A0A060VCW9_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCW9, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 340 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
1S94.4Very high98.2Very high106 Ų10637.5 Ų37.574%0.74121%0.208SC*.  0161.7040.60000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.23Å; S1-V102 WeakPolarHBondContact CB-O 3.49Å
2H97.9Very high98.2Very high40 Ų4035.7 Ų35.719%0.18520%0.2CC..EExtended strand (participates in β ladder)trans-135.6159.3179.8-64.9-76.5000110.6D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 2.77Å; H2-D28 IonicContact CG-OD2 3.38Å; H2-D28 IonicContact ND1-OD1 3.67Å; H2-D28 IonicContact ND1-OD2 3.1Å; H2-D28 PolarHBondContact ND1-OD2 3.33Å; H2-D101 CarbonylContact O-C 3.46Å; H2-D101 WeakPolarHBondContact O-CA 3.5Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.92Å; H2-V102 PolarHBondContact O-N 3.42Å; H2-L167 HydrophobicContact CB-CD1 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å
3S98.3Very high98.1Very high23 Ų2338.7 Ų38.716%0.16121%0.206CC..EExtended strand (participates in β ladder)trans-136.1148.7-179.964.40000111.2V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.2Å; S3-D28 PolarHBondContact N-OD1 3Å; S3-D28 PolarHBondContact O-N 2.88Å; S3-D28 PolarHBondContact OG-OD1 3.41Å; S3-C100 WeakPolarHBondContact CA-O 3.36Å; S3-D101 WeakPolarHBondContact CB-OD1 3.4Å
4M98.8Very high97.7Very high1 Ų139.9 Ų39.91%0.00522%0.217CC..EExtended strand (participates in β ladder)trans-121.3124.6165.9-174.7169.962.200108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.11Å; M4-Y6 HydrophobicContact CG-CE2 4.1Å; M4-Y6 HydrophobicContact SD-CE2 4.01Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.24Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact CG-CZ 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.21Å; M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.33Å; M4-C100 PolarHBondContact N-O 2.84Å; M4-C100 PolarHBondContact O-N 3.32Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.16Å; M4-C163 WeakPolarHBondContact CE-SG 3.32Å; M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.49Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.01Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å
5R98.7Very high97.3Very high49 Ų4943.2 Ų43.219%0.18526%0.264CS..EExtended strand (participates in β ladder)trans-131133.2-177.3-57.3-63.2178.4763.8110.6F7 G25 Y26 D101R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.25Å; R5-Y26 PolarHBondContact N-O 3.02Å; R5-Y26 PolarHBondContact O-N 2.99Å; R5-D101 IonicContact CZ-OD1 3.52Å; R5-D101 IonicContact NE-OD1 2.69Å; R5-D101 PolarHBondContact NE-OD1 2.99Å; R5-D101 VanDerWaalsContact NH2-CG 3.31Å; R5-D101 IonicContact NH2-OD1 3.54Å; R5-D101 PolarHBondContact NH2-OD1 3.5Å; R5-D101 IonicContact NH2-OD2 3.28Å; R5-D101 PolarHBondContact NH2-OD2 2.92Å
6Y98.8Very high97.1Very high13 Ų1354.1 Ų54.15%0.05130%0.299CS..EExtended strand (participates in β ladder)trans-110.9136.9168.8-68.9-85.9000109.4M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.11Å; M4-Y6 HydrophobicContact CG-CE2 4.1Å; M4-Y6 HydrophobicContact SD-CE2 4.01Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; Y6-F32 AromaticContact CE1-CZ 3.88Å; Y6-F32 HydrophobicContact CE1-CZ 3.88Å; Y6-F32 AromaticContact CZ-CZ 3.71Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.39Å; Y6-V33 HydrophobicContact CE1-CG2 3.95Å; Y6-M97 WeakPolarHBondContact O-CA 3.32Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.47Å; Y6-Y98 HydrophobicContact CD2-CE1 4.5Å; Y6-Y98 AromaticContact CD2-CE2 3.74Å; Y6-Y98 HydrophobicContact CD2-CE2 3.74Å; Y6-Y98 AromaticContact CD2-CZ 3.76Å; Y6-Y98 HydrophobicContact CG-CE1 4.18Å; Y6-Y98 HydrophobicContact CG-CE2 4.22Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 2.83Å
7F98.8Very high96.8Very high84 Ų8454.5 Ų54.537%0.36832%0.318SS..EExtended strand (participates in β ladder)trans-122.1131.6176-55.7-96.5000108.7R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; F7-A23 CarbonylContact O-C 3.54Å; F7-A23 VanDerWaalsContact O-CA 3.3Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 2.61Å; F7-V24 PolarHBondContact O-N 2.92Å; F7-Y26 HydrophobicContact CD2-CD2 4.18Å; F7-Y26 HydrophobicContact CE2-CD2 4.19Å; F7-M96 CarbonylContact C-O 3.58Å; F7-M96 WeakPolarHBondContact CA-O 3.34Å; F7-M97 HydrophobicContact CD1-CB 3.88Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.02Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.97Å
8T98.8Very high96.7Very high7 Ų757.1 Ų57.14%0.04333%0.327CS..EExtended strand (participates in β ladder)trans-123.8144.1171.872.10000110.4F21 I22 A23 Q95 M96T8-F21 HydrophobicContact CG2-CE2 4.44Å; T8-F21 HydrophobicContact CG2-CZ 3.74Å; T8-I22 CarbonylContact C-O 3.59Å; T8-I22 VanDerWaalsContact CA-O 3.26Å; T8-I22 WeakPolarHBondContact CA-O 3.35Å; T8-A23 HydrophobicContact CG2-CB 3.75Å; T8-Q95 WeakPolarHBondContact O-CA 3.43Å; T8-M96 HydrophobicContact CG2-CE 3.54Å; T8-M96 PolarHBondContact N-O 2.86Å; T8-M96 PolarHBondContact O-N 2.88Å; T8-M96 WeakPolarHBondContact OG1-CB 2.88Å; T8-M96 VanDerWaalsContact OG1-CE 3.23Å; T8-M96 WeakPolarHBondContact OG1-CE 3.35Å
9T98.9Very high96.7Very high46 Ų4655.3 Ų55.328%0.28232%0.318SS..EExtended strand (participates in β ladder)trans-135.3123.7178.1-56.20000108.9V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4Å; T9-F21 WeakPolarHBondContact O-CA 3.36Å; T9-I22 PolarHBondContact N-O 3.01Å; T9-I22 PolarHBondContact O-N 2.83Å; T9-T93 HydrophobicContact CG2-CG2 3.9Å; T9-I94 WeakPolarHBondContact CA-O 3.47Å; T9-Q95 HydrophobicContact CG2-CG 4.03Å
10S98.7Very high96.8Very high2 Ų255.8 Ų55.81%0.01431%0.314CS..EExtended strand (participates in β ladder)trans-119.9117.4179.8-68.10000109.8R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; S10-F21 WeakPolarHBondContact OG-CD2 3.06Å; S10-D73 WeakPolarHBondContact OG-CB 3.39Å; S10-D73 PolarHBondContact OG-OD2 2.9Å; S10-T93 CarbonylContact O-C 3.56Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.24Å; S10-I94 PolarHBondContact N-O 3.39Å; S10-I94 PolarHBondContact O-N 3.11Å
11V98.6Very high96.9Very high41 Ų4153.2 Ų53.225%0.24830%0.299CS..EExtended strand (participates in β ladder)trans-117.2114.7-176.1-173.60000109.4T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4Å; V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.38Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; V11-R20 PolarHBondContact N-O 3.23Å; V11-R20 PolarHBondContact O-N 2.86Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å
12S97.9Very high97.1Very high16 Ų1650.5 Ų50.511%0.11228%0.276CS..  trans-69.2145.7174.576.60000111S91 H92S12-S91 WeakPolarHBondContact O-CB 3.32Å; S12-S91 PolarHBondContact O-OG 3.25Å; S12-H92 PolarHBondContact N-O 2.9Å; S12-H92 PolarHBondContact OG-N 2.75Å; S12-H92 PolarHBondContact OG-O 2.88Å
13R96.3Very high97.1Very high75 Ų7548.9 Ų48.928%0.28327%0.269SS..  trans-136.871.9-175.2-60.9171.8173.7-173.6-9.7111G15 R16 D38R13-G15 PolarHBondContact O-N 3.19Å; R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 3.48Å; R13-D38 IonicContact CZ-OD2 3.74Å; R13-D38 IonicContact NH1-OD1 3.73Å; R13-D38 IonicContact NH1-OD2 2.81Å; R13-D38 PolarHBondContact NH1-OD2 3.22Å; R13-D38 IonicContact NH2-OD2 3.86Å
14P93.1Very high97.1Very high56 Ų5649.2 Ų49.236%0.36427%0.271SS..THydrogen-bonded Turntrans-49.7128.6-177.4-26.534.2000112.2R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.81Å; P14-E88 WeakPolarHBondContact CB-O 3.36Å; P14-E88 VanDerWaalsContact CG-O 3.25Å; P14-E88 WeakPolarHBondContact CG-O 3.14Å; P14-G90 WeakPolarHBondContact CG-O 3.39Å
15G91.8Very high97.1Very high89 Ų8949.2 Ų49.292%0.91827%0.271SS*.THydrogen-bonded Turntrans74.23.9-178.700000116R13R13-G15 PolarHBondContact O-N 3.19Å
16R93.4Very high97.1Very high218 Ų21850.3 Ų50.382%0.82328%0.275SS*.SBendtrans-126.425.2-179.9-57.8-175.9-179.3178.50.6113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.1Å; R13-R16 PolarHBondContact O-N 3.48Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.81Å
17G92.2Very high97.1Very high61 Ų6149.7 Ų49.763%0.62927%0.273SS*.SBendtrans95.5-156.5178.700000113.5
18E94.4Very high97Very high100 Ų10047.2 Ų47.247%0.46726%0.263SS..SBendtrans-70.6157-178.3-64.5-59.1163.700112.5R20 R74E18-R20 PolarHBondContact O-N 3.03Å; E18-R74 IonicContact OE1-CZ 2.84Å; E18-R74 IonicContact OE1-NE 3.96Å; E18-R74 IonicContact OE1-NH1 3.54Å; E18-R74 PolarHBondContact OE1-NH1 3.48Å; E18-R74 IonicContact OE1-NH2 3.69Å; E18-R74 PolarHBondContact OE1-NH2 3.01Å; E18-R74 WeakPolarHBondContact OE2-CD 3.31Å; E18-R74 IonicContact OE2-CZ 3.73Å; E18-R74 IonicContact OE2-NE 3.57Å; E18-R74 PolarHBondContact OE2-NE 2.72Å; E18-R74 IonicContact OE2-NH1 3.88Å; E18-R74 PolarHBondContact OE2-NH1 2.85Å; E18-R74 VanDerWaalsContact OE2-NH1 3.13Å; E18-R74 IonicContact OE2-NH2 2.84Å; E18-R74 PolarHBondContact OE2-NH2 3.38Å
19P97.3Very high96.9Very high24 Ų2449.9 Ų49.916%0.15628%0.278CS..PPolyproline II helixtrans-54.6134.6169.7-23.934.4000111.1V11 R74 L77V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.38Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.2Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.67Å
20R98.3Very high96.8Very high65 Ų6548.8 Ų48.825%0.24527%0.271CS..EExtended strand (participates in β ladder)trans-77.2132.5170.9179.6-177.8-171.3172.3-17.6109.1S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; V11-R20 PolarHBondContact N-O 3.23Å; V11-R20 PolarHBondContact O-N 2.86Å; E18-R20 PolarHBondContact O-N 3.03Å; R20-I22 HydrophobicContact CG-CG1 4.21Å; R20-D36 IonicContact CZ-OD1 3.13Å; R20-D36 IonicContact CZ-OD2 2.78Å; R20-D36 IonicContact NE-OD1 2.99Å; R20-D36 PolarHBondContact NE-OD1 3.26Å; R20-D36 IonicContact NE-OD2 3.03Å; R20-D36 IonicContact NH2-OD1 3.99Å; R20-D36 PolarHBondContact NH2-OD1 2.67Å; R20-D36 IonicContact NH2-OD2 2.66Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R20-S37 WeakPolarHBondContact CA-OG 3.38Å; R20-D38 WeakPolarHBondContact CD-OD2 3.39Å; R20-D38 IonicContact CZ-OD2 3.65Å; R20-D38 IonicContact NE-OD2 3.34Å; R20-D38 PolarHBondContact NE-OD2 2.86Å; R20-D38 IonicContact NH1-OD2 3.86Å; R20-D38 PolarHBondContact NH1-OD2 3.12Å
21F98.7Very high96.8Very high1 Ų151.1 Ų51.10%0.00428%0.281CS..EExtended strand (participates in β ladder)trans-114.8127.1176.7-179.2-79.7000109.5T8 T9 S10 A23 F35 S37 V66 Q69 S70 D73T8-F21 HydrophobicContact CG2-CE2 4.44Å; T8-F21 HydrophobicContact CG2-CZ 3.74Å; T9-F21 WeakPolarHBondContact O-CA 3.36Å; S10-F21 WeakPolarHBondContact OG-CD2 3.06Å; F21-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CZ-CB 4.2Å; F21-F35 AromaticContact CD1-CD1 3.74Å; F21-F35 HydrophobicContact CD1-CD1 3.74Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.09Å; F21-S37 PolarHBondContact N-OG 2.98Å; F21-S37 PolarHBondContact O-N 3.27Å; F21-S37 PolarHBondContact O-OG 3.11Å; F21-V66 HydrophobicContact CD1-CG2 4.29Å; F21-V66 HydrophobicContact CE1-CG2 3.36Å; F21-V66 HydrophobicContact CZ-CG2 4.01Å; F21-Q69 HydrophobicContact CE2-CB 4.36Å; F21-Q69 HydrophobicContact CE2-CG 3.92Å; F21-Q69 HydrophobicContact CZ-CB 4.16Å; F21-Q69 HydrophobicContact CZ-CG 3.93Å; F21-S70 WeakPolarHBondContact CB-OG 3.28Å; F21-S70 VanDerWaalsContact CD2-CA 3.41Å; F21-D73 HydrophobicContact CD2-CB 4.31Å; F21-D73 HydrophobicContact CE2-CB 4.43Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.4Å
22I98.8Very high96.8Very high49 Ų4949.1 Ų49.125%0.25127%0.269SS..EExtended strand (participates in β ladder)trans-122.5135173-58.6174.6000107.6T8 T9 R20 V24 F35T8-I22 CarbonylContact C-O 3.59Å; T8-I22 VanDerWaalsContact CA-O 3.26Å; T8-I22 WeakPolarHBondContact CA-O 3.35Å; T9-I22 PolarHBondContact N-O 3.01Å; T9-I22 PolarHBondContact O-N 2.83Å; R20-I22 HydrophobicContact CG-CG1 4.21Å; I22-V24 HydrophobicContact CG2-CG1 4.39Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å
23A98.8Very high96.8Very high6 Ų648.4 Ų48.45%0.0526%0.264CS..EExtended strand (participates in β ladder)trans-126.5142.8167.800000110.6F7 T8 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.54Å; F7-A23 VanDerWaalsContact O-CA 3.3Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; T8-A23 HydrophobicContact CG2-CB 3.75Å; F21-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CZ-CB 4.2Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; A23-F35 HydrophobicContact CB-CB 4.3Å; A23-F35 PolarHBondContact N-O 3.34Å; A23-F35 PolarHBondContact O-N 3Å; A23-V66 HydrophobicContact CB-CG2 3.66Å
24V98.9Very high96.9Very high31 Ų3149 Ų4919%0.18827%0.267CS..EExtended strand (participates in β ladder)trans-136.2144.1174.3-62.70000109.8Y6 F7 I22 Y26 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.39Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 2.61Å; F7-V24 PolarHBondContact O-N 2.92Å; I22-V24 HydrophobicContact CG2-CG1 4.39Å; V24-Y26 HydrophobicContact CB-CE2 4.05Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.22Å
25G98.7Very high97.2Very high0 Ų046.6 Ų46.60%025%0.25CS..EExtended strand (participates in β ladder)trans-120.4138175.600000110.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.25Å; G25-Q31 WeakPolarHBondContact O-CA 3.35Å; G25-F32 WeakPolarHBondContact O-CD1 3.32Å; G25-F32 PolarHBondContact O-N 2.9Å; G25-V33 PolarHBondContact N-O 2.88Å; G25-V33 VanDerWaalsContact N-O 3.07Å
26Y98.7Very high97.5Very high72 Ų7243.1 Ų43.128%0.28221%0.211SC..EExtended strand (participates in β ladder)trans-125.1140.9178-75.5-103000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.24Å; R5-Y26 PolarHBondContact N-O 3.02Å; R5-Y26 PolarHBondContact O-N 2.99Å; F7-Y26 HydrophobicContact CD2-CD2 4.18Å; F7-Y26 HydrophobicContact CE2-CD2 4.19Å; V24-Y26 HydrophobicContact CB-CE2 4.05Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.02Å; Y26-Q31 VanDerWaalsContact CD1-N 3.3Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.53Å; Y26-Q31 HydrophobicContact CE1-CG 4.26Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.88Å; Y26-Q31 HydrophobicContact CG-CB 4.48Å
27V98.6Very high97.7Very high0 Ų033.6 Ų33.60%018%0.177CC..EExtended strand (participates in β ladder)trans-107.9119.1156.3176.70000105.8S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.2Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; V27-D29 PolarHBondContact O-N 2.79Å; V27-T30 PolarHBondContact N-O 3.44Å; V27-T30 PolarHBondContact O-N 2.87Å; V27-F32 HydrophobicContact CG2-CD1 4.02Å; V27-F32 HydrophobicContact CG2-CE1 4.02Å; V27-W50 HydrophobicContact CG2-CH2 3.97Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 3.98Å; V27-Y170 HydrophobicContact CG2-CG 4.49Å; V27-L171 HydrophobicContact CG1-CD2 4Å; V27-L178 HydrophobicContact CB-CD1 4.22Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CG 4.48Å
28D97.1Very high98Very high32 Ų3234.7 Ų34.717%0.17117%0.169CC..THydrogen-bonded Turntrans47.6-123.8-167.2-55-42.6000110.8H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 2.77Å; H2-D28 IonicContact CG-OD2 3.38Å; H2-D28 IonicContact ND1-OD1 3.67Å; H2-D28 IonicContact ND1-OD2 3.1Å; H2-D28 PolarHBondContact ND1-OD2 3.33Å; S3-D28 PolarHBondContact N-OD1 3Å; S3-D28 PolarHBondContact O-N 2.88Å; S3-D28 PolarHBondContact OG-OD1 3.41Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D96.2Very high98.1Very high64 Ų6431.4 Ų31.434%0.34216%0.159SC..THydrogen-bonded Turntrans-91.610.7-179.7-60.4-52.1000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.79Å; D29-Y208 HydrophobicContact CB-CE2 4.2Å; D29-P209 WeakPolarHBondContact OD2-CB 3.33Å; D29-A210 HydrophobicContact CB-CB 4.3Å; D29-A210 VanDerWaalsContact OD2-CB 3.32Å; D29-A210 WeakPolarHBondContact OD2-CB 3.24Å; D29-A210 PolarHBondContact OD2-N 2.81Å; D29-F240 HydrophobicContact CB-CE2 3.78Å; D29-F240 HydrophobicContact CB-CZ 3.66Å
30T97.3Very high98.1Very high22 Ų2235.7 Ų35.714%0.13520%0.196CC..EExtended strand (participates in β ladder)trans-111.1114.1-175.2-58.80000112.3Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 3.44Å; V27-T30 PolarHBondContact O-N 2.87Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 2.86Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.3Å; T30-Y208 PolarHBondContact OG1-OH 3.3Å; T30-Y208 VanDerWaalsContact OG1-OH 3.06Å
31Q97.9Very high97.9Very high51 Ų5135.1 Ų35.124%0.23820%0.202CC..EExtended strand (participates in β ladder)trans-68131.1174-166.6178.55.200110.4G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.35Å; Y26-Q31 HydrophobicContact CD1-CB 4.02Å; Y26-Q31 VanDerWaalsContact CD1-N 3.3Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.53Å; Y26-Q31 HydrophobicContact CE1-CG 4.26Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.88Å; Y26-Q31 HydrophobicContact CG-CB 4.48Å; Q31-V33 PolarHBondContact NE2-O 2.75Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.36Å
32F98.4Very high97.7Very high0 Ų039.3 Ų39.30%022%0.222CC..EExtended strand (participates in β ladder)trans-121.8-23.1-179.873.8-83.1000114.4M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact CG-CZ 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.21Å; Y6-F32 AromaticContact CE1-CZ 3.88Å; Y6-F32 HydrophobicContact CE1-CZ 3.88Å; Y6-F32 AromaticContact CZ-CZ 3.71Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.39Å; G25-F32 WeakPolarHBondContact O-CD1 3.32Å; G25-F32 PolarHBondContact O-N 2.9Å; V27-F32 HydrophobicContact CG2-CD1 4.02Å; V27-F32 HydrophobicContact CG2-CE1 4.02Å; T30-F32 PolarHBondContact O-N 2.86Å; F32-R47 PolarHBondContact O-N 3.38Å; F32-A48 HydrophobicContact CB-CB 4.16Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.09Å; F32-W50 AromaticContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CH2 3.45Å; F32-W50 VanDerWaalsContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CZ2 4.11Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.19Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.18Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.99Å; F32-Y170 HydrophobicContact CZ-CD2 4.24Å; F32-Y170 AromaticContact CZ-CE2 3.78Å; F32-Y170 HydrophobicContact CZ-CE2 3.78Å
33V98.6Very high97.7Very high1 Ų144.3 Ų44.31%0.00624%0.238CC..EExtended strand (participates in β ladder)trans-139.4154.8175.1-70.50000112.9Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.95Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; G25-V33 PolarHBondContact N-O 2.88Å; G25-V33 VanDerWaalsContact N-O 3.07Å; Q31-V33 PolarHBondContact NE2-O 2.75Å; V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.05Å; V33-E45 WeakPolarHBondContact CA-O 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.6Very high97.7Very high88 Ų8844.8 Ų44.833%0.33224%0.239SC..EExtended strand (participates in β ladder)trans-145.4143.1172.5178.4171.9168.1174.4-2.1111.3A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.22Å; R34-D36 IonicContact NH2-OD2 3.01Å; R34-D36 PolarHBondContact NH2-OD2 2.8Å; R34-D36 VanDerWaalsContact NH2-OD2 3.1Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; R34-E45 PolarHBondContact N-O 3.23Å; R34-E45 PolarHBondContact O-N 3.17Å; R34-R47 HydrophobicContact CB-CG 3.85Å
35F98.8Very high97.7Very high5 Ų546.1 Ų46.12%0.02224%0.243CC..EExtended strand (participates in β ladder)trans-127.8144.4165.2177.2-85.7000109.7F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.74Å; F21-F35 HydrophobicContact CD1-CD1 3.74Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.09Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å; A23-F35 HydrophobicContact CB-CB 4.3Å; A23-F35 PolarHBondContact N-O 3.34Å; A23-F35 PolarHBondContact O-N 3Å; F35-Q42 VanDerWaalsContact CE2-C 3.48Å; F35-Q42 HydrophobicContact CE2-CB 4.46Å; F35-Q42 WeakPolarHBondContact CE2-O 3.41Å; F35-Q42 HydrophobicContact CZ-CB 4.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.33Å; F35-M44 HydrophobicContact CB-CE 4.12Å; F35-M44 HydrophobicContact CB-SD 3.96Å; F35-V66 HydrophobicContact CB-CG1 4.07Å; F35-V66 HydrophobicContact CB-CG2 3.85Å; F35-V66 HydrophobicContact CD1-CG1 4.16Å; F35-V66 HydrophobicContact CD1-CG2 3.86Å; F35-V66 HydrophobicContact CD2-CG1 3.31Å; F35-V66 HydrophobicContact CD2-CG2 4.38Å; F35-V66 HydrophobicContact CE1-CG1 4.46Å; F35-V66 HydrophobicContact CE2-CG1 3.66Å; F35-V66 HydrophobicContact CG-CB 4.36Å; F35-V66 HydrophobicContact CG-CG1 3.58Å; F35-V66 HydrophobicContact CG-CG2 3.78Å; F35-V66 HydrophobicContact CZ-CG1 4.23Å; F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.07Å
36D98.6Very high97.6Very high16 Ų1648.2 Ų48.29%0.08626%0.256CS..EExtended strand (participates in β ladder)trans-140.6121175-162.1-28.6000109.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.13Å; R20-D36 IonicContact CZ-OD2 2.78Å; R20-D36 IonicContact NE-OD1 2.99Å; R20-D36 PolarHBondContact NE-OD1 3.26Å; R20-D36 IonicContact NE-OD2 3.03Å; R20-D36 IonicContact NH2-OD1 3.99Å; R20-D36 PolarHBondContact NH2-OD1 2.67Å; R20-D36 IonicContact NH2-OD2 2.66Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R34-D36 IonicContact NH2-OD2 3.01Å; R34-D36 PolarHBondContact NH2-OD2 2.8Å; R34-D36 VanDerWaalsContact NH2-OD2 3.1Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 3.12Å; D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 2.93Å; D36-A39 PolarHBondContact O-N 3.05Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S98.1Very high97.6Very high17 Ų1749.8 Ų49.812%0.11926%0.262CS..THydrogen-bonded Turntrans-65.6-23.8-179.164.10000113.1R20 F21 A39 Q42R20-S37 WeakPolarHBondContact CA-OG 3.38Å; F21-S37 PolarHBondContact N-OG 2.98Å; F21-S37 PolarHBondContact O-N 3.27Å; F21-S37 PolarHBondContact O-OG 3.11Å; S37-A39 VanDerWaalsContact C-N 3.31Å; S37-Q42 PolarHBondContact O-NE2 2.98Å
