A0A060VCU0_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCU0, 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 high107 Ų10736.9 Ų36.975%0.74821%0.205SC*.  0163.3040.50000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.23Å; S1-V102 WeakPolarHBondContact CB-O 3.38Å
2H97.8Very high98.2Very high40 Ų4035.2 Ų35.219%0.18520%0.197CC..EExtended strand (participates in β ladder)trans-136158.9179.2-65.2-76.8000110.6D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 2.8Å; H2-D28 IonicContact CG-OD2 3.1Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 3.53Å; H2-D28 PolarHBondContact ND1-OD2 2.79Å; H2-D101 CarbonylContact O-C 3.55Å; H2-D101 WeakPolarHBondContact O-CA 3.37Å; H2-V102 HydrophobicContact CB-CG2 4.02Å; H2-V102 PolarHBondContact N-O 2.61Å; H2-V102 PolarHBondContact O-N 3.35Å; H2-L167 HydrophobicContact CB-CD1 4.43Å; H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.33Å
3S98.3Very high98.1Very high23 Ų2338.2 Ų38.216%0.16120%0.204CC..EExtended strand (participates in β ladder)trans-135.5149.2179.964.10000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.56Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; S3-D28 PolarHBondContact N-OD1 2.98Å; S3-D28 PolarHBondContact O-N 2.9Å; S3-D28 PolarHBondContact OG-OD1 3.36Å; S3-C100 WeakPolarHBondContact CA-O 3.37Å; S3-D101 WeakPolarHBondContact CB-OD1 3.39Å
4M98.8Very high97.8Very high1 Ų139.5 Ų39.51%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-122.1124.1165.9-175.3170.762.400108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.12Å; M4-Y6 HydrophobicContact CG-CE2 4.08Å; M4-Y6 HydrophobicContact SD-CE2 3.98Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.24Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.24Å; M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.35Å; M4-C100 PolarHBondContact N-O 3Å; M4-C100 PolarHBondContact O-N 3.04Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 VanDerWaalsContact CE-O 3.22Å; M4-C163 WeakPolarHBondContact CE-O 3.32Å; M4-C163 WeakPolarHBondContact CE-SG 3.4Å; M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.48Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.1Å; M4-L167 HydrophobicContact CB-CG 4.28Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å
5R98.7Very high97.5Very high47 Ų4742.8 Ų42.818%0.17726%0.262CS..EExtended strand (participates in β ladder)trans-130.5133.8-177.8-57.5-62.8178.378.76.2110.8F7 G25 Y26 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.91Å; R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; R5-Y26 PolarHBondContact N-O 3.05Å; R5-Y26 PolarHBondContact O-N 2.98Å; R5-D101 IonicContact CZ-OD1 3.18Å; R5-D101 IonicContact NE-OD1 2.73Å; R5-D101 PolarHBondContact NE-OD1 2.84Å; R5-D101 VanDerWaalsContact NH2-CG 3.33Å; R5-D101 IonicContact NH2-OD1 2.67Å; R5-D101 PolarHBondContact NH2-OD1 2.86Å; R5-D101 IonicContact NH2-OD2 3.42Å; R5-D101 PolarHBondContact NH2-OD2 3.14Å; R5-D101 VanDerWaalsContact NH2-OD2 3.1Å; R5-Y112 VanDerWaalsContact NH2-CZ 3.3Å
6Y98.8Very high97.3Very high12 Ų1253.7 Ų53.75%0.04730%0.297CS..EExtended strand (participates in β ladder)trans-110.6136.9169-69.9-87.3000109.4M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.12Å; M4-Y6 HydrophobicContact CG-CE2 4.08Å; M4-Y6 HydrophobicContact SD-CE2 3.98Å; Y6-V24 WeakPolarHBondContact CA-O 3.25Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.71Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.34Å; Y6-V33 HydrophobicContact CE1-CG2 3.94Å; Y6-M97 WeakPolarHBondContact O-CA 3.23Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.43Å; Y6-Y98 AromaticContact CD2-CE2 3.79Å; Y6-Y98 HydrophobicContact CD2-CE2 3.79Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.23Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 3.48Å; Y6-Y98 PolarHBondContact O-N 3Å
7F98.8Very high97Very high84 Ų8454.1 Ų54.137%0.36832%0.316SS..EExtended strand (participates in β ladder)trans-122.5131.3176.3-55.8-96.6000108.7R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.91Å; F7-A23 CarbonylContact O-C 3.56Å; F7-A23 VanDerWaalsContact O-CA 3.3Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.61Å; F7-V24 PolarHBondContact O-N 3Å; F7-Y26 HydrophobicContact CD2-CD2 4.18Å; F7-Y26 HydrophobicContact CE2-CD2 4.19Å; F7-M96 CarbonylContact C-O 3.57Å; F7-M96 WeakPolarHBondContact CA-O 3.47Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.03Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.97Å
8T98.8Very high96.9Very high5 Ų556.6 Ų56.63%0.03132%0.324CS..EExtended strand (participates in β ladder)trans-123.4144.7171.673.30000110.5F21 I22 A23 Q95 M96T8-F21 HydrophobicContact CG2-CE2 4.34Å; T8-F21 HydrophobicContact CG2-CZ 3.73Å; T8-I22 CarbonylContact C-O 3.54Å; T8-I22 VanDerWaalsContact CA-O 3.25Å; T8-I22 WeakPolarHBondContact CA-O 3.28Å; T8-A23 HydrophobicContact CG2-CB 3.77Å; T8-Q95 WeakPolarHBondContact O-CA 3.39Å; T8-M96 HydrophobicContact CG2-CE 3.53Å; T8-M96 PolarHBondContact N-O 2.84Å; T8-M96 PolarHBondContact O-N 3.32Å; T8-M96 WeakPolarHBondContact OG1-CB 3.24Å; T8-M96 VanDerWaalsContact OG1-CE 3.28Å; T8-M96 WeakPolarHBondContact OG1-CE 3.44Å
9T98.9Very high96.9Very high45 Ų4554.8 Ų54.828%0.27632%0.315SS..EExtended strand (participates in β ladder)trans-135.3123.8177.5-56.30000108.8V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.98Å; T9-F21 WeakPolarHBondContact O-CA 3.35Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.22Å; T9-T93 HydrophobicContact CG2-CG2 3.9Å; T9-I94 WeakPolarHBondContact CA-O 3.12Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å
10S98.7Very high97Very high1 Ų155.5 Ų55.51%0.00731%0.312CS..EExtended strand (participates in β ladder)trans-118.7118.4178.2-70.50000110R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 WeakPolarHBondContact CA-O 3.44Å; S10-F21 WeakPolarHBondContact OG-CD2 3.06Å; S10-D73 WeakPolarHBondContact OG-CB 3.27Å; S10-D73 PolarHBondContact OG-OD2 2.72Å; S10-T93 CarbonylContact O-C 3.53Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.38Å; S10-I94 PolarHBondContact N-O 2.83Å; S10-I94 PolarHBondContact O-N 2.84Å
11V98.6Very high97.1Very high41 Ų4152.9 Ų52.925%0.24830%0.297CS..EExtended strand (participates in β ladder)trans-117.4114.1-176.6-173.50000109.5T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.98Å; V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.33Å; V11-P19 WeakPolarHBondContact O-CB 3.4Å; V11-R20 PolarHBondContact N-O 3.2Å; V11-R20 PolarHBondContact O-N 2.88Å; V11-H92 WeakPolarHBondContact CA-O 3.37Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å
12S98Very high97.3Very high16 Ų1650.1 Ų50.111%0.11227%0.274CS..  trans-69.5146.3174.976.70000111.2S91 H92S12-S91 WeakPolarHBondContact O-CB 3.45Å; S12-S91 PolarHBondContact O-OG 3.44Å; S12-H92 PolarHBondContact N-O 3.26Å; S12-H92 PolarHBondContact OG-N 3.21Å; S12-H92 PolarHBondContact OG-O 3.1Å
13R96.6Very high97.3Very high75 Ų7548.5 Ų48.528%0.28327%0.267SS..  trans-137.872.4-174.9-60.4170.6174.1-173.5-9.8111.2G15 R16 R20 D38R13-G15 PolarHBondContact O-N 2.81Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.86Å; R13-R20 VanDerWaalsContact NH2-CB 3.32Å; R13-D38 IonicContact CZ-OD2 3.71Å; R13-D38 IonicContact NH1-OD1 3.79Å; R13-D38 IonicContact NH1-OD2 2.8Å; R13-D38 PolarHBondContact NH1-OD2 3.08Å; R13-D38 IonicContact NH2-OD2 3.79Å
14P94.2Very high97.4Very high56 Ų5648.9 Ų48.936%0.36427%0.268SS..THydrogen-bonded Turntrans-49.8128.1-177.3-26.634.4000112.3R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.99Å; P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 VanDerWaalsContact CG-O 3.22Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; P14-G90 WeakPolarHBondContact CG-O 3.31Å
15G92.8Very high97.4Very high89 Ų8948.8 Ų48.892%0.91827%0.268SS*.THydrogen-bonded Turntrans744-178.700000116R13R13-G15 PolarHBondContact O-N 2.81Å
16R94.5Very high97.4Very high217 Ų21750 Ų5082%0.81927%0.273SS*.SBendtrans-126.327-179.8-57.4-175.3-178.21791.2113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.86Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.99Å
17G92.9Very high97.4Very high60 Ų6049.4 Ų49.462%0.61927%0.271SS*.SBendtrans94-157.8179.200000113.5
18E94.9Very high97.3Very high100 Ų10047 Ų4747%0.46726%0.261SS..SBendtrans-71.7158-177.8-63.8-58.116400112.7R20 R74E18-R20 PolarHBondContact O-N 3.12Å; E18-R74 IonicContact OE1-CZ 3.32Å; E18-R74 IonicContact OE1-NH1 3.88Å; E18-R74 PolarHBondContact OE1-NH1 2.86Å; E18-R74 IonicContact OE1-NH2 3.68Å; E18-R74 PolarHBondContact OE1-NH2 2.99Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 3.4Å; E18-R74 IonicContact OE2-NE 3.53Å; E18-R74 PolarHBondContact OE2-NE 3.35Å; E18-R74 IonicContact OE2-NH1 2.83Å; E18-R74 PolarHBondContact OE2-NH1 3.37Å; E18-R74 VanDerWaalsContact OE2-NH1 3.15Å; E18-R74 IonicContact OE2-NH2 2.73Å; E18-R74 PolarHBondContact OE2-NH2 3.48Å
19P97.4Very high97.1Very high23 Ų2349.8 Ų49.815%0.14928%0.276CS..PPolyproline II helixtrans-54.7132.9170.1-24.134.4000111.1V11 R74 L77V11-P19 CarbonylContact O-C 3.5Å; V11-P19 WeakPolarHBondContact O-CA 3.33Å; V11-P19 WeakPolarHBondContact O-CB 3.4Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.66Å
20R98.4Very high97.1Very high68 Ų6848.7 Ų48.726%0.25727%0.269SS..EExtended strand (participates in β ladder)trans-76.1131.5171178.6-178.5-171.9179.8-11.6108.8S10 V11 R13 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 WeakPolarHBondContact CA-O 3.44Å; V11-R20 PolarHBondContact N-O 3.2Å; V11-R20 PolarHBondContact O-N 2.88Å; R13-R20 VanDerWaalsContact NH2-CB 3.32Å; E18-R20 PolarHBondContact O-N 3.12Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; R20-D36 IonicContact CZ-OD1 2.77Å; R20-D36 IonicContact CZ-OD2 3.04Å; R20-D36 IonicContact NE-OD1 3.04Å; R20-D36 PolarHBondContact NE-OD1 2.69Å; R20-D36 IonicContact NE-OD2 2.99Å; R20-D36 IonicContact NH2-OD1 3Å; R20-D36 PolarHBondContact NH2-OD1 3.24Å; R20-D36 IonicContact NH2-OD2 3.15Å; R20-D36 PolarHBondContact NH2-OD2 3.21Å; R20-S37 WeakPolarHBondContact CA-OG 3.4Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 IonicContact CZ-OD2 3.7Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 IonicContact NH1-OD2 3.91Å
21F98.7Very high97Very high1 Ų151 Ų510%0.00428%0.28CS..EExtended strand (participates in β ladder)trans-114127.7176.8178.4-78.5000109.4T8 T9 S10 A23 F35 S37 V66 Q69 S70 D73T8-F21 HydrophobicContact CG2-CE2 4.34Å; T8-F21 HydrophobicContact CG2-CZ 3.73Å; T9-F21 WeakPolarHBondContact O-CA 3.35Å; S10-F21 WeakPolarHBondContact OG-CD2 3.06Å; F21-A23 HydrophobicContact CE1-CB 3.66Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 AromaticContact CE1-CD1 3.99Å; F21-F35 HydrophobicContact CE1-CD1 3.99Å; F21-F35 HydrophobicContact CE1-CE1 4.41Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 PolarHBondContact O-N 3.28Å; F21-S37 PolarHBondContact O-OG 3.11Å; F21-V66 HydrophobicContact CE1-CG2 3.52Å; F21-V66 HydrophobicContact CZ-CG2 3.94Å; F21-Q69 HydrophobicContact CE2-CB 4.36Å; F21-Q69 HydrophobicContact CE2-CG 3.94Å; F21-Q69 HydrophobicContact CZ-CB 4.24Å; F21-Q69 HydrophobicContact CZ-CG 4.05Å; F21-S70 WeakPolarHBondContact CB-OG 3.16Å; F21-S70 VanDerWaalsContact CD2-CA 3.42Å; F21-S70 VanDerWaalsContact CG-CB 3.49Å; F21-D73 HydrophobicContact CD2-CB 4.37Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.38Å
22I98.8Very high97Very high49 Ų4949.1 Ų49.125%0.25127%0.269SS..EExtended strand (participates in β ladder)trans-122.7135.7172.8-60.3171.8000107.7T8 T9 R20 V24 F35T8-I22 CarbonylContact C-O 3.54Å; T8-I22 VanDerWaalsContact CA-O 3.25Å; T8-I22 WeakPolarHBondContact CA-O 3.28Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.22Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å
23A98.8Very high97Very high5 Ų548.4 Ų48.44%0.04126%0.264CS..EExtended strand (participates in β ladder)trans-127143167.600000110.7F7 T8 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.56Å; F7-A23 VanDerWaalsContact O-CA 3.3Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; T8-A23 HydrophobicContact CG2-CB 3.77Å; F21-A23 HydrophobicContact CE1-CB 3.66Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; A23-F35 HydrophobicContact CB-CB 4.32Å; A23-F35 PolarHBondContact N-O 3.01Å; A23-F35 PolarHBondContact O-N 3.34Å; A23-V66 HydrophobicContact CB-CG2 3.55Å
24V98.8Very high97.1Very high31 Ų3148.9 Ų48.919%0.18827%0.266CS..EExtended strand (participates in β ladder)trans-136.4144.3174.5-62.80000109.7Y6 F7 I22 Y26 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.25Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.61Å; F7-V24 PolarHBondContact O-N 3Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; V24-Y26 HydrophobicContact CB-CE2 4.08Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.48Å; V24-R34 HydrophobicContact CG1-CG 4.22Å
25G98.7Very high97.3Very high0 Ų046.5 Ų46.50%025%0.249CC..EExtended strand (participates in β ladder)trans-120.8138.3175.600000110.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; G25-Q31 WeakPolarHBondContact O-CA 3.49Å; G25-F32 WeakPolarHBondContact O-CD1 3.34Å; G25-F32 PolarHBondContact O-N 2.9Å; G25-V33 PolarHBondContact N-O 2.92Å; G25-V33 VanDerWaalsContact N-O 3.1Å
26Y98.7Very high97.6Very high72 Ų7243.1 Ų43.128%0.28221%0.21SC..EExtended strand (participates in β ladder)trans-125.2141.1178.3-76-102.2000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.24Å; R5-Y26 PolarHBondContact N-O 3.05Å; R5-Y26 PolarHBondContact O-N 2.98Å; F7-Y26 HydrophobicContact CD2-CD2 4.18Å; F7-Y26 HydrophobicContact CE2-CD2 4.19Å; V24-Y26 HydrophobicContact CB-CE2 4.08Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.49Å; Y26-T30 VanDerWaalsContact CD1-C 3.46Å; Y26-Q31 HydrophobicContact CD1-CB 4.02Å; Y26-Q31 VanDerWaalsContact CD1-N 3.29Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; 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 high97.8Very high0 Ų033.6 Ų33.60%018%0.177CC..EExtended strand (participates in β ladder)trans-108.1119.2156.1176.80000105.9S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.56Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 2.81Å; V27-T30 PolarHBondContact N-O 2.88Å; V27-T30 WeakPolarHBondContact O-CB 3.23Å; V27-T30 PolarHBondContact O-N 2.88Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.02Å; V27-W50 HydrophobicContact CG2-CH2 3.97Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.22Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.49Å; V27-L171 HydrophobicContact CG1-CD2 4.03Å; V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.07Å; V27-L178 HydrophobicContact CG1-CG 4.5Å
28D97.1Very high98Very high32 Ų3234.8 Ų34.817%0.17117%0.169CC..THydrogen-bonded Turntrans47.7-124.4-167.2-54.5-42.8000110.7H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 2.8Å; H2-D28 IonicContact CG-OD2 3.1Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 3.53Å; H2-D28 PolarHBondContact ND1-OD2 2.79Å; S3-D28 PolarHBondContact N-OD1 2.98Å; S3-D28 PolarHBondContact O-N 2.9Å; S3-D28 PolarHBondContact OG-OD1 3.36Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 3.43Å
29D96.2Very high98.1Very high64 Ų6431.4 Ų31.434%0.34216%0.159SC..THydrogen-bonded Turntrans-90.911.6179.9-59.4-52.8000113.5V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.81Å; D29-Y208 HydrophobicContact CB-CE2 4.29Å; D29-P209 WeakPolarHBondContact OD2-CB 3.37Å; D29-A210 HydrophobicContact CB-CB 4.29Å; D29-A210 VanDerWaalsContact OD2-CB 3.32Å; D29-A210 WeakPolarHBondContact OD2-CB 3.46Å; D29-A210 PolarHBondContact OD2-N 2.87Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.66Å
30T97.1Very high98.1Very high22 Ų2235.8 Ų35.814%0.13520%0.196CC..EExtended strand (participates in β ladder)trans-111.6112.9-174.6-56.80000112.3Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.49Å; Y26-T30 VanDerWaalsContact CD1-C 3.46Å; V27-T30 PolarHBondContact N-O 2.88Å; V27-T30 WeakPolarHBondContact O-CB 3.23Å; V27-T30 PolarHBondContact O-N 2.88Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 3.43Å; T30-F32 PolarHBondContact O-N 2.85Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 PolarHBondContact OG1-OH 2.87Å; T30-Y208 VanDerWaalsContact OG1-OH 3.07Å
31Q97.8Very high97.9Very high51 Ų5135 Ų3524%0.23820%0.201CC..EExtended strand (participates in β ladder)trans-67.4130.6174.1-166.3178.60.300110.5G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 4.02Å; Y26-Q31 VanDerWaalsContact CD1-N 3.29Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; 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 2.76Å; Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.35Å
32F98.3Very high97.7Very high0 Ų039.2 Ų39.20%022%0.221CC..EExtended strand (participates in β ladder)trans-121.4-22.5-179.974.2-83000114.4M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.24Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.71Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.34Å; G25-F32 WeakPolarHBondContact O-CD1 3.34Å; G25-F32 PolarHBondContact O-N 2.9Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.02Å; T30-F32 PolarHBondContact O-N 2.85Å; F32-R47 PolarHBondContact O-N 3.34Å; F32-A48 HydrophobicContact CB-CB 4.15Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 HydrophobicContact CD1-CH2 4.07Å; F32-W50 AromaticContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; 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 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.31Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; F32-Y170 HydrophobicContact CD2-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.22Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.96Å; F32-Y170 HydrophobicContact CZ-CD2 4.26Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å
33V98.6Very high97.7Very high1 Ų144.2 Ų44.21%0.00624%0.237CC..EExtended strand (participates in β ladder)trans-139.9155176.1-720000112.7Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.94Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; G25-V33 PolarHBondContact N-O 2.92Å; G25-V33 VanDerWaalsContact N-O 3.1Å; Q31-V33 PolarHBondContact NE2-O 2.76Å; V33-M44 HydrophobicContact CB-CG 4.1Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.13Å; V33-E45 WeakPolarHBondContact CA-O 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.88Å
34R98.6Very high97.7Very high86 Ų8644.6 Ų44.633%0.32524%0.238SC..EExtended strand (participates in β ladder)trans-146.2143.1172.9179.3171.4169.3167.9-1.8111.4A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.48Å; V24-R34 HydrophobicContact CG1-CG 4.22Å; R34-D36 IonicContact NH2-OD2 2.66Å; R34-D36 PolarHBondContact NH2-OD2 2.79Å; R34-D36 VanDerWaalsContact NH2-OD2 3.15Å; R34-M44 VanDerWaalsContact C-SD 3.53Å; R34-E45 PolarHBondContact N-O 2.95Å; R34-E45 PolarHBondContact O-N 3.19Å; R34-R47 HydrophobicContact CB-CG 3.86Å
35F98.8Very high97.6Very high5 Ų546 Ų462%0.02224%0.242CC..EExtended strand (participates in β ladder)trans-128.2144.8164.8177.4-86.6000109.9F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 AromaticContact CE1-CD1 3.99Å; F21-F35 HydrophobicContact CE1-CD1 3.99Å; F21-F35 HydrophobicContact CE1-CE1 4.41Å; I22-F35 WeakPolarHBondContact CA-O 3.32Å; A23-F35 HydrophobicContact CB-CB 4.32Å; A23-F35 PolarHBondContact N-O 3.01Å; A23-F35 PolarHBondContact O-N 3.34Å; F35-Q42 VanDerWaalsContact CE2-C 3.46Å; F35-Q42 HydrophobicContact CE2-CB 4.43Å; F35-Q42 WeakPolarHBondContact CE2-O 3.4Å; F35-Q42 HydrophobicContact CZ-CB 4.45Å; F35-R43 WeakPolarHBondContact CD2-O 2.93Å; F35-M44 HydrophobicContact CB-CE 4.12Å; F35-M44 HydrophobicContact CB-SD 3.98Å; F35-V66 HydrophobicContact CB-CG1 3.9Å; F35-V66 HydrophobicContact CB-CG2 4.15Å; F35-V66 HydrophobicContact CD1-CG1 3.86Å; F35-V66 HydrophobicContact CD1-CG2 4.32Å; F35-V66 HydrophobicContact CD2-CG1 3.23Å; F35-V66 HydrophobicContact CE1-CG1 4.17Å; F35-V66 HydrophobicContact CE2-CG1 3.58Å; F35-V66 HydrophobicContact CG-CB 4.44Å; F35-V66 HydrophobicContact CG-CG1 3.38Å; F35-V66 HydrophobicContact CG-CG2 4.22Å; F35-V66 HydrophobicContact CZ-CG1 4.04Å; F35-K67 HydrophobicContact CE2-CG 4.2Å; F35-K67 HydrophobicContact CZ-CG 4.05Å
36D98.6Very high97.6Very high18 Ų1848.1 Ų48.110%0.09626%0.256CS..EExtended strand (participates in β ladder)trans-140.7120.7175.3-161.9-29000109.1R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.77Å; R20-D36 IonicContact CZ-OD2 3.04Å; R20-D36 IonicContact NE-OD1 3.04Å; R20-D36 PolarHBondContact NE-OD1 2.69Å; R20-D36 IonicContact NE-OD2 2.99Å; R20-D36 IonicContact NH2-OD1 3Å; R20-D36 PolarHBondContact NH2-OD1 3.24Å; R20-D36 IonicContact NH2-OD2 3.15Å; R20-D36 PolarHBondContact NH2-OD2 3.21Å; R34-D36 IonicContact NH2-OD2 2.66Å; R34-D36 PolarHBondContact NH2-OD2 2.79Å; R34-D36 VanDerWaalsContact NH2-OD2 3.15Å; D36-D38 PolarHBondContact O-N 3.21Å; D36-D38 PolarHBondContact OD1-N 3.09Å; D36-A39 HydrophobicContact CB-CB 4.13Å; D36-A39 WeakPolarHBondContact O-CB 3.45Å; D36-A39 PolarHBondContact O-N 2.91Å; D36-A39 VanDerWaalsContact O-N 3.13Å
37S98.2Very high97.6Very high17 Ų1749.9 Ų49.912%0.11926%0.262CS..THydrogen-bonded Turntrans-65.2-23.4-179.364.10000113.1R20 F21 A39 Q42R20-S37 WeakPolarHBondContact CA-OG 3.4Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 PolarHBondContact O-N 3.28Å; F21-S37 PolarHBondContact O-OG 3.11Å; S37-A39 VanDerWaalsContact C-N 3.33Å; S37-Q42 PolarHBondContact O-NE2 2.89Å
