaticContact CE1-CH2 3.77Å; H113-W132 AromaticContact CG-CH2 3.94Å; H113-W132 AromaticContact ND1-CH2 3.46Å; H113-W132 WeakPolarHBondContact ND1-CH2 3.16Å; H113-W132 AromaticContact ND1-CZ3 3.49Å; H113-W132 WeakPolarHBondContact ND1-CZ3 3.3Å; H113-W146 AromaticContact CE1-CH2 3.99Å; H113-W146 AromaticContact CE1-CZ3 3.99Å
114Q98.3Very high98.3Very high76 Ų7674.1 Ų74.136%0.35537%0.372SS..EExtended strand (participates in β ladder)trans-139143.9-175.761.5-170.758.100111.6R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 WeakPolarHBondContact CA-O 3.27Å; M97-Q114 HydrophobicContact CB-CG 3.92Å; M97-Q114 HydrophobicContact CE-CG 3.93Å; M97-Q114 PolarHBondContact N-O 2.88Å; M97-Q114 PolarHBondContact O-N 2.86Å; Q114-I123 WeakPolarHBondContact CA-O 3.12Å; Q114-A124 HydrophobicContact CB-CB 3.94Å
115L98.4Very high98.3Very high15 Ų1571 Ų718%0.07935%0.346CS..EExtended strand (participates in β ladder)trans-119.2143174.6-76.769.5000109.2Q95 R96 H113 Y122 I123 W146Q95-L115 CarbonylContact O-C 3.6Å; Q95-L115 VanDerWaalsContact O-CA 3.26Å; Q95-L115 WeakPolarHBondContact O-CA 3.37Å; R96-L115 HydrophobicContact CB-CG 4.36Å; R96-L115 HydrophobicContact CG-CD1 3.97Å; R96-L115 HydrophobicContact CG-CG 4.26Å; H113-L115 WeakPolarHBondContact CE1-CD1 3.25Å; L115-Y122 HydrophobicContact CB-CD1 4.36Å; L115-Y122 WeakPolarHBondContact O-CB 3.45Å; L115-Y122 PolarHBondContact O-N 2.83Å; L115-I123 HydrophobicContact CB-CG2 4.14Å; L115-I123 HydrophobicContact CD1-CG2 4.41Å; L115-I123 PolarHBondContact N-O 2.83Å; L115-I123 PolarHBondContact O-N 2.78Å; L115-W146 HydrophobicContact CD1-CH2 3.95Å; L115-W146 HydrophobicContact CD1-CZ3 4.48Å; L115-W146 HydrophobicContact CD2-CH2 4.03Å
116A98.7Very high98.4Very high17 Ų1770.8 Ų70.814%0.1434%0.341CS..EExtended strand (participates in β ladder)trans-126.6148.4170.800000109.9Q95 K120Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.25Å; Q95-A116 PolarHBondContact O-N 3.06Å; A116-K120 CarbonylContact C-O 3.46Å; A116-K120 WeakPolarHBondContact CA-O 3.19Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.18Å
117Y98.5Very high98.4Very high11 Ų1168.9 Ų68.94%0.04334%0.34CS..EExtended strand (participates in β ladder)trans-127.8127.4176.9-173.4-124.1000109.9L77 L80 Y84 Q86 H92 T93 V94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.49Å; L80-Y117 HydrophobicContact CB-CD1 4.24Å; L80-Y117 HydrophobicContact CB-CD2 4.05Å; L80-Y117 HydrophobicContact CB-CE1 3.93Å; L80-Y117 HydrophobicContact CB-CE2 3.74Å; L80-Y117 HydrophobicContact CB-CG 4.28Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 4Å; L80-Y117 HydrophobicContact CD1-CG 3.99Å; L80-Y117 HydrophobicContact CG-CD2 4.36Å; L80-Y117 HydrophobicContact CG-CE2 4.49Å; Y84-Y117 AromaticContact CD2-CD1 3.65Å; Y84-Y117 HydrophobicContact CD2-CD1 3.65Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CE2-CE1 3.92Å; Y84-Y117 HydrophobicContact CG-CE1 4.3Å; Q86-Y117 PolarHBondContact OE1-OH 3.09Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 2.87Å; T93-Y117 WeakPolarHBondContact O-CA 3.49Å; T93-Y117 VanDerWaalsContact O-CD2 3.32Å; T93-Y117 WeakPolarHBondContact O-CD2 3.47Å; V94-Y117 HydrophobicContact CG2-CD2 3.77Å; V94-Y117 HydrophobicContact CG2-CE2 4.08Å; Y117-G119 PolarHBondContact O-N 3.06Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.19Å; Y117-K120 PolarHBondContact O-N 3.3Å