38D97.5Very high97.5Very high85 Ų8550 Ų5046%0.45526%0.264SS..THydrogen-bonded Turntrans-82.4-9.9178-70.53.8000111.9R13 R20 D36R13-D38 IonicContact CZ-OD2 3.74Å; R13-D38 IonicContact NH1-OD1 3.73Å; R13-D38 IonicContact NH1-OD2 2.81Å; R13-D38 PolarHBondContact NH1-OD2 3.22Å; R13-D38 IonicContact NH2-OD2 3.86Å; R20-D38 WeakPolarHBondContact CD-OD2 3.39Å; R20-D38 IonicContact CZ-OD2 3.65Å; R20-D38 IonicContact NE-OD2 3.34Å; R20-D38 PolarHBondContact NE-OD2 2.86Å; R20-D38 IonicContact NH1-OD2 3.86Å; R20-D38 PolarHBondContact NH1-OD2 3.12Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 3.12Å
39A97.3Very high97.5Very high30 Ų3053.5 Ų53.525%0.24829%0.289CS..SBendtrans-72.8145.1177.800000111.5D36 S37 S41 Q42D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 2.93Å; D36-A39 PolarHBondContact O-N 3.05Å; D36-A39 VanDerWaalsContact O-N 3.12Å; S37-A39 VanDerWaalsContact C-N 3.31Å; A39-S41 VanDerWaalsContact C-N 3.29Å; A39-S41 PolarHBondContact O-N 2.91Å; A39-Q42 WeakPolarHBondContact O-CG 3.03Å; A39-Q42 PolarHBondContact O-N 3.04Å
40A96.4Very high97.5Very high114 Ų11451.4 Ų51.494%0.94228%0.276SS*.SBendtrans-62.7-33.6-179.500000113.5
41S93.6Very high97.6Very high53 Ų5350.3 Ų50.337%0.37127%0.269SS..SBendtrans-71.4-33.7178.961.50000112.3A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.29Å; A39-S41 PolarHBondContact O-N 2.91Å; S41-R43 WeakPolarHBondContact O-CG 3.11Å; S41-R43 PolarHBondContact O-N 3.19Å; S41-E45 PolarHBondContact OG-OE1 3.47Å
42Q96Very high97.5Very high90 Ų9053.9 Ų53.942%0.42129%0.286SS..  trans39.351-167.6-59.5-172.5-23.300111.8F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.48Å; F35-Q42 HydrophobicContact CE2-CB 4.46Å; F35-Q42 WeakPolarHBondContact CE2-O 3.41Å; F35-Q42 HydrophobicContact CZ-CB 4.47Å; S37-Q42 PolarHBondContact O-NE2 2.98Å; A39-Q42 WeakPolarHBondContact O-CG 3.03Å; A39-Q42 PolarHBondContact O-N 3.04Å; Q42-K67 WeakPolarHBondContact O-CE 3.43Å; Q42-K67 PolarHBondContact O-NZ 3.49Å
43R98.1Very high97.4Very high154 Ų15459.5 Ų59.558%0.58131%0.312SS*.SBendtrans-124.8156.5179.4-80.6177.4172.8171.5-2.3110.5F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.33Å; S41-R43 WeakPolarHBondContact O-CG 3.11Å; S41-R43 PolarHBondContact O-N 3.19Å; R43-E45 PolarHBondContact O-N 3.18Å; R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.1Å
44M98.4Very high97.4Very high15 Ų1560 Ų607%0.07431%0.314CS..  trans-69125.5167.1-171.664.377.300108.1V33 R34 F35 W59 Q62 T63 V66V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.05Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; F35-M44 HydrophobicContact CB-CE 4.12Å; F35-M44 HydrophobicContact CB-SD 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.27Å; M44-W59 HydrophobicContact CG-CE3 4.21Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; M44-Q62 HydrophobicContact CB-CB 4.02Å; M44-Q62 HydrophobicContact CE-CB 4.45Å; M44-Q62 HydrophobicContact CG-CB 3.99Å; M44-T63 PolarHBondContact N-OG1 3.04Å; M44-V66 HydrophobicContact CE-CB 3.9Å; M44-V66 HydrophobicContact CE-CG1 4.04Å; M44-V66 HydrophobicContact CE-CG2 4.07Å
45E98.3Very high97.3Very high59 Ų5957.5 Ų57.528%0.27632%0.316SS..EExtended strand (participates in β ladder)trans-113.9141-174.9-67.4177.3177.700110.8V33 R34 S41 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.45Å; R34-E45 PolarHBondContact N-O 3.23Å; R34-E45 PolarHBondContact O-N 3.17Å; S41-E45 PolarHBondContact OG-OE1 3.47Å; R43-E45 PolarHBondContact O-N 3.18Å; E45-R47 IonicContact OE2-CZ 2.71Å; E45-R47 IonicContact OE2-NH1 2.84Å; E45-R47 IonicContact OE2-NH2 3.93Å; E45-R47 PolarHBondContact OE2-NH2 2.95Å
46P98.3Very high97.2Very high44 Ų4462 Ų6229%0.28635%0.346SS..EExtended strand (participates in β ladder)trans-67146.9173.228.9-34.2000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.68Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R97.7Very high97.2Very high105 Ų10569.2 Ų69.240%0.39638%0.379SS..  trans-129.10.3173.1-62.5-63.5177-127.5-2.7113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.36Å; F32-R47 PolarHBondContact O-N 3.38Å; R34-R47 HydrophobicContact CB-CG 3.85Å; E45-R47 IonicContact OE2-CZ 2.71Å; E45-R47 IonicContact OE2-NH1 2.84Å; E45-R47 IonicContact OE2-NH2 3.93Å; E45-R47 PolarHBondContact OE2-NH2 2.95Å
48A96.7Very high97.2Very high6 Ų669 Ų695%0.0538%0.375CS..SBendtrans-137.7143.2173.400000110.6F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.16Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.16Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.9Å; A48-I51 WeakPolarHBondContact O-CG2 3.17Å; A48-I51 PolarHBondContact O-N 2.9Å
49P96.9Very high97.3Very high105 Ų10566.8 Ų66.868%0.68236%0.361SS*.G310 helixtrans-58.4-37.5-177.9-26.835.1000113.7I51 E52P49-I51 PolarHBondContact O-N 2.97Å; P49-E52 WeakPolarHBondContact O-CB 3.29Å; P49-E52 PolarHBondContact O-N 2.03Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W96.9Very high97.3Very high19 Ų1969.5 Ų69.57%0.07237%0.371CS..G310 helixtrans-69.3-14.8-176.154.2-105.6000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CG2-CH2 3.97Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.09Å; F32-W50 AromaticContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CH2 3.45Å; F32-W50 VanDerWaalsContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CZ2 4.11Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.16Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.9Å; W50-Q53 WeakPolarHBondContact O-CG 3.5Å; W50-Q53 PolarHBondContact O-NE2 3.38Å; W50-Y170 HydrophobicContact CH2-CG 4.22Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.69Å; W50-Y170 HydrophobicContact CZ3-CG 3.69Å; W50-N173 WeakPolarHBondContact CB-O 3.4Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CH2-CD1 4.25Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.04Å; W50-L178 HydrophobicContact CZ2-CG 4.3Å
51I98Very high97.4Very high0 Ų067.5 Ų67.50%034%0.344CS..G310 helixtrans-89.1-18.8174.2-163.371000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.19Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; P46-I51 HydrophobicContact CB-CG2 3.68Å; A48-I51 WeakPolarHBondContact O-CG2 3.17Å; A48-I51 PolarHBondContact O-N 2.9Å; P49-I51 PolarHBondContact O-N 2.97Å; I51-Q53 PolarHBondContact O-N 3.31Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 2.83Å; I51-Y58 HydrophobicContact CD1-CE1 4.19Å; I51-Y58 HydrophobicContact CG1-CE1 4.19Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.32Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å
52E97Very high97.6Very high125 Ų12566.2 Ų66.258%0.58433%0.332SS*.THydrogen-bonded Turntrans-64.4-22.5-176.5-64.4-178.4-175.700113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P49-E52 WeakPolarHBondContact O-CB 3.29Å; P49-E52 PolarHBondContact O-N 2.03Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.97Å
53Q96.1Very high97.7Very high118 Ų11862.6 Ų62.655%0.55132%0.316SS*.THydrogen-bonded Turntrans-70.6-13.5175.869.8-173.3-35.900114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.5Å; W50-Q53 PolarHBondContact O-NE2 3.38Å; I51-Q53 PolarHBondContact O-N 3.31Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 2.81Å
54E97.7Very high97.7Very high12 Ų1262.9 Ų62.96%0.05632%0.318CS..SBendtrans-65.6137.7176.8-66.4-61.7165.700111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 2.83Å; E52-E54 PolarHBondContact O-N 2.97Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.15Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.99Å; E54-Y58 HydrophobicContact CG-CE1 4.22Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 PolarHBondContact O-NE1 2.82Å; E54-R169 IonicContact OE1-CZ 3.4Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 3.15Å; E54-R169 IonicContact OE1-NH2 3.73Å; E54-R169 PolarHBondContact OE1-NH2 3.5Å; E54-R169 IonicContact OE2-CZ 3.78Å; E54-R169 IonicContact OE2-NE 3.95Å; E54-R169 IonicContact OE2-NH2 3.6Å; E54-R169 PolarHBondContact OE2-NH2 2.9Å; E54-N173 PolarHBondContact OE1-ND2 2.87Å
55G97.3Very high97.7Very high35 Ų3566 Ų6636%0.36133%0.334SS..  trans-69.9168.4-175.400000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 2.99Å; G55-Y58 WeakPolarHBondContact O-CB 3.35Å; G55-Y58 PolarHBondContact O-N 2.97Å; G55-W59 VanDerWaalsContact O-CD1 3.3Å; G55-W59 PolarHBondContact O-N 2.89Å
56P97.6Very high97.6Very high100 Ų10063.7 Ų63.765%0.64932%0.324SS*.Hα-helixtrans-57.7-33.7-178.623-33.7000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.86Å; P56-W59 PolarHBondContact O-N 2.93Å; P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 2.71Å
57E97.9Very high97.6Very high167 Ų16765.3 Ų65.378%0.7833%0.327SS*.Hα-helixtrans-59.9-37.6177.5-63.6-177.1176.800112.7G55 L61G55-E57 PolarHBondContact O-N 2.99Å; E57-L61 VanDerWaalsContact O-CB 3.23Å; E57-L61 WeakPolarHBondContact O-CB 3.47Å; E57-L61 PolarHBondContact O-N 3.23Å
58Y98Very high97.7Very high12 Ų1263 Ų635%0.04733%0.33CS..Hα-helixtrans-63.9-51.5175.2170.5-96000110.3I51 E54 G55 P56 D60 L61 Q62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.19Å; I51-Y58 HydrophobicContact CG1-CE1 4.19Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.15Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.99Å; E54-Y58 HydrophobicContact CG-CE1 4.22Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.35Å; G55-Y58 PolarHBondContact O-N 2.97Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.86Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.81Å; Y58-L61 PolarHBondContact O-N 3.4Å; Y58-Q62 HydrophobicContact CD1-CG 4.24Å; Y58-Q62 HydrophobicContact CD2-CG 4.06Å; Y58-Q62 HydrophobicContact CE1-CG 3.86Å; Y58-Q62 HydrophobicContact CE2-CG 3.64Å; Y58-Q62 HydrophobicContact CG-CG 4.34Å; Y58-Q62 WeakPolarHBondContact O-CB 3.31Å; Y58-Q62 VanDerWaalsContact O-CG 3.3Å; Y58-Q62 WeakPolarHBondContact O-CG 3.46Å; Y58-Q62 PolarHBondContact O-N 3.1Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CE3 4.38Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CZ3 3.89Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.33Å; Y58-Y170 PolarHBondContact OH-OH 2.79Å
59W98.4Very high97.7Very high40 Ų4065 Ų6515%0.15234%0.338CS..Hα-helixtrans-63.5-39.1-178-64.5111.7000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; M44-W59 HydrophobicContact CB-CE3 4.27Å; M44-W59 HydrophobicContact CG-CE3 4.21Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.32Å; E54-W59 PolarHBondContact O-NE1 2.82Å; G55-W59 VanDerWaalsContact O-CD1 3.3Å; G55-W59 PolarHBondContact O-N 2.89Å; P56-W59 PolarHBondContact O-N 2.93Å; W59-T63 WeakPolarHBondContact O-CB 3.17Å; W59-T63 PolarHBondContact O-N 2.77Å; W59-T63 PolarHBondContact O-OG1 3.36Å
60D98.3Very high97.8Very high86 Ų8660.8 Ų60.846%0.4631%0.312SS..Hα-helixtrans-66.5-42.8175.7-77.3-20.2000111.6P56 Y58 T63 R64P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 2.71Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.81Å; D60-T63 PolarHBondContact O-N 2.69Å; D60-R64 WeakPolarHBondContact O-CB 3.48Å; D60-R64 PolarHBondContact O-N 2.65Å
61L97.8Very high97.8Very high73 Ų7365.3 Ų65.338%0.38233%0.333SS..Hα-helixtrans-64.1-48.9176.3-179.362.1000111.5E57 Y58 T63 R64 N65E57-L61 VanDerWaalsContact O-CB 3.23Å; E57-L61 WeakPolarHBondContact O-CB 3.47Å; E57-L61 PolarHBondContact O-N 3.23Å; Y58-L61 PolarHBondContact O-N 3.4Å; L61-T63 VanDerWaalsContact C-N 3.32Å; L61-T63 PolarHBondContact O-N 2.83Å; L61-R64 PolarHBondContact O-N 2.87Å; L61-N65 WeakPolarHBondContact O-CB 3.18Å; L61-N65 PolarHBondContact O-N 3.12Å; L61-N65 PolarHBondContact O-OD1 2.71Å
62Q98.1Very high97.8Very high25 Ų2568.5 Ų68.512%0.11735%0.353CS..Hα-helixtrans-61.8-41.6178.2-66.6-52.6-39.800111.5M44 Y58 R64 N65 V66M44-Q62 HydrophobicContact CB-CB 4.02Å; M44-Q62 HydrophobicContact CE-CB 4.45Å; M44-Q62 HydrophobicContact CG-CB 3.99Å; Y58-Q62 HydrophobicContact CD1-CG 4.24Å; Y58-Q62 HydrophobicContact CD2-CG 4.06Å; Y58-Q62 HydrophobicContact CE1-CG 3.86Å; Y58-Q62 HydrophobicContact CE2-CG 3.64Å; Y58-Q62 HydrophobicContact CG-CG 4.34Å; Y58-Q62 WeakPolarHBondContact O-CB 3.31Å; Y58-Q62 VanDerWaalsContact O-CG 3.3Å; Y58-Q62 WeakPolarHBondContact O-CG 3.46Å; Y58-Q62 PolarHBondContact O-N 3.1Å; Q62-R64 PolarHBondContact O-N 3.3Å; Q62-N65 PolarHBondContact O-N 2.83Å; Q62-V66 WeakPolarHBondContact O-CB 3.3Å; Q62-V66 WeakPolarHBondContact O-CG1 3.47Å; Q62-V66 PolarHBondContact O-N 3.3Å
63T98.6Very high97.8Very high14 Ų1462.6 Ų62.69%0.08633%0.325CS..Hα-helixtrans-62.8-41.4175.7-630000111.7R43 M44 W59 D60 L61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.1Å; M44-T63 PolarHBondContact N-OG1 3.04Å; W59-T63 WeakPolarHBondContact O-CB 3.17Å; W59-T63 PolarHBondContact O-N 2.77Å; W59-T63 PolarHBondContact O-OG1 3.36Å; D60-T63 PolarHBondContact O-N 2.69Å; L61-T63 VanDerWaalsContact C-N 3.32Å; L61-T63 PolarHBondContact O-N 2.83Å; T63-V66 WeakPolarHBondContact O-CG1 3.26Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CB 3.13Å; T63-K67 VanDerWaalsContact O-CG 3.3Å; T63-K67 WeakPolarHBondContact O-CG 3.32Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.11Å
64R98.4Very high97.9Very high161 Ų16162.1 Ų62.161%0.60832%0.319SS*.Hα-helixtrans-64.5-47176.9-172.2-174.5-59.2133.84.5111.3D60 L61 Q62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.48Å; D60-R64 PolarHBondContact O-N 2.65Å; L61-R64 PolarHBondContact O-N 2.87Å; Q62-R64 PolarHBondContact O-N 3.3Å; R64-K67 PolarHBondContact O-N 2.95Å; R64-A68 PolarHBondContact O-N 3.22Å
65N97.3Very high97.9Very high80 Ų8064.4 Ų64.443%0.42834%0.34SS..Hα-helixtrans-61.4-46.6-178.8-69.1-10.2000111.4L61 Q62 K67 A68 Q69L61-N65 WeakPolarHBondContact O-CB 3.18Å; L61-N65 PolarHBondContact O-N 3.12Å; L61-N65 PolarHBondContact O-OD1 2.71Å; Q62-N65 PolarHBondContact O-N 2.83Å; N65-K67 PolarHBondContact O-N 3.48Å; N65-A68 PolarHBondContact O-N 3.45Å; N65-Q69 PolarHBondContact O-N 2.69Å
66V97.9Very high97.9Very high10 Ų1065.6 Ų65.66%0.06134%0.337CS..Hα-helixtrans-68.6-33.5-179.576.50000112.5F21 A23 F35 M44 Q62 T63 Q69 S70F21-V66 HydrophobicContact CD1-CG2 4.29Å; F21-V66 HydrophobicContact CE1-CG2 3.36Å; F21-V66 HydrophobicContact CZ-CG2 4.01Å; A23-V66 HydrophobicContact CB-CG2 3.66Å; F35-V66 HydrophobicContact CB-CG1 4.07Å; F35-V66 HydrophobicContact CB-CG2 3.85Å; F35-V66 HydrophobicContact CD1-CG1 4.16Å; F35-V66 HydrophobicContact CD1-CG2 3.86Å; F35-V66 HydrophobicContact CD2-CG1 3.31Å; F35-V66 HydrophobicContact CD2-CG2 4.38Å; F35-V66 HydrophobicContact CE1-CG1 4.46Å; F35-V66 HydrophobicContact CE2-CG1 3.66Å; F35-V66 HydrophobicContact CG-CB 4.36Å; F35-V66 HydrophobicContact CG-CG1 3.58Å; F35-V66 HydrophobicContact CG-CG2 3.78Å; F35-V66 HydrophobicContact CZ-CG1 4.23Å; M44-V66 HydrophobicContact CE-CB 3.9Å; M44-V66 HydrophobicContact CE-CG1 4.04Å; M44-V66 HydrophobicContact CE-CG2 4.07Å; Q62-V66 WeakPolarHBondContact O-CB 3.3Å; Q62-V66 WeakPolarHBondContact O-CG1 3.47Å; Q62-V66 PolarHBondContact O-N 3.3Å; T63-V66 WeakPolarHBondContact O-CG1 3.26Å; V66-Q69 PolarHBondContact O-N 2.94Å; V66-S70 WeakPolarHBondContact O-CB 3.2Å; V66-S70 PolarHBondContact O-N 3.28Å
67K98.3Very high97.9Very high79 Ų7961.2 Ų61.234%0.34331%0.309SS..Hα-helixtrans-66.7-40.5171.7-76.3-175.9-179.8-173.50112.2F35 Q42 T63 R64 N65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.07Å; Q42-K67 WeakPolarHBondContact O-CE 3.43Å; Q42-K67 PolarHBondContact O-NZ 3.49Å; T63-K67 HydrophobicContact CG2-CD 4.23Å; T63-K67 WeakPolarHBondContact O-CB 3.13Å; T63-K67 VanDerWaalsContact O-CG 3.3Å; T63-K67 WeakPolarHBondContact O-CG 3.32Å; T63-K67 PolarHBondContact O-N 3.29Å; T63-K67 VanDerWaalsContact O-N 3.11Å; R64-K67 PolarHBondContact O-N 2.95Å; N65-K67 PolarHBondContact O-N 3.48Å; K67-S70 WeakPolarHBondContact O-CB 3.39Å; K67-S70 PolarHBondContact O-N 3.13Å; K67-Q71 WeakPolarHBondContact O-CG 3.28Å; K67-Q71 PolarHBondContact O-N 2.74Å; K67-Q71 VanDerWaalsContact O-N 3.09Å
68A98.2Very high97.8Very high55 Ų5555 Ų5546%0.45529%0.289SS..Hα-helixtrans-63.7-41.6174.900000111.6R64 N65 Q71 T72R64-A68 PolarHBondContact O-N 3.22Å; N65-A68 PolarHBondContact O-N 3.45Å; A68-Q71 PolarHBondContact O-N 3.17Å; A68-T72 PolarHBondContact O-N 2.98Å; A68-T72 PolarHBondContact O-OG1 3.4Å
69Q97.9Very high97.8Very high48 Ų4857.1 Ų57.122%0.22430%0.303CS..Hα-helixtrans-61.8-43.2173.2-171.862.655.300111.4F21 N65 V66 Q71 T72 D73 M96F21-Q69 HydrophobicContact CE2-CB 4.36Å; F21-Q69 HydrophobicContact CE2-CG 3.92Å; F21-Q69 HydrophobicContact CZ-CB 4.16Å; F21-Q69 HydrophobicContact CZ-CG 3.93Å; N65-Q69 PolarHBondContact O-N 2.69Å; V66-Q69 PolarHBondContact O-N 2.94Å; Q69-Q71 VanDerWaalsContact C-N 3.33Å; Q69-Q71 PolarHBondContact O-N 2.88Å; Q69-T72 WeakPolarHBondContact O-CA 3.43Å; Q69-T72 WeakPolarHBondContact O-CB 3.37Å; Q69-T72 PolarHBondContact O-N 3.25Å; Q69-T72 VanDerWaalsContact O-N 3.08Å; Q69-D73 PolarHBondContact NE2-OD1 3.17Å; Q69-D73 PolarHBondContact O-N 2.64Å; Q69-M96 HydrophobicContact CG-CE 4.22Å
70S98Very high97.8Very high18 Ų1855.8 Ų55.813%0.12630%0.299CS..Hα-helixtrans-58.4-41.1176.8175.40000113.3F21 V66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.28Å; F21-S70 VanDerWaalsContact CD2-CA 3.41Å; V66-S70 WeakPolarHBondContact O-CB 3.2Å; V66-S70 PolarHBondContact O-N 3.28Å; K67-S70 WeakPolarHBondContact O-CB 3.39Å; K67-S70 PolarHBondContact O-N 3.13Å; S70-R74 WeakPolarHBondContact O-CB 3.38Å; S70-R74 PolarHBondContact O-N 2.73Å
71Q97.9Very high97.7Very high113 Ų11355 Ų5553%0.52829%0.29SS..Hα-helixtrans-68.5-36.8174.4-63.4-54.1-44.600112.3K67 A68 Q69 R74 A75K67-Q71 WeakPolarHBondContact O-CG 3.28Å; K67-Q71 PolarHBondContact O-N 2.74Å; K67-Q71 VanDerWaalsContact O-N 3.09Å; A68-Q71 PolarHBondContact O-N 3.17Å; Q69-Q71 VanDerWaalsContact C-N 3.33Å; Q69-Q71 PolarHBondContact O-N 2.88Å; Q71-R74 PolarHBondContact O-N 3.43Å; Q71-A75 PolarHBondContact O-N 3.08Å; Q71-A75 VanDerWaalsContact O-N 3.13Å
72T97.8Very high97.7Very high67 Ų6753.6 Ų53.641%0.41129%0.292SS..Hα-helixtrans-63.3-47.5175.8-58.60000110.8A68 Q69 R74 A75 N76A68-T72 PolarHBondContact O-N 2.98Å; A68-T72 PolarHBondContact O-OG1 3.4Å; Q69-T72 WeakPolarHBondContact O-CA 3.43Å; Q69-T72 WeakPolarHBondContact O-CB 3.37Å; Q69-T72 PolarHBondContact O-N 3.25Å; Q69-T72 VanDerWaalsContact O-N 3.08Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.88Å; T72-A75 PolarHBondContact O-N 3.27Å; T72-N76 WeakPolarHBondContact O-CB 3.49Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.38Å; T72-N76 PolarHBondContact O-ND2 2.96Å
73D97.6Very high97.6Very high2 Ų255.7 Ų55.71%0.01130%0.3CS..Hα-helixtrans-63.1-38.5177.9-79.119.7000112.1S10 F21 Q69 A75 N76 L77S10-D73 WeakPolarHBondContact OG-CB 3.39Å; S10-D73 PolarHBondContact OG-OD2 2.9Å; F21-D73 HydrophobicContact CD2-CB 4.31Å; F21-D73 HydrophobicContact CE2-CB 4.43Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.4Å; Q69-D73 PolarHBondContact NE2-OD1 3.17Å; Q69-D73 PolarHBondContact O-N 2.64Å; D73-A75 VanDerWaalsContact C-N 3.35Å; D73-A75 PolarHBondContact O-N 2.88Å; D73-N76 PolarHBondContact O-N 3.42Å; D73-L77 WeakPolarHBondContact O-CG 3.37Å; D73-L77 PolarHBondContact O-N 3.04Å
74R97.3Very high97.6Very high108 Ų10858.2 Ų58.241%0.40831%0.308SS..Hα-helixtrans-57.3-47.6172.8174.8-171.7168.2162.715.3111.5E18 P19 S70 Q71 T72 N76 L77E18-R74 IonicContact OE1-CZ 2.84Å; E18-R74 IonicContact OE1-NE 3.96Å; E18-R74 IonicContact OE1-NH1 3.54Å; E18-R74 PolarHBondContact OE1-NH1 3.48Å; E18-R74 IonicContact OE1-NH2 3.69Å; E18-R74 PolarHBondContact OE1-NH2 3.01Å; E18-R74 WeakPolarHBondContact OE2-CD 3.31Å; E18-R74 IonicContact OE2-CZ 3.73Å; E18-R74 IonicContact OE2-NE 3.57Å; E18-R74 PolarHBondContact OE2-NE 2.72Å; E18-R74 IonicContact OE2-NH1 3.88Å; E18-R74 PolarHBondContact OE2-NH1 2.85Å; E18-R74 VanDerWaalsContact OE2-NH1 3.13Å; E18-R74 IonicContact OE2-NH2 2.84Å; E18-R74 PolarHBondContact OE2-NH2 3.38Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.2Å; S70-R74 WeakPolarHBondContact O-CB 3.38Å; S70-R74 PolarHBondContact O-N 2.73Å; Q71-R74 PolarHBondContact O-N 3.43Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.88Å; R74-N76 VanDerWaalsContact C-N 3.34Å; R74-L77 PolarHBondContact O-N 3.02Å
75A97.6Very high97.5Very high60 Ų6057.9 Ų57.950%0.49632%0.319SS..Hα-helixtrans-66.6-38.4177.400000111.8Q71 T72 D73 G78 T79Q71-A75 PolarHBondContact O-N 3.08Å; Q71-A75 VanDerWaalsContact O-N 3.13Å; T72-A75 PolarHBondContact O-N 3.27Å; D73-A75 VanDerWaalsContact C-N 3.35Å; D73-A75 PolarHBondContact O-N 2.88Å; A75-G78 PolarHBondContact O-N 3.33Å; A75-T79 PolarHBondContact O-N 3Å; A75-T79 PolarHBondContact O-OG1 3.28Å; A75-T79 VanDerWaalsContact O-OG1 3.04Å
