A0A060VCZ9_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCZ9, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.3Very high98.2Very high99 Ų9937.2 Ų37.269%0.69220%0.199SC*.  0148.90-49.70000107.4V102S1-V102 VanDerWaalsContact CA-O 3.24Å; S1-V102 WeakPolarHBondContact CA-O 3.4Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å
2H97.9Very high98.2Very high45 Ų4535.3 Ų35.321%0.20819%0.19CC..EExtended strand (participates in β ladder)trans-138.4163.5-178.4-67.2-77000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.02Å; H2-D28 IonicContact CE1-OD2 2.81Å; H2-D28 IonicContact CG-OD2 3.42Å; H2-D28 IonicContact ND1-OD1 2.74Å; H2-D28 IonicContact ND1-OD2 3.82Å; H2-D28 PolarHBondContact ND1-OD2 3.23Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.23Å; H2-V102 HydrophobicContact CB-CG2 4.09Å; H2-V102 PolarHBondContact N-O 3.32Å; H2-V102 PolarHBondContact O-N 2.82Å; H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.48Å
3S98.4Very high98Very high13 Ų1337.5 Ų37.59%0.09120%0.195CC..EExtended strand (participates in β ladder)trans-139.5149.7-178.460.60000112R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.3Å; S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.24Å; S3-D28 PolarHBondContact N-OD1 3.11Å; S3-D28 PolarHBondContact O-N 2.65Å; S3-D28 PolarHBondContact OG-OD1 3.26Å; S3-C100 CarbonylContact C-O 3.6Å; S3-C100 WeakPolarHBondContact CA-O 3.42Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å
4M98.8Very high97.7Very high2 Ų238.8 Ų38.81%0.0121%0.206CC..EExtended strand (participates in β ladder)trans-124.3128.1167.4-171169.361.400108.7Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.33Å; M4-Y6 HydrophobicContact CG-CE2 4.27Å; M4-Y6 HydrophobicContact SD-CE2 4.15Å; M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.2Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.12Å; M4-C100 PolarHBondContact N-O 3.49Å; M4-C100 PolarHBondContact O-N 3.38Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.38Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; M4-W166 HydrophobicContact CE-CB 4.17Å; M4-W166 HydrophobicContact SD-CB 4.49Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.46Å; M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.65Å
5R98.7Very high97.3Very high60 Ų6042.3 Ų42.323%0.22626%0.255CS..EExtended strand (participates in β ladder)trans-132.7133.8179.7-66.9-176177.876.215.7111.2S3 F7 G25 Y26 M97 D101S3-R5 PolarHBondContact OG-NH1 3.3Å; R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.64Å; R5-F7 HydrophobicContact CB-CZ 4Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; R5-Y26 PolarHBondContact N-O 2.91Å; R5-Y26 PolarHBondContact O-N 3.43Å; R5-M97 HydrophobicContact CG-SD 4.43Å; R5-D101 IonicContact CZ-OD1 2.68Å; R5-D101 IonicContact NH1-OD1 3.4Å; R5-D101 IonicContact NH2-OD1 3.59Å; R5-D101 PolarHBondContact NH2-OD1 2.77Å; R5-D101 IonicContact NH2-OD2 3.6Å
6Y98.8Very high97Very high22 Ų2253.1 Ų53.19%0.08629%0.29CS..EExtended strand (participates in β ladder)trans-107.7135.5166-74-89.5000109.5M4 V24 F32 V33 M97 S98M4-Y6 HydrophobicContact CE-CE2 4.33Å; M4-Y6 HydrophobicContact CG-CE2 4.27Å; M4-Y6 HydrophobicContact SD-CE2 4.15Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; Y6-F32 HydrophobicContact CE1-CZ 4.28Å; Y6-F32 HydrophobicContact CE2-CZ 4.41Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.47Å; Y6-V33 HydrophobicContact CE1-CG2 3.84Å; Y6-M97 WeakPolarHBondContact O-CA 3.41Å; Y6-S98 PolarHBondContact N-O 2.87Å; Y6-S98 PolarHBondContact O-N 3.18Å
7F98.8Very high96.7Very high80 Ų8053.5 Ų53.535%0.35131%0.309SS..EExtended strand (participates in β ladder)trans-118.3118.5174.3-58.8-93.5000108.8R5 S23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.64Å; R5-F7 HydrophobicContact CB-CZ 4Å; F7-S23 WeakPolarHBondContact O-CA 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 2.89Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CD2 3.97Å; F7-R96 WeakPolarHBondContact CA-O 3.43Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.8Å; F7-M97 HydrophobicContact CE1-CB 4.11Å; F7-M97 HydrophobicContact CE1-CG 3.44Å; F7-M97 VanDerWaalsContact CE1-CG 3.44Å; F7-M97 HydrophobicContact CZ-CG 4.04Å
8H98.8Very high96.7Very high10 Ų1056 Ų565%0.04632%0.318CS..EExtended strand (participates in β ladder)trans-105.5139.2174-59168.6000109.1F21 I22 S23 N69 Y73 Q95 R96H8-F21 HydrophobicContact CB-CE2 3.86Å; H8-F21 HydrophobicContact CB-CZ 4.03Å; H8-F21 AromaticContact CG-CZ 3.87Å; H8-I22 CarbonylContact C-O 3.6Å; H8-I22 WeakPolarHBondContact CA-O 3.29Å; H8-S23 PolarHBondContact CD2-OG 3.48Å; H8-S23 PolarHBondContact NE2-OG 3.39Å; H8-N69 PolarHBondContact CE1-ND2 2.93Å; H8-Y73 HydrophobicContact CB-CE1 4.17Å; H8-Y73 AromaticContact ND1-CZ 3.93Å; H8-Y73 PolarHBondContact ND1-OH 3.37Å; H8-Q95 CarbonylContact O-C 3.53Å; H8-Q95 VanDerWaalsContact O-CA 3.26Å; H8-Q95 WeakPolarHBondContact O-CA 3.24Å; H8-R96 HydrophobicContact CB-CB 4.22Å; H8-R96 PolarHBondContact N-O 3.18Å; H8-R96 PolarHBondContact O-N 3.2Å
9T98.8Very high96.7Very high36 Ų3654.1 Ų54.122%0.22131%0.308CS..EExtended strand (participates in β ladder)trans-137.3125174.7-62.70000108.6V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.93Å; T9-F21 CarbonylContact O-C 3.55Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; T9-I22 PolarHBondContact N-O 3.24Å; T9-I22 PolarHBondContact O-N 2.82Å; T9-T93 HydrophobicContact CG2-CG2 3.93Å; T9-I94 WeakPolarHBondContact CA-O 3.21Å; T9-Q95 HydrophobicContact CG2-CG 4.23Å
10S98.7Very high96.8Very high0 Ų055.7 Ų55.70%031%0.308CS..EExtended strand (participates in β ladder)trans-120.1122.1173.6-170.50000109.8R20 L77 T93 I94S10-R20 CarbonylContact C-O 3.56Å; S10-R20 VanDerWaalsContact CA-O 3.25Å; S10-R20 WeakPolarHBondContact CA-O 3.45Å; S10-L77 WeakPolarHBondContact OG-CD1 3.22Å; S10-T93 CarbonylContact O-C 3.6Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; S10-I94 PolarHBondContact N-O 2.73Å; S10-I94 PolarHBondContact O-N 2.87Å
11V98.5Very high96.9Very high42 Ų4253 Ų5326%0.25529%0.294SS..EExtended strand (participates in β ladder)trans-117.7117-177.2-175.20000109.6T9 R13 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.93Å; V11-R13 HydrophobicContact CG1-CG 4.46Å; V11-P19 CarbonylContact O-C 3.48Å; V11-P19 WeakPolarHBondContact O-CA 3.44Å; V11-P19 WeakPolarHBondContact O-CB 3.42Å; V11-R20 PolarHBondContact N-O 3.1Å; V11-R20 PolarHBondContact O-N 2.94Å; V11-H92 CarbonylContact C-O 3.58Å; V11-H92 WeakPolarHBondContact CA-O 3.41Å; V11-T93 HydrophobicContact CG2-CG2 4Å
12S97.9Very high97.1Very high14 Ų1450.1 Ų50.110%0.09827%0.27CS..  trans-71.1142.7172.475.60000110.8S91 H92S12-S91 WeakPolarHBondContact O-CB 3.4Å; S12-S91 PolarHBondContact O-OG 2.88Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 3.02Å
13R96.1Very high97.1Very high65 Ų6548.2 Ų48.225%0.24526%0.262CS..  trans-13673.1-175.7-59.6175.2-69.1-173.4-6.2110.6V11 G15 R16 E18 R20 D38V11-R13 HydrophobicContact CG1-CG 4.46Å; R13-G15 PolarHBondContact O-N 3.33Å; R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 3.4Å; R13-E18 PolarHBondContact NE-O 2.73Å; R13-E18 PolarHBondContact NH2-O 2.77Å; R13-R20 VanDerWaalsContact CZ-CB 3.48Å; R13-D38 IonicContact CZ-OD1 2.81Å; R13-D38 IonicContact CZ-OD2 3.47Å; R13-D38 IonicContact NH1-OD1 3.63Å; R13-D38 IonicContact NH1-OD2 3.62Å; R13-D38 PolarHBondContact NH1-OD2 2.83Å; R13-D38 IonicContact NH2-OD1 2.77Å; R13-D38 PolarHBondContact NH2-OD1 2.91Å; R13-D38 IonicContact NH2-OD2 3.53Å; R13-D38 PolarHBondContact NH2-OD2 2.99Å
14P92.8Very high97.2Very high55 Ų5548.7 Ų48.736%0.35726%0.264SS..THydrogen-bonded Turntrans-51132-177.9-25.934.3000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.03Å; P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 WeakPolarHBondContact CG-O 3.13Å; P14-G90 WeakPolarHBondContact CG-O 3.22Å
15G92.5Very high97.2Very high91 Ų9148.6 Ų48.694%0.93826%0.264SS*.THydrogen-bonded Turntrans73.91.9-177.500000115.8R13R13-G15 PolarHBondContact O-N 3.33Å
16R92.9Very high97.2Very high215 Ų21549 Ų4981%0.81127%0.266SS*.SBendtrans-125.320.6179-57.8-173.6-179.6-170.30.2113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 3.4Å; P14-R16 PolarHBondContact O-N 3.03Å
17G92Very high97.2Very high60 Ų6048 Ų4862%0.61926%0.262SS*.  trans97.7-158.1178.300000113.6
18E95.3Very high97.1Very high99 Ų9945.9 Ų45.946%0.46325%0.254SS..SBendtrans-72.7159.2-177.2-67-69.2-171.100112.5R13 R20 R74R13-E18 PolarHBondContact NE-O 2.73Å; R13-E18 PolarHBondContact NH2-O 2.77Å; E18-R20 PolarHBondContact O-N 3.3Å; E18-R74 IonicContact OE1-CZ 3.91Å; E18-R74 IonicContact OE1-NH1 2.77Å; E18-R74 PolarHBondContact OE1-NH1 3.34Å; E18-R74 VanDerWaalsContact OE2-CD 3.28Å; E18-R74 WeakPolarHBondContact OE2-CD 3.03Å; E18-R74 IonicContact OE2-NH1 3.75Å
19P97.4Very high97Very high20 Ų2052.9 Ų52.913%0.1329%0.292CS..PPolyproline II helixtrans-53.7139.7174.4-25.835.1000112.4V11 R74 L77V11-P19 CarbonylContact O-C 3.48Å; V11-P19 WeakPolarHBondContact O-CA 3.44Å; V11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.48Å; P19-R74 HydrophobicContact CG-CG 4.13Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.6Å
20R98.4Very high96.9Very high85 Ų8553.9 Ų53.932%0.32130%0.298SS..EExtended strand (participates in β ladder)trans-80.7126171.7-168.7175.7-179.7179-2.8108.8S10 V11 R13 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.56Å; S10-R20 VanDerWaalsContact CA-O 3.25Å; S10-R20 WeakPolarHBondContact CA-O 3.45Å; V11-R20 PolarHBondContact N-O 3.1Å; V11-R20 PolarHBondContact O-N 2.94Å; R13-R20 VanDerWaalsContact CZ-CB 3.48Å; E18-R20 PolarHBondContact O-N 3.3Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; R20-D36 IonicContact CZ-OD1 2.79Å; R20-D36 IonicContact CZ-OD2 3.77Å; R20-D36 IonicContact NE-OD1 3.67Å; R20-D36 PolarHBondContact NE-OD1 3.09Å; R20-D36 IonicContact NE-OD2 4Å; R20-D36 IonicContact NH2-OD1 3.57Å; R20-D36 PolarHBondContact NH2-OD1 2.93Å; R20-D36 IonicContact NH2-OD2 2.62Å; R20-D36 PolarHBondContact NH2-OD2 3.09Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.47Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 IonicContact CZ-OD2 3.63Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 PolarHBondContact NE-OD2 3.08Å
21F98.8Very high96.9Very high1 Ų156.5 Ų56.50%0.00431%0.31CS..EExtended strand (participates in β ladder)trans-107.3129.3171.5-179.5-97.6000110.6H8 T9 F35 S37 N69 T70 Y73H8-F21 HydrophobicContact CB-CE2 3.86Å; H8-F21 HydrophobicContact CB-CZ 4.03Å; H8-F21 AromaticContact CG-CZ 3.87Å; T9-F21 CarbonylContact O-C 3.55Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; F21-F35 AromaticContact CD1-CD1 3.8Å; F21-F35 HydrophobicContact CD1-CD1 3.8Å; F21-F35 AromaticContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; F21-S37 PolarHBondContact N-OG 3.47Å; F21-S37 PolarHBondContact O-N 3.4Å; F21-S37 PolarHBondContact O-OG 3.07Å; F21-N69 HydrophobicContact CE1-CB 4.03Å; F21-N69 HydrophobicContact CE2-CB 4.05Å; F21-N69 HydrophobicContact CZ-CB 3.56Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.4Å; F21-Y73 HydrophobicContact CD2-CD2 4.33Å; F21-Y73 HydrophobicContact CD2-CG 4.17Å; F21-Y73 HydrophobicContact CE2-CD1 4.4Å; F21-Y73 AromaticContact CE2-CD2 3.81Å; F21-Y73 HydrophobicContact CE2-CD2 3.81Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 HydrophobicContact CE2-CG 4.02Å
22I98.8Very high96.9Very high37 Ų3754.5 Ų54.519%0.1930%0.298CS..EExtended strand (participates in β ladder)trans-125133.7173.5-59.4173.9000107.8H8 T9 R20 V24 F35H8-I22 CarbonylContact C-O 3.6Å; H8-I22 WeakPolarHBondContact CA-O 3.29Å; T9-I22 PolarHBondContact N-O 3.24Å; T9-I22 PolarHBondContact O-N 2.82Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; I22-F35 WeakPolarHBondContact CA-O 3.21Å
23S98.8Very high96.9Very high6 Ų654 Ų544%0.04230%0.295CS..EExtended strand (participates in β ladder)trans-122.4136.4167.5176.80000109.6F7 H8 R34 F35F7-S23 WeakPolarHBondContact O-CA 3.36Å; H8-S23 PolarHBondContact CD2-OG 3.48Å; H8-S23 PolarHBondContact NE2-OG 3.39Å; S23-R34 CarbonylContact O-C 3.45Å; S23-R34 WeakPolarHBondContact O-CA 3.21Å; S23-F35 PolarHBondContact N-O 3.23Å; S23-F35 PolarHBondContact O-N 2.89Å
24V98.9Very high97Very high22 Ų2253.9 Ų53.913%0.13329%0.294CS..EExtended strand (participates in β ladder)trans-133.1139.8172-64.40000109.8Y6 F7 I22 Y26 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 2.89Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.37Å; V24-R34 HydrophobicContact CG1-CG 4.1Å