38D97.6Very high97.5Very high85 Ų8550.2 Ų50.246%0.45527%0.265SS..THydrogen-bonded Turntrans-84.5-8.8178.9-70.36.6000111.9R13 R20 D36R13-D38 IonicContact CZ-OD2 3.71Å; R13-D38 IonicContact NH1-OD1 3.79Å; R13-D38 IonicContact NH1-OD2 2.8Å; R13-D38 PolarHBondContact NH1-OD2 3.08Å; R13-D38 IonicContact NH2-OD2 3.79Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 IonicContact CZ-OD2 3.7Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 IonicContact NH1-OD2 3.91Å; D36-D38 PolarHBondContact O-N 3.21Å; D36-D38 PolarHBondContact OD1-N 3.09Å
39A97.3Very high97.5Very high30 Ų3053.6 Ų53.625%0.24829%0.289CS..SBendtrans-72.8145.9177.100000111.4D36 S37 S41 Q42D36-A39 HydrophobicContact CB-CB 4.13Å; D36-A39 WeakPolarHBondContact O-CB 3.45Å; D36-A39 PolarHBondContact O-N 2.91Å; D36-A39 VanDerWaalsContact O-N 3.13Å; S37-A39 VanDerWaalsContact C-N 3.33Å; A39-S41 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 3.04Å; A39-Q42 WeakPolarHBondContact O-CG 3.43Å; A39-Q42 PolarHBondContact O-N 3.18Å
40A96.4Very high97.5Very high114 Ų11451.4 Ų51.494%0.94228%0.276SS*.SBendtrans-63.4-33.9-179.500000113.5
41S93.5Very high97.5Very high52 Ų5250.4 Ų50.436%0.36427%0.269SS..SBendtrans-71.1-33.9178.961.40000112.1A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 3.04Å; S41-R43 WeakPolarHBondContact O-CG 3.04Å; S41-R43 PolarHBondContact O-N 3.15Å; S41-E45 PolarHBondContact OG-OE1 3.44Å
42Q96.1Very high97.5Very high90 Ų9053.9 Ų53.942%0.42129%0.286SS..  trans39.251.2-167.5-59-173-26.100111.7F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.46Å; F35-Q42 HydrophobicContact CE2-CB 4.43Å; F35-Q42 WeakPolarHBondContact CE2-O 3.4Å; F35-Q42 HydrophobicContact CZ-CB 4.45Å; S37-Q42 PolarHBondContact O-NE2 2.89Å; A39-Q42 WeakPolarHBondContact O-CG 3.43Å; A39-Q42 PolarHBondContact O-N 3.18Å; Q42-K67 WeakPolarHBondContact O-CE 3.28Å; Q42-K67 PolarHBondContact O-NZ 2.94Å
43R98.1Very high97.4Very high153 Ų15359.5 Ų59.558%0.57731%0.312SS*.SBendtrans-125156.8178.9-79.7178.5175.6-173.1-3.8110.5F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 2.93Å; S41-R43 WeakPolarHBondContact O-CG 3.04Å; S41-R43 PolarHBondContact O-N 3.15Å; R43-E45 PolarHBondContact O-N 3.2Å; R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.14Å
44M98.3Very high97.4Very high14 Ų1460 Ų607%0.06931%0.314CS..  trans-68.5126.1167.1-171.364.276.400108.2V33 R34 F35 W59 Q62 T63 V66V33-M44 HydrophobicContact CB-CG 4.1Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.13Å; R34-M44 VanDerWaalsContact C-SD 3.53Å; F35-M44 HydrophobicContact CB-CE 4.12Å; F35-M44 HydrophobicContact CB-SD 3.98Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.19Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; M44-Q62 HydrophobicContact CB-CB 4.03Å; M44-Q62 HydrophobicContact CE-CB 4.41Å; M44-Q62 HydrophobicContact CG-CB 3.99Å; M44-T63 PolarHBondContact N-OG1 3.3Å; M44-V66 HydrophobicContact CE-CB 3.89Å; M44-V66 HydrophobicContact CE-CG1 4.12Å; M44-V66 HydrophobicContact CE-CG2 3.93Å
45E98.3Very high97.3Very high59 Ų5957.5 Ų57.528%0.27632%0.316SS..EExtended strand (participates in β ladder)trans-114.3139.9-174.8-67.4176.9176.100110.6V33 R34 S41 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.32Å; R34-E45 PolarHBondContact N-O 2.95Å; R34-E45 PolarHBondContact O-N 3.19Å; S41-E45 PolarHBondContact OG-OE1 3.44Å; R43-E45 PolarHBondContact O-N 3.2Å; E45-R47 IonicContact OE2-CZ 3.91Å; E45-R47 IonicContact OE2-NH1 2.71Å; E45-R47 IonicContact OE2-NH2 3.61Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
46P98.3Very high97.3Very high45 Ų4562.1 Ų62.129%0.29235%0.346SS..EExtended strand (participates in β ladder)trans-67.1146.7173.528.8-34.1000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.68Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.05Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R97.7Very high97.2Very high110 Ų11069.2 Ų69.242%0.41538%0.378SS..  trans-128.90.5173.5-62.3-62.9176.1-139-6.2113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.35Å; F32-R47 PolarHBondContact O-N 3.34Å; R34-R47 HydrophobicContact CB-CG 3.86Å; E45-R47 IonicContact OE2-CZ 3.91Å; E45-R47 IonicContact OE2-NH1 2.71Å; E45-R47 IonicContact OE2-NH2 3.61Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
48A96.6Very high97.2Very high6 Ų669 Ų695%0.0538%0.375CS..SBendtrans-138.2143.2173.800000110.7F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.15Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.15Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 2.93Å; A48-I51 WeakPolarHBondContact O-CG2 3.19Å; A48-I51 PolarHBondContact O-N 2.97Å
49P96.8Very high97.3Very high104 Ų10466.9 Ų66.968%0.67536%0.361SS*.G310 helixtrans-58.2-37.4-177.5-26.835.1000113.8I51 E52P49-I51 PolarHBondContact O-N 2.03Å; P49-E52 WeakPolarHBondContact O-CB 3.11Å; P49-E52 PolarHBondContact O-N 3.3Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W96.9Very high97.3Very high18 Ų1869.5 Ų69.57%0.06837%0.37CS..G310 helixtrans-69.7-14.7-176.154-105.4000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CG2-CH2 3.97Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 HydrophobicContact CD1-CH2 4.07Å; F32-W50 AromaticContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; 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 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.15Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 2.93Å; W50-Q53 WeakPolarHBondContact O-CG 3.17Å; W50-Q53 PolarHBondContact O-NE2 2.83Å; W50-Y170 HydrophobicContact CH2-CG 4.24Å; W50-Y170 AromaticContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.7Å; W50-Y170 HydrophobicContact CZ3-CG 3.7Å; W50-N173 WeakPolarHBondContact CB-O 3.22Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.03Å; W50-L178 HydrophobicContact CZ2-CG 4.3Å
51I98Very high97.4Very high0 Ų067.6 Ų67.60%034%0.344CS..G310 helixtrans-89.3-19173.9-163.171.1000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.31Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; P46-I51 HydrophobicContact CB-CG2 3.68Å; A48-I51 WeakPolarHBondContact O-CG2 3.19Å; A48-I51 PolarHBondContact O-N 2.97Å; P49-I51 PolarHBondContact O-N 2.03Å; I51-Q53 PolarHBondContact O-N 3.4Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.69Å; I51-E54 HydrophobicContact CG1-CG 4.21Å; I51-E54 WeakPolarHBondContact O-CB 3.5Å; I51-E54 WeakPolarHBondContact O-CG 3.29Å; I51-E54 PolarHBondContact O-N 2.98Å; I51-Y58 HydrophobicContact CD1-CE1 4.2Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.08Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.3Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å
52E97Very high97.6Very high125 Ų12566.2 Ų66.258%0.58433%0.332SS*.THydrogen-bonded Turntrans-64.5-22.7-176.2-64.8-178.6-174.100113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.05Å; P49-E52 WeakPolarHBondContact O-CB 3.11Å; P49-E52 PolarHBondContact O-N 3.3Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.82Å
53Q96.1Very high97.7Very high117 Ų11762.6 Ų62.655%0.54732%0.316SS..THydrogen-bonded Turntrans-70.2-13.6175.470-173.4-3500114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.17Å; W50-Q53 PolarHBondContact O-NE2 2.83Å; I51-Q53 PolarHBondContact O-N 3.4Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 2.85Å
54E97.7Very high97.7Very high12 Ų1263.2 Ų63.26%0.05632%0.318CS..SBendtrans-65.1137.8176.9-66.7-60.1159.100111.2I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.69Å; I51-E54 HydrophobicContact CG1-CG 4.21Å; I51-E54 WeakPolarHBondContact O-CB 3.5Å; I51-E54 WeakPolarHBondContact O-CG 3.29Å; I51-E54 PolarHBondContact O-N 2.98Å; E52-E54 PolarHBondContact O-N 2.82Å; E54-Y58 HydrophobicContact CB-CD1 3.53Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4Å; E54-Y58 HydrophobicContact CG-CE1 4.23Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 HydrophobicContact CB-CZ2 4.46Å; E54-W59 PolarHBondContact O-NE1 2.89Å; E54-R169 IonicContact OE1-CZ 2.99Å; E54-R169 IonicContact OE1-NE 3.71Å; E54-R169 PolarHBondContact OE1-NE 3.39Å; E54-R169 IonicContact OE1-NH2 3.72Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.64Å; E54-R169 IonicContact OE2-NE 2.76Å; E54-R169 IonicContact OE2-NH2 3.83Å; E54-R169 PolarHBondContact OE2-NH2 3.23Å; E54-N173 PolarHBondContact OE1-ND2 3.05Å
55G97.4Very high97.7Very high34 Ų3466.4 Ų66.435%0.35134%0.336SS..  trans-70.2167.9-175.100000114E57 Y58 W59G55-E57 PolarHBondContact O-N 3.27Å; G55-E57 VanDerWaalsContact O-N 3.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.46Å; G55-Y58 PolarHBondContact O-N 2.87Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.99Å
56P97.7Very high97.7Very high101 Ų10164.1 Ų64.166%0.65633%0.326SS*.Hα-helixtrans-57.5-33.6-17923-33.7000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 3.39Å; P56-D60 WeakPolarHBondContact O-CB 3.48Å; P56-D60 PolarHBondContact O-N 2.77Å
57E98Very high97.7Very high168 Ų16865.7 Ų65.779%0.78533%0.328SS*.Hα-helixtrans-60.3-37.7177.5-63.6-177.3176.400112.7G55 L61G55-E57 PolarHBondContact O-N 3.27Å; G55-E57 VanDerWaalsContact O-N 3.17Å; E57-L61 VanDerWaalsContact O-CB 3.23Å; E57-L61 WeakPolarHBondContact O-CB 3.19Å; E57-L61 PolarHBondContact O-N 2.98Å
58Y98Very high97.7Very high12 Ų1263.1 Ų63.15%0.04733%0.33CS..Hα-helixtrans-63.3-51.5175170.8-95.6000110.3I51 E54 G55 P56 D60 L61 Q62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.2Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.53Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4Å; E54-Y58 HydrophobicContact CG-CE1 4.23Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.46Å; G55-Y58 PolarHBondContact O-N 2.87Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.81Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.37Å; Y58-L61 PolarHBondContact O-N 2.69Å; Y58-Q62 HydrophobicContact CD1-CG 4.22Å; Y58-Q62 HydrophobicContact CD2-CG 4.07Å; Y58-Q62 HydrophobicContact CE1-CG 3.84Å; Y58-Q62 HydrophobicContact CE2-CG 3.67Å; Y58-Q62 HydrophobicContact CG-CG 4.33Å; Y58-Q62 WeakPolarHBondContact O-CB 3.17Å; Y58-Q62 VanDerWaalsContact O-CG 3.29Å; Y58-Q62 WeakPolarHBondContact O-CG 3.29Å; Y58-Q62 PolarHBondContact O-N 3.13Å; Y58-W166 AromaticContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CH2 3.46Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.32Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CZ2 4.34Å; Y58-W166 AromaticContact CE2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CZ3 3.82Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 PolarHBondContact OH-OH 3.26Å
59W98.4Very high97.8Very high40 Ų4065 Ų6515%0.15234%0.338CS..Hα-helixtrans-63.3-39.1-177.9-64.1112000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.88Å; M44-W59 HydrophobicContact CB-CE3 4.26Å; M44-W59 HydrophobicContact CG-CE3 4.19Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.08Å; I51-W59 HydrophobicContact CG2-CH2 4Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.3Å; E54-W59 HydrophobicContact CB-CZ2 4.46Å; E54-W59 PolarHBondContact O-NE1 2.89Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.99Å; P56-W59 PolarHBondContact O-N 3.39Å; W59-T63 WeakPolarHBondContact O-CB 3.38Å; W59-T63 PolarHBondContact O-N 2.98Å; W59-T63 PolarHBondContact O-OG1 2.93Å
60D98.3Very high97.8Very high85 Ų8561 Ų6146%0.45531%0.312SS..Hα-helixtrans-67-42.8175.8-77.2-20000111.6P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.48Å; P56-D60 PolarHBondContact O-N 2.77Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.37Å; D60-R64 WeakPolarHBondContact O-CB 3.46Å; D60-R64 PolarHBondContact O-N 2.72Å
61L97.8Very high97.9Very high74 Ų7465.5 Ų65.539%0.38733%0.334SS..Hα-helixtrans-63.9-48.9176.3-179.562.3000111.5E57 Y58 T63 R64 N65E57-L61 VanDerWaalsContact O-CB 3.23Å; E57-L61 WeakPolarHBondContact O-CB 3.19Å; E57-L61 PolarHBondContact O-N 2.98Å; Y58-L61 PolarHBondContact O-N 2.69Å; L61-T63 VanDerWaalsContact C-N 3.33Å; L61-T63 PolarHBondContact O-N 2.63Å; L61-R64 PolarHBondContact O-N 2.83Å; L61-N65 WeakPolarHBondContact O-CB 3.48Å; L61-N65 PolarHBondContact O-N 2.89Å; L61-N65 PolarHBondContact O-OD1 2.7Å
62Q98.1Very high97.9Very high24 Ų2468.7 Ų68.711%0.11235%0.354CS..Hα-helixtrans-62-41.7178.4-66.9-53.6-40.400111.5M44 Y58 R64 N65 V66M44-Q62 HydrophobicContact CB-CB 4.03Å; M44-Q62 HydrophobicContact CE-CB 4.41Å; M44-Q62 HydrophobicContact CG-CB 3.99Å; Y58-Q62 HydrophobicContact CD1-CG 4.22Å; Y58-Q62 HydrophobicContact CD2-CG 4.07Å; Y58-Q62 HydrophobicContact CE1-CG 3.84Å; Y58-Q62 HydrophobicContact CE2-CG 3.67Å; Y58-Q62 HydrophobicContact CG-CG 4.33Å; Y58-Q62 WeakPolarHBondContact O-CB 3.17Å; Y58-Q62 VanDerWaalsContact O-CG 3.29Å; Y58-Q62 WeakPolarHBondContact O-CG 3.29Å; Y58-Q62 PolarHBondContact O-N 3.13Å; Q62-R64 PolarHBondContact O-N 3.11Å; Q62-N65 PolarHBondContact O-N 3.21Å; Q62-V66 WeakPolarHBondContact O-CB 3.25Å; Q62-V66 PolarHBondContact O-N 3.33Å
63T98.6Very high97.9Very high13 Ų1362.9 Ų62.98%0.0833%0.327CS..Hα-helixtrans-62.8-42.1175.6-62.50000111.6R43 M44 W59 L61 K67R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.14Å; M44-T63 PolarHBondContact N-OG1 3.3Å; W59-T63 WeakPolarHBondContact O-CB 3.38Å; W59-T63 PolarHBondContact O-N 2.98Å; W59-T63 PolarHBondContact O-OG1 2.93Å; L61-T63 VanDerWaalsContact C-N 3.33Å; L61-T63 PolarHBondContact O-N 2.63Å; T63-K67 HydrophobicContact CG2-CD 4.17Å; T63-K67 WeakPolarHBondContact O-CB 3.48Å; T63-K67 VanDerWaalsContact O-CG 3.31Å; T63-K67 WeakPolarHBondContact O-CG 3.44Å; T63-K67 PolarHBondContact O-N 3.35Å; T63-K67 VanDerWaalsContact O-N 3.08Å
64R98.4Very high97.9Very high166 Ų16662.4 Ų62.463%0.62632%0.32SS*.Hα-helixtrans-63.8-47.7177.1-173.8-174.1-59.9144.94.4111.3D60 L61 Q62 V66 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.46Å; D60-R64 PolarHBondContact O-N 2.72Å; L61-R64 PolarHBondContact O-N 2.83Å; Q62-R64 PolarHBondContact O-N 3.11Å; R64-V66 PolarHBondContact O-N 3.18Å; R64-K67 PolarHBondContact O-N 3.03Å; R64-A68 PolarHBondContact O-N 2.96Å
65N97.4Very high97.9Very high81 Ų8164.7 Ų64.743%0.43334%0.341SS..Hα-helixtrans-60.4-46.1-179.1-69.5-9.5000111.1L61 Q62 K67 A68 Q69L61-N65 WeakPolarHBondContact O-CB 3.48Å; L61-N65 PolarHBondContact O-N 2.89Å; L61-N65 PolarHBondContact O-OD1 2.7Å; Q62-N65 PolarHBondContact O-N 3.21Å; N65-K67 PolarHBondContact O-N 2.82Å; N65-A68 PolarHBondContact O-N 3.48Å; N65-Q69 PolarHBondContact O-N 2.69Å
66V97.9Very high98Very high11 Ų1165.8 Ų65.87%0.06734%0.339CS..Hα-helixtrans-70.2-32.5-178.191.40000112.5F21 A23 F35 M44 Q62 R64 Q69 S70F21-V66 HydrophobicContact CE1-CG2 3.52Å; F21-V66 HydrophobicContact CZ-CG2 3.94Å; A23-V66 HydrophobicContact CB-CG2 3.55Å; F35-V66 HydrophobicContact CB-CG1 3.9Å; F35-V66 HydrophobicContact CB-CG2 4.15Å; F35-V66 HydrophobicContact CD1-CG1 3.86Å; F35-V66 HydrophobicContact CD1-CG2 4.32Å; F35-V66 HydrophobicContact CD2-CG1 3.23Å; F35-V66 HydrophobicContact CE1-CG1 4.17Å; F35-V66 HydrophobicContact CE2-CG1 3.58Å; F35-V66 HydrophobicContact CG-CB 4.44Å; F35-V66 HydrophobicContact CG-CG1 3.38Å; F35-V66 HydrophobicContact CG-CG2 4.22Å; F35-V66 HydrophobicContact CZ-CG1 4.04Å; M44-V66 HydrophobicContact CE-CB 3.89Å; M44-V66 HydrophobicContact CE-CG1 4.12Å; M44-V66 HydrophobicContact CE-CG2 3.93Å; Q62-V66 WeakPolarHBondContact O-CB 3.25Å; Q62-V66 PolarHBondContact O-N 3.33Å; R64-V66 PolarHBondContact O-N 3.18Å; V66-Q69 PolarHBondContact O-N 2.64Å; V66-S70 WeakPolarHBondContact O-CB 3.13Å; V66-S70 PolarHBondContact O-N 3.19Å
67K98.3Very high98Very high79 Ų7961.4 Ų61.434%0.34331%0.31SS..Hα-helixtrans-67.3-40.1171.5-77.1-177.7177.2-179.30112.1F35 Q42 T63 R64 N65 Q69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.2Å; F35-K67 HydrophobicContact CZ-CG 4.05Å; Q42-K67 WeakPolarHBondContact O-CE 3.28Å; Q42-K67 PolarHBondContact O-NZ 2.94Å; T63-K67 HydrophobicContact CG2-CD 4.17Å; T63-K67 WeakPolarHBondContact O-CB 3.48Å; T63-K67 VanDerWaalsContact O-CG 3.31Å; T63-K67 WeakPolarHBondContact O-CG 3.44Å; T63-K67 PolarHBondContact O-N 3.35Å; T63-K67 VanDerWaalsContact O-N 3.08Å; R64-K67 PolarHBondContact O-N 3.03Å; N65-K67 PolarHBondContact O-N 2.82Å; K67-Q69 VanDerWaalsContact C-N 3.35Å; K67-S70 WeakPolarHBondContact O-CB 3.33Å; K67-S70 PolarHBondContact O-N 2.74Å; K67-Q71 PolarHBondContact O-N 2.98Å; K67-Q71 VanDerWaalsContact O-N 3.1Å
68A98.3Very high97.9Very high55 Ų5555.1 Ų55.146%0.45529%0.289SS..Hα-helixtrans-63.5-41.7174.500000111.5R64 N65 Q71 T72R64-A68 PolarHBondContact O-N 2.96Å; N65-A68 PolarHBondContact O-N 3.48Å; A68-Q71 PolarHBondContact O-N 2.88Å; A68-T72 PolarHBondContact O-N 3.28Å; A68-T72 PolarHBondContact O-OG1 2.96Å
69Q98Very high97.9Very high47 Ų4757.2 Ų57.222%0.2230%0.304CS..Hα-helixtrans-61.7-43.3173.2-171.761.954.700111.4F21 N65 V66 K67 Q71 T72 D73 M96F21-Q69 HydrophobicContact CE2-CB 4.36Å; F21-Q69 HydrophobicContact CE2-CG 3.94Å; F21-Q69 HydrophobicContact CZ-CB 4.24Å; F21-Q69 HydrophobicContact CZ-CG 4.05Å; N65-Q69 PolarHBondContact O-N 2.69Å; V66-Q69 PolarHBondContact O-N 2.64Å; K67-Q69 VanDerWaalsContact C-N 3.35Å; Q69-Q71 VanDerWaalsContact C-N 3.32Å; Q69-Q71 PolarHBondContact O-N 3.26Å; Q69-T72 WeakPolarHBondContact O-CA 3.39Å; Q69-T72 WeakPolarHBondContact O-CB 3.41Å; Q69-T72 PolarHBondContact O-N 3.4Å; Q69-D73 PolarHBondContact NE2-OD1 3.28Å; Q69-D73 PolarHBondContact O-N 3.19Å; Q69-M96 HydrophobicContact CG-CE 4.17Å
70S98.1Very high97.9Very high18 Ų1855.8 Ų55.813%0.12630%0.299CS..Hα-helixtrans-58.3-40.4176.8175.60000113.3F21 V66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.16Å; F21-S70 VanDerWaalsContact CD2-CA 3.42Å; F21-S70 VanDerWaalsContact CG-CB 3.49Å; V66-S70 WeakPolarHBondContact O-CB 3.13Å; V66-S70 PolarHBondContact O-N 3.19Å; K67-S70 WeakPolarHBondContact O-CB 3.33Å; K67-S70 PolarHBondContact O-N 2.74Å; S70-R74 WeakPolarHBondContact O-CB 3.4Å; S70-R74 PolarHBondContact O-N 3.07Å
71Q97.9Very high97.8Very high113 Ų11355.1 Ų55.153%0.52829%0.29SS..Hα-helixtrans-68.9-36.7174.5-63.7-53-48.300112.3K67 A68 Q69 R74 A75K67-Q71 PolarHBondContact O-N 2.98Å; K67-Q71 VanDerWaalsContact O-N 3.1Å; A68-Q71 PolarHBondContact O-N 2.88Å; Q69-Q71 VanDerWaalsContact C-N 3.32Å; Q69-Q71 PolarHBondContact O-N 3.26Å; Q71-R74 PolarHBondContact O-N 2.88Å; Q71-A75 PolarHBondContact O-N 2.97Å; Q71-A75 VanDerWaalsContact O-N 3.12Å
72T97.9Very high97.8Very high68 Ų6853.6 Ų53.642%0.41729%0.292SS..Hα-helixtrans-63.2-47.9175.9-58.20000110.7A68 Q69 R74 A75 N76A68-T72 PolarHBondContact O-N 3.28Å; A68-T72 PolarHBondContact O-OG1 2.96Å; Q69-T72 WeakPolarHBondContact O-CA 3.39Å; Q69-T72 WeakPolarHBondContact O-CB 3.41Å; Q69-T72 PolarHBondContact O-N 3.4Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.88Å; T72-A75 PolarHBondContact O-N 3.07Å; T72-N76 WeakPolarHBondContact O-CB 3.38Å; T72-N76 VanDerWaalsContact O-CG 3.22Å; T72-N76 PolarHBondContact O-N 2.88Å; T72-N76 PolarHBondContact O-ND2 3.28Å
73D97.6Very high97.8Very high3 Ų355.3 Ų55.32%0.01630%0.298CS..Hα-helixtrans-62.7-38.4177.9-77.617.3000112.1S10 F21 Q69 A75 N76 L77S10-D73 WeakPolarHBondContact OG-CB 3.27Å; S10-D73 PolarHBondContact OG-OD2 2.72Å; F21-D73 HydrophobicContact CD2-CB 4.37Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.38Å; Q69-D73 PolarHBondContact NE2-OD1 3.28Å; Q69-D73 PolarHBondContact O-N 3.19Å; D73-A75 PolarHBondContact O-N 2.73Å; D73-N76 PolarHBondContact O-N 3.24Å; D73-L77 WeakPolarHBondContact O-CG 3.38Å; D73-L77 PolarHBondContact O-N 3.49Å
74R97.4Very high97.8Very high106 Ų10657.9 Ų57.940%0.431%0.307SS..Hα-helixtrans-58.1-47.1173.6174.5-172.5168.7163.414.3111.6E18 P19 S70 Q71 T72 N76 L77E18-R74 IonicContact OE1-CZ 3.32Å; E18-R74 IonicContact OE1-NH1 3.88Å; E18-R74 PolarHBondContact OE1-NH1 2.86Å; E18-R74 IonicContact OE1-NH2 3.68Å; E18-R74 PolarHBondContact OE1-NH2 2.99Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 3.4Å; E18-R74 IonicContact OE2-NE 3.53Å; E18-R74 PolarHBondContact OE2-NE 3.35Å; E18-R74 IonicContact OE2-NH1 2.83Å; E18-R74 PolarHBondContact OE2-NH1 3.37Å; E18-R74 VanDerWaalsContact OE2-NH1 3.15Å; E18-R74 IonicContact OE2-NH2 2.73Å; E18-R74 PolarHBondContact OE2-NH2 3.48Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.19Å; S70-R74 WeakPolarHBondContact O-CB 3.4Å; S70-R74 PolarHBondContact O-N 3.07Å; Q71-R74 PolarHBondContact O-N 2.88Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.88Å; R74-N76 VanDerWaalsContact C-N 3.34Å; R74-L77 PolarHBondContact O-N 3.04Å
75A97.7Very high97.7Very high60 Ų6057.2 Ų57.250%0.49632%0.316SS..Hα-helixtrans-66.6-38.5177.100000111.7Q71 T72 D73 G78 T79Q71-A75 PolarHBondContact O-N 2.97Å; Q71-A75 VanDerWaalsContact O-N 3.12Å; T72-A75 PolarHBondContact O-N 3.07Å; D73-A75 PolarHBondContact O-N 2.73Å; A75-G78 PolarHBondContact O-N 2.95Å; A75-T79 PolarHBondContact O-N 3.28Å; A75-T79 PolarHBondContact O-OG1 2.86Å; A75-T79 VanDerWaalsContact O-OG1 3.04Å
76N98Very high97.7Very high58 Ų5856.2 Ų56.231%0.3131%0.309SS..Hα-helixtrans-65.8-37.6177.9-70.9-16.4000112.1T72 D73 R74 G78 T79 L80 I94T72-N76 WeakPolarHBondContact O-CB 3.38Å; T72-N76 VanDerWaalsContact O-CG 3.22Å; T72-N76 PolarHBondContact O-N 2.88Å; T72-N76 PolarHBondContact O-ND2 3.28Å; D73-N76 PolarHBondContact O-N 3.24Å; R74-N76 VanDerWaalsContact C-N 3.34Å; N76-G78 VanDerWaalsContact C-N 3.29Å; N76-G78 PolarHBondContact O-N 3.25Å; N76-T79 PolarHBondContact O-N 2.8Å; N76-T79 VanDerWaalsContact O-N 3.09Å; N76-L80 WeakPolarHBondContact O-CB 3.33Å; N76-L80 WeakPolarHBondContact O-CG 3.18Å; N76-L80 PolarHBondContact O-N 2.81Å; N76-I94 HydrophobicContact CB-CD1 3.61Å
