A0A077H3X4_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A077H3X4, 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
1S93.4Very high98.1Very high96 Ų9638.2 Ų38.267%0.67121%0.205SC*.  0147.60-54.80000107.8L102S1-L102 WeakPolarHBondContact CA-O 3.4Å; S1-L102 VanDerWaalsContact CB-O 3.3Å; S1-L102 WeakPolarHBondContact CB-O 3.27Å
2H97.6Very high98.1Very high50 Ų5036.5 Ų36.523%0.23120%0.198CC..EExtended strand (participates in β ladder)trans-138.3158.8-178.9-67.5-76.4000110.3D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.48Å; H2-D28 IonicContact CE1-OD2 2.68Å; H2-D28 IonicContact CG-OD2 3.59Å; H2-D28 IonicContact ND1-OD1 3.4Å; H2-D28 IonicContact ND1-OD2 3.42Å; H2-D28 PolarHBondContact ND1-OD2 2.91Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; H2-L102 PolarHBondContact N-O 3.32Å; H2-L102 VanDerWaalsContact N-O 3.13Å; H2-L102 PolarHBondContact O-N 2.79Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å
3S98.4Very high97.9Very high26 Ų2637.7 Ų37.718%0.18220%0.198CC..EExtended strand (participates in β ladder)trans-133.5151.7179.365.90000111.9V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; S3-D28 PolarHBondContact N-OD1 3.43Å; S3-D28 PolarHBondContact O-N 3.35Å; S3-C100 WeakPolarHBondContact CA-O 3.1Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å
4M98.8Very high97.4Very high0 Ų039 Ų390%021%0.21CC..EExtended strand (participates in β ladder)trans-126.4124.4167.2-176.1171.960.100108.1Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.31Å; M4-Y6 HydrophobicContact CG-CE2 4.14Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.48Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.42Å; M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.33Å; M4-C100 PolarHBondContact N-O 2.86Å; M4-C100 PolarHBondContact O-N 2.85Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.5Å; M4-Y170 HydrophobicContact SD-CD2 3.8Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.7Very high97Very high46 Ų4642.3 Ų42.317%0.17426%0.257CS..EExtended strand (participates in β ladder)trans-131135.9-177.6-59.8-62-178.396.17.9110.8F7 G25 Y26 M97 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.91Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.21Å; R5-Y26 PolarHBondContact N-O 2.82Å; R5-Y26 PolarHBondContact O-N 2.89Å; R5-M97 VanDerWaalsContact NH1-CE 3.27Å; R5-M97 PolarHBondContact NH1-SD 2.65Å; R5-D101 IonicContact CZ-OD1 3.17Å; R5-D101 IonicContact NE-OD1 2.96Å; R5-D101 PolarHBondContact NE-OD1 3.14Å; R5-D101 IonicContact NH2-OD1 3.72Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; R5-D101 IonicContact NH2-OD2 3.37Å; R5-D101 PolarHBondContact NH2-OD2 2.85Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.48Å; R5-Y112 PolarHBondContact NH2-OH 2.83Å
6Y98.9Very high96.7Very high10 Ų1053.4 Ų53.44%0.03929%0.293CS..EExtended strand (participates in β ladder)trans-111.9137.7167.3-71.3-91.9000109.6M4 Y8 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.31Å; M4-Y6 HydrophobicContact CG-CE2 4.14Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; Y6-Y8 HydrophobicContact CD1-CE1 4.41Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; Y6-V33 HydrophobicContact CE1-CG2 3.99Å; Y6-F66 HydrophobicContact CE1-CZ 4.41Å; Y6-M97 WeakPolarHBondContact O-CA 3.25Å; Y6-Y98 HydrophobicContact CD2-CE1 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.9Å; Y6-Y98 HydrophobicContact CD2-CE2 3.9Å; Y6-Y98 AromaticContact CD2-CZ 3.77Å; Y6-Y98 HydrophobicContact CG-CE1 4.12Å; Y6-Y98 HydrophobicContact CG-CE2 4.33Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.74Å; Y6-Y98 PolarHBondContact O-N 2.91Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.9Very high96.4Very high82 Ų8253.9 Ų53.936%0.3631%0.313SS..EExtended strand (participates in β ladder)trans-121.5117.9177.3-57.8-95.2000108.9R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.91Å; F7-A23 WeakPolarHBondContact O-CA 3.14Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 3.26Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.2Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 3.97Å
8Y98.8Very high96.3Very high3 Ų356.1 Ų56.11%0.01232%0.32CS..EExtended strand (participates in β ladder)trans-106.1138.7174.8-60.1-8.7000109.1Y6 F21 I22 A23 F66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.41Å; Y8-F21 HydrophobicContact CD1-CZ 4.17Å; Y8-F21 HydrophobicContact CD2-CE2 4.08Å; Y8-F21 AromaticContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CE2-CZ 4.24Å; Y8-F21 HydrophobicContact CG-CE2 4.05Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.38Å; Y8-A23 HydrophobicContact CD1-CB 3.44Å; Y8-A23 VanDerWaalsContact CD1-CB 3.44Å; Y8-A23 HydrophobicContact CE1-CB 3.54Å; Y8-A23 HydrophobicContact CG-CB 4.41Å; Y8-F66 HydrophobicContact CE1-CD1 4.22Å; Y8-F66 AromaticContact CE1-CE1 3.61Å; Y8-F66 HydrophobicContact CE1-CE1 3.61Å; Y8-F66 AromaticContact CZ-CE1 3.74Å; Y8-F66 VanDerWaalsContact OH-CE1 3.3Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.21Å; Y8-Y73 AromaticContact CD2-CE2 3.89Å; Y8-Y73 HydrophobicContact CD2-CE2 3.89Å; Y8-Y73 AromaticContact CD2-CZ 3.87Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.31Å; Y8-Q95 CarbonylContact O-C 3.51Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.33Å; Y8-R96 PolarHBondContact N-O 2.84Å; Y8-R96 PolarHBondContact O-N 3.17Å; Y8-Y98 HydrophobicContact CD1-CE1 4.45Å; Y8-Y98 HydrophobicContact CD2-CE1 4.36Å; Y8-Y98 AromaticContact CE1-CE1 3.83Å; Y8-Y98 HydrophobicContact CE1-CE1 3.83Å; Y8-Y98 AromaticContact CE2-CE1 3.76Å; Y8-Y98 HydrophobicContact CE2-CE1 3.76Å; Y8-Y98 AromaticContact CZ-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CZ 3.94Å; Y8-Y98 PolarHBondContact OH-OH 2.91Å
9T98.8Very high96.3Very high44 Ų4454.2 Ų54.227%0.2731%0.31SS..EExtended strand (participates in β ladder)trans-133.3122.7173.1-59.40000108.6F21 I22 I93 I94 Q95T9-F21 CarbonylContact O-C 3.5Å; T9-F21 WeakPolarHBondContact O-CA 3.18Å; T9-I22 PolarHBondContact N-O 2.92Å; T9-I22 PolarHBondContact O-N 2.82Å; T9-I93 HydrophobicContact CG2-CG2 3.99Å; T9-I94 WeakPolarHBondContact CA-O 3.38Å; T9-Q95 HydrophobicContact CG2-CG 4.22Å
10A98.6Very high96.4Very high2 Ų254.8 Ų54.82%0.01731%0.307CS..EExtended strand (participates in β ladder)trans-116.8125172.400000109.4R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.56Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.38Å; A10-F21 HydrophobicContact CB-CD2 4.23Å; A10-Y73 HydrophobicContact CB-CD1 3.65Å; A10-Y73 HydrophobicContact CB-CG 3.98Å; A10-L77 HydrophobicContact CB-CD1 4.05Å; A10-I93 CarbonylContact O-C 3.56Å; A10-I93 WeakPolarHBondContact O-CA 3.45Å; A10-I94 PolarHBondContact N-O 2.84Å; A10-I94 PolarHBondContact O-N 2.94Å
11M98.4Very high96.5Very high61 Ų6152.3 Ų52.330%0.329%0.293SS..EExtended strand (participates in β ladder)trans-124.2117.3-176.1-179.9169.466.300110.6R13 P19 R20 H92 I93M11-R13 HydrophobicContact CG-CG 4.47Å; M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.43Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; M11-R20 PolarHBondContact N-O 3.11Å; M11-R20 PolarHBondContact O-N 2.94Å; M11-H92 WeakPolarHBondContact CA-O 3.39Å; M11-I93 HydrophobicContact CB-CG1 4.09Å; M11-I93 HydrophobicContact CG-CD1 4.37Å; M11-I93 HydrophobicContact CG-CG1 3.81Å; M11-I93 HydrophobicContact SD-CD1 4.1Å; M11-I93 HydrophobicContact SD-CG1 4.21Å
12S97.6Very high96.8Very high18 Ų1849.6 Ų49.613%0.12627%0.271CS..  trans-71.9146.3172.672.40000110.8S91 H92S12-S91 PolarHBondContact O-OG 3.16Å; S12-H92 PolarHBondContact N-O 2.88Å; S12-H92 PolarHBondContact OG-N 2.95Å; S12-H92 PolarHBondContact OG-O 3.31Å
13R95.4Very high96.8Very high52 Ų5247.2 Ų47.220%0.19626%0.259CS..  trans-14074.4-175.6-57.5170.1-178.5-172.6-13.8110.5M11 G15 R16 R20 D38M11-R13 HydrophobicContact CG-CG 4.47Å; R13-G15 PolarHBondContact O-N 3.41Å; R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.74Å; R13-R20 VanDerWaalsContact NH2-CB 3.33Å; R13-D38 IonicContact CZ-OD2 3.81Å; R13-D38 IonicContact NH1-OD1 3.75Å; R13-D38 IonicContact NH1-OD2 3.95Å; R13-D38 PolarHBondContact NH1-OD2 2.93Å; R13-D38 IonicContact NH2-OD2 2.82Å
14P91.6Very high96.9Very high56 Ų5647 Ų4736%0.36426%0.257SS..THydrogen-bonded Turntrans-49.6130.4-178.4-26.935.3000111.8R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.13Å; P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 VanDerWaalsContact CG-O 3.27Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.24Å
15G91.6Very high96.9Very high89 Ų8947 Ų4792%0.91826%0.257SS*.THydrogen-bonded Turntrans74.72.2-178.100000116.1R13R13-G15 PolarHBondContact O-N 3.41Å
16R92.2Very high96.9Very high220 Ų22048.1 Ų48.183%0.8326%0.262SS*.SBendtrans-125.524.6179.4-56.7-174.5-179179.40.7113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.74Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.13Å
17G91.3Very high96.8Very high61 Ų6147.6 Ų47.663%0.62926%0.26SS*.  trans95.3-158177.900000114
18E94.5Very high96.8Very high93 Ų9345.5 Ų45.544%0.43525%0.252SS..SBendtrans-71.6158.3-178.1-70.2-67.1167.300112.3R20 R74E18-R20 PolarHBondContact O-N 3.32Å; E18-R74 VanDerWaalsContact CD-CZ 3.42Å; E18-R74 VanDerWaalsContact CG-NH2 3.35Å; E18-R74 WeakPolarHBondContact OE2-CD 3.4Å; E18-R74 IonicContact OE2-CZ 3.24Å; E18-R74 IonicContact OE2-NE 3.68Å; E18-R74 PolarHBondContact OE2-NE 2.77Å; E18-R74 IonicContact OE2-NH1 2.97Å; E18-R74 IonicContact OE2-NH2 2.71Å
19P96.6Very high96.6Very high21 Ų2153 Ų5314%0.13629%0.292CS..PPolyproline II helixtrans-57.5136.2173.3-24.134.4000111.8M11 R74 L77M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.43Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.44Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.51Å; P19-L77 HydrophobicContact CG-CD1 3.73Å
20R98.2Very high96.6Very high66 Ų6653.4 Ų53.425%0.24930%0.295CS..EExtended strand (participates in β ladder)trans-80.3135.4170.7-179.3-174.8-168.1164.7-17.4109.7A10 M11 R13 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.56Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.38Å; M11-R20 PolarHBondContact N-O 3.11Å; M11-R20 PolarHBondContact O-N 2.94Å; R13-R20 VanDerWaalsContact NH2-CB 3.33Å; E18-R20 PolarHBondContact O-N 3.32Å; R20-I22 HydrophobicContact CG-CG1 4.16Å; R20-D36 IonicContact CZ-OD1 2.88Å; R20-D36 IonicContact CZ-OD2 2.72Å; R20-D36 IonicContact NE-OD1 4Å; R20-D36 PolarHBondContact NE-OD1 3Å; R20-D36 IonicContact NE-OD2 3.5Å; R20-D36 IonicContact NH2-OD1 3.34Å; R20-D36 PolarHBondContact NH2-OD1 2.92Å; R20-D36 IonicContact NH2-OD2 3.82Å; R20-D36 PolarHBondContact NH2-OD2 2.88Å; R20-S37 WeakPolarHBondContact CA-OG 3.46Å; R20-D38 WeakPolarHBondContact CD-OD2 3.28Å; R20-D38 HydrophobicContact CG-CB 4.31Å; R20-D38 WeakPolarHBondContact CG-OD1 3.05Å; R20-D38 IonicContact CZ-OD2 3.56Å; R20-D38 IonicContact NE-OD2 2.77Å; R20-D38 PolarHBondContact NE-OD2 3.06Å; R20-D38 IonicContact NH1-OD2 3.23Å; R20-D38 PolarHBondContact NH1-OD2 3.21Å
21F98.8Very high96.6Very high2 Ų255.8 Ų55.81%0.00931%0.306CS..EExtended strand (participates in β ladder)trans-113.7127.7172.7180-97000110.2Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.17Å; Y8-F21 HydrophobicContact CD2-CE2 4.08Å; Y8-F21 AromaticContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CE2-CZ 4.24Å; Y8-F21 HydrophobicContact CG-CE2 4.05Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; T9-F21 CarbonylContact O-C 3.5Å; T9-F21 WeakPolarHBondContact O-CA 3.18Å; A10-F21 HydrophobicContact CB-CD2 4.23Å; F21-A23 HydrophobicContact CE1-CB 3.83Å; F21-A23 HydrophobicContact CZ-CB 4.11Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; F21-S37 PolarHBondContact N-OG 3.39Å; F21-S37 PolarHBondContact O-N 3.49Å; F21-S37 PolarHBondContact O-OG 3.07Å; F21-F66 HydrophobicContact CE1-CB 4.24Å; F21-F66 HydrophobicContact CE1-CD1 4.18Å; F21-N69 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 4.16Å; F21-N69 HydrophobicContact CZ-CB 3.7Å; F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.25Å; F21-Y73 HydrophobicContact CD2-CD2 4.23Å; F21-Y73 HydrophobicContact CD2-CG 4.08Å; F21-Y73 HydrophobicContact CE2-CD1 4.42Å; F21-Y73 AromaticContact CE2-CD2 3.7Å; F21-Y73 HydrophobicContact CE2-CD2 3.7Å; F21-Y73 AromaticContact CE2-CE2 3.98Å; F21-Y73 HydrophobicContact CE2-CE2 3.98Å; F21-Y73 AromaticContact CE2-CG 3.93Å; F21-Y73 HydrophobicContact CE2-CG 3.93Å
22I98.8Very high96.6Very high40 Ų4052.9 Ų52.921%0.20529%0.292CS..EExtended strand (participates in β ladder)trans-122.1133.7173.3-60.2170.7000107.5Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.38Å; T9-I22 PolarHBondContact N-O 2.92Å; T9-I22 PolarHBondContact O-N 2.82Å; R20-I22 HydrophobicContact CG-CG1 4.16Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.34Å