118D97.6Very high98.3Very high62 Ų6263.9 Ų63.933%0.33233%0.327SS..THydrogen-bonded Turntrans4940.6-176.2-66.2-20.2000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.2Å; H92-D118 IonicContact CE1-OD2 3.7Å; H92-D118 IonicContact CG-OD1 3.09Å; H92-D118 IonicContact CG-OD2 2.66Å; H92-D118 IonicContact ND1-OD1 3.68Å; H92-D118 IonicContact ND1-OD2 3.18Å; H92-D118 PolarHBondContact ND1-OD2 3.07Å; T93-D118 PolarHBondContact N-OD1 2.99Å; T93-D118 PolarHBondContact O-N 2.89Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.43Å
119G97.3Very high98.3Very high59 Ų5961.4 Ų61.461%0.60832%0.319SS*.THydrogen-bonded Turntrans77.75.3177.700000115.3Y117Y117-G119 PolarHBondContact O-N 3.06Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.3Very high98.3Very high162 Ų16266.6 Ų66.670%0.70433%0.33SS*.EExtended strand (participates in β ladder)trans-110.7146175.8-63180-179.1177.90110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.46Å; A116-K120 WeakPolarHBondContact CA-O 3.19Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.18Å; Y117-K120 PolarHBondContact N-O 3.19Å; Y117-K120 PolarHBondContact O-N 3.3Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.43Å; K120-Y122 PolarHBondContact O-N 3.26Å
121D98.5Very high98.3Very high124 Ų12462.8 Ų62.866%0.66332%0.32SS*.EExtended strand (participates in β ladder)trans-54.5136.5172.9-69.3-24.5000110.3A135D121-A135 HydrophobicContact CB-CB 4.22Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å
122Y98.6Very high98.3Very high6 Ų663.9 Ų63.92%0.02432%0.32CS..EExtended strand (participates in β ladder)trans-113.7-63.6178.3179.9-106.9000110.5L80 Y84 L115 K120 A135 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.33Å; L80-Y122 HydrophobicContact CD2-CD2 3.95Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.36Å; L80-Y122 HydrophobicContact CD2-CG 4.4Å; Y84-Y122 HydrophobicContact CE2-CD2 4.25Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 2.94Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; L115-Y122 HydrophobicContact CB-CD1 4.36Å; L115-Y122 WeakPolarHBondContact O-CB 3.45Å; L115-Y122 PolarHBondContact O-N 2.83Å; K120-Y122 PolarHBondContact O-N 3.26Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.16Å; Y122-A139 HydrophobicContact CD1-CB 4.5Å; Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 HydrophobicContact CE1-CB 4.33Å; Y122-A139 HydrophobicContact CE2-CB 3.61Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.2Å; Y122-T142 HydrophobicContact CE1-CG2 4.15Å; Y122-T142 PolarHBondContact OH-OG1 3.25Å