77L98Very high97.6Very high9 Ų959.6 Ų59.65%0.04733%0.332CS..Hα-helixtrans-57.2-43.4174.8-80.9163.5000111.5P19 D73 R74 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.66Å; D73-L77 WeakPolarHBondContact O-CG 3.38Å; D73-L77 PolarHBondContact O-N 3.49Å; R74-L77 PolarHBondContact O-N 3.04Å; L77-R81 VanDerWaalsContact O-CB 3.26Å; L77-R81 WeakPolarHBondContact O-CB 3.4Å; L77-R81 PolarHBondContact O-N 2.76Å; L77-R81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.05Å; L77-I94 HydrophobicContact CB-CD1 4.39Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.76Å; L77-I94 HydrophobicContact CG-CD1 3.72Å; L77-I94 HydrophobicContact CG-CG1 4.06Å; L77-Y117 HydrophobicContact CD2-CE2 4.37Å
78G96.2Very high97.3Very high35 Ų3562.1 Ų62.136%0.36135%0.345SS..Hα-helixtrans-66.3-39.4174.800000113A75 N76 G82A75-G78 PolarHBondContact O-N 2.95Å; N76-G78 VanDerWaalsContact C-N 3.29Å; N76-G78 PolarHBondContact O-N 3.25Å; G78-G82 PolarHBondContact O-N 3.27Å
79T97.7Very high97Very high56 Ų5663.3 Ų63.334%0.34436%0.356SS..Hα-helixtrans-66.3-49179.2-59.70000111.9A75 N76 G82 Y83A75-T79 PolarHBondContact O-N 3.28Å; A75-T79 PolarHBondContact O-OG1 2.86Å; A75-T79 VanDerWaalsContact O-OG1 3.04Å; N76-T79 PolarHBondContact O-N 2.8Å; N76-T79 VanDerWaalsContact O-N 3.09Å; T79-G82 WeakPolarHBondContact O-CA 3.4Å; T79-G82 PolarHBondContact O-N 3.41Å; T79-G82 VanDerWaalsContact O-N 3.12Å; T79-Y83 HydrophobicContact CG2-CD1 4.47Å; T79-Y83 HydrophobicContact CG2-CD2 4.34Å; T79-Y83 HydrophobicContact CG2-CE1 3.9Å; T79-Y83 HydrophobicContact CG2-CE2 3.75Å; T79-Y83 PolarHBondContact O-N 2.86Å
80L98.1Very high96.8Very high11 Ų1162.3 Ų62.36%0.05836%0.358CS..Hα-helixtrans-64.2-43.6180-68.3175.5000111.2N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.33Å; N76-L80 WeakPolarHBondContact O-CG 3.18Å; N76-L80 PolarHBondContact O-N 2.81Å; L80-G82 PolarHBondContact O-N 3.49Å; L80-Y83 HydrophobicContact CD2-CD2 4.29Å; L80-Y83 PolarHBondContact O-N 3Å; L80-Y84 HydrophobicContact CD2-CE2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.47Å; L80-Y84 PolarHBondContact O-N 3.1Å; L80-I94 HydrophobicContact CD1-CD1 3.55Å; L80-I94 HydrophobicContact CD1-CG1 3.69Å; L80-Y117 HydrophobicContact CB-CD1 4.49Å; L80-Y117 HydrophobicContact CB-CD2 4.11Å; L80-Y117 HydrophobicContact CB-CE1 4.17Å; L80-Y117 HydrophobicContact CB-CE2 3.74Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; 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 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD2 4.35Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-OH 3.29Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å
81R97.1Very high96.8Very high71 Ų7165 Ų6527%0.26838%0.377SS..Hα-helixtrans-52.2-42.2172.1-174.5-171.16817910.9111.7L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.26Å; L77-R81 WeakPolarHBondContact O-CB 3.4Å; L77-R81 PolarHBondContact O-N 2.76Å; L77-R81 VanDerWaalsContact O-N 3.11Å; R81-N85 PolarHBondContact O-N 2.76Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.34Å; R81-Q86 PolarHBondContact O-N 2.97Å; R81-E88 IonicContact CZ-OE1 3.74Å; R81-E88 IonicContact NH1-OE1 3.75Å; R81-E88 PolarHBondContact NH1-OE1 3.02Å; R81-E88 IonicContact NH2-OE1 2.88Å; R81-E88 PolarHBondContact NH2-OE1 3.16Å
82G97.2Very high96.8Very high42 Ų4260.4 Ų60.443%0.43336%0.355SS..Hα-helixtrans-64.7-46174.500000113.3G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.27Å; T79-G82 WeakPolarHBondContact O-CA 3.4Å; T79-G82 PolarHBondContact O-N 3.41Å; T79-G82 VanDerWaalsContact O-N 3.12Å; L80-G82 PolarHBondContact O-N 3.49Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.92Å; G82-N85 PolarHBondContact O-N 2.83Å; G82-N85 VanDerWaalsContact O-N 3.13Å
83Y97.9Very high96.9Very high59 Ų5958.7 Ų58.723%0.23135%0.345CS..Hα-helixtrans-60.5-36.3178.8-68-9000113.2T79 L80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.47Å; T79-Y83 HydrophobicContact CG2-CD2 4.34Å; T79-Y83 HydrophobicContact CG2-CE1 3.9Å; T79-Y83 HydrophobicContact CG2-CE2 3.75Å; T79-Y83 PolarHBondContact O-N 2.86Å; L80-Y83 HydrophobicContact CD2-CD2 4.29Å; L80-Y83 PolarHBondContact O-N 3Å; Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.25Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.32Å; Y83-K145 PolarHBondContact OH-NZ 2.68Å
84Y97.9Very high96.9Very high67 Ų6759 Ų5926%0.26335%0.346SS..THydrogen-bonded Turntrans-92.25179.1-68.3-71.9000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.47Å; L80-Y84 PolarHBondContact O-N 3.1Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.92Å; Y84-Q86 PolarHBondContact O-N 3.27Å; Y84-Y117 AromaticContact CD2-CD1 3.75Å; Y84-Y117 HydrophobicContact CD2-CD1 3.75Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.45Å; Y84-Y122 HydrophobicContact CE2-CE2 4.16Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.18Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.17Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 3.07Å; Y84-D136 VanDerWaalsContact OH-OD1 3.14Å; Y84-D136 PolarHBondContact OH-OD2 3.13Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.95Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.9Very high97Very high153 Ų15357.8 Ų57.882%0.81835%0.345SS*.THydrogen-bonded Turntrans5140.9-177.2-59.1-57.9000113.3R81 G82R81-N85 PolarHBondContact O-N 2.76Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 2.83Å; G82-N85 VanDerWaalsContact O-N 3.13Å
86Q97.3Very high97Very high60 Ų6055.2 Ų55.228%0.2832%0.323SS..  trans-88.2152.7-176.2-70.2169.1-34.400112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.34Å; R81-Q86 PolarHBondContact O-N 2.97Å; Y84-Q86 PolarHBondContact O-N 3.27Å; Q86-H92 PolarHBondContact NE2-CE1 3.28Å; Q86-H92 PolarHBondContact OE1-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; Q86-Y117 PolarHBondContact OE1-OH 3.09Å; Q86-D118 PolarHBondContact NE2-OD2 2.9Å
87S95.4Very high97.1Very high81 Ų8153.8 Ų53.857%0.56632%0.315SS*.  trans-69.6147.4179.91750000112.6A89 G90S87-A89 PolarHBondContact O-N 2.89Å; S87-A89 PolarHBondContact OG-N 2.99Å; S87-G90 PolarHBondContact O-N 2.85Å
88E92.2Very high97.1Very high132 Ų13255.7 Ų55.762%0.61732%0.322SS*.THydrogen-bonded Turntrans-67.5-20.2175-53.5-154.7127.500113.9P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 VanDerWaalsContact CG-O 3.22Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; R81-E88 IonicContact CZ-OE1 3.74Å; R81-E88 IonicContact NH1-OE1 3.75Å; R81-E88 PolarHBondContact NH1-OE1 3.02Å; R81-E88 IonicContact NH2-OE1 2.88Å; R81-E88 PolarHBondContact NH2-OE1 3.16Å; E88-G90 VanDerWaalsContact C-N 3.27Å
89A93.3Very high97.2Very high81 Ų8154 Ų5467%0.66930%0.304SS*.THydrogen-bonded Turntrans-77.4-14.5178.100000113S87S87-A89 PolarHBondContact O-N 2.89Å; S87-A89 PolarHBondContact OG-N 2.99Å
90G94.1Very high97.3Very high26 Ų2651.4 Ų51.427%0.26829%0.288SS..SBendtrans-76.2135.9-179.800000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.31Å; S87-G90 PolarHBondContact O-N 2.85Å; E88-G90 VanDerWaalsContact C-N 3.27Å; G90-H92 PolarHBondContact O-CD2 3.39Å; G90-H92 VanDerWaalsContact O-CD2 3.3Å
91S97.6Very high97.3Very high74 Ų7452.2 Ų52.252%0.51729%0.293SS..  trans-83.4134.8164.8179.80000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.45Å; S12-S91 PolarHBondContact O-OG 3.44Å
92H98.4Very high97.4Very high16 Ų1648.9 Ų48.97%0.07428%0.28CS..  trans-132.5152.8-175.2-65.2-70.3000110.4V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.37Å; S12-H92 PolarHBondContact N-O 3.26Å; S12-H92 PolarHBondContact OG-N 3.21Å; S12-H92 PolarHBondContact OG-O 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.05Å; Q86-H92 PolarHBondContact NE2-CE1 3.28Å; Q86-H92 PolarHBondContact OE1-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; G90-H92 PolarHBondContact O-CD2 3.39Å; G90-H92 VanDerWaalsContact O-CD2 3.3Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.92Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 3.45Å; H92-D118 IonicContact CG-OD1 3.45Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 2.74Å; H92-D118 IonicContact ND1-OD2 3.51Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å
93T98.7Very high97.4Very high33 Ų3347.4 Ų47.420%0.20227%0.265CS..EExtended strand (participates in β ladder)trans-125.6130.1-175.7-54.10000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.9Å; S10-T93 CarbonylContact O-C 3.53Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.38Å; V11-T93 HydrophobicContact CG2-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.94Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.32Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.4Å; T93-D118 PolarHBondContact N-OD1 3.4Å; T93-D118 PolarHBondContact O-N 3.45Å
94I98.7Very high97.2Very high8 Ų850.3 Ų50.34%0.04129%0.294CS..EExtended strand (participates in β ladder)trans-106.1133162.8-65.4174.1000107.8T9 S10 N76 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.12Å; S10-I94 PolarHBondContact N-O 2.83Å; S10-I94 PolarHBondContact O-N 2.84Å; N76-I94 HydrophobicContact CB-CD1 3.61Å; L77-I94 HydrophobicContact CB-CD1 4.39Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.76Å; L77-I94 HydrophobicContact CG-CD1 3.72Å; L77-I94 HydrophobicContact CG-CG1 4.06Å; L80-I94 HydrophobicContact CD1-CD1 3.55Å; L80-I94 HydrophobicContact CD1-CG1 3.69Å; I94-A116 WeakPolarHBondContact CA-O 3.42Å; I94-Y117 HydrophobicContact CG1-CD2 3.85Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å
95Q98.8Very high97Very high81 Ų8151.2 Ų51.238%0.37930%0.303SS..EExtended strand (participates in β ladder)trans-122.5145.2170.9-65.4172-94.500109.3T8 T9 T93 D115 A116T8-Q95 WeakPolarHBondContact O-CA 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å; T93-Q95 HydrophobicContact CG2-CG 3.94Å; Q95-D115 CarbonylContact O-C 3.56Å; Q95-D115 WeakPolarHBondContact O-CA 3.33Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 2.86Å
96M98.6Very high96.9Very high7 Ų744.6 Ų44.63%0.03427%0.271CS..EExtended strand (participates in β ladder)trans-142133.6-179.7176.8-168.784.200109.3F7 T8 Q69 Y98 R113 Q114F7-M96 CarbonylContact C-O 3.57Å; F7-M96 WeakPolarHBondContact CA-O 3.47Å; T8-M96 HydrophobicContact CG2-CE 3.53Å; T8-M96 PolarHBondContact N-O 2.84Å; T8-M96 PolarHBondContact O-N 3.32Å; T8-M96 WeakPolarHBondContact OG1-CB 3.24Å; T8-M96 VanDerWaalsContact OG1-CE 3.28Å; T8-M96 WeakPolarHBondContact OG1-CE 3.44Å; Q69-M96 HydrophobicContact CG-CE 4.17Å; M96-Y98 HydrophobicContact CE-CD1 3.57Å; M96-Y98 HydrophobicContact CE-CE1 3.45Å; M96-Y98 VanDerWaalsContact CE-CE1 3.45Å; M96-Y98 HydrophobicContact CG-CD1 4.47Å; M96-Y98 HydrophobicContact SD-CD1 4.46Å; M96-R113 VanDerWaalsContact CG-CZ 3.47Å; M96-R113 PolarHBondContact SD-NH1 3.34Å; M96-R113 PolarHBondContact SD-NH2 3.49Å; M96-Q114 CarbonylContact C-O 3.51Å; M96-Q114 WeakPolarHBondContact CA-O 3.43Å
97M98.7Very high96.9Very high28 Ų2849.6 Ų49.614%0.13829%0.287CS..EExtended strand (participates in β ladder)trans-123.9131.6171.7-177-81.2-6800109.1Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.23Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.03Å; 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 4.28Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; M97-R113 CarbonylContact O-C 3.59Å; M97-R113 WeakPolarHBondContact O-CA 3.44Å; M97-Q114 HydrophobicContact CE-CG 4.36Å; M97-Q114 PolarHBondContact N-O 2.96Å; M97-Q114 PolarHBondContact O-N 3.01Å
98Y98.6Very high97Very high49 Ų4948.5 Ų48.519%0.19227%0.273CS..EExtended strand (participates in β ladder)trans-146.3157.4171.570.8-81.1000111.2Y6 M96 Y112 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.43Å; Y6-Y98 AromaticContact CD2-CE2 3.79Å; Y6-Y98 HydrophobicContact CD2-CE2 3.79Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.23Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 3.48Å; Y6-Y98 PolarHBondContact O-N 3Å; M96-Y98 HydrophobicContact CE-CD1 3.57Å; M96-Y98 HydrophobicContact CE-CE1 3.45Å; M96-Y98 VanDerWaalsContact CE-CE1 3.45Å; M96-Y98 HydrophobicContact CG-CD1 4.47Å; M96-Y98 HydrophobicContact SD-CD1 4.46Å; Y98-Y112 WeakPolarHBondContact CA-O 3.21Å; Y98-Y112 WeakPolarHBondContact CB-O 3.33Å; Y98-Y158 AromaticContact CD2-CE1 3.89Å; Y98-Y158 HydrophobicContact CD2-CE1 3.89Å; 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)trans159.4-175.8-178.600000113.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.35Å; G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.4Å; G99-Y112 PolarHBondContact N-O 2.96Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.45Å; G99-L159 WeakPolarHBondContact O-CD2 3.24Å
100C98.8Very high97.5Very high0 Ų047.6 Ų47.60%025%0.254CS..EExtended strand (participates in β ladder)trans-136.7152.5-174.956.80000111.4S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.37Å; M4-C100 PolarHBondContact N-O 3Å; M4-C100 PolarHBondContact O-N 3.04Å; C100-F108 HydrophobicContact CB-CD2 4.4Å; C100-F108 HydrophobicContact CB-CE2 4.1Å; C100-R110 CarbonylContact C-O 3.51Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.3Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.92Å; C100-C163 WeakPolarHBondContact SG-CB 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.43Å
101D98.6Very high97.7Very high29 Ų2946.6 Ų46.616%0.15524%0.243CC..EExtended strand (participates in β ladder)trans-114.2142.7173.5-64.2-0.1000109.6H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.55Å; H2-D101 WeakPolarHBondContact O-CA 3.37Å; S3-D101 WeakPolarHBondContact CB-OD1 3.39Å; R5-D101 IonicContact CZ-OD1 3.18Å; R5-D101 IonicContact NE-OD1 2.73Å; R5-D101 PolarHBondContact NE-OD1 2.84Å; R5-D101 VanDerWaalsContact NH2-CG 3.33Å; R5-D101 IonicContact NH2-OD1 2.67Å; R5-D101 PolarHBondContact NH2-OD1 2.86Å; R5-D101 IonicContact NH2-OD2 3.42Å; R5-D101 PolarHBondContact NH2-OD2 3.14Å; R5-D101 VanDerWaalsContact NH2-OD2 3.1Å; D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 PolarHBondContact O-N 3.42Å; D101-R110 HydrophobicContact CB-CB 4.48Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 2.93Å; D101-Y112 HydrophobicContact CB-CE2 4.5Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.37Å; D101-Y112 PolarHBondContact OD2-OH 3.25Å
102V98.5Very high97.7Very high1 Ų144.7 Ų44.71%0.00623%0.225CC..EExtended strand (participates in β ladder)trans-126.1147.1176.7-61.30000111.8S1 H2 R107 V164 L167 L171S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.23Å; S1-V102 WeakPolarHBondContact CB-O 3.38Å; H2-V102 HydrophobicContact CB-CG2 4.02Å; H2-V102 PolarHBondContact N-O 2.61Å; H2-V102 PolarHBondContact O-N 3.35Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.36Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.92Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.63Å; V102-L167 HydrophobicContact CG2-CG 4.18Å; V102-L171 HydrophobicContact CG2-CD1 4.45Å
103G97.4Very high97.7Very high10 Ų1045.2 Ų45.210%0.10323%0.226CC..  trans-67.7173.2173.800000112.1D105 G106 R107G103-D105 PolarHBondContact O-N 3.48Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.01Å; G103-R107 PolarHBondContact N-O 3.29Å
104S93.4Very high97.7Very high120 Ų12047.4 Ų47.484%0.83923%0.234SC*.THydrogen-bonded Turntrans-62.2-22.4172520000112.9
105D94.4Very high97.7Very high86 Ų8648 Ų4846%0.4624%0.237SC..THydrogen-bonded Turntrans-84.64.5171.661.67.8000113.2G103 R107G103-D105 PolarHBondContact O-N 3.48Å; D105-R107 PolarHBondContact O-N 2.92Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.4Å; D105-R107 IonicContact OD1-NE 3.82Å; D105-R107 IonicContact OD2-CZ 3.13Å; D105-R107 IonicContact OD2-NE 2.69Å; D105-R107 PolarHBondContact OD2-NE 3.45Å; D105-R107 IonicContact OD2-NH2 2.72Å; D105-R107 PolarHBondContact OD2-NH2 2.91Å
106G94.6Very high97.7Very high15 Ų1544.9 Ų44.916%0.15523%0.226CC..  trans733-178.500000114.5G103 R168G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.01Å; G106-R168 PolarHBondContact O-NE 2.9Å; G106-R168 PolarHBondContact O-NH2 3.43Å
107R97.4Very high97.7Very high164 Ų16445.1 Ų45.162%0.61923%0.226SC*.  trans-75.7147.5179-68.5-170.8-69167.2-2.5111.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.36Å; G103-R107 PolarHBondContact N-O 3.29Å; D105-R107 PolarHBondContact O-N 2.92Å; D105-R107 WeakPolarHBondContact OD1-CB 3.29Å; D105-R107 PolarHBondContact OD1-N 3.4Å; D105-R107 IonicContact OD1-NE 3.82Å; D105-R107 IonicContact OD2-CZ 3.13Å; D105-R107 IonicContact OD2-NE 2.69Å; D105-R107 PolarHBondContact OD2-NE 3.45Å; D105-R107 IonicContact OD2-NH2 2.72Å; D105-R107 PolarHBondContact OD2-NH2 2.91Å; R107-L109 PolarHBondContact O-N 3.47Å
108F98.4Very high97.7Very high58 Ų5846.7 Ų46.725%0.25424%0.235SC..EExtended strand (participates in β ladder)trans-55.2131.2175.3-179.1-103000111C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.4Å; C100-F108 HydrophobicContact CB-CE2 4.1Å; F108-R110 VanDerWaalsContact CE2-C 3.44Å; F108-R110 WeakPolarHBondContact CE2-O 3.04Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å; F108-L129 HydrophobicContact CE1-CD1 4.03Å; F108-L129 HydrophobicContact CZ-CD1 3.73Å; F108-L159 WeakPolarHBondContact CE2-O 2.98Å; F108-E160 HydrophobicContact CD1-CG 4.15Å; F108-E160 HydrophobicContact CE1-CG 3.91Å; F108-E160 HydrophobicContact CE2-CG 4.36Å; F108-E160 HydrophobicContact CG-CG 4.48Å; F108-E160 HydrophobicContact CZ-CG 4Å; F108-V164 HydrophobicContact CB-CG2 4.04Å; F108-V164 HydrophobicContact CD2-CG2 3.64Å; F108-V164 HydrophobicContact CG-CG2 4.32Å
109L97.9Very high97.6Very high108 Ų10847.1 Ų47.157%0.56525%0.254SS*.EExtended strand (participates in β ladder)trans-110.5-48.6173.6-66.6-179.5000111.5D101 R107D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 PolarHBondContact O-N 3.42Å; R107-L109 PolarHBondContact O-N 3.47Å
110R97.7Very high97.6Very high87 Ų8754.6 Ų54.633%0.32829%0.287SS..EExtended strand (participates in β ladder)trans-157.1148-172-172.9162.9166.9154.16.6111.7C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.51Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.3Å; D101-R110 HydrophobicContact CB-CB 4.48Å; D101-R110 PolarHBondContact N-O 3.03Å; D101-R110 PolarHBondContact O-N 2.93Å; F108-R110 VanDerWaalsContact CE2-C 3.44Å; F108-R110 WeakPolarHBondContact CE2-O 3.04Å; R110-Y112 HydrophobicContact CB-CE2 4.09Å; R110-Y112 WeakPolarHBondContact CD-OH 3.36Å; R110-Y112 HydrophobicContact CG-CD2 4.48Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.76Å; R110-Y112 VanDerWaalsContact NE-CE1 3.29Å; R110-Y112 PolarHBondContact NE-OH 3.47Å; R110-E127 IonicContact CZ-OE1 3.57Å; R110-E127 IonicContact NH1-OE1 3.5Å; R110-E127 PolarHBondContact NH1-OE1 2.81Å; R110-E127 IonicContact NH1-OE2 3.94Å; R110-E127 VanDerWaalsContact NH2-CD 3.28Å; R110-E127 VanDerWaalsContact NH2-CG 3.29Å; R110-E127 IonicContact NH2-OE1 2.79Å; R110-E127 PolarHBondContact NH2-OE1 2.04Å
111G98.2Very high97.6Very high4 Ų460.8 Ų60.84%0.04132%0.32CS..EExtended strand (participates in β ladder)trans-118.6153.4174.200000110.8G99 F108G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.4Å; F108-G111 VanDerWaalsContact CZ-N 3.26Å
112Y97.9Very high97.6Very high35 Ų3560 Ų6014%0.13732%0.315CS..EExtended strand (participates in β ladder)trans-134.4139-177.8-57.4-94000110.3R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CZ 3.3Å; M97-Y112 HydrophobicContact CE-CD1 4.28Å; M97-Y112 HydrophobicContact CE-CG 4.33Å; Y98-Y112 WeakPolarHBondContact CA-O 3.21Å; Y98-Y112 WeakPolarHBondContact CB-O 3.33Å; G99-Y112 PolarHBondContact N-O 2.96Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.45Å; D101-Y112 HydrophobicContact CB-CE2 4.5Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.37Å; D101-Y112 PolarHBondContact OD2-OH 3.25Å; R110-Y112 HydrophobicContact CB-CE2 4.09Å; R110-Y112 WeakPolarHBondContact CD-OH 3.36Å; R110-Y112 HydrophobicContact CG-CD2 4.48Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.76Å; R110-Y112 VanDerWaalsContact NE-CE1 3.29Å; R110-Y112 PolarHBondContact NE-OH 3.47Å
113R98.2Very high97.7Very high26 Ų2660.1 Ų60.110%0.09832%0.315CS..EExtended strand (participates in β ladder)trans-150.4116.7161.4171.764.4-174.5-1381.8108M96 M97 D115 L125 W132 L155M96-R113 VanDerWaalsContact CG-CZ 3.47Å; M96-R113 PolarHBondContact SD-NH1 3.34Å; M96-R113 PolarHBondContact SD-NH2 3.49Å; M97-R113 CarbonylContact O-C 3.59Å; M97-R113 WeakPolarHBondContact O-CA 3.44Å; R113-D115 IonicContact CZ-OD1 3.69Å; R113-D115 IonicContact CZ-OD2 3.15Å; R113-D115 IonicContact NE-OD1 3.87Å; R113-D115 PolarHBondContact NE-OD1 3.41Å; R113-D115 IonicContact NE-OD2 3.59Å; R113-D115 IonicContact NH2-OD1 3.91Å; R113-D115 PolarHBondContact NH2-OD1 2.92Å; R113-D115 IonicContact NH2-OD2 2.7Å; R113-D115 PolarHBondContact NH2-OD2 2.71Å; R113-L125 HydrophobicContact CB-CB 3.84Å; R113-L125 HydrophobicContact CB-CD2 4.17Å; R113-L125 PolarHBondContact O-N 3.37Å; R113-W132 HydrophobicContact CG-CH2 4.31Å; R113-W132 HydrophobicContact CG-CZ3 4.26Å; R113-L155 HydrophobicContact CB-CD1 4.35Å; R113-L155 HydrophobicContact CG-CD1 3.94Å