23A98.8Very high96.6Very high0 Ų052.1 Ų52.10%029%0.286CS..EExtended strand (participates in β ladder)trans-123.9136.4168.500000109.9F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.14Å; Y8-A23 HydrophobicContact CD1-CB 3.44Å; Y8-A23 VanDerWaalsContact CD1-CB 3.44Å; Y8-A23 HydrophobicContact CE1-CB 3.54Å; Y8-A23 HydrophobicContact CG-CB 4.41Å; F21-A23 HydrophobicContact CE1-CB 3.83Å; F21-A23 HydrophobicContact CZ-CB 4.11Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.19Å; A23-F35 PolarHBondContact O-N 2.58Å; A23-F66 HydrophobicContact CB-CD1 3.59Å; A23-F66 HydrophobicContact CB-CE1 3.46Å; A23-F66 VanDerWaalsContact CB-CE1 3.46Å; A23-F66 HydrophobicContact CB-CG 4.26Å; A23-F66 HydrophobicContact CB-CZ 4.02Å
24V98.9Very high96.8Very high21 Ų2152.8 Ų52.813%0.12729%0.289CS..EExtended strand (participates in β ladder)trans-132.2144.8172.3-63.20000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 3.26Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.15Å; V24-R34 HydrophobicContact CG1-CB 4.45Å; V24-R34 HydrophobicContact CG1-CG 4.17Å
25G98.8Very high97.1Very high0 Ų050.2 Ų50.20%027%0.272CS..EExtended strand (participates in β ladder)trans-120.5140.1177.400000110.7R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.21Å; G25-Q31 WeakPolarHBondContact O-CA 3.39Å; G25-F32 WeakPolarHBondContact O-CD1 3.22Å; G25-F32 PolarHBondContact O-N 3.27Å; G25-V33 PolarHBondContact N-O 3.48Å; G25-V33 VanDerWaalsContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 3.37Å
26Y98.8Very high97.5Very high69 Ų6946.9 Ų46.927%0.27123%0.233SC..EExtended strand (participates in β ladder)trans-125.3140.4178.2-76.1-100000110.6M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.48Å; R5-Y26 PolarHBondContact N-O 2.82Å; R5-Y26 PolarHBondContact O-N 2.89Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; Y26-T30 WeakPolarHBondContact CA-O 3.43Å; Y26-Q31 HydrophobicContact CD1-CB 4.07Å; 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; Y26-F32 VanDerWaalsContact N-CE1 3.35Å
27V98.6Very high97.8Very high0 Ų037.7 Ų37.70%020%0.202CC..EExtended strand (participates in β ladder)trans-111.4119.5157.8175.20000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; V27-D29 PolarHBondContact O-N 3.19Å; V27-T30 PolarHBondContact N-O 3.33Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.8Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.65Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V27-Y170 HydrophobicContact CG2-CD2 3.8Å; V27-Y170 HydrophobicContact CG2-CG 4.33Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CB-CD2 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å
28D97.1Very high98.1Very high38 Ų3838.5 Ų38.520%0.20319%0.192CC..THydrogen-bonded Turntrans48.6-127.2-164.3-55.5-40.2000110.1H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.48Å; H2-D28 IonicContact CE1-OD2 2.68Å; H2-D28 IonicContact CG-OD2 3.59Å; H2-D28 IonicContact ND1-OD1 3.4Å; H2-D28 IonicContact ND1-OD2 3.42Å; H2-D28 PolarHBondContact ND1-OD2 2.91Å; S3-D28 PolarHBondContact N-OD1 3.43Å; S3-D28 PolarHBondContact O-N 3.35Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D96.2Very high98.2Very high159 Ų15935.7 Ų35.785%0.8519%0.185SC*.THydrogen-bonded Turntrans-91.68.9178.4-60.4-52.4000113.3V27V27-D29 PolarHBondContact O-N 3.19Å
30T97.9Very high98.2Very high54 Ų5440.3 Ų40.333%0.33123%0.225SC..EExtended strand (participates in β ladder)trans-101.3113.9-177.2-60.30000111.7Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.43Å; V27-T30 PolarHBondContact N-O 3.33Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.8Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 3.19Å; T30-A48 HydrophobicContact CG2-CB 4.3Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å
31Q98.4Very high98.1Very high52 Ų5241 Ų4124%0.24324%0.24CC..EExtended strand (participates in β ladder)trans-67.4125.9172.4-167.3-177.6-7.300110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.39Å; Y26-Q31 HydrophobicContact CD1-CB 4.07Å; 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 3.25Å; Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; Q31-R47 CarbonylContact O-C 3.46Å
32F98.5Very high98.1Very high0 Ų042.7 Ų42.70%025%0.251CS..EExtended strand (participates in β ladder)trans-117.1-22.6-178.475.4-84.1000114.2M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.42Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; G25-F32 WeakPolarHBondContact O-CD1 3.22Å; G25-F32 PolarHBondContact O-N 3.27Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; T30-F32 PolarHBondContact O-N 3.19Å; F32-R47 PolarHBondContact O-N 2.72Å; F32-A48 HydrophobicContact CB-CB 4.2Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.25Å; F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.29Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.35Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.3Å; F32-Y170 AromaticContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CE2-CE2 3.68Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.3Å; F32-Y170 AromaticContact CZ-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CE2 3.75Å
33V98.6Very high98Very high2 Ų247.9 Ų47.91%0.01227%0.268CS..EExtended strand (participates in β ladder)trans-138.9153.7176-72.70000112.8Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.99Å; V24-V33 WeakPolarHBondContact CA-O 3.15Å; G25-V33 PolarHBondContact N-O 3.48Å; G25-V33 VanDerWaalsContact N-O 3.09Å; G25-V33 PolarHBondContact O-N 3.37Å; Q31-V33 PolarHBondContact NE2-O 3.25Å; V33-T44 HydrophobicContact CB-CG2 4.06Å; V33-T44 HydrophobicContact CG1-CG2 4.07Å; V33-E45 WeakPolarHBondContact CA-O 3.41Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; V33-W59 HydrophobicContact CG1-CH2 4.17Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å
34R98.8Very high98Very high66 Ų6648.2 Ų48.225%0.24927%0.27CS..EExtended strand (participates in β ladder)trans-141.1143.4170.1-177.7176.7174.197.75.3110.8A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.45Å; V24-R34 HydrophobicContact CG1-CG 4.17Å; R34-D36 IonicContact CZ-OD2 3.68Å; R34-D36 IonicContact NE-OD2 2.66Å; R34-D36 IonicContact NH2-OD2 3.67Å; R34-D36 PolarHBondContact NH2-OD2 2.66Å; R34-T44 WeakPolarHBondContact O-CA 3.35Å; R34-E45 PolarHBondContact N-O 3.29Å; R34-E45 PolarHBondContact O-N 3.1Å; R34-R47 HydrophobicContact CB-CG 3.9Å
35F98.8Very high98Very high1 Ų150 Ų500%0.00428%0.277CS..EExtended strand (participates in β ladder)trans-130.9142164176.3-85.1000109.2F21 I22 A23 P42 F66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.34Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.19Å; A23-F35 PolarHBondContact O-N 2.58Å; F35-P42 HydrophobicContact CE2-CB 4Å; F35-P42 HydrophobicContact CZ-CB 3.83Å; F35-F66 HydrophobicContact CB-CB 4.06Å; F35-F66 HydrophobicContact CB-CD2 3.47Å; F35-F66 VanDerWaalsContact CB-CD2 3.47Å; F35-F66 HydrophobicContact CB-CE2 4.04Å; F35-F66 HydrophobicContact CB-CG 3.83Å; F35-F66 HydrophobicContact CD1-CB 3.65Å; F35-F66 HydrophobicContact CD1-CG 4.28Å; F35-F66 HydrophobicContact CD2-CB 3.6Å; F35-F66 AromaticContact CD2-CD2 3.93Å; F35-F66 HydrophobicContact CD2-CD2 3.93Å; F35-F66 HydrophobicContact CD2-CG 4.17Å; F35-F66 HydrophobicContact CE1-CB 3.93Å; F35-F66 HydrophobicContact CE2-CB 3.89Å; F35-F66 HydrophobicContact CG-CB 3.48Å; F35-F66 VanDerWaalsContact CG-CB 3.48Å; F35-F66 AromaticContact CG-CD2 3.79Å; F35-F66 HydrophobicContact CG-CD2 3.79Å; F35-F66 AromaticContact CG-CG 3.84Å; F35-F66 HydrophobicContact CG-CG 3.84Å; F35-F66 HydrophobicContact CZ-CB 4.04Å; F35-K67 HydrophobicContact CE2-CG 4.32Å; F35-K67 HydrophobicContact CZ-CG 4.15Å
36D98.7Very high98Very high19 Ų1952.4 Ų52.410%0.10229%0.293CS..EExtended strand (participates in β ladder)trans-139.6117.9178.6-159.5-32.4000110.1R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.88Å; R20-D36 IonicContact CZ-OD2 2.72Å; R20-D36 IonicContact NE-OD1 4Å; R20-D36 PolarHBondContact NE-OD1 3Å; R20-D36 IonicContact NE-OD2 3.5Å; R20-D36 IonicContact NH2-OD1 3.34Å; R20-D36 PolarHBondContact NH2-OD1 2.92Å; R20-D36 IonicContact NH2-OD2 3.82Å; R20-D36 PolarHBondContact NH2-OD2 2.88Å; R34-D36 IonicContact CZ-OD2 3.68Å; R34-D36 IonicContact NE-OD2 2.66Å; R34-D36 IonicContact NH2-OD2 3.67Å; R34-D36 PolarHBondContact NH2-OD2 2.66Å; D36-D38 PolarHBondContact O-N 2.78Å; D36-D38 PolarHBondContact OD1-N 3.34Å; D36-A39 HydrophobicContact CB-CB 4.45Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 3.23Å
37S98.3Very high97.9Very high27 Ų2755 Ų5519%0.18930%0.302CS..THydrogen-bonded Turntrans-67.6-20.3-17969.20000113.5R20 F21 A39R20-S37 WeakPolarHBondContact CA-OG 3.46Å; F21-S37 PolarHBondContact N-OG 3.39Å; F21-S37 PolarHBondContact O-N 3.49Å; F21-S37 PolarHBondContact O-OG 3.07Å; S37-A39 VanDerWaalsContact C-N 3.33Å
38D97.4Very high97.9Very high78 Ų7855.2 Ų55.242%0.41730%0.304SS..THydrogen-bonded Turntrans-85.9-4.7178.5-77.48.7000112.5R13 R20 D36R13-D38 IonicContact CZ-OD2 3.81Å; R13-D38 IonicContact NH1-OD1 3.75Å; R13-D38 IonicContact NH1-OD2 3.95Å; R13-D38 PolarHBondContact NH1-OD2 2.93Å; R13-D38 IonicContact NH2-OD2 2.82Å; R20-D38 WeakPolarHBondContact CD-OD2 3.28Å; R20-D38 HydrophobicContact CG-CB 4.31Å; R20-D38 WeakPolarHBondContact CG-OD1 3.05Å; R20-D38 IonicContact CZ-OD2 3.56Å; R20-D38 IonicContact NE-OD2 2.77Å; R20-D38 PolarHBondContact NE-OD2 3.06Å; R20-D38 IonicContact NH1-OD2 3.23Å; R20-D38 PolarHBondContact NH1-OD2 3.21Å; D36-D38 PolarHBondContact O-N 2.78Å; D36-D38 PolarHBondContact OD1-N 3.34Å
39A97.3Very high97.8Very high35 Ų3558.4 Ų58.429%0.28933%0.327SS..SBendtrans-62.9148.817700000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.45Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 3.23Å; S37-A39 VanDerWaalsContact C-N 3.33Å; A39-S41 PolarHBondContact O-N 3.2Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.39Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.34Å
40A96.9Very high97.9Very high118 Ų11851.6 Ų51.698%0.97529%0.289SS*.SBendtrans-58.3-31.1178.400000112.8
41S96.7Very high97.8Very high81 Ų8149 Ų4957%0.56627%0.273SS*.SBendtrans-13390.4170.2-174.70000108.7A39 R43A39-S41 PolarHBondContact O-N 3.2Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 2.93Å; S41-R43 VanDerWaalsContact O-N 3.07Å
42P97.3Very high97.7Very high36 Ų3652.6 Ų52.623%0.23429%0.29CS..  trans-63.7110.6-175.7-24.735.7000112F35 A39 K67F35-P42 HydrophobicContact CE2-CB 4Å; F35-P42 HydrophobicContact CZ-CB 3.83Å; A39-P42 WeakPolarHBondContact O-CD 3.39Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.34Å; P42-K67 VanDerWaalsContact O-CE 3.25Å; P42-K67 WeakPolarHBondContact O-CE 3.32Å
43R98.1Very high97.6Very high149 Ų14958.2 Ų58.256%0.56232%0.316SS*.  trans-144.5161.3176.662.8-177.3166.5-178.2-3.3110.8S41 E45 T63S41-R43 PolarHBondContact O-N 2.93Å; S41-R43 VanDerWaalsContact O-N 3.07Å; R43-E45 HydrophobicContact CG-CG 4.24Å; R43-T63 HydrophobicContact CB-CG2 4.18Å
44T98.4Very high97.5Very high7 Ų758.7 Ų58.74%0.04332%0.318CS..  trans-73.2132.4170.2-46.30000108.6V33 R34 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.06Å; V33-T44 HydrophobicContact CG1-CG2 4.07Å; R34-T44 WeakPolarHBondContact O-CA 3.35Å; T44-W59 HydrophobicContact CG2-CE3 4.07Å; T44-W59 HydrophobicContact CG2-CZ3 3.91Å; T44-N62 HydrophobicContact CG2-CB 4.32Å; T44-T63 PolarHBondContact N-OG1 3.38Å; T44-T63 WeakPolarHBondContact OG1-CA 3.23Å; T44-T63 PolarHBondContact OG1-N 3.02Å; T44-T63 VanDerWaalsContact OG1-N 3.11Å; T44-T63 PolarHBondContact OG1-OG1 3.23Å; T44-F66 HydrophobicContact CG2-CD2 4.27Å; T44-F66 HydrophobicContact CG2-CE2 3.72Å; T44-F66 VanDerWaalsContact OG1-CD2 3.25Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.2Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.45Å
45E98.1Very high97.5Very high60 Ų6057 Ų5728%0.2832%0.321SS..EExtended strand (participates in β ladder)trans-119.6138.1-177.4-62.7176.815400110.4V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.41Å; R34-E45 PolarHBondContact N-O 3.29Å; R34-E45 PolarHBondContact O-N 3.1Å; R43-E45 HydrophobicContact CG-CG 4.24Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 3.11Å
46P98.3Very high97.4Very high50 Ų5060.9 Ų60.933%0.32535%0.347SS..EExtended strand (participates in β ladder)trans-65.5145.6171.928.8-34.2000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.61Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.48Å
47R98.3Very high97.4Very high122 Ų12266.8 Ų66.846%0.4637%0.374SS..  trans-129.10.3175.7-60.6-65172.4172.6-2.6113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; Q31-R47 CarbonylContact O-C 3.46Å; F32-R47 PolarHBondContact O-N 2.72Å; R34-R47 HydrophobicContact CB-CG 3.9Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.74Å; E45-R47 PolarHBondContact OE2-NH2 3.11Å