76N97.8Very high97.5Very high59 Ų5956.9 Ų56.932%0.31631%0.311SS..Hα-helixtrans-66.3-36.9178-71.4-18000112.1T72 D73 R74 G78 T79 L80 I94T72-N76 WeakPolarHBondContact O-CB 3.49Å; T72-N76 VanDerWaalsContact O-CG 3.23Å; T72-N76 PolarHBondContact O-N 3.38Å; T72-N76 PolarHBondContact O-ND2 2.96Å; D73-N76 PolarHBondContact O-N 3.42Å; R74-N76 VanDerWaalsContact C-N 3.34Å; N76-G78 VanDerWaalsContact C-N 3.29Å; N76-G78 PolarHBondContact O-N 2.94Å; N76-T79 PolarHBondContact O-N 3.47Å; N76-T79 VanDerWaalsContact O-N 3.11Å; N76-L80 WeakPolarHBondContact O-CB 3.23Å; N76-L80 WeakPolarHBondContact O-CG 3.35Å; N76-L80 PolarHBondContact O-N 2.97Å; N76-I94 HydrophobicContact CB-CD1 3.61Å
77L97.9Very high97.4Very high8 Ų860.3 Ų60.34%0.04234%0.336CS..Hα-helixtrans-57.6-43.1174.7-80.3163.3000111.3P19 D73 R74 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.67Å; D73-L77 WeakPolarHBondContact O-CG 3.37Å; D73-L77 PolarHBondContact O-N 3.04Å; R74-L77 PolarHBondContact O-N 3.02Å; L77-R81 VanDerWaalsContact O-CB 3.26Å; L77-R81 WeakPolarHBondContact O-CB 3.19Å; L77-R81 PolarHBondContact O-N 3.48Å; L77-R81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.07Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.76Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.07Å; L77-Y117 HydrophobicContact CD2-CE2 4.38Å
78G95.9Very high97.1Very high36 Ų3662.8 Ų62.837%0.37135%0.349SS..Hα-helixtrans-66.6-39.6174.700000113A75 N76 G82A75-G78 PolarHBondContact O-N 3.33Å; N76-G78 VanDerWaalsContact C-N 3.29Å; N76-G78 PolarHBondContact O-N 2.94Å; G78-G82 PolarHBondContact O-N 3.26Å
79T97.4Very high96.8Very high57 Ų5764 Ų6435%0.3536%0.359SS..Hα-helixtrans-65.7-49.4179-59.50000111.8A75 N76 G82 Y83A75-T79 PolarHBondContact O-N 3Å; A75-T79 PolarHBondContact O-OG1 3.28Å; A75-T79 VanDerWaalsContact O-OG1 3.04Å; N76-T79 PolarHBondContact O-N 3.47Å; N76-T79 VanDerWaalsContact O-N 3.11Å; T79-G82 WeakPolarHBondContact O-CA 3.32Å; T79-G82 PolarHBondContact O-N 2.9Å; T79-G82 VanDerWaalsContact O-N 3.12Å; T79-Y83 HydrophobicContact CG2-CD1 4.47Å; T79-Y83 HydrophobicContact CG2-CD2 4.35Å; T79-Y83 HydrophobicContact CG2-CE1 3.91Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 PolarHBondContact O-N 3.28Å
80L97.8Very high96.6Very high12 Ų1263 Ų636%0.06336%0.361CS..Hα-helixtrans-64.1-43.3-179.8-68.1175.8000111.2N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.23Å; N76-L80 WeakPolarHBondContact O-CG 3.35Å; N76-L80 PolarHBondContact O-N 2.97Å; L80-G82 PolarHBondContact O-N 3.38Å; L80-Y83 HydrophobicContact CD2-CD2 4.29Å; L80-Y83 PolarHBondContact O-N 2.81Å; L80-Y84 HydrophobicContact CD2-CE2 4.48Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.32Å; L80-Y84 PolarHBondContact O-N 3.47Å; L80-I94 HydrophobicContact CD1-CD1 3.58Å; L80-I94 HydrophobicContact CD1-CG1 3.71Å; L80-Y117 HydrophobicContact CB-CD1 4.48Å; L80-Y117 HydrophobicContact CB-CD2 4.13Å; L80-Y117 HydrophobicContact CB-CE1 4.15Å; L80-Y117 HydrophobicContact CB-CE2 3.75Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CG 3.88Å; L80-Y117 HydrophobicContact CG-CD2 4.4Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD2 4.33Å; L80-Y122 HydrophobicContact CD2-CE1 3.87Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 VanDerWaalsContact CD2-OH 3.25Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å
81R96.9Very high96.6Very high71 Ų7165.7 Ų65.727%0.26838%0.38SS..Hα-helixtrans-52.7-41.8172.4-173.4-172.167.6177.910.8111.8L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.26Å; L77-R81 WeakPolarHBondContact O-CB 3.19Å; L77-R81 PolarHBondContact O-N 3.48Å; L77-R81 VanDerWaalsContact O-N 3.11Å; R81-N85 PolarHBondContact O-N 3.17Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 2.77Å; R81-E88 IonicContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.7Å; R81-E88 IonicContact NH2-OE1 2.72Å; R81-E88 PolarHBondContact NH2-OE1 3.39Å
82G96.8Very high96.6Very high42 Ų4261 Ų6143%0.43336%0.358SS..Hα-helixtrans-64.9-45.4174.400000113.2G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.26Å; T79-G82 WeakPolarHBondContact O-CA 3.32Å; T79-G82 PolarHBondContact O-N 2.9Å; T79-G82 VanDerWaalsContact O-N 3.12Å; L80-G82 PolarHBondContact O-N 3.38Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 2.85Å; G82-N85 PolarHBondContact O-N 2.87Å; G82-N85 VanDerWaalsContact O-N 3.15Å
83Y97.4Very high96.7Very high69 Ų6959.4 Ų59.427%0.27135%0.348SS..Hα-helixtrans-61-36.1178.9-68-8.3000113.1T79 L80 A138 T141 K145T79-Y83 HydrophobicContact CG2-CD1 4.47Å; T79-Y83 HydrophobicContact CG2-CD2 4.35Å; T79-Y83 HydrophobicContact CG2-CE1 3.91Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 PolarHBondContact O-N 3.28Å; L80-Y83 HydrophobicContact CD2-CD2 4.29Å; L80-Y83 PolarHBondContact O-N 2.81Å; Y83-A138 HydrophobicContact CD2-CB 4.49Å; Y83-T141 HydrophobicContact CE1-CG2 4.35Å; Y83-T141 HydrophobicContact CE2-CG2 4.01Å; Y83-K145 PolarHBondContact OH-NZ 2.87Å
84Y97.5Very high96.7Very high68 Ų6859.7 Ų59.727%0.26735%0.349SS..THydrogen-bonded Turntrans-92.34.8179.1-68.2-72000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.48Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.32Å; L80-Y84 PolarHBondContact O-N 3.47Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 2.85Å; Y84-Q86 PolarHBondContact O-N 2.97Å; Y84-Y117 AromaticContact CD2-CD1 3.75Å; Y84-Y117 HydrophobicContact CD2-CD1 3.75Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Y84-Y122 HydrophobicContact CE2-CD2 4.41Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.2Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.18Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.84Å; Y84-D136 PolarHBondContact OH-OD2 3.34Å; Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N96.6Very high96.8Very high154 Ų15458.4 Ų58.482%0.82435%0.348SS*.THydrogen-bonded Turntrans51.141-177.1-58.9-56.9000113.2R81 G82R81-N85 PolarHBondContact O-N 3.17Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 2.87Å; G82-N85 VanDerWaalsContact O-N 3.15Å
86Q97Very high96.8Very high59 Ų5955.9 Ų55.928%0.27633%0.326SS..  trans-88152.8-175.7-70.8169.5-34.100112.1R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 2.77Å; Y84-Q86 PolarHBondContact O-N 2.97Å; Q86-H92 PolarHBondContact NE2-CE1 3.26Å; Q86-H92 PolarHBondContact OE1-CE1 3.44Å; Q86-H92 PolarHBondContact OE1-ND1 2.97Å; Q86-Y117 PolarHBondContact OE1-OH 3.33Å; Q86-D118 PolarHBondContact NE2-OD2 2.91Å
87S95.1Very high96.9Very high81 Ų8154.4 Ų54.457%0.56632%0.318SS*.  trans-68.8146.6179.91760000112.6A89 G90S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 PolarHBondContact OG-N 3.07Å; S87-G90 PolarHBondContact O-N 3.04Å
88E91.9Very high96.9Very high132 Ų13256.4 Ų56.462%0.61733%0.325SS*.THydrogen-bonded Turntrans-67.9-20.8175.3-54-154.5127.200113.9P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.36Å; P14-E88 VanDerWaalsContact CG-O 3.25Å; P14-E88 WeakPolarHBondContact CG-O 3.14Å; R81-E88 IonicContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.7Å; R81-E88 IonicContact NH2-OE1 2.72Å; R81-E88 PolarHBondContact NH2-OE1 3.39Å; E88-G90 VanDerWaalsContact C-N 3.27Å
89A93.1Very high97Very high81 Ų8154.7 Ų54.767%0.66931%0.307SS*.THydrogen-bonded Turntrans-77.7-13.7178.100000112.9S87S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 PolarHBondContact OG-N 3.07Å
90G94.1Very high97.1Very high26 Ų2652 Ų5227%0.26829%0.29SS..SBendtrans-76.6136-179.800000112.9P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.39Å; S87-G90 PolarHBondContact O-N 3.04Å; E88-G90 VanDerWaalsContact C-N 3.27Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.29Å
91S97.5Very high97.1Very high74 Ų7452.8 Ų52.852%0.51730%0.295SS..  trans-83.2134.3165.2179.90000108.9S12S12-S91 WeakPolarHBondContact O-CB 3.32Å; S12-S91 PolarHBondContact O-OG 3.25Å
92H98.4Very high97.2Very high16 Ų1649.4 Ų49.47%0.07428%0.282CS..  trans-131.8152.4-175.4-65.1-69.9000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 2.9Å; S12-H92 PolarHBondContact OG-N 2.75Å; S12-H92 PolarHBondContact OG-O 2.88Å; L77-H92 HydrophobicContact CD2-CB 4.07Å; Q86-H92 PolarHBondContact NE2-CE1 3.26Å; Q86-H92 PolarHBondContact OE1-CE1 3.44Å; Q86-H92 PolarHBondContact OE1-ND1 2.97Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.29Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 2.87Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.25Å; H92-D118 IonicContact CG-OD1 3.02Å; H92-D118 IonicContact CG-OD2 3.53Å; H92-D118 IonicContact ND1-OD1 2.75Å; H92-D118 IonicContact ND1-OD2 3.42Å; H92-D118 PolarHBondContact ND1-OD2 3.21Å
93T98.7Very high97.3Very high33 Ų3347.9 Ų47.920%0.20227%0.267CS..EExtended strand (participates in β ladder)trans-126.7129.2-175.2-55.40000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.9Å; S10-T93 CarbonylContact O-C 3.56Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.24Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å; T93-Q95 HydrophobicContact CG2-CG 3.96Å; T93-Y117 CarbonylContact O-C 3.53Å; T93-Y117 WeakPolarHBondContact O-CA 3.29Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; T93-D118 PolarHBondContact N-OD1 2.94Å; T93-D118 PolarHBondContact O-N 2.94Å
94I98.8Very high97.1Very high8 Ų850.3 Ų50.34%0.04129%0.294CS..EExtended strand (participates in β ladder)trans-104.6132.4163.3-65.4174.4000107.9T9 S10 N76 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.47Å; S10-I94 PolarHBondContact N-O 3.39Å; S10-I94 PolarHBondContact O-N 3.11Å; N76-I94 HydrophobicContact CB-CD1 3.61Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.76Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.07Å; L80-I94 HydrophobicContact CD1-CD1 3.58Å; L80-I94 HydrophobicContact CD1-CG1 3.71Å; I94-A116 WeakPolarHBondContact CA-O 3.39Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å
95Q98.8Very high96.9Very high80 Ų8051.1 Ų51.137%0.37430%0.303SS..EExtended strand (participates in β ladder)trans-122.4145.7170.7-67.3170.8-91.700109.4T8 T9 T93 D115 A116T8-Q95 WeakPolarHBondContact O-CA 3.43Å; T9-Q95 HydrophobicContact CG2-CG 4.03Å; T93-Q95 HydrophobicContact CG2-CG 3.96Å; Q95-D115 CarbonylContact O-C 3.56Å; Q95-D115 VanDerWaalsContact O-CA 3.32Å; Q95-D115 WeakPolarHBondContact O-CA 3.42Å; Q95-A116 HydrophobicContact CB-CB 4.3Å; Q95-A116 PolarHBondContact N-O 2.85Å; Q95-A116 PolarHBondContact O-N 2.99Å
96M98.5Very high96.8Very high7 Ų744.5 Ų44.53%0.03427%0.271CS..EExtended strand (participates in β ladder)trans-144.8132.9-178.2174.3-167.192.600109.4F7 T8 Q69 Y98 R113 Q114F7-M96 CarbonylContact C-O 3.58Å; F7-M96 WeakPolarHBondContact CA-O 3.34Å; T8-M96 HydrophobicContact CG2-CE 3.54Å; T8-M96 PolarHBondContact N-O 2.86Å; T8-M96 PolarHBondContact O-N 2.88Å; T8-M96 WeakPolarHBondContact OG1-CB 2.88Å; T8-M96 VanDerWaalsContact OG1-CE 3.23Å; T8-M96 WeakPolarHBondContact OG1-CE 3.35Å; Q69-M96 HydrophobicContact CG-CE 4.22Å; M96-Y98 HydrophobicContact CE-CD1 3.57Å; M96-Y98 HydrophobicContact CE-CE1 3.47Å; M96-Y98 VanDerWaalsContact CE-CE1 3.47Å; M96-R113 PolarHBondContact SD-NH1 3.41Å; M96-R113 PolarHBondContact SD-NH2 2.85Å; M96-Q114 CarbonylContact C-O 3.57Å; M96-Q114 WeakPolarHBondContact CA-O 3.45Å
97M98.6Very high96.8Very high29 Ų2949.5 Ų49.514%0.14329%0.287CS..EExtended strand (participates in β ladder)trans-123.6131.8172.8-177.2-81.1-6900109.1Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.32Å; F7-M97 HydrophobicContact CD1-CB 3.88Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.02Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.97Å; M97-Y112 HydrophobicContact CE-CD1 4.29Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; M97-R113 CarbonylContact O-C 3.56Å; M97-R113 WeakPolarHBondContact O-CA 3.34Å; M97-Q114 HydrophobicContact CE-CG 4.37Å; M97-Q114 PolarHBondContact N-O 2.92Å; M97-Q114 PolarHBondContact O-N 3.48Å
98Y98.6Very high97Very high49 Ų4948.5 Ų48.519%0.19227%0.273CS..EExtended strand (participates in β ladder)trans-146.2156.6171.670.9-79.8000111.2Y6 M96 Y112 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.47Å; Y6-Y98 HydrophobicContact CD2-CE1 4.5Å; Y6-Y98 AromaticContact CD2-CE2 3.74Å; Y6-Y98 HydrophobicContact CD2-CE2 3.74Å; Y6-Y98 AromaticContact CD2-CZ 3.76Å; Y6-Y98 HydrophobicContact CG-CE1 4.18Å; Y6-Y98 HydrophobicContact CG-CE2 4.22Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 2.83Å; M96-Y98 HydrophobicContact CE-CD1 3.57Å; M96-Y98 HydrophobicContact CE-CE1 3.47Å; M96-Y98 VanDerWaalsContact CE-CE1 3.47Å; Y98-Y112 WeakPolarHBondContact CA-O 3.22Å; Y98-Y112 WeakPolarHBondContact CB-O 3.03Å; Y98-Y158 AromaticContact CD2-CE1 3.88Å; Y98-Y158 HydrophobicContact CD2-CE1 3.88Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å
99G98.6Very high97.3Very high0 Ų047.3 Ų47.30%027%0.27CS..EExtended strand (participates in β ladder)trans160.2-177.4-177.800000113.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.33Å; G99-G111 CarbonylContact O-C 3.53Å; G99-G111 WeakPolarHBondContact O-CA 3.44Å; G99-Y112 PolarHBondContact N-O 3.49Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 2.98Å; G99-L159 WeakPolarHBondContact O-CD2 3.46Å
100C98.8Very high97.5Very high0 Ų047.7 Ų47.70%025%0.254CS..EExtended strand (participates in β ladder)trans-136.1152.5-175.356.90000111.5S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.36Å; M4-C100 PolarHBondContact N-O 2.84Å; M4-C100 PolarHBondContact O-N 3.32Å; C100-F108 HydrophobicContact CB-CD2 4.39Å; C100-F108 HydrophobicContact CB-CE2 4.08Å; C100-R110 CarbonylContact C-O 3.52Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.3Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.22Å; C100-C163 PolarHBondContact N-SG 3.01Å; C100-C163 WeakPolarHBondContact SG-CB 3.34Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.23Å
101D98.6Very high97.7Very high29 Ų2946.7 Ų46.716%0.15524%0.243CC..EExtended strand (participates in β ladder)trans-114.8142.1174.1-63.90.3000109.6H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.46Å; H2-D101 WeakPolarHBondContact O-CA 3.5Å; S3-D101 WeakPolarHBondContact CB-OD1 3.4Å; R5-D101 IonicContact CZ-OD1 3.52Å; R5-D101 IonicContact NE-OD1 2.69Å; R5-D101 PolarHBondContact NE-OD1 2.99Å; R5-D101 VanDerWaalsContact NH2-CG 3.31Å; R5-D101 IonicContact NH2-OD1 3.54Å; R5-D101 PolarHBondContact NH2-OD1 3.5Å; R5-D101 IonicContact NH2-OD2 3.28Å; R5-D101 PolarHBondContact NH2-OD2 2.92Å; D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 PolarHBondContact O-N 2.91Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.45Å; D101-R110 PolarHBondContact O-N 3.33Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.37Å; D101-Y112 PolarHBondContact OD2-OH 3.01Å
102V98.5Very high97.7Very high1 Ų144.8 Ų44.81%0.00623%0.225CC..EExtended strand (participates in β ladder)trans-126.2147.2177.3-61.40000111.8S1 H2 R107 V164 L167 L171S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.23Å; S1-V102 WeakPolarHBondContact CB-O 3.49Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.92Å; H2-V102 PolarHBondContact O-N 3.42Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.4Å; V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 3.91Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.19Å; V102-L171 HydrophobicContact CG2-CD1 4.47Å
103G97.4Very high97.7Very high10 Ų1045.3 Ų45.310%0.10323%0.226CC..  trans-67.8173.9174.200000112.1D105 G106 R107G103-D105 PolarHBondContact O-N 2.93Å; G103-G106 WeakPolarHBondContact O-CA 3.38Å; G103-G106 PolarHBondContact O-N 2.86Å; G103-R107 PolarHBondContact N-O 3.41Å
104S93.6Very high97.7Very high120 Ų12047.5 Ų47.584%0.83923%0.234SC*.THydrogen-bonded Turntrans-61.9-24.1171.247.90000112.8G106S104-G106 PolarHBondContact O-N 2.89Å
105D94.3Very high97.7Very high85 Ų8548 Ų4846%0.45524%0.237SC..THydrogen-bonded Turntrans-82.94.3171.461.78.7000113.4G103 R107G103-D105 PolarHBondContact O-N 2.93Å; D105-R107 PolarHBondContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.26Å; D105-R107 IonicContact OD1-NE 3.83Å; D105-R107 IonicContact OD2-CZ 3.12Å; D105-R107 IonicContact OD2-NE 2.69Å; D105-R107 PolarHBondContact OD2-NE 2.6Å; D105-R107 IonicContact OD2-NH2 2.71Å; D105-R107 PolarHBondContact OD2-NH2 3.49Å
106G94.6Very high97.7Very high15 Ų1545 Ų4516%0.15523%0.226CC..  trans72.62.6-178.400000114.6G103 S104 R168G103-G106 WeakPolarHBondContact O-CA 3.38Å; G103-G106 PolarHBondContact O-N 2.86Å; S104-G106 PolarHBondContact O-N 2.89Å; G106-R168 PolarHBondContact O-NE 3Å; G106-R168 PolarHBondContact O-NH2 3.46Å
107R97.4Very high97.7Very high164 Ų16445.2 Ų45.262%0.61923%0.227SC*.  trans-75.3147.4179.1-68.4-171-69.8170.3-4.2111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.4Å; G103-R107 PolarHBondContact N-O 3.41Å; D105-R107 PolarHBondContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.26Å; D105-R107 IonicContact OD1-NE 3.83Å; D105-R107 IonicContact OD2-CZ 3.12Å; D105-R107 IonicContact OD2-NE 2.69Å; D105-R107 PolarHBondContact OD2-NE 2.6Å; D105-R107 IonicContact OD2-NH2 2.71Å; D105-R107 PolarHBondContact OD2-NH2 3.49Å; R107-L109 PolarHBondContact O-N 3.29Å
108F98.4Very high97.7Very high60 Ų6046.8 Ų46.826%0.26324%0.236SC..EExtended strand (participates in β ladder)trans-55.3130.4175.7-179-102.2000111C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.39Å; C100-F108 HydrophobicContact CB-CE2 4.08Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 VanDerWaalsContact CE2-O 3.31Å; F108-R110 WeakPolarHBondContact CE2-O 3.4Å; F108-G111 VanDerWaalsContact CZ-N 3.27Å; F108-L129 HydrophobicContact CE1-CD1 3.98Å; F108-L129 HydrophobicContact CZ-CD1 3.67Å; F108-L159 WeakPolarHBondContact CE2-O 3.01Å; F108-E160 HydrophobicContact CD1-CG 4.16Å; F108-E160 HydrophobicContact CE1-CG 3.91Å; F108-E160 HydrophobicContact CE2-CG 4.37Å; F108-E160 HydrophobicContact CG-CG 4.49Å; F108-E160 HydrophobicContact CZ-CG 4.01Å; F108-V164 HydrophobicContact CB-CG2 4.03Å; F108-V164 HydrophobicContact CD2-CG2 3.62Å; F108-V164 HydrophobicContact CG-CG2 4.3Å
109L98Very high97.7Very high107 Ų10747.2 Ų47.256%0.5626%0.255SS*.EExtended strand (participates in β ladder)trans-109.5-49.6173.7-66.1-179.3000111.4D101 R107D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 PolarHBondContact O-N 2.91Å; R107-L109 PolarHBondContact O-N 3.29Å
110R97.8Very high97.7Very high89 Ų8954.9 Ų54.934%0.33629%0.288SS..EExtended strand (participates in β ladder)trans-156.3149-171.7-172.2162.6166.6153.66.8111.5C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.52Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.3Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.45Å; D101-R110 PolarHBondContact O-N 3.33Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 VanDerWaalsContact CE2-O 3.31Å; F108-R110 WeakPolarHBondContact CE2-O 3.4Å; R110-Y112 HydrophobicContact CB-CE2 4.08Å; R110-Y112 WeakPolarHBondContact CD-OH 3.38Å; R110-Y112 HydrophobicContact CG-CD2 4.47Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.75Å; R110-Y112 VanDerWaalsContact NE-CE1 3.29Å; R110-Y112 PolarHBondContact NE-OH 2.91Å; R110-E127 IonicContact CZ-OE1 3.54Å; R110-E127 IonicContact NH1-OE1 2.76Å; R110-E127 PolarHBondContact NH1-OE1 3.08Å; R110-E127 IonicContact NH1-OE2 2.8Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 3.34Å
111G98.3Very high97.7Very high4 Ų461 Ų614%0.04132%0.321CS..EExtended strand (participates in β ladder)trans-121.6152.7174.900000110.7G99 F108G99-G111 CarbonylContact O-C 3.53Å; G99-G111 WeakPolarHBondContact O-CA 3.44Å; F108-G111 VanDerWaalsContact CZ-N 3.27Å
112Y98.1Very high97.7Very high35 Ų3560.1 Ų60.114%0.13732%0.316CS..EExtended strand (participates in β ladder)trans-134.1139.1-176.6-57.5-94.5000110.2M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.29Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; Y98-Y112 WeakPolarHBondContact CA-O 3.22Å; Y98-Y112 WeakPolarHBondContact CB-O 3.03Å; G99-Y112 PolarHBondContact N-O 3.49Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 2.98Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.37Å; D101-Y112 PolarHBondContact OD2-OH 3.01Å; R110-Y112 HydrophobicContact CB-CE2 4.08Å; R110-Y112 WeakPolarHBondContact CD-OH 3.38Å; R110-Y112 HydrophobicContact CG-CD2 4.47Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.75Å; R110-Y112 VanDerWaalsContact NE-CE1 3.29Å; R110-Y112 PolarHBondContact NE-OH 2.91Å
113R98.2Very high97.7Very high26 Ų2660.3 Ų60.310%0.09832%0.317CS..EExtended strand (participates in β ladder)trans-150.3116.4161.5171.464.3-173.9-143.12.9107.9M96 M97 D115 L125 W132 L155M96-R113 PolarHBondContact SD-NH1 3.41Å; M96-R113 PolarHBondContact SD-NH2 2.85Å; M97-R113 CarbonylContact O-C 3.56Å; M97-R113 WeakPolarHBondContact O-CA 3.34Å; R113-D115 IonicContact CZ-OD1 2.87Å; R113-D115 IonicContact CZ-OD2 3.39Å; R113-D115 IonicContact NE-OD1 3.39Å; R113-D115 PolarHBondContact NE-OD1 3.39Å; R113-D115 IonicContact NE-OD2 2.73Å; R113-D115 IonicContact NH2-OD1 3.63Å; R113-D115 PolarHBondContact NH2-OD1 3.47Å; R113-D115 IonicContact NH2-OD2 3.42Å; R113-D115 PolarHBondContact NH2-OD2 3.33Å; R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.17Å; R113-L125 PolarHBondContact O-N 3.4Å; R113-W132 HydrophobicContact CG-CH2 4.25Å; R113-W132 HydrophobicContact CG-CZ3 4.22Å; R113-L155 HydrophobicContact CB-CD1 4.37Å; R113-L155 HydrophobicContact CG-CD1 3.96Å