114Q98.3Very high97.7Very high80 Ų8060.8 Ų60.837%0.37432%0.32SS..EExtended strand (participates in β ladder)trans-141.6133.1-177.8-59.1178.4-0.700109.5M96 M97 A124M96-Q114 CarbonylContact C-O 3.51Å; M96-Q114 WeakPolarHBondContact CA-O 3.43Å; M97-Q114 HydrophobicContact CE-CG 4.36Å; M97-Q114 PolarHBondContact N-O 2.96Å; M97-Q114 PolarHBondContact O-N 3.01Å; Q114-A124 HydrophobicContact CB-CB 4.48Å; Q114-A124 HydrophobicContact CG-CB 3.91Å
115D98.6Very high98Very high19 Ų1955.6 Ų55.610%0.10228%0.283CS..EExtended strand (participates in β ladder)trans-122.2139.5-178.7-59.830.4000108.2Q95 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.56Å; Q95-D115 WeakPolarHBondContact O-CA 3.33Å; R113-D115 IonicContact CZ-OD1 3.69Å; R113-D115 IonicContact CZ-OD2 3.15Å; R113-D115 IonicContact NE-OD1 3.87Å; R113-D115 PolarHBondContact NE-OD1 3.41Å; R113-D115 IonicContact NE-OD2 3.59Å; R113-D115 IonicContact NH2-OD1 3.91Å; R113-D115 PolarHBondContact NH2-OD1 2.92Å; R113-D115 IonicContact NH2-OD2 2.7Å; R113-D115 PolarHBondContact NH2-OD2 2.71Å; D115-Y122 WeakPolarHBondContact O-CA 3.5Å; D115-Y122 VanDerWaalsContact O-CB 3.32Å; D115-Y122 WeakPolarHBondContact O-CB 3.26Å; D115-Y122 PolarHBondContact O-N 3.11Å; D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 3.11Å; D115-I123 PolarHBondContact O-N 3.36Å; D115-I123 VanDerWaalsContact O-N 3.15Å
116A98.8Very high98.2Very high17 Ų1753.5 Ų53.514%0.1427%0.272CS..EExtended strand (participates in β ladder)trans-129.2147.9179.500000110.6I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.42Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 2.86Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.28Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.3Å
117Y98.8Very high98.3Very high11 Ų1159.3 Ų59.34%0.04330%0.295CS..EExtended strand (participates in β ladder)trans-127.4127.9178.7-174.6-117000110.4L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.37Å; L80-Y117 HydrophobicContact CB-CD1 4.49Å; L80-Y117 HydrophobicContact CB-CD2 4.11Å; L80-Y117 HydrophobicContact CB-CE1 4.17Å; L80-Y117 HydrophobicContact CB-CE2 3.74Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; 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 4.38Å; 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 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CE1 3.84Å; Y84-Y117 HydrophobicContact CE2-CG 4.47Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Q86-Y117 PolarHBondContact OE1-OH 3.09Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.92Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.32Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.4Å; I94-Y117 HydrophobicContact CG1-CD2 3.85Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å; Y117-G119 PolarHBondContact O-N 2.99Å; Y117-K120 PolarHBondContact N-O 2.94Å; Y117-K120 PolarHBondContact O-N 3.23Å
118D98.3Very high98.3Very high62 Ų6255.3 Ų55.333%0.33229%0.286SS..THydrogen-bonded Turntrans49.839.5-175.9-67.1-21.5000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 3.45Å; H92-D118 IonicContact CG-OD1 3.45Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 2.74Å; H92-D118 IonicContact ND1-OD2 3.51Å; H92-D118 PolarHBondContact ND1-OD2 3.36Å; T93-D118 PolarHBondContact N-OD1 3.4Å; T93-D118 PolarHBondContact O-N 3.45Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.17Å
119G97.6Very high98.3Very high57 Ų5752.8 Ų52.859%0.58828%0.275SS*.THydrogen-bonded Turntrans77.38.6178.100000115.2Y117Y117-G119 PolarHBondContact O-N 2.99Å
120K98.5Very high98.3Very high158 Ų15852.3 Ų52.369%0.68727%0.27SS*.EExtended strand (participates in β ladder)trans-115145.3176.3-61.9179.9-177.31780110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.28Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.3Å; Y117-K120 PolarHBondContact N-O 2.94Å; Y117-K120 PolarHBondContact O-N 3.23Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.17Å; K120-Y122 PolarHBondContact O-N 3.22Å
121D98.7Very high98.3Very high129 Ų12950.1 Ų50.169%0.6927%0.267SS*.EExtended strand (participates in β ladder)trans-53135.4173.8-65-28.1000110.5A135D121-A135 HydrophobicContact CB-CB 4.38Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å
122Y98.8Very high98.3Very high12 Ų1250.4 Ų50.45%0.04727%0.267CS..EExtended strand (participates in β ladder)trans-114.8-62.9179.6179-109.8000110.5L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.35Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-OH 3.29Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å; Y84-Y122 HydrophobicContact CE2-CD2 4.45Å; Y84-Y122 HydrophobicContact CE2-CE2 4.16Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.18Å; D115-Y122 WeakPolarHBondContact O-CA 3.5Å; D115-Y122 VanDerWaalsContact O-CB 3.32Å; D115-Y122 WeakPolarHBondContact O-CB 3.26Å; D115-Y122 PolarHBondContact O-N 3.11Å; K120-Y122 PolarHBondContact O-N 3.22Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.08Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 3.11Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.48Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.41Å; Y122-T142 PolarHBondContact OH-OG1 2.84Å
123I98.8Very high98.4Very high4 Ų452.4 Ų52.42%0.02128%0.283CS..EExtended strand (participates in β ladder)trans-148.4141.2178-163.3172.7000110.8D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 3.11Å; D115-I123 PolarHBondContact O-N 3.36Å; D115-I123 VanDerWaalsContact O-N 3.15Å; I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.14Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T142 HydrophobicContact CD1-CG2 4.23Å; I123-Q143 HydrophobicContact CD1-CB 3.89Å; I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 4.13Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å
124A98.8Very high98.4Very high25 Ų2552.3 Ų52.321%0.20729%0.288CS..EExtended strand (participates in β ladder)trans-132.2138.5-179.900000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.48Å; Q114-A124 HydrophobicContact CG-CB 3.91Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.37Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 2.85Å
125L98.8Very high98.4Very high10 Ų1051.3 Ų51.35%0.05229%0.294CS..EExtended strand (participates in β ladder)trans-73.5128.4167.5-175.467.4000108.5R113 L129 W132 A152 L155 L159R113-L125 HydrophobicContact CB-CB 3.84Å; R113-L125 HydrophobicContact CB-CD2 4.17Å; R113-L125 PolarHBondContact O-N 3.37Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; L125-W132 HydrophobicContact CB-CE3 4.05Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.69Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-A152 HydrophobicContact CD1-CB 4Å; L125-L155 HydrophobicContact CD2-CB 4.3Å; L125-L155 HydrophobicContact CD2-CD1 4.47Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å
126N98.6Very high98.4Very high43 Ų4353 Ų5323%0.2330%0.303CS..  trans-72.3164.4-180-67.7-26.8000111.4D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.91Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.88Å; N126-S131 WeakPolarHBondContact CB-O 3.2Å; N126-S131 WeakPolarHBondContact CB-OG 3.04Å; N126-S131 PolarHBondContact N-O 3.05Å; N126-S131 PolarHBondContact ND2-OG 3.3Å; N126-T133 PolarHBondContact ND2-OG1 3.44Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
127E97.7Very high98.4Very high136 Ų13658.5 Ų58.564%0.63633%0.327SS*.THydrogen-bonded Turntrans-60.6-22.4-178.9-63.2-174.9-171.700113.4R110 L129R110-E127 IonicContact CZ-OE1 3.57Å; R110-E127 IonicContact NH1-OE1 3.5Å; R110-E127 PolarHBondContact NH1-OE1 2.81Å; R110-E127 IonicContact NH1-OE2 3.94Å; R110-E127 VanDerWaalsContact NH2-CD 3.28Å; R110-E127 VanDerWaalsContact NH2-CG 3.29Å; R110-E127 IonicContact NH2-OE1 2.79Å; R110-E127 PolarHBondContact NH2-OE1 2.04Å; E127-L129 PolarHBondContact O-N 2.83Å
128D97.7Very high98.3Very high80 Ų8058.4 Ų58.443%0.42833%0.328SS..THydrogen-bonded Turntrans-71.5-10.6174.2688.5000113.7N126 H130 S131N126-D128 PolarHBondContact O-N 2.91Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-H130 PolarHBondContact O-CD2 3.47Å; D128-H130 PolarHBondContact O-N 2.71Å; D128-H130 VanDerWaalsContact O-N 3.16Å; D128-H130 PolarHBondContact OD1-N 3.03Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.34Å; D128-S131 PolarHBondContact OD1-OG 2.74Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.03Å; D128-S131 PolarHBondContact OD2-OG 3.27Å
129L98.2Very high98.3Very high5 Ų555.4 Ų55.43%0.02631%0.312CS..SBendtrans56.122.7-175.5-49.9177.8000114.3F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 4.03Å; F108-L129 HydrophobicContact CZ-CD1 3.73Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; N126-L129 PolarHBondContact O-N 2.88Å; E127-L129 PolarHBondContact O-N 2.83Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; L129-L159 HydrophobicContact CD2-CD1 4.12Å; L129-E160 HydrophobicContact CD1-CG 4.06Å
130H97.4Very high98.4Very high99 Ų9955.5 Ų55.546%0.45830%0.297SS..SBendtrans-126.5-34.6-176.8-78.4-64.2000112.8D128 R156D128-H130 PolarHBondContact O-CD2 3.47Å; D128-H130 PolarHBondContact O-N 2.71Å; D128-H130 VanDerWaalsContact O-N 3.16Å; D128-H130 PolarHBondContact OD1-N 3.03Å; H130-R156 PolarHBondContact CE1-NH1 3.41Å; H130-R156 VanDerWaalsContact CE1-NH1 3.25Å; H130-R156 PolarHBondContact NE2-NH1 3.34Å
131S97.9Very high98.4Very high40 Ų4051 Ų5128%0.2828%0.28SS..  trans-113.9163.2-175.165.50000112N126 D128N126-S131 WeakPolarHBondContact CB-O 3.2Å; N126-S131 WeakPolarHBondContact CB-OG 3.04Å; N126-S131 PolarHBondContact N-O 3.05Å; N126-S131 PolarHBondContact ND2-OG 3.3Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.34Å; D128-S131 PolarHBondContact OD1-OG 2.74Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.03Å; D128-S131 PolarHBondContact OD2-OG 3.27Å
132W98.7Very high98.4Very high11 Ų1145.7 Ų45.74%0.04225%0.252CS..EExtended strand (participates in β ladder)trans-119.9145.2-176.8-61.493.1000110.9R113 I123 A124 L125 Q143 W146 V151 A152 L155R113-W132 HydrophobicContact CG-CH2 4.31Å; R113-W132 HydrophobicContact CG-CZ3 4.26Å; I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.14Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.37Å; L125-W132 HydrophobicContact CB-CE3 4.05Å; L125-W132 HydrophobicContact CB-CH2 4.15Å; L125-W132 HydrophobicContact CB-CZ3 3.69Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; W132-Q143 HydrophobicContact CB-CG 4.06Å; W132-Q143 PolarHBondContact O-NE2 2.83Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.84Å; 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 4.44Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.49Å; W132-W146 HydrophobicContact CZ3-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.49Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; W132-V151 HydrophobicContact CH2-CG1 4.47Å; W132-V151 HydrophobicContact CZ2-CB 4.29Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; W132-L155 HydrophobicContact CH2-CD1 3.41Å; W132-L155 VanDerWaalsContact CH2-CD1 3.41Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å
133T98.8Very high98.4Very high77 Ų7747 Ų4747%0.47226%0.259SS..EExtended strand (participates in β ladder)trans-107.4117.1165.9-66.20000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.34Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 2.85Å; N126-T133 PolarHBondContact ND2-OG1 3.44Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
134A98.7Very high98.4Very high24 Ų2453.8 Ų53.820%0.19828%0.284CS..EExtended strand (participates in β ladder)trans-96.4132.3175.400000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.99Å; A134-Q143 HydrophobicContact CB-CB 4.43Å
135A98.5Very high98.3Very high59 Ų5958 Ų5849%0.48830%0.298SS..SBendtrans-75.5-30.4-176.300000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.38Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.08Å
136D98.3Very high98.3Very high55 Ų5560 Ų6029%0.29431%0.305SS..SBendtrans-151.4-176.3-178.667.928000113.3Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.17Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 3.07Å; Y84-D136 VanDerWaalsContact OH-OD1 3.14Å; Y84-D136 PolarHBondContact OH-OD2 3.13Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.48Å; D136-A138 WeakPolarHBondContact OD1-CA 3.47Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 3.3Å; D136-A139 PolarHBondContact O-N 3.27Å; D136-A139 PolarHBondContact OD1-N 3.28Å; D136-Q140 WeakPolarHBondContact O-CG 3.32Å; D136-Q140 PolarHBondContact O-N 3.39Å
137M98Very high98.3Very high132 Ų13262.3 Ų62.365%0.6531%0.314SS*.Hα-helixtrans-63.3-29.7-179.5-65.5-57.7-59.700113.6Q140M137-Q140 PolarHBondContact SD-OE1 2.87Å
138A97.9Very high98.3Very high8 Ų860 Ų607%0.06632%0.318CS..Hα-helixtrans-74.8-39.1176.500000110.6Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.95Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 3.11Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.48Å; D136-A138 WeakPolarHBondContact OD1-CA 3.47Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 3.3Å; A138-Q140 VanDerWaalsContact C-N 3.3Å; A138-Q140 PolarHBondContact O-N 3.11Å; A138-I141 WeakPolarHBondContact O-CB 3.07Å; A138-I141 PolarHBondContact O-N 2.89Å
139A98.5Very high98.4Very high0 Ų059.1 Ų59.10%032%0.322CS..Hα-helixtrans-63-34.5172.900000112.8Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.48Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 PolarHBondContact O-N 3.27Å; D136-A139 PolarHBondContact OD1-N 3.28Å; A139-I141 PolarHBondContact O-N 2.88Å; A139-T142 PolarHBondContact O-N 2.84Å; A139-Q143 PolarHBondContact O-N 2.85Å
140Q98.7Very high98.3Very high59 Ų5966.4 Ų66.428%0.27635%0.349SS..Hα-helixtrans-60.3-28.6174.1-72.4176.614.900113.1A134 D136 M137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.99Å; D136-Q140 WeakPolarHBondContact O-CG 3.32Å; D136-Q140 PolarHBondContact O-N 3.39Å; M137-Q140 PolarHBondContact SD-OE1 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.3Å; A138-Q140 PolarHBondContact O-N 3.11Å; Q140-R144 WeakPolarHBondContact O-CG 3.5Å; Q140-R144 PolarHBondContact O-N 2.61Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.4Very high98.4Very high62 Ų6263 Ų6332%0.31834%0.336SS..Hα-helixtrans-65.7-45174.8-57.5171.2000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.29Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CD1 4.41Å; Y83-I141 HydrophobicContact CE1-CG2 4.25Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.32Å; A138-I141 WeakPolarHBondContact O-CB 3.07Å; A138-I141 PolarHBondContact O-N 2.89Å; A139-I141 PolarHBondContact O-N 2.88Å; I141-K145 WeakPolarHBondContact O-CG 3.45Å; I141-K145 PolarHBondContact O-N 3.17Å
142T98.4Very high98.4Very high18 Ų1861.5 Ų61.511%0.1133%0.325CS..Hα-helixtrans-66.2-43.6176.4-66.20000111.4Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.41Å; Y122-T142 PolarHBondContact OH-OG1 2.84Å; I123-T142 HydrophobicContact CD1-CG2 4.23Å; A139-T142 PolarHBondContact O-N 2.84Å; T142-R144 PolarHBondContact O-N 3.22Å; T142-K145 WeakPolarHBondContact O-CB 3.33Å; T142-K145 PolarHBondContact O-N 3.06Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.87Å; T142-W146 HydrophobicContact CG2-CE3 4.41Å; T142-W146 HydrophobicContact CG2-CG 4.18Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 WeakPolarHBondContact O-CB 3.36Å; T142-W146 PolarHBondContact O-N 2.84Å
143Q98.7Very high98.4Very high39 Ų3965.6 Ų65.618%0.18235%0.345CS..Hα-helixtrans-51.4-53.917517617414.900111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.89Å; W132-Q143 HydrophobicContact CB-CG 4.06Å; W132-Q143 PolarHBondContact O-NE2 2.83Å; A134-Q143 HydrophobicContact CB-CB 4.43Å; A139-Q143 PolarHBondContact O-N 2.85Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.19Å; Q143-W146 PolarHBondContact O-N 3Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 2.94Å; Q143-E147 WeakPolarHBondContact O-CB 3.35Å; Q143-E147 WeakPolarHBondContact O-CG 3.47Å; Q143-E147 PolarHBondContact O-N 3.4Å
144R98.7Very high98.3Very high147 Ų14768.7 Ų68.756%0.55535%0.354SS*.Hα-helixtrans-59.3-38.5-179.8-69171.2-165.5147.29.2112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.5Å; Q140-R144 PolarHBondContact O-N 2.61Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.22Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.35Å; R144-A148 PolarHBondContact O-N 2.84Å
145K98.3Very high98.2Very high114 Ų11468.9 Ų68.950%0.49635%0.351SS..Hα-helixtrans-66-44.5176.2-72.7177.1171.8-172.60111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.68Å; I141-K145 WeakPolarHBondContact O-CG 3.45Å; I141-K145 PolarHBondContact O-N 3.17Å; T142-K145 WeakPolarHBondContact O-CB 3.33Å; T142-K145 PolarHBondContact O-N 3.06Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.19Å; K145-A148 PolarHBondContact O-N 3.05Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 3.44Å
146W98.4Very high98.2Very high52 Ų5270 Ų7020%0.19734%0.343CS..Hα-helixtrans-70.1-36.1-178.6-76.411.4000112.5I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 4.13Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.84Å; 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 4.44Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.49Å; W132-W146 HydrophobicContact CZ3-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.49Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; T142-W146 HydrophobicContact CG2-CD2 3.87Å; T142-W146 HydrophobicContact CG2-CE3 4.41Å; T142-W146 HydrophobicContact CG2-CG 4.18Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 WeakPolarHBondContact O-CB 3.36Å; T142-W146 PolarHBondContact O-N 2.84Å; Q143-W146 PolarHBondContact O-N 3Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.15Å; W146-R150 PolarHBondContact O-N 3.47Å; W146-V151 HydrophobicContact CB-CB 4.01Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CG1 4.3Å; W146-V151 HydrophobicContact CE3-CG1 4.48Å; W146-V151 HydrophobicContact CG-CB 4.16Å; W146-V151 HydrophobicContact CG-CG1 4.44Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.92Å
147E98.5Very high98.2Very high92 Ų9270.5 Ų70.543%0.4336%0.355SS..Hα-helixtrans-64.4-48.4171.8-73170.1174.500111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 2.94Å; Q143-E147 WeakPolarHBondContact O-CB 3.35Å; Q143-E147 WeakPolarHBondContact O-CG 3.47Å; Q143-E147 PolarHBondContact O-N 3.4Å; E147-A149 PolarHBondContact O-N 2.81Å; E147-R150 PolarHBondContact O-N 3.38Å
148A98.4Very high98.2Very high87 Ų8767.2 Ų67.272%0.71934%0.336SS*.Hα-helixtrans-60.6-35.3176.800000112.6R144 K145R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.35Å; R144-A148 PolarHBondContact O-N 2.84Å; K145-A148 PolarHBondContact O-N 3.05Å
149A98.1Very high98.3Very high61 Ų6166.9 Ų66.950%0.50433%0.333SS..THydrogen-bonded Turntrans-87.91.2176.800000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 3.44Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.15Å; E147-A149 PolarHBondContact O-N 2.81Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 3.19Å
150R97.9Very high98.3Very high158 Ų15870.5 Ų70.560%0.59635%0.35SS*.THydrogen-bonded Turntrans52.539-179.1-60.4175.9171.4-137.66.8114.1W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.47Å; E147-R150 PolarHBondContact O-N 3.38Å; R150-A152 PolarHBondContact O-N 3.45Å; R150-E153 HydrophobicContact CB-CG 4.25Å; R150-E153 WeakPolarHBondContact CD-OE1 3.36Å; R150-E153 IonicContact CZ-OE1 3.28Å; R150-E153 IonicContact NE-OE1 3.57Å; R150-E153 IonicContact NH1-OE1 3.27Å; R150-E153 PolarHBondContact NH1-OE1 2.93Å; R150-E153 IonicContact NH1-OE2 3.04Å; R150-E153 PolarHBondContact O-N 3.38Å; R150-E153 VanDerWaalsContact O-N 3.11Å
151V98.3Very high98.3Very high29 Ų2968.8 Ų68.818%0.17635%0.348CS..Hα-helixtrans-59.3-34.3-177.7176.50000111.9W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.47Å; W132-V151 HydrophobicContact CZ2-CB 4.29Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 4.01Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CG1 4.3Å; W146-V151 HydrophobicContact CE3-CG1 4.48Å; W146-V151 HydrophobicContact CG-CB 4.16Å; W146-V151 HydrophobicContact CG-CG1 4.44Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.92Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 3.19Å; V151-E153 VanDerWaalsContact C-N 3.31Å; V151-E153 PolarHBondContact O-N 2.87Å; V151-Q154 PolarHBondContact O-N 2.91Å; V151-L155 HydrophobicContact CG1-CD1 3.87Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 PolarHBondContact O-N 3.48Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.4Very high98.2Very high7 Ų768.6 Ų68.66%0.05835%0.349CS..Hα-helixtrans-59.8-37.6177.700000112.8L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 4Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; R150-A152 PolarHBondContact O-N 3.45Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 3.33Å; A152-L155 PolarHBondContact O-N 2.87Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 3.39Å
153E97.8Very high98.3Very high98 Ų9867.7 Ų67.746%0.45834%0.344SS..Hα-helixtrans-63.5-41.2179-63.8177.9-16700111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.25Å; R150-E153 WeakPolarHBondContact CD-OE1 3.36Å; R150-E153 IonicContact CZ-OE1 3.28Å; R150-E153 IonicContact NE-OE1 3.57Å; R150-E153 IonicContact NH1-OE1 3.27Å; R150-E153 PolarHBondContact NH1-OE1 2.93Å; R150-E153 IonicContact NH1-OE2 3.04Å; R150-E153 PolarHBondContact O-N 3.38Å; R150-E153 VanDerWaalsContact O-N 3.11Å; V151-E153 VanDerWaalsContact C-N 3.31Å; V151-E153 PolarHBondContact O-N 2.87Å; E153-A157 PolarHBondContact O-N 2.86Å; E153-A157 VanDerWaalsContact O-N 3.09Å
