A0A090MEX8_HUMAN Loading...

HLA class I antigen

AlphaFold DB , UniProt , Accession A0A090MEX8, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 339 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
1S93.4Very high97.4Very high109 Ų10939 Ų3976%0.76222%0.216SC*.  0160040.50000107.3V101S1-V101 WeakPolarHBondContact CA-O 3.31Å; S1-V101 VanDerWaalsContact CB-O 3.27Å; S1-V101 WeakPolarHBondContact CB-O 3.5Å
2H97.1Very high97Very high42 Ų4236.3 Ų36.319%0.19420%0.201CC..EExtended strand (participates in β ladder)trans-136.1160.4-179.4-64.7-76.8000110.7D28 D100 V101 L166 L170H2-D28 VanDerWaalsContact CA-OD1 3.22Å; H2-D28 WeakPolarHBondContact CA-OD1 3.5Å; H2-D28 IonicContact CE1-OD2 3.76Å; H2-D28 IonicContact CG-OD2 3.5Å; H2-D28 IonicContact ND1-OD1 2.69Å; H2-D28 IonicContact ND1-OD2 3.51Å; H2-D28 PolarHBondContact ND1-OD2 2.81Å; H2-D100 WeakPolarHBondContact O-CA 3.44Å; H2-V101 HydrophobicContact CB-CG2 4.02Å; H2-V101 PolarHBondContact N-O 3.27Å; H2-V101 PolarHBondContact O-N 3.2Å; H2-L166 HydrophobicContact CB-CD1 4.38Å; H2-L166 HydrophobicContact CB-CD2 4.46Å; H2-L170 HydrophobicContact CB-CD1 3.66Å; H2-L170 HydrophobicContact CB-CD2 4.02Å; H2-L170 HydrophobicContact CB-CG 4.41Å; H2-L170 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.1Very high96.4Very high23 Ų2338.8 Ų38.816%0.16121%0.206CC..EExtended strand (participates in β ladder)trans-137.5150.4179.364.30000111.5V27 D28 C99 D100S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.3Å; S3-D28 PolarHBondContact N-OD1 2.88Å; S3-D28 PolarHBondContact O-N 2.79Å; S3-D28 PolarHBondContact OG-OD1 2.89Å; S3-C99 WeakPolarHBondContact CA-O 2.85Å; S3-D100 WeakPolarHBondContact CB-OD1 3.42Å
4M98.6Very high95.2Very high3 Ų339.6 Ų39.62%0.01521%0.214CC..EExtended strand (participates in β ladder)trans-123.8122.4166.9-175.4169.462.900108.3Y6 Y26 V27 F32 G98 C99 C162 L166 Y169M4-Y6 HydrophobicContact CE-CE2 4.06Å; M4-Y6 HydrophobicContact CG-CD2 4.49Å; M4-Y6 HydrophobicContact CG-CE2 3.92Å; M4-Y6 HydrophobicContact SD-CE2 3.93Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact CG-CE1 4.36Å; M4-F32 HydrophobicContact CG-CZ 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.19Å; M4-G98 CarbonylContact O-C 3.59Å; M4-G98 WeakPolarHBondContact O-CA 3.45Å; M4-C99 PolarHBondContact N-O 2.94Å; M4-C99 PolarHBondContact O-N 3.43Å; M4-C162 HydrophobicContact CE-CB 4.17Å; M4-C162 WeakPolarHBondContact CE-O 3.48Å; M4-C162 VanDerWaalsContact CE-SG 3.52Å; M4-L166 HydrophobicContact CB-CB 4.05Å; M4-L166 HydrophobicContact CB-CD1 4.03Å; M4-L166 HydrophobicContact CB-CD2 4.16Å; M4-L166 HydrophobicContact CB-CG 4.29Å; M4-L166 HydrophobicContact CE-CB 4.4Å; M4-Y169 HydrophobicContact SD-CD2 3.7Å; M4-Y169 HydrophobicContact SD-CE2 3.59Å; M4-Y169 VanDerWaalsContact SD-CE2 3.59Å
5R98.6Very high94.1Very high49 Ų4943.1 Ų43.119%0.18526%0.263CS..EExtended strand (participates in β ladder)trans-130.5132.2-175.9-56.3-62.5-178.8743.8110.6F7 G25 Y26 D100 Y111R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.98Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; R5-Y26 PolarHBondContact N-O 3.04Å; R5-Y26 PolarHBondContact O-N 2.65Å; R5-D100 IonicContact CZ-OD1 3.39Å; R5-D100 IonicContact NE-OD1 2.67Å; R5-D100 PolarHBondContact NE-OD1 3.1Å; R5-D100 VanDerWaalsContact NE-OD1 3.15Å; R5-D100 IonicContact NH2-OD1 2.94Å; R5-D100 PolarHBondContact NH2-OD1 3.04Å; R5-D100 IonicContact NH2-OD2 2.65Å; R5-D100 PolarHBondContact NH2-OD2 3.35Å; R5-Y111 PolarHBondContact NH2-OH 3.37Å
6Y98.6Very high93.4Very high21 Ų2153.8 Ų53.88%0.08230%0.298CS..EExtended strand (participates in β ladder)trans-111139.2170.8-67.5-91.8000109.4M4 V24 F32 V33 M96 F97M4-Y6 HydrophobicContact CE-CE2 4.06Å; M4-Y6 HydrophobicContact CG-CD2 4.49Å; M4-Y6 HydrophobicContact CG-CE2 3.92Å; M4-Y6 HydrophobicContact SD-CE2 3.93Å; Y6-V24 WeakPolarHBondContact CA-O 3.44Å; Y6-F32 AromaticContact CE1-CZ 3.84Å; Y6-F32 HydrophobicContact CE1-CZ 3.84Å; Y6-F32 HydrophobicContact CE2-CZ 4.47Å; Y6-F32 AromaticContact CZ-CZ 3.65Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 3.98Å; Y6-M96 WeakPolarHBondContact O-CA 3.28Å; Y6-F97 VanDerWaalsContact CB-CE1 3.43Å; Y6-F97 HydrophobicContact CD2-CD2 4.38Å; Y6-F97 AromaticContact CD2-CE2 3.67Å; Y6-F97 HydrophobicContact CD2-CE2 3.67Å; Y6-F97 AromaticContact CD2-CZ 3.76Å; Y6-F97 HydrophobicContact CD2-CZ 3.76Å; Y6-F97 HydrophobicContact CE2-CE2 4.39Å; Y6-F97 HydrophobicContact CG-CE1 4.17Å; Y6-F97 HydrophobicContact CG-CE2 4.11Å; Y6-F97 AromaticContact CG-CZ 3.72Å; Y6-F97 HydrophobicContact CG-CZ 3.72Å; Y6-F97 PolarHBondContact N-O 2.84Å; Y6-F97 PolarHBondContact O-N 2.89Å
7F98.7Very high92.8Very high83 Ų8354.2 Ų54.236%0.36432%0.317SS..EExtended strand (participates in β ladder)trans-125.8134.1176.6-56.1-97.5000108.4R5 A23 V24 Y26 M95 M96R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.63Å; R5-F7 HydrophobicContact CB-CZ 3.98Å; F7-A23 CarbonylContact O-C 3.57Å; F7-A23 VanDerWaalsContact O-CA 3.23Å; F7-A23 WeakPolarHBondContact O-CA 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 3.29Å; F7-V24 PolarHBondContact O-N 2.79Å; F7-Y26 HydrophobicContact CD2-CD2 4.21Å; F7-Y26 HydrophobicContact CE2-CD2 4.22Å; F7-M95 WeakPolarHBondContact CA-O 3.27Å; F7-M96 HydrophobicContact CD1-CB 3.88Å; F7-M96 HydrophobicContact CD1-CG 3.63Å; F7-M96 HydrophobicContact CE1-CB 4.05Å; F7-M96 HydrophobicContact CE1-CG 3.36Å; F7-M96 HydrophobicContact CG-CG 4.42Å; F7-M96 HydrophobicContact CZ-CG 3.96Å
8S98.3Very high92.5Very high7 Ų756.2 Ų56.25%0.04932%0.323CS..EExtended strand (participates in β ladder)trans-125.7147.416768.40000111.4I22 Q94 M95S8-I22 CarbonylContact C-O 3.49Å; S8-I22 VanDerWaalsContact CA-O 3.25Å; S8-I22 WeakPolarHBondContact CA-O 3.49Å; S8-Q94 CarbonylContact O-C 3.53Å; S8-Q94 VanDerWaalsContact O-CA 3.28Å; S8-Q94 WeakPolarHBondContact O-CA 3.38Å; S8-M95 PolarHBondContact N-O 3.37Å; S8-M95 PolarHBondContact O-N 3.2Å; S8-M95 WeakPolarHBondContact OG-CB 3.41Å
9T98.3Very high92.5Very high46 Ų4654.5 Ų54.528%0.28231%0.314SS..EExtended strand (participates in β ladder)trans-134.1123.8176.3-58.20000108.9V11 F21 I22 T92 L93 Q94T9-V11 HydrophobicContact CG2-CG2 3.92Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; T9-I22 PolarHBondContact N-O 3.04Å; T9-I22 PolarHBondContact O-N 2.91Å; T9-T92 HydrophobicContact CG2-CG2 3.71Å; T9-L93 WeakPolarHBondContact CA-O 3.3Å; T9-Q94 HydrophobicContact CG2-CG 4.17Å
10S97.1Very high92.6Very high1 Ų156.1 Ų56.11%0.00731%0.314CS..EExtended strand (participates in β ladder)trans-114.9118.4177.7-65.60000109.4R20 F21 D73 T92 L93S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.23Å; S10-R20 WeakPolarHBondContact CA-O 3.45Å; S10-F21 WeakPolarHBondContact OG-CD2 3.35Å; S10-D73 WeakPolarHBondContact OG-CB 3.13Å; S10-D73 PolarHBondContact OG-OD2 3.48Å; S10-T92 CarbonylContact O-C 3.43Å; S10-T92 WeakPolarHBondContact O-CA 3.15Å; S10-L93 PolarHBondContact N-O 3.4Å; S10-L93 PolarHBondContact O-N 3.08Å
11V95.1Very high92.8Very high45 Ų4553.5 Ų53.527%0.27330%0.3SS..EExtended strand (participates in β ladder)trans-116.4116-176.6-174.10000109.6T9 P19 R20 H91 T92T9-V11 HydrophobicContact CG2-CG2 3.92Å; V11-P19 CarbonylContact O-C 3.43Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; V11-P19 WeakPolarHBondContact O-CB 3.49Å; V11-R20 PolarHBondContact N-O 2.85Å; V11-R20 PolarHBondContact O-N 2.71Å; V11-H91 CarbonylContact C-O 3.54Å; V11-H91 WeakPolarHBondContact CA-O 3.43Å; V11-T92 HydrophobicContact CG2-CG2 4.24Å
12S91.8Very high93.1Very high6 Ų650.4 Ų50.44%0.04227%0.274CS..  trans-68.5143.5175.378.30000110.7S90 H91S12-S90 WeakPolarHBondContact O-CB 3.41Å; S12-S90 PolarHBondContact O-OG 2.91Å; S12-H91 PolarHBondContact N-O 2.85Å; S12-H91 PolarHBondContact OG-N 3.43Å; S12-H91 PolarHBondContact OG-O 3Å
13R89Confident93.1Very high69 Ų6948.9 Ų48.926%0.2627%0.269SS..  trans-129.871.4-175-70.6-170.8-85.4-166.5-4.5110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.2Å; R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 PolarHBondContact O-N 3.03Å; R13-E18 PolarHBondContact NE-O 2.87Å; R13-E18 PolarHBondContact NH2-O 3.02Å; R13-D38 IonicContact CZ-OD1 3.63Å; R13-D38 IonicContact CZ-OD2 2.71Å; R13-D38 IonicContact NH1-OD1 3.85Å; R13-D38 IonicContact NH1-OD2 3.77Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 3.45Å; R13-D38 IonicContact NH2-OD2 3.71Å; R13-D38 PolarHBondContact NH2-OD2 2.83Å
14P80.6Confident93.2Very high50 Ų5049 Ų4933%0.32527%0.269SS..THydrogen-bonded Turntrans-50126.8-179.3-26.433.6000112.4R16 E87 G89P14-R16 PolarHBondContact O-N 2.88Å; P14-E87 VanDerWaalsContact CB-O 3.25Å; P14-E87 WeakPolarHBondContact CB-O 3.46Å; P14-E87 WeakPolarHBondContact CG-O 3.35Å; P14-G89 WeakPolarHBondContact CG-O 3.44Å
15G78Confident93.2Very high92 Ų9248.9 Ų48.995%0.94827%0.268SS*.THydrogen-bonded Turntrans69.16-179.300000115.9R13R13-G15 PolarHBondContact O-N 3.2Å
16R82.6Confident93.2Very high215 Ų21550 Ų5081%0.81127%0.273SS*.SBendtrans-127.823.2-177.6-61.3-176.7-177.3-174.70.9113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 PolarHBondContact O-N 3.03Å; P14-R16 PolarHBondContact O-N 2.88Å
17G83.8Confident93.2Very high61 Ų6149 Ų4963%0.62927%0.269SS*.SBendtrans99.9-157.6176.400000113.8
18E87.8Confident93Very high90 Ų9046.5 Ų46.542%0.42126%0.26SS..SBendtrans-73.5156.3-179.2-68.2-73.9-157.800112R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 2.87Å; R13-E18 PolarHBondContact NH2-O 3.02Å; E18-R20 PolarHBondContact O-N 3Å; E18-R74 IonicContact OE1-CZ 3.3Å; E18-R74 IonicContact OE1-NH1 3.6Å; E18-R74 PolarHBondContact OE1-NH1 3.32Å; E18-R74 VanDerWaalsContact OE2-CD 3.24Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-NH1 3.64Å; E18-R78 VanDerWaalsContact CD-NH2 3.29Å; E18-R78 IonicContact OE1-NH2 2.9Å; E18-R78 PolarHBondContact OE1-NH2 2.94Å; E18-R78 IonicContact OE2-CZ 3.88Å; E18-R78 IonicContact OE2-NH2 3.72Å; E18-R78 PolarHBondContact OE2-NH2 2.82Å
19P91.3Very high92.9Very high23 Ų2349.4 Ų49.415%0.14927%0.274CS..PPolyproline II helixtrans-52.5139.2174-2736000112.1V11 R74 L77V11-P19 CarbonylContact O-C 3.43Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; V11-P19 WeakPolarHBondContact O-CB 3.49Å; P19-R74 HydrophobicContact CG-CG 4.08Å; P19-L77 HydrophobicContact CB-CD1 3.98Å; P19-L77 HydrophobicContact CG-CD1 4.19Å
20R95.4Very high92.7Very high87 Ų8748.4 Ų48.433%0.32827%0.268SS..EExtended strand (participates in β ladder)trans-73.5132.6169.8-159.3169.3173-178.8-3.7108.4S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.59Å; S10-R20 VanDerWaalsContact CA-O 3.23Å; S10-R20 WeakPolarHBondContact CA-O 3.45Å; V11-R20 PolarHBondContact N-O 2.85Å; V11-R20 PolarHBondContact O-N 2.71Å; E18-R20 PolarHBondContact O-N 3Å; R20-I22 HydrophobicContact CG-CG1 4.31Å; R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 2.63Å; R20-D36 IonicContact NE-OD1 3.17Å; R20-D36 PolarHBondContact NE-OD1 2.94Å; R20-D36 VanDerWaalsContact NE-OD1 3.16Å; R20-D36 IonicContact NE-OD2 3.91Å; R20-D36 IonicContact NH2-OD1 2.7Å; R20-D36 IonicContact NH2-OD2 3.7Å; R20-D36 PolarHBondContact NH2-OD2 3.06Å; R20-D38 WeakPolarHBondContact CD-OD2 3.4Å; R20-D38 IonicContact NE-OD2 3.81Å; R20-D38 PolarHBondContact NE-OD2 3.22Å
21F97.6Very high92.7Very high2 Ų250.7 Ų50.71%0.00928%0.279CS..EExtended strand (participates in β ladder)trans-118.2124.9172-178.4-82.2000109.3T9 S10 A23 F35 S37 V66 Q69 S70 D73T9-F21 WeakPolarHBondContact O-CA 3.32Å; S10-F21 WeakPolarHBondContact OG-CD2 3.35Å; F21-A23 HydrophobicContact CE1-CB 3.59Å; F21-A23 HydrophobicContact CZ-CB 4.03Å; F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; F21-S37 PolarHBondContact N-OG 2.92Å; F21-S37 PolarHBondContact O-N 3.37Å; F21-S37 PolarHBondContact O-OG 3.29Å; F21-V66 HydrophobicContact CD1-CG2 4.48Å; F21-V66 HydrophobicContact CE1-CG2 3.52Å; F21-V66 HydrophobicContact CZ-CG2 4.16Å; F21-Q69 HydrophobicContact CE2-CG 4.1Å; F21-Q69 HydrophobicContact CZ-CB 4.26Å; F21-Q69 HydrophobicContact CZ-CG 4.03Å; F21-S70 VanDerWaalsContact CB-OG 3.28Å; F21-S70 WeakPolarHBondContact CB-OG 3.11Å; F21-S70 VanDerWaalsContact CD2-CA 3.45Å; F21-S70 WeakPolarHBondContact CG-OG 3.28Å; F21-D73 HydrophobicContact CD2-CB 4.35Å; F21-D73 HydrophobicContact CE2-CB 4.39Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å
22I98.4Very high92.9Very high43 Ų4348.6 Ų48.622%0.22127%0.266CS..EExtended strand (participates in β ladder)trans-123.1132.6172.6-58.3174.2000107.3S8 T9 R20 V24 F35S8-I22 CarbonylContact C-O 3.49Å; S8-I22 VanDerWaalsContact CA-O 3.25Å; S8-I22 WeakPolarHBondContact CA-O 3.49Å; T9-I22 PolarHBondContact N-O 3.04Å; T9-I22 PolarHBondContact O-N 2.91Å; R20-I22 HydrophobicContact CG-CG1 4.31Å; I22-V24 HydrophobicContact CG2-CG1 4.41Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å
23A98.6Very high93.2Very high11 Ų1148.3 Ų48.39%0.09126%0.264CS..EExtended strand (participates in β ladder)trans-127.1145.1168.700000110.9F7 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.57Å; F7-A23 VanDerWaalsContact O-CA 3.23Å; F7-A23 WeakPolarHBondContact O-CA 3.38Å; F21-A23 HydrophobicContact CE1-CB 3.59Å; F21-A23 HydrophobicContact CZ-CB 4.03Å; A23-R34 CarbonylContact O-C 3.54Å; A23-R34 WeakPolarHBondContact O-CA 3.17Å; A23-F35 HydrophobicContact CB-CB 4.41Å; A23-F35 PolarHBondContact N-O 3.03Å; A23-F35 PolarHBondContact O-N 2.87Å; A23-V66 HydrophobicContact CB-CG2 3.75Å
24V98.8Very high93.6Very high25 Ų2548.2 Ų48.215%0.15226%0.264CS..EExtended strand (participates in β ladder)trans-139.1143.9178.3-63.60000109.7Y6 F7 I22 Y26 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.44Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 3.29Å; F7-V24 PolarHBondContact O-N 2.79Å; I22-V24 HydrophobicContact CG2-CG1 4.41Å; V24-Y26 HydrophobicContact CB-CE2 4.04Å; V24-Y26 HydrophobicContact CG2-CD2 4.33Å; V24-Y26 HydrophobicContact CG2-CE2 3.76Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.18Å
25G98.6Very high94.5Very high0 Ų046.1 Ų46.10%025%0.249CC..EExtended strand (participates in β ladder)trans-120139.1175.300000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CA 3.08Å; G25-Q31 WeakPolarHBondContact O-CG 3.43Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 2.73Å; G25-V33 PolarHBondContact N-O 2.98Å; G25-V33 VanDerWaalsContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 3.44Å
26Y98.4Very high95.4Very high72 Ų7242.7 Ų42.728%0.28221%0.21SC..EExtended strand (participates in β ladder)trans-125.5140177.7-73.8-101.8000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; R5-Y26 PolarHBondContact N-O 3.04Å; R5-Y26 PolarHBondContact O-N 2.65Å; F7-Y26 HydrophobicContact CD2-CD2 4.21Å; F7-Y26 HydrophobicContact CE2-CD2 4.22Å; V24-Y26 HydrophobicContact CB-CE2 4.04Å; V24-Y26 HydrophobicContact CG2-CD2 4.33Å; V24-Y26 HydrophobicContact CG2-CE2 3.76Å; Y26-T30 WeakPolarHBondContact CA-O 3.32Å; Y26-T30 VanDerWaalsContact CD1-C 3.46Å; Y26-Q31 HydrophobicContact CD1-CB 3.98Å; Y26-Q31 VanDerWaalsContact CD1-N 3.28Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.49Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.49Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 3.97Å; Y26-Q31 HydrophobicContact CG-CB 4.5Å
27V98.3Very high96.1Very high0 Ų033.3 Ų33.30%018%0.177CC..EExtended strand (participates in β ladder)trans-106.3119.6156.8176.50000106S3 M4 D29 T30 F32 W50 L166 Y169 L170 L177S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.3Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 2.87Å; V27-T30 PolarHBondContact N-O 2.88Å; V27-T30 WeakPolarHBondContact O-CB 3.27Å; V27-T30 PolarHBondContact O-N 3.38Å; V27-F32 HydrophobicContact CG2-CD1 4.01Å; V27-F32 HydrophobicContact CG2-CE1 4.03Å; V27-W50 HydrophobicContact CB-CH2 4.42Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; V27-L166 HydrophobicContact CG1-CD1 3.58Å; V27-L166 HydrophobicContact CG2-CD1 4.24Å; V27-Y169 HydrophobicContact CG2-CD2 4.08Å; V27-L170 HydrophobicContact CG1-CD2 4.07Å; V27-L177 HydrophobicContact CB-CD1 4.27Å; V27-L177 HydrophobicContact CB-CD2 4.12Å; V27-L177 HydrophobicContact CG1-CD1 3.89Å; V27-L177 HydrophobicContact CG1-CD2 4.08Å
28D96.1Very high96.7Very high32 Ų3234.2 Ų34.217%0.17117%0.167CC..THydrogen-bonded Turntrans47.6-122.6-166.3-55.4-41.3000110.6H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.22Å; H2-D28 WeakPolarHBondContact CA-OD1 3.5Å; H2-D28 IonicContact CE1-OD2 3.76Å; H2-D28 IonicContact CG-OD2 3.5Å; H2-D28 IonicContact ND1-OD1 2.69Å; H2-D28 IonicContact ND1-OD2 3.51Å; H2-D28 PolarHBondContact ND1-OD2 2.81Å; S3-D28 PolarHBondContact N-OD1 2.88Å; S3-D28 PolarHBondContact O-N 2.79Å; S3-D28 PolarHBondContact OG-OD1 2.89Å; D28-T30 VanDerWaalsContact C-N 3.34Å
29D94.6Very high97.1Very high67 Ų6731.4 Ų31.436%0.35816%0.159SC..THydrogen-bonded Turntrans-9412.2-179.8-52.4-59.1000113.4V27 A209 F239V27-D29 PolarHBondContact O-N 2.87Å; D29-A209 HydrophobicContact CB-CB 4.13Å; D29-A209 VanDerWaalsContact CG-CB 3.46Å; D29-A209 VanDerWaalsContact OD2-CB 3.31Å; D29-A209 WeakPolarHBondContact OD2-CB 3.3Å; D29-A209 PolarHBondContact OD2-N 3.27Å; D29-F239 HydrophobicContact CB-CE2 3.82Å; D29-F239 HydrophobicContact CB-CZ 3.51Å
30T95.9Very high97.2Very high25 Ų2535.8 Ų35.815%0.15320%0.197CC..EExtended strand (participates in β ladder)trans-110.9114.1-174.1-53.40000112Y26 V27 D28 F32 L177 Y207Y26-T30 WeakPolarHBondContact CA-O 3.32Å; Y26-T30 VanDerWaalsContact CD1-C 3.46Å; V27-T30 PolarHBondContact N-O 2.88Å; V27-T30 WeakPolarHBondContact O-CB 3.27Å; V27-T30 PolarHBondContact O-N 3.38Å; D28-T30 VanDerWaalsContact C-N 3.34Å; T30-F32 PolarHBondContact O-N 3.19Å; T30-L177 HydrophobicContact CG2-CD2 4.1Å; T30-Y207 WeakPolarHBondContact OG1-CE2 3.49Å; T30-Y207 PolarHBondContact OG1-OH 3.39Å
31Q97.1Very high97.1Very high50 Ų5034.3 Ų34.323%0.23420%0.201CC..EExtended strand (participates in β ladder)trans-67.8129.9175.2-166.2179.5100110.4G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.08Å; G25-Q31 WeakPolarHBondContact O-CG 3.43Å; Y26-Q31 HydrophobicContact CD1-CB 3.98Å; Y26-Q31 VanDerWaalsContact CD1-N 3.28Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.49Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.49Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.19Å; Y26-Q31 HydrophobicContact CE2-CG 3.97Å; Y26-Q31 HydrophobicContact CG-CB 4.5Å; Q31-V33 PolarHBondContact NE2-O 3.19Å; Q31-V33 VanDerWaalsContact NE2-O 3.11Å; Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.34Å
32F97.9Very high97Very high0 Ų038.6 Ų38.60%022%0.22CC..EExtended strand (participates in β ladder)trans-120.3-22.8179.574.9-82.7000114.3M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y169M4-F32 HydrophobicContact CG-CE1 4.36Å; M4-F32 HydrophobicContact CG-CZ 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.19Å; Y6-F32 AromaticContact CE1-CZ 3.84Å; Y6-F32 HydrophobicContact CE1-CZ 3.84Å; Y6-F32 HydrophobicContact CE2-CZ 4.47Å; Y6-F32 AromaticContact CZ-CZ 3.65Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 2.73Å; V27-F32 HydrophobicContact CG2-CD1 4.01Å; V27-F32 HydrophobicContact CG2-CE1 4.03Å; T30-F32 PolarHBondContact O-N 3.19Å; F32-P46 CarbonylContact O-C 3.58Å; F32-R47 PolarHBondContact O-N 3.14Å; F32-A48 HydrophobicContact CB-CB 4.21Å; F32-W50 HydrophobicContact CB-CH2 3.12Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.88Å; F32-W50 HydrophobicContact CD2-CH2 3.88Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.18Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.46Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.36Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.17Å; F32-Y169 HydrophobicContact CE2-CD2 4.16Å; F32-Y169 AromaticContact CE2-CE2 3.68Å; F32-Y169 HydrophobicContact CE2-CE2 3.68Å; F32-Y169 HydrophobicContact CZ-CD2 4.27Å; F32-Y169 AromaticContact CZ-CE2 3.9Å; F32-Y169 HydrophobicContact CZ-CE2 3.9Å
33V98.4Very high96.9Very high0 Ų042.6 Ų42.60%023%0.233CC..EExtended strand (participates in β ladder)trans-139.4154.4176-72.10000112.8Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.98Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; G25-V33 PolarHBondContact N-O 2.98Å; G25-V33 VanDerWaalsContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 3.44Å; Q31-V33 PolarHBondContact NE2-O 3.19Å; Q31-V33 VanDerWaalsContact NE2-O 3.11Å; V33-M44 HydrophobicContact CB-CG 4.05Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.1Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.11Å; V33-E45 WeakPolarHBondContact CA-O 3.33Å; V33-I51 HydrophobicContact CG1-CG1 4.45Å; V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å
34R98.4Very high96.9Very high68 Ų6842.7 Ų42.726%0.25723%0.232SC..EExtended strand (participates in β ladder)trans-145.8142.8172.9-179.6173170.4104.16.1111.2A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.54Å; A23-R34 WeakPolarHBondContact O-CA 3.17Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.18Å; R34-D36 IonicContact NH2-OD2 3.45Å; R34-D36 PolarHBondContact NH2-OD2 2.69Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; R34-E45 PolarHBondContact N-O 3.17Å; R34-E45 PolarHBondContact O-N 2.88Å; R34-R47 HydrophobicContact CB-CG 3.88Å
35F98.6Very high96.9Very high5 Ų544.4 Ų44.42%0.02224%0.238CC..EExtended strand (participates in β ladder)trans-128143.2165.9178.7-85.5000109.9F21 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 3.85Å; F21-F35 HydrophobicContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å; A23-F35 HydrophobicContact CB-CB 4.41Å; A23-F35 PolarHBondContact N-O 3.03Å; A23-F35 PolarHBondContact O-N 2.87Å; F35-Q42 HydrophobicContact CE2-CB 4.43Å; F35-Q42 WeakPolarHBondContact CE2-O 3.45Å; F35-Q42 HydrophobicContact CZ-CB 4.4Å; F35-R43 WeakPolarHBondContact CD2-O 2.95Å; F35-M44 HydrophobicContact CB-CE 4.24Å; F35-M44 HydrophobicContact CB-SD 3.97Å; F35-V66 HydrophobicContact CB-CG1 4.15Å; F35-V66 HydrophobicContact CB-CG2 3.83Å; F35-V66 HydrophobicContact CD1-CG1 4.33Å; F35-V66 HydrophobicContact CD1-CG2 3.97Å; F35-V66 HydrophobicContact CD2-CG1 3.36Å; F35-V66 HydrophobicContact CD2-CG2 4.33Å; F35-V66 HydrophobicContact CE2-CG1 3.73Å; F35-V66 HydrophobicContact CG-CB 4.43Å; F35-V66 HydrophobicContact CG-CG1 3.69Å; F35-V66 HydrophobicContact CG-CG2 3.79Å; F35-V66 HydrophobicContact CZ-CG1 4.37Å; F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.12Å
36D98.1Very high96.9Very high21 Ų2146.5 Ų46.511%0.11225%0.252CS..EExtended strand (participates in β ladder)trans-138.8122.3173.4-162.3-32.5000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 2.63Å; R20-D36 IonicContact NE-OD1 3.17Å; R20-D36 PolarHBondContact NE-OD1 2.94Å; R20-D36 VanDerWaalsContact NE-OD1 3.16Å; R20-D36 IonicContact NE-OD2 3.91Å; R20-D36 IonicContact NH2-OD1 2.7Å; R20-D36 IonicContact NH2-OD2 3.7Å; R20-D36 PolarHBondContact NH2-OD2 3.06Å; R34-D36 IonicContact NH2-OD2 3.45Å; R34-D36 PolarHBondContact NH2-OD2 2.69Å; D36-D38 PolarHBondContact O-N 2.99Å; D36-D38 PolarHBondContact OD1-N 2.91Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å; D36-A39 HydrophobicContact CB-CB 4.17Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 2.82Å; D36-A39 VanDerWaalsContact O-N 3.13Å
37S96.6Very high96.8Very high18 Ų1847.9 Ų47.913%0.12626%0.256CS..THydrogen-bonded Turntrans-63.3-23.8-179.763.80000113.2F21 Q42F21-S37 PolarHBondContact N-OG 2.92Å; F21-S37 PolarHBondContact O-N 3.37Å; F21-S37 PolarHBondContact O-OG 3.29Å; S37-Q42 PolarHBondContact O-NE2 3.21Å