123I98.6Very high98.3Very high3 Ų365.4 Ų65.42%0.01533%0.334CS..EExtended strand (participates in β ladder)trans-148.6139.8177.7-161.7175000110.7Q114 L115 W132 T133 A134 T142 K143 W146Q114-I123 WeakPolarHBondContact CA-O 3.12Å; L115-I123 HydrophobicContact CB-CG2 4.14Å; L115-I123 HydrophobicContact CD1-CG2 4.41Å; L115-I123 PolarHBondContact N-O 2.83Å; L115-I123 PolarHBondContact O-N 2.78Å; I123-W132 HydrophobicContact CD1-CB 4.08Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.34Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 CarbonylContact C-O 3.51Å; I123-T133 WeakPolarHBondContact CA-O 3.25Å; I123-T133 WeakPolarHBondContact CG1-O 3.45Å; I123-A134 HydrophobicContact CG1-CB 4.4Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; I123-T142 HydrophobicContact CG2-CG2 4.48Å; I123-K143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.32Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.79Å
124A98.7Very high98.3Very high33 Ų3364.6 Ų64.627%0.27333%0.333SS..EExtended strand (participates in β ladder)trans-136.1138.6179.900000111.8Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.94Å; A124-W132 WeakPolarHBondContact O-CA 3.17Å; A124-T133 PolarHBondContact N-O 3.09Å; A124-T133 PolarHBondContact O-N 2.67Å
125L98.8Very high98.3Very high40 Ų4063.9 Ų63.921%0.20934%0.341CS..EExtended strand (participates in β ladder)trans-70.5130.4171.3-173.766.3000108.6H113 L129 W132H113-L125 HydrophobicContact CB-CB 3.91Å; H113-L125 HydrophobicContact CB-CD2 4.11Å; H113-L125 WeakPolarHBondContact O-CB 3.37Å; H113-L125 PolarHBondContact O-N 3.03Å; L125-L129 HydrophobicContact CD2-CB 4.29Å; L125-L129 HydrophobicContact CD2-CD2 3.89Å; L125-L129 HydrophobicContact CG-CD2 4.46Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.98Å; L125-W132 HydrophobicContact CB-CZ3 3.62Å; L125-W132 HydrophobicContact CD1-CD2 4.06Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.83Å; L125-W132 HydrophobicContact CD1-CZ3 4.28Å; L125-W132 HydrophobicContact CG-CH2 4.49Å
126K98.5Very high98.2Very high88 Ų8865.9 Ų65.938%0.38335%0.351SS..  trans-72.5166.4177-63.9-165.2-155.2156.60111.1D128 L129 S131 T133K126-D128 PolarHBondContact O-N 2.89Å; K126-D128 VanDerWaalsContact O-N 3.16Å; K126-L129 WeakPolarHBondContact O-CA 3.46Å; K126-L129 PolarHBondContact O-N 3.45Å; K126-S131 WeakPolarHBondContact CB-O 3.16Å; K126-S131 VanDerWaalsContact CD-OG 3.25Å; K126-S131 WeakPolarHBondContact CD-OG 3.45Å; K126-S131 WeakPolarHBondContact CG-O 3.49Å; K126-S131 PolarHBondContact N-O 3.31Å; K126-S131 PolarHBondContact NZ-OG 2.67Å; K126-T133 WeakPolarHBondContact CE-OG1 3.28Å; K126-T133 WeakPolarHBondContact CG-OG1 3.41Å
127E97.6Very high98.1Very high137 Ų13772.5 Ų72.564%0.6438%0.381SS*.THydrogen-bonded Turntrans-61.4-22.6-179.9-171.1167.9-161.700113.5L129E127-L129 PolarHBondContact O-N 2.82Å