154Q96.8Very high98.2Very high141 Ų14166.1 Ų66.166%0.65934%0.337SS*.Hα-helixtrans-68-43.9177.8-63.5-180-2.600111.8V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 2.91Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 3.33Å; Q154-A157 PolarHBondContact O-N 3.47Å; Q154-Y158 PolarHBondContact O-N 3.07Å; Q154-Y158 VanDerWaalsContact O-N 3.12Å
155L97.9Very high98.2Very high28 Ų2865.1 Ų65.115%0.14734%0.339CS..Hα-helixtrans-64.4-43.1177.3-72.9170.4000111.3R113 L125 W132 V151 A152 A157 Y158 L159R113-L155 HydrophobicContact CB-CD1 4.35Å; R113-L155 HydrophobicContact CG-CD1 3.94Å; L125-L155 HydrophobicContact CD2-CB 4.3Å; L125-L155 HydrophobicContact CD2-CD1 4.47Å; W132-L155 HydrophobicContact CH2-CD1 3.41Å; W132-L155 VanDerWaalsContact CH2-CD1 3.41Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; V151-L155 HydrophobicContact CG1-CD1 3.87Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 PolarHBondContact O-N 3.48Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 2.87Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.5Å; L155-Y158 PolarHBondContact O-N 3.38Å; L155-L159 WeakPolarHBondContact O-CB 3.32Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 2.96Å
156R98.4Very high98.2Very high84 Ų8462.7 Ų62.732%0.31733%0.326SS..Hα-helixtrans-57.4-47.8175.7-176.8175.1179.6-154.5-13.1111.4L129 H130 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.1Å; H130-R156 PolarHBondContact CE1-NH1 3.41Å; H130-R156 VanDerWaalsContact CE1-NH1 3.25Å; H130-R156 PolarHBondContact NE2-NH1 3.34Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 3.39Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 2.93Å; R156-L159 PolarHBondContact O-N 3.31Å; R156-E160 HydrophobicContact CG-CG 4.18Å; R156-E160 IonicContact CZ-OE1 2.98Å; R156-E160 IonicContact CZ-OE2 3.6Å; R156-E160 VanDerWaalsContact NE-CD 3.3Å; R156-E160 IonicContact NE-OE1 3.37Å; R156-E160 PolarHBondContact NE-OE1 2.92Å; R156-E160 IonicContact NE-OE2 3.68Å; R156-E160 PolarHBondContact NE-OE2 3.46Å; R156-E160 IonicContact NH2-OE1 2.7Å; R156-E160 PolarHBondContact NH2-OE1 2.88Å; R156-E160 IonicContact NH2-OE2 2.69Å; R156-E160 PolarHBondContact NH2-OE2 3.08Å; R156-E160 WeakPolarHBondContact O-CB 3.18Å; R156-E160 PolarHBondContact O-N 3.33Å
157A98.4Very high98.3Very high65 Ų6560.2 Ų60.254%0.53732%0.317SS..Hα-helixtrans-59.1-40.9177.800000112.5E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.86Å; E153-A157 VanDerWaalsContact O-N 3.09Å; Q154-A157 PolarHBondContact O-N 3.47Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.5Å; A157-G161 PolarHBondContact O-N 3.34Å
158Y98.3Very high98.2Very high63 Ų6361.5 Ų61.525%0.24732%0.318CS..Iπ-helixtrans-66.8-47.3174.4170.9-95.8000112.4Y98 Q154 L155 R156 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.89Å; Y98-Y158 HydrophobicContact CD2-CE1 3.89Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Q154-Y158 PolarHBondContact O-N 3.07Å; Q154-Y158 VanDerWaalsContact O-N 3.12Å; L155-Y158 PolarHBondContact O-N 3.38Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 2.93Å; Y158-T162 HydrophobicContact CD2-CG2 3.99Å; Y158-T162 HydrophobicContact CE2-CG2 3.86Å; Y158-T162 PolarHBondContact O-N 3.12Å; Y158-T162 VanDerWaalsContact O-N 3.14Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.29Å; Y158-C163 PolarHBondContact O-N 3.19Å
159L98.6Very high98.2Very high1 Ų163.2 Ų63.21%0.00531%0.306CS..Iπ-helixtrans-69-41.3-173.4-71172.3000112.5G99 F108 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.24Å; F108-L159 WeakPolarHBondContact CE2-O 2.98Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å; L129-L159 HydrophobicContact CD2-CD1 4.12Å; L155-L159 WeakPolarHBondContact O-CB 3.32Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 2.96Å; R156-L159 PolarHBondContact O-N 3.31Å
160E98.4Very high98.2Very high76 Ų7660.3 Ų60.336%0.35528%0.282SS..Iπ-helixtrans-80-25.1178.7-67.5-176.717100112.8F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.15Å; F108-E160 HydrophobicContact CE1-CG 3.91Å; F108-E160 HydrophobicContact CE2-CG 4.36Å; F108-E160 HydrophobicContact CG-CG 4.48Å; F108-E160 HydrophobicContact CZ-CG 4Å; L129-E160 HydrophobicContact CD1-CG 4.06Å; R156-E160 HydrophobicContact CG-CG 4.18Å; R156-E160 IonicContact CZ-OE1 2.98Å; R156-E160 IonicContact CZ-OE2 3.6Å; R156-E160 VanDerWaalsContact NE-CD 3.3Å; R156-E160 IonicContact NE-OE1 3.37Å; R156-E160 PolarHBondContact NE-OE1 2.92Å; R156-E160 IonicContact NE-OE2 3.68Å; R156-E160 PolarHBondContact NE-OE2 3.46Å; R156-E160 IonicContact NH2-OE1 2.7Å; R156-E160 PolarHBondContact NH2-OE1 2.88Å; R156-E160 IonicContact NH2-OE2 2.69Å; R156-E160 PolarHBondContact NH2-OE2 3.08Å; R156-E160 WeakPolarHBondContact O-CB 3.18Å; R156-E160 PolarHBondContact O-N 3.33Å
161G98.3Very high98.2Very high23 Ų2353.4 Ų53.424%0.23726%0.257CS..Iπ-helixtrans-106.5-92.3-177.600000112.7A157 C163 V164 E165A157-G161 PolarHBondContact O-N 3.34Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 2.84Å; G161-V164 WeakPolarHBondContact O-CB 3.43Å; G161-V164 PolarHBondContact O-N 3Å; G161-E165 PolarHBondContact O-N 3.22Å
162T98.2Very high98.2Very high57 Ų5757.9 Ų57.935%0.3528%0.276SS..Iπ-helixtrans-53.2-42.2-171-56.50000113.4Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.99Å; Y158-T162 HydrophobicContact CE2-CG2 3.86Å; Y158-T162 PolarHBondContact O-N 3.12Å; Y158-T162 VanDerWaalsContact O-N 3.14Å; T162-V164 PolarHBondContact O-N 3.39Å; T162-E165 PolarHBondContact O-N 3.46Å; T162-W166 VanDerWaalsContact CG2-CD1 3.49Å; T162-W166 PolarHBondContact O-N 3.02Å
163C98.6Very high98.1Very high0 Ų060 Ų600%029%0.286CS..Hα-helixtrans-60.2-46.2178.5-175.20000111.7M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 VanDerWaalsContact CE-O 3.22Å; M4-C163 WeakPolarHBondContact CE-O 3.32Å; M4-C163 WeakPolarHBondContact CE-SG 3.4Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.92Å; C100-C163 WeakPolarHBondContact SG-CB 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.43Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.29Å; Y158-C163 PolarHBondContact O-N 3.19Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 2.84Å; C163-W166 PolarHBondContact O-N 2.93Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.49Å
164V98.6Very high98.1Very high6 Ų655.5 Ų55.54%0.03627%0.266CS..Hα-helixtrans-66.1-42.5179.41740000111.2V102 F108 G161 T162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.92Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; F108-V164 HydrophobicContact CB-CG2 4.04Å; F108-V164 HydrophobicContact CD2-CG2 3.64Å; F108-V164 HydrophobicContact CG-CG2 4.32Å; G161-V164 WeakPolarHBondContact O-CB 3.43Å; G161-V164 PolarHBondContact O-N 3Å; T162-V164 PolarHBondContact O-N 3.39Å; V164-L167 PolarHBondContact O-N 2.99Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 3.14Å
165E98.4Very high98Very high126 Ų12653.8 Ų53.859%0.58926%0.256SS*.Hα-helixtrans-60.5-47.4177.8-70.6174.9170.800111.8G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.22Å; T162-E165 PolarHBondContact O-N 3.46Å; E165-R168 PolarHBondContact O-N 3.01Å; E165-R169 PolarHBondContact O-N 3.44Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.4Very high97.8Very high63 Ų6361 Ų6124%0.23929%0.289CS..Hα-helixtrans-66.9-42.7177.3-81.5107.7000112.5M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.48Å; Y58-W166 AromaticContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CH2 3.46Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.32Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CZ2 4.34Å; Y58-W166 AromaticContact CE2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CZ3 3.82Å; T162-W166 VanDerWaalsContact CG2-CD1 3.49Å; T162-W166 PolarHBondContact O-N 3.02Å; C163-W166 PolarHBondContact O-N 2.93Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.87Å; W166-R169 WeakPolarHBondContact O-CB 3.3Å; W166-R169 PolarHBondContact O-N 3.32Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CD2-CE1 4.5Å; W166-Y170 HydrophobicContact CE3-CD1 4.37Å; 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 4.38Å; W166-Y170 AromaticContact CE3-CZ 3.42Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.42Å; W166-Y170 AromaticContact CZ3-CE1 3.85Å; W166-Y170 HydrophobicContact CZ3-CE1 3.85Å; W166-Y170 WeakPolarHBondContact O-CD2 3.35Å; W166-Y170 PolarHBondContact O-N 2.82Å
167L98.6Very high97.6Very high0 Ų059.1 Ų59.10%029%0.287CS..Hα-helixtrans-58.6-44.9176.6174.652.6000111.1H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.43Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.1Å; M4-L167 HydrophobicContact CB-CG 4.28Å; M4-L167 HydrophobicContact CE-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.22Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.63Å; V102-L167 HydrophobicContact CG2-CG 4.18Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.49Å; V164-L167 PolarHBondContact O-N 2.99Å; L167-R169 PolarHBondContact O-N 3.16Å; L167-Y170 PolarHBondContact O-N 2.87Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.26Å
168R98.3Very high97.4Very high119 Ų11956.2 Ų56.245%0.44926%0.262SS..Hα-helixtrans-60.3-44175.4-72.4174.1-176.5170.91.9112.3G106 V164 E165 W166 Y170 L171 E172G106-R168 PolarHBondContact O-NE 2.9Å; G106-R168 PolarHBondContact O-NH2 3.43Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 3.14Å; E165-R168 PolarHBondContact O-N 3.01Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.87Å; R168-Y170 PolarHBondContact O-N 3.44Å; R168-L171 PolarHBondContact O-N 3.17Å; R168-E172 PolarHBondContact O-N 3.4Å
169R97.9Very high97.2Very high122 Ų12257.3 Ų57.346%0.4627%0.27SS..Hα-helixtrans-60.2-45176.2178.6179.1174119.9-5.4111.4E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.99Å; E54-R169 IonicContact OE1-NE 3.71Å; E54-R169 PolarHBondContact OE1-NE 3.39Å; E54-R169 IonicContact OE1-NH2 3.72Å; E54-R169 PolarHBondContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 3.64Å; E54-R169 IonicContact OE2-NE 2.76Å; E54-R169 IonicContact OE2-NH2 3.83Å; E54-R169 PolarHBondContact OE2-NH2 3.23Å; E165-R169 PolarHBondContact O-N 3.44Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.3Å; W166-R169 PolarHBondContact O-N 3.32Å; L167-R169 PolarHBondContact O-N 3.16Å; R169-E172 PolarHBondContact O-N 3.26Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.29Å; R169-N173 PolarHBondContact O-N 2.8Å; R169-N173 PolarHBondContact O-OD1 2.81Å
170Y98.3Very high97Very high0 Ų060.8 Ų60.80%028%0.283CS..Hα-helixtrans-66.3-39.2178.7-61.1-26.2000112.6M4 V27 F32 W50 I51 Y58 W166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.49Å; F32-Y170 HydrophobicContact CD2-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.22Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.96Å; F32-Y170 HydrophobicContact CZ-CD2 4.26Å; F32-Y170 AromaticContact CZ-CE2 3.77Å; F32-Y170 HydrophobicContact CZ-CE2 3.77Å; W50-Y170 HydrophobicContact CH2-CG 4.24Å; W50-Y170 AromaticContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD2 4.38Å; W50-Y170 AromaticContact CZ3-CG 3.7Å; W50-Y170 HydrophobicContact CZ3-CG 3.7Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.39Å; Y58-Y170 PolarHBondContact OH-OH 3.26Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CD2-CE1 4.5Å; W166-Y170 HydrophobicContact CE3-CD1 4.37Å; 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 4.38Å; W166-Y170 AromaticContact CE3-CZ 3.42Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.42Å; W166-Y170 AromaticContact CZ3-CE1 3.85Å; W166-Y170 HydrophobicContact CZ3-CE1 3.85Å; W166-Y170 WeakPolarHBondContact O-CD2 3.35Å; W166-Y170 PolarHBondContact O-N 2.82Å; L167-Y170 PolarHBondContact O-N 2.87Å; R168-Y170 PolarHBondContact O-N 3.44Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 2.84Å; Y170-N173 PolarHBondContact O-N 3.03Å; Y170-G174 WeakPolarHBondContact O-CA 3.38Å; Y170-G174 PolarHBondContact O-N 2.94Å; Y170-L178 WeakPolarHBondContact O-CD1 3.41Å
171L97.9Very high96.9Very high14 Ų1460 Ų607%0.07328%0.283CS..Hα-helixtrans-63.6-34.4175.3-71.9168.9000112.7H2 V27 V102 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.67Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.33Å; V27-L171 HydrophobicContact CG1-CD2 4.03Å; V102-L171 HydrophobicContact CG2-CD1 4.45Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 HydrophobicContact CG-CG 4.47Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.26Å; R168-L171 PolarHBondContact O-N 3.17Å; L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.22Å; L171-K175 PolarHBondContact O-N 3.08Å; L171-K175 VanDerWaalsContact O-N 3.16Å; L171-L178 HydrophobicContact CD2-CB 4.12Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.32Å
172E97.4Very high96.8Very high122 Ų12261.4 Ų61.457%0.5729%0.285SS*.Hα-helixtrans-72.9-49.7174-171.559.5-150.100110.9R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.4Å; R169-E172 PolarHBondContact O-N 3.26Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 2.84Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.98Å; E172-K175 WeakPolarHBondContact O-CB 3.46Å; E172-K175 PolarHBondContact O-N 3.01Å
173N97.5Very high96.8Very high52 Ų5260.9 Ų60.928%0.27829%0.287SS..Hα-helixtrans-58.6-39.8179.1-78.31.7000113.1W50 Q53 E54 R169 Y170W50-N173 WeakPolarHBondContact CB-O 3.22Å; Q53-N173 PolarHBondContact NE2-ND2 2.85Å; E54-N173 PolarHBondContact OE1-ND2 3.05Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.29Å; R169-N173 PolarHBondContact O-N 2.8Å; R169-N173 PolarHBondContact O-OD1 2.81Å; Y170-N173 PolarHBondContact O-N 3.03Å
174G96.8Very high96.8Very high3 Ų361.3 Ų61.33%0.03129%0.29CS..THydrogen-bonded Turntrans-10518.6-176.400000113.9Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.38Å; Y170-G174 PolarHBondContact O-N 2.94Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.98Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 2.91Å; G174-E176 VanDerWaalsContact O-N 3.13Å; G174-T177 PolarHBondContact O-N 2.9Å; G174-L178 PolarHBondContact O-N 3Å
175K95.6Very high96.7Very high106 Ų10667.9 Ų67.946%0.46132%0.318SS..Hα-helixtrans-48.5-44.5-170.8-177.3173.3-174.8173.30114.3L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.33Å; L171-K175 WeakPolarHBondContact O-CB 3.22Å; L171-K175 PolarHBondContact O-N 3.08Å; L171-K175 VanDerWaalsContact O-N 3.16Å; E172-K175 WeakPolarHBondContact O-CB 3.46Å; E172-K175 PolarHBondContact O-N 3.01Å; K175-T177 PolarHBondContact O-N 3.45Å; K175-Q179 HydrophobicContact CG-CB 4.49Å; K175-Q179 WeakPolarHBondContact O-CB 3.49Å; K175-Q179 PolarHBondContact O-N 2.88Å; K175-Q179 VanDerWaalsContact O-N 3.11Å
176E93.7Very high96.7Very high178 Ų17863.7 Ų63.783%0.83230%0.301SS*.Hα-helixtrans-64.6-22.4-179.7-62.5-175.3166.600113.8G174G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 2.91Å; G174-E176 VanDerWaalsContact O-N 3.13Å
177T93.3Very high96.5Very high45 Ų4564.6 Ų64.628%0.27631%0.308SS..Hα-helixtrans-105.4-44.6-179-59.90000112.1G174 K175 R180G174-T177 PolarHBondContact O-N 2.9Å; K175-T177 PolarHBondContact O-N 3.45Å; T177-R180 WeakPolarHBondContact O-CG 3.44Å
178L94.8Very high96.4Very high4 Ų466.2 Ų66.22%0.02132%0.316CS..Hα-helixtrans-84-26.6-172.2-62.5172.8000113.1V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; V27-L178 HydrophobicContact CG1-CD2 4.07Å; V27-L178 HydrophobicContact CG1-CG 4.5Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.03Å; W50-L178 HydrophobicContact CZ2-CG 4.3Å; Y170-L178 WeakPolarHBondContact O-CD1 3.41Å; L171-L178 HydrophobicContact CD2-CB 4.12Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; G174-L178 PolarHBondContact O-N 3Å
179Q93.4Very high96.2Very high86 Ų8662.2 Ų62.240%0.40231%0.305SS..SBendtrans-106.414.7178.2-56-179.13700111.8L171 K175L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.32Å; K175-Q179 HydrophobicContact CG-CB 4.49Å; K175-Q179 WeakPolarHBondContact O-CB 3.49Å; K175-Q179 PolarHBondContact O-N 2.88Å; K175-Q179 VanDerWaalsContact O-N 3.11Å
180R94.8Very high96.1Very high74 Ų7459.4 Ų59.428%0.27930%0.297SS..  trans-82156.4172.386.6-175.3-179.8-137.6-8.3109.9T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.44Å; R180-D182 WeakPolarHBondContact CD-OD2 3.35Å; R180-D182 IonicContact CZ-OD2 2.88Å; R180-D182 IonicContact NE-OD2 3.27Å; R180-D182 PolarHBondContact NE-OD2 2.73Å; R180-D182 IonicContact NH2-OD2 3.4Å; R180-Y208 HydrophobicContact CG-CD1 3.97Å; R180-Y208 HydrophobicContact CG-CE1 4.38Å; R180-Y208 WeakPolarHBondContact O-CD1 3.38Å
181T95.7Very high95.9Very high59 Ų5963.7 Ų63.736%0.36232%0.316SS..  trans-134.9116.3171.5-35.90000108.4Y208 E263T181-Y208 WeakPolarHBondContact CA-O 3.31Å; T181-Y208 WeakPolarHBondContact CG2-O 3.31Å; T181-E263 HydrophobicContact CG2-CB 4Å; T181-E263 HydrophobicContact CG2-CG 4.09Å
182D96.9Very high95.6Very high53 Ų5366.8 Ų66.828%0.28334%0.344SS..BIsolated β-bridgetrans-103.6112.9-178.9-60.7-41.4000108R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.35Å; R180-D182 IonicContact CZ-OD2 2.88Å; R180-D182 IonicContact NE-OD2 3.27Å; R180-D182 PolarHBondContact NE-OD2 2.73Å; R180-D182 IonicContact NH2-OD2 3.4Å; D182-F207 VanDerWaalsContact O-CA 3.22Å; D182-F207 WeakPolarHBondContact O-CA 3.44Å; D182-F207 WeakPolarHBondContact O-CB 3.37Å; D182-Y208 PolarHBondContact N-O 3.03Å; D182-Y208 PolarHBondContact O-N 2.83Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; D182-H262 PolarHBondContact O-CE1 3.04Å; D182-H262 VanDerWaalsContact O-CE1 3.26Å
183A97.9Very high95.2Very high47 Ų4765.2 Ų65.239%0.38834%0.343SS..  trans-65.7142.3179.800000111.6K185 L265A183-K185 PolarHBondContact O-N 2.87Å; A183-L265 HydrophobicContact CB-CD2 4.01Å
184P98.3Very high94.9Very high9 Ų965.2 Ų65.26%0.05835%0.347CS..  trans-64.4131.4179.426.7-34.7000112.1T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.1Å; P184-T186 HydrophobicContact CG-CG2 4.29Å; P184-T186 PolarHBondContact O-N 2.87Å; P184-A204 HydrophobicContact CB-CB 3.9Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 3.98Å; P184-F207 HydrophobicContact CB-CG 4.19Å; P184-I212 HydrophobicContact CB-CD1 4.05Å; P184-I212 HydrophobicContact CG-CD1 4.11Å; P184-V260 HydrophobicContact CG-CG1 3.95Å; P184-H262 HydrophobicContact CG-CB 4.06Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.4Å; P184-L265 HydrophobicContact CG-CG 4.18Å
185K98.1Very high94.5Very high144 Ų14472.3 Ų72.363%0.62638%0.384SS*.EExtended strand (participates in β ladder)trans-77.4106.2164.3-67.6174.7-173.9167.20108.1A183 L205A183-K185 PolarHBondContact O-N 2.87Å; K185-L205 HydrophobicContact CB-CB 4.49Å; K185-L205 PolarHBondContact N-O 3.44Å; K185-L205 PolarHBondContact O-N 3.18Å
186T97.6Very high94.4Very high37 Ų3774.3 Ų74.323%0.22739%0.394CS..EExtended strand (participates in β ladder)trans-102.3140.9-175.759.10000112.7P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.1Å; P184-T186 HydrophobicContact CG-CG2 4.29Å; P184-T186 PolarHBondContact O-N 2.87Å; T186-W203 WeakPolarHBondContact CA-O 3.44Å; T186-A204 HydrophobicContact CG2-CB 4.45Å; T186-V260 HydrophobicContact CG2-CB 4.49Å; T186-V260 HydrophobicContact CG2-CG1 4.25Å; T186-V260 HydrophobicContact CG2-CG2 4.09Å; T186-L269 HydrophobicContact CG2-CD1 4.31Å; T186-L271 HydrophobicContact CG2-CD1 4.06Å
187H94.9Very high94.4Very high83 Ų8370.3 Ų70.338%0.38438%0.376SS..EExtended strand (participates in β ladder)trans-152.2167.1169.369.3-78.3000110.3W203H187-W203 AromaticContact CD2-CD1 3.93Å; H187-W203 WeakPolarHBondContact CE1-CB 3.32Å; H187-W203 AromaticContact CE1-CD1 3.78Å; H187-W203 AromaticContact CE1-CG 3.48Å; H187-W203 VanDerWaalsContact CE1-CG 3.48Å; H187-W203 PolarHBondContact N-O 3.21Å; H187-W203 AromaticContact NE2-CD1 3.4Å; H187-W203 AromaticContact NE2-CG 3.6Å; H187-W203 AromaticContact NE2-NE1 3.96Å; H187-W203 PolarHBondContact O-N 2.92Å
188M95.6Very high94.5Very high34 Ų3468.2 Ų68.217%0.16736%0.363CS..EExtended strand (participates in β ladder)trans-118.6139178.4-66.3175.48700110.7R201 W216 C258 L271 W273M188-R201 CarbonylContact C-O 3.56Å; M188-R201 VanDerWaalsContact CA-O 3.28Å; M188-R201 WeakPolarHBondContact CA-O 3.35Å; M188-W216 HydrophobicContact CE-CH2 3.14Å; M188-W216 HydrophobicContact CE-CZ2 4.05Å; M188-W216 HydrophobicContact CE-CZ3 3.69Å; M188-C258 HydrophobicContact CE-CB 4.44Å; M188-L271 HydrophobicContact CG-CB 4.3Å; M188-L271 HydrophobicContact SD-CB 3.64Å; M188-W273 HydrophobicContact CE-CB 4.11Å; M188-W273 HydrophobicContact SD-CB 4.4Å; M188-W273 PolarHBondContact SD-N 2.97Å
189T94.9Very high94.6Very high35 Ų3569 Ų6922%0.21537%0.368CS..EExtended strand (participates in β ladder)trans-114.8145.9169.267.90000109.9H191 R201 W203T189-H191 PolarHBondContact OG1-NE2 2.96Å; T189-R201 PolarHBondContact N-O 3.26Å; T189-R201 PolarHBondContact O-N 3.15Å; T189-W203 PolarHBondContact OG1-NE1 2.62Å
190H94.8Very high94.8Very high63 Ų6365 Ų6529%0.29235%0.349SS..EExtended strand (participates in β ladder)trans-121128.5177.6166-79000108.4A198 L200 W273H190-A198 WeakPolarHBondContact NE2-CB 3.45Å; H190-L200 HydrophobicContact CB-CD2 4Å; H190-W273 HydrophobicContact CB-CD2 4.44Å; H190-W273 HydrophobicContact CB-CZ2 4.04Å; H190-W273 VanDerWaalsContact CB-NE1 3.28Å; H190-W273 AromaticContact CD2-CE2 3.97Å; H190-W273 AromaticContact CD2-CZ2 3.85Å; H190-W273 AromaticContact CG-CE2 3.88Å; H190-W273 AromaticContact CG-CZ2 3.81Å