25G98.8Very high97.3Very high0 Ų051.4 Ų51.40%028%0.278CS..EExtended strand (participates in β ladder)trans-114.6139.9177.400000111R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; G25-Q31 WeakPolarHBondContact O-CA 3.4Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 2.79Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.35Å
26Y98.8Very high97.6Very high69 Ų6948 Ų4827%0.27124%0.238SC..EExtended strand (participates in β ladder)trans-125139.2177.2-75.9-100.6000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.2Å; R5-Y26 PolarHBondContact N-O 2.91Å; R5-Y26 PolarHBondContact O-N 3.43Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.97Å; F7-Y26 HydrophobicContact CE2-CD2 3.97Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.36Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.57Å; Y26-Q31 HydrophobicContact CE1-CG 4.3Å; Y26-Q31 HydrophobicContact CE2-CB 4.18Å; Y26-Q31 HydrophobicContact CE2-CG 3.99Å
27V98.6Very high97.9Very high0 Ų039.1 Ų39.10%021%0.209CC..EExtended strand (participates in β ladder)trans-110.2119.3157.9175.10000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.24Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 3.25Å; V27-T30 PolarHBondContact N-O 2.76Å; V27-T30 WeakPolarHBondContact O-CB 3.46Å; V27-T30 PolarHBondContact O-N 2.68Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.27Å; V27-W50 HydrophobicContact CG2-CH2 3.78Å; V27-W50 HydrophobicContact CG2-CZ2 4.33Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.32Å
28D97.1Very high98.2Very high37 Ų3739.8 Ų39.820%0.19820%0.198CC..THydrogen-bonded Turntrans49.1-124.9-164.5-56.3-40.1000110.4H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.02Å; H2-D28 IonicContact CE1-OD2 2.81Å; H2-D28 IonicContact CG-OD2 3.42Å; H2-D28 IonicContact ND1-OD1 2.74Å; H2-D28 IonicContact ND1-OD2 3.82Å; H2-D28 PolarHBondContact ND1-OD2 3.23Å; S3-D28 PolarHBondContact N-OD1 3.11Å; S3-D28 PolarHBondContact O-N 2.65Å; S3-D28 PolarHBondContact OG-OD1 3.26Å; D28-T30 VanDerWaalsContact C-N 3.35Å
29D96.2Very high98.3Very high157 Ų15736.9 Ų36.984%0.8419%0.191SC*.THydrogen-bonded Turntrans-94.210178.2-59.9-51.6000113.1V27V27-D29 PolarHBondContact O-N 3.25Å
30T97.8Very high98.2Very high57 Ų5741.5 Ų41.535%0.3523%0.231SC..EExtended strand (participates in β ladder)trans-102.5114.1-177.8-57.20000111.3Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.36Å; V27-T30 PolarHBondContact N-O 2.76Å; V27-T30 WeakPolarHBondContact O-CB 3.46Å; V27-T30 PolarHBondContact O-N 2.68Å; D28-T30 VanDerWaalsContact C-N 3.35Å; T30-F32 PolarHBondContact O-N 2.57Å; T30-A48 HydrophobicContact CG2-CB 4.38Å; T30-L178 HydrophobicContact CG2-CD2 4.27Å
31Q98.4Very high98.2Very high55 Ų5541.1 Ų41.126%0.25724%0.241SC..EExtended strand (participates in β ladder)trans-67.2127.3172-167.7-177.2-10.500110G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.4Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 HydrophobicContact CD2-CG 4.47Å; Y26-Q31 HydrophobicContact CE1-CB 3.57Å; Y26-Q31 HydrophobicContact CE1-CG 4.3Å; Y26-Q31 HydrophobicContact CE2-CB 4.18Å; Y26-Q31 HydrophobicContact CE2-CG 3.99Å; Q31-V33 PolarHBondContact NE2-O 3.38Å; Q31-R47 HydrophobicContact CG-CB 4.23Å; Q31-R47 HydrophobicContact CG-CG 4.47Å; Q31-R47 CarbonylContact O-C 3.57Å
32F98.5Very high98.1Very high0 Ų043 Ų430%025%0.253CS..EExtended strand (participates in β ladder)trans-119.3-22.5-177.976.7-83.1000114.3M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.28Å; Y6-F32 HydrophobicContact CE2-CZ 4.41Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.47Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 2.79Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 2.57Å; F32-R47 PolarHBondContact O-N 3.41Å; F32-A48 HydrophobicContact CB-CB 4.09Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.98Å; F32-W50 HydrophobicContact CD1-CH2 4.04Å; F32-W50 AromaticContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CH2 3.7Å; F32-W50 AromaticContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CD2-CZ3 3.98Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.13Å; F32-V51 HydrophobicContact CD2-CB 4.35Å; F32-V51 HydrophobicContact CD2-CG2 4.08Å; F32-V51 VanDerWaalsContact O-CG1 3.29Å; F32-V51 WeakPolarHBondContact O-CG1 3.5Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.16Å; F32-Y170 AromaticContact CE2-CE2 3.58Å; F32-Y170 HydrophobicContact CE2-CE2 3.58Å; F32-Y170 AromaticContact CE2-CZ 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å
33V98.6Very high98.1Very high3 Ų348 Ų482%0.01827%0.27CS..EExtended strand (participates in β ladder)trans-139.1154.9175.9-73.30000112.7Y6 V24 G25 Q31 T44 E45 W59Y6-V33 HydrophobicContact CE1-CG2 3.84Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.35Å; Q31-V33 PolarHBondContact NE2-O 3.38Å; V33-T44 HydrophobicContact CB-CG2 3.96Å; V33-T44 HydrophobicContact CG1-CG2 4.09Å; V33-E45 WeakPolarHBondContact CA-O 3.4Å; V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å
34R98.7Very high98.1Very high62 Ų6248.2 Ų48.223%0.23427%0.271CS..EExtended strand (participates in β ladder)trans-144.8139.7171.6-178.9176.817484.45.4111.2S23 V24 D36 T44 E45 R47S23-R34 CarbonylContact O-C 3.45Å; S23-R34 WeakPolarHBondContact O-CA 3.21Å; V24-R34 HydrophobicContact CG1-CB 4.37Å; V24-R34 HydrophobicContact CG1-CG 4.1Å; R34-D36 IonicContact CZ-OD2 3.7Å; R34-D36 IonicContact NH2-OD2 2.68Å; R34-D36 PolarHBondContact NH2-OD2 2.82Å; R34-T44 CarbonylContact O-C 3.57Å; R34-T44 WeakPolarHBondContact O-CA 3.47Å; R34-E45 PolarHBondContact N-O 3.38Å; R34-E45 PolarHBondContact O-N 2.84Å; R34-R47 HydrophobicContact CB-CG 3.91Å
35F98.9Very high98Very high3 Ų350.1 Ų50.11%0.01328%0.278CS..EExtended strand (participates in β ladder)trans-124.5143.3163.8177.8-86.3000109.6F21 I22 S23 P42 R43 K67F21-F35 AromaticContact CD1-CD1 3.8Å; F21-F35 HydrophobicContact CD1-CD1 3.8Å; F21-F35 AromaticContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; I22-F35 WeakPolarHBondContact CA-O 3.21Å; S23-F35 PolarHBondContact N-O 3.23Å; S23-F35 PolarHBondContact O-N 2.89Å; F35-P42 HydrophobicContact CE2-CB 3.93Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; F35-R43 VanDerWaalsContact CD2-C 3.49Å; F35-K67 HydrophobicContact CE2-CG 4.39Å; F35-K67 HydrophobicContact CZ-CG 4.25Å
36D98.8Very high98Very high21 Ų2152.4 Ų52.411%0.11229%0.293CS..EExtended strand (participates in β ladder)trans-140.3118.8175.9-160.8-29.7000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.79Å; R20-D36 IonicContact CZ-OD2 3.77Å; R20-D36 IonicContact NE-OD1 3.67Å; R20-D36 PolarHBondContact NE-OD1 3.09Å; R20-D36 IonicContact NE-OD2 4Å; R20-D36 IonicContact NH2-OD1 3.57Å; R20-D36 PolarHBondContact NH2-OD1 2.93Å; R20-D36 IonicContact NH2-OD2 2.62Å; R20-D36 PolarHBondContact NH2-OD2 3.09Å; R34-D36 IonicContact CZ-OD2 3.7Å; R34-D36 IonicContact NH2-OD2 2.68Å; R34-D36 PolarHBondContact NH2-OD2 2.82Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.88Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 2.92Å
37S98.4Very high98Very high27 Ų2754.9 Ų54.919%0.18930%0.302CS..THydrogen-bonded Turntrans-66.9-21.3-177.968.90000113.4F21 A39 P42F21-S37 PolarHBondContact N-OG 3.47Å; F21-S37 PolarHBondContact O-N 3.4Å; F21-S37 PolarHBondContact O-OG 3.07Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å
38D97.6Very high97.9Very high75 Ų7555.1 Ų55.140%0.40130%0.304SS..THydrogen-bonded Turntrans-86.7-4.2179.4-78.95.5000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 2.81Å; R13-D38 IonicContact CZ-OD2 3.47Å; R13-D38 IonicContact NH1-OD1 3.63Å; R13-D38 IonicContact NH1-OD2 3.62Å; R13-D38 PolarHBondContact NH1-OD2 2.83Å; R13-D38 IonicContact NH2-OD1 2.77Å; R13-D38 PolarHBondContact NH2-OD1 2.91Å; R13-D38 IonicContact NH2-OD2 3.53Å; R13-D38 PolarHBondContact NH2-OD2 2.99Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.47Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 IonicContact CZ-OD2 3.63Å; R20-D38 IonicContact NE-OD2 2.84Å; R20-D38 PolarHBondContact NE-OD2 3.08Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.88Å
39A97.3Very high97.9Very high38 Ų3858.4 Ų58.431%0.31433%0.327SS..SBendtrans-62.1148.6175.900000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 2.92Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 2.91Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.3Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å
40A96.9Very high97.8Very high117 Ų11751.7 Ų51.797%0.96729%0.29SS*.SBendtrans-59.2-29.8178.600000112.8
41S96.8Very high97.8Very high77 Ų7749 Ų4954%0.53827%0.273SS..SBendtrans-133.489170.7-170.60000108.5A39 R43A39-S41 PolarHBondContact O-N 2.91Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 2.78Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.6Very high97.7Very high39 Ų3952.3 Ų52.325%0.25329%0.289SS..  trans-64112.5-175.5-24.135.2000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.93Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å; A39-P42 WeakPolarHBondContact O-CD 3.3Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.34Å
43R98.3Very high97.5Very high144 Ų14458 Ų5854%0.54332%0.315SS..  trans-145.7157.7176.361.6-177.2163.6-174.8-5.7110.4F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.49Å; S41-R43 PolarHBondContact O-N 2.78Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-E45 HydrophobicContact CG-CG 4.01Å; R43-E45 IonicContact NE-OE1 3.48Å; R43-T63 HydrophobicContact CB-CG2 4.2Å
44T98.6Very high97.4Very high9 Ų958.4 Ų58.46%0.05532%0.317CS..  trans-75.5129.1170.3-56.80000108.2V33 R34 W59 E62 T63 S66V33-T44 HydrophobicContact CB-CG2 3.96Å; V33-T44 HydrophobicContact CG1-CG2 4.09Å; R34-T44 CarbonylContact O-C 3.57Å; R34-T44 WeakPolarHBondContact O-CA 3.47Å; T44-W59 HydrophobicContact CG2-CE3 4.33Å; T44-W59 HydrophobicContact CG2-CZ3 4.1Å; T44-E62 HydrophobicContact CG2-CB 4.12Å; T44-E62 PolarHBondContact OG1-O 3.45Å; T44-T63 PolarHBondContact N-OG1 2.62Å; T44-T63 PolarHBondContact OG1-N 3.16Å; T44-S66 PolarHBondContact OG1-OG 3.09Å
45E98.2Very high97.4Very high63 Ų6356.8 Ų56.829%0.29432%0.32SS..EExtended strand (participates in β ladder)trans-118.3141.5-174.6-62.8178.4153.700110.8V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.4Å; R34-E45 PolarHBondContact N-O 3.38Å; R34-E45 PolarHBondContact O-N 2.84Å; R43-E45 HydrophobicContact CG-CG 4.01Å; R43-E45 IonicContact NE-OE1 3.48Å; E45-R47 IonicContact OE2-CZ 2.73Å; E45-R47 IonicContact OE2-NH2 3.67Å; E45-R47 PolarHBondContact OE2-NH2 3.03Å
46P98.3Very high97.3Very high48 Ų4860.6 Ų60.631%0.31235%0.345SS..EExtended strand (participates in β ladder)trans-65.1145.3172.928.4-34.5000110.9V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.73Å; P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.01Å; P46-W59 HydrophobicContact CB-CH2 3.59Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.2Å; P46-W59 HydrophobicContact CG-CZ2 4.33Å
47R98.3Very high97.2Very high121 Ų12166.4 Ų66.446%0.45737%0.372SS..  trans-128.8-1174.9-59.3-64.8170.4173.3-2.8113Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.23Å; Q31-R47 HydrophobicContact CG-CG 4.47Å; Q31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 3.41Å; R34-R47 HydrophobicContact CB-CG 3.91Å; E45-R47 IonicContact OE2-CZ 2.73Å; E45-R47 IonicContact OE2-NH2 3.67Å; E45-R47 PolarHBondContact OE2-NH2 3.03Å
48A96.8Very high97.2Very high5 Ų565.9 Ų65.94%0.04137%0.365CS..SBendtrans-137.2144.4172.800000110.6T30 F32 W50 V51T30-A48 HydrophobicContact CG2-CB 4.38Å; F32-A48 HydrophobicContact CB-CB 4.09Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.32Å; A48-V51 WeakPolarHBondContact O-CG1 3.44Å; A48-V51 PolarHBondContact O-N 2.88Å
49P96.4Very high97.2Very high105 Ų10564.2 Ų64.268%0.68235%0.354SS*.G310 helixtrans-59.8-36.2-176-25.834.5000113.9V51 E52P49-V51 PolarHBondContact O-N 3.5Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.15Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W95.8Very high97.3Very high16 Ų1667.9 Ų67.96%0.06137%0.368CS..G310 helixtrans-71-13.4-175.553.9-106.9000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.27Å; V27-W50 HydrophobicContact CG2-CH2 3.78Å; V27-W50 HydrophobicContact CG2-CZ2 4.33Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.98Å; F32-W50 HydrophobicContact CD1-CH2 4.04Å; F32-W50 AromaticContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CH2 3.7Å; F32-W50 AromaticContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CD2-CZ3 3.98Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.13Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.32Å; W50-Q53 WeakPolarHBondContact O-CG 3.19Å; W50-Y170 HydrophobicContact CE3-CD1 4.32Å; W50-Y170 HydrophobicContact CH2-CG 4.11Å; W50-Y170 AromaticContact CZ3-CD1 3.61Å; W50-Y170 HydrophobicContact CZ3-CD1 3.61Å; W50-Y170 HydrophobicContact CZ3-CD2 4.35Å; W50-Y170 HydrophobicContact CZ3-CE1 4.41Å; W50-Y170 AromaticContact CZ3-CG 3.58Å; W50-Y170 HydrophobicContact CZ3-CG 3.58Å; W50-N173 HydrophobicContact CB-CB 4.39Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å