38D95.6Very high96.7Very high80 Ų8048.1 Ų48.143%0.42826%0.258SS..THydrogen-bonded Turntrans-87.8-9.2-179.7-682.7000112.3R13 R20 D36R13-D38 IonicContact CZ-OD1 3.63Å; R13-D38 IonicContact CZ-OD2 2.71Å; R13-D38 IonicContact NH1-OD1 3.85Å; R13-D38 IonicContact NH1-OD2 3.77Å; R13-D38 PolarHBondContact NH1-OD2 3.28Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 3.45Å; R13-D38 IonicContact NH2-OD2 3.71Å; R13-D38 PolarHBondContact NH2-OD2 2.83Å; R20-D38 WeakPolarHBondContact CD-OD2 3.4Å; R20-D38 IonicContact NE-OD2 3.81Å; R20-D38 PolarHBondContact NE-OD2 3.22Å; D36-D38 PolarHBondContact O-N 2.99Å; D36-D38 PolarHBondContact OD1-N 2.91Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å
39A95.8Very high96.7Very high30 Ų3051.5 Ų51.525%0.24828%0.282CS..SBendtrans-68.7144.9175.200000110.7D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.17Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 2.82Å; D36-A39 VanDerWaalsContact O-N 3.13Å; A39-S41 VanDerWaalsContact C-N 3.28Å; A39-S41 PolarHBondContact O-N 3.17Å; A39-Q42 WeakPolarHBondContact O-CG 3.36Å; A39-Q42 PolarHBondContact O-N 3.44Å
40A94.8Very high96.7Very high115 Ų11549 Ų4995%0.9527%0.268SS*.SBendtrans-63.6-33.2-179.800000113.2
41S92.6Very high96.8Very high57 Ų5747.9 Ų47.940%0.39926%0.26SS..SBendtrans-69.9-37.6177.858.20000111.8A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.28Å; A39-S41 PolarHBondContact O-N 3.17Å; S41-R43 WeakPolarHBondContact O-CG 3.03Å; S41-R43 PolarHBondContact O-N 2.94Å; S41-E45 PolarHBondContact OG-OE1 3.18Å
42Q95.2Very high96.8Very high91 Ų9151.3 Ų51.343%0.42528%0.276SS..  trans41.349.4-166.2-57.8-173.8-18.400111.3F35 S37 A39 K67F35-Q42 HydrophobicContact CE2-CB 4.43Å; F35-Q42 WeakPolarHBondContact CE2-O 3.45Å; F35-Q42 HydrophobicContact CZ-CB 4.4Å; S37-Q42 PolarHBondContact O-NE2 3.21Å; A39-Q42 WeakPolarHBondContact O-CG 3.36Å; A39-Q42 PolarHBondContact O-N 3.44Å; Q42-K67 WeakPolarHBondContact O-CE 3.5Å; Q42-K67 PolarHBondContact O-NZ 3.18Å
43R97.5Very high96.6Very high127 Ų12757.1 Ų57.148%0.47930%0.304SS..SBendtrans-120.1158.5175.1-63.7-169.6103.8123-4110.4F35 S41 E45 D60 T63F35-R43 WeakPolarHBondContact CD2-O 2.95Å; S41-R43 WeakPolarHBondContact O-CG 3.03Å; S41-R43 PolarHBondContact O-N 2.94Å; R43-E45 PolarHBondContact O-N 2.97Å; R43-D60 IonicContact CZ-OD1 3.95Å; R43-D60 IonicContact NH2-OD1 2.78Å; R43-D60 PolarHBondContact NH2-OD1 3.34Å; R43-T63 HydrophobicContact CB-CG2 4.39Å; R43-T63 HydrophobicContact CG-CG2 4.36Å
44M98.2Very high96.5Very high14 Ų1457.7 Ų57.77%0.06931%0.306CS..  trans-67.4128.5164.8-170.464.179.800108.1V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.05Å; V33-M44 HydrophobicContact CB-SD 3.7Å; V33-M44 HydrophobicContact CG1-CG 4.1Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.11Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; F35-M44 HydrophobicContact CB-CE 4.24Å; F35-M44 HydrophobicContact CB-SD 3.97Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.26Å; M44-W59 HydrophobicContact CG-CZ3 4.05Å; M44-E62 HydrophobicContact CB-CB 4.26Å; M44-E62 HydrophobicContact CG-CB 4.22Å; M44-T63 PolarHBondContact N-OG1 2.89Å; M44-V66 HydrophobicContact CE-CB 3.81Å; M44-V66 HydrophobicContact CE-CG1 3.98Å; M44-V66 HydrophobicContact CE-CG2 3.97Å
45E98Very high96.4Very high61 Ų6156 Ų5629%0.28531%0.31SS..EExtended strand (participates in β ladder)trans-118.1141.1-175.7-62.6177.5174.300111V33 R34 S41 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.33Å; R34-E45 PolarHBondContact N-O 3.17Å; R34-E45 PolarHBondContact O-N 2.88Å; S41-E45 PolarHBondContact OG-OE1 3.18Å; R43-E45 PolarHBondContact O-N 2.97Å; E45-R47 IonicContact OE2-CZ 2.7Å; E45-R47 IonicContact OE2-NH1 3.15Å; E45-R47 PolarHBondContact OE2-NH1 2.03Å; E45-R47 VanDerWaalsContact OE2-NH1 3.11Å; E45-R47 IonicContact OE2-NH2 3.33Å; E45-R47 PolarHBondContact OE2-NH2 3.42Å
46P98Very high96.4Very high44 Ų4460.6 Ų60.629%0.28634%0.34SS..EExtended strand (participates in β ladder)trans-66.8148175.328.1-34.2000111.2F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.58Å; P46-I51 HydrophobicContact CB-CG2 3.67Å; P46-E52 HydrophobicContact CB-CG 3.72Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P46-W59 HydrophobicContact CB-CH2 3.6Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.2Å; P46-W59 HydrophobicContact CG-CZ2 4.33Å
47R97.2Very high96.3Very high101 Ų10167.5 Ų67.538%0.38137%0.372SS..  trans-130.31.3173.8-65-63.6-178.5-93.62.5113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.49Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; F32-R47 PolarHBondContact O-N 3.14Å; R34-R47 HydrophobicContact CB-CG 3.88Å; E45-R47 IonicContact OE2-CZ 2.7Å; E45-R47 IonicContact OE2-NH1 3.15Å; E45-R47 PolarHBondContact OE2-NH1 2.03Å; E45-R47 VanDerWaalsContact OE2-NH1 3.11Å; E45-R47 IonicContact OE2-NH2 3.33Å; E45-R47 PolarHBondContact OE2-NH2 3.42Å
48A95.9Very high96.4Very high5 Ų567.7 Ų67.74%0.04137%0.37CS..SBendtrans-139.4143.9173.500000110.8F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.21Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.15Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 3.95Å; A48-W50 PolarHBondContact O-N 3.3Å; A48-I51 WeakPolarHBondContact O-CG2 3.49Å; A48-I51 PolarHBondContact O-N 2.95Å
49P95.9Very high96.5Very high102 Ų10265.7 Ų65.766%0.66236%0.356SS*.G310 helixtrans-58.7-36.7-177-26.534.8000113.9I51 E52P49-I51 PolarHBondContact O-N 3.32Å; P49-E52 WeakPolarHBondContact O-CB 3.36Å; P49-E52 PolarHBondContact O-N 2.93Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W95.8Very high96.6Very high16 Ų1668.1 Ų68.16%0.06137%0.366CS..G310 helixtrans-70.5-14-176.453.4-105.3000114.4V27 F32 A48 Q53 Y169 N172 L177V27-W50 HydrophobicContact CB-CH2 4.42Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; F32-W50 HydrophobicContact CB-CH2 3.12Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.88Å; F32-W50 HydrophobicContact CD2-CH2 3.88Å; F32-W50 HydrophobicContact CD2-CZ3 4.13Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.18Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.15Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 3.95Å; A48-W50 PolarHBondContact O-N 3.3Å; W50-Q53 WeakPolarHBondContact O-CG 3.48Å; W50-Q53 PolarHBondContact O-NE2 2.81Å; W50-Y169 HydrophobicContact CH2-CG 4.38Å; W50-Y169 HydrophobicContact CZ3-CD1 4.04Å; W50-Y169 HydrophobicContact CZ3-CD2 4.37Å; W50-Y169 AromaticContact CZ3-CG 3.76Å; W50-Y169 HydrophobicContact CZ3-CG 3.76Å; W50-N172 WeakPolarHBondContact CB-O 3.46Å; W50-L177 HydrophobicContact CD2-CD1 4.4Å; W50-L177 HydrophobicContact CH2-CD1 4.24Å; W50-L177 HydrophobicContact CZ2-CD1 3.81Å; W50-L177 HydrophobicContact CZ2-CD2 4.02Å; W50-L177 HydrophobicContact CZ2-CG 4.3Å
51I97.6Very high96.7Very high0 Ų067.9 Ų67.90%035%0.345CS..G310 helixtrans-90.9-18.9172.7-161.672.2000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y169F32-I51 HydrophobicContact CD2-CB 4.46Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.36Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.17Å; V33-I51 HydrophobicContact CG1-CG1 4.45Å; P46-I51 HydrophobicContact CB-CG2 3.67Å; A48-I51 WeakPolarHBondContact O-CG2 3.49Å; A48-I51 PolarHBondContact O-N 2.95Å; P49-I51 PolarHBondContact O-N 3.32Å; I51-Q53 PolarHBondContact O-N 2.8Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.08Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.5Å; I51-E54 WeakPolarHBondContact O-CG 3.35Å; I51-E54 PolarHBondContact O-N 2.99Å; I51-Y58 HydrophobicContact CD1-CE1 4.21Å; I51-Y58 HydrophobicContact CG1-CE1 4.19Å; I51-W59 HydrophobicContact CG1-CH2 3.87Å; I51-W59 HydrophobicContact CG1-CZ2 4.13Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; I51-Y169 HydrophobicContact CD1-CD1 3.79Å; I51-Y169 HydrophobicContact CD1-CE1 3.43Å; I51-Y169 VanDerWaalsContact CD1-CE1 3.43Å
52E96.3Very high96.9Very high123 Ų12366.2 Ų66.258%0.57533%0.331SS*.THydrogen-bonded Turntrans-65.1-21.6-177.6-65.2-179.5-173.500113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.72Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P49-E52 WeakPolarHBondContact O-CB 3.36Å; P49-E52 PolarHBondContact O-N 2.93Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 2.84Å
53Q94.7Very high97.1Very high122 Ų12262.3 Ų62.357%0.5731%0.313SS*.THydrogen-bonded Turntrans-71.7-11.1174.969.5-173.1-26.900114W50 I51 N172W50-Q53 WeakPolarHBondContact O-CG 3.48Å; W50-Q53 PolarHBondContact O-NE2 2.81Å; I51-Q53 PolarHBondContact O-N 2.8Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N172 PolarHBondContact NE2-ND2 3.15Å
54E96.4Very high97.1Very high12 Ų1258.2 Ų58.26%0.05631%0.31CS..SBendtrans-63.1139.1174.8-70.1-62.515600111.4I51 E52 Y58 W59 R168 N172I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.08Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.5Å; I51-E54 WeakPolarHBondContact O-CG 3.35Å; I51-E54 PolarHBondContact O-N 2.99Å; E52-E54 PolarHBondContact O-N 2.84Å; E54-Y58 HydrophobicContact CB-CD1 3.41Å; E54-Y58 VanDerWaalsContact CB-CD1 3.41Å; E54-Y58 HydrophobicContact CB-CE1 4.03Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 3.74Å; E54-Y58 HydrophobicContact CG-CD2 4.4Å; E54-Y58 HydrophobicContact CG-CE1 3.94Å; E54-Y58 HydrophobicContact CG-CG 3.97Å; E54-W59 HydrophobicContact CB-CZ2 4.35Å; E54-W59 PolarHBondContact O-NE1 2.82Å; E54-W59 VanDerWaalsContact O-NE1 3.08Å; E54-R168 VanDerWaalsContact CD-CZ 3.44Å; E54-R168 IonicContact OE1-CZ 2.71Å; E54-R168 IonicContact OE1-NE 3.32Å; E54-R168 PolarHBondContact OE1-NE 3.45Å; E54-R168 IonicContact OE1-NH1 3.61Å; E54-R168 PolarHBondContact OE1-NH1 2.92Å; E54-R168 IonicContact OE1-NH2 3Å; E54-R168 PolarHBondContact OE1-NH2 3.3Å; E54-R168 IonicContact OE2-CZ 2.69Å; E54-R168 IonicContact OE2-NH1 3.16Å; E54-R168 PolarHBondContact OE2-NH1 3.43Å; E54-R168 VanDerWaalsContact OE2-NH1 3.15Å; E54-R168 IonicContact OE2-NH2 2.79Å; E54-R168 PolarHBondContact OE2-NH2 3.11Å; E54-N172 PolarHBondContact OE1-ND2 3.26Å
55G96.3Very high97Very high33 Ų3362 Ų6234%0.3433%0.326SS..  trans-71.1167.6-177.400000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 2.91Å; G55-Y58 WeakPolarHBondContact O-CB 3.34Å; G55-Y58 PolarHBondContact O-N 2.72Å; G55-Y58 VanDerWaalsContact O-N 3.13Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.22Å
56P97Very high97Very high101 Ų10159.6 Ų59.666%0.65632%0.316SS*.Hα-helixtrans-58.5-33.2-179.723.7-33.9000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.33Å; P56-Y58 PolarHBondContact O-N 2.69Å; P56-W59 PolarHBondContact O-N 2.97Å; P56-D60 WeakPolarHBondContact O-CB 3.27Å; P56-D60 PolarHBondContact O-N 2.88Å
57E97.6Very high96.9Very high166 Ų16661.2 Ų61.278%0.77632%0.318SS*.Hα-helixtrans-60-41.7177.5-64.9-179.1176.400112.2G55 D60 E61G55-E57 PolarHBondContact O-N 2.91Å; E57-D60 PolarHBondContact O-N 2.8Å; E57-E61 VanDerWaalsContact O-CB 3.31Å; E57-E61 WeakPolarHBondContact O-CB 3.44Å; E57-E61 PolarHBondContact O-N 3.36Å
58Y97.1Very high96.9Very high21 Ų2158.9 Ų58.98%0.08232%0.32CS..Hα-helixtrans-60.9-48.9175.5170.6-94.7000111I51 E54 G55 P56 D60 E61 E62 Y169I51-Y58 HydrophobicContact CD1-CE1 4.21Å; I51-Y58 HydrophobicContact CG1-CE1 4.19Å; E54-Y58 HydrophobicContact CB-CD1 3.41Å; E54-Y58 VanDerWaalsContact CB-CD1 3.41Å; E54-Y58 HydrophobicContact CB-CE1 4.03Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 3.74Å; E54-Y58 HydrophobicContact CG-CD2 4.4Å; E54-Y58 HydrophobicContact CG-CE1 3.94Å; E54-Y58 HydrophobicContact CG-CG 3.97Å; G55-Y58 WeakPolarHBondContact O-CB 3.34Å; G55-Y58 PolarHBondContact O-N 2.72Å; G55-Y58 VanDerWaalsContact O-N 3.13Å; P56-Y58 VanDerWaalsContact C-N 3.33Å; P56-Y58 PolarHBondContact O-N 2.69Å; Y58-D60 VanDerWaalsContact C-N 3.32Å; Y58-D60 PolarHBondContact O-N 3.19Å; Y58-E61 PolarHBondContact O-N 3Å; Y58-E62 HydrophobicContact CD1-CG 4.4Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.66Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CB 3.23Å; Y58-E62 WeakPolarHBondContact O-CG 3.24Å; Y58-E62 PolarHBondContact O-N 3.29Å; Y58-Y169 WeakPolarHBondContact CE2-OH 3.36Å; Y58-Y169 PolarHBondContact OH-OH 2.89Å
59W98.1Very high96.9Very high38 Ų3861 Ų6114%0.14433%0.329CS..Hα-helixtrans-65.4-36.1-178.6-66111.7000112.8V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.26Å; M44-W59 HydrophobicContact CG-CZ3 4.05Å; P46-W59 HydrophobicContact CB-CH2 3.6Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.2Å; P46-W59 HydrophobicContact CG-CZ2 4.33Å; I51-W59 HydrophobicContact CG1-CH2 3.87Å; I51-W59 HydrophobicContact CG1-CZ2 4.13Å; I51-W59 HydrophobicContact CG2-CH2 4.03Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; E54-W59 HydrophobicContact CB-CZ2 4.35Å; E54-W59 PolarHBondContact O-NE1 2.82Å; E54-W59 VanDerWaalsContact O-NE1 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.22Å; P56-W59 PolarHBondContact O-N 2.97Å; W59-T63 WeakPolarHBondContact O-CB 3.17Å; W59-T63 PolarHBondContact O-N 3.21Å; W59-T63 PolarHBondContact O-OG1 2.7Å
60D98Very high96.9Very high82 Ų8257.3 Ų57.344%0.43931%0.306SS..Hα-helixtrans-69.7-42.6176-75.4-14.2000111.7R43 P56 E57 Y58 T63 G64R43-D60 IonicContact CZ-OD1 3.95Å; R43-D60 IonicContact NH2-OD1 2.78Å; R43-D60 PolarHBondContact NH2-OD1 3.34Å; P56-D60 WeakPolarHBondContact O-CB 3.27Å; P56-D60 PolarHBondContact O-N 2.88Å; E57-D60 PolarHBondContact O-N 2.8Å; Y58-D60 VanDerWaalsContact C-N 3.32Å; Y58-D60 PolarHBondContact O-N 3.19Å; D60-T63 PolarHBondContact O-N 3.22Å; D60-G64 PolarHBondContact O-N 2.86Å
61E97.4Very high96.8Very high110 Ų11062.2 Ų62.251%0.51433%0.33SS..Hα-helixtrans-62.7-51175.9-172.6-176.1164.200111.5E57 Y58 T63 G64 K65E57-E61 VanDerWaalsContact O-CB 3.31Å; E57-E61 WeakPolarHBondContact O-CB 3.44Å; E57-E61 PolarHBondContact O-N 3.36Å; Y58-E61 PolarHBondContact O-N 3Å; E61-T63 VanDerWaalsContact C-N 3.32Å; E61-T63 PolarHBondContact O-N 3.5Å; E61-G64 WeakPolarHBondContact O-CA 3.32Å; E61-G64 PolarHBondContact O-N 3.13Å; E61-G64 VanDerWaalsContact O-N 3.09Å; E61-K65 HydrophobicContact CG-CD 4.42Å; E61-K65 WeakPolarHBondContact O-CG 3.41Å; E61-K65 PolarHBondContact O-N 3.1Å; E61-K65 WeakPolarHBondContact OE1-CE 3.42Å; E61-K65 IonicContact OE1-NZ 3.67Å; E61-K65 PolarHBondContact OE1-NZ 2.91Å
62E97.5Very high96.6Very high22 Ų2265.3 Ų65.310%0.10335%0.349CS..Hα-helixtrans-64.7-37179.6-68.6-56.1114.900111.8M44 Y58 G64 K65 V66M44-E62 HydrophobicContact CB-CB 4.26Å; M44-E62 HydrophobicContact CG-CB 4.22Å; Y58-E62 HydrophobicContact CD1-CG 4.4Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.66Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CB 3.23Å; Y58-E62 WeakPolarHBondContact O-CG 3.24Å; Y58-E62 PolarHBondContact O-N 3.29Å; E62-G64 VanDerWaalsContact C-N 3.34Å; E62-K65 PolarHBondContact O-N 2.69Å; E62-K65 WeakPolarHBondContact OE1-CD 3.5Å; E62-K65 IonicContact OE1-NZ 3.19Å; E62-K65 PolarHBondContact OE1-NZ 3.29Å; E62-V66 WeakPolarHBondContact O-CB 3.17Å; E62-V66 VanDerWaalsContact O-CG1 3.32Å; E62-V66 WeakPolarHBondContact O-CG1 3.37Å; E62-V66 PolarHBondContact O-N 2.93Å
63T98.3Very high96.4Very high9 Ų959.5 Ų59.56%0.05532%0.322CS..Hα-helixtrans-64.1-39.6172.2-63.20000111.6R43 M44 W59 D60 E61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.39Å; R43-T63 HydrophobicContact CG-CG2 4.36Å; M44-T63 PolarHBondContact N-OG1 2.89Å; W59-T63 WeakPolarHBondContact O-CB 3.17Å; W59-T63 PolarHBondContact O-N 3.21Å; W59-T63 PolarHBondContact O-OG1 2.7Å; D60-T63 PolarHBondContact O-N 3.22Å; E61-T63 VanDerWaalsContact C-N 3.32Å; E61-T63 PolarHBondContact O-N 3.5Å; T63-V66 WeakPolarHBondContact O-CG1 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.1Å; T63-K67 WeakPolarHBondContact O-CB 3.44Å; T63-K67 VanDerWaalsContact O-CG 3.28Å; T63-K67 WeakPolarHBondContact O-CG 3.39Å; T63-K67 PolarHBondContact O-N 3.37Å; T63-K67 VanDerWaalsContact O-N 3.13Å
64G98Very high96.2Very high41 Ų4157.4 Ų57.442%0.42331%0.309SS..Hα-helixtrans-63-50.2175.800000112.1D60 E61 E62 K67 A68D60-G64 PolarHBondContact O-N 2.86Å; E61-G64 WeakPolarHBondContact O-CA 3.32Å; E61-G64 PolarHBondContact O-N 3.13Å; E61-G64 VanDerWaalsContact O-N 3.09Å; E62-G64 VanDerWaalsContact C-N 3.34Å; G64-K67 PolarHBondContact O-N 3.31Å; G64-A68 PolarHBondContact O-N 2.91Å
65K96.2Very high95.9Very high93 Ų9362.7 Ų62.740%0.40433%0.333SS..Hα-helixtrans-58.2-49.7178.2-71.2173.1-174158.50111.8E61 E62 K67 A68 Q69E61-K65 HydrophobicContact CG-CD 4.42Å; E61-K65 WeakPolarHBondContact O-CG 3.41Å; E61-K65 PolarHBondContact O-N 3.1Å; E61-K65 WeakPolarHBondContact OE1-CE 3.42Å; E61-K65 IonicContact OE1-NZ 3.67Å; E61-K65 PolarHBondContact OE1-NZ 2.91Å; E62-K65 PolarHBondContact O-N 2.69Å; E62-K65 WeakPolarHBondContact OE1-CD 3.5Å; E62-K65 IonicContact OE1-NZ 3.19Å; E62-K65 PolarHBondContact OE1-NZ 3.29Å; K65-K67 VanDerWaalsContact C-N 3.32Å; K65-K67 PolarHBondContact O-N 2.71Å; K65-A68 PolarHBondContact O-N 3.21Å; K65-Q69 PolarHBondContact O-N 2.88Å
66V97.1Very high95.5Very high11 Ų1164 Ų647%0.06733%0.333CS..Hα-helixtrans-67.6-32.6-177.275.60000112.4F21 A23 F35 M44 E62 T63 Q69 S70F21-V66 HydrophobicContact CD1-CG2 4.48Å; F21-V66 HydrophobicContact CE1-CG2 3.52Å; F21-V66 HydrophobicContact CZ-CG2 4.16Å; A23-V66 HydrophobicContact CB-CG2 3.75Å; F35-V66 HydrophobicContact CB-CG1 4.15Å; F35-V66 HydrophobicContact CB-CG2 3.83Å; F35-V66 HydrophobicContact CD1-CG1 4.33Å; F35-V66 HydrophobicContact CD1-CG2 3.97Å; F35-V66 HydrophobicContact CD2-CG1 3.36Å; F35-V66 HydrophobicContact CD2-CG2 4.33Å; F35-V66 HydrophobicContact CE2-CG1 3.73Å; F35-V66 HydrophobicContact CG-CB 4.43Å; F35-V66 HydrophobicContact CG-CG1 3.69Å; F35-V66 HydrophobicContact CG-CG2 3.79Å; F35-V66 HydrophobicContact CZ-CG1 4.37Å; M44-V66 HydrophobicContact CE-CB 3.81Å; M44-V66 HydrophobicContact CE-CG1 3.98Å; M44-V66 HydrophobicContact CE-CG2 3.97Å; E62-V66 WeakPolarHBondContact O-CB 3.17Å; E62-V66 VanDerWaalsContact O-CG1 3.32Å; E62-V66 WeakPolarHBondContact O-CG1 3.37Å; E62-V66 PolarHBondContact O-N 2.93Å; T63-V66 WeakPolarHBondContact O-CG1 3.29Å; V66-Q69 PolarHBondContact O-N 3.25Å; V66-S70 WeakPolarHBondContact O-CB 3.46Å; V66-S70 PolarHBondContact O-N 2.89Å
67K97.3Very high95Very high78 Ų7859.3 Ų59.334%0.33930%0.302SS..Hα-helixtrans-68.2-41.2172.7-78-179.3177.4176.60112.3F35 Q42 T63 G64 K65 Q69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.19Å; F35-K67 HydrophobicContact CZ-CG 4.12Å; Q42-K67 WeakPolarHBondContact O-CE 3.5Å; Q42-K67 PolarHBondContact O-NZ 3.18Å; T63-K67 HydrophobicContact CG2-CD 4.1Å; T63-K67 WeakPolarHBondContact O-CB 3.44Å; T63-K67 VanDerWaalsContact O-CG 3.28Å; T63-K67 WeakPolarHBondContact O-CG 3.39Å; T63-K67 PolarHBondContact O-N 3.37Å; T63-K67 VanDerWaalsContact O-N 3.13Å; G64-K67 PolarHBondContact O-N 3.31Å; K65-K67 VanDerWaalsContact C-N 3.32Å; K65-K67 PolarHBondContact O-N 2.71Å; K67-Q69 VanDerWaalsContact C-N 3.32Å; K67-S70 PolarHBondContact O-N 3.3Å; K67-Q71 WeakPolarHBondContact O-CG 3.22Å; K67-Q71 PolarHBondContact O-N 2.99Å
68A96.6Very high94.3Very high51 Ų5156.7 Ų56.742%0.42129%0.285SS..Hα-helixtrans-62.4-41.2174.300000111.5G64 K65 Q71 T72G64-A68 PolarHBondContact O-N 2.91Å; K65-A68 PolarHBondContact O-N 3.21Å; A68-Q71 PolarHBondContact O-N 2.75Å; A68-T72 PolarHBondContact O-N 3.2Å; A68-T72 PolarHBondContact O-OG1 2.94Å
69Q95.3Very high93.5Very high49 Ų4959 Ų5923%0.22930%0.298CS..Hα-helixtrans-61.9-45.6173.7-171.458.649.700111.6F21 K65 V66 K67 Q71 T72 D73 M95F21-Q69 HydrophobicContact CE2-CG 4.1Å; F21-Q69 HydrophobicContact CZ-CB 4.26Å; F21-Q69 HydrophobicContact CZ-CG 4.03Å; K65-Q69 PolarHBondContact O-N 2.88Å; V66-Q69 PolarHBondContact O-N 3.25Å; K67-Q69 VanDerWaalsContact C-N 3.32Å; Q69-Q71 VanDerWaalsContact C-N 3.29Å; Q69-Q71 PolarHBondContact O-N 2.88Å; Q69-T72 WeakPolarHBondContact O-CB 3.4Å; Q69-T72 PolarHBondContact O-N 2.88Å; Q69-T72 VanDerWaalsContact O-N 3.12Å; Q69-D73 PolarHBondContact NE2-OD1 3.18Å; Q69-D73 PolarHBondContact O-N 2.98Å; Q69-M95 VanDerWaalsContact CD-CE 3.45Å; Q69-M95 HydrophobicContact CG-CE 4.32Å
70S95.6Very high92.5Very high25 Ų2558.6 Ų58.618%0.17530%0.302CS..Hα-helixtrans-58-40.3177.4178.50000112.9F21 V66 K67 R74F21-S70 VanDerWaalsContact CB-OG 3.28Å; F21-S70 WeakPolarHBondContact CB-OG 3.11Å; F21-S70 VanDerWaalsContact CD2-CA 3.45Å; F21-S70 WeakPolarHBondContact CG-OG 3.28Å; V66-S70 WeakPolarHBondContact O-CB 3.46Å; V66-S70 PolarHBondContact O-N 2.89Å; K67-S70 PolarHBondContact O-N 3.3Å; S70-R74 WeakPolarHBondContact O-CB 3.23Å; S70-R74 PolarHBondContact O-N 3.28Å
71Q94.4Very high91.4Very high119 Ų11956.2 Ų56.256%0.55629%0.29SS*.Hα-helixtrans-66.5-41.5175.3-70.6179.5-3.200112.3K67 A68 Q69 R74 E75K67-Q71 WeakPolarHBondContact O-CG 3.22Å; K67-Q71 PolarHBondContact O-N 2.99Å; A68-Q71 PolarHBondContact O-N 2.75Å; Q69-Q71 VanDerWaalsContact C-N 3.29Å; Q69-Q71 PolarHBondContact O-N 2.88Å; Q71-R74 WeakPolarHBondContact O-CB 3.32Å; Q71-R74 PolarHBondContact O-N 3.16Å; Q71-E75 PolarHBondContact O-N 3.19Å; Q71-E75 VanDerWaalsContact O-N 3.08Å
72T93.1Very high90.2Very high66 Ų6661.4 Ų61.441%0.40531%0.305SS..Hα-helixtrans-62.5-47.8177.2-58.70000111.1A68 Q69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.2Å; A68-T72 PolarHBondContact O-OG1 2.94Å; Q69-T72 WeakPolarHBondContact O-CB 3.4Å; Q69-T72 PolarHBondContact O-N 2.88Å; Q69-T72 VanDerWaalsContact O-N 3.12Å; T72-R74 VanDerWaalsContact C-N 3.31Å; T72-R74 PolarHBondContact O-N 3.26Å; T72-E75 PolarHBondContact O-N 2.87Å; T72-N76 VanDerWaalsContact O-CG 3.31Å; T72-N76 PolarHBondContact O-N 3.49Å; T72-N76 PolarHBondContact O-ND2 2.84Å
73D92.5Very high88.6Confident0 Ų067.9 Ų67.90%033%0.329CS..Hα-helixtrans-62.8-38.8177.9-8116.6000112.2S10 F21 Q69 E75 N76 L77 L93S10-D73 WeakPolarHBondContact OG-CB 3.13Å; S10-D73 PolarHBondContact OG-OD2 3.48Å; F21-D73 HydrophobicContact CD2-CB 4.35Å; F21-D73 HydrophobicContact CE2-CB 4.39Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.44Å; Q69-D73 PolarHBondContact NE2-OD1 3.18Å; Q69-D73 PolarHBondContact O-N 2.98Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 3.41Å; D73-N76 PolarHBondContact O-N 3.26Å; D73-L77 WeakPolarHBondContact O-CB 3.4Å; D73-L77 WeakPolarHBondContact O-CG 3.44Å; D73-L77 PolarHBondContact O-N 2.69Å; D73-L93 HydrophobicContact CB-CD2 4.05Å
74R90.8Very high86.5Confident79 Ų7975.6 Ų75.630%0.29837%0.37SS..Hα-helixtrans-59.5-44.6174.1177.3-178.772.9161.6-4.7111.5E18 P19 S70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 3.3Å; E18-R74 IonicContact OE1-NH1 3.6Å; E18-R74 PolarHBondContact OE1-NH1 3.32Å; E18-R74 VanDerWaalsContact OE2-CD 3.24Å; E18-R74 WeakPolarHBondContact OE2-CD 3.41Å; E18-R74 IonicContact OE2-NH1 3.64Å; P19-R74 HydrophobicContact CG-CG 4.08Å; S70-R74 WeakPolarHBondContact O-CB 3.23Å; S70-R74 PolarHBondContact O-N 3.28Å; Q71-R74 WeakPolarHBondContact O-CB 3.32Å; Q71-R74 PolarHBondContact O-N 3.16Å; T72-R74 VanDerWaalsContact C-N 3.31Å; T72-R74 PolarHBondContact O-N 3.26Å; R74-R78 WeakPolarHBondContact O-CG 3.48Å; R74-R78 PolarHBondContact O-N 2.99Å; R74-R78 VanDerWaalsContact O-N 3.1Å
75E89.2Confident84.8Confident122 Ų12276.8 Ų76.857%0.5737%0.365SS*.Hα-helixtrans-66.8-43177.1-174.2168-177.900111.6Q71 T72 D73 L77 R78 I79Q71-E75 PolarHBondContact O-N 3.19Å; Q71-E75 VanDerWaalsContact O-N 3.08Å; T72-E75 PolarHBondContact O-N 2.87Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 3.41Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.97Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 2.9Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-I79 HydrophobicContact CG-CD1 4.04Å; E75-I79 WeakPolarHBondContact O-CG1 3.19Å; E75-I79 PolarHBondContact O-N 2.9Å