191H93.4Very high94.9Very high89 Ų8964 Ų6441%0.41235%0.345SS..EExtended strand (participates in β ladder)trans-128.6112.8178.2-58.9-75.4000109T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 2.96Å; H191-V193 PolarHBondContact O-N 2.8Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 WeakPolarHBondContact O-CA 3.47Å; H191-T199 PolarHBondContact N-O 3.13Å; H191-T199 PolarHBondContact O-N 2.89Å; H191-R201 PolarHBondContact NE2-NH1 2.98Å
192A92Very high95.1Very high79 Ų7961.1 Ų61.165%0.65333%0.328SS*.EExtended strand (participates in β ladder)trans-65.1127.5172.400000109.4
193V89.4Confident95.1Very high90 Ų9060.9 Ų60.955%0.54532%0.323SS..  trans-98.9-41.4177.7-179.90000109.7H191 E197 T199H191-V193 PolarHBondContact O-N 2.8Å; V193-E197 PolarHBondContact N-O 2.97Å; V193-T199 VanDerWaalsContact CG2-OG1 3.29Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.46Å
194S90.9Very high95.2Very high52 Ų5258.6 Ų58.636%0.36431%0.305SS..SBendtrans-147.8-179174.371.80000110.2H196 E197S194-H196 PolarHBondContact O-N 2.96Å; S194-H196 PolarHBondContact OG-N 2.88Å; S194-H196 VanDerWaalsContact OG-N 3.15Å; S194-E197 PolarHBondContact N-O 2.84Å; S194-E197 VanDerWaalsContact O-O 3.07Å; S194-E197 PolarHBondContact OG-N 3.12Å
195D88.8Confident95.2Very high152 Ų15260.4 Ų60.481%0.81331%0.314SS*.SBendtrans-62.8-19.6172.3-65.9-21.9000112.5S250D195-S250 PolarHBondContact O-OG 3.2Å; D195-S250 VanDerWaalsContact O-OG 3.08Å
196H92.8Very high95.1Very high147 Ų14755.4 Ų55.468%0.68130%0.296SS*.SBendtrans-107.1-15.1-174.6-55.3-45.5000113.9S194 P249 S250S194-H196 PolarHBondContact O-N 2.96Å; S194-H196 PolarHBondContact OG-N 2.88Å; S194-H196 VanDerWaalsContact OG-N 3.15Å; H196-P249 CarbonylContact O-C 3.49Å; H196-P249 WeakPolarHBondContact O-CA 3.34Å; H196-S250 PolarHBondContact O-N 3.09Å; H196-S250 PolarHBondContact O-OG 2.84Å
197E94.9Very high95.2Very high94 Ų9453.6 Ų53.644%0.43929%0.286SS..EExtended strand (participates in β ladder)trans-143.2145.2-172.1-66.3-179.7169.600112.8V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 2.97Å; S194-E197 PolarHBondContact N-O 2.84Å; S194-E197 VanDerWaalsContact O-O 3.07Å; S194-E197 PolarHBondContact OG-N 3.12Å; E197-V247 HydrophobicContact CB-CG1 4.11Å; E197-V247 HydrophobicContact CG-CG1 4.32Å; E197-V248 WeakPolarHBondContact CA-O 3.34Å; E197-S250 PolarHBondContact N-OG 3.36Å
198A95.2Very high95.3Very high1 Ų149.9 Ų49.91%0.00827%0.268CS..EExtended strand (participates in β ladder)trans-132.1153.8171.400000110.8H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.45Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 WeakPolarHBondContact O-CA 3.47Å; A198-V247 WeakPolarHBondContact O-CA 3.49Å; A198-V248 HydrophobicContact CB-CG2 4.35Å; A198-V248 PolarHBondContact N-O 2.86Å; A198-V248 WeakPolarHBondContact O-CG2 3.43Å; A198-V248 PolarHBondContact O-N 2.9Å
199T96.9Very high95.3Very high22 Ų2249.2 Ų49.214%0.13527%0.267CS..EExtended strand (participates in β ladder)trans-96.8122168.2-54.60000109.1H191 V193 V246H191-T199 PolarHBondContact N-O 3.13Å; H191-T199 PolarHBondContact O-N 2.89Å; V193-T199 VanDerWaalsContact CG2-OG1 3.29Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.46Å; T199-V246 WeakPolarHBondContact CA-O 3.26Å
200L97.5Very high95.4Very high0 Ų048.2 Ų48.20%026%0.262CS..EExtended strand (participates in β ladder)trans-94.5130.6164.9-62.3-179.6000109H190 W216 S245 V246 V248 E253 W273H190-L200 HydrophobicContact CB-CD2 4Å; L200-W216 HydrophobicContact CB-CH2 3.51Å; L200-W216 HydrophobicContact CB-CZ2 3.87Å; L200-W216 HydrophobicContact CB-CZ3 4.42Å; L200-W216 HydrophobicContact CD1-CH2 3.99Å; L200-W216 HydrophobicContact CD1-CZ3 4.22Å; L200-W216 HydrophobicContact CG-CH2 4.42Å; L200-S245 CarbonylContact O-C 3.6Å; L200-S245 WeakPolarHBondContact O-CA 3.09Å; L200-S245 WeakPolarHBondContact O-CB 3.32Å; L200-V246 HydrophobicContact CB-CG1 4.38Å; L200-V246 PolarHBondContact N-O 2.66Å; L200-V246 PolarHBondContact O-N 3.33Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.03Å; L200-V248 HydrophobicContact CG-CG1 4.22Å; L200-V248 HydrophobicContact CG-CG2 3.87Å; L200-E253 HydrophobicContact CD1-CB 4.04Å; L200-E253 HydrophobicContact CD1-CG 4.4Å; L200-E253 HydrophobicContact CD2-CB 4.46Å; L200-E253 HydrophobicContact CD2-CG 4.25Å; L200-W273 HydrophobicContact CD1-CB 4.37Å; L200-W273 HydrophobicContact CD2-CB 3.96Å; L200-W273 HydrophobicContact CD2-CD2 4.27Å; L200-W273 HydrophobicContact CD2-CG 3.86Å
201R97.8Very high95.6Very high53 Ų5352.2 Ų52.220%0.228%0.28CS..EExtended strand (participates in β ladder)trans-122.7124.4175.6-173.3178.2-66.7121.6-0.3110.4M188 T189 H191 W203 W243 A244M188-R201 CarbonylContact C-O 3.56Å; M188-R201 VanDerWaalsContact CA-O 3.28Å; M188-R201 WeakPolarHBondContact CA-O 3.35Å; T189-R201 PolarHBondContact N-O 3.26Å; T189-R201 PolarHBondContact O-N 3.15Å; H191-R201 PolarHBondContact NE2-NH1 2.98Å; R201-W203 HydrophobicContact CG-CZ2 4.45Å; R201-W243 HydrophobicContact CG-CB 4.03Å; R201-W243 HydrophobicContact CG-CD2 4.21Å; R201-W243 HydrophobicContact CG-CE3 3.99Å; R201-W243 HydrophobicContact CG-CG 4.29Å; R201-A244 WeakPolarHBondContact CA-O 3.13Å
202C98Very high95.8Very high0 Ų048.5 Ų48.50%026%0.264CS..EExtended strand (participates in β ladder)trans-96.6120.6174.8-175.10000109.1W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.79Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.5Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.43Å; C202-A244 PolarHBondContact N-O 2.83Å; C202-A244 PolarHBondContact O-N 3.02Å; C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.07Å; C202-C258 WeakPolarHBondContact SG-CB 3.35Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.25Å
203W98.3Very high96.1Very high47 Ų4747.5 Ų47.518%0.17825%0.249CC..EExtended strand (participates in β ladder)trans-103.9140.4179.7-68.888.5000110.5T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.44Å; H187-W203 AromaticContact CD2-CD1 3.93Å; H187-W203 WeakPolarHBondContact CE1-CB 3.32Å; H187-W203 AromaticContact CE1-CD1 3.78Å; H187-W203 AromaticContact CE1-CG 3.48Å; H187-W203 VanDerWaalsContact CE1-CG 3.48Å; H187-W203 PolarHBondContact N-O 3.21Å; H187-W203 AromaticContact NE2-CD1 3.4Å; H187-W203 AromaticContact NE2-CG 3.6Å; H187-W203 AromaticContact NE2-NE1 3.96Å; H187-W203 PolarHBondContact O-N 2.92Å; T189-W203 PolarHBondContact OG1-NE1 2.62Å; R201-W203 HydrophobicContact CG-CZ2 4.45Å; W203-L205 HydrophobicContact CE3-CD2 3.95Å; W203-W243 HydrophobicContact CD2-CB 3.96Å; W203-W243 HydrophobicContact CD2-CG 4.46Å; W203-W243 HydrophobicContact CE3-CB 3.86Å; W203-W243 AromaticContact CE3-CD1 3.83Å; W203-W243 HydrophobicContact CE3-CG 4.14Å; W203-W243 HydrophobicContact CG-CB 4.38Å; W203-W243 AromaticContact CH2-CD1 3.66Å; W203-W243 HydrophobicContact CH2-CG 4.28Å; W203-W243 HydrophobicContact CZ3-CB 4.29Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.06Å
204A98.5Very high96.5Very high0 Ų043.5 Ų43.50%023%0.225CC..EExtended strand (participates in β ladder)trans-123.9121.4163.300000107.9P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.9Å; T186-A204 HydrophobicContact CG2-CB 4.45Å; A204-F207 HydrophobicContact CB-CD1 4.1Å; A204-F207 HydrophobicContact CB-CE1 3.88Å; A204-F207 WeakPolarHBondContact O-CE1 3.34Å; A204-I212 HydrophobicContact CB-CD1 3.68Å; A204-L214 HydrophobicContact CB-CD1 4.05Å; A204-L214 HydrophobicContact CB-CD2 4.21Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.44Å; A204-K242 PolarHBondContact N-O 3.29Å; A204-K242 PolarHBondContact O-N 3.24Å; A204-K242 VanDerWaalsContact O-O 3.06Å
205L98.3Very high96.8Very high47 Ų4742.9 Ų42.925%0.24622%0.219CC..EExtended strand (participates in β ladder)trans-127.4155.3-175.2-59.1179.2000111.2K185 W203 F207 Q241K185-L205 HydrophobicContact CB-CB 4.49Å; K185-L205 PolarHBondContact N-O 3.44Å; K185-L205 PolarHBondContact O-N 3.18Å; W203-L205 HydrophobicContact CE3-CD2 3.95Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 3.45Å; L205-Q241 HydrophobicContact CD2-CB 3.58Å
206S97.6Very high97.3Very high38 Ų3835.9 Ų35.927%0.26618%0.181SC..EExtended strand (participates in β ladder)trans54.941.9170.8-55.20000114.1T239 F240S206-T239 WeakPolarHBondContact CA-OG1 3.28Å; S206-F240 PolarHBondContact N-O 3.32Å
207F98.1Very high97.5Very high0 Ų030.9 Ų30.90%016%0.158CC..EExtended strand (participates in β ladder)trans-107.3156.5177.659.8-90.9000112.7D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 VanDerWaalsContact O-CA 3.22Å; D182-F207 WeakPolarHBondContact O-CA 3.44Å; D182-F207 WeakPolarHBondContact O-CB 3.37Å; P184-F207 HydrophobicContact CB-CB 3.87Å; 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 3.88Å; A204-F207 WeakPolarHBondContact O-CE1 3.34Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 3.45Å; F207-P209 WeakPolarHBondContact CD2-O 3.43Å; F207-I212 HydrophobicContact CD1-CD1 3.92Å; F207-I212 HydrophobicContact CD2-CB 4.32Å; F207-I212 HydrophobicContact CD2-CD1 4.03Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.44Å; F207-I212 HydrophobicContact CE2-CB 3.78Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.6Å; F207-I212 HydrophobicContact CG-CD1 4.03Å; F207-I212 HydrophobicContact CZ-CB 4.13Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; F207-T232 HydrophobicContact CE2-CG2 4.07Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; F207-T239 WeakPolarHBondContact O-CA 3.14Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.46Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.25Å; F207-F240 WeakPolarHBondContact CE1-O 3.45Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.63Å; F207-F240 PolarHBondContact N-O 3.39Å; F207-F240 PolarHBondContact O-N 3.07Å; F207-K242 HydrophobicContact CE1-CB 4.33Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.68Å
208Y97.4Very high97.7Very high4 Ų430.3 Ų30.32%0.01615%0.152CC..BIsolated β-bridgetrans-152.2135.3173.8179.1-85.1000109.3D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 4.29Å; T30-Y208 PolarHBondContact OG1-OH 2.87Å; T30-Y208 VanDerWaalsContact OG1-OH 3.07Å; R180-Y208 HydrophobicContact CG-CD1 3.97Å; R180-Y208 HydrophobicContact CG-CE1 4.38Å; R180-Y208 WeakPolarHBondContact O-CD1 3.38Å; T181-Y208 WeakPolarHBondContact CA-O 3.31Å; T181-Y208 WeakPolarHBondContact CG2-O 3.31Å; D182-Y208 PolarHBondContact N-O 3.03Å; D182-Y208 PolarHBondContact O-N 2.83Å; D182-Y208 VanDerWaalsContact O-N 3.1Å; Y208-G238 WeakPolarHBondContact CD2-O 3.28Å; Y208-F240 HydrophobicContact CD2-CD2 4.44Å; Y208-F240 AromaticContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CE2-CE2 4.46Å; Y208-H262 PolarHBondContact O-CE1 2.82Å
209P96.8Very high97.7Very high21 Ų2134.8 Ų34.814%0.13618%0.176CC..SBendcis-74.4179.64.131.8-37.2000113.3D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.37Å; F207-P209 WeakPolarHBondContact CD2-O 3.43Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.38Å; P209-H262 PolarHBondContact O-NE2 2.86Å
210A97.4Very high97.5Very high14 Ų1436.1 Ų36.112%0.11619%0.194CC..SBendtrans-69.3-25.9-175.200000113.8D29 I212 T232 F240D29-A210 HydrophobicContact CB-CB 4.29Å; D29-A210 VanDerWaalsContact OD2-CB 3.32Å; D29-A210 WeakPolarHBondContact OD2-CB 3.46Å; D29-A210 PolarHBondContact OD2-N 2.87Å; A210-I212 PolarHBondContact O-N 3.31Å; A210-T232 HydrophobicContact CB-CG2 4.29Å; A210-T232 WeakPolarHBondContact O-CG2 3.3Å; A210-F240 HydrophobicContact CB-CD1 3.7Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.74Å; A210-F240 HydrophobicContact CB-CZ 3.7Å
211E97.6Very high97.4Very high146 Ų14642.2 Ų42.268%0.68222%0.222SC*.  trans-64.1117.3179.4-172.358.9-145.600110.2P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.38Å; E211-H262 PolarHBondContact O-CD2 3.34Å
212I98.2Very high97.3Very high11 Ų1144.3 Ų44.36%0.05624%0.238CC..  trans-152.9143.6-178.8-164.5171.1000109.5P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.05Å; P184-I212 HydrophobicContact CG-CD1 4.11Å; A204-I212 HydrophobicContact CB-CD1 3.68Å; F207-I212 HydrophobicContact CD1-CD1 3.92Å; F207-I212 HydrophobicContact CD2-CB 4.32Å; F207-I212 HydrophobicContact CD2-CD1 4.03Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.44Å; F207-I212 HydrophobicContact CE2-CB 3.78Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.45Å; F207-I212 HydrophobicContact CE2-CG2 3.6Å; F207-I212 HydrophobicContact CG-CD1 4.03Å; F207-I212 HydrophobicContact CZ-CB 4.13Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; A210-I212 PolarHBondContact O-N 3.31Å; I212-L214 HydrophobicContact CD1-CD1 3.66Å; I212-L214 HydrophobicContact CG1-CD1 3.66Å; I212-L214 HydrophobicContact CG2-CD1 4.15Å; I212-K242 HydrophobicContact CG2-CB 4.26Å; I212-K242 HydrophobicContact CG2-CD 3.58Å; I212-V260 HydrophobicContact CD1-CG1 4.01Å; I212-V260 HydrophobicContact CG1-CG1 4.33Å; I212-Q261 VanDerWaalsContact CG1-O 3.3Å; I212-Q261 WeakPolarHBondContact CG1-O 3.35Å; I212-H262 HydrophobicContact CD1-CB 4.32Å; I212-H262 HydrophobicContact CG1-CB 4.08Å
213T98.1Very high97.2Very high58 Ų5845.2 Ų45.236%0.35624%0.242SC..EExtended strand (participates in β ladder)trans-114.8122.1174.6-46.30000110.2T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.13Å; T213-V260 WeakPolarHBondContact O-CA 3.24Å; T213-Q261 PolarHBondContact N-O 3.18Å; T213-Q261 PolarHBondContact O-N 2.96Å
214L98.1Very high96.9Very high6 Ų648.2 Ų48.23%0.03127%0.265CS..EExtended strand (participates in β ladder)trans-115.9123.7172.3-87.562000108.3A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.05Å; A204-L214 HydrophobicContact CB-CD2 4.21Å; I212-L214 HydrophobicContact CD1-CD1 3.66Å; I212-L214 HydrophobicContact CG1-CD1 3.66Å; I212-L214 HydrophobicContact CG2-CD1 4.15Å; L214-L229 HydrophobicContact CB-CD1 4.08Å; L214-K242 HydrophobicContact CD1-CD 4.29Å; L214-K242 HydrophobicContact CD2-CB 4.36Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.27Å; L214-H259 WeakPolarHBondContact CA-O 3.43Å; L214-V260 HydrophobicContact CD1-CG1 4.08Å; L214-V260 HydrophobicContact CG-CG2 4.33Å
215T97.7Very high96.6Very high40 Ų4057.2 Ų57.225%0.24531%0.307CS..EExtended strand (participates in β ladder)trans-134.1148.5178.747.10000110.9T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.13Å; T215-C258 CarbonylContact O-C 3.6Å; T215-C258 WeakPolarHBondContact O-CA 3.46Å; T215-H259 PolarHBondContact N-O 3.11Å; T215-H259 PolarHBondContact O-N 3.29Å; T215-H259 WeakPolarHBondContact OG1-CB 3.41Å
216W98.1Very high96.2Very high4 Ų460.2 Ų60.22%0.01532%0.324CS..EExtended strand (participates in β ladder)trans-107.5136.7172.5-82.7103.7000110M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.14Å; M188-W216 HydrophobicContact CE-CZ2 4.05Å; M188-W216 HydrophobicContact CE-CZ3 3.69Å; L200-W216 HydrophobicContact CB-CH2 3.51Å; L200-W216 HydrophobicContact CB-CZ2 3.87Å; L200-W216 HydrophobicContact CB-CZ3 4.42Å; L200-W216 HydrophobicContact CD1-CH2 3.99Å; L200-W216 HydrophobicContact CD1-CZ3 4.22Å; L200-W216 HydrophobicContact CG-CH2 4.42Å; C202-W216 HydrophobicContact CB-CZ2 3.79Å; W216-Q223 HydrophobicContact CB-CB 4.2Å; W216-Q223 PolarHBondContact O-N 2.92Å; W216-A244 PolarHBondContact NE1-O 3.17Å; W216-V246 HydrophobicContact CD2-CB 4.36Å; W216-V246 HydrophobicContact CD2-CG1 3.58Å; W216-V246 HydrophobicContact CE3-CG1 3.83Å; W216-V246 HydrophobicContact CG-CB 4.21Å; W216-V246 HydrophobicContact CG-CG1 3.93Å; W216-V246 HydrophobicContact CH2-CG1 4.19Å; W216-V246 HydrophobicContact CZ2-CG1 4.05Å; W216-V246 HydrophobicContact CZ3-CG1 4.14Å; W216-T257 WeakPolarHBondContact CA-O 3.19Å; W216-T257 VanDerWaalsContact CE3-C 3.5Å; W216-C258 HydrophobicContact CD2-CB 4.23Å; W216-C258 HydrophobicContact CE3-CB 4.18Å; W216-C258 HydrophobicContact CH2-CB 4.24Å; W216-C258 HydrophobicContact CZ2-CB 4.22Å; W216-C258 HydrophobicContact CZ3-CB 4.18Å
217Q98Very high96.1Very high42 Ų4259.6 Ų59.620%0.19632%0.318CS..EExtended strand (participates in β ladder)trans-122.9146.5172.1-69.4-173.7-8.100110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 VanDerWaalsContact CA-O 3.24Å; Q217-E221 WeakPolarHBondContact CA-O 3.44Å; Q217-D222 VanDerWaalsContact CG-OD1 3.23Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.28Å; Q217-D222 PolarHBondContact NE2-OD1 3.04Å; Q217-Y256 CarbonylContact O-C 3.56Å; Q217-Y256 VanDerWaalsContact O-CA 3.25Å; Q217-Y256 WeakPolarHBondContact O-CA 3.29Å; Q217-T257 PolarHBondContact N-O 3.33Å; Q217-T257 PolarHBondContact O-N 3.48Å; Q217-H259 PolarHBondContact OE1-NE2 3.1Å
218R97.3Very high96Very high82 Ų8265.1 Ų65.131%0.30934%0.344SS..EExtended strand (participates in β ladder)trans-117.2116.9167.6-170.6-17786.9-176.8-1108.6G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 3.37Å; R218-E221 PolarHBondContact N-O 3.25Å; R218-E221 PolarHBondContact O-N 2.94Å; R218-Q223 HydrophobicContact CB-CG 3.97Å; R218-R255 WeakPolarHBondContact CA-O 3.29Å; R218-R255 HydrophobicContact CG-CB 4.27Å; R218-Y256 HydrophobicContact CB-CD1 4.07Å; R218-Y256 HydrophobicContact CB-CE1 3.87Å; R218-Y256 VanDerWaalsContact CD-OH 3.28Å; R218-Y256 WeakPolarHBondContact CD-OH 3.45Å; R218-Y256 HydrophobicContact CG-CD1 4.31Å; R218-Y256 HydrophobicContact CG-CD2 4.3Å; R218-Y256 HydrophobicContact CG-CE1 3.98Å; R218-Y256 HydrophobicContact CG-CE2 3.94Å; R218-Y256 HydrophobicContact CG-CG 4.47Å
219D95.4Very high96Very high96 Ų9669 Ų6951%0.51337%0.365SS..THydrogen-bonded Turntrans50.529.6-175-49.5-56.9000114.1R255D219-R255 PolarHBondContact N-O 3.44Å; D219-R255 WeakPolarHBondContact OD1-CB 3.27Å; D219-R255 IonicContact OD1-NE 3.22Å; D219-R255 PolarHBondContact OD1-NE 2.83Å; D219-R255 IonicContact OD2-CZ 3.08Å; D219-R255 IonicContact OD2-NE 2.83Å; D219-R255 PolarHBondContact OD2-NE 2.63Å; D219-R255 IonicContact OD2-NH2 2.61Å; D219-R255 PolarHBondContact OD2-NH2 2.87Å
220G92.4Very high96Very high49 Ų4969.7 Ų69.751%0.50537%0.368SS..THydrogen-bonded Turntrans92.1-2.2-177.600000115.6R218R218-G220 PolarHBondContact O-N 3.37Å
221E96.2Very high96Very high129 Ų12977.2 Ų77.260%0.60340%0.401SS*.EExtended strand (participates in β ladder)trans-97.3128.1176.2-63.8-176.5168.400111.8Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 VanDerWaalsContact CA-O 3.24Å; Q217-E221 WeakPolarHBondContact CA-O 3.44Å; R218-E221 PolarHBondContact N-O 3.25Å; R218-E221 PolarHBondContact O-N 2.94Å; E221-Q223 PolarHBondContact O-NE2 2.79Å
222D96.3Very high96Very high97 Ų9772.4 Ų72.452%0.51938%0.382SS..EExtended strand (participates in β ladder)trans-61.8135.6-179.5-69.2-21.8000112.5Q217Q217-D222 VanDerWaalsContact CG-OD1 3.23Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.28Å; Q217-D222 PolarHBondContact NE2-OD1 3.04Å
223Q95.9Very high96Very high19 Ų1976.5 Ų76.59%0.08940%0.396CS..  trans-107.938.3-177-57.6-61.2-70.500112.1W216 R218 E221 Q225 D226 T227 Y256W216-Q223 HydrophobicContact CB-CB 4.2Å; W216-Q223 PolarHBondContact O-N 2.92Å; R218-Q223 HydrophobicContact CB-CG 3.97Å; E221-Q223 PolarHBondContact O-NE2 2.79Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 3.29Å; Q223-D226 PolarHBondContact O-N 3.46Å; Q223-T227 WeakPolarHBondContact O-CB 3.49Å; Q223-T227 PolarHBondContact O-N 2.91Å; Q223-T227 VanDerWaalsContact O-N 3.09Å; Q223-T227 PolarHBondContact O-OG1 3.29Å; Q223-Y256 HydrophobicContact CG-CE1 4.35Å
224T91.3Very high95.9Very high109 Ų10978.2 Ų78.267%0.66941%0.409SS*.THydrogen-bonded Turntrans-58.9-36.5-169.5-470000113.8
225Q91.5Very high95.8Very high190 Ų19080.3 Ų80.389%0.88843%0.427SS*.THydrogen-bonded Turntrans-75.1-31.5-178.7-66-174.75.400113Q223 T227Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 3.29Å; Q225-T227 VanDerWaalsContact C-N 3.35Å
226D89.8Confident95.6Very high110 Ų11082.1 Ų82.159%0.58845%0.453SS*.THydrogen-bonded Turntrans-93.81.2-178-57.2-50.1000112.5Q223Q223-D226 PolarHBondContact O-N 3.46Å
227T95.5Very high95.4Very high25 Ų2586.9 Ų86.915%0.15348%0.479CS..EExtended strand (participates in β ladder)trans-95.7120.8-180-64.10000110.8Q223 Q225 L229 A244 S245Q223-T227 WeakPolarHBondContact O-CB 3.49Å; Q223-T227 PolarHBondContact O-N 2.91Å; Q223-T227 VanDerWaalsContact O-N 3.09Å; Q223-T227 PolarHBondContact O-OG1 3.29Å; Q225-T227 VanDerWaalsContact C-N 3.35Å; T227-L229 HydrophobicContact CG2-CB 4.36Å; T227-L229 PolarHBondContact O-N 3.1Å; T227-A244 HydrophobicContact CG2-CB 3.99Å; T227-S245 CarbonylContact C-O 3.5Å; T227-S245 WeakPolarHBondContact CA-O 3.49Å
228E96.8Very high95.1Very high115 Ų11586.8 Ų86.854%0.53749%0.49SS..EExtended strand (participates in β ladder)trans-78.7110.5162.6-173.8-174.9-175.700108.9W243 A244 S245E228-W243 HydrophobicContact CB-CZ3 4.29Å; E228-W243 VanDerWaalsContact CD-CH2 3.47Å; E228-W243 HydrophobicContact CG-CH2 3.97Å; E228-W243 HydrophobicContact CG-CZ3 3.87Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.49Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.27Å; E228-S245 PolarHBondContact N-O 2.94Å; E228-S245 PolarHBondContact O-N 2.89Å; E228-S245 PolarHBondContact OE2-OG 3.4Å