128D97.9Very high98Very high80 Ų8072.8 Ų72.843%0.42839%0.386SS..THydrogen-bonded Turntrans-68.6-10.9172.267.311.4000114K126 R130 S131K126-D128 PolarHBondContact O-N 2.89Å; K126-D128 VanDerWaalsContact O-N 3.16Å; D128-R130 WeakPolarHBondContact O-CG 3.24Å; D128-R130 PolarHBondContact O-N 3.34Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 2.92Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 3.19Å; D128-S131 PolarHBondContact OD2-OG 3.07Å
129L98Very high98Very high72 Ų7269.9 Ų69.938%0.37737%0.37SS..SBendtrans55.521.9-175.1-48.1178.2000114.6F108 L125 K126 E127F108-L129 HydrophobicContact CE1-CD1 4Å; F108-L129 HydrophobicContact CZ-CD1 3.6Å; L125-L129 HydrophobicContact CD2-CB 4.29Å; L125-L129 HydrophobicContact CD2-CD2 3.89Å; L125-L129 HydrophobicContact CG-CD2 4.46Å; K126-L129 WeakPolarHBondContact O-CA 3.46Å; K126-L129 PolarHBondContact O-N 3.45Å; E127-L129 PolarHBondContact O-N 2.82Å
130R97.8Very high98.1Very high222 Ų22269.4 Ų69.484%0.83835%0.352SS*.SBendtrans-132.2-21.5-172.7-69.9174.2-172.6-167.51.8113.2D128D128-R130 WeakPolarHBondContact O-CG 3.24Å; D128-R130 PolarHBondContact O-N 3.34Å; D128-R130 VanDerWaalsContact O-N 3.16Å; D128-R130 PolarHBondContact OD1-N 2.92Å
131S97.8Very high98Very high23 Ų2364.6 Ų64.616%0.16134%0.336CS..  trans-126.9157.8-179.570.40000112.2K126 D128K126-S131 WeakPolarHBondContact CB-O 3.16Å; K126-S131 VanDerWaalsContact CD-OG 3.25Å; K126-S131 WeakPolarHBondContact CD-OG 3.45Å; K126-S131 WeakPolarHBondContact CG-O 3.49Å; K126-S131 PolarHBondContact N-O 3.31Å; K126-S131 PolarHBondContact NZ-OG 2.67Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 3.19Å; D128-S131 PolarHBondContact OD2-OG 3.07Å
132W98.6Very high97.9Very high35 Ų3559.4 Ų59.413%0.13331%0.309CS..EExtended strand (participates in β ladder)trans-113.5144.2-175.9-62.191.9000112H113 I123 A124 L125 K143 W146H113-W132 HydrophobicContact CB-CH2 4.45Å; H113-W132 AromaticContact CE1-CH2 3.77Å; H113-W132 AromaticContact CG-CH2 3.94Å; H113-W132 AromaticContact ND1-CH2 3.46Å; H113-W132 WeakPolarHBondContact ND1-CH2 3.16Å; H113-W132 AromaticContact ND1-CZ3 3.49Å; H113-W132 WeakPolarHBondContact ND1-CZ3 3.3Å; I123-W132 HydrophobicContact CD1-CB 4.08Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.34Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 WeakPolarHBondContact O-CA 3.17Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.98Å; L125-W132 HydrophobicContact CB-CZ3 3.62Å; L125-W132 HydrophobicContact CD1-CD2 4.06Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.83Å; L125-W132 HydrophobicContact CD1-CZ3 4.28Å; L125-W132 HydrophobicContact CG-CH2 4.49Å; W132-K143 HydrophobicContact CB-CD 4.35Å; W132-K143 HydrophobicContact CB-CG 4.08Å; W132-K143 WeakPolarHBondContact O-CE 3.37Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.35Å; W132-W146 AromaticContact CE2-CE3 3.64Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 AromaticContact CH2-CE3 3.56Å; W132-W146 HydrophobicContact CH2-CE3 3.56Å; W132-W146 AromaticContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CH2-CZ3 3.44Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CZ2-CD2 4.49Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.75Å; W132-W146 HydrophobicContact CZ3-CE3 3.75Å; W132-W146 AromaticContact CZ3-CZ3 3.43Å; W132-W146 HydrophobicContact CZ3-CZ3 3.43Å; W132-W146 VanDerWaalsContact CZ3-CZ3 3.43Å