76N87.9Confident83.2Confident62 Ų6276.4 Ų76.433%0.33237%0.374SS..Hα-helixtrans-58.9-43.6176.1-72.2-26.6000112.1T72 D73 R78 I79 A80 L93T72-N76 VanDerWaalsContact O-CG 3.31Å; T72-N76 PolarHBondContact O-N 3.49Å; T72-N76 PolarHBondContact O-ND2 2.84Å; D73-N76 PolarHBondContact O-N 3.26Å; N76-R78 PolarHBondContact O-N 2.79Å; N76-I79 PolarHBondContact O-N 3.48Å; N76-A80 WeakPolarHBondContact O-CB 3.44Å; N76-A80 PolarHBondContact O-N 3.22Å; N76-L93 HydrophobicContact CB-CD2 3.91Å
77L87.8Confident81.5Confident2 Ų284 Ų841%0.0141%0.408CS..Hα-helixtrans-62-41.7174.3-77.2173.5000112.1P19 D73 E75 I79 A80 L81 H91 L93 Y116P19-L77 HydrophobicContact CB-CD1 3.98Å; P19-L77 HydrophobicContact CG-CD1 4.19Å; D73-L77 WeakPolarHBondContact O-CB 3.4Å; D73-L77 WeakPolarHBondContact O-CG 3.44Å; D73-L77 PolarHBondContact O-N 2.69Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.97Å; L77-I79 VanDerWaalsContact C-N 3.33Å; L77-I79 PolarHBondContact O-N 3Å; L77-A80 PolarHBondContact O-N 3.17Å; L77-L81 WeakPolarHBondContact O-CB 3.43Å; L77-L81 VanDerWaalsContact O-CG 3.3Å; L77-L81 WeakPolarHBondContact O-CG 3.29Å; L77-L81 PolarHBondContact O-N 2.82Å; L77-H91 HydrophobicContact CD2-CB 4.27Å; L77-L93 HydrophobicContact CD2-CB 3.79Å; L77-L93 HydrophobicContact CG-CB 4.08Å; L77-Y116 HydrophobicContact CD2-CE2 3.94Å
78R82.9Confident80Confident111 Ų11184.4 Ų84.442%0.41943%0.427SS..Hα-helixtrans-63.6-38.4175.7-73173.4-176.2176.20.7112.1E18 R74 E75 N76 R82E18-R78 VanDerWaalsContact CD-NH2 3.29Å; E18-R78 IonicContact OE1-NH2 2.9Å; E18-R78 PolarHBondContact OE1-NH2 2.94Å; E18-R78 IonicContact OE2-CZ 3.88Å; E18-R78 IonicContact OE2-NH2 3.72Å; E18-R78 PolarHBondContact OE2-NH2 2.82Å; R74-R78 WeakPolarHBondContact O-CG 3.48Å; R74-R78 PolarHBondContact O-N 2.99Å; R74-R78 VanDerWaalsContact O-N 3.1Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 2.9Å; E75-R78 VanDerWaalsContact O-N 3.11Å; N76-R78 PolarHBondContact O-N 2.79Å; R78-R82 WeakPolarHBondContact O-CG 3.39Å; R78-R82 PolarHBondContact O-N 2.82Å
79I80.2Confident79.1Confident69 Ų6983 Ų8335%0.35442%0.417SS..Hα-helixtrans-67-48.8176.1-68.4169.1000109.8E75 N76 L77 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.04Å; E75-I79 WeakPolarHBondContact O-CG1 3.19Å; E75-I79 PolarHBondContact O-N 2.9Å; N76-I79 PolarHBondContact O-N 3.48Å; L77-I79 VanDerWaalsContact C-N 3.33Å; L77-I79 PolarHBondContact O-N 3Å; I79-L81 VanDerWaalsContact C-N 3.32Å; I79-L81 PolarHBondContact O-N 2.7Å; I79-R82 WeakPolarHBondContact O-CB 3.37Å; I79-R82 PolarHBondContact O-N 3.15Å; I79-R82 VanDerWaalsContact O-N 3.08Å; I79-Y83 HydrophobicContact CG2-CD2 3.96Å; I79-Y83 HydrophobicContact CG2-CE2 3.77Å; I79-Y83 VanDerWaalsContact O-CD2 3.31Å; I79-Y83 WeakPolarHBondContact O-CD2 3.22Å
80A77Confident78.7Confident29 Ų2984.2 Ų84.224%0.2443%0.431CS..Hα-helixtrans-57.6-43.6-179.700000112.3N76 L77 R82 Y83 Y116N76-A80 WeakPolarHBondContact O-CB 3.44Å; N76-A80 PolarHBondContact O-N 3.22Å; L77-A80 PolarHBondContact O-N 3.17Å; A80-R82 VanDerWaalsContact C-N 3.27Å; A80-R82 PolarHBondContact O-N 3.16Å; A80-Y83 PolarHBondContact O-N 3.44Å; A80-Y83 VanDerWaalsContact O-N 3.09Å; A80-Y116 HydrophobicContact CB-CE1 4.41Å; A80-Y116 HydrophobicContact CB-CE2 4Å; A80-Y116 WeakPolarHBondContact CB-OH 3.47Å
81L74.1Confident78.5Confident33 Ų3383.8 Ų83.817%0.17343%0.426CS..Hα-helixtrans-55.7-37.9175.3-80.9168.9000113.2L77 I79 Y83 H91L77-L81 WeakPolarHBondContact O-CB 3.43Å; L77-L81 VanDerWaalsContact O-CG 3.3Å; L77-L81 WeakPolarHBondContact O-CG 3.29Å; L77-L81 PolarHBondContact O-N 2.82Å; I79-L81 VanDerWaalsContact C-N 3.32Å; I79-L81 PolarHBondContact O-N 2.7Å; L81-Y83 VanDerWaalsContact C-N 3.26Å; L81-Y83 PolarHBondContact O-N 3.14Å; L81-H91 WeakPolarHBondContact CD2-CD2 3.29Å
82R72Confident78.5Confident218 Ų21879.8 Ų79.882%0.82341%0.41SS*.Hα-helixtrans-69.4-20.2-179.7-71.1177.9-177.3-148.80.5113.8R78 I79 A80R78-R82 WeakPolarHBondContact O-CG 3.39Å; R78-R82 PolarHBondContact O-N 2.82Å; I79-R82 WeakPolarHBondContact O-CB 3.37Å; I79-R82 PolarHBondContact O-N 3.15Å; I79-R82 VanDerWaalsContact O-N 3.08Å; A80-R82 VanDerWaalsContact C-N 3.27Å; A80-R82 PolarHBondContact O-N 3.16Å
83Y63.9Low78.7Confident159 Ų15977.2 Ų77.262%0.62439%0.394SS*.THydrogen-bonded Turntrans-91.1-11.8-165.6-91.8-74.8000116.2I79 A80 L81I79-Y83 HydrophobicContact CG2-CD2 3.96Å; I79-Y83 HydrophobicContact CG2-CE2 3.77Å; I79-Y83 VanDerWaalsContact O-CD2 3.31Å; I79-Y83 WeakPolarHBondContact O-CD2 3.22Å; A80-Y83 PolarHBondContact O-N 3.44Å; A80-Y83 VanDerWaalsContact O-N 3.09Å; L81-Y83 VanDerWaalsContact C-N 3.26Å; L81-Y83 PolarHBondContact O-N 3.14Å
84N54Low78.9Confident170 Ų17080.6 Ų80.691%0.90941%0.41SS*.THydrogen-bonded Turntrans169.929.1163.9-99.3-25.9000114.3
85Q63.5Low79.3Confident66 Ų6677.3 Ų77.331%0.30840%0.397SS..  trans-124.4143.6-174.8-66.3175.1-18.600110.7E87 H91 Y116Q85-E87 PolarHBondContact O-N 3.43Å; Q85-H91 PolarHBondContact OE1-CE1 2.86Å; Q85-H91 PolarHBondContact OE1-ND1 2.87Å; Q85-H91 VanDerWaalsContact OE1-ND1 3.13Å; Q85-H91 PolarHBondContact OE1-NE2 2.84Å; Q85-Y116 PolarHBondContact OE1-OH 3.35Å
86S61.2Low79.7Confident86 Ų8672.5 Ų72.560%0.60138%0.375SS*.  trans-65133.5177.563.70000109.1A88 G89S86-A88 PolarHBondContact O-N 2.89Å; S86-G89 PolarHBondContact O-N 3.35Å
87E62.1Low80.2Confident169 Ų16971.7 Ų71.779%0.7937%0.369SS*.THydrogen-bonded Turntrans-58.6-10.8177.4-66.6-172.615900113.3P14 Q85P14-E87 VanDerWaalsContact CB-O 3.25Å; P14-E87 WeakPolarHBondContact CB-O 3.46Å; P14-E87 WeakPolarHBondContact CG-O 3.35Å; Q85-E87 PolarHBondContact O-N 3.43Å
88A65.6Low80.7Confident88 Ų8871.6 Ų71.673%0.72737%0.369SS*.THydrogen-bonded Turntrans-81.9-16.4177.900000114.1S86S86-A88 PolarHBondContact O-N 2.89Å
89G78.1Confident81.4Confident21 Ų2166.3 Ų66.322%0.21635%0.349CS..SBendtrans-80137.4-18000000113.2P14 S86 H91P14-G89 WeakPolarHBondContact CG-O 3.44Å; S86-G89 PolarHBondContact O-N 3.35Å; G89-H91 PolarHBondContact O-CD2 3.4Å
90S87.5Confident82.3Confident74 Ų7464.4 Ų64.452%0.51734%0.339SS..  trans-83.2133.4166.5-178.60000108.9S12S12-S90 WeakPolarHBondContact O-CB 3.41Å; S12-S90 PolarHBondContact O-OG 2.91Å
91H90.8Very high83.3Confident16 Ų1663 Ų637%0.07433%0.328CS..  trans-126.1150.7-176.2-65.7-78.4000110.5V11 S12 L77 L81 Q85 G89 Y116 D117V11-H91 CarbonylContact C-O 3.54Å; V11-H91 WeakPolarHBondContact CA-O 3.43Å; S12-H91 PolarHBondContact N-O 2.85Å; S12-H91 PolarHBondContact OG-N 3.43Å; S12-H91 PolarHBondContact OG-O 3Å; L77-H91 HydrophobicContact CD2-CB 4.27Å; L81-H91 WeakPolarHBondContact CD2-CD2 3.29Å; Q85-H91 PolarHBondContact OE1-CE1 2.86Å; Q85-H91 PolarHBondContact OE1-ND1 2.87Å; Q85-H91 VanDerWaalsContact OE1-ND1 3.13Å; Q85-H91 PolarHBondContact OE1-NE2 2.84Å; G89-H91 PolarHBondContact O-CD2 3.4Å; H91-Y116 HydrophobicContact CB-CE2 4.05Å; H91-Y116 AromaticContact ND1-CZ 4Å; H91-Y116 PolarHBondContact ND1-OH 3.04Å; H91-D117 WeakPolarHBondContact CA-OD1 3.47Å; H91-D117 WeakPolarHBondContact CB-OD1 3.44Å; H91-D117 IonicContact CE1-OD2 3.66Å; H91-D117 IonicContact CG-OD1 3.4Å; H91-D117 IonicContact CG-OD2 2.87Å; H91-D117 IonicContact ND1-OD1 2.86Å; H91-D117 IonicContact ND1-OD2 3.94Å; H91-D117 PolarHBondContact ND1-OD2 3.03Å
92T94.8Very high84.4Confident36 Ų3661.9 Ų61.922%0.22132%0.324CS..EExtended strand (participates in β ladder)trans-123.1126.7-176.1-53.50000110.4T9 S10 V11 Q94 Y116 D117T9-T92 HydrophobicContact CG2-CG2 3.71Å; S10-T92 CarbonylContact O-C 3.43Å; S10-T92 WeakPolarHBondContact O-CA 3.15Å; V11-T92 HydrophobicContact CG2-CG2 4.24Å; T92-Q94 HydrophobicContact CG2-CG 3.84Å; T92-Y116 CarbonylContact O-C 3.6Å; T92-Y116 WeakPolarHBondContact O-CA 3.27Å; T92-Y116 WeakPolarHBondContact O-CD2 3.33Å; T92-D117 PolarHBondContact N-OD1 2.94Å; T92-D117 PolarHBondContact O-N 2.93Å
93L95.9Very high85.4Confident11 Ų1157.4 Ų57.46%0.05833%0.326CS..EExtended strand (participates in β ladder)trans-109.6129.3167.9-178.669.4000108T9 S10 D73 N76 L77 Y114 Y116T9-L93 WeakPolarHBondContact CA-O 3.3Å; S10-L93 PolarHBondContact N-O 3.4Å; S10-L93 PolarHBondContact O-N 3.08Å; D73-L93 HydrophobicContact CB-CD2 4.05Å; N76-L93 HydrophobicContact CB-CD2 3.91Å; L77-L93 HydrophobicContact CD2-CB 3.79Å; L77-L93 HydrophobicContact CG-CB 4.08Å; L93-Y114 HydrophobicContact CD1-CD1 3.98Å; L93-Y114 HydrophobicContact CG-CD1 4.27Å; L93-Y116 HydrophobicContact CD1-CD2 4.35Å
94Q98.1Very high86.8Confident72 Ų7254 Ų5434%0.33632%0.318SS..EExtended strand (participates in β ladder)trans-123.2143.9178.7-58.4175-95.600109.2S8 T9 T92 Y114 A115S8-Q94 CarbonylContact O-C 3.53Å; S8-Q94 VanDerWaalsContact O-CA 3.28Å; S8-Q94 WeakPolarHBondContact O-CA 3.38Å; T9-Q94 HydrophobicContact CG2-CG 4.17Å; T92-Q94 HydrophobicContact CG2-CG 3.84Å; Q94-Y114 CarbonylContact O-C 3.56Å; Q94-Y114 WeakPolarHBondContact O-CA 3Å; Q94-A115 HydrophobicContact CB-CB 4.33Å; Q94-A115 PolarHBondContact N-O 3.42Å; Q94-A115 PolarHBondContact O-N 2.97Å
95M97.8Very high88.7Confident9 Ų946.6 Ų46.64%0.04428%0.282CS..EExtended strand (participates in β ladder)trans-129.7141.1173-177.8-148.1-94.600108.9F7 S8 Q69 F97 Q113 Y114F7-M95 WeakPolarHBondContact CA-O 3.27Å; S8-M95 PolarHBondContact N-O 3.37Å; S8-M95 PolarHBondContact O-N 3.2Å; S8-M95 WeakPolarHBondContact OG-CB 3.41Å; Q69-M95 VanDerWaalsContact CD-CE 3.45Å; Q69-M95 HydrophobicContact CG-CE 4.32Å; M95-F97 HydrophobicContact CG-CD1 4.36Å; M95-F97 HydrophobicContact SD-CD1 3.42Å; M95-F97 WeakPolarHBondContact SD-CD1 3.35Å; M95-F97 HydrophobicContact SD-CE1 3.82Å; M95-F97 HydrophobicContact SD-CG 4.47Å; M95-Q113 CarbonylContact C-O 3.53Å; M95-Q113 WeakPolarHBondContact CA-O 3.42Å; M95-Y114 HydrophobicContact CB-CD1 3.96Å; M95-Y114 HydrophobicContact CB-CE1 3.91Å; M95-Y114 HydrophobicContact CB-CG 4.44Å; M95-Y114 HydrophobicContact CE-CE1 3.79Å; M95-Y114 HydrophobicContact CE-CE2 3.81Å; M95-Y114 WeakPolarHBondContact CE-OH 3.14Å; M95-Y114 HydrophobicContact CG-CD1 4.29Å; M95-Y114 HydrophobicContact CG-CD2 4.26Å; M95-Y114 HydrophobicContact CG-CE1 4.03Å; M95-Y114 HydrophobicContact CG-CE2 3.95Å; M95-Y114 HydrophobicContact CG-CG 4.46Å
96M98.4Very high90.3Very high22 Ų2251.2 Ų51.211%0.10830%0.297CS..EExtended strand (participates in β ladder)trans-128.8132.5163.2-177-81.1-75.300109.3Y6 F7 Y111 H112 Q113Y6-M96 WeakPolarHBondContact O-CA 3.28Å; F7-M96 HydrophobicContact CD1-CB 3.88Å; F7-M96 HydrophobicContact CD1-CG 3.63Å; F7-M96 HydrophobicContact CE1-CB 4.05Å; F7-M96 HydrophobicContact CE1-CG 3.36Å; F7-M96 HydrophobicContact CG-CG 4.42Å; F7-M96 HydrophobicContact CZ-CG 3.96Å; M96-Y111 HydrophobicContact CE-CD1 4.1Å; M96-Y111 HydrophobicContact CE-CG 4.11Å; M96-Y111 HydrophobicContact SD-CG 4.41Å; M96-H112 WeakPolarHBondContact O-CA 3.03Å; M96-Q113 HydrophobicContact CB-CG 4.09Å; M96-Q113 VanDerWaalsContact CE-CD 3.5Å; M96-Q113 HydrophobicContact CE-CG 3.99Å; M96-Q113 PolarHBondContact N-O 3.45Å; M96-Q113 PolarHBondContact O-N 3.29Å
97F98.2Very high92.1Very high45 Ų4550 Ų5020%0.19728%0.281CS..EExtended strand (participates in β ladder)trans-143.6158.6170.272.4-83.1000111.2Y6 M95 Y111 H112 Y157Y6-F97 VanDerWaalsContact CB-CE1 3.43Å; Y6-F97 HydrophobicContact CD2-CD2 4.38Å; Y6-F97 AromaticContact CD2-CE2 3.67Å; Y6-F97 HydrophobicContact CD2-CE2 3.67Å; Y6-F97 AromaticContact CD2-CZ 3.76Å; Y6-F97 HydrophobicContact CD2-CZ 3.76Å; Y6-F97 HydrophobicContact CE2-CE2 4.39Å; Y6-F97 HydrophobicContact CG-CE1 4.17Å; Y6-F97 HydrophobicContact CG-CE2 4.11Å; Y6-F97 AromaticContact CG-CZ 3.72Å; Y6-F97 HydrophobicContact CG-CZ 3.72Å; Y6-F97 PolarHBondContact N-O 2.84Å; Y6-F97 PolarHBondContact O-N 2.89Å; M95-F97 HydrophobicContact CG-CD1 4.36Å; M95-F97 HydrophobicContact SD-CD1 3.42Å; M95-F97 WeakPolarHBondContact SD-CD1 3.35Å; M95-F97 HydrophobicContact SD-CE1 3.82Å; M95-F97 HydrophobicContact SD-CG 4.47Å; F97-Y111 CarbonylContact C-O 3.54Å; F97-Y111 WeakPolarHBondContact CA-O 3.33Å; F97-Y111 WeakPolarHBondContact CB-O 3.38Å; F97-H112 HydrophobicContact CB-CB 4.29Å; F97-Y157 AromaticContact CD2-CE1 3.81Å; F97-Y157 HydrophobicContact CD2-CE1 3.81Å; F97-Y157 AromaticContact CE2-CE1 3.67Å; F97-Y157 HydrophobicContact CE2-CE1 3.67Å; F97-Y157 AromaticContact CE2-CZ 3.92Å
98G98.5Very high93.8Very high0 Ų047.1 Ų47.10%027%0.27CS..EExtended strand (participates in β ladder)trans157.7-179.7-179.900000113.7M4 G110 Y111 L158M4-G98 CarbonylContact O-C 3.59Å; M4-G98 WeakPolarHBondContact O-CA 3.45Å; G98-G110 CarbonylContact O-C 3.56Å; G98-G110 WeakPolarHBondContact O-CA 3.4Å; G98-Y111 PolarHBondContact N-O 3Å; G98-Y111 PolarHBondContact O-N 2.94Å; G98-L158 VanDerWaalsContact O-CD2 3.25Å; G98-L158 WeakPolarHBondContact O-CD2 3.33Å
99C98.7Very high95.3Very high0 Ų047.2 Ų47.20%025%0.252CS..EExtended strand (participates in β ladder)trans-134.2153-174.257.30000111.6S3 M4 F107 R109 C162S3-C99 WeakPolarHBondContact CA-O 2.85Å; M4-C99 PolarHBondContact N-O 2.94Å; M4-C99 PolarHBondContact O-N 3.43Å; C99-F107 HydrophobicContact CB-CD2 4.37Å; C99-F107 HydrophobicContact CB-CE2 4.08Å; C99-R109 CarbonylContact C-O 3.54Å; C99-R109 VanDerWaalsContact CA-O 3.29Å; C99-R109 WeakPolarHBondContact CA-O 3.44Å; C99-C162 HydrophobicContact CB-CB 3.88Å; C99-C162 WeakPolarHBondContact CB-SG 3.37Å; C99-C162 PolarHBondContact N-SG 2.61Å; C99-C162 WeakPolarHBondContact SG-CB 3.47Å; C99-C162 PolarHBondContact SG-O 2.93Å; C99-C162 CovalentContact SG-SG 2.04Å; C99-C162 PolarHBondContact SG-SG 2.89Å
100D98.5Very high96.3Very high28 Ų2846.4 Ų46.415%0.1524%0.244CC..EExtended strand (participates in β ladder)trans-114.9141.5173.8-61.8-6.9000109.6H2 S3 R5 L108 R109 Y111H2-D100 WeakPolarHBondContact O-CA 3.44Å; S3-D100 WeakPolarHBondContact CB-OD1 3.42Å; R5-D100 IonicContact CZ-OD1 3.39Å; R5-D100 IonicContact NE-OD1 2.67Å; R5-D100 PolarHBondContact NE-OD1 3.1Å; R5-D100 VanDerWaalsContact NE-OD1 3.15Å; R5-D100 IonicContact NH2-OD1 2.94Å; R5-D100 PolarHBondContact NH2-OD1 3.04Å; R5-D100 IonicContact NH2-OD2 2.65Å; R5-D100 PolarHBondContact NH2-OD2 3.35Å; D100-L108 HydrophobicContact CB-CB 4.36Å; D100-L108 PolarHBondContact O-N 3.3Å; D100-R109 HydrophobicContact CB-CB 4.34Å; D100-R109 PolarHBondContact N-O 3.31Å; D100-R109 PolarHBondContact O-N 3.49Å; D100-Y111 WeakPolarHBondContact OD2-CE2 3.3Å; D100-Y111 PolarHBondContact OD2-OH 3.4Å
101V98.3Very high96.8Very high1 Ų145 Ų451%0.00623%0.228CC..EExtended strand (participates in β ladder)trans-125.1146.5176.4-60.40000111.8S1 H2 R106 V163 L166S1-V101 WeakPolarHBondContact CA-O 3.31Å; S1-V101 VanDerWaalsContact CB-O 3.27Å; S1-V101 WeakPolarHBondContact CB-O 3.5Å; H2-V101 HydrophobicContact CB-CG2 4.02Å; H2-V101 PolarHBondContact N-O 3.27Å; H2-V101 PolarHBondContact O-N 3.2Å; V101-R106 CarbonylContact C-O 3.57Å; V101-R106 WeakPolarHBondContact CA-O 3.31Å; V101-V163 HydrophobicContact CG1-CB 4.42Å; V101-V163 HydrophobicContact CG1-CG1 3.97Å; V101-V163 HydrophobicContact CG1-CG2 4.06Å; V101-L166 HydrophobicContact CB-CD2 4.34Å; V101-L166 HydrophobicContact CG1-CD2 3.96Å; V101-L166 HydrophobicContact CG2-CD2 3.58Å; V101-L166 HydrophobicContact CG2-CG 4.2Å
102G96.9Very high97.1Very high9 Ų944.6 Ų44.69%0.09323%0.226CC..  trans-67.5173.4173.600000112.1D104 G105 R106G102-D104 PolarHBondContact O-N 2.78Å; G102-G105 WeakPolarHBondContact O-CA 3.47Å; G102-G105 PolarHBondContact O-N 2.89Å; G102-R106 PolarHBondContact N-O 2.8Å
103S92.6Very high97.3Very high123 Ų12346.3 Ų46.386%0.8623%0.231SC*.THydrogen-bonded Turntrans-61.7-23.5171.447.60000112.9G105S103-G105 PolarHBondContact O-N 3.31Å
104D93.5Very high97.4Very high87 Ų8746.7 Ų46.747%0.46523%0.232SC..THydrogen-bonded Turntrans-83.84.6171.9627.5000113.4G102 R106G102-D104 PolarHBondContact O-N 2.78Å; D104-R106 PolarHBondContact O-N 3.37Å; D104-R106 WeakPolarHBondContact OD1-CB 3.37Å; D104-R106 PolarHBondContact OD1-N 2.91Å; D104-R106 IonicContact OD1-NE 3.62Å; D104-R106 IonicContact OD2-CZ 3.59Å; D104-R106 IonicContact OD2-NE 3.98Å; D104-R106 PolarHBondContact OD2-NE 3.07Å; D104-R106 IonicContact OD2-NH2 2.71Å; D104-R106 PolarHBondContact OD2-NH2 2.82Å
105G93.8Very high97.3Very high15 Ų1544.1 Ų44.116%0.15522%0.223CC..SBendtrans72.25.5-178.800000114.6G102 S103 R167G102-G105 WeakPolarHBondContact O-CA 3.47Å; G102-G105 PolarHBondContact O-N 2.89Å; S103-G105 PolarHBondContact O-N 3.31Å; G105-R167 VanDerWaalsContact O-CZ 3.22Å; G105-R167 PolarHBondContact O-NE 3.43Å; G105-R167 PolarHBondContact O-NH2 2.98Å
106R96.9Very high97.2Very high164 Ų16445.5 Ų45.562%0.61923%0.228SC*.  trans-78.8147.7178.3-67.6-170.9-67.6168.4-2.9111.4V101 G102 D104 L108V101-R106 CarbonylContact C-O 3.57Å; V101-R106 WeakPolarHBondContact CA-O 3.31Å; G102-R106 PolarHBondContact N-O 2.8Å; D104-R106 PolarHBondContact O-N 3.37Å; D104-R106 WeakPolarHBondContact OD1-CB 3.37Å; D104-R106 PolarHBondContact OD1-N 2.91Å; D104-R106 IonicContact OD1-NE 3.62Å; D104-R106 IonicContact OD2-CZ 3.59Å; D104-R106 IonicContact OD2-NE 3.98Å; D104-R106 PolarHBondContact OD2-NE 3.07Å; D104-R106 IonicContact OD2-NH2 2.71Å; D104-R106 PolarHBondContact OD2-NH2 2.82Å; R106-L108 PolarHBondContact O-N 2.7Å
107F98.4Very high96.9Very high59 Ų5947.4 Ų47.426%0.25924%0.239SC..EExtended strand (participates in β ladder)trans-55130.9175.1-178.8-101.1000111.4C99 R109 G110 L128 L158 E159 V163C99-F107 HydrophobicContact CB-CD2 4.37Å; C99-F107 HydrophobicContact CB-CE2 4.08Å; F107-R109 VanDerWaalsContact CE2-C 3.46Å; F107-R109 VanDerWaalsContact CE2-O 3.29Å; F107-R109 WeakPolarHBondContact CE2-O 3.39Å; F107-G110 VanDerWaalsContact CZ-N 3.28Å; F107-L128 HydrophobicContact CE1-CD1 3.9Å; F107-L128 HydrophobicContact CZ-CD1 3.65Å; F107-L158 HydrophobicContact CE2-CB 4.45Å; F107-L158 WeakPolarHBondContact CE2-O 3.33Å; F107-E159 HydrophobicContact CD1-CG 4.15Å; F107-E159 HydrophobicContact CE1-CG 3.98Å; F107-E159 HydrophobicContact CE2-CG 4.38Å; F107-E159 HydrophobicContact CG-CG 4.42Å; F107-E159 HydrophobicContact CZ-CG 4.09Å; F107-V163 HydrophobicContact CB-CG2 4.03Å; F107-V163 HydrophobicContact CD2-CG2 3.65Å; F107-V163 HydrophobicContact CG-CG2 4.32Å
108L97.9Very high96.8Very high109 Ų10948 Ų4857%0.57126%0.258SS*.EExtended strand (participates in β ladder)trans-111.4-47.8174.2-66.3-178.9000111.7D100 R106D100-L108 HydrophobicContact CB-CB 4.36Å; D100-L108 PolarHBondContact O-N 3.3Å; R106-L108 PolarHBondContact O-N 2.7Å
109R97.9Very high96.6Very high90 Ų9055.5 Ų55.534%0.3429%0.29SS..EExtended strand (participates in β ladder)trans-156148.7-171.7-171.6163172.3138.35.8111.4C99 D100 F107 Y111 E126C99-R109 CarbonylContact C-O 3.54Å; C99-R109 VanDerWaalsContact CA-O 3.29Å; C99-R109 WeakPolarHBondContact CA-O 3.44Å; D100-R109 HydrophobicContact CB-CB 4.34Å; D100-R109 PolarHBondContact N-O 3.31Å; D100-R109 PolarHBondContact O-N 3.49Å; F107-R109 VanDerWaalsContact CE2-C 3.46Å; F107-R109 VanDerWaalsContact CE2-O 3.29Å; F107-R109 WeakPolarHBondContact CE2-O 3.39Å; R109-Y111 HydrophobicContact CB-CE2 4.18Å; R109-Y111 VanDerWaalsContact CD-CZ 3.49Å; R109-Y111 WeakPolarHBondContact CD-OH 3.39Å; R109-Y111 HydrophobicContact CG-CD2 4.44Å; R109-Y111 HydrophobicContact CG-CE1 4.31Å; R109-Y111 HydrophobicContact CG-CE2 3.73Å; R109-Y111 VanDerWaalsContact NE-CE1 3.31Å; R109-Y111 VanDerWaalsContact NE-CZ 3.31Å; R109-Y111 PolarHBondContact NE-OH 3Å; R109-E126 VanDerWaalsContact CZ-CD 3.44Å; R109-E126 IonicContact CZ-OE1 3.62Å; R109-E126 IonicContact NH1-OE1 3.13Å; R109-E126 PolarHBondContact NH1-OE1 3.02Å; R109-E126 IonicContact NH1-OE2 3.12Å; R109-E126 VanDerWaalsContact NH2-CD 3.33Å; R109-E126 VanDerWaalsContact NH2-CG 3.31Å; R109-E126 IonicContact NH2-OE1 2.96Å; R109-E126 PolarHBondContact NH2-OE1 3.46Å
110G98.2Very high96.6Very high5 Ų561.5 Ų61.55%0.05232%0.322CS..EExtended strand (participates in β ladder)trans-125.5151.5175.100000110.7G98 F107G98-G110 CarbonylContact O-C 3.56Å; G98-G110 WeakPolarHBondContact O-CA 3.4Å; F107-G110 VanDerWaalsContact CZ-N 3.28Å
111Y98.4Very high96.5Very high44 Ų4462.5 Ų62.517%0.17332%0.324CS..EExtended strand (participates in β ladder)trans-133.8139.7-178.6-56.5-95.1000109.4R5 M96 F97 G98 D100 R109R5-Y111 PolarHBondContact NH2-OH 3.37Å; M96-Y111 HydrophobicContact CE-CD1 4.1Å; M96-Y111 HydrophobicContact CE-CG 4.11Å; M96-Y111 HydrophobicContact SD-CG 4.41Å; F97-Y111 CarbonylContact C-O 3.54Å; F97-Y111 WeakPolarHBondContact CA-O 3.33Å; F97-Y111 WeakPolarHBondContact CB-O 3.38Å; G98-Y111 PolarHBondContact N-O 3Å; G98-Y111 PolarHBondContact O-N 2.94Å; D100-Y111 WeakPolarHBondContact OD2-CE2 3.3Å; D100-Y111 PolarHBondContact OD2-OH 3.4Å; R109-Y111 HydrophobicContact CB-CE2 4.18Å; R109-Y111 VanDerWaalsContact CD-CZ 3.49Å; R109-Y111 WeakPolarHBondContact CD-OH 3.39Å; R109-Y111 HydrophobicContact CG-CD2 4.44Å; R109-Y111 HydrophobicContact CG-CE1 4.31Å; R109-Y111 HydrophobicContact CG-CE2 3.73Å; R109-Y111 VanDerWaalsContact NE-CE1 3.31Å; R109-Y111 VanDerWaalsContact NE-CZ 3.31Å; R109-Y111 PolarHBondContact NE-OH 3Å
112H98.3Very high96.4Very high8 Ų862.6 Ų62.64%0.03733%0.325CS..EExtended strand (participates in β ladder)trans-157105.3167.7179.9-100.2000108.2M96 F97 Y114 L124 W131 W145 Q154M96-H112 WeakPolarHBondContact O-CA 3.03Å; F97-H112 HydrophobicContact CB-CB 4.29Å; H112-Y114 AromaticContact CE1-CE2 3.55Å; H112-Y114 AromaticContact NE2-CE2 3.72Å; H112-L124 HydrophobicContact CB-CB 4.07Å; H112-L124 HydrophobicContact CB-CD2 4.19Å; H112-L124 WeakPolarHBondContact O-CB 3.27Å; H112-L124 PolarHBondContact O-N 3.48Å; H112-W131 AromaticContact CE1-CH2 3.87Å; H112-W131 AromaticContact ND1-CH2 3.3Å; H112-W131 VanDerWaalsContact ND1-CH2 3.3Å; H112-W131 WeakPolarHBondContact ND1-CH2 3.2Å; H112-W131 AromaticContact ND1-CZ3 3.45Å; H112-W131 WeakPolarHBondContact ND1-CZ3 3.38Å; H112-W145 AromaticContact CE1-CH2 3.89Å; H112-W145 AromaticContact CE1-CZ3 3.92Å; H112-Q154 PolarHBondContact CD2-OE1 2.9Å
113Q98.3Very high96.5Very high71 Ų7163.6 Ų63.633%0.33233%0.332SS..EExtended strand (participates in β ladder)trans-143.7148.9-171.262.9-171.45600111.9M95 M96 I122 A123M95-Q113 CarbonylContact C-O 3.53Å; M95-Q113 WeakPolarHBondContact CA-O 3.42Å; M96-Q113 HydrophobicContact CB-CG 4.09Å; M96-Q113 VanDerWaalsContact CE-CD 3.5Å; M96-Q113 HydrophobicContact CE-CG 3.99Å; M96-Q113 PolarHBondContact N-O 3.45Å; M96-Q113 PolarHBondContact O-N 3.29Å; Q113-I122 CarbonylContact C-O 3.58Å; Q113-I122 WeakPolarHBondContact CA-O 3.36Å; Q113-A123 HydrophobicContact CB-CB 3.84Å
114Y97.6Very high96.8Very high20 Ų2058.4 Ų58.48%0.07830%0.295CS..EExtended strand (participates in β ladder)trans-123.3145.7176.7-73.9-104.7000111L93 Q94 M95 H112 Y121 I122 W145L93-Y114 HydrophobicContact CD1-CD1 3.98Å; L93-Y114 HydrophobicContact CG-CD1 4.27Å; Q94-Y114 CarbonylContact O-C 3.56Å; Q94-Y114 WeakPolarHBondContact O-CA 3Å; M95-Y114 HydrophobicContact CB-CD1 3.96Å; M95-Y114 HydrophobicContact CB-CE1 3.91Å; M95-Y114 HydrophobicContact CB-CG 4.44Å; M95-Y114 HydrophobicContact CE-CE1 3.79Å; M95-Y114 HydrophobicContact CE-CE2 3.81Å; M95-Y114 WeakPolarHBondContact CE-OH 3.14Å; M95-Y114 HydrophobicContact CG-CD1 4.29Å; M95-Y114 HydrophobicContact CG-CD2 4.26Å; M95-Y114 HydrophobicContact CG-CE1 4.03Å; M95-Y114 HydrophobicContact CG-CE2 3.95Å; M95-Y114 HydrophobicContact CG-CG 4.46Å; H112-Y114 AromaticContact CE1-CE2 3.55Å; H112-Y114 AromaticContact NE2-CE2 3.72Å; Y114-Y121 WeakPolarHBondContact O-CB 3.38Å; Y114-Y121 PolarHBondContact O-N 3.4Å; Y114-I122 HydrophobicContact CD2-CG2 4.29Å; Y114-I122 PolarHBondContact N-O 2.98Å; Y114-I122 PolarHBondContact O-N 2.9Å; Y114-W145 AromaticContact CD2-CH2 3.85Å; Y114-W145 HydrophobicContact CD2-CH2 3.85Å; Y114-W145 AromaticContact CE2-CH2 3.47Å; Y114-W145 HydrophobicContact CE2-CH2 3.47Å; Y114-W145 VanDerWaalsContact CE2-CH2 3.47Å; Y114-W145 HydrophobicContact CE2-CZ2 4.28Å; Y114-W145 HydrophobicContact CE2-CZ3 4.39Å