48A97Very high97.4Very high6 Ų666 Ų665%0.0537%0.367CS..SBendtrans-139.2145.5172.900000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.3Å; F32-A48 HydrophobicContact CB-CB 4.2Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 3.31Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 2.91Å
49P96.8Very high97.4Very high104 Ų10464.2 Ų64.268%0.67535%0.354SS*.G310 helixtrans-59.2-38.4-176.2-26.134.8000113.8I51 E52P49-I51 PolarHBondContact O-N 2.92Å; P49-E52 WeakPolarHBondContact O-CB 3.19Å; P49-E52 PolarHBondContact O-N 2.85Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W96.5Very high97.4Very high16 Ų1667.9 Ų67.96%0.06137%0.369CS..G310 helixtrans-69.5-13.8-175.955.1-106.1000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CH2 3.82Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.25Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.25Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 3.31Å; W50-Q53 WeakPolarHBondContact O-CG 3.48Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.4Å
51I97.6Very high97.5Very high0 Ų068 Ų680%034%0.344CS..G310 helixtrans-87.2-19.2174.1-16471.5000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.29Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.35Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; P46-I51 HydrophobicContact CB-CG2 3.61Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 2.91Å; P49-I51 PolarHBondContact O-N 2.92Å; I51-Q53 PolarHBondContact O-N 2.78Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.21Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 3.45Å; I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.31Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4.02Å; I51-W59 HydrophobicContact CG2-CH2 3.98Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; I51-Y170 HydrophobicContact CD1-CD1 3.78Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å
52E96.3Very high97.6Very high127 Ų12764.8 Ų64.859%0.59332%0.321SS*.THydrogen-bonded Turntrans-65.1-20.9-177.2-63.5-178.2-170.900113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P49-E52 WeakPolarHBondContact O-CB 3.19Å; P49-E52 PolarHBondContact O-N 2.85Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 3.03Å
53Q95.6Very high97.6Very high118 Ų11863.8 Ų63.855%0.55131%0.314SS*.THydrogen-bonded Turntrans-72.2-11.7174.571.2-174.242.900114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.48Å; I51-Q53 PolarHBondContact O-N 2.78Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.1Å
54E97.4Very high97.7Very high12 Ų1262.1 Ų62.16%0.05631%0.312CS..SBendtrans-67.4137.8174.1-65.1-61.2162.300110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.21Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 3.45Å; E52-E54 PolarHBondContact O-N 3.03Å; E54-Y58 HydrophobicContact CB-CD1 3.7Å; E54-Y58 HydrophobicContact CB-CD2 4.44Å; E54-Y58 HydrophobicContact CB-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.17Å; E54-Y58 HydrophobicContact CG-CD2 4.36Å; E54-Y58 HydrophobicContact CG-CE1 4.36Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 HydrophobicContact CB-CZ2 4.5Å; E54-W59 PolarHBondContact O-NE1 3.11Å; E54-R169 IonicContact OE1-CZ 2.77Å; E54-R169 IonicContact OE1-NE 3.41Å; E54-R169 PolarHBondContact OE1-NE 3.41Å; E54-R169 IonicContact OE1-NH2 3.52Å; E54-R169 PolarHBondContact OE1-NH2 3.31Å; E54-R169 IonicContact OE2-CZ 2.62Å; E54-R169 IonicContact OE2-NE 3.73Å; E54-R169 PolarHBondContact OE2-NE 3.45Å; E54-R169 IonicContact OE2-NH2 3.61Å; E54-R169 PolarHBondContact OE2-NH2 2.87Å; E54-N173 PolarHBondContact OE1-ND2 3.22Å; E54-N173 VanDerWaalsContact OE1-ND2 3.11Å
55G97.1Very high97.6Very high30 Ų3065.1 Ų65.131%0.30933%0.327SS..  trans-69.6167.2-175.800000114.3E57 Y58G55-E57 PolarHBondContact O-N 3.22Å; G55-Y58 WeakPolarHBondContact O-CB 3.35Å; G55-Y58 PolarHBondContact O-N 3.04Å
56P97.5Very high97.7Very high83 Ų8362.4 Ų62.454%0.53932%0.315SS..Hα-helixtrans-56.7-34.1-178.823-32.3000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.97Å; P56-W59 PolarHBondContact O-N 3.5Å; P56-W59 VanDerWaalsContact O-N 3.11Å; P56-D60 PolarHBondContact O-N 3.18Å
57E98Very high97.7Very high143 Ų14364.4 Ų64.467%0.66832%0.318SS*.Hα-helixtrans-62.4-34.2179.1-6077.8-170.900112.2G55 R61G55-E57 PolarHBondContact O-N 3.22Å; E57-R61 WeakPolarHBondContact O-CB 3.31Å; E57-R61 PolarHBondContact O-N 3.14Å
58Y97.8Very high97.7Very high12 Ų1262.2 Ų62.25%0.04732%0.319CS..Hα-helixtrans-64.1-48174.3171.8-89.5000110.7I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CD1 3.7Å; E54-Y58 HydrophobicContact CB-CD2 4.44Å; E54-Y58 HydrophobicContact CB-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.17Å; E54-Y58 HydrophobicContact CG-CD2 4.36Å; E54-Y58 HydrophobicContact CG-CE1 4.36Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.35Å; G55-Y58 PolarHBondContact O-N 3.04Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.97Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.43Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.38Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.1Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.29Å; Y58-N62 WeakPolarHBondContact O-CB 3.23Å; Y58-N62 PolarHBondContact O-N 2.81Å; Y58-N62 PolarHBondContact O-ND2 2.81Å; Y58-W166 AromaticContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CZ2 4.23Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.22Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CZ2 4.43Å; Y58-W166 AromaticContact CE2-CZ3 3.7Å; Y58-W166 HydrophobicContact CE2-CZ3 3.7Å; Y58-Y170 HydrophobicContact CE2-CE1 4.49Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 2.9Å
59W98.4Very high97.7Very high39 Ų3963.2 Ų63.215%0.14832%0.323CS..Hα-helixtrans-67.2-41.7-177.2-64.1111.5000112.2V33 T44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.17Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å; T44-W59 HydrophobicContact CG2-CE3 4.07Å; T44-W59 HydrophobicContact CG2-CZ3 3.91Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.48Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4.02Å; I51-W59 HydrophobicContact CG2-CH2 3.98Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; E54-W59 HydrophobicContact CB-CZ2 4.5Å; E54-W59 PolarHBondContact O-NE1 3.11Å; P56-W59 PolarHBondContact O-N 3.5Å; P56-W59 VanDerWaalsContact O-N 3.11Å; W59-T63 WeakPolarHBondContact O-CB 3.29Å; W59-T63 PolarHBondContact O-N 3.09Å; W59-T63 PolarHBondContact O-OG1 2.75Å
60D98.4Very high97.8Very high113 Ų11359 Ų5960%0.60430%0.295SS*.Hα-helixtrans-65.1-46.4177.3-74.4-18000111.1P56 T63 Q64P56-D60 PolarHBondContact O-N 3.18Å; D60-T63 PolarHBondContact O-N 2.77Å; D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 3.03Å
61R98.1Very high97.9Very high120 Ų12062.3 Ų62.345%0.45331%0.312SS..Hα-helixtrans-60.2-49.8177.5-173.4-175.373.3-178.51.3111.7E57 T63 Q64 I65 W166E57-R61 WeakPolarHBondContact O-CB 3.31Å; E57-R61 PolarHBondContact O-N 3.14Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.97Å; R61-Q64 PolarHBondContact O-N 2.82Å; R61-I65 HydrophobicContact CG-CD1 4.07Å; R61-I65 VanDerWaalsContact O-CG1 3.32Å; R61-I65 WeakPolarHBondContact O-CG1 3.07Å; R61-I65 PolarHBondContact O-N 3.16Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.27Å
62N98.1Very high97.9Very high14 Ų1465.4 Ų65.48%0.07533%0.33CS..Hα-helixtrans-65.3-39-179.7-78.1-73.3000111.7T44 Y58 Q64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.32Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.43Å; Y58-N62 WeakPolarHBondContact CE1-ND2 3.38Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.1Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.29Å; Y58-N62 WeakPolarHBondContact O-CB 3.23Å; Y58-N62 PolarHBondContact O-N 2.81Å; Y58-N62 PolarHBondContact O-ND2 2.81Å; N62-Q64 VanDerWaalsContact C-N 3.33Å; N62-Q64 PolarHBondContact O-N 3.02Å; N62-I65 PolarHBondContact O-N 3.24Å; N62-F66 HydrophobicContact CB-CE2 4.34Å; N62-F66 WeakPolarHBondContact O-CD2 3.02Å; N62-F66 PolarHBondContact O-N 2.98Å
63T98.6Very high98Very high14 Ų1459.6 Ų59.69%0.08630%0.303CS..Hα-helixtrans-59.8-44.8174.5-65.10000111.3R43 T44 W59 D60 R61 F66 K67R43-T63 HydrophobicContact CB-CG2 4.18Å; T44-T63 PolarHBondContact N-OG1 3.38Å; T44-T63 WeakPolarHBondContact OG1-CA 3.23Å; T44-T63 PolarHBondContact OG1-N 3.02Å; T44-T63 VanDerWaalsContact OG1-N 3.11Å; T44-T63 PolarHBondContact OG1-OG1 3.23Å; W59-T63 WeakPolarHBondContact O-CB 3.29Å; W59-T63 PolarHBondContact O-N 3.09Å; W59-T63 PolarHBondContact O-OG1 2.75Å; D60-T63 PolarHBondContact O-N 2.77Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.97Å; T63-F66 PolarHBondContact O-N 3.37Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.06Å; T63-K67 PolarHBondContact O-N 2.82Å
64Q98.6Very high98.1Very high114 Ų11456.4 Ų56.453%0.53329%0.286SS..Hα-helixtrans-65.4-40.4177.7-170.658.525.100111.8D60 R61 N62 F66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.43Å; D60-Q64 PolarHBondContact O-N 3.03Å; R61-Q64 PolarHBondContact O-N 2.82Å; N62-Q64 VanDerWaalsContact C-N 3.33Å; N62-Q64 PolarHBondContact O-N 3.02Å; Q64-F66 PolarHBondContact O-N 3.37Å; Q64-K67 PolarHBondContact O-N 2.84Å; Q64-T68 PolarHBondContact O-N 3.38Å; Q64-T68 PolarHBondContact O-OG1 2.81Å
65I98.1Very high98.1Very high70 Ų7061.4 Ų61.436%0.35931%0.309SS..Hα-helixtrans-58.3-46.4174.7-71.4166.1000111R61 N62 T68 N69R61-I65 HydrophobicContact CG-CD1 4.07Å; R61-I65 VanDerWaalsContact O-CG1 3.32Å; R61-I65 WeakPolarHBondContact O-CG1 3.07Å; R61-I65 PolarHBondContact O-N 3.16Å; N62-I65 PolarHBondContact O-N 3.24Å; I65-T68 PolarHBondContact O-N 2.68Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.43Å; I65-N69 PolarHBondContact O-N 3.4Å; I65-N69 PolarHBondContact O-ND2 3.14Å
66F98.5Very high98.1Very high4 Ų461.9 Ų61.92%0.01831%0.308CS..Hα-helixtrans-70.6-32.5179.4-64.5-47.2000113.2Y6 Y8 F21 A23 F35 T44 N62 T63 Q64 N69 T70Y6-F66 HydrophobicContact CE1-CZ 4.41Å; Y8-F66 HydrophobicContact CE1-CD1 4.22Å; Y8-F66 AromaticContact CE1-CE1 3.61Å; Y8-F66 HydrophobicContact CE1-CE1 3.61Å; Y8-F66 AromaticContact CZ-CE1 3.74Å; Y8-F66 VanDerWaalsContact OH-CE1 3.3Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.21Å; F21-F66 HydrophobicContact CE1-CB 4.24Å; F21-F66 HydrophobicContact CE1-CD1 4.18Å; A23-F66 HydrophobicContact CB-CD1 3.59Å; A23-F66 HydrophobicContact CB-CE1 3.46Å; A23-F66 VanDerWaalsContact CB-CE1 3.46Å; A23-F66 HydrophobicContact CB-CG 4.26Å; A23-F66 HydrophobicContact CB-CZ 4.02Å; F35-F66 HydrophobicContact CB-CB 4.06Å; F35-F66 HydrophobicContact CB-CD2 3.47Å; F35-F66 VanDerWaalsContact CB-CD2 3.47Å; F35-F66 HydrophobicContact CB-CE2 4.04Å; F35-F66 HydrophobicContact CB-CG 3.83Å; F35-F66 HydrophobicContact CD1-CB 3.65Å; F35-F66 HydrophobicContact CD1-CG 4.28Å; F35-F66 HydrophobicContact CD2-CB 3.6Å; F35-F66 AromaticContact CD2-CD2 3.93Å; F35-F66 HydrophobicContact CD2-CD2 3.93Å; F35-F66 HydrophobicContact CD2-CG 4.17Å; F35-F66 HydrophobicContact CE1-CB 3.93Å; F35-F66 HydrophobicContact CE2-CB 3.89Å; F35-F66 HydrophobicContact CG-CB 3.48Å; F35-F66 VanDerWaalsContact CG-CB 3.48Å; F35-F66 AromaticContact CG-CD2 3.79Å; F35-F66 HydrophobicContact CG-CD2 3.79Å; F35-F66 AromaticContact CG-CG 3.84Å; F35-F66 HydrophobicContact CG-CG 3.84Å; F35-F66 HydrophobicContact CZ-CB 4.04Å; T44-F66 HydrophobicContact CG2-CD2 4.27Å; T44-F66 HydrophobicContact CG2-CE2 3.72Å; T44-F66 VanDerWaalsContact OG1-CD2 3.25Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.2Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.45Å; N62-F66 HydrophobicContact CB-CE2 4.34Å; N62-F66 WeakPolarHBondContact O-CD2 3.02Å; N62-F66 PolarHBondContact O-N 2.98Å; T63-F66 PolarHBondContact O-N 3.37Å; Q64-F66 PolarHBondContact O-N 3.37Å; F66-N69 PolarHBondContact O-N 2.96Å; F66-T70 PolarHBondContact O-N 2.62Å; F66-T70 PolarHBondContact O-OG1 3.15Å
67K98.3Very high98.1Very high92 Ų9258.3 Ų58.340%0.428%0.284SS..Hα-helixtrans-63.4-43.9171.2-76.1178.9177.2178.10111.8F35 P42 T63 Q64 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.32Å; F35-K67 HydrophobicContact CZ-CG 4.15Å; P42-K67 VanDerWaalsContact O-CE 3.25Å; P42-K67 WeakPolarHBondContact O-CE 3.32Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.06Å; T63-K67 PolarHBondContact O-N 2.82Å; Q64-K67 PolarHBondContact O-N 2.84Å; K67-T70 WeakPolarHBondContact O-CB 3.46Å; K67-T70 PolarHBondContact O-N 3.44Å; K67-Q71 PolarHBondContact O-N 2.85Å
68T98.4Very high98.1Very high76 Ų7658.1 Ų58.147%0.46628%0.278SS..Hα-helixtrans-61.9-46.7173.7-60.50000111Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.38Å; Q64-T68 PolarHBondContact O-OG1 2.81Å; I65-T68 PolarHBondContact O-N 2.68Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 3.04Å; T68-Q71 PolarHBondContact O-N 3.11Å; T68-Q71 VanDerWaalsContact O-N 3.07Å; T68-T72 PolarHBondContact O-N 2.04Å; T68-T72 VanDerWaalsContact O-N 3.08Å; T68-T72 PolarHBondContact O-OG1 3.02Å