51V97.2Very high97.4Very high0 Ų069.2 Ų69.20%035%0.348CS..G310 helixtrans-91.3-17.5172.871.70000111.8F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CD2-CB 4.35Å; F32-V51 HydrophobicContact CD2-CG2 4.08Å; F32-V51 VanDerWaalsContact O-CG1 3.29Å; F32-V51 WeakPolarHBondContact O-CG1 3.5Å; P46-V51 HydrophobicContact CB-CG1 3.73Å; A48-V51 WeakPolarHBondContact O-CG1 3.44Å; A48-V51 PolarHBondContact O-N 2.88Å; P49-V51 PolarHBondContact O-N 3.5Å; V51-Q53 PolarHBondContact O-N 3.1Å; V51-Q53 VanDerWaalsContact O-N 3.13Å; V51-E54 HydrophobicContact CG2-CG 3.91Å; V51-E54 WeakPolarHBondContact O-CB 3.35Å; V51-E54 WeakPolarHBondContact O-CG 3.34Å; V51-E54 PolarHBondContact O-N 2.99Å; V51-Y58 HydrophobicContact CG2-CE1 4.06Å; V51-W59 HydrophobicContact CB-CH2 4.46Å; V51-W59 HydrophobicContact CG1-CH2 3.91Å; V51-W59 HydrophobicContact CG1-CZ2 4.31Å; V51-W59 HydrophobicContact CG2-CH2 3.82Å; V51-W59 HydrophobicContact CG2-CZ2 4.03Å; V51-W59 WeakPolarHBondContact O-CZ2 3.24Å; V51-Y170 HydrophobicContact CG2-CE1 4.38Å
52E95.8Very high97.4Very high125 Ų12566.8 Ų66.858%0.58433%0.328SS*.THydrogen-bonded Turntrans-63.4-22-179.4-64-179.5-171.100113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 4.01Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.15Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 3.17Å
53Q94.9Very high97.5Very high119 Ų11965.6 Ų65.656%0.55632%0.32SS*.THydrogen-bonded Turntrans-73.3-10.417569.8-176.634.300114.1W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.19Å; V51-Q53 PolarHBondContact O-N 3.1Å; V51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 VanDerWaalsContact NE2-CB 3.3Å; Q53-N173 PolarHBondContact NE2-ND2 2.97Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 3.24Å
54E97.2Very high97.5Very high12 Ų1264 Ų646%0.05632%0.319CS..SBendtrans-66.6139.2174-64.3-60.7162.300110.9V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.91Å; V51-E54 WeakPolarHBondContact O-CB 3.35Å; V51-E54 WeakPolarHBondContact O-CG 3.34Å; V51-E54 PolarHBondContact O-N 2.99Å; E52-E54 PolarHBondContact O-N 3.17Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.96Å; E54-Y58 HydrophobicContact CG-CE1 4.19Å; E54-Y58 HydrophobicContact CG-CG 4.21Å; E54-W59 PolarHBondContact O-NE1 3.31Å; E54-R169 IonicContact OE1-CZ 3.27Å; E54-R169 IonicContact OE1-NE 3.71Å; E54-R169 PolarHBondContact OE1-NE 3.07Å; E54-R169 IonicContact OE1-NH2 3.12Å; E54-R169 PolarHBondContact OE1-NH2 2.98Å; E54-R169 IonicContact OE2-CZ 3.99Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 PolarHBondContact OE2-NE 3.3Å; E54-R169 IonicContact OE2-NH2 3.47Å; E54-R169 PolarHBondContact OE2-NH2 3.27Å; E54-N173 PolarHBondContact OE1-ND2 3.34Å
55G96.8Very high97.4Very high28 Ų2866.8 Ų66.829%0.28933%0.333SS..  trans-69.6166.5-175.700000114E57 Y58 W59G55-E57 PolarHBondContact O-N 2.77Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 2.81Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å
56P97.4Very high97.5Very high84 Ų8464 Ų6455%0.54532%0.32SS..Hα-helixtrans-57.2-33.4-179.823.4-32.6000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.24Å; P56-W59 PolarHBondContact O-N 2.81Å; P56-D60 PolarHBondContact O-N 2.99Å
57E97.8Very high97.5Very high142 Ų14266.1 Ų66.166%0.66433%0.325SS*.Hα-helixtrans-63.1-33.3179.1-60.479-173.500112.6G55 R61G55-E57 PolarHBondContact O-N 2.77Å; E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.34Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.11Å
58Y97.8Very high97.5Very high16 Ų1663.9 Ų63.96%0.06333%0.325CS..Hα-helixtrans-65.2-50.2173.9168.4-97.3000110.3V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.06Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.96Å; E54-Y58 HydrophobicContact CG-CE1 4.19Å; E54-Y58 HydrophobicContact CG-CG 4.21Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 2.81Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.24Å; Y58-D60 PolarHBondContact O-N 3.13Å; Y58-R61 PolarHBondContact O-N 3.02Å; Y58-E62 HydrophobicContact CD1-CG 4.5Å; Y58-E62 HydrophobicContact CD2-CG 4.1Å; Y58-E62 HydrophobicContact CE1-CG 4.1Å; Y58-E62 HydrophobicContact CE2-CG 3.65Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CG 3.35Å; Y58-E62 PolarHBondContact O-N 3.47Å; Y58-W166 AromaticContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CH2 3.46Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CZ2 4.07Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.36Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.4Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CG-CH2 4.45Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.44Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 3.04Å
59W98.4Very high97.5Very high41 Ų4165.1 Ų65.116%0.15533%0.33CS..Hα-helixtrans-64.6-38.9-178.3-63.9111.8000113V33 T44 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å; T44-W59 HydrophobicContact CG2-CE3 4.33Å; T44-W59 HydrophobicContact CG2-CZ3 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.59Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.2Å; P46-W59 HydrophobicContact CG-CZ2 4.33Å; V51-W59 HydrophobicContact CB-CH2 4.46Å; V51-W59 HydrophobicContact CG1-CH2 3.91Å; V51-W59 HydrophobicContact CG1-CZ2 4.31Å; V51-W59 HydrophobicContact CG2-CH2 3.82Å; V51-W59 HydrophobicContact CG2-CZ2 4.03Å; V51-W59 WeakPolarHBondContact O-CZ2 3.24Å; E54-W59 PolarHBondContact O-NE1 3.31Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; P56-W59 PolarHBondContact O-N 2.81Å; W59-T63 WeakPolarHBondContact O-CB 3.45Å; W59-T63 PolarHBondContact O-N 2.74Å; W59-T63 PolarHBondContact O-OG1 2.83Å
60D98.4Very high97.6Very high114 Ų11461.2 Ų61.261%0.6131%0.305SS*.Hα-helixtrans-64.8-44.8175.6-76.5-18.4000111.1P56 Y58 T63 Q64P56-D60 PolarHBondContact O-N 2.99Å; Y58-D60 PolarHBondContact O-N 3.13Å; D60-T63 PolarHBondContact O-N 3.12Å; D60-Q64 WeakPolarHBondContact O-CB 3.37Å; D60-Q64 PolarHBondContact O-N 3.41Å
61R98Very high97.8Very high145 Ų14564.9 Ų64.955%0.54732%0.323SS..Hα-helixtrans-62.2-50.5176.9-179.7-179.3174.6179.2-1.7111.7E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.34Å; E57-R61 PolarHBondContact O-N 2.68Å; E57-R61 VanDerWaalsContact O-N 3.11Å; Y58-R61 PolarHBondContact O-N 3.02Å; R61-T63 VanDerWaalsContact C-N 3.3Å; R61-T63 PolarHBondContact O-N 3.4Å; R61-Q64 PolarHBondContact O-N 3.05Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.31Å; R61-I65 PolarHBondContact O-N 2.81Å
62E98.2Very high97.8Very high27 Ų2767.7 Ų67.713%0.12634%0.339CS..Hα-helixtrans-64.2-36.9-179.3-71.5-54124.300112.1T44 Y58 S66T44-E62 HydrophobicContact CG2-CB 4.12Å; T44-E62 PolarHBondContact OG1-O 3.45Å; Y58-E62 HydrophobicContact CD1-CG 4.5Å; Y58-E62 HydrophobicContact CD2-CG 4.1Å; Y58-E62 HydrophobicContact CE1-CG 4.1Å; Y58-E62 HydrophobicContact CE2-CG 3.65Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CG 3.35Å; Y58-E62 PolarHBondContact O-N 3.47Å; E62-S66 WeakPolarHBondContact O-CB 3.48Å; E62-S66 PolarHBondContact O-N 3.08Å; E62-S66 PolarHBondContact O-OG 3.02Å
63T98.6Very high97.9Very high14 Ų1462 Ų629%0.08631%0.313CS..Hα-helixtrans-63.7-44.3173.6-66.10000110.9R43 T44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.2Å; T44-T63 PolarHBondContact N-OG1 2.62Å; T44-T63 PolarHBondContact OG1-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.45Å; W59-T63 PolarHBondContact O-N 2.74Å; W59-T63 PolarHBondContact O-OG1 2.83Å; D60-T63 PolarHBondContact O-N 3.12Å; R61-T63 VanDerWaalsContact C-N 3.3Å; R61-T63 PolarHBondContact O-N 3.4Å; T63-S66 PolarHBondContact O-N 2.98Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 2.7Å
64Q98.5Very high98.1Very high111 Ų11159.1 Ų59.152%0.51930%0.297SS..Hα-helixtrans-66.3-40.7179.5-172.658.726.100111.9D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.37Å; D60-Q64 PolarHBondContact O-N 3.41Å; R61-Q64 PolarHBondContact O-N 3.05Å; R61-Q64 VanDerWaalsContact O-N 3.17Å; Q64-S66 VanDerWaalsContact C-N 3.33Å; Q64-S66 PolarHBondContact O-N 2.04Å; Q64-K67 PolarHBondContact O-N 3Å; Q64-T68 PolarHBondContact O-N 2.95Å; Q64-T68 PolarHBondContact O-OG1 3.02Å; Q64-T68 VanDerWaalsContact O-OG1 3.14Å
65I97.8Very high98.1Very high66 Ų6663.9 Ų63.934%0.33832%0.319SS..Hα-helixtrans-58.5-46.6173.3-70.2167000110.3R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.31Å; R61-I65 PolarHBondContact O-N 2.81Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.3Å; I65-T68 PolarHBondContact O-N 3.45Å; I65-N69 PolarHBondContact O-N 3.15Å; I65-N69 PolarHBondContact O-ND2 2.85Å
66S98.5Very high98.2Very high5 Ų565.3 Ų65.34%0.03532%0.32CS..Hα-helixtrans-64.2-36.2179.2-62.70000113T44 E62 T63 Q64 N69 T70T44-S66 PolarHBondContact OG1-OG 3.09Å; E62-S66 WeakPolarHBondContact O-CB 3.48Å; E62-S66 PolarHBondContact O-N 3.08Å; E62-S66 PolarHBondContact O-OG 3.02Å; T63-S66 PolarHBondContact O-N 2.98Å; Q64-S66 VanDerWaalsContact C-N 3.33Å; Q64-S66 PolarHBondContact O-N 2.04Å; S66-N69 PolarHBondContact O-N 3.34Å; S66-T70 PolarHBondContact O-N 3.5Å; S66-T70 PolarHBondContact O-OG1 3.48Å
67K98.4Very high98.2Very high93 Ų9361.6 Ų61.640%0.40430%0.295SS..Hα-helixtrans-66.3-42.6173.2-74.1175.3178.7174.50112.3F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.39Å; F35-K67 HydrophobicContact CZ-CG 4.25Å; P42-K67 WeakPolarHBondContact O-CE 3.34Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 2.7Å; Q64-K67 PolarHBondContact O-N 3Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 3.3Å; K67-T70 WeakPolarHBondContact O-CB 3.31Å; K67-T70 PolarHBondContact O-N 2.86Å; K67-Q71 PolarHBondContact O-N 2.97Å
68T98.4Very high98.2Very high74 Ų7460.3 Ų60.345%0.45429%0.285SS..Hα-helixtrans-62.6-43174.1-60.60000111.3Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.95Å; Q64-T68 PolarHBondContact O-OG1 3.02Å; Q64-T68 VanDerWaalsContact O-OG1 3.14Å; I65-T68 PolarHBondContact O-N 3.45Å; T68-T70 VanDerWaalsContact C-N 3.33Å; T68-T70 PolarHBondContact O-N 2.8Å; T68-Q71 PolarHBondContact O-N 2.99Å; T68-T72 PolarHBondContact O-N 2.86Å; T68-T72 PolarHBondContact O-OG1 2.83Å
69N98.2Very high98.2Very high31 Ų3161 Ų6117%0.16629%0.291CS..Hα-helixtrans-62-40.4175.1-72.5-21.9000111.6H8 F21 I65 S66 Q71 T72 Y73H8-N69 PolarHBondContact CE1-ND2 2.93Å; F21-N69 HydrophobicContact CE1-CB 4.03Å; F21-N69 HydrophobicContact CE2-CB 4.05Å; F21-N69 HydrophobicContact CZ-CB 3.56Å; I65-N69 PolarHBondContact O-N 3.15Å; I65-N69 PolarHBondContact O-ND2 2.85Å; S66-N69 PolarHBondContact O-N 3.34Å; N69-Q71 PolarHBondContact O-N 3.44Å; N69-T72 PolarHBondContact O-N 2.85Å; N69-T72 VanDerWaalsContact O-N 3.14Å; N69-Y73 HydrophobicContact CB-CD2 4.36Å; N69-Y73 HydrophobicContact CB-CE2 4.35Å; N69-Y73 WeakPolarHBondContact O-CD2 3.09Å; N69-Y73 PolarHBondContact O-N 3.48Å
70T98.4Very high98.2Very high23 Ų2359.6 Ų59.614%0.14129%0.286CS..Hα-helixtrans-54.5-42.5175.7-58.40000111.8F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.4Å; S66-T70 PolarHBondContact O-N 3.5Å; S66-T70 PolarHBondContact O-OG1 3.48Å; K67-T70 WeakPolarHBondContact O-CB 3.31Å; K67-T70 PolarHBondContact O-N 2.86Å; T68-T70 VanDerWaalsContact C-N 3.33Å; T68-T70 PolarHBondContact O-N 2.8Å; T70-R74 WeakPolarHBondContact O-CB 2.99Å; T70-R74 PolarHBondContact O-N 2.89Å
71Q98.2Very high98.1Very high93 Ų9355.5 Ų55.544%0.43526%0.264SS..Hα-helixtrans-72.1-41.7177-61-54.5-4400112.5K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.97Å; T68-Q71 PolarHBondContact O-N 2.99Å; N69-Q71 PolarHBondContact O-N 3.44Å; Q71-Y73 PolarHBondContact O-N 2.96Å; Q71-R74 WeakPolarHBondContact O-CB 3.22Å; Q71-R74 PolarHBondContact O-N 3.04Å; Q71-E75 PolarHBondContact O-N 3Å
72T98.2Very high98.1Very high58 Ų5856.4 Ų56.436%0.35627%0.267SS..Hα-helixtrans-59.4-50.6179.3-55.40000111T68 N69 R74 E75 D76T68-T72 PolarHBondContact O-N 2.86Å; T68-T72 PolarHBondContact O-OG1 2.83Å; N69-T72 PolarHBondContact O-N 2.85Å; N69-T72 VanDerWaalsContact O-N 3.14Å; T72-R74 PolarHBondContact O-N 2.98Å; T72-E75 PolarHBondContact O-N 3.05Å; T72-D76 PolarHBondContact O-N 3.17Å