115A97.3Very high97Very high17 Ų1758.5 Ų58.514%0.1429%0.291CS..EExtended strand (participates in β ladder)trans-125.1147.2169.200000110.2Q94 K119Q94-A115 HydrophobicContact CB-CB 4.33Å; Q94-A115 PolarHBondContact N-O 3.42Å; Q94-A115 PolarHBondContact O-N 2.97Å; A115-K119 CarbonylContact C-O 3.52Å; A115-K119 WeakPolarHBondContact CA-O 3.46Å; A115-K119 VanDerWaalsContact CB-O 3.27Å; A115-K119 WeakPolarHBondContact CB-O 3.31Å
116Y94.1Very high97.2Very high39 Ų3964.3 Ų64.315%0.15331%0.314CS..EExtended strand (participates in β ladder)trans-127.4125.9178.3-175.3-114.3000109.8L77 A80 Q85 H91 T92 L93 G118 K119L77-Y116 HydrophobicContact CD2-CE2 3.94Å; A80-Y116 HydrophobicContact CB-CE1 4.41Å; A80-Y116 HydrophobicContact CB-CE2 4Å; A80-Y116 WeakPolarHBondContact CB-OH 3.47Å; Q85-Y116 PolarHBondContact OE1-OH 3.35Å; H91-Y116 HydrophobicContact CB-CE2 4.05Å; H91-Y116 AromaticContact ND1-CZ 4Å; H91-Y116 PolarHBondContact ND1-OH 3.04Å; T92-Y116 CarbonylContact O-C 3.6Å; T92-Y116 WeakPolarHBondContact O-CA 3.27Å; T92-Y116 WeakPolarHBondContact O-CD2 3.33Å; L93-Y116 HydrophobicContact CD1-CD2 4.35Å; Y116-G118 PolarHBondContact O-N 2.87Å; Y116-K119 PolarHBondContact N-O 2.95Å; Y116-K119 PolarHBondContact O-N 3.47Å
117D93.4Very high97.2Very high62 Ų6260.1 Ų60.133%0.33230%0.304SS..THydrogen-bonded Turntrans49.442.2-173.2-65.7-23.5000113.2H91 T92 K119H91-D117 WeakPolarHBondContact CA-OD1 3.47Å; H91-D117 WeakPolarHBondContact CB-OD1 3.44Å; H91-D117 IonicContact CE1-OD2 3.66Å; H91-D117 IonicContact CG-OD1 3.4Å; H91-D117 IonicContact CG-OD2 2.87Å; H91-D117 IonicContact ND1-OD1 2.86Å; H91-D117 IonicContact ND1-OD2 3.94Å; H91-D117 PolarHBondContact ND1-OD2 3.03Å; T92-D117 PolarHBondContact N-OD1 2.94Å; T92-D117 PolarHBondContact O-N 2.93Å; D117-K119 VanDerWaalsContact C-N 3.26Å; D117-K119 PolarHBondContact O-N 2.73Å
118G94.5Very high97.2Very high58 Ų5857.6 Ų57.660%0.59829%0.293SS*.THydrogen-bonded Turntrans74.47.817900000115Y116Y116-G118 PolarHBondContact O-N 2.87Å
119K95.8Very high97.2Very high157 Ų15760.5 Ų60.568%0.68330%0.297SS*.EExtended strand (participates in β ladder)trans-112.7144.1176.4-62.3179.3-177.3176.90110.7A115 Y116 D117 Y121A115-K119 CarbonylContact C-O 3.52Å; A115-K119 WeakPolarHBondContact CA-O 3.46Å; A115-K119 VanDerWaalsContact CB-O 3.27Å; A115-K119 WeakPolarHBondContact CB-O 3.31Å; Y116-K119 PolarHBondContact N-O 2.95Å; Y116-K119 PolarHBondContact O-N 3.47Å; D117-K119 VanDerWaalsContact C-N 3.26Å; D117-K119 PolarHBondContact O-N 2.73Å; K119-Y121 PolarHBondContact O-N 3Å
120D97.6Very high97.2Very high126 Ų12657.5 Ų57.567%0.67429%0.289SS*.EExtended strand (participates in β ladder)trans-52.7137.9173.9-68.1-27000110.9A134D120-A134 HydrophobicContact CB-CB 4.31Å; D120-A134 WeakPolarHBondContact O-CB 3.04Å
121Y96.1Very high97.2Very high48 Ų4857.3 Ų57.319%0.18829%0.287CS..EExtended strand (participates in β ladder)trans-117.7-64.3179.9-178.8-109.2000111Y114 K119 A134 A137 A138 T141Y114-Y121 WeakPolarHBondContact O-CB 3.38Å; Y114-Y121 PolarHBondContact O-N 3.4Å; K119-Y121 PolarHBondContact O-N 3Å; Y121-A134 WeakPolarHBondContact O-CB 3.43Å; Y121-A134 PolarHBondContact O-N 3.5Å; Y121-A137 HydrophobicContact CE2-CB 4.38Å; Y121-A137 PolarHBondContact OH-O 3.25Å; Y121-A138 HydrophobicContact CD2-CB 3.83Å; Y121-A138 HydrophobicContact CE1-CB 4.4Å; Y121-A138 HydrophobicContact CE2-CB 3.68Å; Y121-A138 HydrophobicContact CG-CB 4.25Å; Y121-A138 WeakPolarHBondContact O-CB 3.27Å; Y121-T141 HydrophobicContact CE1-CG2 4.29Å; Y121-T141 PolarHBondContact OH-OG1 3.49Å
122I97.8Very high97.2Very high3 Ų358.8 Ų58.82%0.01530%0.3CS..EExtended strand (participates in β ladder)trans-147.1139.2177.6-163.4173.7000110.5Q113 Y114 W131 T132 T141 K142 W145Q113-I122 CarbonylContact C-O 3.58Å; Q113-I122 WeakPolarHBondContact CA-O 3.36Å; Y114-I122 HydrophobicContact CD2-CG2 4.29Å; Y114-I122 PolarHBondContact N-O 2.98Å; Y114-I122 PolarHBondContact O-N 2.9Å; I122-W131 HydrophobicContact CD1-CB 4.24Å; I122-W131 HydrophobicContact CD1-CD2 4.44Å; I122-W131 HydrophobicContact CD1-CE3 4.26Å; I122-W131 HydrophobicContact CD1-CG 4.46Å; I122-W131 HydrophobicContact CG1-CB 4.3Å; I122-W131 HydrophobicContact CG1-CE3 4.1Å; I122-T132 CarbonylContact C-O 3.56Å; I122-T132 WeakPolarHBondContact CA-O 3.49Å; I122-T132 WeakPolarHBondContact CG1-O 3.02Å; I122-T141 HydrophobicContact CD1-CG2 4.11Å; I122-K142 HydrophobicContact CD1-CB 3.89Å; I122-W145 HydrophobicContact CD1-CE3 4.01Å; I122-W145 HydrophobicContact CD1-CZ3 4.24Å; I122-W145 HydrophobicContact CG2-CH2 4.05Å; I122-W145 HydrophobicContact CG2-CZ3 3.83Å
123A98.6Very high97.1Very high30 Ų3059.2 Ų59.225%0.24831%0.305CS..EExtended strand (participates in β ladder)trans-136.8137.3-179.600000111.7Q113 W131 T132Q113-A123 HydrophobicContact CB-CB 3.84Å; A123-W131 WeakPolarHBondContact O-CA 3.46Å; A123-T132 PolarHBondContact N-O 2.74Å; A123-T132 PolarHBondContact O-N 3.34Å
124L98.7Very high97.1Very high15 Ų1558.8 Ų58.88%0.07931%0.314CS..EExtended strand (participates in β ladder)trans-69.1129.8168.8-173.563.3000108.6H112 L128 W131 A151 Q154 L158H112-L124 HydrophobicContact CB-CB 4.07Å; H112-L124 HydrophobicContact CB-CD2 4.19Å; H112-L124 WeakPolarHBondContact O-CB 3.27Å; H112-L124 PolarHBondContact O-N 3.48Å; L124-L128 HydrophobicContact CD2-CB 4.44Å; L124-L128 HydrophobicContact CD2-CD2 3.71Å; L124-L128 HydrophobicContact CG-CD2 4.22Å; L124-W131 HydrophobicContact CB-CE3 3.98Å; L124-W131 HydrophobicContact CB-CH2 4.06Å; L124-W131 HydrophobicContact CB-CZ3 3.61Å; L124-W131 HydrophobicContact CD1-CD2 4.14Å; L124-W131 HydrophobicContact CD1-CE3 4.25Å; L124-W131 HydrophobicContact CD1-CH2 4.02Å; L124-W131 HydrophobicContact CD1-CZ2 3.9Å; L124-W131 HydrophobicContact CD1-CZ3 4.18Å; L124-W131 HydrophobicContact CG-CH2 4.49Å; L124-W131 HydrophobicContact CG-CZ3 4.45Å; L124-A151 HydrophobicContact CD1-CB 4.01Å; L124-Q154 HydrophobicContact CD2-CB 4.1Å; L124-L158 HydrophobicContact CD2-CD1 3.97Å
125K98.4Very high96.8Very high88 Ų8861.6 Ų61.638%0.38333%0.331SS..  trans-73.9165.7177.6-64.4-163.8-154.9157.80111.3D127 L128 S130 T132K125-D127 PolarHBondContact O-N 2.88Å; K125-D127 VanDerWaalsContact O-N 3.1Å; K125-L128 PolarHBondContact O-N 3.47Å; K125-S130 WeakPolarHBondContact CB-O 3.28Å; K125-S130 VanDerWaalsContact CD-OG 3.23Å; K125-S130 WeakPolarHBondContact CD-OG 3.4Å; K125-S130 WeakPolarHBondContact CE-OG 3.49Å; K125-S130 WeakPolarHBondContact CG-O 3.33Å; K125-S130 PolarHBondContact N-O 3.48Å; K125-S130 PolarHBondContact NZ-OG 2.71Å; K125-T132 VanDerWaalsContact CE-OG1 3.24Å; K125-T132 WeakPolarHBondContact CE-OG1 3.33Å; K125-T132 WeakPolarHBondContact CG-OG1 3.3Å
126E97.4Very high96.5Very high137 Ų13767.9 Ų67.964%0.6436%0.359SS*.THydrogen-bonded Turntrans-58.3-23.5177.7-63.2-178.1-170.300113.7R109 L128R109-E126 VanDerWaalsContact CZ-CD 3.44Å; R109-E126 IonicContact CZ-OE1 3.62Å; R109-E126 IonicContact NH1-OE1 3.13Å; R109-E126 PolarHBondContact NH1-OE1 3.02Å; R109-E126 IonicContact NH1-OE2 3.12Å; R109-E126 VanDerWaalsContact NH2-CD 3.33Å; R109-E126 VanDerWaalsContact NH2-CG 3.31Å; R109-E126 IonicContact NH2-OE1 2.96Å; R109-E126 PolarHBondContact NH2-OE1 3.46Å; E126-L128 PolarHBondContact O-N 3.14Å
127D97.4Very high96.3Very high77 Ų7768.4 Ų68.441%0.41237%0.371SS..THydrogen-bonded Turntrans-70.7-9.9174.566.614.6000113.8K125 R129 S130K125-D127 PolarHBondContact O-N 2.88Å; K125-D127 VanDerWaalsContact O-N 3.1Å; D127-R129 WeakPolarHBondContact O-CG 3.46Å; D127-R129 PolarHBondContact O-N 3.29Å; D127-R129 VanDerWaalsContact O-N 3.13Å; D127-R129 PolarHBondContact OD1-N 2.87Å; D127-S130 PolarHBondContact OD1-N 3.42Å; D127-S130 PolarHBondContact OD1-OG 2.04Å; D127-S130 PolarHBondContact OD2-OG 3.3Å
128L98Very high96.3Very high6 Ų665.4 Ų65.43%0.03136%0.355CS..SBendtrans52.426.4-174.6-52.7177.5000114F107 L124 K125 E126 R155 L158 E159F107-L128 HydrophobicContact CE1-CD1 3.9Å; F107-L128 HydrophobicContact CZ-CD1 3.65Å; L124-L128 HydrophobicContact CD2-CB 4.44Å; L124-L128 HydrophobicContact CD2-CD2 3.71Å; L124-L128 HydrophobicContact CG-CD2 4.22Å; K125-L128 PolarHBondContact O-N 3.47Å; E126-L128 PolarHBondContact O-N 3.14Å; L128-R155 HydrophobicContact CB-CB 4.08Å; L128-R155 HydrophobicContact CB-CG 3.89Å; L128-R155 HydrophobicContact CD1-CG 4.09Å; L128-L158 HydrophobicContact CD2-CD1 4.14Å; L128-E159 HydrophobicContact CD1-CG 4.06Å
129R97.4Very high96.3Very high170 Ų17065.4 Ų65.464%0.64234%0.34SS*.SBendtrans-130.6-30.3-175.3-70.9172.7-170.9-149.62.8112.4D127D127-R129 WeakPolarHBondContact O-CG 3.46Å; D127-R129 PolarHBondContact O-N 3.29Å; D127-R129 VanDerWaalsContact O-N 3.13Å; D127-R129 PolarHBondContact OD1-N 2.87Å
130S97.3Very high96.2Very high26 Ų2661.7 Ų61.718%0.18233%0.326CS..  trans-122.5158.7-175.772.90000112.5K125 D127K125-S130 WeakPolarHBondContact CB-O 3.28Å; K125-S130 VanDerWaalsContact CD-OG 3.23Å; K125-S130 WeakPolarHBondContact CD-OG 3.4Å; K125-S130 WeakPolarHBondContact CE-OG 3.49Å; K125-S130 WeakPolarHBondContact CG-O 3.33Å; K125-S130 PolarHBondContact N-O 3.48Å; K125-S130 PolarHBondContact NZ-OG 2.71Å; D127-S130 PolarHBondContact OD1-N 3.42Å; D127-S130 PolarHBondContact OD1-OG 2.04Å; D127-S130 PolarHBondContact OD2-OG 3.3Å
131W98.5Very high96Very high2 Ų257 Ų571%0.00830%0.303CS..EExtended strand (participates in β ladder)trans-113.9142.4-176.7-58.991000111.9H112 I122 A123 L124 K142 W145 V150 A151 Q154H112-W131 AromaticContact CE1-CH2 3.87Å; H112-W131 AromaticContact ND1-CH2 3.3Å; H112-W131 VanDerWaalsContact ND1-CH2 3.3Å; H112-W131 WeakPolarHBondContact ND1-CH2 3.2Å; H112-W131 AromaticContact ND1-CZ3 3.45Å; H112-W131 WeakPolarHBondContact ND1-CZ3 3.38Å; I122-W131 HydrophobicContact CD1-CB 4.24Å; I122-W131 HydrophobicContact CD1-CD2 4.44Å; I122-W131 HydrophobicContact CD1-CE3 4.26Å; I122-W131 HydrophobicContact CD1-CG 4.46Å; I122-W131 HydrophobicContact CG1-CB 4.3Å; I122-W131 HydrophobicContact CG1-CE3 4.1Å; A123-W131 WeakPolarHBondContact O-CA 3.46Å; L124-W131 HydrophobicContact CB-CE3 3.98Å; L124-W131 HydrophobicContact CB-CH2 4.06Å; L124-W131 HydrophobicContact CB-CZ3 3.61Å; L124-W131 HydrophobicContact CD1-CD2 4.14Å; L124-W131 HydrophobicContact CD1-CE3 4.25Å; L124-W131 HydrophobicContact CD1-CH2 4.02Å; L124-W131 HydrophobicContact CD1-CZ2 3.9Å; L124-W131 HydrophobicContact CD1-CZ3 4.18Å; L124-W131 HydrophobicContact CG-CH2 4.49Å; L124-W131 HydrophobicContact CG-CZ3 4.45Å; W131-K142 HydrophobicContact CB-CD 4.22Å; W131-K142 HydrophobicContact CB-CG 4.09Å; W131-K142 WeakPolarHBondContact O-CE 3.39Å; W131-K142 PolarHBondContact O-NZ 2.92Å; W131-W145 AromaticContact CD2-CE3 3.88Å; W131-W145 HydrophobicContact CD2-CE3 3.88Å; W131-W145 HydrophobicContact CD2-CZ3 4.41Å; W131-W145 AromaticContact CE2-CE3 3.74Å; W131-W145 AromaticContact CE3-CE3 3.75Å; W131-W145 HydrophobicContact CE3-CE3 3.75Å; W131-W145 AromaticContact CE3-CZ3 3.81Å; W131-W145 HydrophobicContact CE3-CZ3 3.81Å; W131-W145 AromaticContact CH2-CE3 3.4Å; W131-W145 HydrophobicContact CH2-CE3 3.4Å; W131-W145 VanDerWaalsContact CH2-CE3 3.4Å; W131-W145 AromaticContact CH2-CZ3 3.41Å; W131-W145 HydrophobicContact CH2-CZ3 3.41Å; W131-W145 VanDerWaalsContact CH2-CZ3 3.41Å; W131-W145 HydrophobicContact CZ2-CD2 4.45Å; W131-W145 AromaticContact CZ2-CE3 3.51Å; W131-W145 HydrophobicContact CZ2-CE3 3.51Å; W131-W145 HydrophobicContact CZ2-CZ3 4.04Å; W131-W145 AromaticContact CZ3-CE3 3.54Å; W131-W145 HydrophobicContact CZ3-CE3 3.54Å; W131-W145 AromaticContact CZ3-CZ3 3.28Å; W131-W145 HydrophobicContact CZ3-CZ3 3.28Å; W131-V150 HydrophobicContact CH2-CG1 4.43Å; W131-V150 HydrophobicContact CZ2-CB 4.26Å; W131-V150 HydrophobicContact CZ2-CG1 3.98Å; W131-A151 HydrophobicContact CZ2-CB 4.22Å; W131-Q154 HydrophobicContact CH2-CG 4.34Å
132T98.4Very high96Very high74 Ų7456.7 Ų56.745%0.45430%0.302SS..EExtended strand (participates in β ladder)trans-100.7124.9165.6-61.10000108.4I122 A123 K125I122-T132 CarbonylContact C-O 3.56Å; I122-T132 WeakPolarHBondContact CA-O 3.49Å; I122-T132 WeakPolarHBondContact CG1-O 3.02Å; A123-T132 PolarHBondContact N-O 2.74Å; A123-T132 PolarHBondContact O-N 3.34Å; K125-T132 VanDerWaalsContact CE-OG1 3.24Å; K125-T132 WeakPolarHBondContact CE-OG1 3.33Å; K125-T132 WeakPolarHBondContact CG-OG1 3.3Å
133A97.9Very high96Very high17 Ų1764 Ų6414%0.1433%0.329CS..EExtended strand (participates in β ladder)trans-111.1132.1176.900000109A138 Q139 K142A133-A138 HydrophobicContact CB-CB 3.7Å; A133-Q139 HydrophobicContact CB-CG 4.32Å; A133-K142 HydrophobicContact CB-CB 4.25Å; A133-K142 HydrophobicContact CB-CD 4.16Å
134A96.8Very high95.9Very high62 Ų6268.9 Ų68.951%0.51235%0.345SS..SBendtrans-78.6-31.9-172.800000113.4D120 Y121D120-A134 HydrophobicContact CB-CB 4.31Å; D120-A134 WeakPolarHBondContact O-CB 3.04Å; Y121-A134 WeakPolarHBondContact O-CB 3.43Å; Y121-A134 PolarHBondContact O-N 3.5Å
135D92.2Very high95.8Very high80 Ų8070.6 Ų70.643%0.42835%0.35SS..SBendtrans-144.1-178.9-178.569.725.6000113.1A137 A138 Q139D135-A137 VanDerWaalsContact C-N 3.28Å; D135-A137 PolarHBondContact O-N 3.16Å; D135-A137 WeakPolarHBondContact OD1-CA 3.49Å; D135-A137 WeakPolarHBondContact OD1-CB 3.34Å; D135-A137 PolarHBondContact OD1-N 3.06Å; D135-A138 PolarHBondContact O-N 3.31Å; D135-A138 PolarHBondContact OD1-N 3.05Å; D135-Q139 WeakPolarHBondContact O-CG 3.49Å; D135-Q139 PolarHBondContact O-N 3.03Å
136M90.9Very high95.8Very high148 Ų14870.5 Ų70.573%0.72935%0.351SS*.Hα-helixtrans-65-28.4-179.6-69.5-58.6-63.400113.6
137A89.1Confident95.8Very high50 Ų5067.8 Ų67.841%0.41335%0.352SS..Hα-helixtrans-72.3-42.4175.200000110.4Y121 D135 Q139 I140Y121-A137 HydrophobicContact CE2-CB 4.38Å; Y121-A137 PolarHBondContact OH-O 3.25Å; D135-A137 VanDerWaalsContact C-N 3.28Å; D135-A137 PolarHBondContact O-N 3.16Å; D135-A137 WeakPolarHBondContact OD1-CA 3.49Å; D135-A137 WeakPolarHBondContact OD1-CB 3.34Å; D135-A137 PolarHBondContact OD1-N 3.06Å; A137-Q139 VanDerWaalsContact C-N 3.26Å; A137-Q139 PolarHBondContact O-N 2.95Å; A137-I140 WeakPolarHBondContact O-CB 3.29Å; A137-I140 PolarHBondContact O-N 3.17Å; A137-I140 VanDerWaalsContact O-N 3.1Å
138A93.4Very high95.8Very high0 Ų066.9 Ų66.90%036%0.355CS..Hα-helixtrans-63.1-29.8174.300000112.8Y121 A133 D135 I140 T141 K142Y121-A138 HydrophobicContact CD2-CB 3.83Å; Y121-A138 HydrophobicContact CE1-CB 4.4Å; Y121-A138 HydrophobicContact CE2-CB 3.68Å; Y121-A138 HydrophobicContact CG-CB 4.25Å; Y121-A138 WeakPolarHBondContact O-CB 3.27Å; A133-A138 HydrophobicContact CB-CB 3.7Å; D135-A138 PolarHBondContact O-N 3.31Å; D135-A138 PolarHBondContact OD1-N 3.05Å; A138-I140 PolarHBondContact O-N 2.84Å; A138-T141 PolarHBondContact O-N 3.17Å; A138-K142 WeakPolarHBondContact O-CB 3.37Å; A138-K142 PolarHBondContact O-N 3.44Å
139Q95.7Very high95.8Very high58 Ų5871.7 Ų71.727%0.27138%0.378SS..Hα-helixtrans-60.5-31.8173-68.7-67-20.700112.6A133 D135 A137 R143A133-Q139 HydrophobicContact CB-CG 4.32Å; D135-Q139 WeakPolarHBondContact O-CG 3.49Å; D135-Q139 PolarHBondContact O-N 3.03Å; A137-Q139 VanDerWaalsContact C-N 3.26Å; A137-Q139 PolarHBondContact O-N 2.95Å; Q139-R143 WeakPolarHBondContact O-CG 3.25Å; Q139-R143 PolarHBondContact O-N 2.89Å; Q139-R143 VanDerWaalsContact O-N 3.08Å
140I92.1Very high95.8Very high78 Ų7864.5 Ų64.540%0.435%0.353SS..Hα-helixtrans-66.6-47.2176.1-58.8171.6000109.6A137 A138 R143 K144A137-I140 WeakPolarHBondContact O-CB 3.29Å; A137-I140 PolarHBondContact O-N 3.17Å; A137-I140 VanDerWaalsContact O-N 3.1Å; A138-I140 PolarHBondContact O-N 2.84Å; I140-R143 PolarHBondContact O-N 3.35Å; I140-K144 WeakPolarHBondContact O-CG 3.07Å; I140-K144 PolarHBondContact O-N 2.91Å; I140-K144 VanDerWaalsContact O-N 3.16Å
141T93.3Very high95.8Very high29 Ų2963.6 Ų63.618%0.17835%0.347CS..Hα-helixtrans-61.8-45.1176.6-61.20000111.2Y121 I122 A138 R143 K144 W145Y121-T141 HydrophobicContact CE1-CG2 4.29Å; Y121-T141 PolarHBondContact OH-OG1 3.49Å; I122-T141 HydrophobicContact CD1-CG2 4.11Å; A138-T141 PolarHBondContact O-N 3.17Å; T141-R143 PolarHBondContact O-N 2.88Å; T141-K144 WeakPolarHBondContact O-CB 3.15Å; T141-K144 PolarHBondContact O-N 3.24Å; T141-K144 VanDerWaalsContact O-N 3.16Å; T141-W145 HydrophobicContact CG2-CD2 4.03Å; T141-W145 HydrophobicContact CG2-CG 4.33Å; T141-W145 HydrophobicContact CG2-CZ2 4.08Å; T141-W145 PolarHBondContact O-N 2.98Å
142K97.4Very high95.8Very high40 Ų4069.5 Ų69.517%0.17437%0.374CS..Hα-helixtrans-52.6-52.1175173.3171.9176.7173.70112.1I122 W131 A133 A138 K144 W145 E146I122-K142 HydrophobicContact CD1-CB 3.89Å; W131-K142 HydrophobicContact CB-CD 4.22Å; W131-K142 HydrophobicContact CB-CG 4.09Å; W131-K142 WeakPolarHBondContact O-CE 3.39Å; W131-K142 PolarHBondContact O-NZ 2.92Å; A133-K142 HydrophobicContact CB-CB 4.25Å; A133-K142 HydrophobicContact CB-CD 4.16Å; A138-K142 WeakPolarHBondContact O-CB 3.37Å; A138-K142 PolarHBondContact O-N 3.44Å; K142-K144 VanDerWaalsContact C-N 3.32Å; K142-K144 PolarHBondContact O-N 3.02Å; K142-W145 PolarHBondContact O-N 3.04Å; K142-E146 WeakPolarHBondContact CE-OE1 3.47Å; K142-E146 HydrophobicContact CG-CG 4.34Å; K142-E146 IonicContact NZ-OE1 3.11Å; K142-E146 WeakPolarHBondContact O-CB 3.35Å; K142-E146 WeakPolarHBondContact O-CG 3.35Å; K142-E146 PolarHBondContact O-N 3.3Å
143R97.8Very high95.7Very high158 Ų15872 Ų7260%0.59638%0.381SS*.Hα-helixtrans-60.6-40.1179.5-70171.3-168.2161.23.8112.4Q139 I140 T141 A147Q139-R143 WeakPolarHBondContact O-CG 3.25Å; Q139-R143 PolarHBondContact O-N 2.89Å; Q139-R143 VanDerWaalsContact O-N 3.08Å; I140-R143 PolarHBondContact O-N 3.35Å; T141-R143 PolarHBondContact O-N 2.88Å; R143-A147 WeakPolarHBondContact O-CB 3.33Å; R143-A147 PolarHBondContact O-N 3.32Å
144K95.8Very high95.7Very high132 Ų13273.1 Ų73.157%0.57438%0.383SS*.Hα-helixtrans-63.5-44.9176-71.9178.9177.6-177.70111.5I140 T141 K142 A147 A148I140-K144 WeakPolarHBondContact O-CG 3.07Å; I140-K144 PolarHBondContact O-N 2.91Å; I140-K144 VanDerWaalsContact O-N 3.16Å; T141-K144 WeakPolarHBondContact O-CB 3.15Å; T141-K144 PolarHBondContact O-N 3.24Å; T141-K144 VanDerWaalsContact O-N 3.16Å; K142-K144 VanDerWaalsContact C-N 3.32Å; K142-K144 PolarHBondContact O-N 3.02Å; K144-A147 PolarHBondContact O-N 3Å; K144-A148 VanDerWaalsContact O-CB 3.31Å; K144-A148 WeakPolarHBondContact O-CB 3.31Å; K144-A148 PolarHBondContact O-N 3.42Å
145W97.2Very high95.8Very high50 Ų5074 Ų7419%0.18937%0.373CS..Hα-helixtrans-70.7-36-178.9-76.310.8000113.1H112 Y114 I122 W131 T141 K142 A148 H149 V150H112-W145 AromaticContact CE1-CH2 3.89Å; H112-W145 AromaticContact CE1-CZ3 3.92Å; Y114-W145 AromaticContact CD2-CH2 3.85Å; Y114-W145 HydrophobicContact CD2-CH2 3.85Å; Y114-W145 AromaticContact CE2-CH2 3.47Å; Y114-W145 HydrophobicContact CE2-CH2 3.47Å; Y114-W145 VanDerWaalsContact CE2-CH2 3.47Å; Y114-W145 HydrophobicContact CE2-CZ2 4.28Å; Y114-W145 HydrophobicContact CE2-CZ3 4.39Å; I122-W145 HydrophobicContact CD1-CE3 4.01Å; I122-W145 HydrophobicContact CD1-CZ3 4.24Å; I122-W145 HydrophobicContact CG2-CH2 4.05Å; I122-W145 HydrophobicContact CG2-CZ3 3.83Å; W131-W145 AromaticContact CD2-CE3 3.88Å; W131-W145 HydrophobicContact CD2-CE3 3.88Å; W131-W145 HydrophobicContact CD2-CZ3 4.41Å; W131-W145 AromaticContact CE2-CE3 3.74Å; W131-W145 AromaticContact CE3-CE3 3.75Å; W131-W145 HydrophobicContact CE3-CE3 3.75Å; W131-W145 AromaticContact CE3-CZ3 3.81Å; W131-W145 HydrophobicContact CE3-CZ3 3.81Å; W131-W145 AromaticContact CH2-CE3 3.4Å; W131-W145 HydrophobicContact CH2-CE3 3.4Å; W131-W145 VanDerWaalsContact CH2-CE3 3.4Å; W131-W145 AromaticContact CH2-CZ3 3.41Å; W131-W145 HydrophobicContact CH2-CZ3 3.41Å; W131-W145 VanDerWaalsContact CH2-CZ3 3.41Å; W131-W145 HydrophobicContact CZ2-CD2 4.45Å; W131-W145 AromaticContact CZ2-CE3 3.51Å; W131-W145 HydrophobicContact CZ2-CE3 3.51Å; W131-W145 HydrophobicContact CZ2-CZ3 4.04Å; W131-W145 AromaticContact CZ3-CE3 3.54Å; W131-W145 HydrophobicContact CZ3-CE3 3.54Å; W131-W145 AromaticContact CZ3-CZ3 3.28Å; W131-W145 HydrophobicContact CZ3-CZ3 3.28Å; T141-W145 HydrophobicContact CG2-CD2 4.03Å; T141-W145 HydrophobicContact CG2-CG 4.33Å; T141-W145 HydrophobicContact CG2-CZ2 4.08Å; T141-W145 PolarHBondContact O-N 2.98Å; K142-W145 PolarHBondContact O-N 3.04Å; W145-A148 CarbonylContact O-C 3.52Å; W145-A148 PolarHBondContact O-N 3.46Å; W145-H149 PolarHBondContact O-N 2.86Å; W145-V150 HydrophobicContact CB-CB 3.97Å; W145-V150 HydrophobicContact CB-CG2 3.91Å; W145-V150 HydrophobicContact CD2-CB 4.47Å; W145-V150 HydrophobicContact CD2-CG1 4.23Å; W145-V150 HydrophobicContact CE3-CG1 4.41Å; W145-V150 HydrophobicContact CG-CB 4.12Å; W145-V150 HydrophobicContact CG-CG1 4.37Å; W145-V150 HydrophobicContact CG-CG2 3.87Å; W145-V150 PolarHBondContact O-N 2.84Å
146E98Very high96.1Very high86 Ų8673.4 Ų73.440%0.40238%0.38SS..Hα-helixtrans-65-46.2172.3-73.4174.4160.700110.9K142 A148 H149K142-E146 WeakPolarHBondContact CE-OE1 3.47Å; K142-E146 HydrophobicContact CG-CG 4.34Å; K142-E146 IonicContact NZ-OE1 3.11Å; K142-E146 WeakPolarHBondContact O-CB 3.35Å; K142-E146 WeakPolarHBondContact O-CG 3.35Å; K142-E146 PolarHBondContact O-N 3.3Å; E146-A148 PolarHBondContact O-N 3.02Å; E146-H149 PolarHBondContact O-N 2.87Å; E146-H149 VanDerWaalsContact O-N 3.16Å
147A97.8Very high96.4Very high80 Ų8069.2 Ų69.266%0.66136%0.356SS*.Hα-helixtrans-63.9-29.8176.700000113.3R143 K144R143-A147 WeakPolarHBondContact O-CB 3.33Å; R143-A147 PolarHBondContact O-N 3.32Å; K144-A147 PolarHBondContact O-N 3Å
148A97.5Very high96.8Very high58 Ų5866.8 Ų66.848%0.47934%0.336SS..THydrogen-bonded Turntrans-93.46.2177.900000113.8K144 W145 E146 V150K144-A148 VanDerWaalsContact O-CB 3.31Å; K144-A148 WeakPolarHBondContact O-CB 3.31Å; K144-A148 PolarHBondContact O-N 3.42Å; W145-A148 CarbonylContact O-C 3.52Å; W145-A148 PolarHBondContact O-N 3.46Å; E146-A148 PolarHBondContact O-N 3.02Å; A148-V150 HydrophobicContact CB-CG2 4.03Å; A148-V150 PolarHBondContact O-N 3.05Å; A148-V150 VanDerWaalsContact O-N 3.17Å
149H97Very high97.1Very high107 Ų10770.5 Ų70.550%0.49535%0.354SS..THydrogen-bonded Turntrans53.933.6179.7-62.8-92.7000114.2W145 E146 A151 E152W145-H149 PolarHBondContact O-N 2.86Å; E146-H149 PolarHBondContact O-N 2.87Å; E146-H149 VanDerWaalsContact O-N 3.16Å; H149-A151 PolarHBondContact O-N 2.86Å; H149-E152 HydrophobicContact CB-CG 4.45Å; H149-E152 IonicContact CE1-OE1 2.71Å; H149-E152 IonicContact CG-OE1 3.77Å; H149-E152 IonicContact ND1-OE1 3.16Å; H149-E152 PolarHBondContact ND1-OE1 3.16Å; H149-E152 WeakPolarHBondContact O-CB 3.41Å; H149-E152 PolarHBondContact O-N 3Å