69N98.1Very high98Very high26 Ų2661.6 Ų61.614%0.13930%0.297CS..Hα-helixtrans-60.3-37176.7-81-74.1000112.2F21 I65 F66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 4.16Å; F21-N69 HydrophobicContact CZ-CB 3.7Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.43Å; I65-N69 PolarHBondContact O-N 3.4Å; I65-N69 PolarHBondContact O-ND2 3.14Å; F66-N69 PolarHBondContact O-N 2.96Å; N69-Q71 PolarHBondContact O-N 3.1Å; N69-T72 PolarHBondContact O-N 3.33Å; N69-T72 VanDerWaalsContact O-N 3.14Å; N69-Y73 HydrophobicContact CB-CD2 4.28Å; N69-Y73 HydrophobicContact CB-CE2 4.4Å; N69-Y73 VanDerWaalsContact O-CD2 3.23Å; N69-Y73 WeakPolarHBondContact O-CD2 3.37Å; N69-Y73 PolarHBondContact O-N 2.99Å
70T98.3Very high98Very high16 Ų1660.2 Ų60.210%0.09829%0.292CS..Hα-helixtrans-54.4-40.3175.6-58.80000111.5F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.25Å; F66-T70 PolarHBondContact O-N 2.62Å; F66-T70 PolarHBondContact O-OG1 3.15Å; K67-T70 WeakPolarHBondContact O-CB 3.46Å; K67-T70 PolarHBondContact O-N 3.44Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 3.04Å; T70-R74 WeakPolarHBondContact O-CB 3.39Å; T70-R74 PolarHBondContact O-N 2.85Å
71Q98Very high97.9Very high86 Ų8658.1 Ų58.140%0.40228%0.276SS..Hα-helixtrans-72.4-45.7176-56.8-51.5-46.800112.2K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.85Å; T68-Q71 PolarHBondContact O-N 3.11Å; T68-Q71 VanDerWaalsContact O-N 3.07Å; N69-Q71 PolarHBondContact O-N 3.1Å; Q71-Y73 VanDerWaalsContact C-N 3.29Å; Q71-Y73 PolarHBondContact O-N 2.94Å; Q71-R74 WeakPolarHBondContact O-CB 3.4Å; Q71-R74 PolarHBondContact O-N 2.86Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.29Å; Q71-E75 PolarHBondContact O-N 2.85Å; Q71-E75 VanDerWaalsContact O-N 3.08Å
72T98Very high97.9Very high64 Ų6454.4 Ų54.439%0.39328%0.275SS..Hα-helixtrans-57.6-41.4177.8-55.40000112.4T68 N69 E75 S76T68-T72 PolarHBondContact O-N 2.04Å; T68-T72 VanDerWaalsContact O-N 3.08Å; T68-T72 PolarHBondContact O-OG1 3.02Å; N69-T72 PolarHBondContact O-N 3.33Å; N69-T72 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 3.48Å; T72-S76 WeakPolarHBondContact O-CB 3.37Å; T72-S76 PolarHBondContact O-N 3.02Å; T72-S76 PolarHBondContact O-OG 2.86Å
73Y98Very high97.9Very high6 Ų656.5 Ų56.52%0.02428%0.282CS..Hα-helixtrans-74.8-30.7179.9-84.2-101.3000112.8Y8 A10 F21 N69 Q71 S76 L77 I94 R96 F115Y8-Y73 AromaticContact CD2-CE2 3.89Å; Y8-Y73 HydrophobicContact CD2-CE2 3.89Å; Y8-Y73 AromaticContact CD2-CZ 3.87Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.31Å; A10-Y73 HydrophobicContact CB-CD1 3.65Å; A10-Y73 HydrophobicContact CB-CG 3.98Å; F21-Y73 HydrophobicContact CD2-CD2 4.23Å; F21-Y73 HydrophobicContact CD2-CG 4.08Å; F21-Y73 HydrophobicContact CE2-CD1 4.42Å; F21-Y73 AromaticContact CE2-CD2 3.7Å; F21-Y73 HydrophobicContact CE2-CD2 3.7Å; F21-Y73 AromaticContact CE2-CE2 3.98Å; F21-Y73 HydrophobicContact CE2-CE2 3.98Å; F21-Y73 AromaticContact CE2-CG 3.93Å; F21-Y73 HydrophobicContact CE2-CG 3.93Å; N69-Y73 HydrophobicContact CB-CD2 4.28Å; N69-Y73 HydrophobicContact CB-CE2 4.4Å; N69-Y73 VanDerWaalsContact O-CD2 3.23Å; N69-Y73 WeakPolarHBondContact O-CD2 3.37Å; N69-Y73 PolarHBondContact O-N 2.99Å; Q71-Y73 VanDerWaalsContact C-N 3.29Å; Q71-Y73 PolarHBondContact O-N 2.94Å; Y73-S76 PolarHBondContact O-N 2.94Å; Y73-L77 WeakPolarHBondContact O-CG 3.24Å; Y73-L77 PolarHBondContact O-N 2.85Å; Y73-I94 HydrophobicContact CD1-CB 4.2Å; Y73-I94 HydrophobicContact CD1-CG2 3.96Å; Y73-I94 HydrophobicContact CE1-CB 4.46Å; Y73-I94 HydrophobicContact CE1-CG2 3.78Å; Y73-R96 HydrophobicContact CE1-CB 4.43Å; Y73-R96 WeakPolarHBondContact OH-CB 3.21Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å; Y73-F115 HydrophobicContact CE1-CE1 4.38Å; Y73-F115 WeakPolarHBondContact OH-CE1 3.21Å
74R97.7Very high97.8Very high50 Ų5059 Ų5919%0.18929%0.291CS..Hα-helixtrans-60-46.5170.2177.3-169.8-61.3-178-11.2111.1E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CD-CZ 3.42Å; E18-R74 VanDerWaalsContact CG-NH2 3.35Å; E18-R74 WeakPolarHBondContact OE2-CD 3.4Å; E18-R74 IonicContact OE2-CZ 3.24Å; E18-R74 IonicContact OE2-NE 3.68Å; E18-R74 PolarHBondContact OE2-NE 2.77Å; E18-R74 IonicContact OE2-NH1 2.97Å; E18-R74 IonicContact OE2-NH2 2.71Å; P19-R74 HydrophobicContact CG-CB 4.44Å; P19-R74 HydrophobicContact CG-CG 4.19Å; T70-R74 WeakPolarHBondContact O-CB 3.39Å; T70-R74 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.4Å; Q71-R74 PolarHBondContact O-N 2.86Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.29Å; R74-L77 PolarHBondContact O-N 2.76Å; R74-R78 PolarHBondContact O-N 2.91Å
75E97.6Very high97.8Very high117 Ų11760.8 Ų60.855%0.54730%0.304SS..Hα-helixtrans-66.1-40.7175.3-68.9178.3-179.100111.8Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.85Å; Q71-E75 VanDerWaalsContact O-N 3.08Å; T72-E75 PolarHBondContact O-N 3.48Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 3.38Å; E75-R78 WeakPolarHBondContact O-CB 3.14Å; E75-R78 PolarHBondContact O-N 2.77Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.41Å; E75-N79 PolarHBondContact O-ND2 3.48Å
76S97.9Very high97.7Very high40 Ų4060.3 Ų60.328%0.2830%0.3SS..Hα-helixtrans-59.9-41.7176.9-58.80000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.37Å; T72-S76 PolarHBondContact O-N 3.02Å; T72-S76 PolarHBondContact O-OG 2.86Å; Y73-S76 PolarHBondContact O-N 2.94Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.44Å; S76-N79 PolarHBondContact O-N 3.04Å; S76-L80 WeakPolarHBondContact O-CG 3.39Å; S76-L80 PolarHBondContact O-N 2.66Å
77L98.1Very high97.6Very high9 Ų963.8 Ų63.85%0.04733%0.325CS..Hα-helixtrans-60-40.7174.8-80.9163.5000112A10 P19 Y73 R74 E75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.05Å; P19-L77 HydrophobicContact CB-CD1 3.51Å; P19-L77 HydrophobicContact CG-CD1 3.73Å; Y73-L77 WeakPolarHBondContact O-CG 3.24Å; Y73-L77 PolarHBondContact O-N 2.85Å; R74-L77 PolarHBondContact O-N 2.76Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 3.38Å; L77-R81 WeakPolarHBondContact O-CB 3.46Å; L77-R81 PolarHBondContact O-N 3.01Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.32Å; L77-I94 HydrophobicContact CD2-CD1 3.9Å; L77-I94 HydrophobicContact CD2-CG1 3.7Å; L77-I94 HydrophobicContact CG-CD1 3.71Å; L77-I94 HydrophobicContact CG-CG1 4.05Å; L77-Y117 HydrophobicContact CD2-CE2 4.35Å
78R96.6Very high97.3Very high139 Ų13966 Ų6653%0.52534%0.337SS..Hα-helixtrans-66-43.1176.3-66.4175.9-174.8166.51.4111.6R74 E75 S76 G82R74-R78 PolarHBondContact O-N 2.91Å; E75-R78 WeakPolarHBondContact O-CB 3.14Å; E75-R78 PolarHBondContact O-N 2.77Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.44Å; R78-G82 PolarHBondContact O-N 3.29Å
79N97.2Very high97Very high85 Ų8566.5 Ų66.546%0.45535%0.349SS..Hα-helixtrans-64.4-48.2179-71.5-25.9000112.1E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.41Å; E75-N79 PolarHBondContact O-ND2 3.48Å; S76-N79 PolarHBondContact O-N 3.04Å; N79-R81 PolarHBondContact O-N 2.79Å; N79-G82 WeakPolarHBondContact O-CA 3.47Å; N79-G82 PolarHBondContact O-N 3.07Å; N79-G82 VanDerWaalsContact O-N 3.1Å; N79-Y83 WeakPolarHBondContact O-CD1 3.19Å; N79-Y83 PolarHBondContact O-N 3.2Å
80L97.8Very high96.7Very high10 Ų1066.2 Ų66.25%0.05235%0.352CS..Hα-helixtrans-63.4-43.1-179.8-68.9179.1000111.7S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CG 3.39Å; S76-L80 PolarHBondContact O-N 2.66Å; L80-G82 PolarHBondContact O-N 3.22Å; L80-Y83 HydrophobicContact CD2-CD2 4.17Å; L80-Y83 PolarHBondContact O-N 2.95Å; L80-Y84 HydrophobicContact CD2-CE2 4.42Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.25Å; L80-Y84 PolarHBondContact O-N 3.11Å; L80-I94 HydrophobicContact CD1-CD1 3.36Å; L80-I94 HydrophobicContact CD1-CG1 3.51Å; L80-I94 HydrophobicContact CG-CD1 4.31Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD1 4.4Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.8Å; L80-Y117 HydrophobicContact CD1-CG 3.76Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; L80-Y122 HydrophobicContact CD2-CD2 4.31Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 VanDerWaalsContact CD2-OH 3.25Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.42Å
81R96.8Very high96.6Very high69 Ų6968.8 Ų68.826%0.2637%0.37SS..Hα-helixtrans-53-41.7173.1-172.6-173.366.9167.611.7111.5L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.46Å; L77-R81 PolarHBondContact O-N 3.01Å; L77-R81 VanDerWaalsContact O-N 3.13Å; N79-R81 PolarHBondContact O-N 2.79Å; R81-N85 PolarHBondContact O-N 3.11Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.5Å; R81-Q86 PolarHBondContact O-N 3.18Å; R81-E88 IonicContact CZ-OE1 3.23Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.24Å; R81-E88 PolarHBondContact NH1-OE1 2.72Å; R81-E88 IonicContact NH2-OE1 2.75Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å
82G97.1Very high96.6Very high42 Ų4265.5 Ų65.543%0.43336%0.355SS..Hα-helixtrans-65.7-44.6174.500000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.29Å; N79-G82 WeakPolarHBondContact O-CA 3.47Å; N79-G82 PolarHBondContact O-N 3.07Å; N79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 3.22Å; G82-Y84 PolarHBondContact O-N 2.9Å; G82-N85 PolarHBondContact O-N 3.3Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.06Å
83Y97.9Very high96.7Very high57 Ų5765 Ų6522%0.22435%0.349CS..Hα-helixtrans-62-34.4179.5-64.7-6.6000112.6N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.19Å; N79-Y83 PolarHBondContact O-N 3.2Å; L80-Y83 HydrophobicContact CD2-CD2 4.17Å; L80-Y83 PolarHBondContact O-N 2.95Å; Y83-I141 HydrophobicContact CD1-CD1 4.25Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CG2 4.24Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.19Å; Y83-K145 PolarHBondContact OH-NZ 2.75Å
84Y97.9Very high96.7Very high68 Ų6865 Ų6527%0.26735%0.35SS..THydrogen-bonded Turntrans-94.24.6178.5-68.6-74.8000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.42Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.25Å; L80-Y84 PolarHBondContact O-N 3.11Å; G82-Y84 PolarHBondContact O-N 2.9Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.44Å; Y84-Y117 HydrophobicContact CD2-CE1 3.44Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.44Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.3Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.97Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.61Å; Y84-D136 PolarHBondContact OH-OD2 3.17Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N97Very high96.7Very high151 Ų15166.6 Ų66.681%0.80736%0.359SS*.THydrogen-bonded Turntrans5139.2-177.4-59.4-54.3000113.5R81 G82R81-N85 PolarHBondContact O-N 3.11Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 3.3Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.06Å
86Q97.2Very high96.8Very high59 Ų5962.7 Ų62.728%0.27634%0.34SS..  trans-86.8152-176.1-71.2167-31.700112.1R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.5Å; R81-Q86 PolarHBondContact O-N 3.18Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Q86-H92 PolarHBondContact NE2-CE1 3.44Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-Y117 PolarHBondContact OE1-OH 3.43Å
87S95.3Very high96.8Very high77 Ų7761.6 Ų61.654%0.53833%0.33SS..  trans-70156.2-179.478.60000113.1A89 G90S87-A89 PolarHBondContact O-N 3.15Å; S87-G90 PolarHBondContact O-N 2.66Å
88E91.5Very high96.9Very high139 Ų13962.1 Ų62.165%0.6533%0.332SS*.THydrogen-bonded Turntrans-70.4-20.7176.7-51.2-146.9118.400114.3P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.46Å; P14-E88 VanDerWaalsContact CG-O 3.27Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; R81-E88 IonicContact CZ-OE1 3.23Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 IonicContact NH1-OE1 3.24Å; R81-E88 PolarHBondContact NH1-OE1 2.72Å; R81-E88 IonicContact NH2-OE1 2.75Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3.5Å
89A92.3Very high97Very high87 Ų8755.5 Ų55.572%0.71931%0.307SS*.THydrogen-bonded Turntrans-78.5-13.1-179.100000113S87S87-A89 PolarHBondContact O-N 3.15Å
90G92.9Very high97Very high20 Ų2051.5 Ų51.521%0.20629%0.285CS..  trans-75.6134.1179.800000113P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.24Å; S87-G90 PolarHBondContact O-N 2.66Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3.5Å; G90-H92 PolarHBondContact O-CD2 3.23Å
91S96.6Very high97.1Very high69 Ų6952.2 Ų52.248%0.48329%0.289SS..  trans-85132.3165-178.70000108.9S12S12-S91 PolarHBondContact O-OG 3.16Å