73Y98.1Very high98.1Very high7 Ų757.3 Ų57.33%0.02727%0.27CS..Hα-helixtrans-67.8-25.9-179-79.4-109.4000112.8H8 F21 N69 Q71 L77 I94 R96H8-Y73 HydrophobicContact CB-CE1 4.17Å; H8-Y73 AromaticContact ND1-CZ 3.93Å; H8-Y73 PolarHBondContact ND1-OH 3.37Å; F21-Y73 HydrophobicContact CD2-CD2 4.33Å; F21-Y73 HydrophobicContact CD2-CG 4.17Å; F21-Y73 HydrophobicContact CE2-CD1 4.4Å; F21-Y73 AromaticContact CE2-CD2 3.81Å; F21-Y73 HydrophobicContact CE2-CD2 3.81Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 HydrophobicContact CE2-CG 4.02Å; N69-Y73 HydrophobicContact CB-CD2 4.36Å; N69-Y73 HydrophobicContact CB-CE2 4.35Å; N69-Y73 WeakPolarHBondContact O-CD2 3.09Å; N69-Y73 PolarHBondContact O-N 3.48Å; Q71-Y73 PolarHBondContact O-N 2.96Å; Y73-L77 WeakPolarHBondContact O-CB 3.07Å; Y73-L77 WeakPolarHBondContact O-CG 3.43Å; Y73-L77 PolarHBondContact O-N 2.81Å; Y73-I94 HydrophobicContact CD1-CB 4.14Å; Y73-I94 HydrophobicContact CD1-CG2 3.86Å; Y73-I94 HydrophobicContact CE1-CG2 3.85Å; Y73-R96 HydrophobicContact CE1-CB 4.29Å; Y73-R96 WeakPolarHBondContact OH-CB 3.25Å; Y73-R96 WeakPolarHBondContact OH-CD 3.08Å
74R97.9Very high98.1Very high58 Ų5859.8 Ų59.822%0.21928%0.278CS..Hα-helixtrans-65-42.2171.7-177.1-174.692.4152.3-7.3111.1E18 P19 T70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 3.91Å; E18-R74 IonicContact OE1-NH1 2.77Å; E18-R74 PolarHBondContact OE1-NH1 3.34Å; E18-R74 VanDerWaalsContact OE2-CD 3.28Å; E18-R74 WeakPolarHBondContact OE2-CD 3.03Å; E18-R74 IonicContact OE2-NH1 3.75Å; P19-R74 HydrophobicContact CG-CB 4.48Å; P19-R74 HydrophobicContact CG-CG 4.13Å; T70-R74 WeakPolarHBondContact O-CB 2.99Å; T70-R74 PolarHBondContact O-N 2.89Å; Q71-R74 WeakPolarHBondContact O-CB 3.22Å; Q71-R74 PolarHBondContact O-N 3.04Å; T72-R74 PolarHBondContact O-N 2.98Å; R74-R78 PolarHBondContact O-N 3.42Å
75E98.1Very high98Very high111 Ų11161.9 Ų61.952%0.51929%0.293SS..Hα-helixtrans-72-37.3176.5-67-177.5178.400112.1Q71 T72 L77 R78 T79Q71-E75 PolarHBondContact O-N 3Å; T72-E75 PolarHBondContact O-N 3.05Å; E75-L77 PolarHBondContact O-N 3.48Å; E75-R78 PolarHBondContact O-N 2.65Å; E75-T79 PolarHBondContact O-N 2.81Å; E75-T79 PolarHBondContact O-OG1 3.26Å
76D98.1Very high98Very high59 Ų5961.8 Ų61.832%0.31629%0.291SS..Hα-helixtrans-61.6-43.8174.9-66.9-27.3000111.1T72 R78 T79 L80 I94T72-D76 PolarHBondContact O-N 3.17Å; D76-R78 VanDerWaalsContact C-N 3.31Å; D76-R78 PolarHBondContact O-N 3.47Å; D76-T79 CarbonylContact O-C 3.6Å; D76-T79 WeakPolarHBondContact O-CA 3.47Å; D76-T79 WeakPolarHBondContact O-CB 3.26Å; D76-T79 PolarHBondContact O-N 3.24Å; D76-L80 WeakPolarHBondContact O-CG 3.48Å; D76-L80 PolarHBondContact O-N 3.21Å; D76-I94 HydrophobicContact CB-CD1 3.57Å
77L98.3Very high97.8Very high5 Ų565.1 Ų65.13%0.02632%0.315CS..Hα-helixtrans-56.2-44.5175.1-82.3165.2000111.8S10 P19 Y73 E75 T79 L80 L81 H92 I94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.22Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.6Å; Y73-L77 WeakPolarHBondContact O-CB 3.07Å; Y73-L77 WeakPolarHBondContact O-CG 3.43Å; Y73-L77 PolarHBondContact O-N 2.81Å; E75-L77 PolarHBondContact O-N 3.48Å; L77-T79 VanDerWaalsContact C-N 3.29Å; L77-T79 PolarHBondContact O-N 3.29Å; L77-L80 PolarHBondContact O-N 2.99Å; L77-L81 WeakPolarHBondContact O-CG 3.39Å; L77-L81 PolarHBondContact O-N 2.77Å; L77-L81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; L77-I94 HydrophobicContact CB-CD1 4.3Å; L77-I94 HydrophobicContact CD2-CD1 3.89Å; L77-I94 HydrophobicContact CD2-CG1 3.73Å; L77-I94 HydrophobicContact CG-CD1 3.68Å; L77-I94 HydrophobicContact CG-CG1 4.05Å; L77-Y117 HydrophobicContact CD2-CE2 4.31Å
78R97.3Very high97.5Very high115 Ų11568.8 Ų68.843%0.43433%0.333SS..Hα-helixtrans-65.3-33.9176.3-66.8173.4-177.6170.31.3112.2R74 E75 D76R74-R78 PolarHBondContact O-N 3.42Å; E75-R78 PolarHBondContact O-N 2.65Å; D76-R78 VanDerWaalsContact C-N 3.31Å; D76-R78 PolarHBondContact O-N 3.47Å
79T98.1Very high97.3Very high32 Ų3269.3 Ų69.320%0.19635%0.345CS..Hα-helixtrans-72.4-43.7178.1-65.40000111.8E75 D76 L77 R82 Y83E75-T79 PolarHBondContact O-N 2.81Å; E75-T79 PolarHBondContact O-OG1 3.26Å; D76-T79 CarbonylContact O-C 3.6Å; D76-T79 WeakPolarHBondContact O-CA 3.47Å; D76-T79 WeakPolarHBondContact O-CB 3.26Å; D76-T79 PolarHBondContact O-N 3.24Å; L77-T79 VanDerWaalsContact C-N 3.29Å; L77-T79 PolarHBondContact O-N 3.29Å; T79-R82 WeakPolarHBondContact O-CB 3.39Å; T79-R82 PolarHBondContact O-N 3.44Å; T79-R82 VanDerWaalsContact O-N 3.14Å; T79-R82 PolarHBondContact OG1-NH2 3.11Å; T79-R82 VanDerWaalsContact OG1-NH2 3.1Å; T79-Y83 HydrophobicContact CG2-CD1 4.24Å; T79-Y83 HydrophobicContact CG2-CD2 4.43Å; T79-Y83 HydrophobicContact CG2-CE1 3.65Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.43Å; T79-Y83 WeakPolarHBondContact CG2-OH 3.17Å; T79-Y83 WeakPolarHBondContact O-CD1 3.35Å; T79-Y83 PolarHBondContact O-N 2.95Å
80L98.1Very high97.1Very high11 Ų1168.9 Ų68.96%0.05835%0.348CS..Hα-helixtrans-65.4-39.6178.6-68176.1000112.1D76 L77 R82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CG 3.48Å; D76-L80 PolarHBondContact O-N 3.21Å; L77-L80 PolarHBondContact O-N 2.99Å; L80-R82 PolarHBondContact O-N 2.92Å; L80-Y83 HydrophobicContact CD2-CD2 4.35Å; L80-Y83 PolarHBondContact O-N 3.17Å; L80-Y84 HydrophobicContact CB-CD2 4.47Å; L80-Y84 HydrophobicContact CD2-CE2 4.19Å; L80-Y84 WeakPolarHBondContact O-CD2 3.4Å; L80-Y84 PolarHBondContact O-N 3.32Å; L80-I94 HydrophobicContact CD1-CD1 3.37Å; L80-I94 HydrophobicContact CD1-CG1 3.49Å; L80-I94 VanDerWaalsContact CD1-CG1 3.49Å; L80-I94 HydrophobicContact CG-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD1 4.45Å; L80-Y117 HydrophobicContact CB-CD2 4.31Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CD1 4.38Å; L80-Y117 HydrophobicContact CD1-CD2 3.38Å; L80-Y117 HydrophobicContact CD1-CE2 3.69Å; L80-Y117 HydrophobicContact CD1-CG 3.76Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y117 HydrophobicContact CG-CE2 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.32Å; L80-Y122 HydrophobicContact CD2-CE1 4.04Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-CZ 3.42Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.5Å
81L97.6Very high97Very high27 Ų2771.4 Ų71.414%0.14137%0.366CS..Hα-helixtrans-50.2-43.4171.2-79.2174.5000111.9L77 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.39Å; L77-L81 PolarHBondContact O-N 2.77Å; L77-L81 VanDerWaalsContact O-N 3.08Å; L81-N85 WeakPolarHBondContact O-CA 3.46Å; L81-N85 PolarHBondContact O-N 3.15Å; L81-N85 VanDerWaalsContact O-N 3.07Å; L81-Q86 HydrophobicContact CD2-CB 3.68Å; L81-Q86 PolarHBondContact O-N 2.95Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.39Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.37Å
82R97.6Very high97.1Very high164 Ų16467.7 Ų67.762%0.61935%0.349SS*.Hα-helixtrans-71.2-40.7177.5-66.4-178.1-66.4-141.8-1.3112.6T79 L80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.39Å; T79-R82 PolarHBondContact O-N 3.44Å; T79-R82 VanDerWaalsContact O-N 3.14Å; T79-R82 PolarHBondContact OG1-NH2 3.11Å; T79-R82 VanDerWaalsContact OG1-NH2 3.1Å; L80-R82 PolarHBondContact O-N 2.92Å; R82-Y84 VanDerWaalsContact C-N 3.26Å; R82-Y84 PolarHBondContact O-N 3.08Å; R82-N85 PolarHBondContact O-N 3.14Å
83Y98.1Very high97.1Very high47 Ų4766.5 Ų66.518%0.18434%0.342CS..Hα-helixtrans-63.9-36.3-179.4-71.83.1000111.9T79 L80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.24Å; T79-Y83 HydrophobicContact CG2-CD2 4.43Å; T79-Y83 HydrophobicContact CG2-CE1 3.65Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.43Å; T79-Y83 WeakPolarHBondContact CG2-OH 3.17Å; T79-Y83 WeakPolarHBondContact O-CD1 3.35Å; T79-Y83 PolarHBondContact O-N 2.95Å; L80-Y83 HydrophobicContact CD2-CD2 4.35Å; L80-Y83 PolarHBondContact O-N 3.17Å; Y83-I141 HydrophobicContact CD1-CD1 4.37Å; Y83-I141 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.01Å; Y83-I141 HydrophobicContact CE2-CG2 3.9Å; Y83-I141 HydrophobicContact CG-CD1 4.35Å; Y83-K145 PolarHBondContact OH-NZ 3.27Å
84Y98Very high97.1Very high66 Ų6666.4 Ų66.426%0.25934%0.342SS..THydrogen-bonded Turntrans-95.12.9179.9-70-75.1000114.1L80 R82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CB-CD2 4.47Å; L80-Y84 HydrophobicContact CD2-CE2 4.19Å; L80-Y84 WeakPolarHBondContact O-CD2 3.4Å; L80-Y84 PolarHBondContact O-N 3.32Å; R82-Y84 VanDerWaalsContact C-N 3.26Å; R82-Y84 PolarHBondContact O-N 3.08Å; Y84-Q86 PolarHBondContact O-N 3.19Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.28Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 AromaticContact CE2-CE2 3.99Å; Y84-Y122 HydrophobicContact CE2-CE2 3.99Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.4Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.19Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.97Å; Y84-D136 PolarHBondContact OH-OD2 2.95Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97.3Very high97.1Very high154 Ų15467.5 Ų67.582%0.82435%0.349SS*.THydrogen-bonded Turntrans50.939.6-175.6-56.9-64.4000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.46Å; L81-N85 PolarHBondContact O-N 3.15Å; L81-N85 VanDerWaalsContact O-N 3.07Å; R82-N85 PolarHBondContact O-N 3.14Å
86Q97.2Very high97.2Very high64 Ų6464.2 Ų64.230%0.29933%0.332SS..  trans-87.9156.1-178.4-72.3166.7-36.900111.6L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.68Å; L81-Q86 PolarHBondContact O-N 2.95Å; Y84-Q86 PolarHBondContact O-N 3.19Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 2.88Å; Q86-Y117 PolarHBondContact OE1-OH 3Å
87S94.8Very high97.2Very high76 Ų7662.9 Ų62.953%0.53132%0.324SS..  trans-80.2149.817973.90000111.9A89 G90S87-A89 PolarHBondContact O-N 3.27Å; S87-G90 PolarHBondContact O-N 3.44Å
88E92.3Very high97.2Very high170 Ų17062.8 Ų62.879%0.79432%0.324SS*.THydrogen-bonded Turntrans-70.3-10.4175.9-60.9-173169.400113.5P14 G90P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 WeakPolarHBondContact CG-O 3.13Å; E88-G90 VanDerWaalsContact C-N 3.33Å
89A93.3Very high97.3Very high85 Ų8557.3 Ų57.370%0.70230%0.303SS*.THydrogen-bonded Turntrans-79.2-18.1178.100000112.7S87S87-A89 PolarHBondContact O-N 3.27Å
90G94Very high97.3Very high22 Ų2255.8 Ų55.823%0.22729%0.294CS..SBendtrans-78141.4179.100000113.1P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.22Å; S87-G90 PolarHBondContact O-N 3.44Å; E88-G90 VanDerWaalsContact C-N 3.33Å; G90-H92 PolarHBondContact O-CD2 2.84Å
91S97.4Very high97.3Very high75 Ų7556.7 Ų56.752%0.52430%0.299SS..  trans-84.9131.5165.7-178.90000108.9S12S12-S91 WeakPolarHBondContact O-CB 3.4Å; S12-S91 PolarHBondContact O-OG 2.88Å
92H98.4Very high97.4Very high15 Ų1555.5 Ų55.57%0.06929%0.293CS..  trans-133151.4-174.5-64.8-77.6000110.6V11 S12 L77 L81 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.58Å; V11-H92 WeakPolarHBondContact CA-O 3.41Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 3.02Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.39Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.37Å; Q86-H92 PolarHBondContact NE2-CE1 2.88Å; Q86-H92 PolarHBondContact OE1-CE1 2.88Å; G90-H92 PolarHBondContact O-CD2 2.84Å; H92-Y117 HydrophobicContact CB-CE2 3.88Å; H92-Y117 WeakPolarHBondContact CB-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 3.47Å; H92-D118 WeakPolarHBondContact CA-OD1 3.39Å; H92-D118 WeakPolarHBondContact CB-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 3.82Å; H92-D118 IonicContact CG-OD1 2.97Å; H92-D118 IonicContact CG-OD2 3.92Å; H92-D118 IonicContact ND1-OD1 3.75Å; H92-D118 IonicContact ND1-OD2 3.55Å; H92-D118 PolarHBondContact ND1-OD2 3.42Å
93T98.7Very high97.3Very high34 Ų3447.8 Ų47.821%0.20927%0.265CS..EExtended strand (participates in β ladder)trans-127.7129.2-176.4-56.60000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.93Å; S10-T93 CarbonylContact O-C 3.6Å; S10-T93 WeakPolarHBondContact O-CA 3.19Å; V11-T93 HydrophobicContact CG2-CG2 4Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.12Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.19Å; T93-D118 PolarHBondContact N-OD1 3.24Å; T93-D118 PolarHBondContact O-N 3.3Å
94I98.6Very high97.2Very high5 Ų551.5 Ų51.53%0.02629%0.294CS..EExtended strand (participates in β ladder)trans-106135164.6-59.2172.8000108.1T9 S10 Y73 D76 L77 L80 F115 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.21Å; S10-I94 PolarHBondContact N-O 2.73Å; S10-I94 PolarHBondContact O-N 2.87Å; Y73-I94 HydrophobicContact CD1-CB 4.14Å; Y73-I94 HydrophobicContact CD1-CG2 3.86Å; Y73-I94 HydrophobicContact CE1-CG2 3.85Å; D76-I94 HydrophobicContact CB-CD1 3.57Å; L77-I94 HydrophobicContact CB-CD1 4.3Å; L77-I94 HydrophobicContact CD2-CD1 3.89Å; L77-I94 HydrophobicContact CD2-CG1 3.73Å; L77-I94 HydrophobicContact CG-CD1 3.68Å; L77-I94 HydrophobicContact CG-CG1 4.05Å; L80-I94 HydrophobicContact CD1-CD1 3.37Å; L80-I94 HydrophobicContact CD1-CG1 3.49Å; L80-I94 VanDerWaalsContact CD1-CG1 3.49Å; L80-I94 HydrophobicContact CG-CD1 4.4Å; I94-F115 HydrophobicContact CG2-CD1 4.42Å; I94-A116 WeakPolarHBondContact CA-O 3.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.76Å; I94-Y117 HydrophobicContact CG1-CE2 4.11Å