150V97.5Very high97.2Very high20 Ų2068.9 Ų68.912%0.12135%0.352CS..Hα-helixtrans-60.2-32.7-176.1177.60000111.8W131 W145 A148 E152 Q153 Q154W131-V150 HydrophobicContact CH2-CG1 4.43Å; W131-V150 HydrophobicContact CZ2-CB 4.26Å; W131-V150 HydrophobicContact CZ2-CG1 3.98Å; W145-V150 HydrophobicContact CB-CB 3.97Å; W145-V150 HydrophobicContact CB-CG2 3.91Å; W145-V150 HydrophobicContact CD2-CB 4.47Å; W145-V150 HydrophobicContact CD2-CG1 4.23Å; W145-V150 HydrophobicContact CE3-CG1 4.41Å; W145-V150 HydrophobicContact CG-CB 4.12Å; W145-V150 HydrophobicContact CG-CG1 4.37Å; W145-V150 HydrophobicContact CG-CG2 3.87Å; W145-V150 PolarHBondContact O-N 2.84Å; A148-V150 HydrophobicContact CB-CG2 4.03Å; A148-V150 PolarHBondContact O-N 3.05Å; A148-V150 VanDerWaalsContact O-N 3.17Å; V150-E152 VanDerWaalsContact C-N 3.26Å; V150-E152 PolarHBondContact O-N 2.61Å; V150-Q153 PolarHBondContact O-N 3.16Å; V150-Q154 HydrophobicContact CG1-CG 4.13Å; V150-Q154 WeakPolarHBondContact O-CG 3.47Å; V150-Q154 PolarHBondContact O-N 2.84Å
151A98.1Very high97.4Very high7 Ų769 Ų696%0.05836%0.357CS..Hα-helixtrans-59.9-35.6177.700000112.6L124 W131 H149 Q154 R155L124-A151 HydrophobicContact CD1-CB 4.01Å; W131-A151 HydrophobicContact CZ2-CB 4.22Å; H149-A151 PolarHBondContact O-N 2.86Å; A151-Q154 PolarHBondContact O-N 2.85Å; A151-R155 WeakPolarHBondContact O-CB 3.33Å; A151-R155 PolarHBondContact O-N 2.82Å
152E97.8Very high97.7Very high125 Ų12567.7 Ų67.758%0.58435%0.349SS*.Hα-helixtrans-67.8-40.3179.5-64.6173.5-156.800111.4H149 V150 R155 A156H149-E152 HydrophobicContact CB-CG 4.45Å; H149-E152 IonicContact CE1-OE1 2.71Å; H149-E152 IonicContact CG-OE1 3.77Å; H149-E152 IonicContact ND1-OE1 3.16Å; H149-E152 PolarHBondContact ND1-OE1 3.16Å; H149-E152 WeakPolarHBondContact O-CB 3.41Å; H149-E152 PolarHBondContact O-N 3Å; V150-E152 VanDerWaalsContact C-N 3.26Å; V150-E152 PolarHBondContact O-N 2.61Å; E152-R155 PolarHBondContact O-N 2.9Å; E152-A156 WeakPolarHBondContact O-CB 3.31Å; E152-A156 PolarHBondContact O-N 2.89Å
153Q96.3Very high97.7Very high128 Ų12866 Ų6660%0.59834%0.342SS*.Hα-helixtrans-64.6-46.6175.2-62.7177.5-2.100111.3V150 R155 A156 Y157V150-Q153 PolarHBondContact O-N 3.16Å; Q153-R155 VanDerWaalsContact C-N 3.34Å; Q153-R155 PolarHBondContact O-N 3.43Å; Q153-A156 PolarHBondContact O-N 3.48Å; Q153-Y157 PolarHBondContact O-N 3.38Å; Q153-Y157 VanDerWaalsContact O-N 3.09Å
154Q97.8Very high97.8Very high40 Ų4063 Ų6319%0.18734%0.338CS..Hα-helixtrans-63.6-42.1178-64.7-53.3-37.800111.2H112 L124 W131 V150 A151 A156 Y157 L158H112-Q154 PolarHBondContact CD2-OE1 2.9Å; L124-Q154 HydrophobicContact CD2-CB 4.1Å; W131-Q154 HydrophobicContact CH2-CG 4.34Å; V150-Q154 HydrophobicContact CG1-CG 4.13Å; V150-Q154 WeakPolarHBondContact O-CG 3.47Å; V150-Q154 PolarHBondContact O-N 2.84Å; A151-Q154 PolarHBondContact O-N 2.85Å; Q154-A156 PolarHBondContact O-N 3.49Å; Q154-Y157 PolarHBondContact O-N 3.49Å; Q154-L158 VanDerWaalsContact O-CB 3.31Å; Q154-L158 WeakPolarHBondContact O-CB 3.45Å; Q154-L158 WeakPolarHBondContact O-CG 3.44Å; Q154-L158 PolarHBondContact O-N 3.35Å
155R98.3Very high97.8Very high79 Ų7957.4 Ų57.430%0.29832%0.318SS..Hα-helixtrans-59.9-46.4175.7-176.5174.9179-137.4-18.6112.1L128 A151 E152 Q153 Y157 L158 E159L128-R155 HydrophobicContact CB-CB 4.08Å; L128-R155 HydrophobicContact CB-CG 3.89Å; L128-R155 HydrophobicContact CD1-CG 4.09Å; A151-R155 WeakPolarHBondContact O-CB 3.33Å; A151-R155 PolarHBondContact O-N 2.82Å; E152-R155 PolarHBondContact O-N 2.9Å; Q153-R155 VanDerWaalsContact C-N 3.34Å; Q153-R155 PolarHBondContact O-N 3.43Å; R155-Y157 VanDerWaalsContact C-N 3.32Å; R155-Y157 PolarHBondContact O-N 2.84Å; R155-L158 PolarHBondContact O-N 3.29Å; R155-E159 HydrophobicContact CG-CG 4.14Å; R155-E159 IonicContact CZ-OE1 2.79Å; R155-E159 IonicContact CZ-OE2 3.46Å; R155-E159 IonicContact NE-OE1 3.03Å; R155-E159 PolarHBondContact NE-OE1 3.39Å; R155-E159 IonicContact NE-OE2 3.24Å; R155-E159 PolarHBondContact NE-OE2 3.49Å; R155-E159 IonicContact NH2-OE1 2.72Å; R155-E159 PolarHBondContact NH2-OE1 2.88Å; R155-E159 IonicContact NH2-OE2 3.15Å; R155-E159 PolarHBondContact NH2-OE2 3.36Å; R155-E159 VanDerWaalsContact NH2-OE2 3.16Å; R155-E159 WeakPolarHBondContact O-CB 3.16Å; R155-E159 PolarHBondContact O-N 2.97Å
156A98.3Very high97.9Very high68 Ų6855 Ų5556%0.56231%0.309SS*.Hα-helixtrans-60.4-41.4178.300000112.2E152 Q153 Q154 G160E152-A156 WeakPolarHBondContact O-CB 3.31Å; E152-A156 PolarHBondContact O-N 2.89Å; Q153-A156 PolarHBondContact O-N 3.48Å; Q154-A156 PolarHBondContact O-N 3.49Å; A156-G160 PolarHBondContact O-N 2.87Å; A156-G160 VanDerWaalsContact O-N 3.14Å
157Y97.8Very high97.9Very high60 Ų6056.3 Ų56.324%0.23531%0.31CS..Iπ-helixtrans-65.4-48.5174.4174.4-94.8000112.1F97 Q153 Q154 R155 G160 T161 C162F97-Y157 AromaticContact CD2-CE1 3.81Å; F97-Y157 HydrophobicContact CD2-CE1 3.81Å; F97-Y157 AromaticContact CE2-CE1 3.67Å; F97-Y157 HydrophobicContact CE2-CE1 3.67Å; F97-Y157 AromaticContact CE2-CZ 3.92Å; Q153-Y157 PolarHBondContact O-N 3.38Å; Q153-Y157 VanDerWaalsContact O-N 3.09Å; Q154-Y157 PolarHBondContact O-N 3.49Å; R155-Y157 VanDerWaalsContact C-N 3.32Å; R155-Y157 PolarHBondContact O-N 2.84Å; Y157-G160 CarbonylContact O-C 3.6Å; Y157-G160 PolarHBondContact O-N 3.46Å; Y157-T161 HydrophobicContact CD2-CG2 4Å; Y157-T161 HydrophobicContact CE2-CG2 3.76Å; Y157-T161 PolarHBondContact O-N 3.25Å; Y157-T161 VanDerWaalsContact O-N 3.1Å; Y157-C162 HydrophobicContact CD1-CB 4.3Å; Y157-C162 HydrophobicContact CE1-CB 3.89Å; Y157-C162 WeakPolarHBondContact O-CB 3.48Å; Y157-C162 PolarHBondContact O-N 2.97Å
158L98.6Very high97.8Very high0 Ų058.4 Ų58.40%030%0.301CS..Iπ-helixtrans-69-40.5-174-69.8170.8000113G98 F107 L124 L128 Q154 R155 V163G98-L158 VanDerWaalsContact O-CD2 3.25Å; G98-L158 WeakPolarHBondContact O-CD2 3.33Å; F107-L158 HydrophobicContact CE2-CB 4.45Å; F107-L158 WeakPolarHBondContact CE2-O 3.33Å; L124-L158 HydrophobicContact CD2-CD1 3.97Å; L128-L158 HydrophobicContact CD2-CD1 4.14Å; Q154-L158 VanDerWaalsContact O-CB 3.31Å; Q154-L158 WeakPolarHBondContact O-CB 3.45Å; Q154-L158 WeakPolarHBondContact O-CG 3.44Å; Q154-L158 PolarHBondContact O-N 3.35Å; R155-L158 PolarHBondContact O-N 3.29Å; L158-V163 WeakPolarHBondContact O-CG2 3.3Å
159E98.4Very high97.8Very high77 Ų7756.2 Ų56.236%0.3628%0.28SS..Iπ-helixtrans-79.9-22.3178.2-68-17817700112.7F107 L128 R155F107-E159 HydrophobicContact CD1-CG 4.15Å; F107-E159 HydrophobicContact CE1-CG 3.98Å; F107-E159 HydrophobicContact CE2-CG 4.38Å; F107-E159 HydrophobicContact CG-CG 4.42Å; F107-E159 HydrophobicContact CZ-CG 4.09Å; L128-E159 HydrophobicContact CD1-CG 4.06Å; R155-E159 HydrophobicContact CG-CG 4.14Å; R155-E159 IonicContact CZ-OE1 2.79Å; R155-E159 IonicContact CZ-OE2 3.46Å; R155-E159 IonicContact NE-OE1 3.03Å; R155-E159 PolarHBondContact NE-OE1 3.39Å; R155-E159 IonicContact NE-OE2 3.24Å; R155-E159 PolarHBondContact NE-OE2 3.49Å; R155-E159 IonicContact NH2-OE1 2.72Å; R155-E159 PolarHBondContact NH2-OE1 2.88Å; R155-E159 IonicContact NH2-OE2 3.15Å; R155-E159 PolarHBondContact NH2-OE2 3.36Å; R155-E159 VanDerWaalsContact NH2-OE2 3.16Å; R155-E159 WeakPolarHBondContact O-CB 3.16Å; R155-E159 PolarHBondContact O-N 2.97Å
160G98.2Very high97.8Very high24 Ų2451.8 Ų51.825%0.24726%0.26CS..Iπ-helixtrans-111-91.9-177.100000112.9A156 Y157 C162 V163 D164A156-G160 PolarHBondContact O-N 2.87Å; A156-G160 VanDerWaalsContact O-N 3.14Å; Y157-G160 CarbonylContact O-C 3.6Å; Y157-G160 PolarHBondContact O-N 3.46Å; G160-C162 VanDerWaalsContact C-N 3.27Å; G160-C162 PolarHBondContact O-N 3.29Å; G160-C162 VanDerWaalsContact O-N 3.14Å; G160-V163 PolarHBondContact O-N 2.81Å; G160-D164 PolarHBondContact O-N 2.79Å
161T97.6Very high97.8Very high82 Ų8256.6 Ų56.650%0.50328%0.281SS..Iπ-helixtrans-52-40.7-172-52.90000113.7Y157 G165Y157-T161 HydrophobicContact CD2-CG2 4Å; Y157-T161 HydrophobicContact CE2-CG2 3.76Å; Y157-T161 PolarHBondContact O-N 3.25Å; Y157-T161 VanDerWaalsContact O-N 3.1Å; T161-G165 PolarHBondContact O-N 3.46Å
162C98.4Very high97.7Very high0 Ų058.8 Ų58.80%029%0.292CS..Hα-helixtrans-64.4-46178-175.50000111.6M4 C99 Y157 G160 G165 L166M4-C162 HydrophobicContact CE-CB 4.17Å; M4-C162 WeakPolarHBondContact CE-O 3.48Å; M4-C162 VanDerWaalsContact CE-SG 3.52Å; C99-C162 HydrophobicContact CB-CB 3.88Å; C99-C162 WeakPolarHBondContact CB-SG 3.37Å; C99-C162 PolarHBondContact N-SG 2.61Å; C99-C162 WeakPolarHBondContact SG-CB 3.47Å; C99-C162 PolarHBondContact SG-O 2.93Å; C99-C162 CovalentContact SG-SG 2.04Å; C99-C162 PolarHBondContact SG-SG 2.89Å; Y157-C162 HydrophobicContact CD1-CB 4.3Å; Y157-C162 HydrophobicContact CE1-CB 3.89Å; Y157-C162 WeakPolarHBondContact O-CB 3.48Å; Y157-C162 PolarHBondContact O-N 2.97Å; G160-C162 VanDerWaalsContact C-N 3.27Å; G160-C162 PolarHBondContact O-N 3.29Å; G160-C162 VanDerWaalsContact O-N 3.14Å; C162-G165 PolarHBondContact O-N 2.91Å; C162-L166 WeakPolarHBondContact O-CB 3.48Å; C162-L166 PolarHBondContact O-N 2.92Å
163V98.6Very high97.6Very high4 Ų452.9 Ų52.92%0.02427%0.265CS..Hα-helixtrans-65.3-44179.3172.60000110.9V101 F107 L158 G160 L166 R167V101-V163 HydrophobicContact CG1-CB 4.42Å; V101-V163 HydrophobicContact CG1-CG1 3.97Å; V101-V163 HydrophobicContact CG1-CG2 4.06Å; F107-V163 HydrophobicContact CB-CG2 4.03Å; F107-V163 HydrophobicContact CD2-CG2 3.65Å; F107-V163 HydrophobicContact CG-CG2 4.32Å; L158-V163 WeakPolarHBondContact O-CG2 3.3Å; G160-V163 PolarHBondContact O-N 2.81Å; V163-L166 PolarHBondContact O-N 2.93Å; V163-R167 WeakPolarHBondContact O-CG 3.2Å; V163-R167 PolarHBondContact O-N 3.41Å
164D98Very high97.5Very high96 Ų9651.9 Ų51.951%0.51326%0.258SS..Hα-helixtrans-65.2-42.8179-69.5-24000111.5G160 R167 R168G160-D164 PolarHBondContact O-N 2.79Å; D164-R167 PolarHBondContact O-N 2.94Å; D164-R167 IonicContact OD1-NH1 3.8Å; D164-R168 WeakPolarHBondContact O-CB 3.47Å; D164-R168 PolarHBondContact O-N 3.02Å
165G97.1Very high97.3Very high15 Ų1558.6 Ų58.616%0.15529%0.29CS..Hα-helixtrans-60.5-48173.500000112.3T161 C162 R167 R168 Y169T161-G165 PolarHBondContact O-N 3.46Å; C162-G165 PolarHBondContact O-N 2.91Å; G165-R167 PolarHBondContact O-N 3.14Å; G165-R168 WeakPolarHBondContact O-CB 3.33Å; G165-R168 PolarHBondContact O-N 3.43Å; G165-Y169 WeakPolarHBondContact O-CD2 3.26Å; G165-Y169 PolarHBondContact O-N 3.45Å
166L98.3Very high97.1Very high0 Ų057 Ų570%029%0.289CS..Hα-helixtrans-60.5-45178.1175.453.4000111.8H2 M4 V27 V101 C162 V163 R168 Y169 L170H2-L166 HydrophobicContact CB-CD1 4.38Å; H2-L166 HydrophobicContact CB-CD2 4.46Å; M4-L166 HydrophobicContact CB-CB 4.05Å; M4-L166 HydrophobicContact CB-CD1 4.03Å; M4-L166 HydrophobicContact CB-CD2 4.16Å; M4-L166 HydrophobicContact CB-CG 4.29Å; M4-L166 HydrophobicContact CE-CB 4.4Å; V27-L166 HydrophobicContact CG1-CD1 3.58Å; V27-L166 HydrophobicContact CG2-CD1 4.24Å; V101-L166 HydrophobicContact CB-CD2 4.34Å; V101-L166 HydrophobicContact CG1-CD2 3.96Å; V101-L166 HydrophobicContact CG2-CD2 3.58Å; V101-L166 HydrophobicContact CG2-CG 4.2Å; C162-L166 WeakPolarHBondContact O-CB 3.48Å; C162-L166 PolarHBondContact O-N 2.92Å; V163-L166 PolarHBondContact O-N 2.93Å; L166-R168 VanDerWaalsContact C-N 3.33Å; L166-R168 PolarHBondContact O-N 3.22Å; L166-Y169 PolarHBondContact O-N 3.42Å; L166-L170 HydrophobicContact CD1-CD1 3.83Å; L166-L170 HydrophobicContact CD1-CD2 4.42Å; L166-L170 HydrophobicContact CD1-CG 3.85Å; L166-L170 HydrophobicContact CG-CD1 3.95Å; L166-L170 HydrophobicContact CG-CG 4.43Å; L166-L170 WeakPolarHBondContact O-CB 3.36Å; L166-L170 VanDerWaalsContact O-CG 3.27Å; L166-L170 WeakPolarHBondContact O-CG 3.41Å; L166-L170 PolarHBondContact O-N 3.26Å
167R97.6Very high96.9Very high112 Ų11254 Ų5442%0.42326%0.263SS..Hα-helixtrans-59.7-44.2175.8-73.6173.5-177.6169.9-0.9111.9G105 V163 D164 G165 L170 E171G105-R167 VanDerWaalsContact O-CZ 3.22Å; G105-R167 PolarHBondContact O-NE 3.43Å; G105-R167 PolarHBondContact O-NH2 2.98Å; V163-R167 WeakPolarHBondContact O-CG 3.2Å; V163-R167 PolarHBondContact O-N 3.41Å; D164-R167 PolarHBondContact O-N 2.94Å; D164-R167 IonicContact OD1-NH1 3.8Å; G165-R167 PolarHBondContact O-N 3.14Å; R167-L170 PolarHBondContact O-N 2.91Å; R167-E171 PolarHBondContact O-N 3.41Å; R167-E171 VanDerWaalsContact O-N 3.11Å
168R96.7Very high96.6Very high125 Ų12555.3 Ų55.347%0.47227%0.272SS..Hα-helixtrans-59.9-46.1176.3-177.8-179.3-176.5-163.9-5.7111.3E54 D164 G165 L166 E171 N172E54-R168 VanDerWaalsContact CD-CZ 3.44Å; E54-R168 IonicContact OE1-CZ 2.71Å; E54-R168 IonicContact OE1-NE 3.32Å; E54-R168 PolarHBondContact OE1-NE 3.45Å; E54-R168 IonicContact OE1-NH1 3.61Å; E54-R168 PolarHBondContact OE1-NH1 2.92Å; E54-R168 IonicContact OE1-NH2 3Å; E54-R168 PolarHBondContact OE1-NH2 3.3Å; E54-R168 IonicContact OE2-CZ 2.69Å; E54-R168 IonicContact OE2-NH1 3.16Å; E54-R168 PolarHBondContact OE2-NH1 3.43Å; E54-R168 VanDerWaalsContact OE2-NH1 3.15Å; E54-R168 IonicContact OE2-NH2 2.79Å; E54-R168 PolarHBondContact OE2-NH2 3.11Å; D164-R168 WeakPolarHBondContact O-CB 3.47Å; D164-R168 PolarHBondContact O-N 3.02Å; G165-R168 WeakPolarHBondContact O-CB 3.33Å; G165-R168 PolarHBondContact O-N 3.43Å; L166-R168 VanDerWaalsContact C-N 3.33Å; L166-R168 PolarHBondContact O-N 3.22Å; R168-E171 PolarHBondContact O-N 3.32Å; R168-N172 WeakPolarHBondContact O-CB 3.38Å; R168-N172 PolarHBondContact O-N 3.33Å; R168-N172 PolarHBondContact O-OD1 3.46Å
169Y97.5Very high96.4Very high12 Ų1259.1 Ų59.15%0.04729%0.286CS..Hα-helixtrans-68.1-36.4-179.7-60.7-23.1000112.9M4 V27 F32 W50 I51 Y58 G165 L166 E171 N172 G173 L177M4-Y169 HydrophobicContact SD-CD2 3.7Å; M4-Y169 HydrophobicContact SD-CE2 3.59Å; M4-Y169 VanDerWaalsContact SD-CE2 3.59Å; V27-Y169 HydrophobicContact CG2-CD2 4.08Å; F32-Y169 HydrophobicContact CE2-CD2 4.16Å; F32-Y169 AromaticContact CE2-CE2 3.68Å; F32-Y169 HydrophobicContact CE2-CE2 3.68Å; F32-Y169 HydrophobicContact CZ-CD2 4.27Å; F32-Y169 AromaticContact CZ-CE2 3.9Å; F32-Y169 HydrophobicContact CZ-CE2 3.9Å; W50-Y169 HydrophobicContact CH2-CG 4.38Å; W50-Y169 HydrophobicContact CZ3-CD1 4.04Å; W50-Y169 HydrophobicContact CZ3-CD2 4.37Å; W50-Y169 AromaticContact CZ3-CG 3.76Å; W50-Y169 HydrophobicContact CZ3-CG 3.76Å; I51-Y169 HydrophobicContact CD1-CD1 3.79Å; I51-Y169 HydrophobicContact CD1-CE1 3.43Å; I51-Y169 VanDerWaalsContact CD1-CE1 3.43Å; Y58-Y169 WeakPolarHBondContact CE2-OH 3.36Å; Y58-Y169 PolarHBondContact OH-OH 2.89Å; G165-Y169 WeakPolarHBondContact O-CD2 3.26Å; G165-Y169 PolarHBondContact O-N 3.45Å; L166-Y169 PolarHBondContact O-N 3.42Å; Y169-E171 VanDerWaalsContact C-N 3.3Å; Y169-E171 PolarHBondContact O-N 3.15Å; Y169-N172 PolarHBondContact O-N 2.81Å; Y169-G173 WeakPolarHBondContact O-CA 3.36Å; Y169-G173 PolarHBondContact O-N 3.13Å; Y169-L177 WeakPolarHBondContact O-CD1 3.41Å
170L97.1Very high96.3Very high13 Ų1358 Ų587%0.06828%0.284CS..Hα-helixtrans-64.5-33.7174-72.7168.4000112.9H2 V27 L166 R167 K174 L177 Q178H2-L170 HydrophobicContact CB-CD1 3.66Å; H2-L170 HydrophobicContact CB-CD2 4.02Å; H2-L170 HydrophobicContact CB-CG 4.41Å; H2-L170 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L170 HydrophobicContact CG1-CD2 4.07Å; L166-L170 HydrophobicContact CD1-CD1 3.83Å; L166-L170 HydrophobicContact CD1-CD2 4.42Å; L166-L170 HydrophobicContact CD1-CG 3.85Å; L166-L170 HydrophobicContact CG-CD1 3.95Å; L166-L170 HydrophobicContact CG-CG 4.43Å; L166-L170 WeakPolarHBondContact O-CB 3.36Å; L166-L170 VanDerWaalsContact O-CG 3.27Å; L166-L170 WeakPolarHBondContact O-CG 3.41Å; L166-L170 PolarHBondContact O-N 3.26Å; R167-L170 PolarHBondContact O-N 2.91Å; L170-K174 VanDerWaalsContact O-CA 3.22Å; L170-K174 WeakPolarHBondContact O-CA 3.45Å; L170-K174 WeakPolarHBondContact O-CB 3.33Å; L170-K174 PolarHBondContact O-N 3.32Å; L170-K174 VanDerWaalsContact O-N 3.15Å; L170-L177 HydrophobicContact CD2-CB 4.13Å; L170-L177 HydrophobicContact CD2-CD1 4.33Å; L170-Q178 PolarHBondContact O-NE2 3.44Å
171E96.5Very high96.2Very high122 Ų12259.2 Ų59.257%0.5729%0.285SS*.Hα-helixtrans-74.1-48.9174.1-171.559.2-15100110.9R167 R168 Y169 G173 K174R167-E171 PolarHBondContact O-N 3.41Å; R167-E171 VanDerWaalsContact O-N 3.11Å; R168-E171 PolarHBondContact O-N 3.32Å; Y169-E171 VanDerWaalsContact C-N 3.3Å; Y169-E171 PolarHBondContact O-N 3.15Å; E171-G173 VanDerWaalsContact C-N 3.29Å; E171-G173 PolarHBondContact O-N 3.1Å; E171-K174 WeakPolarHBondContact O-CB 3.4Å; E171-K174 PolarHBondContact O-N 3.09Å
172N96.7Very high96.3Very high52 Ų5258.5 Ų58.528%0.27828%0.282SS..Hα-helixtrans-56.3-42.2177.2-78.23.4000112.9W50 Q53 E54 R168 Y169W50-N172 WeakPolarHBondContact CB-O 3.46Å; Q53-N172 PolarHBondContact NE2-ND2 3.15Å; E54-N172 PolarHBondContact OE1-ND2 3.26Å; R168-N172 WeakPolarHBondContact O-CB 3.38Å; R168-N172 PolarHBondContact O-N 3.33Å; R168-N172 PolarHBondContact O-OD1 3.46Å; Y169-N172 PolarHBondContact O-N 2.81Å
173G96.1Very high96.2Very high2 Ų258.9 Ų58.92%0.02129%0.285CS..THydrogen-bonded Turntrans-103.319.2-175.900000114Y169 E171 E175 T176 L177Y169-G173 WeakPolarHBondContact O-CA 3.36Å; Y169-G173 PolarHBondContact O-N 3.13Å; E171-G173 VanDerWaalsContact C-N 3.29Å; E171-G173 PolarHBondContact O-N 3.1Å; G173-E175 VanDerWaalsContact C-N 3.29Å; G173-E175 PolarHBondContact O-N 2.87Å; G173-E175 VanDerWaalsContact O-N 3.15Å; G173-T176 PolarHBondContact O-N 2.85Å; G173-L177 PolarHBondContact O-N 3Å
174K95Very high96.2Very high107 Ų10766.3 Ų66.347%0.46532%0.317SS..Hα-helixtrans-48.8-45.3-170.9-176.9173.7-174170.80114.3L170 E171 T176 Q178L170-K174 VanDerWaalsContact O-CA 3.22Å; L170-K174 WeakPolarHBondContact O-CA 3.45Å; L170-K174 WeakPolarHBondContact O-CB 3.33Å; L170-K174 PolarHBondContact O-N 3.32Å; L170-K174 VanDerWaalsContact O-N 3.15Å; E171-K174 WeakPolarHBondContact O-CB 3.4Å; E171-K174 PolarHBondContact O-N 3.09Å; K174-T176 PolarHBondContact O-N 2.89Å; K174-Q178 WeakPolarHBondContact O-CB 3.49Å; K174-Q178 PolarHBondContact O-N 2.81Å; K174-Q178 VanDerWaalsContact O-N 3.13Å
175E93.1Very high96.2Very high180 Ų18063.5 Ų63.584%0.84130%0.303SS*.Hα-helixtrans-65.1-23.7-180-63-174.8166.400113.6G173G173-E175 VanDerWaalsContact C-N 3.29Å; G173-E175 PolarHBondContact O-N 2.87Å; G173-E175 VanDerWaalsContact O-N 3.15Å
176T92.8Very high96.1Very high47 Ų4766.5 Ų66.529%0.28831%0.313SS..Hα-helixtrans-103-42.9-178.2-53.90000112.5G173 K174 R179G173-T176 PolarHBondContact O-N 2.85Å; K174-T176 PolarHBondContact O-N 2.89Å; T176-R179 WeakPolarHBondContact O-CD 3.34Å; T176-R179 VanDerWaalsContact O-CG 3.29Å; T176-R179 WeakPolarHBondContact O-CG 3.16Å; T176-R179 PolarHBondContact O-NE 3.49Å
177L94.1Very high96Very high4 Ų468.1 Ų68.12%0.02132%0.321CS..Hα-helixtrans-86.1-26.5-172.4-63.1172.2000113V27 T30 W50 Y169 L170 G173V27-L177 HydrophobicContact CB-CD1 4.27Å; V27-L177 HydrophobicContact CB-CD2 4.12Å; V27-L177 HydrophobicContact CG1-CD1 3.89Å; V27-L177 HydrophobicContact CG1-CD2 4.08Å; T30-L177 HydrophobicContact CG2-CD2 4.1Å; W50-L177 HydrophobicContact CD2-CD1 4.4Å; W50-L177 HydrophobicContact CH2-CD1 4.24Å; W50-L177 HydrophobicContact CZ2-CD1 3.81Å; W50-L177 HydrophobicContact CZ2-CD2 4.02Å; W50-L177 HydrophobicContact CZ2-CG 4.3Å; Y169-L177 WeakPolarHBondContact O-CD1 3.41Å; L170-L177 HydrophobicContact CD2-CB 4.13Å; L170-L177 HydrophobicContact CD2-CD1 4.33Å; G173-L177 PolarHBondContact O-N 3Å
178Q92.8Very high95.9Very high87 Ų8764.5 Ų64.541%0.40731%0.311SS..SBendtrans-106.314.8178.3-55.8-179.338.900111.9L170 K174L170-Q178 PolarHBondContact O-NE2 3.44Å; K174-Q178 WeakPolarHBondContact O-CB 3.49Å; K174-Q178 PolarHBondContact O-N 2.81Å; K174-Q178 VanDerWaalsContact O-N 3.13Å
179R94.6Very high95.8Very high80 Ų8061.3 Ų61.330%0.30230%0.302SS..  trans-79.4158.7171.781.3-172.2172.4177.94.4110.1T176 D181 Y207T176-R179 WeakPolarHBondContact O-CD 3.34Å; T176-R179 VanDerWaalsContact O-CG 3.29Å; T176-R179 WeakPolarHBondContact O-CG 3.16Å; T176-R179 PolarHBondContact O-NE 3.49Å; R179-D181 IonicContact CZ-OD2 2.73Å; R179-D181 IonicContact NE-OD2 3.06Å; R179-D181 PolarHBondContact NE-OD2 3.09Å; R179-Y207 HydrophobicContact CG-CD1 3.82Å; R179-Y207 HydrophobicContact CG-CE1 4.21Å; R179-Y207 WeakPolarHBondContact O-CD1 3.22Å
180T95.5Very high95.6Very high53 Ų5364.4 Ų64.433%0.32532%0.316SS..  trans-136.8114.6170.9-30.40000108.7Y207 E262T180-Y207 WeakPolarHBondContact CA-O 3.39Å; T180-Y207 WeakPolarHBondContact CG2-O 3.5Å; T180-E262 HydrophobicContact CG2-CB 4.05Å; T180-E262 HydrophobicContact CG2-CG 4.21Å
181D96.9Very high95.4Very high50 Ų5068.5 Ų68.527%0.26734%0.344SS..BIsolated β-bridgetrans-102.5115.1-179-63.9-37.4000108.1R179 F206 Y207 H261R179-D181 IonicContact CZ-OD2 2.73Å; R179-D181 IonicContact NE-OD2 3.06Å; R179-D181 PolarHBondContact NE-OD2 3.09Å; D181-F206 VanDerWaalsContact O-CA 3.27Å; D181-F206 WeakPolarHBondContact O-CA 3.41Å; D181-F206 WeakPolarHBondContact O-CB 3.16Å; D181-Y207 PolarHBondContact N-O 2.86Å; D181-Y207 PolarHBondContact O-N 2.88Å; D181-Y207 VanDerWaalsContact O-N 3.14Å; D181-H261 PolarHBondContact O-CE1 3.5Å
182P98Very high95.3Very high67 Ų6767.3 Ų67.344%0.43534%0.34SS..  trans-67.9145.8-179.426-32.9000111.6K184 L264P182-K184 PolarHBondContact O-N 2.81Å; P182-L264 HydrophobicContact CB-CD2 3.92Å
183P98.3Very high95.1Very high9 Ų967.3 Ų67.36%0.05834%0.344CS..  trans-65.1132.917827.2-34.9000111.9T185 A203 F206 I211 V259 H261 L264P183-T185 HydrophobicContact CB-CG2 4.13Å; P183-T185 HydrophobicContact CG-CG2 4.29Å; P183-T185 PolarHBondContact O-N 3.5Å; P183-A203 HydrophobicContact CB-CB 3.84Å; P183-F206 HydrophobicContact CB-CB 3.86Å; P183-F206 HydrophobicContact CB-CD1 3.93Å; P183-F206 HydrophobicContact CB-CG 4.16Å; P183-I211 HydrophobicContact CB-CD1 4.04Å; P183-I211 HydrophobicContact CG-CD1 4.06Å; P183-V259 HydrophobicContact CG-CG1 3.94Å; P183-H261 HydrophobicContact CG-CB 4.15Å; P183-L264 HydrophobicContact CG-CD1 3.88Å; P183-L264 HydrophobicContact CG-CD2 4.4Å; P183-L264 HydrophobicContact CG-CG 4.21Å
184K98.1Very high94.8Very high159 Ų15974.3 Ų74.369%0.69138%0.381SS*.EExtended strand (participates in β ladder)trans-79.2109.1164.1-65.3173.9-174.2168.40108P182 L204P182-K184 PolarHBondContact O-N 2.81Å; K184-L204 PolarHBondContact N-O 2.7Å; K184-L204 PolarHBondContact O-N 3.36Å
185T97.6Very high94.7Very high37 Ų3776 Ų7623%0.22739%0.39CS..EExtended strand (participates in β ladder)trans-104.3141.6-174.759.10000112.7P183 W202 A203 V259 L268 L270P183-T185 HydrophobicContact CB-CG2 4.13Å; P183-T185 HydrophobicContact CG-CG2 4.29Å; P183-T185 PolarHBondContact O-N 3.5Å; T185-W202 WeakPolarHBondContact CA-O 3.33Å; T185-W202 WeakPolarHBondContact CB-O 3.42Å; T185-A203 HydrophobicContact CG2-CB 4.44Å; T185-V259 HydrophobicContact CG2-CG1 4.31Å; T185-V259 HydrophobicContact CG2-CG2 4.11Å; T185-L268 HydrophobicContact CG2-CD1 4.31Å; T185-L270 VanDerWaalsContact CB-CD1 3.49Å; T185-L270 HydrophobicContact CG2-CD1 4.02Å
186H95.2Very high94.8Very high78 Ų7871.7 Ų71.736%0.36137%0.37SS..EExtended strand (participates in β ladder)trans-152.3164.117067.4-77.1000110.5W202H186-W202 AromaticContact CD2-CD1 3.93Å; H186-W202 WeakPolarHBondContact CE1-CB 3.28Å; H186-W202 AromaticContact CE1-CD1 3.82Å; H186-W202 AromaticContact CE1-CG 3.51Å; H186-W202 PolarHBondContact N-O 3.42Å; H186-W202 AromaticContact NE2-CD1 3.42Å; H186-W202 AromaticContact NE2-CG 3.59Å; H186-W202 AromaticContact NE2-NE1 3.99Å; H186-W202 PolarHBondContact O-N 3.48Å
187M95.6Very high95Very high34 Ų3469.6 Ų69.617%0.16736%0.358CS..EExtended strand (participates in β ladder)trans-111.7146.5175-77.9-166.4167.200111.4R200 C201 W215 C257 L270 W272M187-R200 WeakPolarHBondContact CA-O 3.34Å; M187-C201 HydrophobicContact CE-CB 4.48Å; M187-W215 HydrophobicContact CE-CH2 3.15Å; M187-W215 HydrophobicContact CE-CZ2 3.93Å; M187-W215 HydrophobicContact CE-CZ3 3.59Å; M187-W215 HydrophobicContact SD-CH2 4.06Å; M187-C257 HydrophobicContact CE-CB 3.42Å; M187-C257 VanDerWaalsContact CE-CB 3.42Å; M187-L270 HydrophobicContact CE-CB 3.83Å; M187-L270 VanDerWaalsContact CE-O 3.28Å; M187-L270 WeakPolarHBondContact CE-O 3.04Å; M187-W272 WeakPolarHBondContact SD-CA 3.42Å; M187-W272 HydrophobicContact SD-CB 3.79Å; M187-W272 PolarHBondContact SD-N 3.34Å