92H98.2Very high97.2Very high17 Ų1749.1 Ų49.18%0.07928%0.278CS..  trans-133.6151.8-174.1-63.1-72.6000110.6M11 S12 L77 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.39Å; S12-H92 PolarHBondContact N-O 2.88Å; S12-H92 PolarHBondContact OG-N 2.95Å; S12-H92 PolarHBondContact OG-O 3.31Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; Q86-H92 PolarHBondContact NE2-CE1 3.44Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; G90-H92 PolarHBondContact O-CD2 3.23Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 PolarHBondContact ND1-OH 2.89Å; H92-D118 WeakPolarHBondContact CA-OD1 3.28Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.03Å; H92-D118 IonicContact CG-OD1 2.87Å; H92-D118 IonicContact CG-OD2 3.04Å; H92-D118 IonicContact ND1-OD1 3.39Å; H92-D118 IonicContact ND1-OD2 3.84Å; H92-D118 PolarHBondContact ND1-OD2 3.38Å
93I98.5Very high97.1Very high54 Ų5447.6 Ų47.628%0.27726%0.262SS..EExtended strand (participates in β ladder)trans-127.1129.8-176.6-63.3171.6000109.7T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.99Å; A10-I93 CarbonylContact O-C 3.56Å; A10-I93 WeakPolarHBondContact O-CA 3.45Å; M11-I93 HydrophobicContact CB-CG1 4.09Å; M11-I93 HydrophobicContact CG-CD1 4.37Å; M11-I93 HydrophobicContact CG-CG1 3.81Å; M11-I93 HydrophobicContact SD-CD1 4.1Å; M11-I93 HydrophobicContact SD-CG1 4.21Å; I93-Q95 HydrophobicContact CG2-CG 3.82Å; I93-Y117 WeakPolarHBondContact O-CA 3.47Å; I93-Y117 VanDerWaalsContact O-CD2 3.23Å; I93-Y117 WeakPolarHBondContact O-CD2 3.18Å; I93-D118 PolarHBondContact N-OD1 2.87Å; I93-D118 PolarHBondContact O-N 2.86Å
94I98.6Very high97Very high6 Ų650.8 Ų50.83%0.03129%0.289CS..EExtended strand (participates in β ladder)trans-106.8133.3163.2-59173.1000108.1T9 A10 Y73 L77 L80 F115 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.38Å; A10-I94 PolarHBondContact N-O 2.84Å; A10-I94 PolarHBondContact O-N 2.94Å; Y73-I94 HydrophobicContact CD1-CB 4.2Å; Y73-I94 HydrophobicContact CD1-CG2 3.96Å; Y73-I94 HydrophobicContact CE1-CB 4.46Å; Y73-I94 HydrophobicContact CE1-CG2 3.78Å; L77-I94 HydrophobicContact CB-CD1 4.32Å; L77-I94 HydrophobicContact CD2-CD1 3.9Å; L77-I94 HydrophobicContact CD2-CG1 3.7Å; L77-I94 HydrophobicContact CG-CD1 3.71Å; L77-I94 HydrophobicContact CG-CG1 4.05Å; L80-I94 HydrophobicContact CD1-CD1 3.36Å; L80-I94 HydrophobicContact CD1-CG1 3.51Å; L80-I94 HydrophobicContact CG-CD1 4.31Å; I94-F115 HydrophobicContact CG2-CD1 4.29Å; I94-A116 WeakPolarHBondContact CA-O 3.34Å; I94-Y117 HydrophobicContact CG1-CD2 3.72Å; I94-Y117 HydrophobicContact CG1-CE2 4.05Å
95Q98.8Very high96.8Very high83 Ų8352.8 Ų52.839%0.38831%0.305SS..EExtended strand (participates in β ladder)trans-120146.3170.7-64.2172.5-78.500110.2Y8 T9 I93 F115 A116Y8-Q95 CarbonylContact O-C 3.51Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.33Å; T9-Q95 HydrophobicContact CG2-CG 4.22Å; I93-Q95 HydrophobicContact CG2-CG 3.82Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 VanDerWaalsContact O-CA 3.24Å; Q95-F115 WeakPolarHBondContact O-CA 3.1Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 3.05Å; Q95-A116 PolarHBondContact O-N 2.85Å
96R98.7Very high96.5Very high36 Ų3646.5 Ų46.514%0.13628%0.276CS..EExtended strand (participates in β ladder)trans-131135.7169.4-179.3-170.4-179.6-168.73.9109.3F7 Y8 Y73 Y98 N113 Q114 F115F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.2Å; Y8-R96 PolarHBondContact N-O 2.84Å; Y8-R96 PolarHBondContact O-N 3.17Å; Y73-R96 HydrophobicContact CE1-CB 4.43Å; Y73-R96 WeakPolarHBondContact OH-CB 3.21Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; R96-N113 VanDerWaalsContact CZ-OD1 3.25Å; R96-N113 PolarHBondContact NE-OD1 2.86Å; R96-N113 PolarHBondContact NH2-OD1 2.9Å; R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 2.98Å; R96-F115 HydrophobicContact CB-CD1 3.88Å; R96-F115 HydrophobicContact CB-CE1 3.78Å; R96-F115 HydrophobicContact CB-CG 4.43Å; R96-F115 HydrophobicContact CB-CZ 4.22Å; R96-F115 HydrophobicContact CG-CD1 4.14Å; R96-F115 HydrophobicContact CG-CD2 4.31Å; R96-F115 HydrophobicContact CG-CE1 3.78Å; R96-F115 HydrophobicContact CG-CE2 3.92Å; R96-F115 HydrophobicContact CG-CG 4.41Å; R96-F115 HydrophobicContact CG-CZ 3.67Å
97M98.8Very high96.5Very high16 Ų1651.9 Ų51.98%0.07929%0.294CS..EExtended strand (participates in β ladder)trans-118.9128.7164.4-174.8-75.6-66.400108.4R5 Y6 F7 Y112 N113 Q114R5-M97 VanDerWaalsContact NH1-CE 3.27Å; R5-M97 PolarHBondContact NH1-SD 2.65Å; Y6-M97 WeakPolarHBondContact O-CA 3.25Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 3.97Å; M97-Y112 HydrophobicContact CE-CD1 3.98Å; M97-Y112 HydrophobicContact CE-CG 4.06Å; M97-N113 WeakPolarHBondContact O-CA 3.5Å; M97-Q114 HydrophobicContact CB-CG 3.99Å; M97-Q114 HydrophobicContact CE-CG 3.87Å; M97-Q114 VanDerWaalsContact CE-NE2 3.31Å; M97-Q114 PolarHBondContact N-O 2.78Å; M97-Q114 PolarHBondContact O-N 2.89Å
98Y98.8Very high96.6Very high21 Ų2150.7 Ų50.78%0.08228%0.281CS..EExtended strand (participates in β ladder)trans-146.1157.717375.5-82.2000110.8Y6 Y8 R96 Y112 Y158Y6-Y98 HydrophobicContact CD2-CE1 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.9Å; Y6-Y98 HydrophobicContact CD2-CE2 3.9Å; Y6-Y98 AromaticContact CD2-CZ 3.77Å; Y6-Y98 HydrophobicContact CG-CE1 4.12Å; Y6-Y98 HydrophobicContact CG-CE2 4.33Å; Y6-Y98 AromaticContact CG-CZ 3.74Å; Y6-Y98 PolarHBondContact N-O 2.74Å; Y6-Y98 PolarHBondContact O-N 2.91Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; Y8-Y98 HydrophobicContact CD1-CE1 4.45Å; Y8-Y98 HydrophobicContact CD2-CE1 4.36Å; Y8-Y98 AromaticContact CE1-CE1 3.83Å; Y8-Y98 HydrophobicContact CE1-CE1 3.83Å; Y8-Y98 AromaticContact CE2-CE1 3.76Å; Y8-Y98 HydrophobicContact CE2-CE1 3.76Å; Y8-Y98 AromaticContact CZ-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CZ 3.94Å; Y8-Y98 PolarHBondContact OH-OH 2.91Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; Y98-Y112 WeakPolarHBondContact CA-O 3.1Å; Y98-Y112 VanDerWaalsContact CB-O 3.26Å; Y98-Y112 WeakPolarHBondContact CB-O 3.33Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.69Å; Y98-Y158 HydrophobicContact CE2-CE1 3.69Å; Y98-Y158 AromaticContact CE2-CZ 3.88Å
99G98.7Very high96.9Very high0 Ų049.9 Ų49.90%028%0.281CS..EExtended strand (participates in β ladder)trans157.4-172.5-175.600000113.3M4 Y112 L159M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.33Å; G99-Y112 PolarHBondContact N-O 3.13Å; G99-Y112 VanDerWaalsContact N-O 3.11Å; G99-Y112 PolarHBondContact O-N 3.22Å; G99-L159 WeakPolarHBondContact O-CD2 3.42Å
100C98.8Very high97.2Very high0 Ų049.8 Ų49.80%026%0.261CS..EExtended strand (participates in β ladder)trans-137.5148.9-176.751.80000111.3S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.1Å; M4-C100 PolarHBondContact N-O 2.86Å; M4-C100 PolarHBondContact O-N 2.85Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.48Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 PolarHBondContact SG-O 3.21Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.88Å
101D98.6Very high97.5Very high26 Ų2649 Ų4914%0.13925%0.254CS..EExtended strand (participates in β ladder)trans-110.3138170.3-58.3-14.5000109H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å; R5-D101 IonicContact CZ-OD1 3.17Å; R5-D101 IonicContact NE-OD1 2.96Å; R5-D101 PolarHBondContact NE-OD1 3.14Å; R5-D101 IonicContact NH2-OD1 3.72Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; R5-D101 IonicContact NH2-OD2 3.37Å; R5-D101 PolarHBondContact NH2-OD2 2.85Å; D101-L109 PolarHBondContact O-N 3.46Å; D101-R110 PolarHBondContact N-O 3.49Å; D101-R110 PolarHBondContact O-N 3.41Å; D101-Y112 HydrophobicContact CB-CE2 4.45Å; D101-Y112 VanDerWaalsContact CG-CE2 3.47Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.27Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.27Å; D101-Y112 PolarHBondContact OD2-OH 3.37Å
102L98.3Very high97.6Very high4 Ų447.7 Ų47.72%0.02124%0.239CC..EExtended strand (participates in β ladder)trans-107.8135.9173.9-55.1-177.1000111S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.4Å; S1-L102 VanDerWaalsContact CB-O 3.3Å; S1-L102 WeakPolarHBondContact CB-O 3.27Å; H2-L102 PolarHBondContact N-O 3.32Å; H2-L102 VanDerWaalsContact N-O 3.13Å; H2-L102 PolarHBondContact O-N 2.79Å; L102-R107 CarbonylContact C-O 3.44Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.26Å; L102-V164 HydrophobicContact CD1-CG1 4.37Å; L102-V164 HydrophobicContact CD2-CB 4.18Å; L102-V164 HydrophobicContact CD2-CG1 3.77Å; L102-V164 HydrophobicContact CD2-CG2 3.87Å; L102-L167 HydrophobicContact CD1-CB 4.25Å; L102-L167 HydrophobicContact CD1-CD2 3.71Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.26Å; L102-R168 HydrophobicContact CD1-CG 4Å
103G97Very high97.6Very high9 Ų947.1 Ų47.19%0.09324%0.236CC..  trans-67.3173.5169.400000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 3.22Å; G103-G106 WeakPolarHBondContact O-CA 3.2Å; G103-G106 PolarHBondContact O-N 3.4Å; G103-R107 PolarHBondContact N-O 2.84Å
104P93.9Very high97.6Very high124 Ų12448.5 Ų48.581%0.80524%0.242SC*.THydrogen-bonded Turntrans-59.4-25175.4-23.334.3000114.1G106P104-G106 PolarHBondContact O-N 3.45Å
105D93.6Very high97.6Very high110 Ų11049.7 Ų49.759%0.58825%0.246SC*.THydrogen-bonded Turntrans-80.31.9174.566-10.5000113.3G103 R107G103-D105 PolarHBondContact O-N 3.22Å; D105-R107 PolarHBondContact O-N 2.9Å; D105-R107 WeakPolarHBondContact OD1-CB 3.38Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 WeakPolarHBondContact OD2-CD 3.48Å; D105-R107 WeakPolarHBondContact OD2-CG 3.36Å
106G92.5Very high97.6Very high20 Ų2046.5 Ų46.521%0.20624%0.235CC..SBendtrans71.87.6-178.500000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.2Å; G103-G106 PolarHBondContact O-N 3.4Å; P104-G106 PolarHBondContact O-N 3.45Å; G106-R168 PolarHBondContact O-NE 2.86Å; G106-R168 VanDerWaalsContact O-NE 3.11Å; G106-R168 PolarHBondContact O-NH2 2.89Å
107R96.3Very high97.6Very high171 Ų17145.4 Ų45.465%0.64523%0.23SC*.SBendtrans-85.5155.5176.7-61-177.471.4103.1-0.8110.7L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.44Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.26Å; G103-R107 PolarHBondContact N-O 2.84Å; D105-R107 PolarHBondContact O-N 2.9Å; D105-R107 WeakPolarHBondContact OD1-CB 3.38Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 WeakPolarHBondContact OD2-CD 3.48Å; D105-R107 WeakPolarHBondContact OD2-CG 3.36Å; R107-L109 PolarHBondContact O-N 3.11Å; R107-L109 VanDerWaalsContact O-N 3.14Å
108L98.1Very high97.6Very high53 Ų5347.7 Ų47.728%0.27724%0.243SC..EExtended strand (participates in β ladder)trans-57.4119.6173.7-177.870.5000109.5C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.23Å; L108-L129 HydrophobicContact CD2-CD1 4.27Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.13Å
109L97.9Very high97.5Very high122 Ų12249.5 Ų49.564%0.63927%0.268SS*.EExtended strand (participates in β ladder)trans-92.1-43.4171.617963.7000110.3D101 R107D101-L109 PolarHBondContact O-N 3.46Å; R107-L109 PolarHBondContact O-N 3.11Å; R107-L109 VanDerWaalsContact O-N 3.14Å
110R97.9Very high97.5Very high84 Ų8457.1 Ų57.132%0.31730%0.301SS..EExtended strand (participates in β ladder)trans-157141.4-178.8-176.6163.7175.8137.98112.5C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; D101-R110 PolarHBondContact N-O 3.49Å; D101-R110 PolarHBondContact O-N 3.41Å; L108-R110 WeakPolarHBondContact CD1-O 3.23Å; R110-Y112 HydrophobicContact CB-CE2 3.97Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.43Å; R110-Y112 HydrophobicContact CG-CD2 4.26Å; R110-Y112 HydrophobicContact CG-CE1 4.07Å; R110-Y112 HydrophobicContact CG-CE2 3.62Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NH1-OE1 3.57Å; R110-E127 PolarHBondContact NH1-OE1 2.93Å; R110-E127 IonicContact NH1-OE2 3.67Å; R110-E127 PolarHBondContact NH1-OE2 3.04Å; R110-E127 IonicContact NH2-OE1 3.82Å; R110-E127 PolarHBondContact NH2-OE1 3.36Å
111G98.5Very high97.5Very high5 Ų563.3 Ų63.35%0.05233%0.334CS..EExtended strand (participates in β ladder)trans-106152.8168.200000111.9
112Y98.7Very high97.5Very high41 Ų4162.6 Ų62.616%0.16133%0.33CS..EExtended strand (participates in β ladder)trans-134.2141.9-179.2-57.6-96.1000110.9R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.48Å; R5-Y112 PolarHBondContact NH2-OH 2.83Å; M97-Y112 HydrophobicContact CE-CD1 3.98Å; M97-Y112 HydrophobicContact CE-CG 4.06Å; Y98-Y112 WeakPolarHBondContact CA-O 3.1Å; Y98-Y112 VanDerWaalsContact CB-O 3.26Å; Y98-Y112 WeakPolarHBondContact CB-O 3.33Å; G99-Y112 PolarHBondContact N-O 3.13Å; G99-Y112 VanDerWaalsContact N-O 3.11Å; G99-Y112 PolarHBondContact O-N 3.22Å; D101-Y112 HydrophobicContact CB-CE2 4.45Å; D101-Y112 VanDerWaalsContact CG-CE2 3.47Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.27Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.27Å; D101-Y112 PolarHBondContact OD2-OH 3.37Å; R110-Y112 HydrophobicContact CB-CE2 3.97Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.43Å; R110-Y112 HydrophobicContact CG-CD2 4.26Å; R110-Y112 HydrophobicContact CG-CE1 4.07Å; R110-Y112 HydrophobicContact CG-CE2 3.62Å