95Q98.8Very high97Very high80 Ų8052.6 Ų52.637%0.37431%0.305SS..EExtended strand (participates in β ladder)trans-123.1146171.6-57.8176.8-86.900109.8H8 T9 T93 F115 A116H8-Q95 CarbonylContact O-C 3.53Å; H8-Q95 VanDerWaalsContact O-CA 3.26Å; H8-Q95 WeakPolarHBondContact O-CA 3.24Å; T9-Q95 HydrophobicContact CG2-CG 4.23Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 VanDerWaalsContact O-CA 3.27Å; Q95-F115 WeakPolarHBondContact O-CA 3.38Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.98Å; Q95-A116 PolarHBondContact O-N 3.44Å
96R98.6Very high96.8Very high43 Ų4345.9 Ų45.916%0.16227%0.272CS..EExtended strand (participates in β ladder)trans-130.2137.3168.8-177-169-176.6-145.812.2109.5F7 H8 Y73 S98 N113 Q114 F115 D155F7-R96 WeakPolarHBondContact CA-O 3.43Å; H8-R96 HydrophobicContact CB-CB 4.22Å; H8-R96 PolarHBondContact N-O 3.18Å; H8-R96 PolarHBondContact O-N 3.2Å; Y73-R96 HydrophobicContact CE1-CB 4.29Å; Y73-R96 WeakPolarHBondContact OH-CB 3.25Å; Y73-R96 WeakPolarHBondContact OH-CD 3.08Å; R96-S98 PolarHBondContact NH1-OG 2.85Å; R96-N113 PolarHBondContact NE-OD1 3.47Å; R96-N113 VanDerWaalsContact NH2-CG 3.35Å; R96-N113 PolarHBondContact NH2-ND2 2.92Å; R96-N113 VanDerWaalsContact NH2-ND2 3.19Å; R96-N113 PolarHBondContact NH2-OD1 2.87Å; R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.23Å; R96-Q114 WeakPolarHBondContact CA-O 3.33Å; R96-F115 HydrophobicContact CB-CD1 3.93Å; R96-F115 HydrophobicContact CB-CE1 3.85Å; R96-F115 HydrophobicContact CB-CG 4.47Å; R96-F115 HydrophobicContact CB-CZ 4.3Å; R96-F115 VanDerWaalsContact CD-CZ 3.4Å; R96-F115 HydrophobicContact CG-CD1 4.11Å; R96-F115 HydrophobicContact CG-CD2 4.29Å; R96-F115 HydrophobicContact CG-CE1 3.78Å; R96-F115 HydrophobicContact CG-CE2 3.94Å; R96-F115 HydrophobicContact CG-CG 4.37Å; R96-F115 HydrophobicContact CG-CZ 3.7Å; R96-D155 IonicContact NH2-OD1 3.62Å
97M98.7Very high96.8Very high31 Ų3150.8 Ų50.815%0.15329%0.288CS..EExtended strand (participates in β ladder)trans-115.4126.5163.2-174.3-80.6-66.500108.7R5 Y6 F7 Y112 N113 Q114R5-M97 HydrophobicContact CG-SD 4.43Å; Y6-M97 WeakPolarHBondContact O-CA 3.41Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.8Å; F7-M97 HydrophobicContact CE1-CB 4.11Å; F7-M97 HydrophobicContact CE1-CG 3.44Å; F7-M97 VanDerWaalsContact CE1-CG 3.44Å; F7-M97 HydrophobicContact CZ-CG 4.04Å; M97-Y112 HydrophobicContact CE-CD1 3.86Å; M97-Y112 HydrophobicContact CE-CG 3.96Å; M97-Y112 HydrophobicContact SD-CG 4.26Å; M97-N113 WeakPolarHBondContact O-CA 3.47Å; M97-Q114 HydrophobicContact CE-CG 4.45Å; M97-Q114 PolarHBondContact N-O 2.92Å; M97-Q114 PolarHBondContact O-N 2.86Å
98S98.4Very high97Very high3 Ų349.5 Ų49.52%0.02127%0.274CS..EExtended strand (participates in β ladder)trans-137.1144.5174.558.90000110.8Y6 R96 Y112Y6-S98 PolarHBondContact N-O 2.87Å; Y6-S98 PolarHBondContact O-N 3.18Å; R96-S98 PolarHBondContact NH1-OG 2.85Å; S98-Y112 VanDerWaalsContact CA-O 3.22Å; S98-Y112 WeakPolarHBondContact CA-O 3.25Å
99G98.6Very high97.2Very high0 Ų046.8 Ų46.80%027%0.265CS..EExtended strand (participates in β ladder)trans171.5179.2-175.200000114.1M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.12Å; G99-G111 CarbonylContact O-C 3.54Å; G99-Y112 PolarHBondContact N-O 3.21Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 WeakPolarHBondContact O-CD2 3.46Å; G99-Y112 PolarHBondContact O-N 3.47Å; G99-L159 WeakPolarHBondContact O-CD2 3.41Å
100C98.8Very high97.5Very high0 Ų046.3 Ų46.30%025%0.245CC..EExtended strand (participates in β ladder)trans-137.1143.9179.151.90000111.1S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.6Å; S3-C100 WeakPolarHBondContact CA-O 3.42Å; M4-C100 PolarHBondContact N-O 3.49Å; M4-C100 PolarHBondContact O-N 3.38Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.54Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.27Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 2.86Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 3.16Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.11Å
101D98.6Very high97.7Very high29 Ų2945.5 Ų45.516%0.15524%0.236CC..EExtended strand (participates in β ladder)trans-104.2138.4167.3-63.3-27.2000109.2H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.23Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å; R5-D101 IonicContact CZ-OD1 2.68Å; R5-D101 IonicContact NH1-OD1 3.4Å; R5-D101 IonicContact NH2-OD1 3.59Å; R5-D101 PolarHBondContact NH2-OD1 2.77Å; R5-D101 IonicContact NH2-OD2 3.6Å; D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 PolarHBondContact O-N 2.85Å; D101-R110 HydrophobicContact CB-CB 4.43Å; D101-R110 PolarHBondContact N-O 2.86Å; D101-R110 PolarHBondContact O-N 2.92Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.46Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.48Å
102V98.4Very high97.7Very high2 Ų243.6 Ų43.61%0.01222%0.218CC..EExtended strand (participates in β ladder)trans-122.6144.6176.7-60.50000112.4S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.24Å; S1-V102 WeakPolarHBondContact CA-O 3.4Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å; H2-V102 HydrophobicContact CB-CG2 4.09Å; H2-V102 PolarHBondContact N-O 3.32Å; H2-V102 PolarHBondContact O-N 2.82Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.16Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G97.3Very high97.7Very high3 Ų343 Ų433%0.03122%0.215CC..  trans-75174.817600000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 2.89Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 2.91Å; G103-R107 PolarHBondContact N-O 2.84Å
104P94.8Very high97.7Very high124 Ų12444.8 Ų44.881%0.80522%0.221SC*.THydrogen-bonded Turntrans-59.3-25.8173.6-2334.1000113.8G106P104-G106 PolarHBondContact O-N 3.33Å
105D94.5Very high97.7Very high90 Ų9045.9 Ų45.948%0.48123%0.226SC..THydrogen-bonded Turntrans-81.23.8173.669.9-16.3000113.1G103 R107G103-D105 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact O-N 2.83Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.84Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 WeakPolarHBondContact OD2-CG 3.18Å; D105-R107 IonicContact OD2-CZ 3.44Å; D105-R107 IonicContact OD2-NE 3.99Å; D105-R107 IonicContact OD2-NH1 3.31Å; D105-R107 PolarHBondContact OD2-NH1 3.41Å
106G93.4Very high97.8Very high13 Ų1342.9 Ų42.913%0.13421%0.214CC..SBendtrans732.1-17900000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 2.91Å; P104-G106 PolarHBondContact O-N 3.33Å; G106-V164 WeakPolarHBondContact O-CG1 3.26Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 3.09Å; G106-R168 PolarHBondContact O-NH2 3.4Å
107R96.7Very high97.8Very high167 Ų16741.4 Ų41.463%0.6321%0.209SC*.  trans-78.2151.1179.5-65.9-171.1179115.8-7.7111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.16Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; G103-R107 PolarHBondContact N-O 2.84Å; D105-R107 PolarHBondContact O-N 2.83Å; D105-R107 WeakPolarHBondContact OD1-CB 3.48Å; D105-R107 PolarHBondContact OD1-N 2.84Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 WeakPolarHBondContact OD2-CG 3.18Å; D105-R107 IonicContact OD2-CZ 3.44Å; D105-R107 IonicContact OD2-NE 3.99Å; D105-R107 IonicContact OD2-NH1 3.31Å; D105-R107 PolarHBondContact OD2-NH1 3.41Å; R107-L109 PolarHBondContact O-N 2.65Å
108L98.3Very high97.7Very high48 Ų4843 Ų4325%0.25122%0.218SC..EExtended strand (participates in β ladder)trans-57.9126.2174.1-174.970.3000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.02Å; L108-L129 HydrophobicContact CD2-CD1 4.11Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.87Å
109L97.9Very high97.7Very high113 Ų11345.7 Ų45.759%0.59225%0.246SC*.EExtended strand (participates in β ladder)trans-96.7-42167.9-67178000110.9D101 R107D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 PolarHBondContact O-N 2.85Å; R107-L109 PolarHBondContact O-N 2.65Å
110R98Very high97.7Very high76 Ų7653.4 Ų53.429%0.28728%0.28SS..EExtended strand (participates in β ladder)trans-156138-177.2-178.1164.3-179.1131.88.4111.9C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.54Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.27Å; D101-R110 HydrophobicContact CB-CB 4.43Å; D101-R110 PolarHBondContact N-O 2.86Å; D101-R110 PolarHBondContact O-N 2.92Å; L108-R110 WeakPolarHBondContact CD1-O 3.02Å; R110-Y112 HydrophobicContact CB-CE2 4.2Å; R110-Y112 VanDerWaalsContact CD-OH 3.31Å; R110-Y112 WeakPolarHBondContact CD-OH 3.01Å; R110-Y112 HydrophobicContact CG-CD2 4.33Å; R110-Y112 HydrophobicContact CG-CE1 4.02Å; R110-Y112 HydrophobicContact CG-CE2 3.79Å; R110-E127 VanDerWaalsContact CZ-CG 3.41Å; R110-E127 IonicContact CZ-OE1 3.69Å; R110-E127 VanDerWaalsContact CZ-OE1 3.27Å; R110-E127 IonicContact NH1-OE1 2.65Å; R110-E127 PolarHBondContact NH1-OE1 3.48Å; R110-E127 IonicContact NH1-OE2 2.96Å; R110-E127 PolarHBondContact NH1-OE2 2.66Å; R110-E127 IonicContact NH2-OE1 3.49Å; R110-E127 PolarHBondContact NH2-OE1 3.11Å; R110-E127 VanDerWaalsContact NH2-OE1 3.12Å
111G98.5Very high97.7Very high4 Ų459.9 Ų59.94%0.04131%0.314CS..EExtended strand (participates in β ladder)trans-103.9153.9167.500000111.7G99G99-G111 CarbonylContact O-C 3.54Å
112Y98.6Very high97.7Very high36 Ų3659.1 Ų59.114%0.14131%0.309CS..EExtended strand (participates in β ladder)trans-133.7136.4179-56-93.6000110.6M97 S98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 3.86Å; M97-Y112 HydrophobicContact CE-CG 3.96Å; M97-Y112 HydrophobicContact SD-CG 4.26Å; S98-Y112 VanDerWaalsContact CA-O 3.22Å; S98-Y112 WeakPolarHBondContact CA-O 3.25Å; G99-Y112 PolarHBondContact N-O 3.21Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 WeakPolarHBondContact O-CD2 3.46Å; G99-Y112 PolarHBondContact O-N 3.47Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.46Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.48Å; R110-Y112 HydrophobicContact CB-CE2 4.2Å; R110-Y112 VanDerWaalsContact CD-OH 3.31Å; R110-Y112 WeakPolarHBondContact CD-OH 3.01Å; R110-Y112 HydrophobicContact CG-CD2 4.33Å; R110-Y112 HydrophobicContact CG-CE1 4.02Å; R110-Y112 HydrophobicContact CG-CE2 3.79Å
113N98.6Very high97.8Very high3 Ų359.2 Ų59.22%0.01631%0.31CS..EExtended strand (participates in β ladder)trans-149.7106.1161.3-17414.1000108.7R96 M97 F115 L125 D155R96-N113 PolarHBondContact NE-OD1 3.47Å; R96-N113 VanDerWaalsContact NH2-CG 3.35Å; R96-N113 PolarHBondContact NH2-ND2 2.92Å; R96-N113 VanDerWaalsContact NH2-ND2 3.19Å; R96-N113 PolarHBondContact NH2-OD1 2.87Å; M97-N113 WeakPolarHBondContact O-CA 3.47Å; N113-F115 WeakPolarHBondContact OD1-CE2 3.45Å; N113-L125 HydrophobicContact CB-CB 4.01Å; N113-L125 HydrophobicContact CB-CD2 4.16Å; N113-L125 WeakPolarHBondContact O-CB 3.43Å; N113-L125 PolarHBondContact O-N 3.31Å; N113-D155 PolarHBondContact ND2-OD1 3.31Å; N113-D155 VanDerWaalsContact ND2-OD1 3.17Å; N113-D155 PolarHBondContact ND2-OD2 3.17Å
114Q98.6Very high97.8Very high71 Ų7160.1 Ų60.133%0.33232%0.317SS..EExtended strand (participates in β ladder)trans-135.6139.2-171.9-58179.9-1500110.4R96 M97 A124R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.23Å; R96-Q114 WeakPolarHBondContact CA-O 3.33Å; M97-Q114 HydrophobicContact CE-CG 4.45Å; M97-Q114 PolarHBondContact N-O 2.92Å; M97-Q114 PolarHBondContact O-N 2.86Å; Q114-A124 HydrophobicContact CB-CB 4.36Å; Q114-A124 HydrophobicContact CG-CB 3.83Å
115F98.8Very high98Very high27 Ų2754.5 Ų54.512%0.11828%0.281CS..EExtended strand (participates in β ladder)trans-120.7142.8179.8-68.3-103.3000110.8I94 Q95 R96 N113 Y122 I123 W146I94-F115 HydrophobicContact CG2-CD1 4.42Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 VanDerWaalsContact O-CA 3.27Å; Q95-F115 WeakPolarHBondContact O-CA 3.38Å; R96-F115 HydrophobicContact CB-CD1 3.93Å; R96-F115 HydrophobicContact CB-CE1 3.85Å; R96-F115 HydrophobicContact CB-CG 4.47Å; R96-F115 HydrophobicContact CB-CZ 4.3Å; R96-F115 VanDerWaalsContact CD-CZ 3.4Å; R96-F115 HydrophobicContact CG-CD1 4.11Å; R96-F115 HydrophobicContact CG-CD2 4.29Å; R96-F115 HydrophobicContact CG-CE1 3.78Å; R96-F115 HydrophobicContact CG-CE2 3.94Å; R96-F115 HydrophobicContact CG-CG 4.37Å; R96-F115 HydrophobicContact CG-CZ 3.7Å; N113-F115 WeakPolarHBondContact OD1-CE2 3.45Å; F115-Y122 HydrophobicContact CB-CD1 4.33Å; F115-Y122 WeakPolarHBondContact O-CB 3.25Å; F115-Y122 PolarHBondContact O-N 3.42Å; F115-I123 HydrophobicContact CB-CG2 4.15Å; F115-I123 HydrophobicContact CD2-CG2 4.14Å; F115-I123 HydrophobicContact CG-CG2 4.43Å; F115-I123 PolarHBondContact N-O 2.93Å; F115-I123 PolarHBondContact O-N 3.32Å; F115-W146 AromaticContact CD2-CH2 3.85Å; F115-W146 HydrophobicContact CD2-CH2 3.85Å; F115-W146 HydrophobicContact CD2-CZ3 4.29Å; F115-W146 AromaticContact CE2-CH2 3.45Å; F115-W146 HydrophobicContact CE2-CH2 3.45Å; F115-W146 VanDerWaalsContact CE2-CH2 3.45Å; F115-W146 HydrophobicContact CE2-CZ3 4.03Å; F115-W146 AromaticContact CZ-CH2 3.86Å; F115-W146 HydrophobicContact CZ-CH2 3.86Å