188T95Very high95.1Very high36 Ų3670.5 Ų70.522%0.22136%0.364CS..EExtended strand (participates in β ladder)trans-126.1140.8173.249.30000108.7H190 R200 W202T188-H190 VanDerWaalsContact CB-CE1 3.44Å; T188-H190 WeakPolarHBondContact CB-CE1 3.45Å; T188-H190 PolarHBondContact OG1-CE1 2.95Å; T188-H190 VanDerWaalsContact OG1-CE1 3.26Å; T188-R200 PolarHBondContact N-O 3.45Å; T188-R200 PolarHBondContact O-N 3.4Å; T188-R200 WeakPolarHBondContact OG1-CB 3.45Å; T188-R200 PolarHBondContact OG1-O 2.89Å; T188-W202 PolarHBondContact OG1-NE1 3.08Å
189H94.6Very high95.3Very high59 Ų5966.4 Ų66.427%0.27334%0.344SS..EExtended strand (participates in β ladder)trans-121.3124.2-178.3168.8-93.5000108.8A197 T198 L199 W272H189-A197 WeakPolarHBondContact NE2-CB 3.49Å; H189-T198 WeakPolarHBondContact CA-O 3.37Å; H189-L199 HydrophobicContact CB-CD2 3.98Å; H189-W272 HydrophobicContact CB-CZ2 4.18Å; H189-W272 VanDerWaalsContact CB-NE1 3.26Å; H189-W272 AromaticContact CG-CE2 3.93Å; H189-W272 AromaticContact CG-CZ2 3.94Å; H189-W272 AromaticContact CG-NE1 3.95Å
190H94.3Very high95.5Very high76 Ų7665 Ų6535%0.35234%0.339SS..EExtended strand (participates in β ladder)trans-125.1103.6-177.2-50.985.7000108.7T188 I192 A197 T198 R200T188-H190 VanDerWaalsContact CB-CE1 3.44Å; T188-H190 WeakPolarHBondContact CB-CE1 3.45Å; T188-H190 PolarHBondContact OG1-CE1 2.95Å; T188-H190 VanDerWaalsContact OG1-CE1 3.26Å; H190-I192 PolarHBondContact O-N 2.94Å; H190-A197 CarbonylContact O-C 3.55Å; H190-A197 WeakPolarHBondContact O-CA 3.44Å; H190-T198 PolarHBondContact N-O 3.32Å; H190-T198 PolarHBondContact O-N 2.88Å; H190-R200 PolarHBondContact CE1-NH1 2.91Å
191P93.6Very high95.6Very high99 Ų9962.5 Ų62.564%0.64332%0.324SS*.EExtended strand (participates in β ladder)trans-57.3130.6173.1-21.631.8000110.6
192I92.6Very high95.6Very high98 Ų9862.2 Ų62.250%0.50332%0.319SS..  trans-98.1-45.6172.9-59.4163.9000109.1H190 E196 T198 V246H190-I192 PolarHBondContact O-N 2.94Å; I192-E196 PolarHBondContact N-O 2.93Å; I192-T198 WeakPolarHBondContact CD1-OG1 2.85Å; I192-V246 HydrophobicContact CD1-CG1 4.03Å; I192-V246 HydrophobicContact CD1-CG2 4.12Å
193S93.1Very high95.7Very high52 Ų5259 Ų5936%0.36430%0.298SS..SBendtrans-148-178.5178.572.10000110.2H195 E196S193-H195 PolarHBondContact O-N 2.79Å; S193-H195 PolarHBondContact OG-N 2.86Å; S193-H195 VanDerWaalsContact OG-N 3.17Å; S193-E196 PolarHBondContact N-O 3.49Å; S193-E196 VanDerWaalsContact O-O 3.1Å; S193-E196 PolarHBondContact OG-N 2.94Å
194D90.2Very high95.7Very high148 Ų14861.2 Ų61.279%0.79131%0.309SS*.SBendtrans-63.3-18.7172.8-65.3-22.3000112.6S249D194-S249 WeakPolarHBondContact O-CB 3.14Å; D194-S249 PolarHBondContact O-OG 3.35Å
195H93.5Very high95.6Very high143 Ų14354.8 Ų54.866%0.66229%0.288SS*.SBendtrans-105.1-17-174.5-55.9-50.1000114.1S193 P248 S249S193-H195 PolarHBondContact O-N 2.79Å; S193-H195 PolarHBondContact OG-N 2.86Å; S193-H195 VanDerWaalsContact OG-N 3.17Å; H195-P248 CarbonylContact O-C 3.48Å; H195-P248 WeakPolarHBondContact O-CA 3.46Å; H195-S249 PolarHBondContact O-N 2.83Å; H195-S249 PolarHBondContact O-OG 3.43Å
196E95.2Very high95.7Very high90 Ų9053 Ų5342%0.42128%0.277SS..EExtended strand (participates in β ladder)trans-147.2147.3-170.7-66.3178.8178.900112.5I192 S193 V246 V247 S249I192-E196 PolarHBondContact N-O 2.93Å; S193-E196 PolarHBondContact N-O 3.49Å; S193-E196 VanDerWaalsContact O-O 3.1Å; S193-E196 PolarHBondContact OG-N 2.94Å; E196-V246 HydrophobicContact CB-CG1 4.11Å; E196-V246 HydrophobicContact CG-CG1 4.34Å; E196-V247 WeakPolarHBondContact CA-O 3.4Å; E196-S249 PolarHBondContact N-OG 3.46Å
197A95.4Very high95.8Very high2 Ų249.5 Ų49.52%0.01726%0.261CS..EExtended strand (participates in β ladder)trans-137.3155.4172.700000111.4H189 H190 V246 V247H189-A197 WeakPolarHBondContact NE2-CB 3.49Å; H190-A197 CarbonylContact O-C 3.55Å; H190-A197 WeakPolarHBondContact O-CA 3.44Å; A197-V246 WeakPolarHBondContact O-CA 3.37Å; A197-V247 HydrophobicContact CB-CG2 4.5Å; A197-V247 PolarHBondContact N-O 2.83Å; A197-V247 PolarHBondContact O-N 2.87Å
198T96.9Very high95.8Very high24 Ų2449.1 Ų49.115%0.14726%0.261CS..EExtended strand (participates in β ladder)trans-92120.7167.5-52.20000110H189 H190 I192 A244 V245H189-T198 WeakPolarHBondContact CA-O 3.37Å; H190-T198 PolarHBondContact N-O 3.32Å; H190-T198 PolarHBondContact O-N 2.88Å; I192-T198 WeakPolarHBondContact CD1-OG1 2.85Å; T198-A244 HydrophobicContact CG2-CB 3.82Å; T198-V245 WeakPolarHBondContact CA-O 3.43Å
199L97.3Very high95.9Very high0 Ų048 Ų480%026%0.256CS..EExtended strand (participates in β ladder)trans-91.7126.6162.3-66.7-178.5000109.2H189 W215 A244 V245 V247 E252 W272H189-L199 HydrophobicContact CB-CD2 3.98Å; L199-W215 HydrophobicContact CB-CH2 3.6Å; L199-W215 HydrophobicContact CB-CZ2 3.93Å; L199-W215 HydrophobicContact CB-CZ3 4.46Å; L199-W215 HydrophobicContact CD1-CH2 4.05Å; L199-W215 HydrophobicContact CD1-CZ3 4.27Å; L199-W215 HydrophobicContact CG-CH2 4.49Å; L199-A244 CarbonylContact O-C 3.54Å; L199-A244 WeakPolarHBondContact O-CA 3.07Å; L199-V245 HydrophobicContact CB-CG2 4.23Å; L199-V245 PolarHBondContact N-O 3.33Å; L199-V245 PolarHBondContact O-N 2.77Å; L199-V247 HydrophobicContact CD1-CG1 3.97Å; L199-V247 HydrophobicContact CD1-CG2 3.98Å; L199-V247 HydrophobicContact CG-CG1 4.2Å; L199-V247 HydrophobicContact CG-CG2 3.81Å; L199-E252 HydrophobicContact CD1-CB 4.03Å; L199-E252 HydrophobicContact CD1-CG 4.4Å; L199-E252 HydrophobicContact CD2-CG 4.4Å; L199-W272 HydrophobicContact CD1-CB 4.23Å; L199-W272 HydrophobicContact CD2-CB 3.85Å; L199-W272 HydrophobicContact CD2-CD2 4.29Å; L199-W272 HydrophobicContact CD2-CG 3.72Å
200R97.7Very high96Very high52 Ų5252.2 Ų52.220%0.19628%0.275CS..EExtended strand (participates in β ladder)trans-122.6121.4175.8-179.9-175.7-61.4123.33.8110.4M187 T188 H190 W202 W242 A243 A244M187-R200 WeakPolarHBondContact CA-O 3.34Å; T188-R200 PolarHBondContact N-O 3.45Å; T188-R200 PolarHBondContact O-N 3.4Å; T188-R200 WeakPolarHBondContact OG1-CB 3.45Å; T188-R200 PolarHBondContact OG1-O 2.89Å; H190-R200 PolarHBondContact CE1-NH1 2.91Å; R200-W202 HydrophobicContact CG-CZ2 4.42Å; R200-W242 HydrophobicContact CG-CB 4.01Å; R200-W242 HydrophobicContact CG-CD2 4.11Å; R200-W242 HydrophobicContact CG-CE3 3.85Å; R200-W242 HydrophobicContact CG-CG 4.22Å; R200-A243 WeakPolarHBondContact CA-O 3.44Å; R200-A244 HydrophobicContact CB-CB 3.95Å; R200-A244 HydrophobicContact CG-CB 4.12Å
201C97.9Very high96.2Very high0 Ų049.1 Ų49.10%026%0.261CS..EExtended strand (participates in β ladder)trans-94.1122.1176.3-176.90000109.4M187 W215 W242 A243 C257M187-C201 HydrophobicContact CE-CB 4.48Å; C201-W215 HydrophobicContact CB-CZ2 3.71Å; C201-W242 CarbonylContact O-C 3.59Å; C201-W242 WeakPolarHBondContact O-CA 3.34Å; C201-W242 VanDerWaalsContact O-CB 3.22Å; C201-W242 WeakPolarHBondContact O-CB 3.34Å; C201-A243 PolarHBondContact N-O 2.95Å; C201-A243 PolarHBondContact O-N 3.43Å; C201-C257 HydrophobicContact CB-CB 3.51Å; C201-C257 WeakPolarHBondContact CB-SG 3.34Å; C201-C257 WeakPolarHBondContact SG-CB 3.44Å; C201-C257 CovalentContact SG-SG 2.03Å; C201-C257 PolarHBondContact SG-SG 3.4Å
202W98.3Very high96.4Very high44 Ų4447.1 Ų47.117%0.16725%0.247CC..EExtended strand (participates in β ladder)trans-106141.8-179.4-68.589000110.7T185 H186 T188 R200 L204 W242T185-W202 WeakPolarHBondContact CA-O 3.33Å; T185-W202 WeakPolarHBondContact CB-O 3.42Å; H186-W202 AromaticContact CD2-CD1 3.93Å; H186-W202 WeakPolarHBondContact CE1-CB 3.28Å; H186-W202 AromaticContact CE1-CD1 3.82Å; H186-W202 AromaticContact CE1-CG 3.51Å; H186-W202 PolarHBondContact N-O 3.42Å; H186-W202 AromaticContact NE2-CD1 3.42Å; H186-W202 AromaticContact NE2-CG 3.59Å; H186-W202 AromaticContact NE2-NE1 3.99Å; H186-W202 PolarHBondContact O-N 3.48Å; T188-W202 PolarHBondContact OG1-NE1 3.08Å; R200-W202 HydrophobicContact CG-CZ2 4.42Å; W202-L204 HydrophobicContact CE3-CD2 3.94Å; W202-W242 HydrophobicContact CD2-CB 3.92Å; W202-W242 HydrophobicContact CD2-CG 4.42Å; W202-W242 HydrophobicContact CE3-CB 3.83Å; W202-W242 AromaticContact CE3-CD1 3.84Å; W202-W242 HydrophobicContact CE3-CG 4.13Å; W202-W242 HydrophobicContact CG-CB 4.35Å; W202-W242 AromaticContact CH2-CD1 3.67Å; W202-W242 HydrophobicContact CH2-CG 4.27Å; W202-W242 HydrophobicContact CZ3-CB 4.28Å; W202-W242 AromaticContact CZ3-CD1 3.39Å; W202-W242 HydrophobicContact CZ3-CG 4.06Å
203A98.5Very high96.6Very high0 Ų042.8 Ų42.80%023%0.225CC..EExtended strand (participates in β ladder)trans-124.8122.4163.700000107.8P183 T185 F206 I211 L213 Q240 K241P183-A203 HydrophobicContact CB-CB 3.84Å; T185-A203 HydrophobicContact CG2-CB 4.44Å; A203-F206 HydrophobicContact CB-CD1 4.1Å; A203-F206 HydrophobicContact CB-CE1 3.88Å; A203-F206 WeakPolarHBondContact O-CE1 3.25Å; A203-I211 HydrophobicContact CB-CD1 3.73Å; A203-L213 HydrophobicContact CB-CD1 4.12Å; A203-L213 HydrophobicContact CB-CD2 4.25Å; A203-Q240 VanDerWaalsContact O-CA 3.3Å; A203-Q240 WeakPolarHBondContact O-CA 3.49Å; A203-K241 PolarHBondContact N-O 2.9Å; A203-K241 PolarHBondContact O-N 2.78Å; A203-K241 VanDerWaalsContact O-O 3.09Å
204L98.4Very high96.8Very high54 Ų5442.3 Ų42.328%0.28322%0.22SC..EExtended strand (participates in β ladder)trans-129.7149.5-175-58.3179.5000111.3K184 W202 F206 Q240K184-L204 PolarHBondContact N-O 2.7Å; K184-L204 PolarHBondContact O-N 3.36Å; W202-L204 HydrophobicContact CE3-CD2 3.94Å; L204-F206 VanDerWaalsContact C-N 3.34Å; L204-F206 PolarHBondContact O-N 3.36Å; L204-Q240 HydrophobicContact CD2-CB 3.54Å
205G97.9Very high97.2Very high25 Ų2535.3 Ų35.326%0.25818%0.183SC..EExtended strand (participates in β ladder)trans67.432.2167.900000114F239G205-F239 PolarHBondContact N-O 3.23Å
206F98.1Very high97.4Very high0 Ų030.5 Ų30.50%016%0.16CC..EExtended strand (participates in β ladder)trans-102.7157.9179.959.5-89.4000112.4D181 P183 A203 L204 P208 I211 T231 T238 F239 K241 H261D181-F206 VanDerWaalsContact O-CA 3.27Å; D181-F206 WeakPolarHBondContact O-CA 3.41Å; D181-F206 WeakPolarHBondContact O-CB 3.16Å; P183-F206 HydrophobicContact CB-CB 3.86Å; P183-F206 HydrophobicContact CB-CD1 3.93Å; P183-F206 HydrophobicContact CB-CG 4.16Å; A203-F206 HydrophobicContact CB-CD1 4.1Å; A203-F206 HydrophobicContact CB-CE1 3.88Å; A203-F206 WeakPolarHBondContact O-CE1 3.25Å; L204-F206 VanDerWaalsContact C-N 3.34Å; L204-F206 PolarHBondContact O-N 3.36Å; F206-P208 VanDerWaalsContact CD2-O 3.3Å; F206-P208 WeakPolarHBondContact CD2-O 3.29Å; F206-I211 HydrophobicContact CD1-CD1 3.94Å; F206-I211 HydrophobicContact CD2-CB 4.27Å; F206-I211 HydrophobicContact CD2-CD1 3.99Å; F206-I211 HydrophobicContact CE1-CD1 3.84Å; F206-I211 HydrophobicContact CE1-CG2 4.43Å; F206-I211 HydrophobicContact CE2-CB 3.73Å; F206-I211 HydrophobicContact CE2-CD1 3.93Å; F206-I211 HydrophobicContact CE2-CG1 4.42Å; F206-I211 HydrophobicContact CE2-CG2 3.55Å; F206-I211 HydrophobicContact CG-CD1 4.02Å; F206-I211 HydrophobicContact CZ-CB 4.12Å; F206-I211 HydrophobicContact CZ-CD1 3.88Å; F206-I211 HydrophobicContact CZ-CG2 3.52Å; F206-T231 HydrophobicContact CE2-CG2 4.06Å; F206-T231 HydrophobicContact CZ-CG2 3.86Å; F206-T238 WeakPolarHBondContact O-CA 3.34Å; F206-F239 VanDerWaalsContact CD1-O 3.31Å; F206-F239 WeakPolarHBondContact CD1-O 3.49Å; F206-F239 HydrophobicContact CD2-CB 3.95Å; F206-F239 HydrophobicContact CE1-CB 4.25Å; F206-F239 WeakPolarHBondContact CE1-O 3.11Å; F206-F239 HydrophobicContact CE2-CB 3.48Å; F206-F239 VanDerWaalsContact CE2-CB 3.48Å; F206-F239 HydrophobicContact CE2-CG 4.47Å; F206-F239 HydrophobicContact CG-CB 4.47Å; F206-F239 HydrophobicContact CZ-CB 3.63Å; F206-F239 PolarHBondContact N-O 3.21Å; F206-F239 PolarHBondContact O-N 2.97Å; F206-K241 HydrophobicContact CE1-CB 4.36Å; F206-K241 HydrophobicContact CZ-CB 4.11Å; F206-H261 AromaticContact CD2-CD2 3.84Å; F206-H261 AromaticContact CD2-NE2 3.65Å
207Y97Very high97.5Very high4 Ų430 Ų302%0.01616%0.155CC..BIsolated β-bridgetrans-151.8135.8173.7-179.2-84.9000109.2T30 R179 T180 D181 G237 F239 H261T30-Y207 WeakPolarHBondContact OG1-CE2 3.49Å; T30-Y207 PolarHBondContact OG1-OH 3.39Å; R179-Y207 HydrophobicContact CG-CD1 3.82Å; R179-Y207 HydrophobicContact CG-CE1 4.21Å; R179-Y207 WeakPolarHBondContact O-CD1 3.22Å; T180-Y207 WeakPolarHBondContact CA-O 3.39Å; T180-Y207 WeakPolarHBondContact CG2-O 3.5Å; D181-Y207 PolarHBondContact N-O 2.86Å; D181-Y207 PolarHBondContact O-N 2.88Å; D181-Y207 VanDerWaalsContact O-N 3.14Å; Y207-G237 WeakPolarHBondContact CD2-O 3.23Å; Y207-F239 HydrophobicContact CD2-CD2 4.41Å; Y207-F239 AromaticContact CD2-CE2 3.92Å; Y207-F239 HydrophobicContact CD2-CE2 3.92Å; Y207-F239 HydrophobicContact CE2-CE2 4.37Å; Y207-H261 PolarHBondContact O-CE1 2.91Å
208P96Very high97.5Very high25 Ų2534.7 Ų34.716%0.16218%0.179CC..SBendcis-74.2-176.34.532-37.6000114.1F206 E210 H261F206-P208 VanDerWaalsContact CD2-O 3.3Å; F206-P208 WeakPolarHBondContact CD2-O 3.29Å; P208-E210 VanDerWaalsContact C-N 3.3Å; P208-E210 PolarHBondContact O-N 3.49Å; P208-H261 PolarHBondContact O-NE2 3.33Å
209A97.1Very high97.2Very high14 Ų1435.9 Ų35.912%0.11620%0.196CC..SBendtrans-71.4-23.6-177.200000113.7D29 I211 T231 F239D29-A209 HydrophobicContact CB-CB 4.13Å; D29-A209 VanDerWaalsContact CG-CB 3.46Å; D29-A209 VanDerWaalsContact OD2-CB 3.31Å; D29-A209 WeakPolarHBondContact OD2-CB 3.3Å; D29-A209 PolarHBondContact OD2-N 3.27Å; A209-I211 PolarHBondContact O-N 2.8Å; A209-T231 HydrophobicContact CB-CG2 4.26Å; A209-T231 WeakPolarHBondContact O-CG2 3.27Å; A209-F239 HydrophobicContact CB-CD1 3.7Å; A209-F239 HydrophobicContact CB-CD2 3.74Å; A209-F239 HydrophobicContact CB-CE1 3.68Å; A209-F239 HydrophobicContact CB-CE2 3.73Å; A209-F239 HydrophobicContact CB-CG 3.75Å; A209-F239 HydrophobicContact CB-CZ 3.74Å
210E96.9Very high97.1Very high147 Ų14742.1 Ų42.169%0.68723%0.225SC*.  trans-66.9113.6-179.2-171.959.8-146.500110.6P208 H261P208-E210 VanDerWaalsContact C-N 3.3Å; P208-E210 PolarHBondContact O-N 3.49Å; E210-H261 PolarHBondContact O-CD2 2.91Å; E210-H261 VanDerWaalsContact O-CD2 3.29Å
211I98Very high97Very high10 Ų1044.4 Ų44.45%0.05124%0.242CC..  trans-149.6142.8-179.2-165170.5000109.6P183 A203 F206 A209 L213 K241 V259 Q260 H261P183-I211 HydrophobicContact CB-CD1 4.04Å; P183-I211 HydrophobicContact CG-CD1 4.06Å; A203-I211 HydrophobicContact CB-CD1 3.73Å; F206-I211 HydrophobicContact CD1-CD1 3.94Å; F206-I211 HydrophobicContact CD2-CB 4.27Å; F206-I211 HydrophobicContact CD2-CD1 3.99Å; F206-I211 HydrophobicContact CE1-CD1 3.84Å; F206-I211 HydrophobicContact CE1-CG2 4.43Å; F206-I211 HydrophobicContact CE2-CB 3.73Å; F206-I211 HydrophobicContact CE2-CD1 3.93Å; F206-I211 HydrophobicContact CE2-CG1 4.42Å; F206-I211 HydrophobicContact CE2-CG2 3.55Å; F206-I211 HydrophobicContact CG-CD1 4.02Å; F206-I211 HydrophobicContact CZ-CB 4.12Å; F206-I211 HydrophobicContact CZ-CD1 3.88Å; F206-I211 HydrophobicContact CZ-CG2 3.52Å; A209-I211 PolarHBondContact O-N 2.8Å; I211-L213 HydrophobicContact CB-CD1 4.49Å; I211-L213 HydrophobicContact CD1-CD1 3.69Å; I211-L213 HydrophobicContact CG1-CD1 3.65Å; I211-L213 HydrophobicContact CG2-CD1 4.14Å; I211-K241 HydrophobicContact CG2-CB 4.24Å; I211-K241 HydrophobicContact CG2-CD 3.57Å; I211-V259 HydrophobicContact CD1-CG1 3.95Å; I211-V259 HydrophobicContact CG1-CG1 4.3Å; I211-Q260 VanDerWaalsContact CG1-O 3.32Å; I211-Q260 WeakPolarHBondContact CG1-O 3.15Å; I211-H261 HydrophobicContact CD1-CB 4.28Å; I211-H261 HydrophobicContact CG1-CB 4.05Å
212T98Very high96.9Very high58 Ų5845.1 Ų45.136%0.35625%0.245SC..EExtended strand (participates in β ladder)trans-113.2123.9174.2-61.40000110.2T214 V259 Q260T212-T214 HydrophobicContact CG2-CG2 4Å; T212-V259 WeakPolarHBondContact O-CA 3.46Å; T212-Q260 PolarHBondContact N-O 3.3Å; T212-Q260 PolarHBondContact O-N 2.85Å
213L98Very high96.4Very high7 Ų748.2 Ų48.24%0.03727%0.269CS..EExtended strand (participates in β ladder)trans-118.1122172.3-86.961.5000108.4A203 I211 L228 K241 A243 H258 V259A203-L213 HydrophobicContact CB-CD1 4.12Å; A203-L213 HydrophobicContact CB-CD2 4.25Å; I211-L213 HydrophobicContact CB-CD1 4.49Å; I211-L213 HydrophobicContact CD1-CD1 3.69Å; I211-L213 HydrophobicContact CG1-CD1 3.65Å; I211-L213 HydrophobicContact CG2-CD1 4.14Å; L213-L228 HydrophobicContact CB-CD1 4.12Å; L213-K241 HydrophobicContact CD1-CD 4.25Å; L213-K241 HydrophobicContact CD2-CB 4.35Å; L213-K241 HydrophobicContact CD2-CD 4.46Å; L213-K241 HydrophobicContact CD2-CG 4.36Å; L213-A243 HydrophobicContact CB-CB 4.05Å; L213-A243 HydrophobicContact CD2-CB 4.27Å; L213-H258 WeakPolarHBondContact CA-O 3.1Å; L213-V259 HydrophobicContact CD1-CG1 4.03Å; L213-V259 HydrophobicContact CD1-CG2 4.49Å; L213-V259 HydrophobicContact CG-CG2 4.3Å
214T97.3Very high95.9Very high41 Ų4157.4 Ų57.425%0.25231%0.312SS..EExtended strand (participates in β ladder)trans-130.8152.6175.459.40000111.5T212 C257 H258T212-T214 HydrophobicContact CG2-CG2 4Å; T214-C257 CarbonylContact O-C 3.57Å; T214-C257 WeakPolarHBondContact O-CA 3.44Å; T214-H258 PolarHBondContact N-O 2.83Å; T214-H258 PolarHBondContact O-N 2.93Å
215W97.8Very high95.3Very high2 Ų260.3 Ų60.31%0.00833%0.328CS..EExtended strand (participates in β ladder)trans-108.6138.6171.4-82.3100.8000110.3M187 L199 C201 Q222 A243 V245 T256 C257M187-W215 HydrophobicContact CE-CH2 3.15Å; M187-W215 HydrophobicContact CE-CZ2 3.93Å; M187-W215 HydrophobicContact CE-CZ3 3.59Å; M187-W215 HydrophobicContact SD-CH2 4.06Å; L199-W215 HydrophobicContact CB-CH2 3.6Å; L199-W215 HydrophobicContact CB-CZ2 3.93Å; L199-W215 HydrophobicContact CB-CZ3 4.46Å; L199-W215 HydrophobicContact CD1-CH2 4.05Å; L199-W215 HydrophobicContact CD1-CZ3 4.27Å; L199-W215 HydrophobicContact CG-CH2 4.49Å; C201-W215 HydrophobicContact CB-CZ2 3.71Å; W215-Q222 HydrophobicContact CB-CB 4.19Å; W215-Q222 PolarHBondContact O-N 3.15Å; W215-A243 PolarHBondContact NE1-O 3.04Å; W215-V245 HydrophobicContact CB-CG1 3.71Å; W215-V245 HydrophobicContact CD2-CB 4.49Å; W215-V245 HydrophobicContact CD2-CG1 4.1Å; W215-V245 HydrophobicContact CD2-CG2 3.56Å; W215-V245 HydrophobicContact CE3-CG2 3.82Å; W215-V245 HydrophobicContact CG-CB 4.4Å; W215-V245 HydrophobicContact CG-CG1 3.53Å; W215-V245 HydrophobicContact CG-CG2 3.96Å; W215-V245 HydrophobicContact CH2-CG2 4.19Å; W215-V245 HydrophobicContact CZ2-CG2 3.99Å; W215-V245 HydrophobicContact CZ3-CG2 4.13Å; W215-T256 WeakPolarHBondContact CA-O 3.31Å; W215-T256 VanDerWaalsContact CE3-C 3.46Å; W215-C257 HydrophobicContact CD2-CB 4.18Å; W215-C257 HydrophobicContact CE3-CB 4.19Å; W215-C257 HydrophobicContact CH2-CB 4.16Å; W215-C257 HydrophobicContact CZ2-CB 4.12Å; W215-C257 HydrophobicContact CZ3-CB 4.17Å
216Q97.7Very high95.1Very high42 Ų4260.2 Ų60.220%0.19632%0.322CS..EExtended strand (participates in β ladder)trans-124.6146.7171.8-67.3-173.3-12.500110.2E220 D221 Y255 T256 H258Q216-E220 CarbonylContact C-O 3.52Å; Q216-E220 VanDerWaalsContact CA-O 3.23Å; Q216-E220 WeakPolarHBondContact CA-O 3.44Å; Q216-D221 VanDerWaalsContact CG-OD1 3.3Å; Q216-D221 WeakPolarHBondContact CG-OD1 3.48Å; Q216-D221 PolarHBondContact NE2-OD1 2.99Å; Q216-Y255 CarbonylContact O-C 3.55Å; Q216-Y255 VanDerWaalsContact O-CA 3.28Å; Q216-Y255 WeakPolarHBondContact O-CA 3.4Å; Q216-T256 PolarHBondContact N-O 2.82Å; Q216-T256 PolarHBondContact O-N 3.48Å; Q216-H258 PolarHBondContact OE1-CE1 2.9Å; Q216-H258 PolarHBondContact OE1-NE2 3.02Å
217R96.8Very high95Very high79 Ų7965.6 Ų65.630%0.29835%0.347SS..EExtended strand (participates in β ladder)trans-117.5117.5167.7-178.8-178.665.9-166.5-5.1108.2G219 E220 Q222 R254 Y255R217-G219 PolarHBondContact O-N 3.26Å; R217-E220 PolarHBondContact N-O 2.87Å; R217-E220 WeakPolarHBondContact O-CB 3.49Å; R217-E220 PolarHBondContact O-N 3.28Å; R217-Q222 HydrophobicContact CB-CG 3.99Å; R217-R254 WeakPolarHBondContact CA-O 3.38Å; R217-R254 HydrophobicContact CG-CB 4.27Å; R217-Y255 HydrophobicContact CB-CD1 4.12Å; R217-Y255 HydrophobicContact CB-CE1 3.97Å; R217-Y255 WeakPolarHBondContact CD-OH 3.3Å; R217-Y255 HydrophobicContact CG-CD2 4.42Å; R217-Y255 HydrophobicContact CG-CE1 4.26Å; R217-Y255 HydrophobicContact CG-CE2 4.08Å
218D94.9Very high95Very high100 Ų10069.7 Ų69.754%0.53537%0.369SS..THydrogen-bonded Turntrans50.329.9-175.5-56-43.3000114.2R254D218-R254 PolarHBondContact N-O 3.17Å; D218-R254 WeakPolarHBondContact OD1-CB 3.47Å; D218-R254 IonicContact OD1-NE 3.9Å; D218-R254 IonicContact OD2-CZ 3.84Å; D218-R254 IonicContact OD2-NE 3.51Å; D218-R254 PolarHBondContact OD2-NE 3.32Å; D218-R254 IonicContact OD2-NH2 2.79Å; D218-R254 PolarHBondContact OD2-NH2 3.09Å
219G92.1Very high95.1Very high49 Ų4970.1 Ų70.151%0.50537%0.371SS..THydrogen-bonded Turntrans91-2.7-177.500000115.6R217R217-G219 PolarHBondContact O-N 3.26Å
220E95.6Very high95Very high131 Ų13177.5 Ų77.561%0.61240%0.403SS*.EExtended strand (participates in β ladder)trans-95.3128175.8-62.8-174.7166.200111.8Q216 R217 Q222Q216-E220 CarbonylContact C-O 3.52Å; Q216-E220 VanDerWaalsContact CA-O 3.23Å; Q216-E220 WeakPolarHBondContact CA-O 3.44Å; R217-E220 PolarHBondContact N-O 2.87Å; R217-E220 WeakPolarHBondContact O-CB 3.49Å; R217-E220 PolarHBondContact O-N 3.28Å; E220-Q222 PolarHBondContact O-NE2 3.13Å
221D95.6Very high95.1Very high100 Ų10072.7 Ų72.754%0.53538%0.384SS..EExtended strand (participates in β ladder)trans-62.1136.3-179.3-69.1-28.1000112.7Q216Q216-D221 VanDerWaalsContact CG-OD1 3.3Å; Q216-D221 WeakPolarHBondContact CG-OD1 3.48Å; Q216-D221 PolarHBondContact NE2-OD1 2.99Å
222Q95.1Very high95.1Very high15 Ų1576.6 Ų76.67%0.0740%0.398CS..  trans-109.333.8-176.9-58.2-60-69.400112.7W215 R217 E220 Q224 D225 T226 Y255W215-Q222 HydrophobicContact CB-CB 4.19Å; W215-Q222 PolarHBondContact O-N 3.15Å; R217-Q222 HydrophobicContact CB-CG 3.99Å; E220-Q222 PolarHBondContact O-NE2 3.13Å; Q222-Q224 VanDerWaalsContact C-N 3.3Å; Q222-Q224 PolarHBondContact O-N 2.89Å; Q222-D225 PolarHBondContact O-N 2.83Å; Q222-T226 WeakPolarHBondContact O-CB 3.4Å; Q222-T226 PolarHBondContact O-N 3.41Å; Q222-T226 VanDerWaalsContact O-N 3.14Å; Q222-T226 PolarHBondContact O-OG1 3.03Å; Q222-Y255 HydrophobicContact CG-CE1 4.35Å
223T88.1Confident95Very high109 Ų10978.3 Ų78.367%0.66941%0.41SS*.THydrogen-bonded Turntrans-57.6-35.9-169.2-47.70000114.3
224Q88.1Confident94.9Very high193 Ų19380.3 Ų80.390%0.90243%0.427SS*.THydrogen-bonded Turntrans-75.1-30.7-178.5-66.2-174.89.500113.1Q222 T226Q222-Q224 VanDerWaalsContact C-N 3.3Å; Q222-Q224 PolarHBondContact O-N 2.89Å; Q224-T226 VanDerWaalsContact C-N 3.35Å
225D85.9Confident94.8Very high115 Ų11582 Ų8262%0.61545%0.453SS*.THydrogen-bonded Turntrans-94.72.2-178.1-56.6-49.3000112.3Q222Q222-D225 PolarHBondContact O-N 2.83Å
226T93.7Very high94.5Very high24 Ų2487.2 Ų87.215%0.14748%0.481CS..EExtended strand (participates in β ladder)trans-95.4121.1-179.4-62.10000110.9Q222 Q224 L228 A243 A244 V245Q222-T226 WeakPolarHBondContact O-CB 3.4Å; Q222-T226 PolarHBondContact O-N 3.41Å; Q222-T226 VanDerWaalsContact O-N 3.14Å; Q222-T226 PolarHBondContact O-OG1 3.03Å; Q224-T226 VanDerWaalsContact C-N 3.35Å; T226-L228 HydrophobicContact CG2-CB 4.36Å; T226-L228 PolarHBondContact O-N 3.15Å; T226-A243 HydrophobicContact CG2-CB 4Å; T226-A244 CarbonylContact C-O 3.59Å; T226-A244 WeakPolarHBondContact CA-O 3.2Å; T226-V245 HydrophobicContact CG2-CG1 4.36Å; T226-V245 VanDerWaalsContact OG1-CG1 3.27Å; T226-V245 WeakPolarHBondContact OG1-CG1 3.44Å