229L97.1Very high95.1Very high87 Ų8783.5 Ų83.546%0.45548%0.479SS..EExtended strand (participates in β ladder)trans-115119.5178.9-175.268.9000109.8L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.08Å; T227-L229 HydrophobicContact CG2-CB 4.36Å; T227-L229 PolarHBondContact O-N 3.1Å; L229-K242 HydrophobicContact CD1-CD 4.44Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V97.1Very high95.2Very high34 Ų3480.1 Ų80.121%0.20646%0.46CS..PPolyproline II helixtrans-82.7153.3174.2-65.30000112.1K242 W243V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 VanDerWaalsContact O-CE 3.29Å; V230-K242 WeakPolarHBondContact O-CE 3.45Å; V230-K242 WeakPolarHBondContact O-CG 3.31Å; V230-K242 PolarHBondContact O-NZ 2.87Å; V230-W243 HydrophobicContact CB-CD2 4.47Å; V230-W243 HydrophobicContact CB-CZ2 4.36Å; 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 4.4Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.36Å; V230-W243 WeakPolarHBondContact CG2-O 3.39Å; V230-W243 PolarHBondContact N-O 2.76Å
231E97Very high95.5Very high173 Ų17379.9 Ų79.981%0.80845%0.445SS*.PPolyproline II helixtrans-57.5149.2167.3-67.9-175.5173.900111.2R233E231-R233 PolarHBondContact O-N 2.88Å
232T98Very high95.6Very high44 Ų4474.8 Ų74.827%0.2742%0.421SS..PPolyproline II helixtrans-68.2130.1174-56.70000108.4F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.07Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; A210-T232 HydrophobicContact CB-CG2 4.29Å; A210-T232 WeakPolarHBondContact O-CG2 3.3Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; T232-K242 WeakPolarHBondContact OG1-CD 3.3Å; T232-K242 PolarHBondContact OG1-NZ 3.47Å
233R97.3Very high95.7Very high97 Ų9771.4 Ų71.437%0.36640%0.401SS..EExtended strand (participates in β ladder)trans-126.6144.7-174.868.1-168-179.3-175.54.1111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 2.88Å; R233-F240 WeakPolarHBondContact O-CA 3.25Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.47Å; R233-Q241 WeakPolarHBondContact O-CG 3.21Å; R233-Q241 PolarHBondContact O-N 2.83Å
234P97.2Very high95.8Very high95 Ų9570.5 Ų70.562%0.61740%0.397SS*.EExtended strand (participates in β ladder)trans-68.6145.2177.828.5-34.4000111.2F240P234-F240 HydrophobicContact CB-CE1 4.3Å
235A96.6Very high96.1Very high49 Ų4965.5 Ų65.541%0.40537%0.366SS..  trans-88.9-15.8173.700000113D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.39Å; A235-T239 PolarHBondContact N-O 3.19Å
236G93.4Very high96.4Very high78 Ų7856.6 Ų56.680%0.80433%0.325SS*.SBendtrans95.6-7.6179.400000114.9
237D92.9Very high96.7Very high104 Ų10454.9 Ų54.956%0.55632%0.318SS*.SBendtrans-105.913.7177.262.1-0.6000113A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.39Å; D237-T239 VanDerWaalsContact C-N 3.35Å; D237-T239 WeakPolarHBondContact OD1-CB 3.44Å; D237-T239 PolarHBondContact OD1-N 3.01Å; D237-T239 PolarHBondContact OD1-OG1 3.04Å
238G92.3Very high96.8Very high41 Ų4153.7 Ų53.742%0.42331%0.311SS..SBendtrans85.13.1-173.600000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.28Å
239T97Very high96.7Very high13 Ų1350.4 Ų50.48%0.0830%0.299CS..  trans-106.7172.4172.173.40000112.3S206 F207 A235 D237S206-T239 WeakPolarHBondContact CA-OG1 3.28Å; F207-T239 WeakPolarHBondContact O-CA 3.14Å; A235-T239 PolarHBondContact N-O 3.19Å; D237-T239 VanDerWaalsContact C-N 3.35Å; D237-T239 WeakPolarHBondContact OD1-CB 3.44Å; D237-T239 PolarHBondContact OD1-N 3.01Å; D237-T239 PolarHBondContact OD1-OG1 3.04Å
240F98.3Very high96.5Very high25 Ų2548.8 Ų48.811%0.1130%0.295CS..EExtended strand (participates in β ladder)trans-120.2162.1-178-63.8-86000112.2D29 S206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.66Å; S206-F240 PolarHBondContact N-O 3.32Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.46Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.25Å; F207-F240 WeakPolarHBondContact CE1-O 3.45Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.63Å; F207-F240 PolarHBondContact N-O 3.39Å; F207-F240 PolarHBondContact O-N 3.07Å; Y208-F240 HydrophobicContact CD2-CD2 4.44Å; Y208-F240 AromaticContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CD2-CE2 3.99Å; Y208-F240 HydrophobicContact CE2-CE2 4.46Å; A210-F240 HydrophobicContact CB-CD1 3.7Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.69Å; A210-F240 HydrophobicContact CB-CG 3.74Å; A210-F240 HydrophobicContact CB-CZ 3.7Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; R233-F240 WeakPolarHBondContact O-CA 3.25Å; P234-F240 HydrophobicContact CB-CE1 4.3Å
241Q98.3Very high96.2Very high44 Ų4450.3 Ų50.321%0.20632%0.318CS..EExtended strand (participates in β ladder)trans-140.8147173.844.3166.9-22.400110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.44Å; L205-Q241 HydrophobicContact CD2-CB 3.58Å; R233-Q241 HydrophobicContact CG-CG 3.58Å; R233-Q241 PolarHBondContact N-O 3.47Å; R233-Q241 WeakPolarHBondContact O-CG 3.21Å; R233-Q241 PolarHBondContact O-N 2.83Å
242K98.6Very high96.1Very high22 Ų2245 Ų4510%0.09629%0.293CS..EExtended strand (participates in β ladder)trans-151.1154.1176.7-162.3-176.6-171.770.30109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.29Å; A204-K242 PolarHBondContact O-N 3.24Å; A204-K242 VanDerWaalsContact O-O 3.06Å; F207-K242 HydrophobicContact CE1-CB 4.33Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.26Å; I212-K242 HydrophobicContact CG2-CD 3.58Å; L214-K242 HydrophobicContact CD1-CD 4.29Å; L214-K242 HydrophobicContact CD2-CB 4.36Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L229-K242 HydrophobicContact CD1-CD 4.44Å; V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 VanDerWaalsContact O-CE 3.29Å; V230-K242 WeakPolarHBondContact O-CE 3.45Å; V230-K242 WeakPolarHBondContact O-CG 3.31Å; V230-K242 PolarHBondContact O-NZ 2.87Å; T232-K242 WeakPolarHBondContact OG1-CD 3.3Å; T232-K242 PolarHBondContact OG1-NZ 3.47Å
243W98.2Very high95.9Very high26 Ų2643.8 Ų43.810%0.09829%0.285CS..EExtended strand (participates in β ladder)trans-143157.716958.7-99.4000111.3R201 C202 W203 E228 V230 S245R201-W243 HydrophobicContact CG-CB 4.03Å; R201-W243 HydrophobicContact CG-CD2 4.21Å; R201-W243 HydrophobicContact CG-CE3 3.99Å; R201-W243 HydrophobicContact CG-CG 4.29Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.5Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.43Å; W203-W243 HydrophobicContact CD2-CB 3.96Å; W203-W243 HydrophobicContact CD2-CG 4.46Å; W203-W243 HydrophobicContact CE3-CB 3.86Å; W203-W243 AromaticContact CE3-CD1 3.83Å; W203-W243 HydrophobicContact CE3-CG 4.14Å; W203-W243 HydrophobicContact CG-CB 4.38Å; W203-W243 AromaticContact CH2-CD1 3.66Å; W203-W243 HydrophobicContact CH2-CG 4.28Å; W203-W243 HydrophobicContact CZ3-CB 4.29Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.06Å; E228-W243 HydrophobicContact CB-CZ3 4.29Å; E228-W243 VanDerWaalsContact CD-CH2 3.47Å; E228-W243 HydrophobicContact CG-CH2 3.97Å; E228-W243 HydrophobicContact CG-CZ3 3.87Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.49Å; V230-W243 HydrophobicContact CB-CD2 4.47Å; V230-W243 HydrophobicContact CB-CZ2 4.36Å; 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 4.4Å; V230-W243 HydrophobicContact CG2-CG 3.73Å; V230-W243 HydrophobicContact CG2-CZ2 4.36Å; V230-W243 WeakPolarHBondContact CG2-O 3.39Å; V230-W243 PolarHBondContact N-O 2.76Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.46Å
244A98.2Very high95.7Very high0 Ų043.9 Ų43.90%029%0.289CS..EExtended strand (participates in β ladder)trans-131.7133.1173.200000108.6R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.13Å; C202-A244 PolarHBondContact N-O 2.83Å; C202-A244 PolarHBondContact O-N 3.02Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.27Å; W216-A244 PolarHBondContact NE1-O 3.17Å; T227-A244 HydrophobicContact CG2-CB 3.99Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.27Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245S97.4Very high95.7Very high3 Ų344.2 Ų44.22%0.02128%0.278CS..EExtended strand (participates in β ladder)trans-126.1151.2173.948.60000113.7L200 T227 E228 W243L200-S245 CarbonylContact O-C 3.6Å; L200-S245 WeakPolarHBondContact O-CA 3.09Å; L200-S245 WeakPolarHBondContact O-CB 3.32Å; T227-S245 CarbonylContact C-O 3.5Å; T227-S245 WeakPolarHBondContact CA-O 3.49Å; E228-S245 PolarHBondContact N-O 2.94Å; E228-S245 PolarHBondContact O-N 2.89Å; E228-S245 PolarHBondContact OE2-OG 3.4Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.46Å
246V97.6Very high95.7Very high3 Ų342.2 Ų42.22%0.01826%0.26CS..EExtended strand (participates in β ladder)trans-134.4142.517762.40000108.8T199 L200 W216 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.26Å; L200-V246 HydrophobicContact CB-CG1 4.38Å; L200-V246 PolarHBondContact N-O 2.66Å; L200-V246 PolarHBondContact O-N 3.33Å; W216-V246 HydrophobicContact CD2-CB 4.36Å; W216-V246 HydrophobicContact CD2-CG1 3.58Å; W216-V246 HydrophobicContact CE3-CG1 3.83Å; W216-V246 HydrophobicContact CG-CB 4.21Å; W216-V246 HydrophobicContact CG-CG1 3.93Å; W216-V246 HydrophobicContact CH2-CG1 4.19Å; W216-V246 HydrophobicContact CZ2-CG1 4.05Å; W216-V246 HydrophobicContact CZ3-CG1 4.14Å; V246-V248 HydrophobicContact CG1-CG1 3.77Å; V246-V248 HydrophobicContact CG2-CG1 4.42Å; V246-Y256 HydrophobicContact CG1-CD1 4.03Å; V246-Y256 HydrophobicContact CG1-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4.36Å; V246-Y256 HydrophobicContact CG2-CE1 4.03Å
247V97.1Very high95.9Very high74 Ų7438.9 Ų38.945%0.44822%0.224SC..EExtended strand (participates in β ladder)trans-84.7127.6170.7-178.90000108E197 A198E197-V247 HydrophobicContact CB-CG1 4.11Å; E197-V247 HydrophobicContact CG-CG1 4.32Å; A198-V247 WeakPolarHBondContact O-CA 3.49Å
248V96.4Very high96.1Very high1 Ų134 Ų341%0.00620%0.198CC..EExtended strand (participates in β ladder)trans-125.7145.3-176-52.60000110.4E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.34Å; A198-V248 HydrophobicContact CB-CG2 4.35Å; A198-V248 PolarHBondContact N-O 2.86Å; A198-V248 WeakPolarHBondContact O-CG2 3.43Å; A198-V248 PolarHBondContact O-N 2.9Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.03Å; L200-V248 HydrophobicContact CG-CG1 4.22Å; L200-V248 HydrophobicContact CG-CG2 3.87Å; V246-V248 HydrophobicContact CG1-CG1 3.77Å; V246-V248 HydrophobicContact CG2-CG1 4.42Å; V248-E253 HydrophobicContact CG2-CG 3.94Å; V248-Y256 HydrophobicContact CB-CD2 4.03Å; V248-Y256 HydrophobicContact CB-CE2 3.73Å; V248-Y256 HydrophobicContact CG1-CD1 3.73Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.68Å; V248-Y256 HydrophobicContact CG1-CE2 3.59Å; V248-Y256 HydrophobicContact CG1-CG 3.68Å
249P95.8Very high96.4Very high45 Ų4533.5 Ų33.529%0.29219%0.185SC..EExtended strand (participates in β ladder)trans-64.3138.8170.4-2032.2000111.1H196 G251 Q252H196-P249 CarbonylContact O-C 3.49Å; H196-P249 WeakPolarHBondContact O-CA 3.34Å; P249-G251 PolarHBondContact O-N 2.8Å; P249-Q252 HydrophobicContact CB-CB 4.37Å; P249-Q252 HydrophobicContact CB-CG 4.14Å; P249-Q252 WeakPolarHBondContact O-CB 3.43Å; P249-Q252 PolarHBondContact O-N 2.89Å
250S91.8Very high96.5Very high53 Ų5332.9 Ų32.937%0.37118%0.181SC..THydrogen-bonded Turntrans-53.5130176-62.80000111D195 H196 E197 Q252 E253D195-S250 PolarHBondContact O-OG 3.2Å; D195-S250 VanDerWaalsContact O-OG 3.08Å; H196-S250 PolarHBondContact O-N 3.09Å; H196-S250 PolarHBondContact O-OG 2.84Å; E197-S250 PolarHBondContact N-OG 3.36Å; S250-Q252 VanDerWaalsContact C-N 3.32Å; S250-E253 WeakPolarHBondContact CA-OE1 3.39Å
251G90.3Very high96.5Very high66 Ų6636.5 Ų36.568%0.6820%0.198SC*.THydrogen-bonded Turntrans84.7-2.6-178.600000114.9P249 E253P249-G251 PolarHBondContact O-N 2.8Å; G251-E253 WeakPolarHBondContact CA-OE2 3.2Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 3.11Å; G251-E253 PolarHBondContact N-OE2 3.49Å
252Q94.6Very high96.5Very high63 Ų6335.1 Ų35.129%0.29419%0.192SC..  trans-104.25.9175.1-60.6-167.539.800113.3P249 S250 Q254 R255 Y256P249-Q252 HydrophobicContact CB-CB 4.37Å; P249-Q252 HydrophobicContact CB-CG 4.14Å; P249-Q252 WeakPolarHBondContact O-CB 3.43Å; P249-Q252 PolarHBondContact O-N 2.89Å; S250-Q252 VanDerWaalsContact C-N 3.32Å; Q252-Q254 PolarHBondContact O-N 3.3Å; Q252-Q254 VanDerWaalsContact O-N 3.11Å; Q252-R255 WeakPolarHBondContact O-CB 3.44Å; Q252-R255 PolarHBondContact O-N 3.4Å; Q252-Y256 HydrophobicContact CB-CE2 4.45Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.48Å
253E94.3Very high96.3Very high18 Ų1841.1 Ų41.18%0.08422%0.22CC..G310 helixtrans-56.1-35-173.6-57.979.6-175.200112.2L200 V248 S250 G251 R255 Y256 W273L200-E253 HydrophobicContact CD1-CB 4.04Å; L200-E253 HydrophobicContact CD1-CG 4.4Å; L200-E253 HydrophobicContact CD2-CB 4.46Å; L200-E253 HydrophobicContact CD2-CG 4.25Å; V248-E253 HydrophobicContact CG2-CG 3.94Å; S250-E253 WeakPolarHBondContact CA-OE1 3.39Å; G251-E253 WeakPolarHBondContact CA-OE2 3.2Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 3.11Å; G251-E253 PolarHBondContact N-OE2 3.49Å; E253-R255 PolarHBondContact O-N 2.85Å; E253-Y256 PolarHBondContact O-N 3.2Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CD2 4.27Å; E253-W273 HydrophobicContact CB-CE3 3.36Å; E253-W273 HydrophobicContact CB-CZ3 3.77Å; E253-W273 HydrophobicContact CG-CE3 3.73Å; E253-W273 HydrophobicContact CG-CZ3 3.75Å
254Q94.1Very high96.2Very high99 Ų9940.8 Ų40.846%0.46323%0.225SC..G310 helixtrans-68.6-17.8-179.6-63.7-57-44.300114.3Q252 Y256 W273Q252-Q254 PolarHBondContact O-N 3.3Å; Q252-Q254 VanDerWaalsContact O-N 3.11Å; Q254-Y256 VanDerWaalsContact C-N 3.25Å; Q254-W273 PolarHBondContact NE2-O 3.46Å
255R96.1Very high96.2Very high101 Ų10142 Ų4238%0.38123%0.231SC..G310 helixtrans-77.6-15.5174.7-63.6175.668.3-179.28.7112.2R218 D219 Q252 E253R218-R255 WeakPolarHBondContact CA-O 3.29Å; R218-R255 HydrophobicContact CG-CB 4.27Å; D219-R255 PolarHBondContact N-O 3.44Å; D219-R255 WeakPolarHBondContact OD1-CB 3.27Å; D219-R255 IonicContact OD1-NE 3.22Å; D219-R255 PolarHBondContact OD1-NE 2.83Å; D219-R255 IonicContact OD2-CZ 3.08Å; D219-R255 IonicContact OD2-NE 2.83Å; D219-R255 PolarHBondContact OD2-NE 2.63Å; D219-R255 IonicContact OD2-NH2 2.61Å; D219-R255 PolarHBondContact OD2-NH2 2.87Å; Q252-R255 WeakPolarHBondContact O-CB 3.44Å; Q252-R255 PolarHBondContact O-N 3.4Å; E253-R255 PolarHBondContact O-N 2.85Å
256Y97.1Very high96.1Very high7 Ų748.1 Ų48.13%0.02727%0.271CS..EExtended strand (participates in β ladder)trans-98.4132.1-177.1-68.8-100.7000111.1Q217 R218 Q223 V246 V248 Q252 E253 Q254Q217-Y256 CarbonylContact O-C 3.56Å; Q217-Y256 VanDerWaalsContact O-CA 3.25Å; Q217-Y256 WeakPolarHBondContact O-CA 3.29Å; R218-Y256 HydrophobicContact CB-CD1 4.07Å; R218-Y256 HydrophobicContact CB-CE1 3.87Å; R218-Y256 VanDerWaalsContact CD-OH 3.28Å; R218-Y256 WeakPolarHBondContact CD-OH 3.45Å; R218-Y256 HydrophobicContact CG-CD1 4.31Å; R218-Y256 HydrophobicContact CG-CD2 4.3Å; R218-Y256 HydrophobicContact CG-CE1 3.98Å; R218-Y256 HydrophobicContact CG-CE2 3.94Å; R218-Y256 HydrophobicContact CG-CG 4.47Å; Q223-Y256 HydrophobicContact CG-CE1 4.35Å; V246-Y256 HydrophobicContact CG1-CD1 4.03Å; V246-Y256 HydrophobicContact CG1-CE1 4.45Å; V246-Y256 HydrophobicContact CG2-CD1 4.36Å; V246-Y256 HydrophobicContact CG2-CE1 4.03Å; V248-Y256 HydrophobicContact CB-CD2 4.03Å; V248-Y256 HydrophobicContact CB-CE2 3.73Å; V248-Y256 HydrophobicContact CG1-CD1 3.73Å; V248-Y256 HydrophobicContact CG1-CD2 3.6Å; V248-Y256 HydrophobicContact CG1-CE1 3.68Å; V248-Y256 HydrophobicContact CG1-CE2 3.59Å; V248-Y256 HydrophobicContact CG1-CG 3.68Å; Q252-Y256 HydrophobicContact CB-CE2 4.45Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.48Å; E253-Y256 PolarHBondContact O-N 3.2Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 VanDerWaalsContact C-N 3.25Å
257T97.8Very high96.1Very high9 Ų955.8 Ų55.86%0.05530%0.304CS..EExtended strand (participates in β ladder)trans-124.7134.3176.445.10000110.4W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.19Å; W216-T257 VanDerWaalsContact CE3-C 3.5Å; Q217-T257 PolarHBondContact N-O 3.33Å; Q217-T257 PolarHBondContact O-N 3.48Å; T257-H259 PolarHBondContact OG1-NE2 3.07Å; T257-T270 HydrophobicContact CG2-CG2 3.86Å; T257-L271 CarbonylContact C-O 3.57Å; T257-L271 WeakPolarHBondContact CA-O 3.47Å; T257-R272 HydrophobicContact CG2-CG 3.53Å; T257-R272 VanDerWaalsContact CG2-NE 3.31Å
258C98.1Very high96.1Very high0 Ų056.1 Ų56.10%031%0.308CS..EExtended strand (participates in β ladder)trans-94.3127.9168.5174.20000109.5M188 C202 T215 W216 T270 L271M188-C258 HydrophobicContact CE-CB 4.44Å; C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.07Å; C202-C258 WeakPolarHBondContact SG-CB 3.35Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.25Å; T215-C258 CarbonylContact O-C 3.6Å; T215-C258 WeakPolarHBondContact O-CA 3.46Å; W216-C258 HydrophobicContact CD2-CB 4.23Å; W216-C258 HydrophobicContact CE3-CB 4.18Å; W216-C258 HydrophobicContact CH2-CB 4.24Å; W216-C258 HydrophobicContact CZ2-CB 4.22Å; W216-C258 HydrophobicContact CZ3-CB 4.18Å; C258-T270 CarbonylContact O-C 3.56Å; C258-T270 WeakPolarHBondContact O-CA 3.42Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 2.93Å; C258-L271 PolarHBondContact O-N 3.24Å
259H98Very high96.1Very high32 Ų3259 Ų5915%0.14832%0.323CS..EExtended strand (participates in β ladder)trans-107.9127.6177.2-63.8-106.9000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.43Å; T215-H259 PolarHBondContact N-O 3.11Å; T215-H259 PolarHBondContact O-N 3.29Å; T215-H259 WeakPolarHBondContact OG1-CB 3.41Å; Q217-H259 PolarHBondContact OE1-NE2 3.1Å; T257-H259 PolarHBondContact OG1-NE2 3.07Å; H259-L269 WeakPolarHBondContact CA-O 3.26Å; H259-T270 PolarHBondContact ND1-OG1 3.38Å
260V98.4Very high96.2Very high0 Ų060.8 Ų60.80%033%0.333CS..EExtended strand (participates in β ladder)trans-120.1120.7-178-174.80000109.2P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.95Å; T186-V260 HydrophobicContact CG2-CB 4.49Å; T186-V260 HydrophobicContact CG2-CG1 4.25Å; T186-V260 HydrophobicContact CG2-CG2 4.09Å; I212-V260 HydrophobicContact CD1-CG1 4.01Å; I212-V260 HydrophobicContact CG1-CG1 4.33Å; T213-V260 WeakPolarHBondContact O-CA 3.24Å; L214-V260 HydrophobicContact CD1-CG1 4.08Å; L214-V260 HydrophobicContact CG-CG2 4.33Å; V260-L265 HydrophobicContact CG1-CD1 4.15Å; V260-P268 WeakPolarHBondContact O-CA 3.46Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.39Å; V260-L269 PolarHBondContact O-N 2.73Å; V260-L271 HydrophobicContact CG2-CD1 3.97Å
261Q98.4Very high96.4Very high100 Ų10059.9 Ų59.947%0.46732%0.324SS..EExtended strand (participates in β ladder)trans-115.6128.4173.7-53.2-176.529.500109.2I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.3Å; I212-Q261 WeakPolarHBondContact CG1-O 3.35Å; T213-Q261 PolarHBondContact N-O 3.18Å; T213-Q261 PolarHBondContact O-N 2.96Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.19Å
262H98.1Very high96.6Very high16 Ų1664.2 Ų64.27%0.07432%0.319CS..  trans-155.3146.2-179.8-173.7-99.2000108.6D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.04Å; D182-H262 VanDerWaalsContact O-CE1 3.26Å; P184-H262 HydrophobicContact CG-CB 4.06Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.68Å; Y208-H262 PolarHBondContact O-CE1 2.82Å; P209-H262 PolarHBondContact O-NE2 2.86Å; E211-H262 PolarHBondContact O-CD2 3.34Å; I212-H262 HydrophobicContact CD1-CB 4.32Å; I212-H262 HydrophobicContact CG1-CB 4.08Å; H262-G264 PolarHBondContact ND1-N 3.44Å; H262-G264 PolarHBondContact O-N 3.15Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 3.12Å
263E95.6Very high96.5Very high147 Ų14763.3 Ų63.369%0.68731%0.313SS*.THydrogen-bonded Turntrans-59.7-29.9-179.4-174.8175.8177.500112.7T181 L265T181-E263 HydrophobicContact CG2-CB 4Å; T181-E263 HydrophobicContact CG2-CG 4.09Å; E263-L265 PolarHBondContact O-N 3.22Å
264G95.2Very high96.1Very high20 Ų2070.3 Ų70.321%0.20635%0.346CS..THydrogen-bonded Turntrans-74.6-9.5178.900000113.8H262H262-G264 PolarHBondContact ND1-N 3.44Å; H262-G264 PolarHBondContact O-N 3.15Å
265L97.5Very high95.4Very high25 Ų2569.5 Ų69.513%0.13135%0.349CS..  trans-94.3126.7177.7-65.7170.5000110.1A183 P184 V260 H262 E263 K267 L269A183-L265 HydrophobicContact CB-CD2 4.01Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.4Å; P184-L265 HydrophobicContact CG-CG 4.18Å; V260-L265 HydrophobicContact CG1-CD1 4.15Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 3.12Å; E263-L265 PolarHBondContact O-N 3.22Å; L265-K267 WeakPolarHBondContact CB-O 3.49Å; L265-K267 PolarHBondContact O-N 3.22Å; L265-L269 HydrophobicContact CD1-CB 4.47Å; L265-L269 HydrophobicContact CD1-CD1 3.94Å; L265-L269 HydrophobicContact CD1-CG 3.84Å; L265-L269 HydrophobicContact CD2-CD1 3.59Å; L265-L269 HydrophobicContact CD2-CD2 4.48Å; L265-L269 HydrophobicContact CD2-CG 3.85Å; L265-L269 HydrophobicContact CG-CD1 4.43Å; L265-L269 HydrophobicContact CG-CG 4.44Å
266P96.1Very high93.8Very high132 Ų13269.6 Ų69.686%0.85737%0.366SS*.SBendtrans-65-24.9176.927.1-34.7000112.3
267K96.7Very high91.5Very high163 Ų16374.8 Ų74.871%0.70940%0.403SS*.SBendtrans-147.1149.5173.1-63.7-176.1-177.8177.70109L265 L269L265-K267 WeakPolarHBondContact CB-O 3.49Å; L265-K267 PolarHBondContact O-N 3.22Å; K267-L269 PolarHBondContact O-N 3.24Å
268P97.2Very high89.1Confident81 Ų8182 Ų8253%0.52644%0.436SS..  trans-50.9137.7172.1-28.536.5000112.1V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.46Å; Q261-P268 HydrophobicContact CG-CB 4.1Å; Q261-P268 HydrophobicContact CG-CG 4.19Å