133T98.6Very high97.9Very high76 Ų7661.2 Ų61.247%0.46632%0.317SS..EExtended strand (participates in β ladder)trans-104.9118.6166.5-59.50000108.1I123 A124 K126I123-T133 CarbonylContact C-O 3.51Å; I123-T133 WeakPolarHBondContact CA-O 3.25Å; I123-T133 WeakPolarHBondContact CG1-O 3.45Å; A124-T133 PolarHBondContact N-O 3.09Å; A124-T133 PolarHBondContact O-N 2.67Å; K126-T133 WeakPolarHBondContact CE-OG1 3.28Å; K126-T133 WeakPolarHBondContact CG-OG1 3.41Å
134A98.5Very high97.9Very high16 Ų1666.7 Ų66.713%0.13234%0.342CS..EExtended strand (participates in β ladder)trans-100.9134173.900000109.3I123 A139 K143I123-A134 HydrophobicContact CG1-CB 4.4Å; A134-A139 HydrophobicContact CB-CB 3.66Å; A134-K143 HydrophobicContact CB-CB 4.23Å; A134-K143 HydrophobicContact CB-CD 4.24Å
135A98.1Very high97.8Very high61 Ų6171.2 Ų71.250%0.50436%0.356SS..SBendtrans-77.7-30.6-172.600000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.22Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.16Å
136D97.4Very high97.7Very high57 Ų5774.3 Ų74.331%0.30537%0.365SS..SBendtrans-146.2-176.3-179.265.930.8000112.6Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.25Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.46Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 3.33Å; Y84-D136 VanDerWaalsContact OH-OD1 3.12Å; Y84-D136 PolarHBondContact OH-OD2 3.47Å; D136-A138 PolarHBondContact O-N 2.84Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 3.24Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 2.85Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 2.94Å
137M96.8Very high97.6Very high156 Ų15674.3 Ų74.377%0.76837%0.366SS*.Hα-helixtrans-66.1-33.7-178.1-69.8-57-59.800113.6Q140M137-Q140 WeakPolarHBondContact O-CB 3.42Å; M137-Q140 PolarHBondContact O-N 2.95Å; M137-Q140 HydrophobicContact SD-CG 4.48Å
138A96.8Very high97.5Very high17 Ų1774.4 Ų74.414%0.1439%0.39CS..Hα-helixtrans-66.4-44.1175.900000110Y84 D136 Q140 T141Y84-A138 HydrophobicContact CD1-CB 4.27Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.75Å; Y84-A138 HydrophobicContact CE2-CB 3.96Å; D136-A138 PolarHBondContact O-N 2.84Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 3.24Å; A138-Q140 PolarHBondContact O-N 3.2Å; A138-T141 WeakPolarHBondContact O-CB 3.4Å; A138-T141 PolarHBondContact O-N 3.43Å; A138-T141 VanDerWaalsContact O-N 3.07Å
139A97.8Very high97.4Very high0 Ų074.1 Ų74.10%039%0.389CS..Hα-helixtrans-62.3-26.4176.200000114.2Y122 A134 D136 T141 T142 K143Y122-A139 HydrophobicContact CD1-CB 4.5Å; Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 HydrophobicContact CE1-CB 4.33Å; Y122-A139 HydrophobicContact CE2-CB 3.61Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.2Å; A134-A139 HydrophobicContact CB-CB 3.66Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 2.85Å; A139-T141 PolarHBondContact O-N 3.12Å; A139-T142 PolarHBondContact O-N 3.14Å; A139-T142 VanDerWaalsContact O-N 3.16Å; A139-K143 PolarHBondContact O-N 3.01Å