116A98.8Very high98.2Very high17 Ų1752.3 Ų52.314%0.1427%0.269CS..EExtended strand (participates in β ladder)trans-126.3148.5171.500000110.3I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.98Å; Q95-A116 PolarHBondContact O-N 3.44Å; A116-K120 CarbonylContact C-O 3.45Å; A116-K120 WeakPolarHBondContact CA-O 3.35Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.27Å
117Y98.8Very high98.4Very high12 Ų1258.3 Ų58.35%0.04729%0.293CS..EExtended strand (participates in β ladder)trans-128127.5175-173.7-125.2000110.2L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.31Å; L80-Y117 HydrophobicContact CB-CD1 4.45Å; L80-Y117 HydrophobicContact CB-CD2 4.31Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CD1 4.38Å; L80-Y117 HydrophobicContact CD1-CD2 3.38Å; L80-Y117 HydrophobicContact CD1-CE2 3.69Å; L80-Y117 HydrophobicContact CD1-CG 3.76Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y117 HydrophobicContact CG-CE2 4.44Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.28Å; Q86-Y117 PolarHBondContact OE1-OH 3Å; H92-Y117 HydrophobicContact CB-CE2 3.88Å; H92-Y117 WeakPolarHBondContact CB-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 3.47Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.12Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.19Å; I94-Y117 HydrophobicContact CG1-CD2 3.76Å; I94-Y117 HydrophobicContact CG1-CE2 4.11Å; Y117-G119 PolarHBondContact O-N 2.92Å; Y117-G119 VanDerWaalsContact O-N 3.15Å; Y117-K120 PolarHBondContact N-O 3.17Å; Y117-K120 PolarHBondContact O-N 2.91Å
118D98.4Very high98.5Very high65 Ų6554.2 Ų54.235%0.34828%0.284SS..THydrogen-bonded Turntrans48.939.5-175.6-66-21.2000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.39Å; H92-D118 WeakPolarHBondContact CB-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 3.82Å; H92-D118 IonicContact CG-OD1 2.97Å; H92-D118 IonicContact CG-OD2 3.92Å; H92-D118 IonicContact ND1-OD1 3.75Å; H92-D118 IonicContact ND1-OD2 3.55Å; H92-D118 PolarHBondContact ND1-OD2 3.42Å; T93-D118 PolarHBondContact N-OD1 3.24Å; T93-D118 PolarHBondContact O-N 3.3Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.88Å
119G97.8Very high98.5Very high59 Ų5952.4 Ų52.461%0.60827%0.274SS*.THydrogen-bonded Turntrans78.27.9177.600000115.3Y117Y117-G119 PolarHBondContact O-N 2.92Å; Y117-G119 VanDerWaalsContact O-N 3.15Å
120K98.6Very high98.5Very high163 Ų16350.4 Ų50.471%0.70927%0.27SS*.EExtended strand (participates in β ladder)trans-114.5148.4175.3-63.8-180-179.1177.60110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.45Å; A116-K120 WeakPolarHBondContact CA-O 3.35Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.27Å; Y117-K120 PolarHBondContact N-O 3.17Å; Y117-K120 PolarHBondContact O-N 2.91Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.88Å; K120-Y122 PolarHBondContact O-N 3.28Å
121D98.8Very high98.5Very high135 Ų13548.5 Ų48.572%0.72227%0.268SS*.EExtended strand (participates in β ladder)trans-54.5137.2174-66.4-12.9000110.6A135D121-A135 HydrophobicContact CB-CB 4.23Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å
122Y98.8Very high98.5Very high13 Ų1348.7 Ų48.75%0.05127%0.268CS..EExtended strand (participates in β ladder)trans-113.9-65.5177.8-179.1-109.7000110.3L80 Y84 F115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.32Å; L80-Y122 HydrophobicContact CD2-CE1 4.04Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-CZ 3.42Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.5Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 AromaticContact CE2-CE2 3.99Å; Y84-Y122 HydrophobicContact CE2-CE2 3.99Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.4Å; F115-Y122 HydrophobicContact CB-CD1 4.33Å; F115-Y122 WeakPolarHBondContact O-CB 3.25Å; F115-Y122 PolarHBondContact O-N 3.42Å; K120-Y122 PolarHBondContact O-N 3.28Å; Y122-A135 WeakPolarHBondContact O-CB 3.39Å; Y122-A135 PolarHBondContact O-N 2.82Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 2.86Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.7Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.91Å
123I98.9Very high98.5Very high4 Ų450.8 Ų50.82%0.02128%0.284CS..EExtended strand (participates in β ladder)trans-149.7142.1178.1-162.3173.8000110.7F115 W132 T133 T142 Q143 W146F115-I123 HydrophobicContact CB-CG2 4.15Å; F115-I123 HydrophobicContact CD2-CG2 4.14Å; F115-I123 HydrophobicContact CG-CG2 4.43Å; F115-I123 PolarHBondContact N-O 2.93Å; F115-I123 PolarHBondContact O-N 3.32Å; I123-W132 HydrophobicContact CD1-CB 4.11Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.36Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; I123-T133 WeakPolarHBondContact CA-O 3.32Å; I123-T133 WeakPolarHBondContact CG1-O 3.5Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.84Å; I123-W146 HydrophobicContact CD1-CE3 4.2Å; I123-W146 HydrophobicContact CD1-CZ3 4.41Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.77Å
124A98.9Very high98.6Very high23 Ų2351.6 Ų51.619%0.1929%0.292CS..EExtended strand (participates in β ladder)trans-133.2136.6-178.900000111.8Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.36Å; Q114-A124 HydrophobicContact CG-CB 3.83Å; A124-W132 VanDerWaalsContact C-CE3 3.48Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 2.98Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 2.81Å
125L98.9Very high98.6Very high6 Ų651.1 Ų51.13%0.03130%0.299CS..EExtended strand (participates in β ladder)trans-70.2129.5168-175.166.5000108.8N113 L129 W132 A152 D155 L159N113-L125 HydrophobicContact CB-CB 4.01Å; N113-L125 HydrophobicContact CB-CD2 4.16Å; N113-L125 WeakPolarHBondContact O-CB 3.43Å; N113-L125 PolarHBondContact O-N 3.31Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 3.98Å; L125-W132 HydrophobicContact CB-CH2 3.95Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.81Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-W132 HydrophobicContact CG-CH2 4.46Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; L125-A152 HydrophobicContact CD1-CB 3.91Å; L125-D155 HydrophobicContact CD2-CB 4.05Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å
126N98.8Very high98.5Very high43 Ų4352.3 Ų52.323%0.2331%0.307CS..  trans-75.2165.5179.6-67.1-27.7000111.4D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.14Å; N126-L129 PolarHBondContact O-N 3.29Å; N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.22Å; N126-S131 PolarHBondContact N-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 2.96Å; N126-T133 PolarHBondContact ND2-OG1 2.97Å; N126-T133 WeakPolarHBondContact OD1-CB 3.38Å; N126-T133 PolarHBondContact OD1-OG1 2.62Å
127E97.9Very high98.5Very high139 Ų13956.8 Ų56.865%0.6533%0.333SS*.THydrogen-bonded Turntrans-60.9-24.8-177.7-63.4-176.6-162.200113.7R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.41Å; R110-E127 IonicContact CZ-OE1 3.69Å; R110-E127 VanDerWaalsContact CZ-OE1 3.27Å; R110-E127 IonicContact NH1-OE1 2.65Å; R110-E127 PolarHBondContact NH1-OE1 3.48Å; R110-E127 IonicContact NH1-OE2 2.96Å; R110-E127 PolarHBondContact NH1-OE2 2.66Å; R110-E127 IonicContact NH2-OE1 3.49Å; R110-E127 PolarHBondContact NH2-OE1 3.11Å; R110-E127 VanDerWaalsContact NH2-OE1 3.12Å; E127-L129 PolarHBondContact O-N 2.94Å
128D98Very high98.5Very high81 Ų8156.5 Ų56.543%0.43333%0.333SS..THydrogen-bonded Turntrans-70.8-7.1175.266.222.2000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact O-N 2.85Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-OG 2.81Å; D128-S130 PolarHBondContact OD1-N 3.15Å; D128-S130 PolarHBondContact OD1-OG 2.62Å; D128-S130 PolarHBondContact OD2-OG 3.16Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.01Å
129L98.3Very high98.5Very high10 Ų1053.4 Ų53.45%0.05232%0.316CS..SBendtrans52.230.7-177.2-52.7-177.2000113.5L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.11Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 3.29Å; E127-L129 PolarHBondContact O-N 2.94Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.23Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L129-E160 HydrophobicContact CD1-CG 4.32Å
130S98Very high98.5Very high71 Ų7154.1 Ų54.150%0.49730%0.304SS..SBendtrans-141.2-24.2-175.562.70000113.5D128D128-S130 PolarHBondContact O-N 2.85Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-OG 2.81Å; D128-S130 PolarHBondContact OD1-N 3.15Å; D128-S130 PolarHBondContact OD1-OG 2.62Å; D128-S130 PolarHBondContact OD2-OG 3.16Å
131S98.3Very high98.5Very high36 Ų3649.4 Ų49.425%0.25229%0.286SS..  trans-120.4163179.970.40000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.22Å; N126-S131 PolarHBondContact N-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 2.96Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.01Å
132W98.8Very high98.5Very high9 Ų943.8 Ų43.83%0.03426%0.256CS..EExtended strand (participates in β ladder)trans-121.9146.6-176.6-61.390.7000111.1I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.11Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.36Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.04Å; A124-W132 VanDerWaalsContact C-CE3 3.48Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 2.98Å; L125-W132 HydrophobicContact CB-CE3 3.98Å; L125-W132 HydrophobicContact CB-CH2 3.95Å; L125-W132 HydrophobicContact CB-CZ3 3.59Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.81Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-W132 HydrophobicContact CG-CH2 4.46Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; W132-Q143 HydrophobicContact CB-CG 4.15Å; W132-Q143 PolarHBondContact O-NE2 3.48Å; W132-Q143 VanDerWaalsContact O-NE2 3.15Å; W132-W146 AromaticContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CZ3 4.41Å; W132-W146 AromaticContact CE2-CE3 3.73Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CE3-CZ3 3.88Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 AromaticContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.51Å; W132-W146 HydrophobicContact CZ2-CE3 3.51Å; W132-W146 AromaticContact CZ2-CZ3 3.98Å; W132-W146 HydrophobicContact CZ2-CZ3 3.98Å; W132-W146 AromaticContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CE3 3.64Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-V151 HydrophobicContact CZ2-CB 4.43Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; W132-D155 VanDerWaalsContact CH2-OD2 3.29Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.46Å
133T98.8Very high98.5Very high79 Ų7945 Ų4549%0.48526%0.262SS..EExtended strand (participates in β ladder)trans-108.6115166.5-64.60000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.32Å; I123-T133 WeakPolarHBondContact CG1-O 3.5Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 2.81Å; N126-T133 PolarHBondContact ND2-OG1 2.97Å; N126-T133 WeakPolarHBondContact OD1-CB 3.38Å; N126-T133 PolarHBondContact OD1-OG1 2.62Å
134A98.8Very high98.5Very high21 Ų2152.4 Ų52.417%0.17429%0.29CS..EExtended strand (participates in β ladder)trans-92.5134.2174.100000110.7A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.36Å
135A98.6Very high98.5Very high60 Ų6056.8 Ų56.850%0.49631%0.305SS..SBendtrans-77.3-30.3-176.300000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.23Å; D121-A135 WeakPolarHBondContact O-CB 3.48Å; Y122-A135 WeakPolarHBondContact O-CB 3.39Å; Y122-A135 PolarHBondContact O-N 2.82Å
136D98.4Very high98.5Very high52 Ų5259.4 Ų59.428%0.27831%0.314SS..SBendtrans-150.4-176.1-178.466.425.5000113Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.19Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 2.97Å; Y84-D136 PolarHBondContact OH-OD2 2.95Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.33Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.44Å; D136-A138 PolarHBondContact OD1-N 3.18Å; D136-A139 PolarHBondContact O-N 3.1Å; D136-A139 PolarHBondContact OD1-N 2.89Å; D136-Q140 WeakPolarHBondContact O-CG 3.29Å; D136-Q140 PolarHBondContact O-N 2.76Å
137T98.2Very high98.4Very high111 Ų11161.8 Ų61.868%0.68132%0.324SS*.Hα-helixtrans-66.7-28.2-178.751.60000113.5