114Q98.4Very high97.7Very high79 Ų7961 Ų6137%0.36932%0.322SS..EExtended strand (participates in β ladder)trans-141.5134.1-178.1-56.7179.512.600109.4M96 M97 A124M96-Q114 CarbonylContact C-O 3.57Å; M96-Q114 WeakPolarHBondContact CA-O 3.45Å; M97-Q114 HydrophobicContact CE-CG 4.37Å; M97-Q114 PolarHBondContact N-O 2.92Å; M97-Q114 PolarHBondContact O-N 3.48Å; Q114-A124 HydrophobicContact CB-CB 4.44Å; Q114-A124 HydrophobicContact CG-CB 3.93Å
115D98.6Very high98Very high19 Ų1955.9 Ų55.910%0.10229%0.285CS..EExtended strand (participates in β ladder)trans-123.1139.6-178.5-58.527.9000108.1Q95 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.56Å; Q95-D115 VanDerWaalsContact O-CA 3.32Å; Q95-D115 WeakPolarHBondContact O-CA 3.42Å; R113-D115 IonicContact CZ-OD1 2.87Å; R113-D115 IonicContact CZ-OD2 3.39Å; R113-D115 IonicContact NE-OD1 3.39Å; R113-D115 PolarHBondContact NE-OD1 3.39Å; R113-D115 IonicContact NE-OD2 2.73Å; R113-D115 IonicContact NH2-OD1 3.63Å; R113-D115 PolarHBondContact NH2-OD1 3.47Å; R113-D115 IonicContact NH2-OD2 3.42Å; R113-D115 PolarHBondContact NH2-OD2 3.33Å; D115-Y122 WeakPolarHBondContact O-CA 3.26Å; D115-Y122 WeakPolarHBondContact O-CB 3.47Å; D115-Y122 PolarHBondContact O-N 3.08Å; D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.15Å; D115-I123 VanDerWaalsContact O-N 3.16Å
116A98.8Very high98.2Very high18 Ų1853.9 Ų53.915%0.14927%0.274CS..EExtended strand (participates in β ladder)trans-128.2148.1178.900000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.39Å; Q95-A116 HydrophobicContact CB-CB 4.3Å; Q95-A116 PolarHBondContact N-O 2.85Å; Q95-A116 PolarHBondContact O-N 2.99Å; A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.32Å
117Y98.8Very high98.3Very high11 Ų1159.6 Ų59.64%0.04330%0.297CS..EExtended strand (participates in β ladder)trans-127.6127.9178.2-174.6-117.1000110.3L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.38Å; L80-Y117 HydrophobicContact CB-CD1 4.48Å; L80-Y117 HydrophobicContact CB-CD2 4.13Å; L80-Y117 HydrophobicContact CB-CE1 4.15Å; L80-Y117 HydrophobicContact CB-CE2 3.75Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CG 3.88Å; L80-Y117 HydrophobicContact CG-CD2 4.4Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.75Å; Y84-Y117 HydrophobicContact CD2-CD1 3.75Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.4Å; Q86-Y117 PolarHBondContact OE1-OH 3.33Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 2.87Å; T93-Y117 CarbonylContact O-C 3.53Å; T93-Y117 WeakPolarHBondContact O-CA 3.29Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å; Y117-G119 PolarHBondContact O-N 2.91Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 2.7Å
118D98.3Very high98.4Very high62 Ų6255.4 Ų55.433%0.33229%0.287SS..THydrogen-bonded Turntrans49.739.7-176-66.7-21.6000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.91Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.25Å; H92-D118 IonicContact CG-OD1 3.02Å; H92-D118 IonicContact CG-OD2 3.53Å; H92-D118 IonicContact ND1-OD1 2.75Å; H92-D118 IonicContact ND1-OD2 3.42Å; H92-D118 PolarHBondContact ND1-OD2 3.21Å; T93-D118 PolarHBondContact N-OD1 2.94Å; T93-D118 PolarHBondContact O-N 2.94Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.85Å
119G97.6Very high98.3Very high58 Ų5852.8 Ų52.860%0.59828%0.276SS*.THydrogen-bonded Turntrans77.88.4177.900000115.2Y117Y117-G119 PolarHBondContact O-N 2.91Å
120K98.5Very high98.3Very high160 Ų16055.6 Ų55.670%0.69628%0.279SS*.EExtended strand (participates in β ladder)trans-115.4145.2176.5-61-179.4-176.6177.90110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.32Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 2.7Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.85Å; K120-Y122 PolarHBondContact O-N 3.34Å
121D98.7Very high98.3Very high128 Ų12853.2 Ų53.268%0.68428%0.275SS*.EExtended strand (participates in β ladder)trans-53.2135173.7-65.6-24.1000110.5A135D121-A135 HydrophobicContact CB-CB 4.41Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.4Very high11 Ų1153.2 Ų53.24%0.04327%0.274CS..EExtended strand (participates in β ladder)trans-113.9-63179.2180-107000110.5L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.33Å; L80-Y122 HydrophobicContact CD2-CE1 3.87Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 VanDerWaalsContact CD2-OH 3.25Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å; Y84-Y122 HydrophobicContact CE2-CD2 4.41Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.2Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.18Å; D115-Y122 WeakPolarHBondContact O-CA 3.26Å; D115-Y122 WeakPolarHBondContact O-CB 3.47Å; D115-Y122 PolarHBondContact O-N 3.08Å; K120-Y122 PolarHBondContact O-N 3.34Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 3.28Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 2.86Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.37Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; Y122-T142 HydrophobicContact CE1-CG2 4.14Å; Y122-T142 WeakPolarHBondContact OH-CB 3.05Å; Y122-T142 PolarHBondContact OH-OG1 3.46Å
123I98.8Very high98.4Very high5 Ų555.1 Ų55.13%0.02629%0.29CS..EExtended strand (participates in β ladder)trans-148.1141.5178.7-162.2174.4000110.9D115 W132 T133 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.15Å; D115-I123 VanDerWaalsContact O-N 3.16Å; I123-W132 HydrophobicContact CD1-CB 4.26Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.14Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T133 WeakPolarHBondContact CG1-O 3.34Å; I123-T142 HydrophobicContact CD1-CG2 4.05Å; I123-K143 HydrophobicContact CD1-CB 3.88Å; I123-W146 HydrophobicContact CD1-CE3 4.1Å; I123-W146 HydrophobicContact CD1-CZ3 4.4Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.85Å
124A98.8Very high98.4Very high26 Ų2654.7 Ų54.722%0.21529%0.292CS..EExtended strand (participates in β ladder)trans-133.4137.9-179.800000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.44Å; Q114-A124 HydrophobicContact CG-CB 3.93Å; A124-W132 WeakPolarHBondContact O-CA 3.35Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 2.81Å
125L98.8Very high98.4Very high11 Ų1153.8 Ų53.86%0.05830%0.298CS..EExtended strand (participates in β ladder)trans-73.1127.9167.8-175.466.2000108.5R113 L129 W132 A152 L155 L159R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.17Å; R113-L125 PolarHBondContact O-N 3.4Å; L125-L129 HydrophobicContact CD2-CB 4.43Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-A152 HydrophobicContact CD1-CB 4Å; L125-L155 HydrophobicContact CD2-CB 4.35Å; L125-L159 HydrophobicContact CD2-CD1 3.95Å
126N98.6Very high98.4Very high44 Ų4455.7 Ų55.724%0.23531%0.308CS..  trans-72.4164.1179.6-67.5-27.8000111.4D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.19Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 2.82Å; N126-S131 WeakPolarHBondContact CB-O 3.22Å; N126-S131 WeakPolarHBondContact CB-OG 3.36Å; N126-S131 PolarHBondContact N-O 3.34Å; N126-S131 PolarHBondContact ND2-O 3.27Å; N126-S131 PolarHBondContact ND2-OG 3.03Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 WeakPolarHBondContact OD1-CB 3.32Å; N126-T133 PolarHBondContact OD1-OG1 2.74Å
127E97.6Very high98.3Very high134 Ų13462.2 Ų62.263%0.62634%0.337SS*.THydrogen-bonded Turntrans-59.9-22.9-178.9-63.1-175.6-17300113.6R110 L129R110-E127 IonicContact CZ-OE1 3.54Å; R110-E127 IonicContact NH1-OE1 2.76Å; R110-E127 PolarHBondContact NH1-OE1 3.08Å; R110-E127 IonicContact NH1-OE2 2.8Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 3.34Å; E127-L129 PolarHBondContact O-N 3.13Å
128D97.7Very high98.3Very high77 Ų7762.3 Ų62.341%0.41234%0.34SS..THydrogen-bonded Turntrans-71.4-8.9174.669.46000113.9N126 R130 S131N126-D128 PolarHBondContact O-N 3.19Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 WeakPolarHBondContact O-CG 3.03Å; D128-R130 PolarHBondContact O-N 2.04Å; D128-R130 VanDerWaalsContact O-N 3.17Å; D128-R130 PolarHBondContact OD1-N 2.86Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.5Å; D128-S131 PolarHBondContact OD1-OG 3.45Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.05Å; D128-S131 PolarHBondContact OD2-OG 3.48Å
129L98.3Very high98.3Very high5 Ų559.3 Ų59.33%0.02632%0.324CS..SBendtrans5426.7-175.6-51.7177000113.9F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.98Å; F108-L129 HydrophobicContact CZ-CD1 3.67Å; L125-L129 HydrophobicContact CD2-CB 4.43Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; N126-L129 PolarHBondContact O-N 2.82Å; E127-L129 PolarHBondContact O-N 3.13Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.87Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; L129-L159 HydrophobicContact CD2-CD1 4.1Å; L129-E160 HydrophobicContact CD1-CG 4.02Å
130R97.8Very high98.3Very high166 Ų16659.4 Ų59.463%0.62631%0.309SS*.SBendtrans-132.1-33.1-175-70.7170.3-176.2-96.814.3112.3D128 R156D128-R130 WeakPolarHBondContact O-CG 3.03Å; D128-R130 PolarHBondContact O-N 2.04Å; D128-R130 VanDerWaalsContact O-N 3.17Å; D128-R130 PolarHBondContact OD1-N 2.86Å; R130-R156 VanDerWaalsContact CZ-NH1 3.26Å
131S98.1Very high98.3Very high38 Ų3854.5 Ų54.527%0.26629%0.293SS..  trans-114.7161.3-176.165.80000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.22Å; N126-S131 WeakPolarHBondContact CB-OG 3.36Å; N126-S131 PolarHBondContact N-O 3.34Å; N126-S131 PolarHBondContact ND2-O 3.27Å; N126-S131 PolarHBondContact ND2-OG 3.03Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.5Å; D128-S131 PolarHBondContact OD1-OG 3.45Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.05Å; D128-S131 PolarHBondContact OD2-OG 3.48Å
132W98.8Very high98.2Very high4 Ų449.3 Ų49.32%0.01527%0.265CS..EExtended strand (participates in β ladder)trans-120.4140.1-176.1-61.294.2000111.7R113 I123 A124 L125 K143 W146 V151 A152 L155R113-W132 HydrophobicContact CG-CH2 4.25Å; R113-W132 HydrophobicContact CG-CZ3 4.22Å; I123-W132 HydrophobicContact CD1-CB 4.26Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.14Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; A124-W132 WeakPolarHBondContact O-CA 3.35Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; W132-K143 HydrophobicContact CB-CD 4.07Å; W132-K143 HydrophobicContact CB-CG 4.01Å; W132-K143 WeakPolarHBondContact O-CE 3.48Å; W132-K143 PolarHBondContact O-NZ 3.34Å; W132-W146 HydrophobicContact CD2-CE3 4.02Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CH2-CD2 4.47Å; W132-W146 AromaticContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.11Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.81Å
133T98.7Very high98.2Very high76 Ų7650.9 Ų50.947%0.46627%0.272SS..EExtended strand (participates in β ladder)trans-102.9123.2166.1-65.40000108.9I123 A124 N126I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T133 WeakPolarHBondContact CG1-O 3.34Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 2.81Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 WeakPolarHBondContact OD1-CB 3.32Å; N126-T133 PolarHBondContact OD1-OG1 2.74Å
134A98.7Very high98.2Very high17 Ų1756.2 Ų56.214%0.1430%0.297CS..EExtended strand (participates in β ladder)trans-107.7133.4178.100000109.2A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.7Å; A134-Q140 HydrophobicContact CB-CG 4.31Å; A134-K143 HydrophobicContact CB-CB 4.31Å; A134-K143 HydrophobicContact CB-CD 4.22Å
135A98.4Very high98.2Very high60 Ų6060.4 Ų60.450%0.49631%0.31SS..SBendtrans-76-31.2-173.300000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.41Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 WeakPolarHBondContact O-CB 3.46Å; Y122-A135 PolarHBondContact O-N 3.28Å
136D98.1Very high98.1Very high59 Ų5962.5 Ų62.532%0.31632%0.317SS..SBendtrans-150.5-175.6-178.567.229.3000112.8Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.84Å; Y84-D136 PolarHBondContact OH-OD2 3.34Å; D136-A138 VanDerWaalsContact C-N 3.33Å; D136-A138 PolarHBondContact O-N 2.88Å; D136-A138 WeakPolarHBondContact OD1-CA 3.34Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 3.47Å; D136-A139 PolarHBondContact O-N 2.71Å; D136-A139 PolarHBondContact OD1-N 3.01Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 2.94Å
137M97.3Very high98.1Very high155 Ų15564.3 Ų64.376%0.76433%0.325SS*.Hα-helixtrans-65.1-30.4-178.7-66.8-55.1-58.100114.1Q140M137-Q140 PolarHBondContact O-N 3.5Å; M137-Q140 HydrophobicContact SD-CG 4.5Å
138A97.3Very high98.2Very high12 Ų1262.1 Ų62.110%0.09933%0.329CS..Hα-helixtrans-69.5-44.8174.500000109.7Y83 Y84 Y122 D136 Q140 T141Y83-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 2.86Å; D136-A138 VanDerWaalsContact C-N 3.33Å; D136-A138 PolarHBondContact O-N 2.88Å; D136-A138 WeakPolarHBondContact OD1-CA 3.34Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 3.47Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.08Å; A138-T141 VanDerWaalsContact O-CB 3.22Å; A138-T141 WeakPolarHBondContact O-CB 3.17Å; A138-T141 PolarHBondContact O-N 3.05Å
139A98.4Very high98.2Very high0 Ų061.4 Ų61.40%033%0.334CS..Hα-helixtrans-61.6-32.317500000113.5Y122 A134 D136 T141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.37Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.4Å; A134-A139 HydrophobicContact CB-CB 3.7Å; D136-A139 PolarHBondContact O-N 2.71Å; D136-A139 PolarHBondContact OD1-N 3.01Å; A139-T141 PolarHBondContact O-N 3.06Å; A139-T142 PolarHBondContact O-N 3.26Å; A139-T142 VanDerWaalsContact O-N 3.12Å; A139-K143 PolarHBondContact O-N 3.15Å
140Q98.4Very high98.2Very high60 Ų6068.7 Ų68.728%0.2836%0.361SS..Hα-helixtrans-58.4-35172.1-68.1-65.1-17.600112A134 D136 M137 A138 K143 H144A134-Q140 HydrophobicContact CB-CG 4.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 2.94Å; M137-Q140 PolarHBondContact O-N 3.5Å; M137-Q140 HydrophobicContact SD-CG 4.5Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.08Å; Q140-K143 WeakPolarHBondContact O-CB 3.48Å; Q140-K143 PolarHBondContact O-N 2.91Å; Q140-H144 PolarHBondContact O-CD2 3Å; Q140-H144 VanDerWaalsContact O-CD2 3.23Å; Q140-H144 PolarHBondContact O-N 3.31Å
141T97.8Very high98.2Very high57 Ų5762.2 Ų62.235%0.3534%0.34SS..Hα-helixtrans-64.2-43.3176-570000111.2Y83 A138 A139 K145Y83-T141 HydrophobicContact CE1-CG2 4.35Å; Y83-T141 HydrophobicContact CE2-CG2 4.01Å; A138-T141 VanDerWaalsContact O-CB 3.22Å; A138-T141 WeakPolarHBondContact O-CB 3.17Å; A138-T141 PolarHBondContact O-N 3.05Å; A139-T141 PolarHBondContact O-N 3.06Å; T141-K145 WeakPolarHBondContact O-CG 3.35Å; T141-K145 PolarHBondContact O-N 3.4Å
142T98.1Very high98.2Very high18 Ų1860.7 Ų60.711%0.1133%0.33CS..Hα-helixtrans-64.6-44.6173.6-68.90000111.4Y122 I123 A139 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.14Å; Y122-T142 WeakPolarHBondContact OH-CB 3.05Å; Y122-T142 PolarHBondContact OH-OG1 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.05Å; A139-T142 PolarHBondContact O-N 3.26Å; A139-T142 VanDerWaalsContact O-N 3.12Å; T142-H144 PolarHBondContact O-N 3.15Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.86Å; T142-K145 VanDerWaalsContact O-N 3.15Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.35Å; T142-W146 HydrophobicContact CG2-CG 4.12Å; T142-W146 HydrophobicContact CG2-CZ2 4.06Å; T142-W146 PolarHBondContact O-N 3.26Å
143K98.6Very high98.2Very high45 Ų4566 Ų6620%0.19636%0.355CS..Hα-helixtrans-53.1-51.9177.9173.4170.9174.11740111.6I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.88Å; W132-K143 HydrophobicContact CB-CD 4.07Å; W132-K143 HydrophobicContact CB-CG 4.01Å; W132-K143 WeakPolarHBondContact O-CE 3.48Å; W132-K143 PolarHBondContact O-NZ 3.34Å; A134-K143 HydrophobicContact CB-CB 4.31Å; A134-K143 HydrophobicContact CB-CD 4.22Å; A139-K143 PolarHBondContact O-N 3.15Å; Q140-K143 WeakPolarHBondContact O-CB 3.48Å; Q140-K143 PolarHBondContact O-N 2.91Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 3.32Å; K143-W146 PolarHBondContact O-N 2.72Å; K143-W146 VanDerWaalsContact O-N 3.15Å; K143-E147 WeakPolarHBondContact CE-OE1 3.47Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 IonicContact NZ-OE1 3.58Å; K143-E147 WeakPolarHBondContact O-CB 3.35Å; K143-E147 WeakPolarHBondContact O-CG 3.47Å; K143-E147 PolarHBondContact O-N 2.83Å
144H98.4Very high98.1Very high116 Ų11669 Ų6954%0.53736%0.363SS..Hα-helixtrans-60.5-39.4179.3-70.7-41.9000113.2Q140 T142 E147 A148Q140-H144 PolarHBondContact O-CD2 3Å; Q140-H144 VanDerWaalsContact O-CD2 3.23Å; Q140-H144 PolarHBondContact O-N 3.31Å; T142-H144 PolarHBondContact O-N 3.15Å; H144-E147 IonicContact ND1-OE2 2.72Å; H144-A148 WeakPolarHBondContact O-CB 3.49Å; H144-A148 PolarHBondContact O-N 2.61Å
145K97.9Very high98Very high115 Ų11569.5 Ų69.550%0.536%0.364SS..Hα-helixtrans-63.8-44.3175.2-72.2177.5173.8-172.90111.8Y83 T141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.87Å; T141-K145 WeakPolarHBondContact O-CG 3.35Å; T141-K145 PolarHBondContact O-N 3.4Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.86Å; T142-K145 VanDerWaalsContact O-N 3.15Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 3.32Å; K145-A148 PolarHBondContact O-N 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.36Å; K145-A149 PolarHBondContact O-N 3Å
146W98.3Very high98Very high54 Ų5470 Ų7021%0.20535%0.353CS..Hα-helixtrans-70.3-35.7-178.6-76.812.3000112.6I123 W132 T142 K143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.1Å; I123-W146 HydrophobicContact CD1-CZ3 4.4Å; I123-W146 HydrophobicContact CG2-CH2 4.15Å; I123-W146 HydrophobicContact CG2-CZ3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 4.02Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CE3-CZ3 3.97Å; W132-W146 HydrophobicContact CH2-CD2 4.47Å; W132-W146 AromaticContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CE3 3.27Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.35Å; T142-W146 HydrophobicContact CG2-CG 4.12Å; T142-W146 HydrophobicContact CG2-CZ2 4.06Å; T142-W146 PolarHBondContact O-N 3.26Å; K143-W146 PolarHBondContact O-N 2.72Å; K143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 2.84Å; W146-R150 PolarHBondContact O-N 3.33Å; W146-V151 HydrophobicContact CB-CB 4.03Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CG1 4.32Å; W146-V151 HydrophobicContact CE3-CG1 4.5Å; W146-V151 HydrophobicContact CG-CB 4.18Å; W146-V151 HydrophobicContact CG-CG1 4.47Å; W146-V151 HydrophobicContact CG-CG2 3.89Å; W146-V151 PolarHBondContact O-N 2.85Å
147E98.5Very high98.1Very high83 Ų8370.4 Ų70.439%0.38836%0.364SS..Hα-helixtrans-64.8-47.8172.1-73.1173.1161.300111.2K143 H144 A149 R150K143-E147 WeakPolarHBondContact CE-OE1 3.47Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 IonicContact NZ-OE1 3.58Å; K143-E147 WeakPolarHBondContact O-CB 3.35Å; K143-E147 WeakPolarHBondContact O-CG 3.47Å; K143-E147 PolarHBondContact O-N 2.83Å; H144-E147 IonicContact ND1-OE2 2.72Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 2.85Å; E147-R150 PolarHBondContact O-N 2.69Å
148A98.3Very high98.1Very high87 Ų8766 Ų6672%0.71934%0.339SS*.Hα-helixtrans-60.9-37.1177.200000112.4H144 K145 R150H144-A148 WeakPolarHBondContact O-CB 3.49Å; H144-A148 PolarHBondContact O-N 2.61Å; K145-A148 PolarHBondContact O-N 3.3Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A98.1Very high98.2Very high62 Ų6265.5 Ų65.551%0.51234%0.335SS..THydrogen-bonded Turntrans-85.80.8176.900000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.36Å; K145-A149 PolarHBondContact O-N 3Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 2.84Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 2.85Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.12Å
150R97.8Very high98.2Very high159 Ų15969.2 Ų69.260%0.635%0.352SS*.THydrogen-bonded Turntrans52.838.3-178.9-57.2-177.5174.3-153.14.2114.3W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.33Å; E147-R150 PolarHBondContact O-N 2.69Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 2.91Å; R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact NH1-OE1 2.97Å; R150-E153 PolarHBondContact NH1-OE1 3.16Å; R150-E153 IonicContact NH1-OE2 3.28Å; R150-E153 PolarHBondContact O-N 2.84Å; R150-E153 VanDerWaalsContact O-N 3.08Å
151V98.3Very high98.2Very high29 Ų2967.4 Ų67.418%0.17635%0.35CS..Hα-helixtrans-58.6-34.1-177.3177.20000112W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.11Å; W146-V151 HydrophobicContact CB-CB 4.03Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CG1 4.32Å; W146-V151 HydrophobicContact CE3-CG1 4.5Å; W146-V151 HydrophobicContact CG-CB 4.18Å; W146-V151 HydrophobicContact CG-CG1 4.47Å; W146-V151 HydrophobicContact CG-CG2 3.89Å; W146-V151 PolarHBondContact O-N 2.85Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.12Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 3.05Å; V151-Q154 PolarHBondContact O-N 3.45Å; V151-L155 HydrophobicContact CG1-CD1 3.88Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 PolarHBondContact O-N 3.18Å; V151-L155 VanDerWaalsContact O-N 3.09Å
152A98.4Very high98.2Very high7 Ų767.4 Ų67.46%0.05835%0.35CS..Hα-helixtrans-60.3-35.817800000112.9L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 4Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; R150-A152 PolarHBondContact O-N 2.91Å; A152-Q154 PolarHBondContact O-N 3.39Å; A152-L155 PolarHBondContact O-N 2.8Å; A152-R156 WeakPolarHBondContact O-CB 3.22Å; A152-R156 PolarHBondContact O-N 3.49Å