227E96.3Very high94.3Very high112 Ų11287.2 Ų87.252%0.52349%0.492SS..EExtended strand (participates in β ladder)trans-77.8106.4162.9-173.2-174.4-17200109W242 A243 A244E227-W242 HydrophobicContact CB-CZ3 4.23Å; E227-W242 HydrophobicContact CG-CH2 3.88Å; E227-W242 HydrophobicContact CG-CZ3 3.84Å; E227-W242 WeakPolarHBondContact OE1-CH2 3.35Å; E227-W242 WeakPolarHBondContact OE2-CH2 3.34Å; E227-A243 CarbonylContact O-C 3.58Å; E227-A243 WeakPolarHBondContact O-CA 3.44Å; E227-A244 HydrophobicContact CB-CB 4.4Å; E227-A244 PolarHBondContact N-O 2.75Å; E227-A244 PolarHBondContact O-N 3.12Å
228L96.5Very high94.3Very high91 Ų9184.1 Ų84.148%0.47648%0.482SS..EExtended strand (participates in β ladder)trans-112.1120.4178.7-175.268.2000110.1L213 T226 A243L213-L228 HydrophobicContact CB-CD1 4.12Å; T226-L228 HydrophobicContact CG2-CB 4.36Å; T226-L228 PolarHBondContact O-N 3.15Å; L228-A243 HydrophobicContact CD1-CB 3.63Å
229V96.7Very high94.4Very high33 Ų3380.4 Ų80.420%0.246%0.462CS..PPolyproline II helixtrans-84.9153174.5-64.10000112.2K241 W242V229-K241 HydrophobicContact CG2-CG 4.4Å; V229-K241 VanDerWaalsContact O-CE 3.29Å; V229-K241 WeakPolarHBondContact O-CE 3.42Å; V229-K241 WeakPolarHBondContact O-CG 3.26Å; V229-K241 PolarHBondContact O-NZ 2.97Å; V229-W242 HydrophobicContact CB-CZ2 4.41Å; V229-W242 HydrophobicContact CG1-CD2 4Å; V229-W242 HydrophobicContact CG1-CE3 4.33Å; V229-W242 HydrophobicContact CG1-CH2 3.6Å; V229-W242 HydrophobicContact CG1-CZ2 3.18Å; V229-W242 HydrophobicContact CG1-CZ3 4.14Å; V229-W242 HydrophobicContact CG2-CD2 3.79Å; V229-W242 HydrophobicContact CG2-CG 3.77Å; V229-W242 HydrophobicContact CG2-CZ2 4.41Å; V229-W242 WeakPolarHBondContact CG2-O 3.46Å; V229-W242 PolarHBondContact N-O 3.46Å
230E96.9Very high94.7Very high170 Ų17080.2 Ų80.279%0.79445%0.447SS*.PPolyproline II helixtrans-58.1149.6167-67.2-174.1163.100111.1R232E230-R232 PolarHBondContact O-N 3.24Å
231T97.9Very high94.9Very high45 Ų4575 Ų7528%0.27642%0.423SS..PPolyproline II helixtrans-67.9130.7174.6-56.50000108.6F206 A209 F239 K241F206-T231 HydrophobicContact CE2-CG2 4.06Å; F206-T231 HydrophobicContact CZ-CG2 3.86Å; A209-T231 HydrophobicContact CB-CG2 4.26Å; A209-T231 WeakPolarHBondContact O-CG2 3.27Å; T231-F239 HydrophobicContact CG2-CB 3.76Å; T231-F239 HydrophobicContact CG2-CD1 3.95Å; T231-F239 HydrophobicContact CG2-CG 4.11Å; T231-K241 WeakPolarHBondContact OG1-CD 3.09Å; T231-K241 PolarHBondContact OG1-NZ 3.11Å
232R97.2Very high95Very high92 Ų9271.3 Ų71.335%0.34740%0.401SS..EExtended strand (participates in β ladder)trans-125.7145.9-175.169.7-166.2-178.7-1672.5111.4E230 F239 Q240E230-R232 PolarHBondContact O-N 3.24Å; R232-F239 WeakPolarHBondContact O-CA 3.45Å; R232-Q240 HydrophobicContact CG-CG 3.6Å; R232-Q240 PolarHBondContact N-O 2.79Å; R232-Q240 WeakPolarHBondContact O-CG 3.29Å; R232-Q240 PolarHBondContact O-N 3.24Å
233P97.1Very high95.1Very high94 Ų9470.6 Ų70.661%0.6140%0.398SS*.EExtended strand (participates in β ladder)trans-68.1145.7177.628.3-34.4000111.2F239P233-F239 HydrophobicContact CB-CE1 4.35Å
234A96.6Very high95.6Very high49 Ų4965.6 Ų65.641%0.40537%0.367SS..  trans-88.8-17.7172.700000113T238 Q240A234-T238 WeakPolarHBondContact CB-O 3.27Å; A234-T238 PolarHBondContact N-O 3.34Å; A234-Q240 HydrophobicContact CB-CG 4.48Å
235G93.6Very high96Very high76 Ų7656.6 Ų56.678%0.78433%0.326SS*.SBendtrans97.2-7.217900000114.8
236D92.8Very high96.6Very high112 Ų11254.6 Ų54.660%0.59932%0.318SS*.SBendtrans-107.114.7177.262-1000112.9T238D236-T238 WeakPolarHBondContact OD1-CB 3.44Å; D236-T238 PolarHBondContact OD1-N 3.44Å; D236-T238 PolarHBondContact OD1-OG1 2.87Å
237G91.9Very high96.7Very high42 Ų4253.5 Ų53.543%0.43331%0.311SS..SBendtrans84.16.2-174.100000114.4Y207Y207-G237 WeakPolarHBondContact CD2-O 3.23Å
238T96.9Very high96.7Very high15 Ų1550.4 Ų50.49%0.09230%0.3CS..  trans-110173.5171.773.60000112.2F206 A234 D236F206-T238 WeakPolarHBondContact O-CA 3.34Å; A234-T238 WeakPolarHBondContact CB-O 3.27Å; A234-T238 PolarHBondContact N-O 3.34Å; D236-T238 WeakPolarHBondContact OD1-CB 3.44Å; D236-T238 PolarHBondContact OD1-N 3.44Å; D236-T238 PolarHBondContact OD1-OG1 2.87Å
239F98.2Very high96.4Very high22 Ų2248.7 Ų48.710%0.09630%0.296CS..EExtended strand (participates in β ladder)trans-120.8162.7-177-62.8-84.6000112.5D29 G205 F206 Y207 A209 T231 R232 P233D29-F239 HydrophobicContact CB-CE2 3.82Å; D29-F239 HydrophobicContact CB-CZ 3.51Å; G205-F239 PolarHBondContact N-O 3.23Å; F206-F239 VanDerWaalsContact CD1-O 3.31Å; F206-F239 WeakPolarHBondContact CD1-O 3.49Å; F206-F239 HydrophobicContact CD2-CB 3.95Å; F206-F239 HydrophobicContact CE1-CB 4.25Å; F206-F239 WeakPolarHBondContact CE1-O 3.11Å; F206-F239 HydrophobicContact CE2-CB 3.48Å; F206-F239 VanDerWaalsContact CE2-CB 3.48Å; F206-F239 HydrophobicContact CE2-CG 4.47Å; F206-F239 HydrophobicContact CG-CB 4.47Å; F206-F239 HydrophobicContact CZ-CB 3.63Å; F206-F239 PolarHBondContact N-O 3.21Å; F206-F239 PolarHBondContact O-N 2.97Å; Y207-F239 HydrophobicContact CD2-CD2 4.41Å; Y207-F239 AromaticContact CD2-CE2 3.92Å; Y207-F239 HydrophobicContact CD2-CE2 3.92Å; Y207-F239 HydrophobicContact CE2-CE2 4.37Å; A209-F239 HydrophobicContact CB-CD1 3.7Å; A209-F239 HydrophobicContact CB-CD2 3.74Å; A209-F239 HydrophobicContact CB-CE1 3.68Å; A209-F239 HydrophobicContact CB-CE2 3.73Å; A209-F239 HydrophobicContact CB-CG 3.75Å; A209-F239 HydrophobicContact CB-CZ 3.74Å; T231-F239 HydrophobicContact CG2-CB 3.76Å; T231-F239 HydrophobicContact CG2-CD1 3.95Å; T231-F239 HydrophobicContact CG2-CG 4.11Å; R232-F239 WeakPolarHBondContact O-CA 3.45Å; P233-F239 HydrophobicContact CB-CE1 4.35Å
240Q98.3Very high96.1Very high44 Ų4450.3 Ų50.321%0.20632%0.319CS..EExtended strand (participates in β ladder)trans-141146.2174.440.5164.9-18.400110.1A203 L204 R232 A234A203-Q240 VanDerWaalsContact O-CA 3.3Å; A203-Q240 WeakPolarHBondContact O-CA 3.49Å; L204-Q240 HydrophobicContact CD2-CB 3.54Å; R232-Q240 HydrophobicContact CG-CG 3.6Å; R232-Q240 PolarHBondContact N-O 2.79Å; R232-Q240 WeakPolarHBondContact O-CG 3.29Å; R232-Q240 PolarHBondContact O-N 3.24Å; A234-Q240 HydrophobicContact CB-CG 4.48Å
241K98.6Very high96Very high22 Ų2245 Ų4510%0.09629%0.294CS..EExtended strand (participates in β ladder)trans-151.1154.1176.7-162.5-176.3-171.871.10109.1A203 F206 I211 L213 V229 T231A203-K241 PolarHBondContact N-O 2.9Å; A203-K241 PolarHBondContact O-N 2.78Å; A203-K241 VanDerWaalsContact O-O 3.09Å; F206-K241 HydrophobicContact CE1-CB 4.36Å; F206-K241 HydrophobicContact CZ-CB 4.11Å; I211-K241 HydrophobicContact CG2-CB 4.24Å; I211-K241 HydrophobicContact CG2-CD 3.57Å; L213-K241 HydrophobicContact CD1-CD 4.25Å; L213-K241 HydrophobicContact CD2-CB 4.35Å; L213-K241 HydrophobicContact CD2-CD 4.46Å; L213-K241 HydrophobicContact CD2-CG 4.36Å; V229-K241 HydrophobicContact CG2-CG 4.4Å; V229-K241 VanDerWaalsContact O-CE 3.29Å; V229-K241 WeakPolarHBondContact O-CE 3.42Å; V229-K241 WeakPolarHBondContact O-CG 3.26Å; V229-K241 PolarHBondContact O-NZ 2.97Å; T231-K241 WeakPolarHBondContact OG1-CD 3.09Å; T231-K241 PolarHBondContact OG1-NZ 3.11Å
242W98.2Very high95.8Very high23 Ų2343.7 Ų43.79%0.08729%0.285CS..EExtended strand (participates in β ladder)trans-143.4157.3169.559.4-97.9000111.3R200 C201 W202 E227 V229 A244R200-W242 HydrophobicContact CG-CB 4.01Å; R200-W242 HydrophobicContact CG-CD2 4.11Å; R200-W242 HydrophobicContact CG-CE3 3.85Å; R200-W242 HydrophobicContact CG-CG 4.22Å; C201-W242 CarbonylContact O-C 3.59Å; C201-W242 WeakPolarHBondContact O-CA 3.34Å; C201-W242 VanDerWaalsContact O-CB 3.22Å; C201-W242 WeakPolarHBondContact O-CB 3.34Å; W202-W242 HydrophobicContact CD2-CB 3.92Å; W202-W242 HydrophobicContact CD2-CG 4.42Å; W202-W242 HydrophobicContact CE3-CB 3.83Å; W202-W242 AromaticContact CE3-CD1 3.84Å; W202-W242 HydrophobicContact CE3-CG 4.13Å; W202-W242 HydrophobicContact CG-CB 4.35Å; W202-W242 AromaticContact CH2-CD1 3.67Å; W202-W242 HydrophobicContact CH2-CG 4.27Å; W202-W242 HydrophobicContact CZ3-CB 4.28Å; W202-W242 AromaticContact CZ3-CD1 3.39Å; W202-W242 HydrophobicContact CZ3-CG 4.06Å; E227-W242 HydrophobicContact CB-CZ3 4.23Å; E227-W242 HydrophobicContact CG-CH2 3.88Å; E227-W242 HydrophobicContact CG-CZ3 3.84Å; E227-W242 WeakPolarHBondContact OE1-CH2 3.35Å; E227-W242 WeakPolarHBondContact OE2-CH2 3.34Å; V229-W242 HydrophobicContact CB-CZ2 4.41Å; V229-W242 HydrophobicContact CG1-CD2 4Å; V229-W242 HydrophobicContact CG1-CE3 4.33Å; V229-W242 HydrophobicContact CG1-CH2 3.6Å; V229-W242 HydrophobicContact CG1-CZ2 3.18Å; V229-W242 HydrophobicContact CG1-CZ3 4.14Å; V229-W242 HydrophobicContact CG2-CD2 3.79Å; V229-W242 HydrophobicContact CG2-CG 3.77Å; V229-W242 HydrophobicContact CG2-CZ2 4.41Å; V229-W242 WeakPolarHBondContact CG2-O 3.46Å; V229-W242 PolarHBondContact N-O 3.46Å; W242-A244 HydrophobicContact CE3-CB 3.97Å; W242-A244 HydrophobicContact CZ3-CB 3.67Å
243A98.1Very high95.6Very high0 Ų043.9 Ų43.90%029%0.29CS..EExtended strand (participates in β ladder)trans-131.3133.4173.900000108.7R200 C201 L213 W215 T226 E227 L228R200-A243 WeakPolarHBondContact CA-O 3.44Å; C201-A243 PolarHBondContact N-O 2.95Å; C201-A243 PolarHBondContact O-N 3.43Å; L213-A243 HydrophobicContact CB-CB 4.05Å; L213-A243 HydrophobicContact CD2-CB 4.27Å; W215-A243 PolarHBondContact NE1-O 3.04Å; T226-A243 HydrophobicContact CG2-CB 4Å; E227-A243 CarbonylContact O-C 3.58Å; E227-A243 WeakPolarHBondContact O-CA 3.44Å; L228-A243 HydrophobicContact CD1-CB 3.63Å
244A97.6Very high95.5Very high3 Ų344.2 Ų44.23%0.02528%0.279CS..EExtended strand (participates in β ladder)trans-125.7146.4-179.400000112.2T198 L199 R200 T226 E227 W242T198-A244 HydrophobicContact CG2-CB 3.82Å; L199-A244 CarbonylContact O-C 3.54Å; L199-A244 WeakPolarHBondContact O-CA 3.07Å; R200-A244 HydrophobicContact CB-CB 3.95Å; R200-A244 HydrophobicContact CG-CB 4.12Å; T226-A244 CarbonylContact C-O 3.59Å; T226-A244 WeakPolarHBondContact CA-O 3.2Å; E227-A244 HydrophobicContact CB-CB 4.4Å; E227-A244 PolarHBondContact N-O 2.75Å; E227-A244 PolarHBondContact O-N 3.12Å; W242-A244 HydrophobicContact CE3-CB 3.97Å; W242-A244 HydrophobicContact CZ3-CB 3.67Å
245V97.6Very high95.6Very high4 Ų442.3 Ų42.32%0.02426%0.261CS..EExtended strand (participates in β ladder)trans-132.9145.3174.2-72.90000109.3T198 L199 W215 T226 V247 Y255T198-V245 WeakPolarHBondContact CA-O 3.43Å; L199-V245 HydrophobicContact CB-CG2 4.23Å; L199-V245 PolarHBondContact N-O 3.33Å; L199-V245 PolarHBondContact O-N 2.77Å; W215-V245 HydrophobicContact CB-CG1 3.71Å; W215-V245 HydrophobicContact CD2-CB 4.49Å; W215-V245 HydrophobicContact CD2-CG1 4.1Å; W215-V245 HydrophobicContact CD2-CG2 3.56Å; W215-V245 HydrophobicContact CE3-CG2 3.82Å; W215-V245 HydrophobicContact CG-CB 4.4Å; W215-V245 HydrophobicContact CG-CG1 3.53Å; W215-V245 HydrophobicContact CG-CG2 3.96Å; W215-V245 HydrophobicContact CH2-CG2 4.19Å; W215-V245 HydrophobicContact CZ2-CG2 3.99Å; W215-V245 HydrophobicContact CZ3-CG2 4.13Å; T226-V245 HydrophobicContact CG2-CG1 4.36Å; T226-V245 VanDerWaalsContact OG1-CG1 3.27Å; T226-V245 WeakPolarHBondContact OG1-CG1 3.44Å; V245-V247 HydrophobicContact CB-CG1 4.44Å; V245-V247 HydrophobicContact CG2-CG1 3.79Å; V245-Y255 HydrophobicContact CG2-CD1 4.05Å; V245-Y255 HydrophobicContact CG2-CE1 4.49Å
246V97.1Very high95.7Very high74 Ų7439.2 Ų39.245%0.44823%0.227SC..EExtended strand (participates in β ladder)trans-84.6128.8167.5-179.30000107.8I192 E196 A197I192-V246 HydrophobicContact CD1-CG1 4.03Å; I192-V246 HydrophobicContact CD1-CG2 4.12Å; E196-V246 HydrophobicContact CB-CG1 4.11Å; E196-V246 HydrophobicContact CG-CG1 4.34Å; A197-V246 WeakPolarHBondContact O-CA 3.37Å
247V96.3Very high96Very high0 Ų033.9 Ų33.90%020%0.199CC..EExtended strand (participates in β ladder)trans-126.6143.8-177.6-53.50000110.3E196 A197 L199 V245 E252 Y255E196-V247 WeakPolarHBondContact CA-O 3.4Å; A197-V247 HydrophobicContact CB-CG2 4.5Å; A197-V247 PolarHBondContact N-O 2.83Å; A197-V247 PolarHBondContact O-N 2.87Å; L199-V247 HydrophobicContact CD1-CG1 3.97Å; L199-V247 HydrophobicContact CD1-CG2 3.98Å; L199-V247 HydrophobicContact CG-CG1 4.2Å; L199-V247 HydrophobicContact CG-CG2 3.81Å; V245-V247 HydrophobicContact CB-CG1 4.44Å; V245-V247 HydrophobicContact CG2-CG1 3.79Å; V247-E252 HydrophobicContact CG2-CG 3.94Å; V247-Y255 HydrophobicContact CB-CD2 4.02Å; V247-Y255 HydrophobicContact CB-CE2 3.78Å; V247-Y255 HydrophobicContact CG1-CD1 3.69Å; V247-Y255 HydrophobicContact CG1-CD2 3.59Å; V247-Y255 HydrophobicContact CG1-CE1 3.69Å; V247-Y255 HydrophobicContact CG1-CE2 3.61Å; V247-Y255 HydrophobicContact CG1-CG 3.63Å
248P95.8Very high96.3Very high47 Ų4733.4 Ų33.431%0.30519%0.185SC..EExtended strand (participates in β ladder)trans-63.2142.1170.2-20.132.3000111.4H195 G250 E251H195-P248 CarbonylContact O-C 3.48Å; H195-P248 WeakPolarHBondContact O-CA 3.46Å; P248-G250 PolarHBondContact O-N 3.02Å; P248-E251 HydrophobicContact CB-CB 4.28Å; P248-E251 HydrophobicContact CB-CG 4.07Å; P248-E251 HydrophobicContact CG-CG 4.44Å; P248-E251 WeakPolarHBondContact O-CB 3.48Å; P248-E251 PolarHBondContact O-N 2.9Å
249S91.1Very high96.3Very high56 Ų5632.7 Ų32.739%0.39218%0.181SC..THydrogen-bonded Turntrans-55.5126.6174.8-64.30000110.8D194 H195 E196 E251D194-S249 WeakPolarHBondContact O-CB 3.14Å; D194-S249 PolarHBondContact O-OG 3.35Å; H195-S249 PolarHBondContact O-N 2.83Å; H195-S249 PolarHBondContact O-OG 3.43Å; E196-S249 PolarHBondContact N-OG 3.46Å; S249-E251 VanDerWaalsContact C-N 3.34Å
250G90Very high96.3Very high66 Ų6636.5 Ų36.568%0.6820%0.199SC*.THydrogen-bonded Turntrans88.7-6.4-178.900000114.8P248 E252P248-G250 PolarHBondContact O-N 3.02Å; G250-E252 WeakPolarHBondContact CA-OE2 3.23Å; G250-E252 VanDerWaalsContact N-CD 3.31Å; G250-E252 PolarHBondContact N-OE1 3.33Å; G250-E252 PolarHBondContact N-OE2 3.11Å
251E94.4Very high96.3Very high59 Ų5935.2 Ų35.228%0.27619%0.193SC..  trans-98.82.9175.3-65.1-162.6-161.900113.4P248 S249 Q253 R254 Y255P248-E251 HydrophobicContact CB-CB 4.28Å; P248-E251 HydrophobicContact CB-CG 4.07Å; P248-E251 HydrophobicContact CG-CG 4.44Å; P248-E251 WeakPolarHBondContact O-CB 3.48Å; P248-E251 PolarHBondContact O-N 2.9Å; S249-E251 VanDerWaalsContact C-N 3.34Å; E251-Q253 PolarHBondContact O-N 3.4Å; E251-R254 VanDerWaalsContact CD-NH1 3.31Å; E251-R254 VanDerWaalsContact O-CB 3.32Å; E251-R254 WeakPolarHBondContact O-CB 3.36Å; E251-R254 PolarHBondContact O-N 2.89Å; E251-R254 IonicContact OE1-NH1 2.79Å; E251-R254 IonicContact OE2-CZ 2.65Å; E251-R254 IonicContact OE2-NE 3.59Å; E251-R254 IonicContact OE2-NH1 3.12Å; E251-R254 PolarHBondContact OE2-NH1 3.08Å; E251-Y255 HydrophobicContact CB-CE2 4.35Å; E251-Y255 WeakPolarHBondContact O-CD2 3.44Å
252E94Very high96.2Very high18 Ų1841.4 Ų41.48%0.08422%0.222CC..G310 helixtrans-55.7-33.9-171.8-58.181.3-178.800112.6L199 V247 G250 R254 Y255 W272L199-E252 HydrophobicContact CD1-CB 4.03Å; L199-E252 HydrophobicContact CD1-CG 4.4Å; L199-E252 HydrophobicContact CD2-CG 4.4Å; V247-E252 HydrophobicContact CG2-CG 3.94Å; G250-E252 WeakPolarHBondContact CA-OE2 3.23Å; G250-E252 VanDerWaalsContact N-CD 3.31Å; G250-E252 PolarHBondContact N-OE1 3.33Å; G250-E252 PolarHBondContact N-OE2 3.11Å; E252-R254 VanDerWaalsContact C-N 3.27Å; E252-R254 PolarHBondContact O-N 3.48Å; E252-Y255 PolarHBondContact O-N 2.88Å; E252-W272 HydrophobicContact CB-CD2 4.23Å; E252-W272 HydrophobicContact CB-CE3 3.44Å; E252-W272 VanDerWaalsContact CB-CE3 3.44Å; E252-W272 HydrophobicContact CB-CZ3 3.92Å; E252-W272 HydrophobicContact CG-CE3 3.84Å; E252-W272 HydrophobicContact CG-CZ3 3.96Å
253Q93.6Very high96Very high95 Ų9541.2 Ų41.244%0.44423%0.228SC..G310 helixtrans-70.3-20-179.9-64.3-57.5-43.600114.2E251 W272E251-Q253 PolarHBondContact O-N 3.4Å; Q253-W272 PolarHBondContact NE2-O 3.48Å
254R95.7Very high96Very high102 Ų10242.4 Ų42.439%0.38523%0.234SC..G310 helixtrans-75.7-18.4175.7-62174.566.5-175.25.7111.7R217 D218 E251 E252R217-R254 WeakPolarHBondContact CA-O 3.38Å; R217-R254 HydrophobicContact CG-CB 4.27Å; D218-R254 PolarHBondContact N-O 3.17Å; D218-R254 WeakPolarHBondContact OD1-CB 3.47Å; D218-R254 IonicContact OD1-NE 3.9Å; D218-R254 IonicContact OD2-CZ 3.84Å; D218-R254 IonicContact OD2-NE 3.51Å; D218-R254 PolarHBondContact OD2-NE 3.32Å; D218-R254 IonicContact OD2-NH2 2.79Å; D218-R254 PolarHBondContact OD2-NH2 3.09Å; E251-R254 VanDerWaalsContact CD-NH1 3.31Å; E251-R254 VanDerWaalsContact O-CB 3.32Å; E251-R254 WeakPolarHBondContact O-CB 3.36Å; E251-R254 PolarHBondContact O-N 2.89Å; E251-R254 IonicContact OE1-NH1 2.79Å; E251-R254 IonicContact OE2-CZ 2.65Å; E251-R254 IonicContact OE2-NE 3.59Å; E251-R254 IonicContact OE2-NH1 3.12Å; E251-R254 PolarHBondContact OE2-NH1 3.08Å; E252-R254 VanDerWaalsContact C-N 3.27Å; E252-R254 PolarHBondContact O-N 3.48Å
255Y96.9Very high95.9Very high9 Ų948.5 Ų48.54%0.03527%0.273CS..EExtended strand (participates in β ladder)trans-95.6130.2-177.7-70-101.4000111.4Q216 R217 Q222 V245 V247 E251 E252Q216-Y255 CarbonylContact O-C 3.55Å; Q216-Y255 VanDerWaalsContact O-CA 3.28Å; Q216-Y255 WeakPolarHBondContact O-CA 3.4Å; R217-Y255 HydrophobicContact CB-CD1 4.12Å; R217-Y255 HydrophobicContact CB-CE1 3.97Å; R217-Y255 WeakPolarHBondContact CD-OH 3.3Å; R217-Y255 HydrophobicContact CG-CD2 4.42Å; R217-Y255 HydrophobicContact CG-CE1 4.26Å; R217-Y255 HydrophobicContact CG-CE2 4.08Å; Q222-Y255 HydrophobicContact CG-CE1 4.35Å; V245-Y255 HydrophobicContact CG2-CD1 4.05Å; V245-Y255 HydrophobicContact CG2-CE1 4.49Å; V247-Y255 HydrophobicContact CB-CD2 4.02Å; V247-Y255 HydrophobicContact CB-CE2 3.78Å; V247-Y255 HydrophobicContact CG1-CD1 3.69Å; V247-Y255 HydrophobicContact CG1-CD2 3.59Å; V247-Y255 HydrophobicContact CG1-CE1 3.69Å; V247-Y255 HydrophobicContact CG1-CE2 3.61Å; V247-Y255 HydrophobicContact CG1-CG 3.63Å; E251-Y255 HydrophobicContact CB-CE2 4.35Å; E251-Y255 WeakPolarHBondContact O-CD2 3.44Å; E252-Y255 PolarHBondContact O-N 2.88Å
256T97.6Very high95.9Very high10 Ų1056.1 Ų56.16%0.06131%0.306CS..EExtended strand (participates in β ladder)trans-124133.4176.846.20000110.7W215 Q216 H258 T269 L270 R271W215-T256 WeakPolarHBondContact CA-O 3.31Å; W215-T256 VanDerWaalsContact CE3-C 3.46Å; Q216-T256 PolarHBondContact N-O 2.82Å; Q216-T256 PolarHBondContact O-N 3.48Å; T256-H258 PolarHBondContact OG1-NE2 3.4Å; T256-T269 HydrophobicContact CG2-CG2 3.88Å; T256-L270 CarbonylContact C-O 3.58Å; T256-L270 WeakPolarHBondContact CA-O 3.31Å; T256-R271 HydrophobicContact CG2-CG 3.53Å; T256-R271 VanDerWaalsContact CG2-NE 3.31Å
257C97.9Very high95.9Very high0 Ų056.4 Ų56.40%031%0.309CS..EExtended strand (participates in β ladder)trans-93.8129.8169.1174.50000109.6M187 C201 T214 W215 T269 L270M187-C257 HydrophobicContact CE-CB 3.42Å; M187-C257 VanDerWaalsContact CE-CB 3.42Å; C201-C257 HydrophobicContact CB-CB 3.51Å; C201-C257 WeakPolarHBondContact CB-SG 3.34Å; C201-C257 WeakPolarHBondContact SG-CB 3.44Å; C201-C257 CovalentContact SG-SG 2.03Å; C201-C257 PolarHBondContact SG-SG 3.4Å; T214-C257 CarbonylContact O-C 3.57Å; T214-C257 WeakPolarHBondContact O-CA 3.44Å; W215-C257 HydrophobicContact CD2-CB 4.18Å; W215-C257 HydrophobicContact CE3-CB 4.19Å; W215-C257 HydrophobicContact CH2-CB 4.16Å; W215-C257 HydrophobicContact CZ2-CB 4.12Å; W215-C257 HydrophobicContact CZ3-CB 4.17Å; C257-T269 CarbonylContact O-C 3.58Å; C257-T269 WeakPolarHBondContact O-CA 3.4Å; C257-L270 HydrophobicContact CB-CB 4.27Å; C257-L270 PolarHBondContact N-O 3.49Å; C257-L270 PolarHBondContact O-N 3.04Å
258H97.8Very high95.9Very high33 Ų3359.3 Ų59.315%0.15332%0.324CS..EExtended strand (participates in β ladder)trans-109.3128.5177.6-64-110.5000109.5L213 T214 Q216 T256 L268 T269L213-H258 WeakPolarHBondContact CA-O 3.1Å; T214-H258 PolarHBondContact N-O 2.83Å; T214-H258 PolarHBondContact O-N 2.93Å; Q216-H258 PolarHBondContact OE1-CE1 2.9Å; Q216-H258 PolarHBondContact OE1-NE2 3.02Å; T256-H258 PolarHBondContact OG1-NE2 3.4Å; H258-L268 CarbonylContact C-O 3.59Å; H258-L268 VanDerWaalsContact CA-O 3.32Å; H258-L268 WeakPolarHBondContact CA-O 3.42Å; H258-T269 PolarHBondContact ND1-OG1 3.29Å
259V98.3Very high96Very high0 Ų060.8 Ų60.80%033%0.333CS..EExtended strand (participates in β ladder)trans-121.2119.5-178.4-174.60000109P183 T185 I211 T212 L213 L264 P267 L268 L270P183-V259 HydrophobicContact CG-CG1 3.94Å; T185-V259 HydrophobicContact CG2-CG1 4.31Å; T185-V259 HydrophobicContact CG2-CG2 4.11Å; I211-V259 HydrophobicContact CD1-CG1 3.95Å; I211-V259 HydrophobicContact CG1-CG1 4.3Å; T212-V259 WeakPolarHBondContact O-CA 3.46Å; L213-V259 HydrophobicContact CD1-CG1 4.03Å; L213-V259 HydrophobicContact CD1-CG2 4.49Å; L213-V259 HydrophobicContact CG-CG2 4.3Å; V259-L264 HydrophobicContact CG1-CD1 4.17Å; V259-P267 WeakPolarHBondContact O-CA 3.25Å; V259-L268 HydrophobicContact CB-CB 4.33Å; V259-L268 PolarHBondContact N-O 3.03Å; V259-L268 PolarHBondContact O-N 3.38Å; V259-L270 HydrophobicContact CG2-CD1 4Å
260Q98.3Very high96.2Very high102 Ų10259.9 Ų59.948%0.47732%0.323SS..EExtended strand (participates in β ladder)trans-115.6128.8173.6-49.5-177.422.700109.2I211 T212 P267I211-Q260 VanDerWaalsContact CG1-O 3.32Å; I211-Q260 WeakPolarHBondContact CG1-O 3.15Å; T212-Q260 PolarHBondContact N-O 3.3Å; T212-Q260 PolarHBondContact O-N 2.85Å; Q260-P267 HydrophobicContact CG-CB 4.08Å; Q260-P267 HydrophobicContact CG-CG 4.14Å
261H98Very high96.4Very high16 Ų1664 Ų647%0.07432%0.318CS..  trans-155144.8-179.2-176-101000108.2D181 P183 F206 Y207 P208 E210 I211 G263 L264D181-H261 PolarHBondContact O-CE1 3.5Å; P183-H261 HydrophobicContact CG-CB 4.15Å; F206-H261 AromaticContact CD2-CD2 3.84Å; F206-H261 AromaticContact CD2-NE2 3.65Å; Y207-H261 PolarHBondContact O-CE1 2.91Å; P208-H261 PolarHBondContact O-NE2 3.33Å; E210-H261 PolarHBondContact O-CD2 2.91Å; E210-H261 VanDerWaalsContact O-CD2 3.29Å; I211-H261 HydrophobicContact CD1-CB 4.28Å; I211-H261 HydrophobicContact CG1-CB 4.05Å; H261-G263 PolarHBondContact ND1-N 3.3Å; H261-G263 PolarHBondContact O-N 2.78Å; H261-L264 HydrophobicContact CB-CD1 3.96Å; H261-L264 HydrophobicContact CB-CG 4.15Å; H261-L264 WeakPolarHBondContact O-CB 3.37Å; H261-L264 PolarHBondContact O-N 3.26Å
262E95.4Very high96.3Very high152 Ų15263.2 Ų63.271%0.7131%0.313SS*.THydrogen-bonded Turntrans-58.9-32.4-178.6-174.1174.1143.700112.5T180 L264T180-E262 HydrophobicContact CG2-CB 4.05Å; T180-E262 HydrophobicContact CG2-CG 4.21Å; E262-L264 PolarHBondContact O-N 3.16Å
263G95.2Very high95.9Very high20 Ų2070 Ų7021%0.20635%0.345CS..THydrogen-bonded Turntrans-71.8-7.7177.800000114.5H261H261-G263 PolarHBondContact ND1-N 3.3Å; H261-G263 PolarHBondContact O-N 2.78Å
264L97.5Very high95.1Very high24 Ų2469.2 Ų69.213%0.12635%0.348CS..SBendtrans-97.1127.7176.9-65.3170.5000109.9P182 P183 V259 H261 E262 K266 L268P182-L264 HydrophobicContact CB-CD2 3.92Å; P183-L264 HydrophobicContact CG-CD1 3.88Å; P183-L264 HydrophobicContact CG-CD2 4.4Å; P183-L264 HydrophobicContact CG-CG 4.21Å; V259-L264 HydrophobicContact CG1-CD1 4.17Å; H261-L264 HydrophobicContact CB-CD1 3.96Å; H261-L264 HydrophobicContact CB-CG 4.15Å; H261-L264 WeakPolarHBondContact O-CB 3.37Å; H261-L264 PolarHBondContact O-N 3.26Å; E262-L264 PolarHBondContact O-N 3.16Å; L264-K266 WeakPolarHBondContact CB-O 3.49Å; L264-K266 PolarHBondContact O-N 2.97Å; L264-L268 HydrophobicContact CD1-CB 4.47Å; L264-L268 HydrophobicContact CD1-CD1 3.89Å; L264-L268 HydrophobicContact CD1-CG 3.84Å; L264-L268 HydrophobicContact CD2-CD1 3.62Å; L264-L268 HydrophobicContact CD2-CG 3.92Å; L264-L268 HydrophobicContact CG-CD1 4.42Å; L264-L268 HydrophobicContact CG-CG 4.47Å