140Q98Very high97.4Very high50 Ų5074.2 Ų74.223%0.23439%0.389CS..Hα-helixtrans-59.8-33.4173.5-63-58.8-33.400112D136 M137 A138 T142 K143 H144D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 2.94Å; M137-Q140 WeakPolarHBondContact O-CB 3.42Å; M137-Q140 PolarHBondContact O-N 2.95Å; M137-Q140 HydrophobicContact SD-CG 4.48Å; A138-Q140 PolarHBondContact O-N 3.2Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; Q140-T142 PolarHBondContact O-N 2.7Å; Q140-K143 WeakPolarHBondContact O-CB 3.2Å; Q140-K143 PolarHBondContact O-N 2.9Å; Q140-H144 PolarHBondContact O-CD2 3.31Å; Q140-H144 PolarHBondContact O-N 3.21Å
141T96.8Very high97.4Very high60 Ų6066 Ų6637%0.36836%0.364SS..Hα-helixtrans-64.4-42177.4-62.80000111Y83 A138 A139 K145Y83-T141 HydrophobicContact CE1-CG2 4.38Å; Y83-T141 HydrophobicContact CE2-CG2 4.14Å; A138-T141 WeakPolarHBondContact O-CB 3.4Å; A138-T141 PolarHBondContact O-N 3.43Å; A138-T141 VanDerWaalsContact O-N 3.07Å; A139-T141 PolarHBondContact O-N 3.12Å; T141-K145 WeakPolarHBondContact O-CG 3.45Å; T141-K145 PolarHBondContact O-N 3.44Å
142T97.3Very high97.4Very high16 Ų1668.5 Ų68.510%0.09838%0.376CS..Hα-helixtrans-65.4-44.4173.5-65.70000111.2Y122 I123 A139 Q140 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.15Å; Y122-T142 PolarHBondContact OH-OG1 3.25Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; I123-T142 HydrophobicContact CG2-CG2 4.48Å; A139-T142 PolarHBondContact O-N 3.14Å; A139-T142 VanDerWaalsContact O-N 3.16Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; Q140-T142 PolarHBondContact O-N 2.7Å; T142-H144 PolarHBondContact O-N 2.99Å; T142-K145 PolarHBondContact O-N 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.23Å; T142-W146 HydrophobicContact CG2-CG 4.29Å; T142-W146 HydrophobicContact CG2-CH2 4.19Å; T142-W146 HydrophobicContact CG2-CZ2 3.75Å; T142-W146 HydrophobicContact CG2-CZ3 4.4Å; T142-W146 PolarHBondContact O-N 3.16Å
143K98.3Very high97.3Very high44 Ų4470.6 Ų70.619%0.19139%0.391CS..Hα-helixtrans-55-51.6178.2176.4176.4174.8-154.40111.9I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.83Å; W132-K143 HydrophobicContact CB-CD 4.35Å; W132-K143 HydrophobicContact CB-CG 4.08Å; W132-K143 WeakPolarHBondContact O-CE 3.37Å; A134-K143 HydrophobicContact CB-CB 4.23Å; A134-K143 HydrophobicContact CB-CD 4.24Å; A139-K143 PolarHBondContact O-N 3.01Å; Q140-K143 WeakPolarHBondContact O-CB 3.2Å; Q140-K143 PolarHBondContact O-N 2.9Å; K143-K145 VanDerWaalsContact C-N 3.27Å; K143-K145 PolarHBondContact O-N 3.32Å; K143-W146 PolarHBondContact O-N 3.1Å; K143-W146 VanDerWaalsContact O-N 3.07Å; K143-E147 WeakPolarHBondContact CE-OE1 3.36Å; K143-E147 WeakPolarHBondContact CE-OE2 3.22Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 WeakPolarHBondContact CG-OE2 3.49Å; K143-E147 WeakPolarHBondContact O-CG 3.45Å; K143-E147 PolarHBondContact O-N 3.22Å