153E97.9Very high98.2Very high115 Ų11566.6 Ų66.654%0.53735%0.345SS..Hα-helixtrans-65.1-40.8179.3-64.8178.6-172.500111.4R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact NH1-OE1 2.97Å; R150-E153 PolarHBondContact NH1-OE1 3.16Å; R150-E153 IonicContact NH1-OE2 3.28Å; R150-E153 PolarHBondContact O-N 2.84Å; R150-E153 VanDerWaalsContact O-N 3.08Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 3.05Å; E153-A157 PolarHBondContact O-N 2.96Å; E153-A157 VanDerWaalsContact O-N 3.08Å
154Q96.8Very high98.2Very high139 Ų13964.8 Ų64.865%0.6534%0.337SS*.Hα-helixtrans-67.8-45.5177.6-62.9179.5-3.400111.7V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.45Å; A152-Q154 PolarHBondContact O-N 3.39Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.95Å; Q154-A157 PolarHBondContact O-N 3.36Å; Q154-Y158 PolarHBondContact O-N 2.94Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å
155L97.9Very high98.2Very high28 Ų2865.2 Ų65.215%0.14734%0.34CS..Hα-helixtrans-63-42.4177.2-73.7170.1000111.4R113 L125 W132 V151 A152 A157 Y158 L159R113-L155 HydrophobicContact CB-CD1 4.37Å; R113-L155 HydrophobicContact CG-CD1 3.96Å; L125-L155 HydrophobicContact CD2-CB 4.35Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.81Å; V151-L155 HydrophobicContact CG1-CD1 3.88Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 PolarHBondContact O-N 3.18Å; V151-L155 VanDerWaalsContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 2.8Å; L155-A157 PolarHBondContact O-N 3.49Å; L155-Y158 PolarHBondContact O-N 3.45Å; L155-L159 WeakPolarHBondContact O-CB 3.25Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.34Å
156R98.4Very high98.2Very high71 Ų7162.9 Ų62.927%0.26833%0.328SS..Hα-helixtrans-59.6-45.7176.5-175.8173.4-178.2-135.8-13.1111.8L129 R130 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.87Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; R130-R156 VanDerWaalsContact CZ-NH1 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.22Å; A152-R156 PolarHBondContact O-N 3.49Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.95Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.32Å; R156-L159 PolarHBondContact O-N 3.45Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 2.99Å; R156-E160 VanDerWaalsContact CZ-OE1 3.31Å; R156-E160 IonicContact CZ-OE2 3.67Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.31Å; R156-E160 PolarHBondContact NE-OE1 3.37Å; R156-E160 IonicContact NE-OE2 3.61Å; R156-E160 PolarHBondContact NE-OE2 2.88Å; R156-E160 IonicContact NH2-OE1 2.71Å; R156-E160 PolarHBondContact NH2-OE1 3.31Å; R156-E160 IonicContact NH2-OE2 2.69Å; R156-E160 PolarHBondContact NH2-OE2 2.91Å; R156-E160 WeakPolarHBondContact O-CB 3.24Å; R156-E160 PolarHBondContact O-N 2.98Å
157A98.4Very high98.3Very high66 Ų6660.3 Ų60.355%0.54532%0.318SS..Hα-helixtrans-59.6-41.2176.900000112.3E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.96Å; E153-A157 VanDerWaalsContact O-N 3.08Å; Q154-A157 PolarHBondContact O-N 3.36Å; L155-A157 PolarHBondContact O-N 3.49Å; A157-G161 PolarHBondContact O-N 3.49Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.3Very high98.2Very high64 Ų6462 Ų6225%0.25132%0.321SS..Iπ-helixtrans-65.9-48.1174.2170.8-96000112.4Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.88Å; Y98-Y158 HydrophobicContact CD2-CE1 3.88Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Q154-Y158 PolarHBondContact O-N 2.94Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å; L155-Y158 PolarHBondContact O-N 3.45Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.32Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-T162 HydrophobicContact CD2-CG2 3.97Å; Y158-T162 HydrophobicContact CE2-CG2 3.86Å; Y158-T162 PolarHBondContact O-N 3.4Å; Y158-T162 VanDerWaalsContact O-N 3.13Å; Y158-C163 HydrophobicContact CD1-CB 4.34Å; Y158-C163 HydrophobicContact CE1-CB 3.91Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 2.9Å
159L98.6Very high98.2Very high1 Ų163.7 Ų63.71%0.00531%0.309CS..Iπ-helixtrans-68.7-41.7-173.7-70.9172.3000112.6G99 F108 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.46Å; F108-L159 WeakPolarHBondContact CE2-O 3.01Å; L125-L159 HydrophobicContact CD2-CD1 3.95Å; L129-L159 HydrophobicContact CD2-CD1 4.1Å; L155-L159 WeakPolarHBondContact O-CB 3.25Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.34Å; R156-L159 PolarHBondContact O-N 3.45Å
160E98.5Very high98.2Very high77 Ų7760.8 Ų60.836%0.3628%0.284SS..Iπ-helixtrans-79.7-24.4178.7-67.4-177.717200112.7F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.16Å; F108-E160 HydrophobicContact CE1-CG 3.91Å; F108-E160 HydrophobicContact CE2-CG 4.37Å; F108-E160 HydrophobicContact CG-CG 4.49Å; F108-E160 HydrophobicContact CZ-CG 4.01Å; L129-E160 HydrophobicContact CD1-CG 4.02Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 IonicContact CZ-OE1 2.99Å; R156-E160 VanDerWaalsContact CZ-OE1 3.31Å; R156-E160 IonicContact CZ-OE2 3.67Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.31Å; R156-E160 PolarHBondContact NE-OE1 3.37Å; R156-E160 IonicContact NE-OE2 3.61Å; R156-E160 PolarHBondContact NE-OE2 2.88Å; R156-E160 IonicContact NH2-OE1 2.71Å; R156-E160 PolarHBondContact NH2-OE1 3.31Å; R156-E160 IonicContact NH2-OE2 2.69Å; R156-E160 PolarHBondContact NH2-OE2 2.91Å; R156-E160 WeakPolarHBondContact O-CB 3.24Å; R156-E160 PolarHBondContact O-N 2.98Å
161G98.4Very high98.2Very high23 Ų2353.9 Ų53.924%0.23726%0.259CS..Iπ-helixtrans-108-91.9-177.700000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.49Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.57Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.07Å; G161-V164 PolarHBondContact O-N 3.33Å; G161-E165 PolarHBondContact O-N 3.46Å
162T98.2Very high98.2Very high57 Ų5758.2 Ų58.235%0.3528%0.278SS..Iπ-helixtrans-52.4-42.5-171.4-56.50000113.5Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.97Å; Y158-T162 HydrophobicContact CE2-CG2 3.86Å; Y158-T162 PolarHBondContact O-N 3.4Å; Y158-T162 VanDerWaalsContact O-N 3.13Å; T162-V164 PolarHBondContact O-N 3.31Å; T162-E165 PolarHBondContact O-N 3.08Å; T162-W166 VanDerWaalsContact CG2-CD1 3.49Å; T162-W166 PolarHBondContact O-N 3.39Å
163C98.6Very high98.1Very high0 Ų060.4 Ų60.40%029%0.288CS..Hα-helixtrans-60.4-46.2178.7-175.60000111.7M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.16Å; M4-C163 WeakPolarHBondContact CE-SG 3.32Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.22Å; C100-C163 PolarHBondContact N-SG 3.01Å; C100-C163 WeakPolarHBondContact SG-CB 3.34Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.23Å; Y158-C163 HydrophobicContact CD1-CB 4.34Å; Y158-C163 HydrophobicContact CE1-CB 3.91Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 2.9Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.07Å; C163-W166 PolarHBondContact O-N 3.23Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.4Å; C163-L167 PolarHBondContact O-N 3.02Å
164V98.6Very high98.1Very high7 Ų755 Ų554%0.04226%0.264CS..Hα-helixtrans-66.1-42.4179.3174.40000111.3V102 F108 G161 T162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 3.91Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; F108-V164 HydrophobicContact CB-CG2 4.03Å; F108-V164 HydrophobicContact CD2-CG2 3.62Å; F108-V164 HydrophobicContact CG-CG2 4.3Å; G161-V164 PolarHBondContact O-N 3.33Å; T162-V164 PolarHBondContact O-N 3.31Å; V164-L167 PolarHBondContact O-N 3.18Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.33Å; V164-R168 PolarHBondContact O-N 2.99Å
165E98.4Very high98Very high126 Ų12653.5 Ų53.559%0.58926%0.255SS*.Hα-helixtrans-60.6-47.7177.8-70.7174172.200111.7G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.46Å; T162-E165 PolarHBondContact O-N 3.08Å; E165-R168 PolarHBondContact O-N 2.84Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.3Very high97.9Very high65 Ų6560.6 Ų60.625%0.24629%0.288CS..Hα-helixtrans-66.9-42.8177.4-81.7107.9000112.5M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.49Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CD2-CZ3 3.87Å; Y58-W166 HydrophobicContact CE2-CE3 4.38Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.35Å; Y58-W166 AromaticContact CE2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CZ3 3.89Å; T162-W166 VanDerWaalsContact CG2-CD1 3.49Å; T162-W166 PolarHBondContact O-N 3.39Å; C163-W166 PolarHBondContact O-N 3.23Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.4Å; W166-R169 WeakPolarHBondContact O-CB 3.37Å; W166-R169 PolarHBondContact O-N 3.11Å; W166-R169 VanDerWaalsContact O-N 3.15Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.36Å; W166-Y170 AromaticContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE1 3.42Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.4Å; W166-Y170 AromaticContact CZ3-CE1 3.83Å; W166-Y170 HydrophobicContact CZ3-CE1 3.83Å; W166-Y170 WeakPolarHBondContact O-CD2 3.37Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.47Å
167L98.6Very high97.6Very high0 Ų059.4 Ų59.40%029%0.289CS..Hα-helixtrans-58.3-44.9176.5174.452.7000111.1H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.42Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.01Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.19Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.4Å; C163-L167 PolarHBondContact O-N 3.02Å; V164-L167 PolarHBondContact O-N 3.18Å; L167-R169 PolarHBondContact O-N 2.92Å; L167-Y170 PolarHBondContact O-N 3.27Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.41Å; L167-L171 PolarHBondContact O-N 3.42Å
168R98.2Very high97.5Very high120 Ų12056.5 Ų56.545%0.45326%0.264SS..Hα-helixtrans-60.5-43.9175.4-72.5173.6-177.1173.11.4112.2G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 3Å; G106-R168 PolarHBondContact O-NH2 3.46Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.33Å; V164-R168 PolarHBondContact O-N 2.99Å; E165-R168 PolarHBondContact O-N 2.84Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.4Å; R168-L171 PolarHBondContact O-N 3.01Å; R168-E172 PolarHBondContact O-N 3.39Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R97.8Very high97.2Very high122 Ų12257.5 Ų57.546%0.4627%0.271SS..Hα-helixtrans-60.7-44.5176.2178.7178.4173.7116.9-6.6111.4E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.4Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 3.15Å; E54-R169 IonicContact OE1-NH2 3.73Å; E54-R169 PolarHBondContact OE1-NH2 3.5Å; E54-R169 IonicContact OE2-CZ 3.78Å; E54-R169 IonicContact OE2-NE 3.95Å; E54-R169 IonicContact OE2-NH2 3.6Å; E54-R169 PolarHBondContact OE2-NH2 2.9Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.37Å; W166-R169 PolarHBondContact O-N 3.11Å; W166-R169 VanDerWaalsContact O-N 3.15Å; L167-R169 PolarHBondContact O-N 2.92Å; R169-E172 PolarHBondContact O-N 3.15Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.24Å; R169-N173 PolarHBondContact O-N 2.86Å; R169-N173 PolarHBondContact O-OD1 3.05Å
170Y98.3Very high97Very high0 Ų061.1 Ų61.10%028%0.284CS..Hα-helixtrans-66.5-39.5178.5-61.7-25.6000112.5M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 3.98Å; V27-Y170 HydrophobicContact CG2-CG 4.49Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.18Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.99Å; F32-Y170 HydrophobicContact CZ-CD2 4.24Å; F32-Y170 AromaticContact CZ-CE2 3.78Å; F32-Y170 HydrophobicContact CZ-CE2 3.78Å; W50-Y170 HydrophobicContact CH2-CG 4.22Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.69Å; W50-Y170 HydrophobicContact CZ3-CG 3.69Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.33Å; Y58-Y170 PolarHBondContact OH-OH 2.79Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.36Å; W166-Y170 AromaticContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE1 3.42Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.4Å; W166-Y170 AromaticContact CZ3-CE1 3.83Å; W166-Y170 HydrophobicContact CZ3-CE1 3.83Å; W166-Y170 WeakPolarHBondContact O-CD2 3.37Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.47Å; L167-Y170 PolarHBondContact O-N 3.27Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.39Å; Y170-N173 PolarHBondContact O-N 3.45Å; Y170-G174 WeakPolarHBondContact O-CA 3.32Å; Y170-G174 PolarHBondContact O-N 2.98Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å
171L97.9Very high96.9Very high14 Ų1460.4 Ų60.47%0.07329%0.285CS..Hα-helixtrans-63.4-34.2175.2-72.1168.3000112.7H2 V27 V102 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.32Å; V27-L171 HydrophobicContact CG1-CD2 4Å; V102-L171 HydrophobicContact CG2-CD1 4.47Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.41Å; L167-L171 PolarHBondContact O-N 3.42Å; R168-L171 PolarHBondContact O-N 3.01Å; L171-K175 WeakPolarHBondContact O-CA 3.3Å; L171-K175 WeakPolarHBondContact O-CB 3.29Å; L171-K175 PolarHBondContact O-N 3.32Å; L171-K175 VanDerWaalsContact O-N 3.15Å; L171-L178 HydrophobicContact CD2-CB 4.13Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; L171-Q179 HydrophobicContact CD2-CG 4.48Å; L171-Q179 PolarHBondContact O-NE2 2.85Å
172E97.4Very high96.8Very high121 Ų12161.8 Ų61.857%0.56529%0.287SS*.Hα-helixtrans-73.6-49.4174.1-171.659.3-150.900111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.39Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 3.15Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.39Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.38Å; E172-K175 PolarHBondContact O-N 3.25Å
173N97.5Very high96.8Very high52 Ų5261.3 Ų61.328%0.27829%0.289SS..Hα-helixtrans-58.4-40178.8-78.12.3000113W50 Q53 E54 R169 Y170W50-N173 WeakPolarHBondContact CB-O 3.4Å; Q53-N173 PolarHBondContact NE2-ND2 2.81Å; E54-N173 PolarHBondContact OE1-ND2 2.87Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.24Å; R169-N173 PolarHBondContact O-N 2.86Å; R169-N173 PolarHBondContact O-OD1 3.05Å; Y170-N173 PolarHBondContact O-N 3.45Å
174G96.8Very high96.8Very high3 Ų361.7 Ų61.73%0.03129%0.292CS..THydrogen-bonded Turntrans-104.418.7-176.800000113.7Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.32Å; Y170-G174 PolarHBondContact O-N 2.98Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.14Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 2.99Å; G174-E176 VanDerWaalsContact O-N 3.14Å; G174-T177 PolarHBondContact O-N 3.26Å; G174-L178 PolarHBondContact O-N 3.09Å
175K95.8Very high96.8Very high106 Ų10668.2 Ų68.246%0.46132%0.319SS..Hα-helixtrans-48.8-44.3-170.9-177.5173.5-175.4173.40114.2L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.3Å; L171-K175 WeakPolarHBondContact O-CB 3.29Å; L171-K175 PolarHBondContact O-N 3.32Å; L171-K175 VanDerWaalsContact O-N 3.15Å; E172-K175 WeakPolarHBondContact O-CB 3.38Å; E172-K175 PolarHBondContact O-N 3.25Å; K175-T177 PolarHBondContact O-N 3.27Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.99Å; K175-Q179 VanDerWaalsContact O-N 3.13Å
176E93.9Very high96.7Very high178 Ų17864 Ų6483%0.83230%0.302SS*.Hα-helixtrans-64.9-22.8-179.9-62.4-175.3165.900113.7G174G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 2.99Å; G174-E176 VanDerWaalsContact O-N 3.14Å
177T93.4Very high96.6Very high46 Ų4664.9 Ų64.928%0.28231%0.309SS..Hα-helixtrans-104.8-44.4-179.1-56.80000112.3G174 K175 R180G174-T177 PolarHBondContact O-N 3.26Å; K175-T177 PolarHBondContact O-N 3.27Å; T177-R180 WeakPolarHBondContact O-CG 3.49Å
178L95Very high96.4Very high4 Ų466.6 Ų66.62%0.02132%0.317CS..Hα-helixtrans-84.3-26.5-172.1-62.3172.9000113.2V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.22Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CG 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CH2-CD1 4.25Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.04Å; W50-L178 HydrophobicContact CZ2-CG 4.3Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å; L171-L178 HydrophobicContact CD2-CB 4.13Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; G174-L178 PolarHBondContact O-N 3.09Å
179Q93.6Very high96.3Very high86 Ų8662.5 Ų62.540%0.40231%0.306SS..SBendtrans-106.213.8178.2-56-178.736.900111.9L171 K175L171-Q179 HydrophobicContact CD2-CG 4.48Å; L171-Q179 PolarHBondContact O-NE2 2.85Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.99Å; K175-Q179 VanDerWaalsContact O-N 3.13Å
180R94.8Very high96.1Very high76 Ų7659.8 Ų59.829%0.28730%0.298SS..  trans-80.7156.1172.486-174.4-179-144.7-8110T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.49Å; R180-D182 WeakPolarHBondContact CD-OD2 3.45Å; R180-D182 IonicContact CZ-OD2 3.49Å; R180-D182 IonicContact NE-OD2 3.07Å; R180-D182 PolarHBondContact NE-OD2 2.8Å; R180-D182 IonicContact NH2-OD2 3.42Å; R180-Y208 HydrophobicContact CG-CD1 3.97Å; R180-Y208 HydrophobicContact CG-CE1 4.4Å; R180-Y208 WeakPolarHBondContact O-CD1 3.23Å
181T95.6Very high95.9Very high62 Ų6264 Ų6438%0.3832%0.318SS..  trans-134.1115.1171.8-29.80000108.2Y208 E263T181-Y208 WeakPolarHBondContact CA-O 3.2Å; T181-Y208 WeakPolarHBondContact CG2-O 3.38Å; T181-E263 HydrophobicContact CG2-CB 3.91Å; T181-E263 HydrophobicContact CG2-CG 3.99Å
182D97Very high95.6Very high52 Ų5267.1 Ų67.128%0.27835%0.346SS..BIsolated β-bridgetrans-102.4113.4-179.1-60-41.6000108R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.45Å; R180-D182 IonicContact CZ-OD2 3.49Å; R180-D182 IonicContact NE-OD2 3.07Å; R180-D182 PolarHBondContact NE-OD2 2.8Å; R180-D182 IonicContact NH2-OD2 3.42Å; D182-F207 VanDerWaalsContact O-CA 3.22Å; D182-F207 WeakPolarHBondContact O-CA 3.33Å; D182-F207 WeakPolarHBondContact O-CB 3.45Å; D182-Y208 PolarHBondContact N-O 2.89Å; D182-Y208 PolarHBondContact O-N 3.22Å; D182-Y208 VanDerWaalsContact O-N 3.11Å; D182-H262 PolarHBondContact O-CE1 3.31Å; D182-H262 VanDerWaalsContact O-CE1 3.26Å
183A98Very high95.2Very high47 Ų4765.6 Ų65.639%0.38835%0.345SS..  trans-66.2141.7-18000000111.6K185 G264 L265A183-K185 PolarHBondContact O-N 2.99Å; A183-G264 WeakPolarHBondContact CB-O 3.26Å; A183-L265 HydrophobicContact CB-CD2 4.03Å
184P98.3Very high94.8Very high9 Ų965.6 Ų65.66%0.05835%0.348CS..  trans-64.2131.3179.526.6-34.7000112T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.12Å; P184-T186 HydrophobicContact CG-CG2 4.31Å; P184-T186 PolarHBondContact O-N 3.48Å; P184-A204 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.98Å; P184-F207 HydrophobicContact CB-CG 4.19Å; P184-I212 HydrophobicContact CB-CD1 4.04Å; P184-I212 HydrophobicContact CG-CD1 4.1Å; P184-V260 HydrophobicContact CG-CG1 3.96Å; P184-H262 HydrophobicContact CG-CB 4.06Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.38Å; P184-L265 HydrophobicContact CG-CG 4.17Å
185K98Very high94.4Very high143 Ų14372.6 Ų72.662%0.62239%0.385SS*.EExtended strand (participates in β ladder)trans-78105.8165-65.6177.4-174.21690108A183 L205A183-K185 PolarHBondContact O-N 2.99Å; K185-L205 PolarHBondContact N-O 3.03Å; K185-L205 PolarHBondContact O-N 2.99Å
186T97.6Very high94.2Very high38 Ų3874.5 Ų74.523%0.23340%0.395CS..EExtended strand (participates in β ladder)trans-101.4141.1-175.359.40000112.7P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.12Å; P184-T186 HydrophobicContact CG-CG2 4.31Å; P184-T186 PolarHBondContact O-N 3.48Å; T186-W203 WeakPolarHBondContact CA-O 3.33Å; T186-A204 HydrophobicContact CG2-CB 4.48Å; T186-V260 HydrophobicContact CG2-CB 4.5Å; T186-V260 HydrophobicContact CG2-CG1 4.27Å; T186-V260 HydrophobicContact CG2-CG2 4.09Å; T186-L269 HydrophobicContact CG2-CD1 4.25Å; T186-L271 HydrophobicContact CG2-CD1 4.07Å
187H95Very high94.2Very high83 Ų8370.5 Ų70.538%0.38438%0.377SS..EExtended strand (participates in β ladder)trans-152.3167169.468.9-78.3000110.3W203H187-W203 AromaticContact CD2-CD1 3.93Å; H187-W203 WeakPolarHBondContact CE1-CB 3.32Å; H187-W203 AromaticContact CE1-CD1 3.81Å; H187-W203 AromaticContact CE1-CG 3.49Å; H187-W203 VanDerWaalsContact CE1-CG 3.49Å; H187-W203 PolarHBondContact N-O 3.15Å; H187-W203 AromaticContact NE2-CD1 3.41Å; H187-W203 AromaticContact NE2-CG 3.58Å; H187-W203 AromaticContact NE2-NE1 3.98Å; H187-W203 PolarHBondContact O-N 3.33Å
188M95.6Very high94.3Very high36 Ų3668.4 Ų68.418%0.17736%0.364CS..EExtended strand (participates in β ladder)trans-118.7138.6178.8-66-178.572.100110.8R201 W216 L271 W273M188-R201 CarbonylContact C-O 3.51Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.35Å; M188-W216 HydrophobicContact CE-CH2 3.21Å; M188-W216 HydrophobicContact CE-CZ2 4.07Å; M188-W216 HydrophobicContact CE-CZ3 3.89Å; M188-L271 HydrophobicContact CG-CB 4.31Å; M188-L271 HydrophobicContact SD-CB 3.68Å; M188-W273 HydrophobicContact CE-CB 3.88Å; M188-W273 HydrophobicContact SD-CB 4.44Å; M188-W273 PolarHBondContact SD-N 3.24Å; M188-W273 VanDerWaalsContact SD-N 3.38Å
189T94.9Very high94.4Very high35 Ų3569.2 Ų69.222%0.21537%0.369CS..EExtended strand (participates in β ladder)trans-115146.1169.368.30000110H191 R201 W203T189-H191 PolarHBondContact OG1-NE2 2.92Å; T189-R201 PolarHBondContact N-O 2.84Å; T189-R201 PolarHBondContact O-N 2.99Å; T189-W203 PolarHBondContact OG1-NE1 3.26Å
190H94.7Very high94.6Very high64 Ų6465.1 Ų65.130%0.29635%0.35SS..EExtended strand (participates in β ladder)trans-121.6128.1177.8165.6-78.7000108.4A198 L200 W273H190-A198 WeakPolarHBondContact NE2-CB 3.34Å; H190-L200 HydrophobicContact CB-CD2 4.01Å; H190-W273 HydrophobicContact CB-CZ2 4.08Å; H190-W273 VanDerWaalsContact CB-NE1 3.28Å; H190-W273 AromaticContact CD2-CE2 3.96Å; H190-W273 AromaticContact CD2-CZ2 3.84Å; H190-W273 AromaticContact CG-CE2 3.89Å; H190-W273 AromaticContact CG-CZ2 3.82Å; H190-W273 AromaticContact CG-NE1 3.99Å