269L97.4Very high86.5Confident62 Ų6287.2 Ų87.233%0.32547%0.47SS..EExtended strand (participates in β ladder)trans-88.6143.4174.8-66177.1000110.1T186 H259 V260 L265 K267T186-L269 HydrophobicContact CG2-CD1 4.31Å; H259-L269 WeakPolarHBondContact CA-O 3.26Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.39Å; V260-L269 PolarHBondContact O-N 2.73Å; L265-L269 HydrophobicContact CD1-CB 4.47Å; L265-L269 HydrophobicContact CD1-CD1 3.94Å; L265-L269 HydrophobicContact CD1-CG 3.84Å; L265-L269 HydrophobicContact CD2-CD1 3.59Å; L265-L269 HydrophobicContact CD2-CD2 4.48Å; L265-L269 HydrophobicContact CD2-CG 3.85Å; L265-L269 HydrophobicContact CG-CD1 4.43Å; L265-L269 HydrophobicContact CG-CG 4.44Å; K267-L269 PolarHBondContact O-N 3.24Å
270T97.4Very high84.3Confident82 Ų8292.1 Ų92.150%0.50350%0.502SS..EExtended strand (participates in β ladder)trans-122.5117.2170.6-570000107.9T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.86Å; C258-T270 CarbonylContact O-C 3.56Å; C258-T270 WeakPolarHBondContact O-CA 3.42Å; H259-T270 PolarHBondContact ND1-OG1 3.38Å
271L96.1Very high82.1Confident34 Ų3497.2 Ų97.218%0.17853%0.529CS..EExtended strand (participates in β ladder)trans-109.1137.2-176.2-60.8155.9000109.2T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.06Å; M188-L271 HydrophobicContact CG-CB 4.3Å; M188-L271 HydrophobicContact SD-CB 3.64Å; T257-L271 CarbonylContact C-O 3.57Å; T257-L271 WeakPolarHBondContact CA-O 3.47Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 2.93Å; C258-L271 PolarHBondContact O-N 3.24Å; V260-L271 HydrophobicContact CG2-CD1 3.97Å
272R94.4Very high79.9Confident157 Ų15796.7 Ų96.759%0.59253%0.534SS*.  trans-118.6149168-73.3-174.5-179.9146.71.2108.9T257 E274T257-R272 HydrophobicContact CG2-CG 3.53Å; T257-R272 VanDerWaalsContact CG2-NE 3.31Å; R272-E274 PolarHBondContact O-N 3.46Å
273W93Very high78Confident44 Ų44101.6 Ų101.617%0.16756%0.559CS.*  trans-68.6124.2176.5171.765.6000109.4M188 H190 L200 E253 Q254 P275M188-W273 HydrophobicContact CE-CB 4.11Å; M188-W273 HydrophobicContact SD-CB 4.4Å; M188-W273 PolarHBondContact SD-N 2.97Å; H190-W273 HydrophobicContact CB-CD2 4.44Å; H190-W273 HydrophobicContact CB-CZ2 4.04Å; H190-W273 VanDerWaalsContact CB-NE1 3.28Å; H190-W273 AromaticContact CD2-CE2 3.97Å; H190-W273 AromaticContact CD2-CZ2 3.85Å; H190-W273 AromaticContact CG-CE2 3.88Å; H190-W273 AromaticContact CG-CZ2 3.81Å; L200-W273 HydrophobicContact CD1-CB 4.37Å; L200-W273 HydrophobicContact CD2-CB 3.96Å; L200-W273 HydrophobicContact CD2-CD2 4.27Å; L200-W273 HydrophobicContact CD2-CG 3.86Å; E253-W273 HydrophobicContact CB-CD2 4.27Å; E253-W273 HydrophobicContact CB-CE3 3.36Å; E253-W273 HydrophobicContact CB-CZ3 3.77Å; E253-W273 HydrophobicContact CG-CE3 3.73Å; E253-W273 HydrophobicContact CG-CZ3 3.75Å; Q254-W273 PolarHBondContact NE2-O 3.46Å; W273-P275 HydrophobicContact CE3-CG 4.41Å; W273-P275 HydrophobicContact CH2-CB 4.17Å; W273-P275 HydrophobicContact CH2-CG 3.87Å; W273-P275 HydrophobicContact CZ2-CB 4.15Å; W273-P275 HydrophobicContact CZ2-CG 4.2Å; W273-P275 HydrophobicContact CZ3-CG 3.97Å
274E85.3Confident76.1Confident165 Ų165100.2 Ų100.277%0.77156%0.561SS**  trans-104.7124.5170.4-71.3-177.4174.900108.7R272 S276R272-E274 PolarHBondContact O-N 3.46Å; E274-S276 PolarHBondContact O-N 3.41Å
275P79.2Confident74.4Confident82 Ų82101.4 Ų101.453%0.53257%0.573SS.*  trans-57.2128.1171.8-19.129.3000109.1W273 S277W273-P275 HydrophobicContact CE3-CG 4.41Å; W273-P275 HydrophobicContact CH2-CB 4.17Å; W273-P275 HydrophobicContact CH2-CG 3.87Å; W273-P275 HydrophobicContact CZ2-CB 4.15Å; W273-P275 HydrophobicContact CZ2-CG 4.2Å; W273-P275 HydrophobicContact CZ3-CG 3.97Å; P275-S277 PolarHBondContact O-N 2.96Å
276S63.5Low72.9Confident104 Ų104104.7 Ų104.773%0.72759%0.59SS**  trans-59.8114.6178.4580000109.4E274 Q278E274-S276 PolarHBondContact O-N 3.41Å; S276-Q278 PolarHBondContact O-N 3.49Å
277S48.3Very low71.6Confident115 Ų115103 Ų10380%0.80457%0.572SS**  trans-75.767.5168.160.30000108.5P275 P279P275-S277 PolarHBondContact O-N 2.96Å; S277-P279 WeakPolarHBondContact O-CD 3.34Å
278Q47.9Very low70.3Confident161 Ų16197.6 Ų97.675%0.75256%0.558SS**  trans-69.8113.8157.5-79.6-168.8-20.500105.9S276 T280S276-Q278 PolarHBondContact O-N 3.49Å; Q278-T280 PolarHBondContact O-N 2.79Å
279P43.3Very low69.1Low110 Ų11095.3 Ų95.371%0.71455%0.549SS*.  trans-60.511516925.1-30.5000106S277 I281S277-P279 WeakPolarHBondContact O-CD 3.34Å; P279-I281 PolarHBondContact O-N 2.95Å
280T51.3Low68.2Low135 Ų13598 Ų9883%0.82856%0.563SS**  trans-62.188.5164.7-36.20000105.3Q278 P282Q278-T280 PolarHBondContact O-N 2.79Å; T280-P282 VanDerWaalsContact O-CD 3.27Å; T280-P282 WeakPolarHBondContact O-CD 3.41Å
281I52.3Low67.3Low107 Ų10798.9 Ų98.955%0.54957%0.568SS.*  trans-51.7118169.5-63.3174.9000103.8P279 I283 I286P279-I281 PolarHBondContact O-N 2.95Å; I281-I283 PolarHBondContact O-N 3.07Å; I281-I286 HydrophobicContact CG2-CD1 3.75Å
282P52.4Low66.2Low88 Ų88102.9 Ų102.957%0.57159%0.589SS**  trans-73.186.3-175.828.7-31.8000106.8T280 V284 G285 I286T280-P282 VanDerWaalsContact O-CD 3.27Å; T280-P282 WeakPolarHBondContact O-CD 3.41Å; P282-V284 PolarHBondContact O-N 3.04Å; P282-G285 PolarHBondContact O-N 3.34Å; P282-I286 PolarHBondContact O-N 3.34Å
283I58.7Low65.2Low119 Ų119102.6 Ų102.661%0.6159%0.592SS**Hα-helixtrans-52.8-32.1177.8-67.1168.9000109.4I281 G285 I286 I287I281-I283 PolarHBondContact O-N 3.07Å; I283-G285 PolarHBondContact O-N 3.29Å; I283-I286 PolarHBondContact O-N 2.84Å; I283-I287 HydrophobicContact CG2-CD1 3.77Å; I283-I287 HydrophobicContact CG2-CG1 4.37Å; I283-I287 VanDerWaalsContact O-CG1 3.28Å; I283-I287 WeakPolarHBondContact O-CG1 3.5Å; I283-I287 PolarHBondContact O-N 3.12Å
284V55.4Low64.4Low119 Ų119102.5 Ų102.572%0.72161%0.605SS**Hα-helixtrans-62.3-39.8174.8-175.50000112.8P282 I287 A288P282-V284 PolarHBondContact O-N 3.04Å; V284-I287 PolarHBondContact O-N 3.43Å; V284-A288 WeakPolarHBondContact O-CB 3.15Å; V284-A288 PolarHBondContact O-N 3.1Å
285G59.2Low63.9Low45 Ų4597.6 Ų97.646%0.46459%0.592SS.*Hα-helixtrans-69.2-36.2178.900000112.7P282 I283 G289P282-G285 PolarHBondContact O-N 3.34Å; I283-G285 PolarHBondContact O-N 3.29Å; G285-G289 PolarHBondContact O-N 2.92Å
286I66.3Low63.9Low94 Ų9498.6 Ų98.648%0.48260%0.597SS.*Hα-helixtrans-69.9-42.6176.1-60.8175.2000110.5I281 P282 I283 G289 L290I281-I286 HydrophobicContact CG2-CD1 3.75Å; P282-I286 PolarHBondContact O-N 3.34Å; I283-I286 PolarHBondContact O-N 2.84Å; I286-G289 PolarHBondContact O-N 3.44Å; I286-L290 HydrophobicContact CG2-CD1 3.96Å; I286-L290 HydrophobicContact CG2-CG 4.47Å; I286-L290 WeakPolarHBondContact O-CB 3.2Å; I286-L290 WeakPolarHBondContact O-CG 3.43Å; I286-L290 PolarHBondContact O-N 2.67Å
287I68.3Low64.5Low96 Ų96100.4 Ų100.449%0.49259%0.592SS.*Hα-helixtrans-64.3-47.2177.2-67.1169.1000110.9I283 V284 G289 L290 V291I283-I287 HydrophobicContact CG2-CD1 3.77Å; I283-I287 HydrophobicContact CG2-CG1 4.37Å; I283-I287 VanDerWaalsContact O-CG1 3.28Å; I283-I287 WeakPolarHBondContact O-CG1 3.5Å; I283-I287 PolarHBondContact O-N 3.12Å; V284-I287 PolarHBondContact O-N 3.43Å; I287-G289 VanDerWaalsContact C-N 3.32Å; I287-G289 PolarHBondContact O-N 3.06Å; I287-L290 PolarHBondContact O-N 2.88Å; I287-V291 HydrophobicContact CG2-CG2 4.39Å; I287-V291 VanDerWaalsContact O-CG2 3.3Å; I287-V291 WeakPolarHBondContact O-CG2 3.35Å; I287-V291 PolarHBondContact O-N 2.89Å
288A68.5Low65.7Low50 Ų5097.7 Ų97.741%0.41358%0.576SS.*Hα-helixtrans-60.9-41.7177.300000111.9V284 V291 L292V284-A288 WeakPolarHBondContact O-CB 3.15Å; V284-A288 PolarHBondContact O-N 3.1Å; A288-V291 PolarHBondContact O-N 3.39Å; A288-L292 WeakPolarHBondContact O-CB 3.38Å; A288-L292 WeakPolarHBondContact O-CG 3.23Å; A288-L292 PolarHBondContact O-N 2.98Å
289G73.3Confident66.9Low32 Ų3292 Ų9233%0.3356%0.561SS.*Hα-helixtrans-61.4-45.2175.300000113G285 I286 I287 L292 F293G285-G289 PolarHBondContact O-N 2.92Å; I286-G289 PolarHBondContact O-N 3.44Å; I287-G289 VanDerWaalsContact C-N 3.32Å; I287-G289 PolarHBondContact O-N 3.06Å; G289-L292 PolarHBondContact O-N 2.9Å; G289-F293 WeakPolarHBondContact O-CB 3.22Å; G289-F293 PolarHBondContact O-N 3.23Å
290L78.6Confident68.5Low120 Ų12089.5 Ų89.563%0.62855%0.549SS*.Hα-helixtrans-66.8-38.9178.2-75.5169.9000112.8I286 I287 F293 G294I286-L290 HydrophobicContact CG2-CD1 3.96Å; I286-L290 HydrophobicContact CG2-CG 4.47Å; I286-L290 WeakPolarHBondContact O-CB 3.2Å; I286-L290 WeakPolarHBondContact O-CG 3.43Å; I286-L290 PolarHBondContact O-N 2.67Å; I287-L290 PolarHBondContact O-N 2.88Å; L290-F293 PolarHBondContact O-N 3.25Å; L290-G294 PolarHBondContact O-N 3.4Å
291V77.1Confident69.7Low99 Ų9986.7 Ų86.760%0.653%0.532SS*.Hα-helixtrans-65.4-44.2176.3171.90000110.7I287 A288 G294 A295I287-V291 HydrophobicContact CG2-CG2 4.39Å; I287-V291 VanDerWaalsContact O-CG2 3.3Å; I287-V291 WeakPolarHBondContact O-CG2 3.35Å; I287-V291 PolarHBondContact O-N 2.89Å; A288-V291 PolarHBondContact O-N 3.39Å; V291-G294 PolarHBondContact O-N 3.15Å; V291-A295 WeakPolarHBondContact O-CB 3.21Å; V291-A295 PolarHBondContact O-N 2.7Å
292L73.9Confident70.8Confident118 Ų11886.2 Ų86.262%0.61853%0.534SS*.Hα-helixtrans-63.2-45.4175.9-77.9165.9000111.6A288 G289 G294 A295 V296A288-L292 WeakPolarHBondContact O-CB 3.38Å; A288-L292 WeakPolarHBondContact O-CG 3.23Å; A288-L292 PolarHBondContact O-N 2.98Å; G289-L292 PolarHBondContact O-N 2.9Å; L292-G294 PolarHBondContact O-N 3.35Å; L292-A295 PolarHBondContact O-N 2.74Å; L292-V296 WeakPolarHBondContact O-CG2 3.31Å; L292-V296 PolarHBondContact O-N 3.45Å
293F73.9Confident71.7Confident152 Ų15284.8 Ų84.867%0.66753%0.53SS*.Hα-helixtrans-61.5-44.9176.7-115.6-88.1000111.8G289 L290 A295 V296 F297G289-F293 WeakPolarHBondContact O-CB 3.22Å; G289-F293 PolarHBondContact O-N 3.23Å; L290-F293 PolarHBondContact O-N 3.25Å; F293-A295 PolarHBondContact O-N 3.35Å; F293-V296 PolarHBondContact O-N 3.05Å; F293-F297 WeakPolarHBondContact O-CB 3.48Å; F293-F297 PolarHBondContact O-N 2.99Å
294G74.9Confident72.4Confident41 Ų4181.7 Ų81.742%0.42352%0.522SS..Hα-helixtrans-60.4-42.7176.800000112.7L290 V291 L292 F297 A298L290-G294 PolarHBondContact O-N 3.4Å; V291-G294 PolarHBondContact O-N 3.15Å; L292-G294 PolarHBondContact O-N 3.35Å; G294-F297 PolarHBondContact O-N 3.2Å; G294-A298 VanDerWaalsContact O-CB 3.3Å; G294-A298 WeakPolarHBondContact O-CB 3.37Å; G294-A298 PolarHBondContact O-N 3.17Å
295A76.6Confident73.2Confident62 Ų6280 Ų8051%0.51251%0.511SS..Hα-helixtrans-65.7-42.8177.700000112.5V291 L292 F293 G299V291-A295 WeakPolarHBondContact O-CB 3.21Å; V291-A295 PolarHBondContact O-N 2.7Å; L292-A295 PolarHBondContact O-N 2.74Å; F293-A295 PolarHBondContact O-N 3.35Å; A295-G299 PolarHBondContact O-N 3.47Å
296V78.3Confident73.7Confident104 Ų10487.2 Ų87.263%0.6353%0.525SS*.Hα-helixtrans-64.6-43.7176.4173.20000110.8L292 F293 G299 A300L292-V296 WeakPolarHBondContact O-CG2 3.31Å; L292-V296 PolarHBondContact O-N 3.45Å; F293-V296 PolarHBondContact O-N 3.05Å; V296-G299 PolarHBondContact O-N 2.96Å; V296-A300 WeakPolarHBondContact O-CB 3.46Å; V296-A300 PolarHBondContact O-N 2.86Å
297F75.1Confident73.9Confident142 Ų14292.5 Ų92.562%0.62354%0.539SS*.Hα-helixtrans-65.2-44.7179.4-134.3-89.3000111.6F293 G294 G299 A300 V301F293-F297 WeakPolarHBondContact O-CB 3.48Å; F293-F297 PolarHBondContact O-N 2.99Å; G294-F297 PolarHBondContact O-N 3.2Å; F297-G299 VanDerWaalsContact C-N 3.35Å; F297-G299 PolarHBondContact O-N 3.4Å; F297-A300 PolarHBondContact O-N 3.43Å; F297-V301 HydrophobicContact CD1-CG2 4.26Å; F297-V301 VanDerWaalsContact O-CG2 3.29Å; F297-V301 WeakPolarHBondContact O-CG2 3.42Å; F297-V301 PolarHBondContact O-N 2.91Å
298A74.1Confident73.8Confident57 Ų5797.6 Ų97.647%0.47155%0.552SS.*Hα-helixtrans-61.2-43.5174.800000111.5G294 V301 V302G294-A298 VanDerWaalsContact O-CB 3.3Å; G294-A298 WeakPolarHBondContact O-CB 3.37Å; G294-A298 PolarHBondContact O-N 3.17Å; A298-V301 PolarHBondContact O-N 3.24Å; A298-V302 VanDerWaalsContact O-CG2 3.29Å; A298-V302 WeakPolarHBondContact O-CG2 3.4Å; A298-V302 PolarHBondContact O-N 2.92Å
299G74.1Confident73.3Confident42 Ų42104.6 Ų104.643%0.43357%0.567SS.*Hα-helixtrans-60.2-44.617500000112.9A295 V296 F297 V302 A303A295-G299 PolarHBondContact O-N 3.47Å; V296-G299 PolarHBondContact O-N 2.96Å; F297-G299 VanDerWaalsContact C-N 3.35Å; F297-G299 PolarHBondContact O-N 3.4Å; G299-V302 PolarHBondContact O-N 2.9Å; G299-A303 WeakPolarHBondContact O-CB 3.48Å; G299-A303 PolarHBondContact O-N 3.33Å
300A76.2Confident72.4Confident57 Ų57111.5 Ų111.547%0.47159%0.589SS.*Hα-helixtrans-64.8-41.7177.700000112.2V296 F297 A303 A304V296-A300 WeakPolarHBondContact O-CB 3.46Å; V296-A300 PolarHBondContact O-N 2.86Å; F297-A300 PolarHBondContact O-N 3.43Å; A300-A303 PolarHBondContact O-N 2.74Å; A300-A304 VanDerWaalsContact O-CB 3.3Å; A300-A304 WeakPolarHBondContact O-CB 3.44Å; A300-A304 PolarHBondContact O-N 2.92Å
301V76.4Confident71.1Confident76 Ų76109 Ų10946%0.46158%0.581SS.*Hα-helixtrans-64.1-45.2176171.40000110.8F297 A298 A303 A304 V305F297-V301 HydrophobicContact CD1-CG2 4.26Å; F297-V301 VanDerWaalsContact O-CG2 3.29Å; F297-V301 WeakPolarHBondContact O-CG2 3.42Å; F297-V301 PolarHBondContact O-N 2.91Å; A298-V301 PolarHBondContact O-N 3.24Å; V301-A303 VanDerWaalsContact C-N 3.34Å; V301-A303 PolarHBondContact O-N 3.08Å; V301-A304 PolarHBondContact O-N 3.21Å; V301-V305 HydrophobicContact CG1-CG2 4.32Å; V301-V305 WeakPolarHBondContact O-CB 3.42Å; V301-V305 VanDerWaalsContact O-CG2 3.27Å; V301-V305 WeakPolarHBondContact O-CG2 3.41Å; V301-V305 PolarHBondContact O-N 2.95Å
302V75.6Confident70Confident97 Ų97108.4 Ų108.459%0.58858%0.581SS**Hα-helixtrans-62-43.1176.8171.70000111A298 G299 V305 R306A298-V302 VanDerWaalsContact O-CG2 3.29Å; A298-V302 WeakPolarHBondContact O-CG2 3.4Å; A298-V302 PolarHBondContact O-N 2.92Å; G299-V302 PolarHBondContact O-N 2.9Å; V302-V305 PolarHBondContact O-N 2.85Å; V302-R306 VanDerWaalsContact O-CB 3.28Å; V302-R306 WeakPolarHBondContact O-CB 3.37Å; V302-R306 PolarHBondContact O-N 2.83Å
303A71.9Confident68.7Low59 Ų59110.2 Ų110.249%0.48859%0.591SS.*Hα-helixtrans-62.8-44.4176.100000112.1G299 A300 V301 R306 W307G299-A303 WeakPolarHBondContact O-CB 3.48Å; G299-A303 PolarHBondContact O-N 3.33Å; A300-A303 PolarHBondContact O-N 2.74Å; V301-A303 VanDerWaalsContact C-N 3.34Å; V301-A303 PolarHBondContact O-N 3.08Å; A303-R306 PolarHBondContact O-N 2.98Å; A303-W307 WeakPolarHBondContact O-CB 2.92Å; A303-W307 PolarHBondContact O-N 2.83Å
304A72.9Confident67.4Low54 Ų54113.1 Ų113.145%0.44660%0.598SS.*Hα-helixtrans-65.1-41.917800000112.5A300 V301 W307 R308A300-A304 VanDerWaalsContact O-CB 3.3Å; A300-A304 WeakPolarHBondContact O-CB 3.44Å; A300-A304 PolarHBondContact O-N 2.92Å; V301-A304 PolarHBondContact O-N 3.21Å; A304-W307 PolarHBondContact O-N 3.45Å; A304-R308 PolarHBondContact O-N 3.21Å
305V72.4Confident65.6Low82 Ų82120.9 Ų120.950%0.49762%0.62SS.*Hα-helixtrans-64.4-41.3175.4170.20000110.7V301 V302 R308 R309V301-V305 HydrophobicContact CG1-CG2 4.32Å; V301-V305 WeakPolarHBondContact O-CB 3.42Å; V301-V305 VanDerWaalsContact O-CG2 3.27Å; V301-V305 WeakPolarHBondContact O-CG2 3.41Å; V301-V305 PolarHBondContact O-N 2.95Å; V302-V305 PolarHBondContact O-N 2.85Å; V305-R308 PolarHBondContact O-N 3.13Å; V305-R309 PolarHBondContact O-N 3.27Å
306R69.9Low63.6Low198 Ų198121.8 Ų121.875%0.74764%0.636SS**Hα-helixtrans-68.4-35.7178.1-154.5175.8175.1115.20.8111.9V302 A303 K310V302-R306 VanDerWaalsContact O-CB 3.28Å; V302-R306 WeakPolarHBondContact O-CB 3.37Å; V302-R306 PolarHBondContact O-N 2.83Å; A303-R306 PolarHBondContact O-N 2.98Å; R306-K310 WeakPolarHBondContact O-CB 3.47Å; R306-K310 PolarHBondContact O-N 3.04Å; R306-K310 VanDerWaalsContact O-N 3.1Å
307W69.7Low61.4Low205 Ų205120.8 Ų120.878%0.77765%0.646SS**Hα-helixtrans-64.6-47.9170.8-161.7-36.7000110.9A303 A304 R309 K310 S311A303-W307 WeakPolarHBondContact O-CB 2.92Å; A303-W307 PolarHBondContact O-N 2.83Å; A304-W307 PolarHBondContact O-N 3.45Å; W307-R309 VanDerWaalsContact C-N 3.33Å; W307-R309 PolarHBondContact O-N 3Å; W307-K310 PolarHBondContact O-N 2.99Å; W307-S311 PolarHBondContact O-N 2.66Å; W307-S311 PolarHBondContact O-OG 3.24Å
308R65.6Low59.3Low203 Ų203119.4 Ų119.477%0.76665%0.654SS**Hα-helixtrans-57.8-43176.6-94.7-170.6-179.9178.42.3112.6A304 V305 K310 S311 S312A304-R308 PolarHBondContact O-N 3.21Å; V305-R308 PolarHBondContact O-N 3.13Å; R308-K310 VanDerWaalsContact C-N 3.31Å; R308-K310 PolarHBondContact O-N 2.8Å; R308-S311 WeakPolarHBondContact CA-OG 3.02Å; R308-S311 PolarHBondContact O-N 2.9Å; R308-S311 PolarHBondContact O-OG 3.31Å; R308-S312 PolarHBondContact O-N 3.15Å; R308-S312 VanDerWaalsContact O-N 3.07Å; R308-S312 PolarHBondContact O-OG 3.24Å
309R58.7Low57.3Low196 Ų196127.1 Ų127.174%0.7467%0.673SS**Hα-helixtrans-62.8-35.3174.9-110.9-178.3175.7165.6-0.8112.7V305 W307 S312V305-R309 PolarHBondContact O-N 3.27Å; W307-R309 VanDerWaalsContact C-N 3.33Å; W307-R309 PolarHBondContact O-N 3Å; R309-S312 PolarHBondContact O-OG 3.33Å; R309-S312 VanDerWaalsContact O-OG 3.11Å
310K54.2Low55.4Low178 Ų178131.2 Ų131.277%0.77470%0.695SS**Hα-helixtrans-76.4-24.7177.2-160.8174.7-178.8-178.20112.9R306 W307 R308R306-K310 WeakPolarHBondContact O-CB 3.47Å; R306-K310 PolarHBondContact O-N 3.04Å; R306-K310 VanDerWaalsContact O-N 3.1Å; W307-K310 PolarHBondContact O-N 2.99Å; R308-K310 VanDerWaalsContact C-N 3.31Å; R308-K310 PolarHBondContact O-N 2.8Å
311S52.8Low53.4Low68 Ų68137.4 Ų137.448%0.47671%0.714SS.*Hα-helixtrans-86.1-20.3175.5540000114.4W307 R308W307-S311 PolarHBondContact O-N 2.66Å; W307-S311 PolarHBondContact O-OG 3.24Å; R308-S311 WeakPolarHBondContact CA-OG 3.02Å; R308-S311 PolarHBondContact O-N 2.9Å; R308-S311 PolarHBondContact O-OG 3.31Å
312S52.1Low51.4Low85 Ų85138.3 Ų138.359%0.59473%0.73SS**THydrogen-bonded Turntrans-80.6-13.9178.357.50000114.4R308 R309 R314R308-S312 PolarHBondContact O-N 3.15Å; R308-S312 VanDerWaalsContact O-N 3.07Å; R308-S312 PolarHBondContact O-OG 3.24Å; R309-S312 PolarHBondContact O-OG 3.33Å; R309-S312 VanDerWaalsContact O-OG 3.11Å; S312-R314 PolarHBondContact O-N 3Å
313D46.8Very low49.4Very low156 Ų156138.2 Ų138.283%0.83474%0.739SS**THydrogen-bonded Turntrans-82.78.5174.9-96.7-8.7000113.7
314R46.4Very low47.5Very low213 Ų213140.8 Ų140.880%0.80475%0.753SS**SBendtrans-137.3100.6-178.2-139.7174-174.1175.91.7111S312S312-R314 PolarHBondContact O-N 3Å
315K37.8Very low45.7Very low204 Ų204144.2 Ų144.289%0.88777%0.774SS**  trans96.6114.7176.2-60.6173.5172-176.90113.3
316G34.1Very low44Very low82 Ų82147.5 Ų147.585%0.84579%0.789SS**  cis87.989.313.800000113
317G32.3Very low42.7Very low83 Ų83143.2 Ų143.286%0.85679%0.789SS**  trans106.3112.1144.900000121.1
318S30.9Very low41.1Very low113 Ų113137.9 Ų137.979%0.7979%0.788SS**  trans84.7118.3130.8-157.90000124.2
319Y32.9Very low39.8Very low218 Ų218137.7 Ų137.786%0.85580%0.796SS**  trans11.3137.1143.2-74.5-91.3000122.7
320S34.2Very low38.5Very low128 Ų128131.9 Ų131.990%0.89580%0.798SS**  179.6178.2106.6370000111.6
321Q34.1Very low37.8Very low188 Ų188128.8 Ų128.888%0.87980%0.799SS**  trans-121.6148-135.2-179-178.1-0.300112.4
322A33.2Very low37Very low95 Ų95133.4 Ų133.479%0.78582%0.818SS**  trans49.9132.215100000123.8
323A33.7Very low36.1Very low95 Ų95137.3 Ų137.379%0.78583%0.829SS**  -169.2113.1117.200000107.3
324S32.5Very low35.5Very low113 Ų113134.5 Ų134.579%0.7982%0.821SS**  58.8104.879.2-178.30000114.3
325S36.1Very low35Very low125 Ų125131.8 Ų131.887%0.87482%0.822SS**  trans-151.1120.8134.649.60000109.4
326D36.8Very low35Very low152 Ų152127.8 Ų127.881%0.81382%0.815SS**  trans-84.9163.6177.9-99.5-37.2000112.4
327S41.1Very low35Very low107 Ų107127.8 Ų127.875%0.74881%0.807SS**  trans133.998.8136.957.50000111.8
328A37.7Very low35.1Very low93 Ų93129.4 Ų129.477%0.76980%0.804SS**  74.8133.585.100000110.9
329Q37.4Very low35.3Very low199 Ų199133.1 Ų133.193%0.9381%0.806SS**  cis178.5159.445.9-147.1169.66.700107.6
330G32.6Very low35.5Very low75 Ų75132.8 Ų132.877%0.77383%0.826SS**  trans130.486.2151.300000116.8
331S38.9Very low35.5Very low113 Ų113133.1 Ų133.179%0.7982%0.822SS**  trans-64.3148.5162.544.80000113.4
332D35.8Very low35.6Very low164 Ų164130.2 Ų130.288%0.87782%0.819SS**  -166155.7116.5-127.5-22.7000114.9
333M33.3Very low35.8Very low167 Ų167132.1 Ų132.182%0.82382%0.821SS**  trans-82.9166.4-175.7-67.2-163.6166.900115.2
334S34.7Very low35.9Very low97 Ų97134.3 Ų134.368%0.67882%0.824SS**  trans112.4118.9130.8-60.50000119.9
335L35.2Very low36.1Very low156 Ų156135.6 Ų135.682%0.81783%0.826SS**  80.8114.1125.2-74.6170.8000122.4
336T37Very low36.1Very low120 Ų120136.3 Ų136.374%0.73682%0.822SS**  68.9126.1129.40.50000123.9
337A34.8Very low36Very low82 Ų82135.2 Ų135.268%0.67882%0.823SS**  70.9131.8128.300000123.9
338C34.4Very low35.6Very low117 Ų117137.4 Ų137.479%0.79183%0.829SS**  trans81.1106.4139.4-75.90000121.3
339K34.7Very low35.5Very low192 Ų192141.1 Ų141.184%0.83583%0.834SS**  57.4115105-151-179.7-165.8179.50117.9
340V36.9Very low35.3Very low211 Ų211135.8 Ų135.8100%1.27983%0.825SS**  -1340120.4176.80000107.4

Retrieved 340 of 340 residues in 169.6 ms (Link to these results)

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