113N98.7Very high97.6Very high4 Ų462.5 Ų62.52%0.02133%0.329CS..EExtended strand (participates in β ladder)trans-157.7103.6163.2-17649.7000109.3R96 M97 L125 L155R96-N113 VanDerWaalsContact CZ-OD1 3.25Å; R96-N113 PolarHBondContact NE-OD1 2.86Å; R96-N113 PolarHBondContact NH2-OD1 2.9Å; M97-N113 WeakPolarHBondContact O-CA 3.5Å; N113-L125 HydrophobicContact CB-CB 3.95Å; N113-L125 HydrophobicContact CB-CD2 4.16Å; N113-L125 WeakPolarHBondContact O-CB 3.45Å; N113-L125 PolarHBondContact O-N 3.28Å; N113-L155 HydrophobicContact CB-CD1 4.38Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.47Å
114Q98.7Very high97.7Very high84 Ų8463.6 Ų63.639%0.39334%0.338SS..EExtended strand (participates in β ladder)trans-132.3145.5-176.969.1-166.130.100111.2R96 M97 A124R96-Q114 CarbonylContact C-O 3.59Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 2.98Å; M97-Q114 HydrophobicContact CB-CG 3.99Å; M97-Q114 HydrophobicContact CE-CG 3.87Å; M97-Q114 VanDerWaalsContact CE-NE2 3.31Å; M97-Q114 PolarHBondContact N-O 2.78Å; M97-Q114 PolarHBondContact O-N 2.89Å; Q114-A124 HydrophobicContact CB-CB 3.95Å
115F98.8Very high97.9Very high30 Ų3058.3 Ų58.313%0.13230%0.302CS..EExtended strand (participates in β ladder)trans-121.3143.6179.1-69.4-103.7000110.4Y73 I94 Q95 R96 Y122 I123 W146Y73-F115 HydrophobicContact CE1-CE1 4.38Å; Y73-F115 WeakPolarHBondContact OH-CE1 3.21Å; I94-F115 HydrophobicContact CG2-CD1 4.29Å; Q95-F115 CarbonylContact O-C 3.59Å; Q95-F115 VanDerWaalsContact O-CA 3.24Å; Q95-F115 WeakPolarHBondContact O-CA 3.1Å; R96-F115 HydrophobicContact CB-CD1 3.88Å; R96-F115 HydrophobicContact CB-CE1 3.78Å; R96-F115 HydrophobicContact CB-CG 4.43Å; R96-F115 HydrophobicContact CB-CZ 4.22Å; R96-F115 HydrophobicContact CG-CD1 4.14Å; R96-F115 HydrophobicContact CG-CD2 4.31Å; R96-F115 HydrophobicContact CG-CE1 3.78Å; R96-F115 HydrophobicContact CG-CE2 3.92Å; R96-F115 HydrophobicContact CG-CG 4.41Å; R96-F115 HydrophobicContact CG-CZ 3.67Å; F115-Y122 HydrophobicContact CB-CD1 4.34Å; F115-Y122 WeakPolarHBondContact O-CB 3.3Å; F115-Y122 PolarHBondContact O-N 2.92Å; 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 3.43Å; F115-I123 PolarHBondContact O-N 2.97Å; F115-W146 AromaticContact CD2-CH2 3.84Å; F115-W146 HydrophobicContact CD2-CH2 3.84Å; F115-W146 HydrophobicContact CD2-CZ3 4.29Å; F115-W146 AromaticContact CE2-CH2 3.43Å; F115-W146 HydrophobicContact CE2-CH2 3.43Å; F115-W146 VanDerWaalsContact CE2-CH2 3.43Å; F115-W146 HydrophobicContact CE2-CZ2 4.48Å; F115-W146 HydrophobicContact CE2-CZ3 4.04Å; F115-W146 AromaticContact CZ-CH2 3.82Å; F115-W146 HydrophobicContact CZ-CH2 3.82Å; F115-W146 HydrophobicContact CZ-CZ2 4.48Å
116A98.8Very high98.1Very high17 Ų1755.1 Ų55.114%0.1429%0.285CS..EExtended strand (participates in β ladder)trans-125.1149.1170.500000110.2I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.34Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 3.05Å; Q95-A116 PolarHBondContact O-N 2.85Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.41Å
117Y98.8Very high98.4Very high12 Ų1260.7 Ų60.75%0.04731%0.306CS..EExtended strand (participates in β ladder)trans-128.1126.8174.6-172.6-125.2000109.9L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.35Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD1 4.4Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.8Å; L80-Y117 HydrophobicContact CD1-CG 3.76Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.44Å; Y84-Y117 HydrophobicContact CD2-CE1 3.44Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.44Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.3Å; Q86-Y117 PolarHBondContact OE1-OH 3.43Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 PolarHBondContact ND1-OH 2.89Å; I93-Y117 WeakPolarHBondContact O-CA 3.47Å; I93-Y117 VanDerWaalsContact O-CD2 3.23Å; I93-Y117 WeakPolarHBondContact O-CD2 3.18Å; I94-Y117 HydrophobicContact CG1-CD2 3.72Å; I94-Y117 HydrophobicContact CG1-CE2 4.05Å; Y117-G119 PolarHBondContact O-N 2.96Å; Y117-G119 VanDerWaalsContact O-N 3.15Å; Y117-K120 PolarHBondContact N-O 3.34Å; Y117-K120 PolarHBondContact O-N 3.45Å
118D98.3Very high98.5Very high65 Ų6556.4 Ų56.435%0.34830%0.296SS..THydrogen-bonded Turntrans49.239.9-175.6-64.8-20.8000113.3H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.28Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.03Å; H92-D118 IonicContact CG-OD1 2.87Å; H92-D118 IonicContact CG-OD2 3.04Å; H92-D118 IonicContact ND1-OD1 3.39Å; H92-D118 IonicContact ND1-OD2 3.84Å; H92-D118 PolarHBondContact ND1-OD2 3.38Å; I93-D118 PolarHBondContact N-OD1 2.87Å; I93-D118 PolarHBondContact O-N 2.86Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.84Å
119G97.6Very high98.5Very high59 Ų5954.4 Ų54.461%0.60829%0.285SS*.THydrogen-bonded Turntrans795.1177.200000115.4Y117Y117-G119 PolarHBondContact O-N 2.96Å; Y117-G119 VanDerWaalsContact O-N 3.15Å
120K98.6Very high98.5Very high160 Ų16052 Ų5270%0.69628%0.278SS*.EExtended strand (participates in β ladder)trans-111.9149176.1-62.8-178.6-178.7178.90111A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.46Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.41Å; Y117-K120 PolarHBondContact N-O 3.34Å; Y117-K120 PolarHBondContact O-N 3.45Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 2.84Å; K120-Y122 PolarHBondContact O-N 3.37Å
121D98.8Very high98.5Very high130 Ų13049.8 Ų49.870%0.69528%0.276SS*.EExtended strand (participates in β ladder)trans-55.2137.4174-69.1-14.9000110.6A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å
122Y98.8Very high98.6Very high10 Ų1050 Ų504%0.03928%0.276CS..EExtended strand (participates in β ladder)trans-115.3-65.1178.4-178.9-109.6000110.5L80 Y84 F115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.31Å; L80-Y122 HydrophobicContact CD2-CE1 3.82Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 VanDerWaalsContact CD2-OH 3.25Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.42Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; F115-Y122 HydrophobicContact CB-CD1 4.34Å; F115-Y122 WeakPolarHBondContact O-CB 3.3Å; F115-Y122 PolarHBondContact O-N 2.92Å; K120-Y122 PolarHBondContact O-N 3.37Å; Y122-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 PolarHBondContact O-N 3.03Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.35Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.4Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.47Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.24Å
123I98.9Very high98.6Very high3 Ų351.9 Ų51.92%0.01529%0.291CS..EExtended strand (participates in β ladder)trans-150.2140.7178.1-163.7173.2000110.6F115 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 3.43Å; F115-I123 PolarHBondContact O-N 2.97Å; I123-W132 HydrophobicContact CD1-CB 4.18Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 WeakPolarHBondContact CA-O 3.5Å; I123-T133 WeakPolarHBondContact CG1-O 3.36Å; I123-T142 HydrophobicContact CD1-CG2 4.19Å; I123-Q143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.19Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.11Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å
124A98.9Very high98.6Very high32 Ų3252.7 Ų52.726%0.26430%0.299SS..EExtended strand (participates in β ladder)trans-131.8140.2178.900000111.9Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.95Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; A124-T133 PolarHBondContact N-O 3Å; A124-T133 PolarHBondContact O-N 2.79Å
125L98.9Very high98.6Very high12 Ų1251.5 Ų51.56%0.06330%0.303CS..EExtended strand (participates in β ladder)trans-72.3129.2168.2-176.369.1000108.7N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.95Å; N113-L125 HydrophobicContact CB-CD2 4.16Å; N113-L125 WeakPolarHBondContact O-CB 3.45Å; N113-L125 PolarHBondContact O-N 3.28Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.35Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.21Å; L125-W132 HydrophobicContact CB-CZ3 3.72Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.31Å; L125-W132 HydrophobicContact CD1-CH2 4.1Å; L125-W132 HydrophobicContact CD1-CZ2 3.98Å; L125-W132 HydrophobicContact CD1-CZ3 4.24Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-L155 HydrophobicContact CD2-CB 4.24Å; L125-L155 HydrophobicContact CD2-CD1 4.45Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å
126N98.8Very high98.5Very high44 Ų4452.6 Ų52.624%0.23531%0.31CS..  trans-74.5165.7179.5-66.4-25.2000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.48Å; N126-D128 VanDerWaalsContact O-N 3.16Å; N126-L129 PolarHBondContact O-N 3.27Å; N126-S131 WeakPolarHBondContact CB-O 3.32Å; N126-S131 WeakPolarHBondContact CB-OG 3.17Å; N126-S131 PolarHBondContact N-O 3.49Å; N126-S131 PolarHBondContact ND2-OG 3.31Å; N126-W132 PolarHBondContact ND2-N 3.42Å; N126-T133 PolarHBondContact ND2-OG1 3.14Å; N126-T133 WeakPolarHBondContact OD1-CB 3.17Å; N126-T133 PolarHBondContact OD1-N 2.91Å; N126-T133 PolarHBondContact OD1-OG1 3.3Å
127E98Very high98.5Very high137 Ų13757 Ų5764%0.6434%0.336SS*.THydrogen-bonded Turntrans-61-25.2-177.5-65.8-178.5-156.700113.8R110 L129R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NH1-OE1 3.57Å; R110-E127 PolarHBondContact NH1-OE1 2.93Å; R110-E127 IonicContact NH1-OE2 3.67Å; R110-E127 PolarHBondContact NH1-OE2 3.04Å; R110-E127 IonicContact NH2-OE1 3.82Å; R110-E127 PolarHBondContact NH2-OE1 3.36Å; E127-L129 PolarHBondContact O-N 2.97Å
128D98.1Very high98.5Very high81 Ų8156.8 Ų56.843%0.43334%0.336SS..THydrogen-bonded Turntrans-69.8-6.9174.967.119.9000113.6N126 S130 S131N126-D128 PolarHBondContact O-N 3.48Å; N126-D128 VanDerWaalsContact O-N 3.16Å; D128-S130 PolarHBondContact O-N 2.86Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 WeakPolarHBondContact OD1-CA 3.36Å; D128-S130 PolarHBondContact OD1-N 3.37Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.81Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 2.6Å; D128-S131 PolarHBondContact OD1-OG 3.17Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 2.84Å
129L98.4Very high98.5Very high10 Ų1053.7 Ų53.75%0.05232%0.319CS..SBendtrans53.228.4-176.8-52.3-176.8000114L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.27Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.35Å; N126-L129 PolarHBondContact O-N 3.27Å; E127-L129 PolarHBondContact O-N 2.97Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.25Å; L129-L159 HydrophobicContact CD1-CB 4.41Å; L129-L159 HydrophobicContact CD2-CD1 3.91Å; L129-E160 HydrophobicContact CD1-CG 4.29Å
130S98.1Very high98.5Very high71 Ų7154.5 Ų54.550%0.49731%0.307SS..SBendtrans-139.8-24.8-174.863.50000113.7D128D128-S130 PolarHBondContact O-N 2.86Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 WeakPolarHBondContact OD1-CA 3.36Å; D128-S130 PolarHBondContact OD1-N 3.37Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.81Å
131S98.4Very high98.5Very high38 Ų3849.8 Ų49.827%0.26629%0.289SS..  trans-118.6165.3179.769.40000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.32Å; N126-S131 WeakPolarHBondContact CB-OG 3.17Å; N126-S131 PolarHBondContact N-O 3.49Å; N126-S131 PolarHBondContact ND2-OG 3.31Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 2.6Å; D128-S131 PolarHBondContact OD1-OG 3.17Å; D128-S131 WeakPolarHBondContact OD2-CB 3.38Å; D128-S131 PolarHBondContact OD2-OG 2.84Å
132W98.8Very high98.5Very high11 Ų1144.3 Ų44.34%0.04226%0.261CS..EExtended strand (participates in β ladder)trans-123.9146.8-175.6-60.292.3000111.2I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.18Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.3Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.21Å; L125-W132 HydrophobicContact CB-CZ3 3.72Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.31Å; L125-W132 HydrophobicContact CD1-CH2 4.1Å; L125-W132 HydrophobicContact CD1-CZ2 3.98Å; L125-W132 HydrophobicContact CD1-CZ3 4.24Å; N126-W132 PolarHBondContact ND2-N 3.42Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 3.01Å; W132-W146 HydrophobicContact CD2-CE3 4.02Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CH2-CD2 4.38Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.33Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-V151 HydrophobicContact CH2-CG1 4.47Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.26Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.76Å; W132-L155 HydrophobicContact CZ3-CD1 4.45Å
133T98.8Very high98.5Very high79 Ų7945.7 Ų45.749%0.48527%0.268SS..EExtended strand (participates in β ladder)trans-108.9115.3165.5-64.20000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.5Å; I123-T133 WeakPolarHBondContact CG1-O 3.36Å; A124-T133 PolarHBondContact N-O 3Å; A124-T133 PolarHBondContact O-N 2.79Å; N126-T133 PolarHBondContact ND2-OG1 3.14Å; N126-T133 WeakPolarHBondContact OD1-CB 3.17Å; N126-T133 PolarHBondContact OD1-N 2.91Å; N126-T133 PolarHBondContact OD1-OG1 3.3Å