191H93.3Very high94.7Very high89 Ų8964 Ų6441%0.41235%0.346SS..EExtended strand (participates in β ladder)trans-128.2113178.4-58.5-75.9000108.8T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 2.92Å; H191-V193 PolarHBondContact O-N 2.84Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 WeakPolarHBondContact O-CA 3.44Å; H191-T199 PolarHBondContact N-O 2.81Å; H191-T199 PolarHBondContact O-N 2.84Å; H191-R201 PolarHBondContact NE2-NH1 2.89Å
192A91.4Very high94.8Very high79 Ų7961 Ų6165%0.65333%0.328SS*.EExtended strand (participates in β ladder)trans-66126.3172.700000109.3
193V88.3Confident94.9Very high90 Ų9060.8 Ų60.855%0.54532%0.323SS..  trans-97.5-41.1177.6-179.80000109.7H191 E197 T199H191-V193 PolarHBondContact O-N 2.84Å; V193-E197 PolarHBondContact N-O 2.88Å; V193-T199 VanDerWaalsContact CG2-OG1 3.29Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.42Å
194S90.1Very high94.9Very high51 Ų5158.5 Ų58.536%0.35730%0.304SS..SBendtrans-148.6-179174.371.60000110.3H196 E197S194-H196 PolarHBondContact O-N 2.87Å; S194-H196 PolarHBondContact OG-N 3.03Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 2.95Å; S194-E197 PolarHBondContact O-N 2.96Å; S194-E197 VanDerWaalsContact O-O 3.07Å; S194-E197 PolarHBondContact OG-N 2.79Å
195D88Confident94.9Very high151 Ų15160.3 Ų60.381%0.80731%0.313SS*.SBendtrans-62.5-19.8172.4-66.2-21.7000112.6S250D195-S250 PolarHBondContact O-OG 3.32Å; D195-S250 VanDerWaalsContact O-OG 3.05Å
196H92.1Very high94.9Very high145 Ų14555.3 Ų55.367%0.67130%0.296SS*.SBendtrans-106.6-15.4-174.6-55.3-46.3000113.8S194 P249 S250S194-H196 PolarHBondContact O-N 2.87Å; S194-H196 PolarHBondContact OG-N 3.03Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.48Å; H196-P249 WeakPolarHBondContact O-CA 3.48Å; H196-S250 PolarHBondContact O-N 3.06Å; H196-S250 PolarHBondContact O-OG 2.87Å
197E94.6Very high94.9Very high95 Ų9553.5 Ų53.544%0.44429%0.285SS..EExtended strand (participates in β ladder)trans-142.8144.1-172-66.4-179168.700112.6V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 2.88Å; S194-E197 PolarHBondContact N-O 2.95Å; S194-E197 PolarHBondContact O-N 2.96Å; S194-E197 VanDerWaalsContact O-O 3.07Å; S194-E197 PolarHBondContact OG-N 2.79Å; E197-V247 HydrophobicContact CB-CG1 4.1Å; E197-V247 HydrophobicContact CG-CG1 4.32Å; E197-V248 WeakPolarHBondContact CA-O 3.26Å; E197-S250 PolarHBondContact N-OG 3.45Å
198A94.9Very high95Very high1 Ų149.8 Ų49.81%0.00827%0.268CS..EExtended strand (participates in β ladder)trans-131.1153.5170.700000110.7H190 H191 V248H190-A198 WeakPolarHBondContact NE2-CB 3.34Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 WeakPolarHBondContact O-CA 3.44Å; A198-V248 HydrophobicContact CB-CG2 4.37Å; A198-V248 PolarHBondContact N-O 3.04Å; A198-V248 PolarHBondContact O-N 3.3Å
199T96.8Very high95.1Very high22 Ų2249 Ų4914%0.13527%0.265CS..EExtended strand (participates in β ladder)trans-96.8121.9168.4-55.40000109H191 V193 V246H191-T199 PolarHBondContact N-O 2.81Å; H191-T199 PolarHBondContact O-N 2.84Å; V193-T199 VanDerWaalsContact CG2-OG1 3.29Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.42Å; T199-V246 WeakPolarHBondContact CA-O 3.41Å
200L97.3Very high95.2Very high0 Ų048 Ų480%026%0.261CS..EExtended strand (participates in β ladder)trans-94.5130.7165.3-62.4-179.1000109H190 W216 S245 V246 V248 E253 W273H190-L200 HydrophobicContact CB-CD2 4.01Å; L200-W216 HydrophobicContact CB-CH2 3.51Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 3.95Å; L200-W216 HydrophobicContact CD1-CZ3 4.22Å; L200-W216 HydrophobicContact CG-CH2 4.4Å; L200-S245 CarbonylContact O-C 3.55Å; L200-S245 WeakPolarHBondContact O-CA 3.03Å; L200-S245 WeakPolarHBondContact O-CB 3.44Å; L200-V246 HydrophobicContact CB-CG1 4.38Å; L200-V246 PolarHBondContact N-O 3.01Å; L200-V246 PolarHBondContact O-N 3.12Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.03Å; L200-V248 HydrophobicContact CG-CG1 4.21Å; L200-V248 HydrophobicContact CG-CG2 3.87Å; L200-E253 HydrophobicContact CD1-CB 4.05Å; L200-E253 HydrophobicContact CD1-CG 4.42Å; L200-E253 HydrophobicContact CD2-CB 4.47Å; L200-E253 HydrophobicContact CD2-CG 4.25Å; L200-W273 HydrophobicContact CD1-CB 4.35Å; L200-W273 HydrophobicContact CD2-CB 3.98Å; L200-W273 HydrophobicContact CD2-CD2 4.3Å; L200-W273 HydrophobicContact CD2-CG 3.86Å
201R97.8Very high95.4Very high51 Ų5151.8 Ų51.819%0.19228%0.279CS..EExtended strand (participates in β ladder)trans-123124.4175.5-173.2178.1-66.6120.4-0.4110.4M188 T189 H191 W203 W243 A244M188-R201 CarbonylContact C-O 3.51Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.35Å; T189-R201 PolarHBondContact N-O 2.84Å; T189-R201 PolarHBondContact O-N 2.99Å; H191-R201 PolarHBondContact NE2-NH1 2.89Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; R201-W243 HydrophobicContact CG-CB 4.02Å; R201-W243 HydrophobicContact CG-CD2 4.2Å; R201-W243 HydrophobicContact CG-CE3 3.97Å; R201-W243 HydrophobicContact CG-CG 4.28Å; R201-A244 WeakPolarHBondContact CA-O 3.17Å
202C98Very high95.6Very high0 Ų048.1 Ų48.10%026%0.262CS..EExtended strand (participates in β ladder)trans-96.8121.2175.1-175.20000109.1W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.82Å; C202-W243 CarbonylContact O-C 3.58Å; C202-W243 WeakPolarHBondContact O-CA 3.23Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.47Å; C202-A244 PolarHBondContact N-O 2.76Å; C202-A244 PolarHBondContact O-N 3.15Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.49Å; C202-C258 WeakPolarHBondContact SG-CB 3.3Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.11Å
203W98.3Very high95.9Very high47 Ų4747.1 Ų47.118%0.17825%0.247CC..EExtended strand (participates in β ladder)trans-104.8140.6-179.9-68.788.2000110.5T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.33Å; H187-W203 AromaticContact CD2-CD1 3.93Å; H187-W203 WeakPolarHBondContact CE1-CB 3.32Å; H187-W203 AromaticContact CE1-CD1 3.81Å; H187-W203 AromaticContact CE1-CG 3.49Å; H187-W203 VanDerWaalsContact CE1-CG 3.49Å; H187-W203 PolarHBondContact N-O 3.15Å; H187-W203 AromaticContact NE2-CD1 3.41Å; H187-W203 AromaticContact NE2-CG 3.58Å; H187-W203 AromaticContact NE2-NE1 3.98Å; H187-W203 PolarHBondContact O-N 3.33Å; T189-W203 PolarHBondContact OG1-NE1 3.26Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; W203-L205 HydrophobicContact CE3-CD2 3.97Å; W203-W243 HydrophobicContact CD2-CB 3.93Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.82Å; W203-W243 HydrophobicContact CE3-CG 4.13Å; W203-W243 HydrophobicContact CG-CB 4.36Å; W203-W243 AromaticContact CH2-CD1 3.64Å; W203-W243 HydrophobicContact CH2-CG 4.25Å; W203-W243 HydrophobicContact CZ3-CB 4.27Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.04Å
204A98.5Very high96.4Very high0 Ų043.1 Ų43.10%022%0.223CC..EExtended strand (participates in β ladder)trans-124121.4163.500000107.8P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.89Å; T186-A204 HydrophobicContact CG2-CB 4.48Å; A204-F207 HydrophobicContact CB-CD1 4.1Å; A204-F207 HydrophobicContact CB-CE1 3.89Å; A204-F207 WeakPolarHBondContact O-CE1 3.47Å; A204-I212 HydrophobicContact CB-CD1 3.69Å; A204-L214 HydrophobicContact CB-CD1 4.07Å; A204-L214 HydrophobicContact CB-CD2 4.2Å; A204-Q241 CarbonylContact O-C 3.57Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.31Å; A204-K242 PolarHBondContact N-O 3.25Å; A204-K242 PolarHBondContact O-N 2.93Å; A204-K242 VanDerWaalsContact O-O 3.07Å
205L98.3Very high96.7Very high47 Ų4742.6 Ų42.625%0.24622%0.218CC..EExtended strand (participates in β ladder)trans-127.4155.4-175.6-59179.5000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.03Å; K185-L205 PolarHBondContact O-N 2.99Å; W203-L205 HydrophobicContact CE3-CD2 3.97Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 2.93Å; L205-Q241 HydrophobicContact CD2-CB 3.56Å
206S97.6Very high97.2Very high38 Ų3835.5 Ų35.527%0.26618%0.18SC..EExtended strand (participates in β ladder)trans55.541.4170.6-55.30000114.1T239 F240S206-T239 WeakPolarHBondContact CA-OG1 3.14Å; S206-F240 PolarHBondContact N-O 3.34Å
207F98.2Very high97.5Very high0 Ų030.6 Ų30.60%016%0.157CC..EExtended strand (participates in β ladder)trans-107.4156.9177.660.2-90.7000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 VanDerWaalsContact O-CA 3.22Å; D182-F207 WeakPolarHBondContact O-CA 3.33Å; D182-F207 WeakPolarHBondContact O-CB 3.45Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.98Å; P184-F207 HydrophobicContact CB-CG 4.19Å; A204-F207 HydrophobicContact CB-CD1 4.1Å; A204-F207 HydrophobicContact CB-CE1 3.89Å; A204-F207 WeakPolarHBondContact O-CE1 3.47Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 2.93Å; F207-P209 WeakPolarHBondContact CD2-O 3.44Å; F207-I212 HydrophobicContact CD1-CD1 3.92Å; F207-I212 HydrophobicContact CD2-CB 4.31Å; F207-I212 HydrophobicContact CD2-CD1 4.02Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.6Å; F207-I212 HydrophobicContact CG-CD1 4.03Å; F207-I212 HydrophobicContact CZ-CB 4.11Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.53Å; F207-T232 HydrophobicContact CE2-CG2 4.09Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; F207-T239 WeakPolarHBondContact O-CA 3.43Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.26Å; F207-F240 HydrophobicContact CD2-CB 3.91Å; F207-F240 HydrophobicContact CE1-CB 4.23Å; F207-F240 WeakPolarHBondContact CE1-O 3.43Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 3.3Å; F207-F240 PolarHBondContact O-N 3.43Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.64Å
208Y97.5Very high97.6Very high4 Ų430 Ų302%0.01615%0.151CC..BIsolated β-bridgetrans-152.5135.4174179.8-86.1000109.4D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 4.2Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.3Å; T30-Y208 PolarHBondContact OG1-OH 3.3Å; T30-Y208 VanDerWaalsContact OG1-OH 3.06Å; R180-Y208 HydrophobicContact CG-CD1 3.97Å; R180-Y208 HydrophobicContact CG-CE1 4.4Å; R180-Y208 WeakPolarHBondContact O-CD1 3.23Å; T181-Y208 WeakPolarHBondContact CA-O 3.2Å; T181-Y208 WeakPolarHBondContact CG2-O 3.38Å; D182-Y208 PolarHBondContact N-O 2.89Å; D182-Y208 PolarHBondContact O-N 3.22Å; D182-Y208 VanDerWaalsContact O-N 3.11Å; Y208-G238 WeakPolarHBondContact CD2-O 3.41Å; Y208-F240 HydrophobicContact CD2-CD2 4.4Å; Y208-F240 AromaticContact CD2-CE2 3.96Å; Y208-F240 HydrophobicContact CD2-CE2 3.96Å; Y208-F240 HydrophobicContact CE2-CE2 4.4Å; Y208-H262 PolarHBondContact O-CE1 3.29Å
209P96.8Very high97.6Very high20 Ų2034.5 Ų34.513%0.1318%0.175CC..SBendcis-74.4179.73.831.7-37.1000113.4D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.33Å; F207-P209 WeakPolarHBondContact CD2-O 3.44Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.62Å; P209-H262 PolarHBondContact O-NE2 2.76Å
210A97.5Very high97.4Very high14 Ų1435.9 Ų35.912%0.11619%0.193CC..SBendtrans-69.5-25.3-175.300000113.8D29 I212 T232 F240D29-A210 HydrophobicContact CB-CB 4.3Å; D29-A210 VanDerWaalsContact OD2-CB 3.32Å; D29-A210 WeakPolarHBondContact OD2-CB 3.24Å; D29-A210 PolarHBondContact OD2-N 2.81Å; A210-I212 PolarHBondContact O-N 3.18Å; A210-I212 VanDerWaalsContact O-N 3.17Å; A210-T232 HydrophobicContact CB-CG2 4.27Å; A210-T232 WeakPolarHBondContact O-CG2 3.44Å; A210-F240 HydrophobicContact CB-CD1 3.7Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.73Å; A210-F240 HydrophobicContact CB-CZ 3.71Å
211E97.5Very high97.4Very high144 Ų14442.7 Ų42.767%0.67323%0.225SC*.  trans-64.2115.5179.4-172.259.1-147.100110.3P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.62Å; E211-H262 PolarHBondContact O-CD2 3.24Å
212I98.2Very high97.3Very high11 Ų1144.9 Ų44.96%0.05624%0.24CC..  trans-151.7142.9-178.7-164.3170.6000109.4P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.04Å; P184-I212 HydrophobicContact CG-CD1 4.1Å; A204-I212 HydrophobicContact CB-CD1 3.69Å; F207-I212 HydrophobicContact CD1-CD1 3.92Å; F207-I212 HydrophobicContact CD2-CB 4.31Å; F207-I212 HydrophobicContact CD2-CD1 4.02Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.42Å; F207-I212 HydrophobicContact CE2-CB 3.76Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.6Å; F207-I212 HydrophobicContact CG-CD1 4.03Å; F207-I212 HydrophobicContact CZ-CB 4.11Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.53Å; A210-I212 PolarHBondContact O-N 3.18Å; A210-I212 VanDerWaalsContact O-N 3.17Å; I212-L214 HydrophobicContact CB-CD1 4.49Å; I212-L214 HydrophobicContact CD1-CD1 3.67Å; I212-L214 HydrophobicContact CG1-CD1 3.64Å; I212-L214 HydrophobicContact CG2-CD1 4.13Å; I212-K242 HydrophobicContact CG2-CB 4.25Å; I212-K242 HydrophobicContact CG2-CD 3.57Å; I212-V260 HydrophobicContact CD1-CG1 4Å; I212-V260 HydrophobicContact CG1-CG1 4.33Å; I212-Q261 WeakPolarHBondContact CG1-O 3.08Å; I212-H262 HydrophobicContact CD1-CB 4.28Å; I212-H262 HydrophobicContact CG1-CB 4.05Å
213T98.1Very high97.2Very high58 Ų5846 Ų4636%0.35625%0.245SC..EExtended strand (participates in β ladder)trans-114.6123.5174.2-60.20000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.99Å; T213-V260 WeakPolarHBondContact O-CA 3.3Å; T213-Q261 PolarHBondContact N-O 2.64Å; T213-Q261 PolarHBondContact O-N 3.44Å
214L98.1Very high96.8Very high6 Ų648.9 Ų48.93%0.03127%0.269CS..EExtended strand (participates in β ladder)trans-117.3121.3172.2-86.461.4000108.2A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.07Å; A204-L214 HydrophobicContact CB-CD2 4.2Å; I212-L214 HydrophobicContact CB-CD1 4.49Å; I212-L214 HydrophobicContact CD1-CD1 3.67Å; I212-L214 HydrophobicContact CG1-CD1 3.64Å; I212-L214 HydrophobicContact CG2-CD1 4.13Å; L214-L229 HydrophobicContact CB-CD1 4.13Å; L214-K242 HydrophobicContact CD1-CD 4.27Å; L214-K242 HydrophobicContact CD2-CB 4.35Å; L214-K242 HydrophobicContact CD2-CG 4.39Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.29Å; L214-H259 WeakPolarHBondContact CA-O 3.41Å; L214-V260 HydrophobicContact CD1-CG1 4.08Å; L214-V260 HydrophobicContact CG-CG2 4.33Å
215T97.6Very high96.4Very high40 Ų4057.9 Ų57.925%0.24531%0.311CS..EExtended strand (participates in β ladder)trans-130150175.657.80000111.6T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.99Å; T215-C258 CarbonylContact O-C 3.55Å; T215-C258 WeakPolarHBondContact O-CA 3.44Å; T215-H259 PolarHBondContact N-O 2.87Å; T215-H259 PolarHBondContact O-N 3.49Å
216W98Very high96Very high2 Ų260.9 Ų60.91%0.00833%0.327CS..EExtended strand (participates in β ladder)trans-105.1136.8171.1-82.9104.1000110.1M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.21Å; M188-W216 HydrophobicContact CE-CZ2 4.07Å; M188-W216 HydrophobicContact CE-CZ3 3.89Å; L200-W216 HydrophobicContact CB-CH2 3.51Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 3.95Å; L200-W216 HydrophobicContact CD1-CZ3 4.22Å; L200-W216 HydrophobicContact CG-CH2 4.4Å; C202-W216 HydrophobicContact CB-CZ2 3.82Å; W216-Q223 HydrophobicContact CB-CB 4.2Å; W216-Q223 PolarHBondContact O-N 3.42Å; W216-A244 PolarHBondContact NE1-O 2.88Å; W216-V246 HydrophobicContact CD2-CB 4.37Å; W216-V246 HydrophobicContact CD2-CG1 3.58Å; W216-V246 HydrophobicContact CE3-CG1 3.86Å; W216-V246 HydrophobicContact CG-CB 4.19Å; W216-V246 HydrophobicContact CG-CG1 3.91Å; W216-V246 HydrophobicContact CH2-CG1 4.2Å; W216-V246 HydrophobicContact CZ2-CG1 4.04Å; W216-V246 HydrophobicContact CZ3-CG1 4.17Å; W216-T257 WeakPolarHBondContact CA-O 3.48Å; W216-T257 VanDerWaalsContact CE3-C 3.47Å; W216-C258 HydrophobicContact CD2-CB 4.23Å; W216-C258 HydrophobicContact CE3-CB 4.18Å; W216-C258 HydrophobicContact CH2-CB 4.26Å; W216-C258 HydrophobicContact CZ2-CB 4.22Å; W216-C258 HydrophobicContact CZ3-CB 4.19Å
217Q97.9Very high95.9Very high42 Ų4260.3 Ų60.320%0.19632%0.322CS..EExtended strand (participates in β ladder)trans-123.1147.3171.9-70.9-174.5-6.700110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 VanDerWaalsContact CA-O 3.24Å; Q217-E221 WeakPolarHBondContact CA-O 3.29Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.46Å; Q217-D222 PolarHBondContact NE2-OD1 3.34Å; Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.25Å; Q217-Y256 WeakPolarHBondContact O-CA 3.19Å; Q217-T257 PolarHBondContact N-O 3.37Å; Q217-T257 PolarHBondContact O-N 2.84Å; Q217-H259 PolarHBondContact OE1-CE1 2.82Å; Q217-H259 PolarHBondContact OE1-NE2 3.37Å
218R97.2Very high95.8Very high82 Ų8265.8 Ų65.831%0.30935%0.347SS..EExtended strand (participates in β ladder)trans-119.9118.1168.7174.3-179.2152.5176.9-11.8108.3G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 2.87Å; R218-E221 PolarHBondContact N-O 2.89Å; R218-E221 PolarHBondContact O-N 3.26Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; R218-R255 WeakPolarHBondContact CA-O 3.45Å; R218-R255 HydrophobicContact CG-CB 4.47Å; R218-Y256 HydrophobicContact CB-CD1 4.05Å; R218-Y256 HydrophobicContact CB-CE1 3.9Å; R218-Y256 HydrophobicContact CG-CE1 4.26Å; R218-Y256 HydrophobicContact CG-CE2 4.25Å
219D95.2Very high95.8Very high97 Ų9769.8 Ų69.852%0.51937%0.369SS..THydrogen-bonded Turntrans50.228.2-175-50-55.3000114.1R255D219-R255 PolarHBondContact N-O 2.88Å; D219-R255 WeakPolarHBondContact OD1-CB 3.36Å; D219-R255 IonicContact OD1-NE 3.23Å; D219-R255 PolarHBondContact OD1-NE 2.85Å; D219-R255 IonicContact OD2-CZ 3.08Å; D219-R255 IonicContact OD2-NE 2.83Å; D219-R255 PolarHBondContact OD2-NE 2.89Å; D219-R255 IonicContact OD2-NH2 2.61Å; D219-R255 PolarHBondContact OD2-NH2 3.11Å
220G92.2Very high95.8Very high50 Ų5070.5 Ų70.552%0.51537%0.373SS..THydrogen-bonded Turntrans92.9-3.1-177.200000115.7R218R218-G220 PolarHBondContact O-N 2.87Å
221E96.1Very high95.8Very high144 Ų14478 Ų7867%0.67341%0.405SS*.EExtended strand (participates in β ladder)trans-96.5128.3176.7-63.7-176.4172.400111.6Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 VanDerWaalsContact CA-O 3.24Å; Q217-E221 WeakPolarHBondContact CA-O 3.29Å; R218-E221 PolarHBondContact N-O 2.89Å; R218-E221 PolarHBondContact O-N 3.26Å; E221-Q223 PolarHBondContact O-NE2 2.92Å
222D96Very high95.8Very high96 Ų9673.3 Ų73.351%0.51339%0.386SS..EExtended strand (participates in β ladder)trans-62.6135.2-179.4-70.1-26.3000112.4Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.46Å; Q217-D222 PolarHBondContact NE2-OD1 3.34Å
223Q95.8Very high95.8Very high23 Ų2377.4 Ų77.411%0.10740%0.401CS..  trans-107.539.9-176.8-57.6-61.6-71.400112.1W216 R218 E221 Q225 D226 T227 Y256W216-Q223 HydrophobicContact CB-CB 4.2Å; W216-Q223 PolarHBondContact O-N 3.42Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; E221-Q223 PolarHBondContact O-NE2 2.92Å; Q223-Q225 VanDerWaalsContact C-N 3.32Å; Q223-Q225 PolarHBondContact O-N 2.95Å; Q223-D226 PolarHBondContact O-N 3.33Å; Q223-T227 WeakPolarHBondContact O-CB 3.27Å; Q223-T227 PolarHBondContact O-N 3.24Å; Q223-T227 VanDerWaalsContact O-N 3.12Å; Q223-T227 PolarHBondContact O-OG1 3.42Å; Q223-Y256 HydrophobicContact CG-CE1 4.36Å
224T90.6Very high95.7Very high108 Ų10879 Ų7966%0.66341%0.413SS*.THydrogen-bonded Turntrans-59.4-36.6-169.8-47.40000114
225Q91Very high95.7Very high190 Ų19081 Ų8189%0.88843%0.43SS*.THydrogen-bonded Turntrans-75.5-32.1-178.2-66-1756.200113.1Q223 T227Q223-Q225 VanDerWaalsContact C-N 3.32Å; Q223-Q225 PolarHBondContact O-N 2.95Å; Q225-T227 VanDerWaalsContact C-N 3.34Å
226D89.1Confident95.5Very high110 Ų11082.9 Ų82.959%0.58846%0.457SS*.THydrogen-bonded Turntrans-92.60.3-178.2-57.2-49.9000112.5Q223 V246Q223-D226 PolarHBondContact O-N 3.33Å; D226-V246 HydrophobicContact CB-CG2 4.49Å
227T95.4Very high95.2Very high25 Ų2587.8 Ų87.815%0.15348%0.483CS..EExtended strand (participates in β ladder)trans-94.3120.3179.7-64.20000110.8Q223 Q225 L229 A244 S245Q223-T227 WeakPolarHBondContact O-CB 3.27Å; Q223-T227 PolarHBondContact O-N 3.24Å; Q223-T227 VanDerWaalsContact O-N 3.12Å; Q223-T227 PolarHBondContact O-OG1 3.42Å; Q225-T227 VanDerWaalsContact C-N 3.34Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 3.05Å; T227-A244 HydrophobicContact CG2-CB 3.98Å; T227-S245 CarbonylContact C-O 3.56Å; T227-S245 WeakPolarHBondContact CA-O 3.48Å
228E96.8Very high95Very high115 Ų11587.7 Ų87.754%0.53749%0.493SS..EExtended strand (participates in β ladder)trans-78.7109.4162.5-173.8-174.7-175.800108.9W243 A244 S245E228-W243 HydrophobicContact CB-CZ3 4.29Å; E228-W243 VanDerWaalsContact CD-CH2 3.48Å; E228-W243 HydrophobicContact CG-CH2 3.96Å; E228-W243 HydrophobicContact CG-CZ3 3.87Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.43Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.48Å; E228-S245 PolarHBondContact N-O 3.08Å; E228-S245 PolarHBondContact O-N 3.11Å; E228-S245 PolarHBondContact OE2-OG 2.83Å