138A98Very high98.5Very high6 Ų659.2 Ų59.25%0.0533%0.327CS..Hα-helixtrans-71.1-45.7174.400000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 2.86Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.33Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.44Å; D136-A138 PolarHBondContact OD1-N 3.18Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.17Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.19Å
139A98.6Very high98.5Very high0 Ų058.3 Ų58.30%033%0.33CS..Hα-helixtrans-61.1-32.6174.900000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.7Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.1Å; D136-A139 PolarHBondContact OD1-N 2.89Å; A139-I141 PolarHBondContact O-N 3.36Å; A139-T142 WeakPolarHBondContact O-CB 3.29Å; A139-T142 PolarHBondContact O-N 2.84Å; A139-Q143 PolarHBondContact O-N 3.31Å
140Q98.8Very high98.5Very high75 Ų7565.3 Ų65.335%0.3536%0.356SS..Hα-helixtrans-61.1-27.2173.5-74.1174.28.300113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.29Å; D136-Q140 PolarHBondContact O-N 2.76Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.17Å; Q140-R144 WeakPolarHBondContact O-CG 3.46Å; Q140-R144 PolarHBondContact O-N 3.45Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.5Very high98.5Very high63 Ų6363.2 Ų63.232%0.32334%0.34SS..Hα-helixtrans-66.6-44.4173.7-57.6170.6000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.37Å; Y83-I141 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.01Å; Y83-I141 HydrophobicContact CE2-CG2 3.9Å; Y83-I141 HydrophobicContact CG-CD1 4.35Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.19Å; A139-I141 PolarHBondContact O-N 3.36Å; I141-K145 WeakPolarHBondContact O-CG 3.15Å; I141-K145 PolarHBondContact O-N 3.2Å
142T98.6Very high98.5Very high17 Ų1761.9 Ų61.910%0.10433%0.332CS..Hα-helixtrans-63.6-46.6174.3-68.30000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.91Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 3.29Å; A139-T142 PolarHBondContact O-N 2.84Å; T142-R144 PolarHBondContact O-N 3.07Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.13Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.69Å; T142-W146 VanDerWaalsContact CG2-CE2 3.49Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.4Å; T142-W146 PolarHBondContact O-N 3.44Å
143Q98.8Very high98.5Very high39 Ų3966.7 Ų66.718%0.18235%0.354CS..Hα-helixtrans-51.7-53.6179.1176.8172.914.700111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.84Å; W132-Q143 HydrophobicContact CB-CG 4.15Å; W132-Q143 PolarHBondContact O-NE2 3.48Å; W132-Q143 VanDerWaalsContact O-NE2 3.15Å; A134-Q143 HydrophobicContact CB-CB 4.36Å; A139-Q143 PolarHBondContact O-N 3.31Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.05Å; Q143-W146 PolarHBondContact O-N 3.5Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.34Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.5Å; Q143-E147 WeakPolarHBondContact O-CG 3.35Å; Q143-E147 PolarHBondContact O-N 2.85Å
144R98.8Very high98.4Very high159 Ų15969.1 Ų69.160%0.636%0.36SS*.Hα-helixtrans-59.7-38-179-68.4171.5-167.5154.38112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.46Å; Q140-R144 PolarHBondContact O-N 3.45Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 3.07Å; R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.38Å
145K98.4Very high98.4Very high116 Ų11669 Ų6950%0.50436%0.357SS..Hα-helixtrans-67-43.5176.6-72.1177.3176.5-177.70111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.27Å; I141-K145 WeakPolarHBondContact O-CG 3.15Å; I141-K145 PolarHBondContact O-N 3.2Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.13Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.05Å; K145-A148 PolarHBondContact O-N 3.32Å; K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 3.44Å
146W98.6Very high98.4Very high60 Ų6071.3 Ų71.323%0.22735%0.353CS..Hα-helixtrans-69.9-36.7-179-76.39.7000112.5F115 I123 W132 T142 Q143 A149 R150 V151F115-W146 AromaticContact CD2-CH2 3.85Å; F115-W146 HydrophobicContact CD2-CH2 3.85Å; F115-W146 HydrophobicContact CD2-CZ3 4.29Å; F115-W146 AromaticContact CE2-CH2 3.45Å; F115-W146 HydrophobicContact CE2-CH2 3.45Å; F115-W146 VanDerWaalsContact CE2-CH2 3.45Å; F115-W146 HydrophobicContact CE2-CZ3 4.03Å; F115-W146 AromaticContact CZ-CH2 3.86Å; F115-W146 HydrophobicContact CZ-CH2 3.86Å; I123-W146 HydrophobicContact CD1-CE3 4.2Å; I123-W146 HydrophobicContact CD1-CZ3 4.41Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.77Å; W132-W146 AromaticContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CZ3 4.41Å; W132-W146 AromaticContact CE2-CE3 3.73Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.88Å; W132-W146 HydrophobicContact CE3-CZ3 3.88Å; W132-W146 AromaticContact CH2-CE3 3.46Å; W132-W146 HydrophobicContact CH2-CE3 3.46Å; W132-W146 VanDerWaalsContact CH2-CE3 3.46Å; W132-W146 AromaticContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CH2-CZ3 3.4Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.51Å; W132-W146 HydrophobicContact CZ2-CE3 3.51Å; W132-W146 AromaticContact CZ2-CZ3 3.98Å; W132-W146 HydrophobicContact CZ2-CZ3 3.98Å; W132-W146 AromaticContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CE3 3.64Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.69Å; T142-W146 VanDerWaalsContact CG2-CE2 3.49Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.24Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.4Å; T142-W146 PolarHBondContact O-N 3.44Å; Q143-W146 PolarHBondContact O-N 3.5Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.51Å; W146-A149 PolarHBondContact O-N 3.2Å; W146-R150 PolarHBondContact O-N 3.17Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CB 4.42Å; W146-V151 HydrophobicContact CD2-CG1 4.22Å; W146-V151 HydrophobicContact CD2-CG2 4.49Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.05Å; W146-V151 HydrophobicContact CG-CG1 4.35Å; W146-V151 HydrophobicContact CG-CG2 3.82Å; W146-V151 PolarHBondContact O-N 3.5Å
147E98.6Very high98.4Very high93 Ų9371.9 Ų71.944%0.43537%0.365SS..Hα-helixtrans-63.9-47.8171.7-72.5169.2173.900111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.34Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.5Å; Q143-E147 WeakPolarHBondContact O-CG 3.35Å; Q143-E147 PolarHBondContact O-N 2.85Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.34Å; E147-R150 PolarHBondContact O-N 2.78Å; E147-R150 VanDerWaalsContact O-N 3.11Å
148A98.5Very high98.4Very high86 Ų8669.8 Ų69.871%0.71135%0.345SS*.Hα-helixtrans-61.5-35.5177.100000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.38Å; K145-A148 PolarHBondContact O-N 3.32Å
149A98.3Very high98.4Very high61 Ų6169.6 Ų69.650%0.50434%0.343SS..THydrogen-bonded Turntrans-89.62.217800000114K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.38Å; K145-A149 PolarHBondContact O-N 3.44Å; W146-A149 CarbonylContact O-C 3.51Å; W146-A149 PolarHBondContact O-N 3.2Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.34Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.07Å; A149-V151 PolarHBondContact O-N 2.99Å
150R98.1Very high98.4Very high158 Ų15873.9 Ų73.960%0.59636%0.363SS*.THydrogen-bonded Turntrans52.540.2-179-61171.9172.3-128.17.6113.7W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.17Å; E147-R150 PolarHBondContact O-N 2.78Å; E147-R150 VanDerWaalsContact O-N 3.11Å; R150-A152 PolarHBondContact O-N 2.89Å; R150-E153 HydrophobicContact CB-CG 4.19Å; R150-E153 WeakPolarHBondContact CD-OE1 3.21Å; R150-E153 IonicContact CZ-OE1 3.69Å; R150-E153 IonicContact NE-OE1 3.83Å; R150-E153 IonicContact NH1-OE1 2.87Å; R150-E153 PolarHBondContact NH1-OE1 3.25Å; R150-E153 IonicContact NH1-OE2 3.79Å; R150-E153 WeakPolarHBondContact O-CB 3.47Å; R150-E153 PolarHBondContact O-N 3.43Å; R150-E153 VanDerWaalsContact O-N 3.11Å
151V98.4Very high98.3Very high27 Ų2771.2 Ų71.216%0.16436%0.356CS..Hα-helixtrans-60.4-34.7-177.7176.80000111.7W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CZ2-CB 4.43Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.89Å; W146-V151 HydrophobicContact CD2-CB 4.42Å; W146-V151 HydrophobicContact CD2-CG1 4.22Å; W146-V151 HydrophobicContact CD2-CG2 4.49Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.05Å; W146-V151 HydrophobicContact CG-CG1 4.35Å; W146-V151 HydrophobicContact CG-CG2 3.82Å; W146-V151 PolarHBondContact O-N 3.5Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.07Å; A149-V151 PolarHBondContact O-N 2.99Å; V151-E153 PolarHBondContact O-N 3.5Å; V151-Q154 WeakPolarHBondContact O-CB 3.19Å; V151-Q154 PolarHBondContact O-N 2.9Å; V151-D155 PolarHBondContact O-N 2.95Å; V151-D155 VanDerWaalsContact O-N 3.07Å
152A98.6Very high98.3Very high8 Ų870.6 Ų70.67%0.06636%0.355CS..Hα-helixtrans-59-34.3177.400000113L125 W132 R150 Q154 D155 R156L125-A152 HydrophobicContact CD1-CB 3.91Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; R150-A152 PolarHBondContact O-N 2.89Å; A152-Q154 VanDerWaalsContact C-N 3.31Å; A152-Q154 PolarHBondContact O-N 3.04Å; A152-D155 PolarHBondContact O-N 3.24Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 3.14Å
153E98.2Very high98.3Very high109 Ų10969.9 Ų69.951%0.50935%0.35SS..Hα-helixtrans-65.3-36.6177.4-62.7178.7-162.800111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.19Å; R150-E153 WeakPolarHBondContact CD-OE1 3.21Å; R150-E153 IonicContact CZ-OE1 3.69Å; R150-E153 IonicContact NE-OE1 3.83Å; R150-E153 IonicContact NH1-OE1 2.87Å; R150-E153 PolarHBondContact NH1-OE1 3.25Å; R150-E153 IonicContact NH1-OE2 3.79Å; R150-E153 WeakPolarHBondContact O-CB 3.47Å; R150-E153 PolarHBondContact O-N 3.43Å; R150-E153 VanDerWaalsContact O-N 3.11Å; V151-E153 PolarHBondContact O-N 3.5Å; E153-A157 WeakPolarHBondContact O-CB 3.28Å; E153-A157 PolarHBondContact O-N 3.21Å
154Q97.3Very high98.3Very high131 Ų13168.4 Ų68.461%0.61234%0.344SS*.Hα-helixtrans-71-45.4178-58.6176.133.300111.2V151 A152 R156 A157 Y158V151-Q154 WeakPolarHBondContact O-CB 3.19Å; V151-Q154 PolarHBondContact O-N 2.9Å; A152-Q154 VanDerWaalsContact C-N 3.31Å; A152-Q154 PolarHBondContact O-N 3.04Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.99Å; Q154-A157 PolarHBondContact O-N 3.32Å; Q154-Y158 PolarHBondContact O-N 3.28Å; Q154-Y158 VanDerWaalsContact O-N 3.13Å
155D97.9Very high98.3Very high19 Ų1967 Ų6710%0.10234%0.344CS..Hα-helixtrans-62-43.4175.8-77.3-39.5000111R96 N113 L125 W132 V151 A152 A157 Y158 L159R96-D155 IonicContact NH2-OD1 3.62Å; N113-D155 PolarHBondContact ND2-OD1 3.31Å; N113-D155 VanDerWaalsContact ND2-OD1 3.17Å; N113-D155 PolarHBondContact ND2-OD2 3.17Å; L125-D155 HydrophobicContact CD2-CB 4.05Å; W132-D155 VanDerWaalsContact CH2-OD2 3.29Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.46Å; V151-D155 PolarHBondContact O-N 2.95Å; V151-D155 VanDerWaalsContact O-N 3.07Å; A152-D155 PolarHBondContact O-N 3.24Å; D155-A157 PolarHBondContact O-N 3.44Å; D155-Y158 PolarHBondContact O-N 2.96Å; D155-L159 HydrophobicContact CB-CD1 4.48Å; D155-L159 WeakPolarHBondContact O-CB 3.48Å; D155-L159 WeakPolarHBondContact O-CG 3.38Å; D155-L159 PolarHBondContact O-N 3.25Å
156R98.4Very high98.3Very high108 Ų10864.1 Ų64.141%0.40833%0.33SS..Hα-helixtrans-57.9-46.4175.4-177.8178.2177.51755.3111.8L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.23Å; A152-R156 WeakPolarHBondContact O-CB 3.41Å; A152-R156 PolarHBondContact O-N 3.14Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.99Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.14Å; R156-L159 PolarHBondContact O-N 3.03Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.35Å; R156-E160 IonicContact CZ-OE2 3.86Å; R156-E160 IonicContact NE-OE1 2.84Å; R156-E160 PolarHBondContact NE-OE1 3.33Å; R156-E160 IonicContact NE-OE2 3.1Å; R156-E160 PolarHBondContact NE-OE2 3.41Å; R156-E160 VanDerWaalsContact NE-OE2 3.1Å; R156-E160 IonicContact NH2-OE1 2.77Å; R156-E160 PolarHBondContact NH2-OE1 3.24Å; R156-E160 IonicContact NH2-OE2 3.27Å; R156-E160 WeakPolarHBondContact O-CB 3.22Å; R156-E160 PolarHBondContact O-N 3.32Å
157A98.4Very high98.3Very high64 Ų6461.3 Ų61.353%0.52932%0.319SS..Hα-helixtrans-60-38.917800000112.5E153 Q154 D155 G161E153-A157 WeakPolarHBondContact O-CB 3.28Å; E153-A157 PolarHBondContact O-N 3.21Å; Q154-A157 PolarHBondContact O-N 3.32Å; D155-A157 PolarHBondContact O-N 3.44Å; A157-G161 PolarHBondContact O-N 2.87Å; A157-G161 VanDerWaalsContact O-N 3.16Å