134A98.8Very high98.5Very high22 Ų2253.1 Ų53.118%0.18230%0.295CS..EExtended strand (participates in β ladder)trans-94132.8174.200000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.4Å
135A98.6Very high98.5Very high59 Ų5956.9 Ų56.949%0.48831%0.306SS..SBendtrans-76.7-30.3-175.700000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 PolarHBondContact O-N 3.03Å
136D98.4Very high98.5Very high53 Ų5359.1 Ų59.128%0.28331%0.313SS..SBendtrans-150.4-176.3-178.665.825.6000112.8Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.97Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.61Å; Y84-D136 PolarHBondContact OH-OD2 3.17Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.88Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 2.82Å; D136-A139 PolarHBondContact O-N 3.04Å; D136-A139 PolarHBondContact OD1-N 2.98Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 3.23Å
137T98.1Very high98.4Very high110 Ų11061.4 Ų61.468%0.67532%0.323SS*.Hα-helixtrans-66.5-28.7-178.951.80000113.5
138A97.9Very high98.5Very high6 Ų659 Ų595%0.0533%0.326CS..Hα-helixtrans-70.4-44.3174.200000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.35Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.88Å; D136-A138 WeakPolarHBondContact OD1-CA 3.46Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 2.82Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.31Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.24Å; A138-I141 PolarHBondContact O-N 3.21Å
139A98.6Very high98.5Very high0 Ų058 Ų580%033%0.329CS..Hα-helixtrans-61.3-32.9174.700000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.4Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.47Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.04Å; D136-A139 PolarHBondContact OD1-N 2.98Å; A139-I141 PolarHBondContact O-N 3.48Å; A139-T142 WeakPolarHBondContact O-CB 3.39Å; A139-T142 PolarHBondContact O-N 2.87Å; A139-T142 VanDerWaalsContact O-N 3.07Å; A139-Q143 PolarHBondContact O-N 3.46Å
140Q98.8Very high98.5Very high76 Ų7665 Ų6536%0.35536%0.355SS..Hα-helixtrans-61.5-27.5173.6-72.9174.47.800113A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 3.23Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.31Å; Q140-Q143 PolarHBondContact O-N 3.28Å; Q140-R144 WeakPolarHBondContact O-CG 3.49Å; Q140-R144 PolarHBondContact O-N 3.2Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.4Very high98.5Very high61 Ų6163 Ų6331%0.31334%0.339SS..Hα-helixtrans-65.4-45.3173.5-57.8170.9000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.25Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CG2 4.24Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.19Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.24Å; A138-I141 PolarHBondContact O-N 3.21Å; A139-I141 PolarHBondContact O-N 3.48Å; I141-K145 WeakPolarHBondContact O-CG 3.26Å; I141-K145 PolarHBondContact O-N 3.46Å
142T98.4Very high98.5Very high16 Ų1661.5 Ų61.510%0.09833%0.329CS..Hα-helixtrans-64.2-45175.1-67.40000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.24Å; I123-T142 HydrophobicContact CD1-CG2 4.19Å; A139-T142 WeakPolarHBondContact O-CB 3.39Å; A139-T142 PolarHBondContact O-N 2.87Å; A139-T142 VanDerWaalsContact O-N 3.07Å; T142-R144 PolarHBondContact O-N 3.5Å; T142-K145 PolarHBondContact O-N 3.01Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.1Å; T142-W146 HydrophobicContact CG2-CG 4.13Å; T142-W146 HydrophobicContact CG2-CH2 4.18Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.32Å; T142-W146 WeakPolarHBondContact O-CB 3.48Å; T142-W146 PolarHBondContact O-N 2.83Å
143Q98.8Very high98.5Very high39 Ų3966.1 Ų66.118%0.18235%0.352CS..Hα-helixtrans-52.6-53.9178.6177.7173.99.400111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.83Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 3.01Å; A134-Q143 HydrophobicContact CB-CB 4.4Å; A139-Q143 PolarHBondContact O-N 3.46Å; Q140-Q143 PolarHBondContact O-N 3.28Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.13Å; Q143-W146 PolarHBondContact O-N 3.41Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.3Å; Q143-E147 PolarHBondContact NE2-OE1 3.12Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 2.78Å
144R98.7Very high98.4Very high158 Ų15868.6 Ų68.660%0.59636%0.358SS*.Hα-helixtrans-58.6-39.7-179.6-68.7170.6-168.1156.66.1112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.49Å; Q140-R144 PolarHBondContact O-N 3.2Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.5Å; R144-A148 WeakPolarHBondContact O-CB 3.42Å; R144-A148 PolarHBondContact O-N 3.32Å
145K98.3Very high98.4Very high111 Ų11168.6 Ų68.648%0.48335%0.354SS..Hα-helixtrans-65.5-42.6176.6-71.2177.6178.6-177.50111.6Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.75Å; I141-K145 WeakPolarHBondContact O-CG 3.26Å; I141-K145 PolarHBondContact O-N 3.46Å; T142-K145 PolarHBondContact O-N 3.01Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.13Å; K145-A148 PolarHBondContact O-N 3.4Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.3Å; K145-A149 PolarHBondContact O-N 3.13Å
146W98.5Very high98.4Very high59 Ų5971 Ų7122%0.22335%0.351CS..Hα-helixtrans-72.2-35.2-178.4-76.88.4000112.9F115 I123 W132 T142 Q143 A149 R150 V151F115-W146 AromaticContact CD2-CH2 3.84Å; F115-W146 HydrophobicContact CD2-CH2 3.84Å; F115-W146 HydrophobicContact CD2-CZ3 4.29Å; F115-W146 AromaticContact CE2-CH2 3.43Å; F115-W146 HydrophobicContact CE2-CH2 3.43Å; F115-W146 VanDerWaalsContact CE2-CH2 3.43Å; F115-W146 HydrophobicContact CE2-CZ2 4.48Å; F115-W146 HydrophobicContact CE2-CZ3 4.04Å; F115-W146 AromaticContact CZ-CH2 3.82Å; F115-W146 HydrophobicContact CZ-CH2 3.82Å; F115-W146 HydrophobicContact CZ-CZ2 4.48Å; I123-W146 HydrophobicContact CD1-CE3 4.19Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.11Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å; W132-W146 HydrophobicContact CD2-CE3 4.02Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CE3-CZ3 3.95Å; W132-W146 HydrophobicContact CH2-CD2 4.38Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.33Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.1Å; T142-W146 HydrophobicContact CG2-CG 4.13Å; T142-W146 HydrophobicContact CG2-CH2 4.18Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.32Å; T142-W146 WeakPolarHBondContact O-CB 3.48Å; T142-W146 PolarHBondContact O-N 2.83Å; Q143-W146 PolarHBondContact O-N 3.41Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 2.89Å; W146-R150 PolarHBondContact O-N 3.24Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.47Å; W146-V151 HydrophobicContact CD2-CG1 4.24Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.32Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 2.89Å
147E98.7Very high98.4Very high93 Ų9371.7 Ų71.744%0.43536%0.364SS..Hα-helixtrans-64.3-48.6171.2-72.5168.6173.200110.7Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.22Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.3Å; Q143-E147 PolarHBondContact NE2-OE1 3.12Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 2.78Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.42Å; E147-R150 PolarHBondContact O-N 3.35Å
148A98.6Very high98.4Very high87 Ų8769.1 Ų69.172%0.71934%0.342SS*.Hα-helixtrans-60.1-36.4176.800000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.42Å; R144-A148 PolarHBondContact O-N 3.32Å; K145-A148 PolarHBondContact O-N 3.4Å
149A98.3Very high98.5Very high59 Ų5969 Ų6949%0.48834%0.341SS..THydrogen-bonded Turntrans-89.24.6177.900000114.2K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.3Å; K145-A149 PolarHBondContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 2.89Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.42Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 2.76Å
150R98.3Very high98.4Very high158 Ų15873.3 Ų73.360%0.59636%0.361SS*.THydrogen-bonded Turntrans51.340.3-179.6-61.1176.1171.6-129.98113.7W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.24Å; E147-R150 PolarHBondContact O-N 3.35Å; R150-A152 PolarHBondContact O-N 3.31Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.13Å; R150-E153 IonicContact CZ-OE1 2.89Å; R150-E153 IonicContact NE-OE1 3.65Å; R150-E153 IonicContact NH1-OE1 3.83Å; R150-E153 PolarHBondContact NH1-OE1 3.44Å; R150-E153 IonicContact NH1-OE2 3.49Å; R150-E153 PolarHBondContact O-N 3.47Å
151V98.6Very high98.4Very high28 Ų2870.7 Ų70.717%0.1735%0.354CS..Hα-helixtrans-62.9-31.8-176.6176.50000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.47Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.91Å; W146-V151 HydrophobicContact CD2-CB 4.47Å; W146-V151 HydrophobicContact CD2-CG1 4.24Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.32Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 2.89Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 2.76Å; V151-E153 VanDerWaalsContact C-N 3.32Å; V151-E153 PolarHBondContact O-N 3.33Å; V151-Q154 PolarHBondContact O-N 2.9Å; V151-L155 HydrophobicContact CG1-CD1 3.9Å; V151-L155 HydrophobicContact CG1-CG 4.38Å; V151-L155 WeakPolarHBondContact O-CG 3.46Å; V151-L155 PolarHBondContact O-N 3.27Å; V151-L155 VanDerWaalsContact O-N 3.13Å
152A98.6Very high98.4Very high7 Ų771.9 Ų71.96%0.05836%0.361CS..Hα-helixtrans-60.9-39177.500000112.3L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; W132-A152 HydrophobicContact CZ2-CB 4.26Å; R150-A152 PolarHBondContact O-N 3.31Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 2.86Å; A152-L155 PolarHBondContact O-N 3.08Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.47Å; A152-R156 PolarHBondContact O-N 3.18Å
153E98.3Very high98.4Very high108 Ų10871.1 Ų71.151%0.50536%0.356SS..Hα-helixtrans-62.6-40.9178.6-62.5176.8-163.100111.5R150 V151 R156 A157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.13Å; R150-E153 IonicContact CZ-OE1 2.89Å; R150-E153 IonicContact NE-OE1 3.65Å; R150-E153 IonicContact NH1-OE1 3.83Å; R150-E153 PolarHBondContact NH1-OE1 3.44Å; R150-E153 IonicContact NH1-OE2 3.49Å; R150-E153 PolarHBondContact O-N 3.47Å; V151-E153 VanDerWaalsContact C-N 3.32Å; V151-E153 PolarHBondContact O-N 3.33Å; E153-R156 PolarHBondContact O-N 3.22Å; E153-A157 PolarHBondContact O-N 3.08Å
154Q97.7Very high98.4Very high131 Ų13169.7 Ų69.761%0.61235%0.35SS*.Hα-helixtrans-66.2-42177.6-60.3175.839.900111.7V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 2.9Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 2.86Å; Q154-A157 PolarHBondContact O-N 3.21Å; Q154-Y158 PolarHBondContact O-N 3.47Å
155L98.4Very high98.4Very high22 Ų2267.8 Ų67.812%0.11535%0.348CS..Hα-helixtrans-67.9-41.4177.7-70.6165.7000111.5N113 L125 W132 V151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.38Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.47Å; L125-L155 HydrophobicContact CD2-CB 4.24Å; L125-L155 HydrophobicContact CD2-CD1 4.45Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.76Å; W132-L155 HydrophobicContact CZ3-CD1 4.45Å; V151-L155 HydrophobicContact CG1-CD1 3.9Å; V151-L155 HydrophobicContact CG1-CG 4.38Å; V151-L155 WeakPolarHBondContact O-CG 3.46Å; V151-L155 PolarHBondContact O-N 3.27Å; V151-L155 VanDerWaalsContact O-N 3.13Å; A152-L155 PolarHBondContact O-N 3.08Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.07Å; L155-Y158 PolarHBondContact O-N 3.32Å; L155-L159 WeakPolarHBondContact O-CB 3.42Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 2.86Å
156R98.4Very high98.4Very high109 Ų10964.7 Ų64.741%0.41133%0.333SS..Hα-helixtrans-57.9-47174.6-178178.2175.6174.16.3111.2L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.25Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.47Å; A152-R156 PolarHBondContact O-N 3.18Å; E153-R156 PolarHBondContact O-N 3.22Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.3Å; R156-L159 PolarHBondContact O-N 3.03Å; R156-L159 VanDerWaalsContact O-N 3.13Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.37Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 IonicContact CZ-OE2 3.2Å; R156-E160 IonicContact NE-OE1 2.87Å; R156-E160 PolarHBondContact NE-OE1 3.05Å; R156-E160 IonicContact NE-OE2 3.59Å; R156-E160 PolarHBondContact NE-OE2 3.33Å; R156-E160 IonicContact NH2-OE1 3.4Å; R156-E160 PolarHBondContact NH2-OE1 3.14Å; R156-E160 IonicContact NH2-OE2 3.38Å; R156-E160 WeakPolarHBondContact O-CB 3.15Å; R156-E160 PolarHBondContact O-N 3.26Å