229L97Very high95Very high89 Ų8984.4 Ų84.447%0.46648%0.483SS..EExtended strand (participates in β ladder)trans-114120.5179-175.268.6000109.8L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.13Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 3.05Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V97.1Very high95.1Very high35 Ų3581 Ų8121%0.21246%0.463CS..PPolyproline II helixtrans-84.1153.5174.7-65.20000112.3K242 W243V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 VanDerWaalsContact O-CE 3.31Å; V230-K242 WeakPolarHBondContact O-CE 3.38Å; V230-K242 WeakPolarHBondContact O-CG 3.3Å; V230-K242 PolarHBondContact O-NZ 3.07Å; V230-W243 HydrophobicContact CB-CD2 4.48Å; V230-W243 HydrophobicContact CB-CZ2 4.37Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.24Å; V230-W243 HydrophobicContact CG1-CH2 3.5Å; V230-W243 VanDerWaalsContact CG1-CH2 3.5Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4Å; V230-W243 HydrophobicContact CG2-CD2 3.72Å; V230-W243 HydrophobicContact CG2-CE3 4.41Å; V230-W243 HydrophobicContact CG2-CG 3.74Å; V230-W243 HydrophobicContact CG2-CZ2 4.37Å; V230-W243 WeakPolarHBondContact CG2-O 3.4Å; V230-W243 PolarHBondContact N-O 2.88Å
231E97.1Very high95.4Very high172 Ų17280.7 Ų80.780%0.80445%0.448SS*.PPolyproline II helixtrans-57.2148.5167.6-67.7-175.3172.800111.3R233E231-R233 PolarHBondContact O-N 3.4Å
232T98.1Very high95.5Very high44 Ų4474.8 Ų74.827%0.2742%0.421SS..PPolyproline II helixtrans-68.4129.5174.3-56.70000108.4F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.09Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; A210-T232 HydrophobicContact CB-CG2 4.27Å; A210-T232 WeakPolarHBondContact O-CG2 3.44Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 3.45Å; T232-K242 PolarHBondContact OG1-NZ 2.8Å; T232-K242 VanDerWaalsContact OG1-NZ 3.13Å
233R97.4Very high95.6Very high97 Ų9771.5 Ų71.537%0.36640%0.401SS..EExtended strand (participates in β ladder)trans-126.2144.9-174.367.8-168.1-179.5-177.54.8111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 3.4Å; R233-F240 WeakPolarHBondContact O-CA 3.38Å; R233-Q241 HydrophobicContact CG-CG 3.54Å; R233-Q241 PolarHBondContact N-O 2.86Å; R233-Q241 WeakPolarHBondContact O-CG 3.16Å; R233-Q241 PolarHBondContact O-N 2.9Å
234P97.3Very high95.7Very high93 Ų9370.4 Ų70.460%0.60440%0.396SS*.EExtended strand (participates in β ladder)trans-68.3145.7177.928.6-34.6000111.1F240P234-F240 HydrophobicContact CB-CE1 4.29Å
235A96.6Very high96.1Very high48 Ų4865.4 Ų65.440%0.39737%0.365SS..  trans-89.2-16.2173.200000113T239A235-T239 PolarHBondContact N-O 3.07Å
236G93.6Very high96.4Very high78 Ų7856.5 Ų56.580%0.80432%0.324SS*.SBendtrans96.1-8.3178.900000114.9
237D92.9Very high96.7Very high105 Ų10554.8 Ų54.856%0.56132%0.317SS*.SBendtrans-104.913.4176.762.1-1.2000113T239D237-T239 WeakPolarHBondContact OD1-CB 3.34Å; D237-T239 PolarHBondContact OD1-N 3.35Å; D237-T239 PolarHBondContact OD1-OG1 2.8Å
238G92.4Very high96.8Very high40 Ų4053.6 Ų53.641%0.41231%0.31SS..SBendtrans85.92.5-173.600000114.4Y208Y208-G238 WeakPolarHBondContact CD2-O 3.41Å
239T97.1Very high96.7Very high13 Ų1350.2 Ų50.28%0.0830%0.298CS..  trans-106.1173.1172.273.30000112.4S206 F207 A235 D237S206-T239 WeakPolarHBondContact CA-OG1 3.14Å; F207-T239 WeakPolarHBondContact O-CA 3.43Å; A235-T239 PolarHBondContact N-O 3.07Å; D237-T239 WeakPolarHBondContact OD1-CB 3.34Å; D237-T239 PolarHBondContact OD1-N 3.35Å; D237-T239 PolarHBondContact OD1-OG1 2.8Å
240F98.3Very high96.5Very high25 Ų2548.5 Ų48.511%0.1129%0.293CS..EExtended strand (participates in β ladder)trans-120.8162.6-177.9-64.2-85.9000112.3D29 S206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.78Å; D29-F240 HydrophobicContact CB-CZ 3.66Å; S206-F240 PolarHBondContact N-O 3.34Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.26Å; F207-F240 HydrophobicContact CD2-CB 3.91Å; F207-F240 HydrophobicContact CE1-CB 4.23Å; F207-F240 WeakPolarHBondContact CE1-O 3.43Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 3.3Å; F207-F240 PolarHBondContact O-N 3.43Å; Y208-F240 HydrophobicContact CD2-CD2 4.4Å; Y208-F240 AromaticContact CD2-CE2 3.96Å; Y208-F240 HydrophobicContact CD2-CE2 3.96Å; Y208-F240 HydrophobicContact CE2-CE2 4.4Å; A210-F240 HydrophobicContact CB-CD1 3.7Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.73Å; A210-F240 HydrophobicContact CB-CZ 3.71Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 WeakPolarHBondContact O-CA 3.38Å; P234-F240 HydrophobicContact CB-CE1 4.29Å
241Q98.3Very high96.1Very high44 Ų4450 Ų5021%0.20632%0.316CS..EExtended strand (participates in β ladder)trans-141.1146.8174.345.5168.1-25.300110A204 L205 R233A204-Q241 CarbonylContact O-C 3.57Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.31Å; L205-Q241 HydrophobicContact CD2-CB 3.56Å; R233-Q241 HydrophobicContact CG-CG 3.54Å; R233-Q241 PolarHBondContact N-O 2.86Å; R233-Q241 WeakPolarHBondContact O-CG 3.16Å; R233-Q241 PolarHBondContact O-N 2.9Å
242K98.6Very high96Very high21 Ų2144.7 Ų44.79%0.09129%0.291CS..EExtended strand (participates in β ladder)trans-151.3154176.8-161.8-177-171.469.30109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.25Å; A204-K242 PolarHBondContact O-N 2.93Å; A204-K242 VanDerWaalsContact O-O 3.07Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; I212-K242 HydrophobicContact CG2-CB 4.25Å; I212-K242 HydrophobicContact CG2-CD 3.57Å; L214-K242 HydrophobicContact CD1-CD 4.27Å; L214-K242 HydrophobicContact CD2-CB 4.35Å; L214-K242 HydrophobicContact CD2-CG 4.39Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 VanDerWaalsContact O-CE 3.31Å; V230-K242 WeakPolarHBondContact O-CE 3.38Å; V230-K242 WeakPolarHBondContact O-CG 3.3Å; V230-K242 PolarHBondContact O-NZ 3.07Å; T232-K242 WeakPolarHBondContact OG1-CD 3.45Å; T232-K242 PolarHBondContact OG1-NZ 2.8Å; T232-K242 VanDerWaalsContact OG1-NZ 3.13Å
243W98.2Very high95.8Very high26 Ų2643.5 Ų43.510%0.09828%0.283CS..EExtended strand (participates in β ladder)trans-143.1157.4168.858.8-99.2000111.3R201 C202 W203 E228 V230 S245R201-W243 HydrophobicContact CG-CB 4.02Å; R201-W243 HydrophobicContact CG-CD2 4.2Å; R201-W243 HydrophobicContact CG-CE3 3.97Å; R201-W243 HydrophobicContact CG-CG 4.28Å; C202-W243 CarbonylContact O-C 3.58Å; C202-W243 WeakPolarHBondContact O-CA 3.23Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.47Å; W203-W243 HydrophobicContact CD2-CB 3.93Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.82Å; W203-W243 HydrophobicContact CE3-CG 4.13Å; W203-W243 HydrophobicContact CG-CB 4.36Å; W203-W243 AromaticContact CH2-CD1 3.64Å; W203-W243 HydrophobicContact CH2-CG 4.25Å; W203-W243 HydrophobicContact CZ3-CB 4.27Å; W203-W243 AromaticContact CZ3-CD1 3.35Å; W203-W243 HydrophobicContact CZ3-CG 4.04Å; E228-W243 HydrophobicContact CB-CZ3 4.29Å; E228-W243 VanDerWaalsContact CD-CH2 3.48Å; E228-W243 HydrophobicContact CG-CH2 3.96Å; E228-W243 HydrophobicContact CG-CZ3 3.87Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.43Å; V230-W243 HydrophobicContact CB-CD2 4.48Å; V230-W243 HydrophobicContact CB-CZ2 4.37Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.24Å; V230-W243 HydrophobicContact CG1-CH2 3.5Å; V230-W243 VanDerWaalsContact CG1-CH2 3.5Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4Å; V230-W243 HydrophobicContact CG2-CD2 3.72Å; V230-W243 HydrophobicContact CG2-CE3 4.41Å; V230-W243 HydrophobicContact CG2-CG 3.74Å; V230-W243 HydrophobicContact CG2-CZ2 4.37Å; V230-W243 WeakPolarHBondContact CG2-O 3.4Å; V230-W243 PolarHBondContact N-O 2.88Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.47Å
244A98.1Very high95.6Very high0 Ų043.5 Ų43.50%029%0.287CS..EExtended strand (participates in β ladder)trans-131.5132.6173.200000108.5R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.17Å; C202-A244 PolarHBondContact N-O 2.76Å; C202-A244 PolarHBondContact O-N 3.15Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.29Å; W216-A244 PolarHBondContact NE1-O 2.88Å; T227-A244 HydrophobicContact CG2-CB 3.98Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.48Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245S97.4Very high95.6Very high3 Ų343.6 Ų43.62%0.02128%0.275CS..EExtended strand (participates in β ladder)trans-125.7151.317449.40000113.6L200 T227 E228 W243L200-S245 CarbonylContact O-C 3.55Å; L200-S245 WeakPolarHBondContact O-CA 3.03Å; L200-S245 WeakPolarHBondContact O-CB 3.44Å; T227-S245 CarbonylContact C-O 3.56Å; T227-S245 WeakPolarHBondContact CA-O 3.48Å; E228-S245 PolarHBondContact N-O 3.08Å; E228-S245 PolarHBondContact O-N 3.11Å; E228-S245 PolarHBondContact OE2-OG 2.83Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.47Å
246V97.4Very high95.6Very high3 Ų341.7 Ų41.72%0.01826%0.258CS..EExtended strand (participates in β ladder)trans-134.9143177.162.50000108.7T199 L200 W216 D226 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.41Å; L200-V246 HydrophobicContact CB-CG1 4.38Å; L200-V246 PolarHBondContact N-O 3.01Å; L200-V246 PolarHBondContact O-N 3.12Å; W216-V246 HydrophobicContact CD2-CB 4.37Å; W216-V246 HydrophobicContact CD2-CG1 3.58Å; W216-V246 HydrophobicContact CE3-CG1 3.86Å; W216-V246 HydrophobicContact CG-CB 4.19Å; W216-V246 HydrophobicContact CG-CG1 3.91Å; W216-V246 HydrophobicContact CH2-CG1 4.2Å; W216-V246 HydrophobicContact CZ2-CG1 4.04Å; W216-V246 HydrophobicContact CZ3-CG1 4.17Å; D226-V246 HydrophobicContact CB-CG2 4.49Å; V246-V248 HydrophobicContact CG1-CG1 3.76Å; V246-V248 HydrophobicContact CG2-CG1 4.44Å; V246-Y256 HydrophobicContact CG1-CD1 4Å; V246-Y256 HydrophobicContact CG1-CE1 4.42Å; V246-Y256 HydrophobicContact CG2-CD1 4.35Å; V246-Y256 HydrophobicContact CG2-CE1 3.99Å
247V96.8Very high95.8Very high74 Ų7438.5 Ų38.545%0.44822%0.222SC..EExtended strand (participates in β ladder)trans-85.3128171-177.80000108.1E197E197-V247 HydrophobicContact CB-CG1 4.1Å; E197-V247 HydrophobicContact CG-CG1 4.32Å
248V96.1Very high96Very high1 Ų133.5 Ų33.51%0.00620%0.196CC..EExtended strand (participates in β ladder)trans-126.2145.3-175.8-51.80000110.3E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.26Å; A198-V248 HydrophobicContact CB-CG2 4.37Å; A198-V248 PolarHBondContact N-O 3.04Å; A198-V248 PolarHBondContact O-N 3.3Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.03Å; L200-V248 HydrophobicContact CG-CG1 4.21Å; L200-V248 HydrophobicContact CG-CG2 3.87Å; V246-V248 HydrophobicContact CG1-CG1 3.76Å; V246-V248 HydrophobicContact CG2-CG1 4.44Å; V248-E253 HydrophobicContact CG2-CG 3.94Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.71Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.65Å; V248-Y256 HydrophobicContact CG1-CE2 3.58Å; V248-Y256 HydrophobicContact CG1-CG 3.67Å
249P95.6Very high96.3Very high43 Ų4333.2 Ų33.228%0.27918%0.184SC..EExtended strand (participates in β ladder)trans-64.2138.6170.6-19.932.1000111.1H196 G251 Q252H196-P249 CarbonylContact O-C 3.48Å; H196-P249 WeakPolarHBondContact O-CA 3.48Å; P249-G251 PolarHBondContact O-N 3.24Å; P249-Q252 HydrophobicContact CB-CB 4.36Å; P249-Q252 HydrophobicContact CB-CG 4.15Å; P249-Q252 WeakPolarHBondContact O-CB 3.46Å; P249-Q252 PolarHBondContact O-N 2.83Å
250S91.4Very high96.4Very high53 Ų5332.6 Ų32.637%0.37118%0.18SC..THydrogen-bonded Turntrans-53.2130.4175.7-62.50000111.1D195 H196 E197 Q252 E253D195-S250 PolarHBondContact O-OG 3.32Å; D195-S250 VanDerWaalsContact O-OG 3.05Å; H196-S250 PolarHBondContact O-N 3.06Å; H196-S250 PolarHBondContact O-OG 2.87Å; E197-S250 PolarHBondContact N-OG 3.45Å; S250-Q252 VanDerWaalsContact C-N 3.31Å; S250-E253 WeakPolarHBondContact CA-OE1 3.19Å
251G90.1Very high96.4Very high67 Ų6736.2 Ų36.269%0.69120%0.197SC*.THydrogen-bonded Turntrans84.3-2.3-178.400000114.9P249 E253P249-G251 PolarHBondContact O-N 3.24Å; G251-E253 WeakPolarHBondContact CA-OE2 3.32Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 2.87Å; G251-E253 PolarHBondContact N-OE2 3.47Å
252Q94.3Very high96.3Very high61 Ų6135 Ų3529%0.28519%0.191SC..  trans-104.96.1175.3-60.8-167.841.200113.2P249 S250 Q254 R255 Y256P249-Q252 HydrophobicContact CB-CB 4.36Å; P249-Q252 HydrophobicContact CB-CG 4.15Å; P249-Q252 WeakPolarHBondContact O-CB 3.46Å; P249-Q252 PolarHBondContact O-N 2.83Å; S250-Q252 VanDerWaalsContact C-N 3.31Å; Q252-Q254 PolarHBondContact O-N 3.17Å; Q252-Q254 VanDerWaalsContact O-N 3.11Å; Q252-R255 WeakPolarHBondContact O-CB 3.39Å; Q252-R255 PolarHBondContact O-N 3.42Å; Q252-Y256 HydrophobicContact CB-CE2 4.48Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.41Å
253E94Very high96.2Very high18 Ų1840.9 Ų40.98%0.08422%0.219CC..G310 helixtrans-56.1-35.2-174.1-57.879.8-175.500112.2L200 V248 S250 G251 R255 Y256 W273L200-E253 HydrophobicContact CD1-CB 4.05Å; L200-E253 HydrophobicContact CD1-CG 4.42Å; L200-E253 HydrophobicContact CD2-CB 4.47Å; L200-E253 HydrophobicContact CD2-CG 4.25Å; V248-E253 HydrophobicContact CG2-CG 3.94Å; S250-E253 WeakPolarHBondContact CA-OE1 3.19Å; G251-E253 WeakPolarHBondContact CA-OE2 3.32Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 2.87Å; G251-E253 PolarHBondContact N-OE2 3.47Å; E253-R255 PolarHBondContact O-N 2.64Å; E253-Y256 PolarHBondContact O-N 3.2Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CD2 4.21Å; E253-W273 HydrophobicContact CB-CE3 3.34Å; E253-W273 HydrophobicContact CB-CZ3 3.77Å; E253-W273 HydrophobicContact CG-CD2 4.47Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.75Å
254Q93.8Very high96.1Very high97 Ų9740.6 Ų40.645%0.45322%0.224SC..G310 helixtrans-68.5-17.7-179.5-64.2-57-43.700114.3Q252 Y256 W273Q252-Q254 PolarHBondContact O-N 3.17Å; Q252-Q254 VanDerWaalsContact O-N 3.11Å; Q254-Y256 VanDerWaalsContact C-N 3.26Å; Q254-W273 PolarHBondContact NE2-O 3.12Å
255R95.9Very high96Very high96 Ų9641.8 Ų41.836%0.36223%0.231SC..G310 helixtrans-77.8-16.3174.9-63.3175.268.1176.810.4112.3R218 D219 Q252 E253R218-R255 WeakPolarHBondContact CA-O 3.45Å; R218-R255 HydrophobicContact CG-CB 4.47Å; D219-R255 PolarHBondContact N-O 2.88Å; D219-R255 WeakPolarHBondContact OD1-CB 3.36Å; D219-R255 IonicContact OD1-NE 3.23Å; D219-R255 PolarHBondContact OD1-NE 2.85Å; D219-R255 IonicContact OD2-CZ 3.08Å; D219-R255 IonicContact OD2-NE 2.83Å; D219-R255 PolarHBondContact OD2-NE 2.89Å; D219-R255 IonicContact OD2-NH2 2.61Å; D219-R255 PolarHBondContact OD2-NH2 3.11Å; Q252-R255 WeakPolarHBondContact O-CB 3.39Å; Q252-R255 PolarHBondContact O-N 3.42Å; E253-R255 PolarHBondContact O-N 2.64Å
256Y97Very high96Very high8 Ų848 Ų483%0.03127%0.27CS..EExtended strand (participates in β ladder)trans-98131.7-177-68.8-101.8000110.9Q217 R218 Q223 V246 V248 Q252 E253 Q254Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.25Å; Q217-Y256 WeakPolarHBondContact O-CA 3.19Å; R218-Y256 HydrophobicContact CB-CD1 4.05Å; R218-Y256 HydrophobicContact CB-CE1 3.9Å; R218-Y256 HydrophobicContact CG-CE1 4.26Å; R218-Y256 HydrophobicContact CG-CE2 4.25Å; Q223-Y256 HydrophobicContact CG-CE1 4.36Å; V246-Y256 HydrophobicContact CG1-CD1 4Å; V246-Y256 HydrophobicContact CG1-CE1 4.42Å; V246-Y256 HydrophobicContact CG2-CD1 4.35Å; V246-Y256 HydrophobicContact CG2-CE1 3.99Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.71Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.65Å; V248-Y256 HydrophobicContact CG1-CE2 3.58Å; V248-Y256 HydrophobicContact CG1-CG 3.67Å; Q252-Y256 HydrophobicContact CB-CE2 4.48Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.41Å; E253-Y256 PolarHBondContact O-N 3.2Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 VanDerWaalsContact C-N 3.26Å
257T97.7Very high95.9Very high10 Ų1055.6 Ų55.66%0.06130%0.303CS..EExtended strand (participates in β ladder)trans-124.1134.5175.845.70000110.5W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.48Å; W216-T257 VanDerWaalsContact CE3-C 3.47Å; Q217-T257 PolarHBondContact N-O 3.37Å; Q217-T257 PolarHBondContact O-N 2.84Å; T257-H259 PolarHBondContact OG1-NE2 2.84Å; T257-T270 HydrophobicContact CG2-CG2 3.82Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.32Å; T257-L271 WeakPolarHBondContact CA-O 3.5Å; T257-R272 HydrophobicContact CG2-CG 3.5Å; T257-R272 VanDerWaalsContact CG2-NE 3.31Å
258C98.1Very high96Very high0 Ų056 Ų560%031%0.307CS..EExtended strand (participates in β ladder)trans-93.4129.9168.4174.30000109.5C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.49Å; C202-C258 WeakPolarHBondContact SG-CB 3.3Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.11Å; T215-C258 CarbonylContact O-C 3.55Å; T215-C258 WeakPolarHBondContact O-CA 3.44Å; W216-C258 HydrophobicContact CD2-CB 4.23Å; W216-C258 HydrophobicContact CE3-CB 4.18Å; W216-C258 HydrophobicContact CH2-CB 4.26Å; W216-C258 HydrophobicContact CZ2-CB 4.22Å; W216-C258 HydrophobicContact CZ3-CB 4.19Å; C258-T270 CarbonylContact O-C 3.56Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 2.92Å; C258-L271 PolarHBondContact O-N 3.43Å
259H98Very high96Very high34 Ų3458.8 Ų58.816%0.15732%0.322CS..EExtended strand (participates in β ladder)trans-109.1129.1177.1-65.3-110000109.5L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.41Å; T215-H259 PolarHBondContact N-O 2.87Å; T215-H259 PolarHBondContact O-N 3.49Å; Q217-H259 PolarHBondContact OE1-CE1 2.82Å; Q217-H259 PolarHBondContact OE1-NE2 3.37Å; T257-H259 PolarHBondContact OG1-NE2 2.84Å; H259-L269 CarbonylContact C-O 3.57Å; H259-L269 VanDerWaalsContact CA-O 3.32Å; H259-L269 WeakPolarHBondContact CA-O 3.36Å; H259-T270 PolarHBondContact CE1-OG1 3.41Å; H259-T270 PolarHBondContact ND1-OG1 3.29Å
260V98.4Very high96.1Very high0 Ų060.5 Ų60.50%033%0.332CS..EExtended strand (participates in β ladder)trans-121.9120.6-178.4-174.50000109P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.96Å; T186-V260 HydrophobicContact CG2-CB 4.5Å; T186-V260 HydrophobicContact CG2-CG1 4.27Å; T186-V260 HydrophobicContact CG2-CG2 4.09Å; I212-V260 HydrophobicContact CD1-CG1 4Å; I212-V260 HydrophobicContact CG1-CG1 4.33Å; T213-V260 WeakPolarHBondContact O-CA 3.3Å; L214-V260 HydrophobicContact CD1-CG1 4.08Å; L214-V260 HydrophobicContact CG-CG2 4.33Å; V260-L265 HydrophobicContact CG1-CD1 4.16Å; V260-P268 WeakPolarHBondContact O-CA 3.5Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 2.83Å; V260-L269 PolarHBondContact O-N 2.86Å; V260-L271 HydrophobicContact CG2-CD1 4.05Å
261Q98.4Very high96.3Very high102 Ų10259.6 Ų59.648%0.47732%0.323SS..EExtended strand (participates in β ladder)trans-116.3128173.5-51.8-177.727.200109.1I212 T213 P268I212-Q261 WeakPolarHBondContact CG1-O 3.08Å; T213-Q261 PolarHBondContact N-O 2.64Å; T213-Q261 PolarHBondContact O-N 3.44Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.19Å
262H98.1Very high96.5Very high17 Ų1763.8 Ų63.88%0.07932%0.318CS..  trans-154.6146.6-179.4-173.8-99.6000108.7D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.31Å; D182-H262 VanDerWaalsContact O-CE1 3.26Å; P184-H262 HydrophobicContact CG-CB 4.06Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.64Å; Y208-H262 PolarHBondContact O-CE1 3.29Å; P209-H262 PolarHBondContact O-NE2 2.76Å; E211-H262 PolarHBondContact O-CD2 3.24Å; I212-H262 HydrophobicContact CD1-CB 4.28Å; I212-H262 HydrophobicContact CG1-CB 4.05Å; H262-G264 PolarHBondContact ND1-N 3.34Å; H262-G264 PolarHBondContact O-N 3.06Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.47Å; H262-L265 PolarHBondContact O-N 3.16Å
263E95.6Very high96.4Very high146 Ų14663 Ų6368%0.68231%0.312SS*.THydrogen-bonded Turntrans-59.5-30.7-179.5-173.7177.4174.100112.7T181 L265T181-E263 HydrophobicContact CG2-CB 3.91Å; T181-E263 HydrophobicContact CG2-CG 3.99Å; E263-L265 PolarHBondContact O-N 3.28Å
264G95.1Very high96Very high20 Ų2069.9 Ų69.921%0.20635%0.345CS..THydrogen-bonded Turntrans-74.2-8.917900000113.8A183 H262A183-G264 WeakPolarHBondContact CB-O 3.26Å; H262-G264 PolarHBondContact ND1-N 3.34Å; H262-G264 PolarHBondContact O-N 3.06Å
265L97.5Very high95.3Very high25 Ų2569.1 Ų69.113%0.13135%0.348CS..  trans-94.8127.3177.7-65.9170.3000110.4A183 P184 V260 H262 E263 K267 L269A183-L265 HydrophobicContact CB-CD2 4.03Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.38Å; P184-L265 HydrophobicContact CG-CG 4.17Å; V260-L265 HydrophobicContact CG1-CD1 4.16Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.47Å; H262-L265 PolarHBondContact O-N 3.16Å; E263-L265 PolarHBondContact O-N 3.28Å; L265-K267 WeakPolarHBondContact CB-O 3.35Å; L265-K267 PolarHBondContact O-N 3.45Å; L265-L269 HydrophobicContact CD1-CD1 3.96Å; L265-L269 HydrophobicContact CD1-CG 3.86Å; L265-L269 HydrophobicContact CD2-CD1 3.61Å; L265-L269 HydrophobicContact CD2-CD2 4.46Å; L265-L269 HydrophobicContact CD2-CG 3.86Å; L265-L269 HydrophobicContact CG-CD1 4.45Å; L265-L269 HydrophobicContact CG-CG 4.46Å
266P96.3Very high93.7Very high132 Ų13269.5 Ų69.586%0.85737%0.365SS*.SBendtrans-65.4-25.5176.627.2-34.8000112.3
267K96.7Very high91.4Very high163 Ų16374.6 Ų74.671%0.70940%0.402SS*.SBendtrans-146.6149.7173-63.8-175.9-177.4178.30109L265 L269L265-K267 WeakPolarHBondContact CB-O 3.35Å; L265-K267 PolarHBondContact O-N 3.45Å; K267-L269 PolarHBondContact O-N 3.2Å
268P97.2Very high89Confident82 Ų8281.8 Ų81.853%0.53244%0.435SS..  trans-50.8139.4171.7-28.336.5000112.1V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.5Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.19Å