144H97.9Very high97.2Very high117 Ų11770.3 Ų70.354%0.54239%0.386SS..Hα-helixtrans-61.3-34.9-179.9-65.9-37.7000113.2Q140 T142 W146 A148Q140-H144 PolarHBondContact O-CD2 3.31Å; Q140-H144 PolarHBondContact O-N 3.21Å; T142-H144 PolarHBondContact O-N 2.99Å; H144-W146 VanDerWaalsContact C-N 3.35Å; H144-A148 WeakPolarHBondContact O-CB 3.35Å; H144-A148 PolarHBondContact O-N 2.87Å
145K96.4Very high97.1Very high128 Ų12874.1 Ų74.156%0.55741%0.405SS*.Hα-helixtrans-69.5-31.1175.2-72.2176.3178.5-178.20113.4Y83 T141 T142 K143Y83-K145 PolarHBondContact OH-NZ 3.16Å; T141-K145 WeakPolarHBondContact O-CG 3.45Å; T141-K145 PolarHBondContact O-N 3.44Å; T142-K145 PolarHBondContact O-N 3.28Å; K143-K145 VanDerWaalsContact C-N 3.27Å; K143-K145 PolarHBondContact O-N 3.32Å
146W96.8Very high97Very high106 Ų10675.2 Ų75.240%0.40240%0.397SS..Hα-helixtrans-87-21.1-178.4-70.44.2000113H113 L115 I123 W132 T142 K143 H144H113-W146 AromaticContact CE1-CH2 3.99Å; H113-W146 AromaticContact CE1-CZ3 3.99Å; L115-W146 HydrophobicContact CD1-CH2 3.95Å; L115-W146 HydrophobicContact CD1-CZ3 4.48Å; L115-W146 HydrophobicContact CD2-CH2 4.03Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.32Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.79Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.35Å; W132-W146 AromaticContact CE2-CE3 3.64Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 AromaticContact CH2-CE3 3.56Å; W132-W146 HydrophobicContact CH2-CE3 3.56Å; W132-W146 AromaticContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CH2-CZ3 3.44Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.44Å; W132-W146 HydrophobicContact CZ2-CD2 4.49Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.75Å; W132-W146 HydrophobicContact CZ3-CE3 3.75Å; W132-W146 AromaticContact CZ3-CZ3 3.43Å; W132-W146 HydrophobicContact CZ3-CZ3 3.43Å; W132-W146 VanDerWaalsContact CZ3-CZ3 3.43Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.23Å; T142-W146 HydrophobicContact CG2-CG 4.29Å; T142-W146 HydrophobicContact CG2-CH2 4.19Å; T142-W146 HydrophobicContact CG2-CZ2 3.75Å; T142-W146 HydrophobicContact CG2-CZ3 4.4Å; T142-W146 PolarHBondContact O-N 3.16Å; K143-W146 PolarHBondContact O-N 3.1Å; K143-W146 VanDerWaalsContact O-N 3.07Å; H144-W146 VanDerWaalsContact C-N 3.35Å
147E96.6Very high97Very high87 Ų8776.7 Ų76.741%0.40741%0.405SS..Hα-helixtrans-91.6-15.9176.9-69.6178.1159.600113.7K143K143-E147 WeakPolarHBondContact CE-OE1 3.36Å; K143-E147 WeakPolarHBondContact CE-OE2 3.22Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 WeakPolarHBondContact CG-OE2 3.49Å; K143-E147 WeakPolarHBondContact O-CG 3.45Å; K143-E147 PolarHBondContact O-N 3.22Å
148A94.6Very high97Very high139 Ų13969.5 Ų69.5100%1.14937%0.372SS*.  trans-77017600000112H144H144-A148 WeakPolarHBondContact O-CB 3.35Å; H144-A148 PolarHBondContact O-N 2.87Å

Retrieved 148 of 148 residues in 693.7 ms (Link to these results)

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