158Y98.1Very high98.2Very high66 Ų6662.7 Ų62.726%0.25932%0.321SS..Iπ-helixtrans-66.4-47.5173166.9-101.2000112Q154 D155 R156 G161 T162 C163Q154-Y158 PolarHBondContact O-N 3.28Å; Q154-Y158 VanDerWaalsContact O-N 3.13Å; D155-Y158 PolarHBondContact O-N 2.96Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.77Å; Y158-T162 HydrophobicContact CD2-CG2 4.09Å; Y158-T162 HydrophobicContact CE2-CG2 4.04Å; Y158-T162 PolarHBondContact O-N 2.87Å; Y158-C163 HydrophobicContact CD1-CB 4.39Å; Y158-C163 HydrophobicContact CE1-CB 3.94Å; Y158-C163 HydrophobicContact CE2-CB 4.36Å; Y158-C163 WeakPolarHBondContact O-CB 3.35Å; Y158-C163 PolarHBondContact O-N 3.01Å
159L98.6Very high98.1Very high2 Ų264.2 Ų64.21%0.0131%0.308CS..Iπ-helixtrans-69.1-39.3-173.8-69.4169.2000112.8G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.41Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; D155-L159 HydrophobicContact CB-CD1 4.48Å; D155-L159 WeakPolarHBondContact O-CB 3.48Å; D155-L159 WeakPolarHBondContact O-CG 3.38Å; D155-L159 PolarHBondContact O-N 3.25Å; R156-L159 PolarHBondContact O-N 3.03Å; L159-V164 WeakPolarHBondContact O-CG2 3.46Å
160E98.3Very high98.1Very high91 Ų9161.4 Ų61.443%0.42528%0.284SS..Iπ-helixtrans-80.5-26.5177.6-69.9179.4162.900113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L129-E160 HydrophobicContact CD1-CG 4.32Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.35Å; R156-E160 IonicContact CZ-OE2 3.86Å; R156-E160 IonicContact NE-OE1 2.84Å; R156-E160 PolarHBondContact NE-OE1 3.33Å; R156-E160 IonicContact NE-OE2 3.1Å; R156-E160 PolarHBondContact NE-OE2 3.41Å; R156-E160 VanDerWaalsContact NE-OE2 3.1Å; R156-E160 IonicContact NH2-OE1 2.77Å; R156-E160 PolarHBondContact NH2-OE1 3.24Å; R156-E160 IonicContact NH2-OE2 3.27Å; R156-E160 WeakPolarHBondContact O-CB 3.22Å; R156-E160 PolarHBondContact O-N 3.32Å
161G98.2Very high98Very high19 Ų1954.4 Ų54.420%0.19626%0.259CS..Iπ-helixtrans-105.6-97.3-178.500000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.87Å; A157-G161 VanDerWaalsContact O-N 3.16Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.77Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 PolarHBondContact O-N 3.27Å; G161-E165 WeakPolarHBondContact O-CG 3.44Å; G161-E165 PolarHBondContact O-N 3.26Å
162T97.9Very high97.9Very high50 Ų5058.9 Ų58.931%0.30728%0.278SS..Iπ-helixtrans-46.9-44.6-171.8-530000113.2Y158 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.09Å; Y158-T162 HydrophobicContact CE2-CG2 4.04Å; Y158-T162 PolarHBondContact O-N 2.87Å; T162-E165 PolarHBondContact O-N 3.4Å; T162-W166 VanDerWaalsContact CG2-CD1 3.48Å; T162-W166 WeakPolarHBondContact O-CB 3.36Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 2.97Å
163C98.4Very high97.7Very high1 Ų160.3 Ų60.31%0.00728%0.284CS..Hα-helixtrans-61-48.8-179.1-171.30000111.9M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.38Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 2.86Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 3.16Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.39Å; Y158-C163 HydrophobicContact CE1-CB 3.94Å; Y158-C163 HydrophobicContact CE2-CB 4.36Å; Y158-C163 WeakPolarHBondContact O-CB 3.35Å; Y158-C163 PolarHBondContact O-N 3.01Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.06Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 2.72Å
164V98.6Very high97.5Very high8 Ų855.2 Ų55.25%0.04826%0.262CS..Hα-helixtrans-66.3-42.1179.9173.70000111V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.26Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.87Å; L159-V164 WeakPolarHBondContact O-CG2 3.46Å; G161-V164 PolarHBondContact O-N 3.27Å; V164-L167 PolarHBondContact O-N 2.91Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 3.26Å
165E98.3Very high97.3Very high129 Ų12954.1 Ų54.160%0.60326%0.255SS*.Hα-helixtrans-60.2-48.5178.6-70.7174.1179.500111.9G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.44Å; G161-E165 PolarHBondContact O-N 3.26Å; T162-E165 PolarHBondContact O-N 3.4Å; E165-R168 PolarHBondContact O-N 3.06Å; E165-R169 PolarHBondContact O-N 3.27Å; E165-R169 VanDerWaalsContact O-N 3.09Å
166W98.1Very high96.8Very high57 Ų5760.8 Ų60.822%0.21629%0.285CS..Hα-helixtrans-69.6-39.5179-82.1101.5000112.7M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.17Å; M4-W166 HydrophobicContact SD-CB 4.49Å; Y58-W166 AromaticContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CH2 3.46Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.46Å; Y58-W166 HydrophobicContact CD2-CZ2 4.07Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.36Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.4Å; Y58-W166 AromaticContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CE2-CZ3 3.85Å; Y58-W166 HydrophobicContact CG-CH2 4.45Å; T162-W166 VanDerWaalsContact CG2-CD1 3.48Å; T162-W166 WeakPolarHBondContact O-CB 3.36Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 2.97Å; W166-R168 VanDerWaalsContact C-N 3.3Å; W166-R168 PolarHBondContact O-N 3.25Å; W166-R169 WeakPolarHBondContact O-CB 3.46Å; W166-R169 PolarHBondContact O-N 2.91Å; W166-R169 VanDerWaalsContact O-N 3.16Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CE3-CD1 4.35Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE2 4.2Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.24Å; W166-Y170 WeakPolarHBondContact O-CD2 3.46Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 3.46Å
167L98.4Very high96.3Very high0 Ų059.6 Ų59.60%029%0.29CS..Hα-helixtrans-58-44.6174.5175.252.5000111H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.38Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 2.72Å; V164-L167 PolarHBondContact O-N 2.91Å; L167-R169 PolarHBondContact O-N 3.11Å; L167-Y170 PolarHBondContact O-N 3.12Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.18Å
168R97.2Very high95.8Very high122 Ų12257.4 Ų57.446%0.4627%0.269SS..Hα-helixtrans-61.2-43175.6-71.5173.6-177.3-176.63.2112.4G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 3.09Å; G106-R168 PolarHBondContact O-NH2 3.4Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 3.26Å; E165-R168 PolarHBondContact O-N 3.06Å; W166-R168 VanDerWaalsContact C-N 3.3Å; W166-R168 PolarHBondContact O-N 3.25Å; R168-L171 PolarHBondContact O-N 3.14Å; R168-E172 PolarHBondContact O-N 3.46Å
169R97.1Very high95.1Very high118 Ų11858.3 Ų58.345%0.44528%0.276SS..Hα-helixtrans-60.5-47176.2179.4176.117393.6-3.7111.4E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.27Å; E54-R169 IonicContact OE1-NE 3.71Å; E54-R169 PolarHBondContact OE1-NE 3.07Å; E54-R169 IonicContact OE1-NH2 3.12Å; E54-R169 PolarHBondContact OE1-NH2 2.98Å; E54-R169 IonicContact OE2-CZ 3.99Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 PolarHBondContact OE2-NE 3.3Å; E54-R169 IonicContact OE2-NH2 3.47Å; E54-R169 PolarHBondContact OE2-NH2 3.27Å; E165-R169 PolarHBondContact O-N 3.27Å; E165-R169 VanDerWaalsContact O-N 3.09Å; W166-R169 WeakPolarHBondContact O-CB 3.46Å; W166-R169 PolarHBondContact O-N 2.91Å; W166-R169 VanDerWaalsContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.11Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.15Å; R169-N173 WeakPolarHBondContact O-CB 3.48Å; R169-N173 PolarHBondContact O-N 3.01Å; R169-N173 PolarHBondContact O-OD1 2.9Å
170Y97.3Very high93.9Very high2 Ų267.2 Ų67.21%0.00831%0.309CS..Hα-helixtrans-65.8-36.9179.2-62.1-31.9000112.8M4 V27 F32 W50 V51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.65Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.16Å; F32-Y170 AromaticContact CE2-CE2 3.58Å; F32-Y170 HydrophobicContact CE2-CE2 3.58Å; F32-Y170 AromaticContact CE2-CZ 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.2Å; F32-Y170 AromaticContact CZ-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CE2 3.71Å; W50-Y170 HydrophobicContact CE3-CD1 4.32Å; W50-Y170 HydrophobicContact CH2-CG 4.11Å; W50-Y170 AromaticContact CZ3-CD1 3.61Å; W50-Y170 HydrophobicContact CZ3-CD1 3.61Å; W50-Y170 HydrophobicContact CZ3-CD2 4.35Å; W50-Y170 HydrophobicContact CZ3-CE1 4.41Å; W50-Y170 AromaticContact CZ3-CG 3.58Å; W50-Y170 HydrophobicContact CZ3-CG 3.58Å; V51-Y170 HydrophobicContact CG2-CE1 4.38Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.44Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.27Å; Y58-Y170 PolarHBondContact OH-OH 3.04Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CE3-CD1 4.35Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE2 4.2Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.24Å; W166-Y170 WeakPolarHBondContact O-CD2 3.46Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 3.46Å; L167-Y170 PolarHBondContact O-N 3.12Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.1Å; Y170-N173 PolarHBondContact O-N 3.03Å; Y170-G174 PolarHBondContact O-N 3.41Å
171L96.8Very high91.8Very high12 Ų1271.2 Ų71.26%0.06336%0.358CS..Hα-helixtrans-64.8-35174.3-72.5168.6000112.8H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.48Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.18Å; R168-L171 PolarHBondContact O-N 3.14Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.08Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.35Å; L171-K175 PolarHBondContact O-N 2.83Å; L171-K175 VanDerWaalsContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; L171-Q179 PolarHBondContact O-NE2 2.96Å; L171-Q179 VanDerWaalsContact O-NE2 3.09Å
172E95.7Very high91.5Very high120 Ų12073.8 Ų73.856%0.56137%0.366SS*.Hα-helixtrans-72.5-47.5174.5-171.659.4-152.800110.9R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.46Å; R169-E172 PolarHBondContact O-N 3.15Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.1Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.36Å
173N94.9Very high91.1Very high38 Ų3875.1 Ų75.120%0.20337%0.369CS..Hα-helixtrans-58.2-42.2177.3-65.7-3.4000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.39Å; Q53-N173 VanDerWaalsContact NE2-CB 3.3Å; Q53-N173 PolarHBondContact NE2-ND2 2.97Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.15Å; Q53-N173 PolarHBondContact NE2-OD1 3.24Å; E54-N173 PolarHBondContact OE1-ND2 3.34Å; R169-N173 WeakPolarHBondContact O-CB 3.48Å; R169-N173 PolarHBondContact O-N 3.01Å; R169-N173 PolarHBondContact O-OD1 2.9Å; Y170-N173 PolarHBondContact O-N 3.03Å
174G94.1Very high90.7Very high3 Ų379.2 Ų79.23%0.03139%0.389CS..THydrogen-bonded Turntrans-98.313.7-175.800000114.3Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.41Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.14Å; G174-E176 PolarHBondContact O-N 3.44Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 3.11Å; G174-T177 PolarHBondContact O-OG1 3.33Å; G174-L178 PolarHBondContact O-N 2.87Å
175K92.3Very high90.2Very high108 Ų10883.4 Ų83.447%0.4741%0.409SS..Hα-helixtrans-49.6-42-170.7-175.7175.8-174.1172.50113.8L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.35Å; L171-K175 PolarHBondContact O-N 2.83Å; L171-K175 VanDerWaalsContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.36Å; K175-T177 PolarHBondContact O-N 3.06Å; K175-Q179 WeakPolarHBondContact O-CB 3.33Å; K175-Q179 PolarHBondContact O-N 3.39Å
176E88.3Confident89.7Confident158 Ų15880.5 Ų80.574%0.73840%0.397SS*.Hα-helixtrans-66.1-17.5179.5-65.2-170171.900114G174 R180G174-E176 PolarHBondContact O-N 3.44Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.93Å; E176-R180 PolarHBondContact O-NH2 3.44Å
177T87.5Confident89.2Confident83 Ų8382.1 Ų82.151%0.50941%0.409SS..Hα-helixtrans-114.2-42.9-177.555.60000112.7G174 K175G174-T177 PolarHBondContact O-N 3.11Å; G174-T177 PolarHBondContact O-OG1 3.33Å; K175-T177 PolarHBondContact O-N 3.06Å
178L87.1Confident88.5Confident18 Ų1887.9 Ų87.99%0.09444%0.439CS..Hα-helixtrans-82.9-21.5-174-62.5172.8000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.32Å; T30-L178 HydrophobicContact CG2-CD2 4.27Å; W50-L178 HydrophobicContact CD2-CD1 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; G174-L178 PolarHBondContact O-N 2.87Å
179Q83.3Confident87.9Confident85 Ų8585.3 Ų85.340%0.39744%0.437SS..THydrogen-bonded Turntrans-113.421.4-177.7-56.7-1792400112.6L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.96Å; L171-Q179 VanDerWaalsContact O-NE2 3.09Å; K175-Q179 WeakPolarHBondContact O-CB 3.33Å; K175-Q179 PolarHBondContact O-N 3.39Å; Q179-A181 PolarHBondContact O-N 2.84Å
180R75.1Confident87.1Confident189 Ų18982.6 Ų82.671%0.71344%0.436SS*.  trans-72.2118.1169.2-70.6-169.2-179.9-178.76.2108.7E176E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.93Å; E176-R180 PolarHBondContact O-NH2 3.44Å
181A52.9Low86.2Confident175 Ų17589.9 Ų89.9100%1.44648%0.475SS*.  trans-69.4017000000111.4Q179Q179-A181 PolarHBondContact O-N 2.84Å

Retrieved 181 of 181 residues in 977.6 ms (Link to these results)

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