269L97.4Very high86.3Confident60 Ų6087.1 Ų87.131%0.31447%0.469SS..EExtended strand (participates in β ladder)trans-90.7142.4174.5-64.8176.8000110T186 H259 V260 L265 K267T186-L269 HydrophobicContact CG2-CD1 4.25Å; H259-L269 CarbonylContact C-O 3.57Å; H259-L269 VanDerWaalsContact CA-O 3.32Å; H259-L269 WeakPolarHBondContact CA-O 3.36Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 2.83Å; V260-L269 PolarHBondContact O-N 2.86Å; L265-L269 HydrophobicContact CD1-CD1 3.96Å; L265-L269 HydrophobicContact CD1-CG 3.86Å; L265-L269 HydrophobicContact CD2-CD1 3.61Å; L265-L269 HydrophobicContact CD2-CD2 4.46Å; L265-L269 HydrophobicContact CD2-CG 3.86Å; L265-L269 HydrophobicContact CG-CD1 4.45Å; L265-L269 HydrophobicContact CG-CG 4.46Å; K267-L269 PolarHBondContact O-N 3.2Å
270T97.3Very high84Confident80 Ų8091.8 Ų91.849%0.49150%0.5SS..EExtended strand (participates in β ladder)trans-121.4117.8169.7-59.80000108.2T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.82Å; C258-T270 CarbonylContact O-C 3.56Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; H259-T270 PolarHBondContact CE1-OG1 3.41Å; H259-T270 PolarHBondContact ND1-OG1 3.29Å
271L96.1Very high81.8Confident34 Ų3497 Ų9718%0.17853%0.527CS..EExtended strand (participates in β ladder)trans-109.2137.9-176.4-58.8160.7000109.2T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.07Å; M188-L271 HydrophobicContact CG-CB 4.31Å; M188-L271 HydrophobicContact SD-CB 3.68Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.32Å; T257-L271 WeakPolarHBondContact CA-O 3.5Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 2.92Å; C258-L271 PolarHBondContact O-N 3.43Å; V260-L271 HydrophobicContact CG2-CD1 4.05Å
272R94.2Very high79.6Confident155 Ų15596.4 Ų96.459%0.58553%0.532SS*.EExtended strand (participates in β ladder)trans-118.6149.8168.3-72.7-175.4-179.9159.50.1108.8T257 E274T257-R272 HydrophobicContact CG2-CG 3.5Å; T257-R272 VanDerWaalsContact CG2-NE 3.31Å; R272-E274 PolarHBondContact O-N 3.41Å
273W92.6Very high77.7Confident44 Ų44101.2 Ų101.217%0.16756%0.557CS.*  trans-68.1124.8175.1173.564.6000109.3M188 H190 L200 E253 Q254 P275M188-W273 HydrophobicContact CE-CB 3.88Å; M188-W273 HydrophobicContact SD-CB 4.44Å; M188-W273 PolarHBondContact SD-N 3.24Å; M188-W273 VanDerWaalsContact SD-N 3.38Å; H190-W273 HydrophobicContact CB-CZ2 4.08Å; H190-W273 VanDerWaalsContact CB-NE1 3.28Å; H190-W273 AromaticContact CD2-CE2 3.96Å; H190-W273 AromaticContact CD2-CZ2 3.84Å; H190-W273 AromaticContact CG-CE2 3.89Å; H190-W273 AromaticContact CG-CZ2 3.82Å; H190-W273 AromaticContact CG-NE1 3.99Å; L200-W273 HydrophobicContact CD1-CB 4.35Å; L200-W273 HydrophobicContact CD2-CB 3.98Å; L200-W273 HydrophobicContact CD2-CD2 4.3Å; L200-W273 HydrophobicContact CD2-CG 3.86Å; E253-W273 HydrophobicContact CB-CD2 4.21Å; E253-W273 HydrophobicContact CB-CE3 3.34Å; E253-W273 HydrophobicContact CB-CZ3 3.77Å; E253-W273 HydrophobicContact CG-CD2 4.47Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.75Å; Q254-W273 PolarHBondContact NE2-O 3.12Å; W273-P275 HydrophobicContact CE3-CG 4.37Å; W273-P275 HydrophobicContact CH2-CB 4.16Å; W273-P275 HydrophobicContact CH2-CG 3.83Å; W273-P275 HydrophobicContact CZ2-CB 4.15Å; W273-P275 HydrophobicContact CZ2-CG 4.18Å; W273-P275 HydrophobicContact CZ3-CG 3.92Å
274E84.8Confident75.8Confident163 Ų16399.9 Ų99.976%0.76256%0.559SS**  trans-107.1124.8169.8-71.5-177.217400108.5R272 S276R272-E274 PolarHBondContact O-N 3.41Å; E274-S276 PolarHBondContact O-N 3.2Å
275P78.6Confident74Confident80 Ų80101.1 Ų101.152%0.51957%0.572SS.*  trans-57.3126171.7-18.628.6000108.7W273 S277W273-P275 HydrophobicContact CE3-CG 4.37Å; W273-P275 HydrophobicContact CH2-CB 4.16Å; W273-P275 HydrophobicContact CH2-CG 3.83Å; W273-P275 HydrophobicContact CZ2-CB 4.15Å; W273-P275 HydrophobicContact CZ2-CG 4.18Å; W273-P275 HydrophobicContact CZ3-CG 3.92Å; P275-S277 PolarHBondContact O-N 2.92Å
276S62.9Low72.5Confident105 Ų105104.4 Ų104.473%0.73459%0.588SS**  trans-60.7113.917859.40000109.1E274 Q278E274-S276 PolarHBondContact O-N 3.2Å; S276-Q278 PolarHBondContact O-N 3.23Å
277S48.3Very low71.2Confident114 Ų114102.9 Ų102.980%0.79757%0.572SS**  trans-74.670.1166.657.10000107.9P275 P279P275-S277 PolarHBondContact O-N 2.92Å; S277-P279 WeakPolarHBondContact O-CD 3.45Å
278Q46.8Very low69.8Low162 Ų16297.5 Ų97.576%0.75756%0.558SS**  trans-63.4116.8156.4-81.8-170.1-21.300105.5S276 T280S276-Q278 PolarHBondContact O-N 3.23Å; Q278-T280 PolarHBondContact O-N 3.46Å
279P41.7Very low68.7Low111 Ų11195.1 Ų95.172%0.72155%0.548SS*.  trans-61.6111.1170.625-29.8000105.7S277 I281S277-P279 WeakPolarHBondContact O-CD 3.45Å; P279-I281 PolarHBondContact O-N 3.24Å
280T49.8Very low67.8Low132 Ų13297.9 Ų97.981%0.8156%0.563SS**  trans-61.688.8164.4-41.90000105.1Q278 P282Q278-T280 PolarHBondContact O-N 3.46Å; T280-P282 VanDerWaalsContact O-CD 3.28Å; T280-P282 WeakPolarHBondContact O-CD 3.46Å
281I52Low66.8Low110 Ų11098.7 Ų98.756%0.56457%0.567SS**  trans-51118.1168.9-63175.2000103.8P279 I283 I286P279-I281 PolarHBondContact O-N 3.24Å; I281-I283 PolarHBondContact O-N 3.39Å; I281-I286 HydrophobicContact CG2-CD1 3.75Å
282P52.1Low65.8Low89 Ų89102.8 Ų102.858%0.57859%0.589SS**  trans-72.487.9-17528.1-31.8000106.9T280 V284 G285 I286T280-P282 VanDerWaalsContact O-CD 3.28Å; T280-P282 WeakPolarHBondContact O-CD 3.46Å; P282-V284 PolarHBondContact O-N 2.97Å; P282-V284 VanDerWaalsContact O-N 3.08Å; P282-G285 PolarHBondContact O-N 3.44Å; P282-I286 PolarHBondContact O-N 3.49Å
283I58.6Low64.8Low119 Ų119102.9 Ų102.961%0.6159%0.594SS**Hα-helixtrans-52.9-32.3177.3-67168.8000109.3I281 G285 I286 I287I281-I283 PolarHBondContact O-N 3.39Å; I283-G285 PolarHBondContact O-N 2.94Å; I283-I286 PolarHBondContact O-N 2.97Å; I283-I287 HydrophobicContact CG2-CD1 3.76Å; I283-I287 HydrophobicContact CG2-CG1 4.38Å; I283-I287 VanDerWaalsContact O-CG1 3.28Å; I283-I287 WeakPolarHBondContact O-CG1 3.35Å; I283-I287 PolarHBondContact O-N 2.83Å
284V55.3Low64Low118 Ų118102.7 Ų102.772%0.71561%0.605SS**Hα-helixtrans-62.8-39.3174.8-174.40000112.8P282 I287 A288P282-V284 PolarHBondContact O-N 2.97Å; P282-V284 VanDerWaalsContact O-N 3.08Å; V284-I287 PolarHBondContact O-N 3.36Å; V284-A288 WeakPolarHBondContact O-CB 3.16Å; V284-A288 PolarHBondContact O-N 3.09Å
285G58.6Low63.6Low46 Ų4698 Ų9847%0.47460%0.595SS.*Hα-helixtrans-69.3-36.1178.700000112.8P282 I283 G289P282-G285 PolarHBondContact O-N 3.44Å; I283-G285 PolarHBondContact O-N 2.94Å; G285-G289 PolarHBondContact O-N 3.03Å
286I65.8Low63.6Low94 Ų9499.2 Ų99.248%0.48260%0.6SS.*Hα-helixtrans-70.5-42.3176-60.7175.4000110.5I281 P282 I283 G289 L290I281-I286 HydrophobicContact CG2-CD1 3.75Å; P282-I286 PolarHBondContact O-N 3.49Å; I283-I286 PolarHBondContact O-N 2.97Å; I286-G289 PolarHBondContact O-N 2.84Å; I286-L290 HydrophobicContact CG2-CD1 3.96Å; I286-L290 HydrophobicContact CG2-CG 4.47Å; I286-L290 WeakPolarHBondContact O-CB 3.48Å; I286-L290 WeakPolarHBondContact O-CG 3.37Å; I286-L290 PolarHBondContact O-N 3.08Å
287I67.6Low64.2Low99 Ų99101.1 Ų101.151%0.50860%0.596SS.*Hα-helixtrans-64.5-46.7177.1-67.2169000110.9I283 V284 G289 L290 V291I283-I287 HydrophobicContact CG2-CD1 3.76Å; I283-I287 HydrophobicContact CG2-CG1 4.38Å; I283-I287 VanDerWaalsContact O-CG1 3.28Å; I283-I287 WeakPolarHBondContact O-CG1 3.35Å; I283-I287 PolarHBondContact O-N 2.83Å; V284-I287 PolarHBondContact O-N 3.36Å; I287-G289 VanDerWaalsContact C-N 3.31Å; I287-G289 PolarHBondContact O-N 3.44Å; I287-L290 PolarHBondContact O-N 3.44Å; I287-V291 HydrophobicContact CG2-CG2 4.36Å; I287-V291 VanDerWaalsContact O-CG2 3.29Å; I287-V291 WeakPolarHBondContact O-CG2 3.16Å; I287-V291 PolarHBondContact O-N 3.36Å
288A68.6Low65.5Low50 Ų5098.3 Ų98.341%0.41358%0.58SS.*Hα-helixtrans-60.9-41.6176.800000111.9V284 V291 L292V284-A288 WeakPolarHBondContact O-CB 3.16Å; V284-A288 PolarHBondContact O-N 3.09Å; A288-V291 PolarHBondContact O-N 3.29Å; A288-L292 WeakPolarHBondContact O-CB 3.23Å; A288-L292 WeakPolarHBondContact O-CG 3.44Å; A288-L292 PolarHBondContact O-N 2.92Å
289G72.9Confident66.8Low32 Ų3292.7 Ų92.733%0.3357%0.565SS.*Hα-helixtrans-60.9-45.917500000112.9G285 I286 I287 L292 F293G285-G289 PolarHBondContact O-N 3.03Å; I286-G289 PolarHBondContact O-N 2.84Å; I287-G289 VanDerWaalsContact C-N 3.31Å; I287-G289 PolarHBondContact O-N 3.44Å; G289-L292 PolarHBondContact O-N 2.69Å; G289-F293 WeakPolarHBondContact O-CB 3.25Å; G289-F293 PolarHBondContact O-N 3.13Å
290L78.8Confident68.5Low119 Ų11990.2 Ų90.262%0.62355%0.554SS**Hα-helixtrans-67-38.7178.5-75.2169.4000112.9I286 I287 F293 G294I286-L290 HydrophobicContact CG2-CD1 3.96Å; I286-L290 HydrophobicContact CG2-CG 4.47Å; I286-L290 WeakPolarHBondContact O-CB 3.48Å; I286-L290 WeakPolarHBondContact O-CG 3.37Å; I286-L290 PolarHBondContact O-N 3.08Å; I287-L290 PolarHBondContact O-N 3.44Å; L290-F293 PolarHBondContact O-N 2.9Å; L290-G294 PolarHBondContact O-N 3.22Å
291V77.1Confident69.7Low97 Ų9787.4 Ų87.459%0.58854%0.536SS*.Hα-helixtrans-65.5-44.1176.2171.70000110.7I287 A288 G294 A295I287-V291 HydrophobicContact CG2-CG2 4.36Å; I287-V291 VanDerWaalsContact O-CG2 3.29Å; I287-V291 WeakPolarHBondContact O-CG2 3.16Å; I287-V291 PolarHBondContact O-N 3.36Å; A288-V291 PolarHBondContact O-N 3.29Å; V291-G294 PolarHBondContact O-N 3.42Å; V291-A295 WeakPolarHBondContact O-CB 3.3Å; V291-A295 PolarHBondContact O-N 3.38Å
292L73.9Confident70.9Confident120 Ų12086.7 Ų86.763%0.62854%0.537SS*.Hα-helixtrans-63.6-45175.9-77.7166000111.6A288 G289 G294 A295 V296A288-L292 WeakPolarHBondContact O-CB 3.23Å; A288-L292 WeakPolarHBondContact O-CG 3.44Å; A288-L292 PolarHBondContact O-N 2.92Å; G289-L292 PolarHBondContact O-N 2.69Å; L292-G294 PolarHBondContact O-N 2.87Å; L292-A295 PolarHBondContact O-N 3.04Å; L292-V296 VanDerWaalsContact O-CG2 3.32Å; L292-V296 WeakPolarHBondContact O-CG2 3.37Å; L292-V296 PolarHBondContact O-N 3.4Å
293F74.2Confident71.9Confident156 Ų15685.3 Ų85.368%0.68453%0.533SS*.Hα-helixtrans-61.6-44.5176.4-119.2-88.3000111.7G289 L290 A295 V296 F297G289-F293 WeakPolarHBondContact O-CB 3.25Å; G289-F293 PolarHBondContact O-N 3.13Å; L290-F293 PolarHBondContact O-N 2.9Å; F293-A295 PolarHBondContact O-N 2.89Å; F293-V296 PolarHBondContact O-N 2.72Å; F293-F297 WeakPolarHBondContact O-CB 3.45Å; F293-F297 PolarHBondContact O-N 3.1Å
294G75.3Confident72.5Confident40 Ų4082.1 Ų82.141%0.41253%0.525SS..Hα-helixtrans-60.5-42.9176.500000112.7L290 V291 L292 F297 A298L290-G294 PolarHBondContact O-N 3.22Å; V291-G294 PolarHBondContact O-N 3.42Å; L292-G294 PolarHBondContact O-N 2.87Å; G294-F297 PolarHBondContact O-N 2.91Å; G294-A298 VanDerWaalsContact O-CB 3.3Å; G294-A298 WeakPolarHBondContact O-CB 3.2Å; G294-A298 PolarHBondContact O-N 2.97Å
295A76.8Confident73.4Confident66 Ų6680.5 Ų80.555%0.54551%0.514SS..Hα-helixtrans-65.9-42.9177.800000112.5V291 L292 F293 G299V291-A295 WeakPolarHBondContact O-CB 3.3Å; V291-A295 PolarHBondContact O-N 3.38Å; L292-A295 PolarHBondContact O-N 3.04Å; F293-A295 PolarHBondContact O-N 2.89Å; A295-G299 PolarHBondContact O-N 3.39Å
296V78.3Confident74Confident104 Ų10487.6 Ų87.663%0.6353%0.527SS*.Hα-helixtrans-64.2-43.8176.3172.80000110.7L292 F293 G299 A300L292-V296 VanDerWaalsContact O-CG2 3.32Å; L292-V296 WeakPolarHBondContact O-CG2 3.37Å; L292-V296 PolarHBondContact O-N 3.4Å; F293-V296 PolarHBondContact O-N 2.72Å; V296-G299 PolarHBondContact O-N 3.39Å; V296-A300 WeakPolarHBondContact O-CB 3.36Å; V296-A300 PolarHBondContact O-N 2.73Å
297F75.5Confident74.2Confident145 Ų14592.8 Ų92.864%0.63654%0.541SS*.Hα-helixtrans-65.8-44.2180-145.6-89.6000111.5F293 G294 G299 A300 V301F293-F297 WeakPolarHBondContact O-CB 3.45Å; F293-F297 PolarHBondContact O-N 3.1Å; G294-F297 PolarHBondContact O-N 2.91Å; F297-G299 PolarHBondContact O-N 3.24Å; F297-A300 PolarHBondContact O-N 3.27Å; F297-V301 HydrophobicContact CD1-CG2 4.12Å; F297-V301 HydrophobicContact CE1-CG2 4.29Å; F297-V301 VanDerWaalsContact O-CG2 3.29Å; F297-V301 WeakPolarHBondContact O-CG2 3.41Å; F297-V301 PolarHBondContact O-N 3.32Å
298A75.1Confident74.1Confident56 Ų5697.6 Ų97.646%0.46355%0.552SS.*Hα-helixtrans-61-44.2174.200000111.6G294 A300 V301 V302G294-A298 VanDerWaalsContact O-CB 3.3Å; G294-A298 WeakPolarHBondContact O-CB 3.2Å; G294-A298 PolarHBondContact O-N 2.97Å; A298-A300 PolarHBondContact O-N 2.99Å; A298-V301 PolarHBondContact O-N 3.06Å; A298-V302 VanDerWaalsContact O-CG2 3.29Å; A298-V302 WeakPolarHBondContact O-CG2 2.89Å; A298-V302 PolarHBondContact O-N 3.34Å
299G74.6Confident73.7Confident43 Ų43104.6 Ų104.644%0.44357%0.568SS.*Hα-helixtrans-59.8-44.4175.200000112.9A295 V296 F297 V302 A303A295-G299 PolarHBondContact O-N 3.39Å; V296-G299 PolarHBondContact O-N 3.39Å; F297-G299 PolarHBondContact O-N 3.24Å; G299-V302 PolarHBondContact O-N 2.92Å; G299-A303 WeakPolarHBondContact O-CB 3.42Å; G299-A303 PolarHBondContact O-N 2.74Å
300A76.9Confident72.8Confident59 Ų59111.3 Ų111.349%0.48859%0.588SS.*Hα-helixtrans-64.4-41.9177.500000112.3V296 F297 A298 A303 A304V296-A300 WeakPolarHBondContact O-CB 3.36Å; V296-A300 PolarHBondContact O-N 2.73Å; F297-A300 PolarHBondContact O-N 3.27Å; A298-A300 PolarHBondContact O-N 2.99Å; A300-A303 PolarHBondContact O-N 3.17Å; A300-A304 WeakPolarHBondContact O-CB 3.45Å; A300-A304 PolarHBondContact O-N 3.47Å
301V76.8Confident71.6Confident74 Ų74109 Ų10945%0.44858%0.582SS.*Hα-helixtrans-64-45176171.80000110.8F297 A298 A303 A304 V305F297-V301 HydrophobicContact CD1-CG2 4.12Å; F297-V301 HydrophobicContact CE1-CG2 4.29Å; F297-V301 VanDerWaalsContact O-CG2 3.29Å; F297-V301 WeakPolarHBondContact O-CG2 3.41Å; F297-V301 PolarHBondContact O-N 3.32Å; A298-V301 PolarHBondContact O-N 3.06Å; V301-A303 VanDerWaalsContact C-N 3.34Å; V301-A303 PolarHBondContact O-N 2.91Å; V301-A304 PolarHBondContact O-N 2.95Å; V301-V305 HydrophobicContact CG1-CG2 4.34Å; V301-V305 WeakPolarHBondContact O-CB 3.37Å; V301-V305 VanDerWaalsContact O-CG2 3.29Å; V301-V305 WeakPolarHBondContact O-CG2 3.41Å; V301-V305 PolarHBondContact O-N 2.99Å
302V76Confident70.4Confident94 Ų94108.4 Ų108.457%0.5758%0.582SS**Hα-helixtrans-61.5-43.4176.8172.20000110.9A298 G299 V305 R306A298-V302 VanDerWaalsContact O-CG2 3.29Å; A298-V302 WeakPolarHBondContact O-CG2 2.89Å; A298-V302 PolarHBondContact O-N 3.34Å; G299-V302 PolarHBondContact O-N 2.92Å; V302-V305 PolarHBondContact O-N 3.5Å; V302-R306 VanDerWaalsContact O-CB 3.32Å; V302-R306 WeakPolarHBondContact O-CB 3.35Å; V302-R306 PolarHBondContact O-N 2.9Å
303A72.5Confident69.1Low60 Ų60110 Ų11050%0.49659%0.591SS.*Hα-helixtrans-62.8-44.6176.400000112.2G299 A300 V301 R306 W307G299-A303 WeakPolarHBondContact O-CB 3.42Å; G299-A303 PolarHBondContact O-N 2.74Å; A300-A303 PolarHBondContact O-N 3.17Å; V301-A303 VanDerWaalsContact C-N 3.34Å; V301-A303 PolarHBondContact O-N 2.91Å; A303-R306 PolarHBondContact O-N 3.2Å; A303-W307 WeakPolarHBondContact O-CB 3.47Å; A303-W307 PolarHBondContact O-N 3.06Å
304A73.2Confident67.8Low53 Ų53112.7 Ų112.744%0.43860%0.597SS.*Hα-helixtrans-64.7-41.8178.100000112.5A300 V301 W307 R308A300-A304 WeakPolarHBondContact O-CB 3.45Å; A300-A304 PolarHBondContact O-N 3.47Å; V301-A304 PolarHBondContact O-N 2.95Å; A304-W307 PolarHBondContact O-N 3.35Å; A304-R308 PolarHBondContact O-N 3.11Å
305V72.8Confident66Low83 Ų83120.7 Ų120.750%0.50362%0.62SS.*Hα-helixtrans-64.2-42.1175.5170.10000110.8V301 V302 W307 R308 R309V301-V305 HydrophobicContact CG1-CG2 4.34Å; V301-V305 WeakPolarHBondContact O-CB 3.37Å; V301-V305 VanDerWaalsContact O-CG2 3.29Å; V301-V305 WeakPolarHBondContact O-CG2 3.41Å; V301-V305 PolarHBondContact O-N 2.99Å; V302-V305 PolarHBondContact O-N 3.5Å; V305-W307 VanDerWaalsContact C-N 3.34Å; V305-R308 PolarHBondContact O-N 3.01Å; V305-R309 PolarHBondContact O-N 3.22Å
306R71.3Confident64Low196 Ų196121.5 Ų121.574%0.7464%0.635SS**Hα-helixtrans-67.2-36178.3-151.2177.5173.8114.20.1111.7V302 A303 K310V302-R306 VanDerWaalsContact O-CB 3.32Å; V302-R306 WeakPolarHBondContact O-CB 3.35Å; V302-R306 PolarHBondContact O-N 2.9Å; A303-R306 PolarHBondContact O-N 3.2Å; R306-K310 PolarHBondContact O-N 2.66Å; R306-K310 VanDerWaalsContact O-N 3.11Å
307W70Confident61.9Low203 Ų203120.4 Ų120.477%0.76965%0.645SS**Hα-helixtrans-66.8-45.2172.3-167-1.1000111.5A303 A304 V305 R309 K310 S311A303-W307 WeakPolarHBondContact O-CB 3.47Å; A303-W307 PolarHBondContact O-N 3.06Å; A304-W307 PolarHBondContact O-N 3.35Å; V305-W307 VanDerWaalsContact C-N 3.34Å; W307-R309 VanDerWaalsContact C-N 3.34Å; W307-R309 PolarHBondContact O-N 3.12Å; W307-K310 PolarHBondContact O-N 3.03Å; W307-K310 VanDerWaalsContact O-N 3.08Å; W307-S311 PolarHBondContact O-N 3.13Å; W307-S311 PolarHBondContact O-OG 2.81Å
308R66Low59.8Low199 Ų199119.5 Ų119.575%0.75166%0.657SS**Hα-helixtrans-58.6-42.8174.7-92-170.6-1801791.7112.7A304 V305 K310 S311 S312A304-R308 PolarHBondContact O-N 3.11Å; V305-R308 PolarHBondContact O-N 3.01Å; R308-K310 VanDerWaalsContact C-N 3.3Å; R308-K310 PolarHBondContact O-N 3.01Å; R308-S311 WeakPolarHBondContact CA-OG 3.03Å; R308-S311 PolarHBondContact O-N 2.99Å; R308-S311 PolarHBondContact O-OG 3.22Å; R308-S312 PolarHBondContact O-N 2.84Å; R308-S312 PolarHBondContact O-OG 2.86Å
309R59.8Low57.9Low198 Ų198127.4 Ų127.475%0.74768%0.676SS**Hα-helixtrans-62.7-34.7175-111.9-179.2174167.9-1.5112.7V305 W307 S312V305-R309 PolarHBondContact O-N 3.22Å; W307-R309 VanDerWaalsContact C-N 3.34Å; W307-R309 PolarHBondContact O-N 3.12Å; R309-S312 PolarHBondContact O-OG 3.28Å; R309-S312 VanDerWaalsContact O-OG 3.05Å
310K54.8Low56Low173 Ų173131.4 Ų131.475%0.75270%0.698SS**Hα-helixtrans-77.4-24.9177.3-159.1175.5-177.5-177.60112.9R306 W307 R308R306-K310 PolarHBondContact O-N 2.66Å; R306-K310 VanDerWaalsContact O-N 3.11Å; W307-K310 PolarHBondContact O-N 3.03Å; W307-K310 VanDerWaalsContact O-N 3.08Å; R308-K310 VanDerWaalsContact C-N 3.3Å; R308-K310 PolarHBondContact O-N 3.01Å
311S52.8Low54Low70 Ų70137.5 Ų137.549%0.4972%0.716SS.*Hα-helixtrans-84.8-22.1175.456.40000114.2W307 R308W307-S311 PolarHBondContact O-N 3.13Å; W307-S311 PolarHBondContact O-OG 2.81Å; R308-S311 WeakPolarHBondContact CA-OG 3.03Å; R308-S311 PolarHBondContact O-N 2.99Å; R308-S311 PolarHBondContact O-OG 3.22Å
312S52.3Low52Low84 Ų84138.5 Ų138.559%0.58773%0.732SS**Hα-helixtrans-77.8-19.3178.255.60000114.2R308 R309 R314R308-S312 PolarHBondContact O-N 2.84Å; R308-S312 PolarHBondContact O-OG 2.86Å; R309-S312 PolarHBondContact O-OG 3.28Å; R309-S312 VanDerWaalsContact O-OG 3.05Å; S312-R314 PolarHBondContact O-N 3.31Å
313D46.6Very low50.1Low153 Ų153139 Ų13982%0.81875%0.746SS**THydrogen-bonded Turntrans-78.64.8174.7-96.5-8.5000113.8
314R47.1Very low48.2Very low214 Ų214141.4 Ų141.481%0.80876%0.759SS**SBendtrans-139.260.8-174.2-150.1179.1-167.51753.8112.6S312S312-R314 PolarHBondContact O-N 3.31Å
315K37.8Very low46.5Very low207 Ų207144.8 Ų144.890%0.978%0.78SS**  trans176.8103.3143.7-100.5164-178.3-173.20111.3
316G35Very low44.7Very low83 Ų83148.2 Ų148.286%0.85680%0.795SS**  trans-87.8153.1156.700000111.2
317G32.8Very low43.3Very low82 Ų82144.1 Ų144.185%0.84580%0.796SS**  trans104.7106.415000000118.6
318S31.9Very low41.8Very low126 Ų126138.7 Ų138.788%0.88180%0.795SS**  125.9133.5122.3-158.70000117.4
319Y35.1Very low40.5Very low221 Ų221138.6 Ų138.687%0.86780%0.803SS**  trans-63.4151.8177.6-91.2-102.9000114.4
320S34.2Very low39.2Very low128 Ų128132.9 Ų132.990%0.89581%0.805SS**  -170.4159.2125.115.60000112
321Q34.5Very low38.5Very low186 Ų186129.5 Ų129.587%0.86980%0.804SS**  trans-110147.4-155.5-179.4179.93.900111.7
322A36.6Very low37.7Very low95 Ų95133.6 Ų133.679%0.78582%0.82SS**  trans47.3134.5153.100000122.6
323A34.2Very low36.9Very low105 Ų105137.5 Ų137.587%0.86883%0.831SS**  -151.4140.9122.800000110.9
324S34.2Very low36.4Very low111 Ų111135 Ų13578%0.77683%0.826SS**  trans-74.8160.4-179.752.50000113.8
325S36.1Very low36.1Very low124 Ų124132.4 Ų132.487%0.86783%0.827SS**  -153.8125.212644.80000110
326D36.2Very low36.3Very low155 Ų155128.7 Ų128.783%0.82982%0.822SS**  trans-82.4162.9176-99.5-39.1000112.1
327S41.7Very low36.4Very low109 Ų109129 Ų12976%0.76282%0.816SS**  trans130.399.913660.50000111.8
328A38.1Very low36.5Very low90 Ų90130.8 Ų130.874%0.74481%0.814SS**  78.7138.983.900000110.4
329Q38.8Very low36.7Very low197 Ų197134 Ų13492%0.92181%0.812SS**  cis-175.1156.823.3-139.4168.9-4.200106.5
330G32.5Very low37Very low77 Ų77133.5 Ų133.579%0.79483%0.832SS**  trans161.176.4165.500000115.2
331S39.2Very low37.2Very low102 Ų102133.8 Ų133.871%0.71383%0.829SS**  trans-68.7147.1168.439.90000112.4
332D37.7Very low37.3Very low156 Ų156131.1 Ų131.183%0.83483%0.827SS**  -178.9160.493.8-118.9-29.9000114.1
333M35.5Very low37.4Very low167 Ų167133.1 Ų133.182%0.82383%0.829SS**  trans-72.2160.2-174.9-63.5-167.8163.800115.4
334S36.1Very low37.5Very low101 Ų101134.7 Ų134.771%0.70683%0.827SS**  141.5137.4112.7-62.10000116
335L39.7Very low37.7Very low158 Ų158136.2 Ų136.283%0.82783%0.83SS**  trans88.3107.6143-72.6160.4000122
336T41.4Very low37.9Very low130 Ų130137 Ų13780%0.79883%0.828SS**  trans-15.1143.2136.2-200000119.6
337A36.9Very low38Very low88 Ų88135.7 Ų135.773%0.72783%0.827SS**  114130129.900000120.5
338C35.7Very low37.7Very low121 Ų121137.8 Ų137.882%0.81883%0.832SS**  trans74.1105.8146.2-75.50000122.7
339K37.3Very low37.7Very low193 Ų193141.8 Ų141.884%0.83984%0.84SS**  53116108.5-147.1179.4-165.6178.40119.1
340V41.2Very low37.6Very low211 Ų211136.7 Ų136.7100%1.27983%0.833SS**  -132.10120.4176.40000107.4

Retrieved 340 of 340 residues in 1380.2 ms (Link to these results)

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