265P96Very high93.6Very high132 Ų13269.2 Ų69.286%0.85736%0.363SS*.SBendtrans-65.4-25178.127-34.7000112.5
266K96.7Very high91.3Very high164 Ų16474.2 Ų74.271%0.71340%0.399SS*.SBendtrans-146.7151.6173.1-64.1-175.7-177.8178.10108.9L264 L268L264-K266 WeakPolarHBondContact CB-O 3.49Å; L264-K266 PolarHBondContact O-N 2.97Å; K266-L268 PolarHBondContact O-N 3.39Å
267P97.1Very high88.9Confident79 Ų7981.4 Ų81.451%0.51343%0.432SS..  trans-50.6137.8171.1-28.436.6000112V259 Q260V259-P267 WeakPolarHBondContact O-CA 3.25Å; Q260-P267 HydrophobicContact CG-CB 4.08Å; Q260-P267 HydrophobicContact CG-CG 4.14Å
268L97.3Very high86.3Confident61 Ų6186.5 Ų86.532%0.31947%0.465SS..EExtended strand (participates in β ladder)trans-89.4141.2173.4-66.5176.5000109.8T185 H258 V259 L264 K266T185-L268 HydrophobicContact CG2-CD1 4.31Å; H258-L268 CarbonylContact C-O 3.59Å; H258-L268 VanDerWaalsContact CA-O 3.32Å; H258-L268 WeakPolarHBondContact CA-O 3.42Å; V259-L268 HydrophobicContact CB-CB 4.33Å; V259-L268 PolarHBondContact N-O 3.03Å; V259-L268 PolarHBondContact O-N 3.38Å; L264-L268 HydrophobicContact CD1-CB 4.47Å; L264-L268 HydrophobicContact CD1-CD1 3.89Å; L264-L268 HydrophobicContact CD1-CG 3.84Å; L264-L268 HydrophobicContact CD2-CD1 3.62Å; L264-L268 HydrophobicContact CD2-CG 3.92Å; L264-L268 HydrophobicContact CG-CD1 4.42Å; L264-L268 HydrophobicContact CG-CG 4.47Å; K266-L268 PolarHBondContact O-N 3.39Å
269T97.3Very high84.1Confident79 Ų7991.2 Ų91.249%0.48550%0.497SS..EExtended strand (participates in β ladder)trans-120.3118.5170.8-59.40000108.2T256 C257 H258T256-T269 HydrophobicContact CG2-CG2 3.88Å; C257-T269 CarbonylContact O-C 3.58Å; C257-T269 WeakPolarHBondContact O-CA 3.4Å; H258-T269 PolarHBondContact ND1-OG1 3.29Å
270L96Very high82.1Confident36 Ų3695.1 Ų95.119%0.18852%0.52CS..EExtended strand (participates in β ladder)trans-109.5137.5-177-63.2156.6000109T185 M187 T256 C257 V259T185-L270 VanDerWaalsContact CB-CD1 3.49Å; T185-L270 HydrophobicContact CG2-CD1 4.02Å; M187-L270 HydrophobicContact CE-CB 3.83Å; M187-L270 VanDerWaalsContact CE-O 3.28Å; M187-L270 WeakPolarHBondContact CE-O 3.04Å; T256-L270 CarbonylContact C-O 3.58Å; T256-L270 WeakPolarHBondContact CA-O 3.31Å; C257-L270 HydrophobicContact CB-CB 4.27Å; C257-L270 PolarHBondContact N-O 3.49Å; C257-L270 PolarHBondContact O-N 3.04Å; V259-L270 HydrophobicContact CG2-CD1 4Å
271R94.2Very high80.1Confident153 Ų15394.4 Ų94.458%0.57753%0.525SS*.EExtended strand (participates in β ladder)trans-116.8153.9167.2-73.1-176.2178.1152.10.1108.9T256 E273T256-R271 HydrophobicContact CG2-CG 3.53Å; T256-R271 VanDerWaalsContact CG2-NE 3.31Å; R271-E273 PolarHBondContact O-N 3.17Å
272W92.3Very high78.3Confident43 Ų4399.2 Ų99.216%0.16355%0.55CS..  trans-72.1127.4174.6173.970.2000108.8M187 H189 L199 E252 Q253 P274M187-W272 WeakPolarHBondContact SD-CA 3.42Å; M187-W272 HydrophobicContact SD-CB 3.79Å; M187-W272 PolarHBondContact SD-N 3.34Å; H189-W272 HydrophobicContact CB-CZ2 4.18Å; H189-W272 VanDerWaalsContact CB-NE1 3.26Å; H189-W272 AromaticContact CG-CE2 3.93Å; H189-W272 AromaticContact CG-CZ2 3.94Å; H189-W272 AromaticContact CG-NE1 3.95Å; L199-W272 HydrophobicContact CD1-CB 4.23Å; L199-W272 HydrophobicContact CD2-CB 3.85Å; L199-W272 HydrophobicContact CD2-CD2 4.29Å; L199-W272 HydrophobicContact CD2-CG 3.72Å; E252-W272 HydrophobicContact CB-CD2 4.23Å; E252-W272 HydrophobicContact CB-CE3 3.44Å; E252-W272 VanDerWaalsContact CB-CE3 3.44Å; E252-W272 HydrophobicContact CB-CZ3 3.92Å; E252-W272 HydrophobicContact CG-CE3 3.84Å; E252-W272 HydrophobicContact CG-CZ3 3.96Å; Q253-W272 PolarHBondContact NE2-O 3.48Å; W272-P274 HydrophobicContact CE3-CG 4.36Å; W272-P274 HydrophobicContact CH2-CB 4Å; W272-P274 HydrophobicContact CH2-CG 3.7Å; W272-P274 HydrophobicContact CZ2-CB 4.13Å; W272-P274 HydrophobicContact CZ2-CG 4.2Å; W272-P274 HydrophobicContact CZ3-CG 3.78Å
273E84.4Confident76.6Confident160 Ų16097.6 Ų97.675%0.74855%0.55SS**  trans-111.3126.7170.3-72.9-177.9174.500108.4R271 S275R271-E273 PolarHBondContact O-N 3.17Å; E273-S275 PolarHBondContact O-N 3.47Å
274P78.1Confident75.1Confident79 Ų7998.8 Ų98.851%0.51356%0.562SS.*  trans-56.4130.3171.5-17.226.4000109W272 S276W272-P274 HydrophobicContact CE3-CG 4.36Å; W272-P274 HydrophobicContact CH2-CB 4Å; W272-P274 HydrophobicContact CH2-CG 3.7Å; W272-P274 HydrophobicContact CZ2-CB 4.13Å; W272-P274 HydrophobicContact CZ2-CG 4.2Å; W272-P274 HydrophobicContact CZ3-CG 3.78Å; P274-S276 PolarHBondContact O-N 3.1Å
275S62.5Low73.8Confident102 Ų102102 Ų10271%0.71358%0.579SS**  trans-60.7113.3178.662.70000109.3E273 Q277E273-S275 PolarHBondContact O-N 3.47Å; S275-Q277 PolarHBondContact O-N 3.01Å
276S48.7Very low72.6Confident113 Ų113100.4 Ų100.479%0.7956%0.561SS**  trans-76.564.1167.262.80000108.3P274 P278P274-S276 PolarHBondContact O-N 3.1Å; S276-P278 WeakPolarHBondContact O-CD 3.35Å
277Q47.5Very low71.5Confident161 Ų16194.9 Ų94.975%0.75255%0.546SS*.  trans-69.5112.8156.6-77.4-167.3-15.100105.4S275 T279S275-Q277 PolarHBondContact O-N 3.01Å; Q277-T279 PolarHBondContact O-N 2.87Å
278P44.2Very low70.6Confident107 Ų10792.5 Ų92.570%0.69554%0.537SS*.  trans-60115.3168.325.9-30.7000105.3S276 V280S276-P278 WeakPolarHBondContact O-CD 3.35Å; P278-V280 PolarHBondContact O-N 2.66Å
279T51.9Low69.9Low133 Ų13395 Ų9582%0.81655%0.55SS*.  trans-62.183.3162.5-40.60000105.1Q277 P281Q277-T279 PolarHBondContact O-N 2.87Å; T279-P281 VanDerWaalsContact O-CD 3.23Å; T279-P281 WeakPolarHBondContact O-CD 3.31Å
280V55.4Low69.1Low81 Ų8195.9 Ų95.949%0.49156%0.555SS.*  trans-53.4117167.7176.70000103.3P278 I282 I285P278-V280 PolarHBondContact O-N 2.66Å; V280-I282 PolarHBondContact O-N 2.65Å; V280-I285 HydrophobicContact CG1-CD1 3.59Å
281P56.1Low68.3Low87 Ų8799.8 Ų99.857%0.56558%0.575SS**  trans-71.289.5-175.827.7-31.4000106.2T279 V283 G284 I285T279-P281 VanDerWaalsContact O-CD 3.23Å; T279-P281 WeakPolarHBondContact O-CD 3.31Å; P281-V283 PolarHBondContact O-N 2.94Å; P281-G284 WeakPolarHBondContact O-CA 3.44Å; P281-G284 PolarHBondContact O-N 2.67Å; P281-I285 PolarHBondContact O-N 3.04Å
282I60.2Low67.6Low118 Ų11897.7 Ų97.761%0.60558%0.575SS**Hα-helixtrans-52.7-32.8178-66.4172000109V280 G284 I285 I286V280-I282 PolarHBondContact O-N 2.65Å; I282-G284 PolarHBondContact O-N 3.35Å; I282-I285 PolarHBondContact O-N 3.11Å; I282-I286 HydrophobicContact CG2-CD1 3.77Å; I282-I286 HydrophobicContact CG2-CG1 4.41Å; I282-I286 VanDerWaalsContact O-CG1 3.27Å; I282-I286 WeakPolarHBondContact O-CG1 3.36Å; I282-I286 PolarHBondContact O-N 2.97Å
283V59.8Low67Low118 Ų11897.1 Ų97.172%0.71558%0.583SS**Hα-helixtrans-61-40.9173.6-175.40000112.9P281 I286 A287P281-V283 PolarHBondContact O-N 2.94Å; V283-I286 PolarHBondContact O-N 2.89Å; V283-A287 WeakPolarHBondContact O-CB 3.41Å; V283-A287 PolarHBondContact O-N 2.9Å
284G64.3Low66.8Low44 Ų4492.4 Ų92.445%0.45457%0.571SS.*Hα-helixtrans-69.3-36.7179.500000112.8P281 I282 G288P281-G284 WeakPolarHBondContact O-CA 3.44Å; P281-G284 PolarHBondContact O-N 2.67Å; I282-G284 PolarHBondContact O-N 3.35Å; G284-G288 PolarHBondContact O-N 3.16Å
285I70.7Confident67Low93 Ų9393.4 Ų93.448%0.47758%0.575SS.*Hα-helixtrans-69.1-44175.7-61.7176.4000110.3V280 P281 I282 G288 L289V280-I285 HydrophobicContact CG1-CD1 3.59Å; P281-I285 PolarHBondContact O-N 3.04Å; I282-I285 PolarHBondContact O-N 3.11Å; I285-G288 PolarHBondContact O-N 3.42Å; I285-L289 HydrophobicContact CG2-CD1 3.97Å; I285-L289 HydrophobicContact CG2-CG 4.46Å; I285-L289 WeakPolarHBondContact O-CB 3.35Å; I285-L289 WeakPolarHBondContact O-CG 3.43Å; I285-L289 PolarHBondContact O-N 3.48Å
286I70.8Confident67.8Low97 Ų9793.6 Ų93.650%0.49757%0.567SS.*Hα-helixtrans-63.4-46.6177.3-67.1169.2000110.7I282 V283 G288 L289 V290I282-I286 HydrophobicContact CG2-CD1 3.77Å; I282-I286 HydrophobicContact CG2-CG1 4.41Å; I282-I286 VanDerWaalsContact O-CG1 3.27Å; I282-I286 WeakPolarHBondContact O-CG1 3.36Å; I282-I286 PolarHBondContact O-N 2.97Å; V283-I286 PolarHBondContact O-N 2.89Å; I286-G288 VanDerWaalsContact C-N 3.33Å; I286-G288 PolarHBondContact O-N 3.41Å; I286-L289 PolarHBondContact O-N 3.22Å; I286-V290 HydrophobicContact CG2-CG2 4.32Å; I286-V290 VanDerWaalsContact O-CG2 3.28Å; I286-V290 WeakPolarHBondContact O-CG2 3.49Å; I286-V290 PolarHBondContact O-N 3.09Å
287A72.5Confident69.1Low48 Ų4892.3 Ų92.340%0.39756%0.555SS.*Hα-helixtrans-60.5-42.5177.400000111.9V283 V290 L291V283-A287 WeakPolarHBondContact O-CB 3.41Å; V283-A287 PolarHBondContact O-N 2.9Å; A287-V290 PolarHBondContact O-N 3.32Å; A287-L291 WeakPolarHBondContact O-CB 3.28Å; A287-L291 VanDerWaalsContact O-CG 3.3Å; A287-L291 WeakPolarHBondContact O-CG 3.39Å; A287-L291 PolarHBondContact O-N 3.35Å
288G77.8Confident70.6Confident30 Ų3086.7 Ų86.731%0.30954%0.54SS..Hα-helixtrans-62-44.1175.700000113.1G284 I285 I286 L291 L292G284-G288 PolarHBondContact O-N 3.16Å; I285-G288 PolarHBondContact O-N 3.42Å; I286-G288 VanDerWaalsContact C-N 3.33Å; I286-G288 PolarHBondContact O-N 3.41Å; G288-L291 PolarHBondContact O-N 2.94Å; G288-L292 WeakPolarHBondContact O-CB 3.32Å; G288-L292 WeakPolarHBondContact O-CG 3.46Å; G288-L292 PolarHBondContact O-N 3.45Å
289L82.9Confident72.2Confident113 Ų11384.4 Ų84.459%0.59253%0.53SS*.Hα-helixtrans-67.3-39.2178.1-73.2171.7000112.6I285 I286 L292 G293I285-L289 HydrophobicContact CG2-CD1 3.97Å; I285-L289 HydrophobicContact CG2-CG 4.46Å; I285-L289 WeakPolarHBondContact O-CB 3.35Å; I285-L289 WeakPolarHBondContact O-CG 3.43Å; I285-L289 PolarHBondContact O-N 3.48Å; I286-L289 PolarHBondContact O-N 3.22Å; L289-L292 PolarHBondContact O-N 3Å; L289-G293 PolarHBondContact O-N 3.39Å
290V81.4Confident73.5Confident97 Ų9782 Ų8259%0.58852%0.515SS*.Hα-helixtrans-64.9-43.4176.1171.20000110.9I286 A287 G293 A294I286-V290 HydrophobicContact CG2-CG2 4.32Å; I286-V290 VanDerWaalsContact O-CG2 3.28Å; I286-V290 WeakPolarHBondContact O-CG2 3.49Å; I286-V290 PolarHBondContact O-N 3.09Å; A287-V290 PolarHBondContact O-N 3.32Å; V290-G293 PolarHBondContact O-N 3Å; V290-A294 WeakPolarHBondContact O-CB 3.42Å; V290-A294 PolarHBondContact O-N 3.03Å
291L79.4Confident74.6Confident119 Ų11981.9 Ų81.962%0.62351%0.514SS*.Hα-helixtrans-63.8-45.2176.7-74.2169.3000111.9A287 G288 G293 A294 V295A287-L291 WeakPolarHBondContact O-CB 3.28Å; A287-L291 VanDerWaalsContact O-CG 3.3Å; A287-L291 WeakPolarHBondContact O-CG 3.39Å; A287-L291 PolarHBondContact O-N 3.35Å; G288-L291 PolarHBondContact O-N 2.94Å; L291-G293 VanDerWaalsContact C-N 3.35Å; L291-G293 PolarHBondContact O-N 3.11Å; L291-A294 PolarHBondContact O-N 3.13Å; L291-V295 VanDerWaalsContact O-CG2 3.31Å; L291-V295 WeakPolarHBondContact O-CG2 3.42Å; L291-V295 PolarHBondContact O-N 3.5Å
292L79.4Confident75.5Confident108 Ų10880.5 Ų80.557%0.56551%0.51SS*.Hα-helixtrans-60.6-44.4175.3-82.9161.2000111.7G288 L289 A294 V295 I296G288-L292 WeakPolarHBondContact O-CB 3.32Å; G288-L292 WeakPolarHBondContact O-CG 3.46Å; G288-L292 PolarHBondContact O-N 3.45Å; L289-L292 PolarHBondContact O-N 3Å; L292-A294 PolarHBondContact O-N 3Å; L292-V295 PolarHBondContact O-N 2.85Å; L292-I296 VanDerWaalsContact O-CG1 3.26Å; L292-I296 WeakPolarHBondContact O-CG1 3.42Å; L292-I296 PolarHBondContact O-N 3.49Å
293G79.6Confident76.1Confident32 Ų3277.7 Ų77.733%0.3350%0.504SS..Hα-helixtrans-57.6-48174.600000112L289 V290 L291 V295 I296 T297L289-G293 PolarHBondContact O-N 3.39Å; V290-G293 PolarHBondContact O-N 3Å; L291-G293 VanDerWaalsContact C-N 3.35Å; L291-G293 PolarHBondContact O-N 3.11Å; G293-V295 PolarHBondContact O-N 3.3Å; G293-I296 PolarHBondContact O-N 2.71Å; G293-T297 WeakPolarHBondContact O-CB 3.37Å; G293-T297 PolarHBondContact O-N 2.87Å; G293-T297 PolarHBondContact O-OG1 3.35Å
294A79.8Confident76.8Confident60 Ų6076.3 Ų76.350%0.49650%0.496SS..Hα-helixtrans-62.2-41.9178.700000112.7V290 L291 L292 T297 G298V290-A294 WeakPolarHBondContact O-CB 3.42Å; V290-A294 PolarHBondContact O-N 3.03Å; L291-A294 PolarHBondContact O-N 3.13Å; L292-A294 PolarHBondContact O-N 3Å; A294-T297 PolarHBondContact O-N 3.16Å; A294-G298 PolarHBondContact O-N 3.5Å
295V82.8Confident77.3Confident101 Ų10180.4 Ų80.461%0.61251%0.505SS*.Hα-helixtrans-64.7-45.6177.8171.80000111.3L291 L292 G293 T297 G298 A299L291-V295 VanDerWaalsContact O-CG2 3.31Å; L291-V295 WeakPolarHBondContact O-CG2 3.42Å; L291-V295 PolarHBondContact O-N 3.5Å; L292-V295 PolarHBondContact O-N 2.85Å; G293-V295 PolarHBondContact O-N 3.3Å; V295-T297 VanDerWaalsContact C-N 3.34Å; V295-T297 PolarHBondContact O-N 2.92Å; V295-G298 PolarHBondContact O-N 3.13Å; V295-A299 WeakPolarHBondContact O-CB 3.28Å; V295-A299 PolarHBondContact O-N 3.22Å
296I79.3Confident77.4Confident106 Ų10685.8 Ų85.854%0.54452%0.519SS..Hα-helixtrans-62.3-45.4178-67.3167.9000110L292 G293 G298 A299 V300L292-I296 VanDerWaalsContact O-CG1 3.26Å; L292-I296 WeakPolarHBondContact O-CG1 3.42Å; L292-I296 PolarHBondContact O-N 3.49Å; G293-I296 PolarHBondContact O-N 2.71Å; I296-G298 PolarHBondContact O-N 3.42Å; I296-A299 PolarHBondContact O-N 2.87Å; I296-V300 HydrophobicContact CG2-CG2 4.4Å; I296-V300 VanDerWaalsContact O-CG2 3.29Å; I296-V300 WeakPolarHBondContact O-CG2 3.24Å; I296-V300 PolarHBondContact O-N 2.91Å
297T75.8Confident77.2Confident86 Ų8690.7 Ų90.753%0.52853%0.532SS..Hα-helixtrans-62.8-43.9179.4-40.20000111G293 A294 V295 V300 V301G293-T297 WeakPolarHBondContact O-CB 3.37Å; G293-T297 PolarHBondContact O-N 2.87Å; G293-T297 PolarHBondContact O-OG1 3.35Å; A294-T297 PolarHBondContact O-N 3.16Å; V295-T297 VanDerWaalsContact C-N 3.34Å; V295-T297 PolarHBondContact O-N 2.92Å; T297-V300 PolarHBondContact O-N 3.44Å; T297-V301 VanDerWaalsContact O-CG2 3.29Å; T297-V301 WeakPolarHBondContact O-CG2 3.37Å; T297-V301 PolarHBondContact O-N 3.15Å
298G77.7Confident76.7Confident42 Ų4297.9 Ų97.943%0.43355%0.548SS..Hα-helixtrans-61.6-43.4175.300000113.1A294 V295 I296 V301 A302A294-G298 PolarHBondContact O-N 3.5Å; V295-G298 PolarHBondContact O-N 3.13Å; I296-G298 PolarHBondContact O-N 3.42Å; G298-V301 PolarHBondContact O-N 2.73Å; G298-A302 WeakPolarHBondContact O-CB 3.47Å; G298-A302 PolarHBondContact O-N 2.96Å
299A78.6Confident75.6Confident59 Ų59102.9 Ų102.949%0.48857%0.568SS.*Hα-helixtrans-64.6-41.1177.500000112.3V295 I296 A302 A303V295-A299 WeakPolarHBondContact O-CB 3.28Å; V295-A299 PolarHBondContact O-N 3.22Å; I296-A299 PolarHBondContact O-N 2.87Å; A299-A302 PolarHBondContact O-N 2.86Å; A299-A303 VanDerWaalsContact O-CB 3.3Å; A299-A303 WeakPolarHBondContact O-CB 3.14Å; A299-A303 PolarHBondContact O-N 3.45Å
300V79.4Confident74.3Confident83 Ų83100.8 Ų100.850%0.50356%0.563SS.*Hα-helixtrans-64.9-45.3176.3172.20000110.8I296 T297 A302 A303 V304I296-V300 HydrophobicContact CG2-CG2 4.4Å; I296-V300 VanDerWaalsContact O-CG2 3.29Å; I296-V300 WeakPolarHBondContact O-CG2 3.24Å; I296-V300 PolarHBondContact O-N 2.91Å; T297-V300 PolarHBondContact O-N 3.44Å; V300-A302 PolarHBondContact O-N 3.2Å; V300-A303 PolarHBondContact O-N 3.17Å; V300-V304 HydrophobicContact CG1-CG2 4.34Å; V300-V304 WeakPolarHBondContact O-CB 3.38Å; V300-V304 VanDerWaalsContact O-CG2 3.27Å; V300-V304 WeakPolarHBondContact O-CG2 3.47Å; V300-V304 PolarHBondContact O-N 2.73Å
301V78.2Confident72.9Confident78 Ų78100.2 Ų100.247%0.47356%0.564SS.*Hα-helixtrans-61.4-45.5177172.30000110.8T297 G298 A303 V304 M305T297-V301 VanDerWaalsContact O-CG2 3.29Å; T297-V301 WeakPolarHBondContact O-CG2 3.37Å; T297-V301 PolarHBondContact O-N 3.15Å; G298-V301 PolarHBondContact O-N 2.73Å; V301-A303 PolarHBondContact O-N 3.19Å; V301-V304 PolarHBondContact O-N 3.23Å; V301-M305 HydrophobicContact CG1-CG 4.45Å; V301-M305 HydrophobicContact CG1-SD 4.09Å; V301-M305 WeakPolarHBondContact O-CB 3.36Å; V301-M305 WeakPolarHBondContact O-CG 3.39Å; V301-M305 PolarHBondContact O-N 2.7Å
302A74.3Confident71.4Confident58 Ų58101.7 Ų101.748%0.47957%0.572SS.*Hα-helixtrans-61.4-43.3176.800000112.3G298 A299 V300 M305 W306G298-A302 WeakPolarHBondContact O-CB 3.47Å; G298-A302 PolarHBondContact O-N 2.96Å; A299-A302 PolarHBondContact O-N 2.86Å; V300-A302 PolarHBondContact O-N 3.2Å; A302-M305 PolarHBondContact O-N 2.92Å; A302-W306 WeakPolarHBondContact O-CB 3.44Å; A302-W306 PolarHBondContact O-N 2.92Å
303A74.8Confident69.9Low59 Ų59106.9 Ų106.949%0.48858%0.584SS.*Hα-helixtrans-64.8-41.6176.900000112.3A299 V300 V301 W306 R307A299-A303 VanDerWaalsContact O-CB 3.3Å; A299-A303 WeakPolarHBondContact O-CB 3.14Å; A299-A303 PolarHBondContact O-N 3.45Å; V300-A303 PolarHBondContact O-N 3.17Å; V301-A303 PolarHBondContact O-N 3.19Å; A303-W306 PolarHBondContact O-N 3.43Å; A303-R307 WeakPolarHBondContact O-CB 2.87Å; A303-R307 PolarHBondContact O-N 3.24Å
304V74.2Confident68.1Low90 Ų90115.3 Ų115.355%0.54561%0.611SS.*Hα-helixtrans-65.4-42.9176.4170.40000111V300 V301 R307 R308V300-V304 HydrophobicContact CG1-CG2 4.34Å; V300-V304 WeakPolarHBondContact O-CB 3.38Å; V300-V304 VanDerWaalsContact O-CG2 3.27Å; V300-V304 WeakPolarHBondContact O-CG2 3.47Å; V300-V304 PolarHBondContact O-N 2.73Å; V301-V304 PolarHBondContact O-N 3.23Å; V304-R307 PolarHBondContact O-N 3.44Å; V304-R308 WeakPolarHBondContact O-CB 3.43Å; V304-R308 PolarHBondContact O-N 3.42Å
305M74.1Confident66Low129 Ų129116.3 Ų116.364%0.63563%0.628SS**Hα-helixtrans-63.6-42.6175.8-74.1-176.968.300112V301 A302 R307 R308 N309V301-M305 HydrophobicContact CG1-CG 4.45Å; V301-M305 HydrophobicContact CG1-SD 4.09Å; V301-M305 WeakPolarHBondContact O-CB 3.36Å; V301-M305 WeakPolarHBondContact O-CG 3.39Å; V301-M305 PolarHBondContact O-N 2.7Å; A302-M305 PolarHBondContact O-N 2.92Å; M305-R307 VanDerWaalsContact C-N 3.35Å; M305-R307 PolarHBondContact O-N 2.93Å; M305-R308 PolarHBondContact O-N 2.88Å; M305-N309 PolarHBondContact O-N 3.13Å
306W72.6Confident63.6Low207 Ų207115.4 Ų115.478%0.78464%0.639SS**Hα-helixtrans-59.8-47.2173.8-167.3-48.1000110.8A302 A303 R308 N309 S310A302-W306 WeakPolarHBondContact O-CB 3.44Å; A302-W306 PolarHBondContact O-N 2.92Å; A303-W306 PolarHBondContact O-N 3.43Å; W306-R308 VanDerWaalsContact C-N 3.32Å; W306-R308 PolarHBondContact O-N 2.68Å; W306-N309 PolarHBondContact O-N 3.21Å; W306-S310 PolarHBondContact O-N 2.96Å; W306-S310 PolarHBondContact O-OG 3.24Å
307R67.2Low61.4Low200 Ų200115.7 Ų115.776%0.75565%0.65SS**Hα-helixtrans-61.7-41.3-179.1-151.7174.1-167.1178.23.1111.5A303 V304 M305 N309 S310 S311A303-R307 WeakPolarHBondContact O-CB 2.87Å; A303-R307 PolarHBondContact O-N 3.24Å; V304-R307 PolarHBondContact O-N 3.44Å; M305-R307 VanDerWaalsContact C-N 3.35Å; M305-R307 PolarHBondContact O-N 2.93Å; R307-N309 PolarHBondContact O-N 3.08Å; R307-S310 WeakPolarHBondContact CA-OG 3.04Å; R307-S310 PolarHBondContact O-N 3.24Å; R307-S310 PolarHBondContact O-OG 2.98Å; R307-S311 PolarHBondContact O-N 2.78Å; R307-S311 VanDerWaalsContact O-N 3.16Å; R307-S311 PolarHBondContact O-OG 2.63Å
308R61.5Low59.4Low198 Ų198122.3 Ų122.375%0.74767%0.667SS**Hα-helixtrans-66-34.5176.8-164.4173.6175.7168.6-1.2112.7V304 M305 W306 S311V304-R308 WeakPolarHBondContact O-CB 3.43Å; V304-R308 PolarHBondContact O-N 3.42Å; M305-R308 PolarHBondContact O-N 2.88Å; W306-R308 VanDerWaalsContact C-N 3.32Å; W306-R308 PolarHBondContact O-N 2.68Å; R308-S311 PolarHBondContact O-OG 2.85Å
309N55.5Low57.4Low135 Ų135126.3 Ų126.372%0.72269%0.689SS**Hα-helixtrans-78.4-22.1176.4-136.617.1000113M305 W306 R307M305-N309 PolarHBondContact O-N 3.13Å; W306-N309 PolarHBondContact O-N 3.21Å; R307-N309 PolarHBondContact O-N 3.08Å
310S54.3Low55.3Low70 Ų70132.4 Ų132.449%0.4971%0.707SS.*Hα-helixtrans-84.2-20175.164.10000114.4W306 R307W306-S310 PolarHBondContact O-N 2.96Å; W306-S310 PolarHBondContact O-OG 3.24Å; R307-S310 WeakPolarHBondContact CA-OG 3.04Å; R307-S310 PolarHBondContact O-N 3.24Å; R307-S310 PolarHBondContact O-OG 2.98Å
311S52.9Low53.2Low85 Ų85132.9 Ų132.959%0.59472%0.72SS**Hα-helixtrans-81.9-17.3178.148.50000114.6R307 R308 R313R307-S311 PolarHBondContact O-N 2.78Å; R307-S311 VanDerWaalsContact O-N 3.16Å; R307-S311 PolarHBondContact O-OG 2.63Å; R308-S311 PolarHBondContact O-OG 2.85Å; S311-R313 PolarHBondContact O-N 3.33Å
312D48.5Very low51.1Low149 Ų149134.1 Ų134.180%0.79774%0.738SS**THydrogen-bonded Turntrans-815.1175-95.3-15.3000113.6
313R47.6Very low49.2Very low217 Ų217136.7 Ų136.782%0.81975%0.753SS**SBendtrans-137.860.3-173.9-152.7177.5-172165.42113.4S311S311-R313 PolarHBondContact O-N 3.33Å
314K40.5Very low47.4Very low209 Ų209139.8 Ų139.891%0.90977%0.771SS**  trans177.7112.1141.1-101.6164.7179.3-176.50112.4
315G35.8Very low45.7Very low82 Ų82142.8 Ų142.885%0.84578%0.784SS**  trans-86.2164.6158.100000112.5
316G33.3Very low44.1Very low81 Ų81142.6 Ų142.684%0.83580%0.795SS**  trans107.2106.8144.700000119.5
317S33.3Very low42.4Very low113 Ų113137.1 Ų137.179%0.7979%0.794SS**  trans92.5113.3131.3-161.70000123
318Y33.3Very low41.1Very low224 Ų224136.9 Ų136.988%0.87880%0.801SS**  trans16135.4138.1-74.1-91000122.1
319S34.5Very low39.7Very low127 Ų127131 Ų13189%0.88880%0.803SS**  -179.5177.310434.60000112.6
320Q34.8Very low38.9Very low186 Ų186129.5 Ų129.587%0.86980%0.803SS**  trans-112.7149.5-136.8178.5179.81.800114.4
321A35.8Very low38.2Very low93 Ų93133.4 Ų133.477%0.76982%0.818SS**  trans52.2136.6148.700000123.8
322A34.3Very low37.4Very low104 Ų104134.9 Ų134.986%0.8682%0.823SS**  -162.1138.4112.200000111.7
323S34.3Very low36.9Very low113 Ų113132.4 Ų132.479%0.7982%0.817SS**  trans-82.4161.2178.756.30000113.4
324S36.5Very low36.5Very low123 Ų123130.1 Ų130.186%0.8682%0.821SS**  -157.4125.2128.540.50000110.5
325D38.3Very low36.7Very low154 Ų154126.8 Ų126.882%0.82482%0.818SS**  trans-79.1154.9172.6-81.7-46000111.5
326S40.7Very low36.9Very low125 Ų125127.8 Ų127.887%0.87482%0.818SS**  trans-158.9119.2143.7-69.60000109.6
327A38.5Very low37.1Very low92 Ų92129.8 Ų129.876%0.7682%0.818SS**  trans-60.1174.917700000112.9
328Q38.6Very low37.3Very low195 Ų195133.5 Ų133.591%0.91182%0.82SS**  cis179153.635.7-153169.34.200107.1
329G32.9Very low37.8Very low75 Ų75132.7 Ų132.777%0.77384%0.838SS**  trans152114.6159.300000114.7
330S39.1Very low38Very low103 Ų103133 Ų13372%0.7284%0.835SS**  trans-100.5175.1-159.8-44.40000114.5
331D37.8Very low38.2Very low151 Ų151130.2 Ų130.281%0.80783%0.833SS**  trans81148.7151.6-62.9-17.7000119.6
332V36.3Very low38.3Very low116 Ų116132.2 Ų132.270%0.70384%0.837SS**  cis-166.8145.1-24.61310000104.4
333S38.7Very low38.5Very low97 Ų97133.9 Ų133.968%0.67884%0.836SS**  trans14.6133.5151.3-42.30000121.4
334L39.9Very low38.8Very low170 Ų170135.2 Ų135.289%0.8984%0.838SS**  168.9135.399.8-91.7167.3000113.3
335T45.2Very low38.9Very low138 Ų138136 Ų13685%0.84784%0.837SS**  trans-73.1138.1161.8-28.80000110.5
336A38.8Very low39Very low103 Ų103134.7 Ų134.785%0.85184%0.838SS**  trans-169.6152146.200000113.2
337C36.9Very low38.8Very low123 Ų123135.5 Ų135.583%0.83184%0.835SS**  trans-75151.7-168.4-790000117.5
338K38.9Very low38.9Very low191 Ų191139.1 Ų139.183%0.8384%0.841SS**  66.5121.8125.8-158.3178-164.6178.10120.4
339V43.4Very low38.9Very low207 Ų207134 Ų134100%1.25584%0.835SS**  -132.30120177.30000107.6

Retrieved 339 of 339 residues in 75.6 ms (Link to these results)

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