157A98.5Very high98.4Very high68 Ų6861.9 Ų61.956%0.56232%0.323SS*.Hα-helixtrans-57.8-40.1176.800000112.6E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.08Å; Q154-A157 PolarHBondContact O-N 3.21Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.07Å; A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y98.3Very high98.3Very high56 Ų5663.4 Ų63.422%0.2232%0.324CS..Iπ-helixtrans-67-47.1173.3169.5-97.7000112.5Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.69Å; Y98-Y158 HydrophobicContact CE2-CE1 3.69Å; Y98-Y158 AromaticContact CE2-CZ 3.88Å; Q154-Y158 PolarHBondContact O-N 3.47Å; L155-Y158 PolarHBondContact O-N 3.32Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.3Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 2.93Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.37Å; Y158-L162 HydrophobicContact CE2-CB 4.09Å; Y158-L162 PolarHBondContact O-N 3.14Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 HydrophobicContact CE2-CB 4.5Å; Y158-C163 WeakPolarHBondContact O-CB 3.35Å; Y158-C163 PolarHBondContact O-N 2.87Å
159L98.6Very high98.2Very high2 Ų264.8 Ų64.81%0.0131%0.311CS..Iπ-helixtrans-69.4-37.6-173.5-71169000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.42Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å; L129-L159 HydrophobicContact CD1-CB 4.41Å; L129-L159 HydrophobicContact CD2-CD1 3.91Å; L155-L159 WeakPolarHBondContact O-CB 3.42Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 2.86Å; R156-L159 PolarHBondContact O-N 3.03Å; R156-L159 VanDerWaalsContact O-N 3.13Å; L159-V164 WeakPolarHBondContact O-CG2 3.34Å
160E98.3Very high98.2Very high91 Ų9162 Ų6243%0.42529%0.288SS..Iπ-helixtrans-82.2-24.2177.1-68.4178.7160.500113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.69Å; L129-E160 HydrophobicContact CD1-CG 4.29Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE2 3.37Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 IonicContact CZ-OE2 3.2Å; R156-E160 IonicContact NE-OE1 2.87Å; R156-E160 PolarHBondContact NE-OE1 3.05Å; R156-E160 IonicContact NE-OE2 3.59Å; R156-E160 PolarHBondContact NE-OE2 3.33Å; R156-E160 IonicContact NH2-OE1 3.4Å; R156-E160 PolarHBondContact NH2-OE1 3.14Å; R156-E160 IonicContact NH2-OE2 3.38Å; R156-E160 WeakPolarHBondContact O-CB 3.15Å; R156-E160 PolarHBondContact O-N 3.26Å
161G98.1Very high98.1Very high21 Ų2155.1 Ų55.122%0.21626%0.263CS..Iπ-helixtrans-106.4-97.4-17900000112.8A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 2.93Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.42Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 WeakPolarHBondContact O-CB 3.22Å; G161-V164 PolarHBondContact O-N 3.11Å; G161-E165 PolarHBondContact O-N 3.07Å
162L98Very high98Very high87 Ų8759.6 Ų59.646%0.45528%0.282SS..Iπ-helixtrans-54.1-37.2-169.9-69.6176.3000113.8Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.37Å; Y158-L162 HydrophobicContact CE2-CB 4.09Å; Y158-L162 PolarHBondContact O-N 3.14Å; L162-E165 PolarHBondContact O-N 2.86Å; L162-W166 WeakPolarHBondContact O-CB 3.38Å; L162-W166 PolarHBondContact O-N 3.08Å
163C98.4Very high97.9Very high0 Ų061 Ų610%029%0.288CS..Hα-helixtrans-60.8-47.2177.9-1680000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.48Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 PolarHBondContact SG-O 3.21Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.88Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 HydrophobicContact CE2-CB 4.5Å; Y158-C163 WeakPolarHBondContact O-CB 3.35Å; Y158-C163 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.42Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 3.32Å
164V98.4Very high97.7Very high9 Ų956 Ų566%0.05527%0.266CS..Hα-helixtrans-64.3-45.4178.3178.70000110.8L102 L108 L159 G161 L167 R168L102-V164 HydrophobicContact CD1-CG1 4.37Å; L102-V164 HydrophobicContact CD2-CB 4.18Å; L102-V164 HydrophobicContact CD2-CG1 3.77Å; L102-V164 HydrophobicContact CD2-CG2 3.87Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.13Å; L159-V164 WeakPolarHBondContact O-CG2 3.34Å; G161-V164 WeakPolarHBondContact O-CB 3.22Å; G161-V164 PolarHBondContact O-N 3.11Å; V164-L167 PolarHBondContact O-N 2.98Å; V164-R168 WeakPolarHBondContact O-CG 3.25Å; V164-R168 PolarHBondContact O-N 2.92Å
165E98.3Very high97.5Very high117 Ų11754.9 Ų54.955%0.54726%0.259SS..Hα-helixtrans-61-48.8-179.7-69.6174-175.700112G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.07Å; L162-E165 PolarHBondContact O-N 2.86Å; E165-R168 PolarHBondContact O-N 3.17Å; E165-R169 PolarHBondContact O-N 3.29Å
166W98.2Very high97Very high47 Ų4761.3 Ų61.318%0.17829%0.288CS..Hα-helixtrans-67.4-40.7179.6-81.5105.8000112.3M4 Y58 R61 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CH2 3.55Å; Y58-W166 HydrophobicContact CD2-CZ2 4.23Å; Y58-W166 AromaticContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CD2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CE3 4.22Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CZ2 4.43Å; Y58-W166 AromaticContact CE2-CZ3 3.7Å; Y58-W166 HydrophobicContact CE2-CZ3 3.7Å; R61-W166 VanDerWaalsContact NH2-CZ2 3.27Å; L162-W166 WeakPolarHBondContact O-CB 3.38Å; L162-W166 PolarHBondContact O-N 3.08Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.27Å; W166-R169 PolarHBondContact O-N 3.28Å; W166-Y170 HydrophobicContact CB-CE2 3.98Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.34Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-OH 3.26Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 VanDerWaalsContact O-CD2 3.23Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.42Å
167L98.4Very high96.6Very high0 Ų060 Ų600%029%0.293CS..Hα-helixtrans-61.3-43.4176.3175.650.5000111.3H2 M4 V27 L102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.07Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.65Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; L102-L167 HydrophobicContact CD1-CB 4.25Å; L102-L167 HydrophobicContact CD1-CD2 3.71Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.26Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 3.32Å; V164-L167 PolarHBondContact O-N 2.98Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 2.73Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.35Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.49Å; L167-L171 PolarHBondContact O-N 3.22Å
168R97.6Very high96.1Very high125 Ų12557.6 Ų57.647%0.47227%0.27SS..Hα-helixtrans-60.3-43.9174.2-72.3174.1-178.6173.5-0.4112.3L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 4Å; G106-R168 PolarHBondContact O-NE 2.86Å; G106-R168 VanDerWaalsContact O-NE 3.11Å; G106-R168 PolarHBondContact O-NH2 2.89Å; V164-R168 WeakPolarHBondContact O-CG 3.25Å; V164-R168 PolarHBondContact O-N 2.92Å; E165-R168 PolarHBondContact O-N 3.17Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.27Å; R168-L171 PolarHBondContact O-N 3.19Å; R168-E172 PolarHBondContact O-N 3.14Å
169R97.4Very high95.4Very high115 Ų11559 Ų5943%0.43428%0.279SS..Hα-helixtrans-60.7-46.1176.5178.4175.4172.596.6-4.7111.7E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.77Å; E54-R169 IonicContact OE1-NE 3.41Å; E54-R169 PolarHBondContact OE1-NE 3.41Å; E54-R169 IonicContact OE1-NH2 3.52Å; E54-R169 PolarHBondContact OE1-NH2 3.31Å; E54-R169 IonicContact OE2-CZ 2.62Å; E54-R169 IonicContact OE2-NE 3.73Å; E54-R169 PolarHBondContact OE2-NE 3.45Å; E54-R169 IonicContact OE2-NH2 3.61Å; E54-R169 PolarHBondContact OE2-NH2 2.87Å; E165-R169 PolarHBondContact O-N 3.29Å; W166-R169 PolarHBondContact O-N 3.28Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.98Å; R169-E172 PolarHBondContact O-N 3.11Å; R169-N173 WeakPolarHBondContact O-CB 3.38Å; R169-N173 PolarHBondContact O-N 2.93Å; R169-N173 PolarHBondContact O-OD1 2.71Å
170Y97.4Very high94.3Very high2 Ų267.9 Ų67.91%0.00831%0.312CS..Hα-helixtrans-66.4-36.8179.3-60.8-28.7000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.8Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 3.8Å; V27-Y170 HydrophobicContact CG2-CG 4.33Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.3Å; F32-Y170 AromaticContact CE2-CE2 3.68Å; F32-Y170 HydrophobicContact CE2-CE2 3.68Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.3Å; F32-Y170 AromaticContact CZ-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CE2 3.75Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD1 3.73Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; I51-Y170 HydrophobicContact CD1-CD1 3.78Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å; Y58-Y170 HydrophobicContact CE2-CE1 4.49Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.24Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 2.9Å; W166-Y170 HydrophobicContact CB-CE2 3.98Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.34Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-OH 3.26Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 VanDerWaalsContact O-CD2 3.23Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.42Å; L167-Y170 PolarHBondContact O-N 2.73Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3Å; Y170-N173 PolarHBondContact O-N 3.41Å; Y170-G174 PolarHBondContact O-N 2.97Å
171L96.9Very high92.2Very high13 Ų1371.9 Ų71.97%0.06836%0.361CS..Hα-helixtrans-64.3-35.7174.3-73.3169.2000112.6H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.35Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.49Å; L167-L171 PolarHBondContact O-N 3.22Å; R168-L171 PolarHBondContact O-N 3.19Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.98Å; L171-K175 WeakPolarHBondContact O-CA 3.45Å; L171-K175 WeakPolarHBondContact O-CB 3.48Å; L171-K175 PolarHBondContact O-N 3.48Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; L171-Q179 PolarHBondContact O-NE2 2.92Å
172E96.1Very high91.9Very high121 Ų12174.5 Ų74.557%0.56537%0.368SS*.Hα-helixtrans-72-48.1174.2-171.759.3-153.600111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.14Å; R169-E172 PolarHBondContact O-N 3.11Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.95Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.46Å
173N95.3Very high91.6Very high36 Ų3673.8 Ų73.819%0.19336%0.363CS..Hα-helixtrans-58.5-41.8178-65-4000111.9W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.48Å; Q53-N173 PolarHBondContact NE2-ND2 3.2Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.1Å; E54-N173 PolarHBondContact OE1-ND2 3.22Å; E54-N173 VanDerWaalsContact OE1-ND2 3.11Å; R169-N173 WeakPolarHBondContact O-CB 3.38Å; R169-N173 PolarHBondContact O-N 2.93Å; R169-N173 PolarHBondContact O-OD1 2.71Å; Y170-N173 PolarHBondContact O-N 3.41Å
174G94.7Very high91.2Very high3 Ų377.9 Ų77.93%0.03138%0.384CS..THydrogen-bonded Turntrans-98.714.1-176.300000114.3Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.97Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 2.95Å; G174-E176 PolarHBondContact O-N 3.04Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 PolarHBondContact O-N 3.5Å; G174-T177 PolarHBondContact O-OG1 3.06Å; G174-L178 PolarHBondContact O-N 3.3Å
175K93.2Very high90.8Very high109 Ų10981.9 Ų81.947%0.47440%0.403SS..Hα-helixtrans-49.9-42.6-170.4-175.3177-175.2173.80113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.45Å; L171-K175 WeakPolarHBondContact O-CB 3.48Å; L171-K175 PolarHBondContact O-N 3.48Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.46Å; K175-T177 PolarHBondContact O-N 3.41Å; K175-T177 VanDerWaalsContact O-N 3.17Å; K175-Q179 WeakPolarHBondContact O-CB 3.37Å; K175-Q179 PolarHBondContact O-N 2.89Å
176E89.4Confident90.3Very high157 Ų15779.8 Ų79.873%0.73439%0.394SS*.Hα-helixtrans-64.6-18.5179.6-65.5-171173.700113.9G174 R180G174-E176 PolarHBondContact O-N 3.04Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.43Å; E176-R180 PolarHBondContact O-NE 3.37Å; E176-R180 PolarHBondContact O-NH2 2.98Å
177T88.7Confident89.8Confident81 Ų8181.9 Ų81.950%0.49741%0.408SS..Hα-helixtrans-113.9-41.9-177.555.80000112.7G174 K175G174-T177 PolarHBondContact O-N 3.5Å; G174-T177 PolarHBondContact O-OG1 3.06Å; K175-T177 PolarHBondContact O-N 3.41Å; K175-T177 VanDerWaalsContact O-N 3.17Å
178L88.6Confident89.1Confident18 Ų1887.8 Ų87.89%0.09444%0.437CS..Hα-helixtrans-83.7-20.6-173.5-62.1172.8000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CB-CD2 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.4Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; G174-L178 PolarHBondContact O-N 3.3Å
179Q84.3Confident88.5Confident84 Ų8484.9 Ų84.939%0.39344%0.435SS..THydrogen-bonded Turntrans-114.321.2-178-57.8-179.41900112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.92Å; K175-Q179 WeakPolarHBondContact O-CB 3.37Å; K175-Q179 PolarHBondContact O-N 2.89Å; Q179-A181 PolarHBondContact O-N 2.84Å
180R75.4Confident87.7Confident190 Ų19082.4 Ų82.472%0.71744%0.435SS*.  trans-71.6118.2168.7-70.8-169.8-179.2-179.97108.5E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.43Å; E176-R180 PolarHBondContact O-NE 3.37Å; E176-R180 PolarHBondContact O-NH2 2.98Å
181A53.1Low86.9Confident175 Ų17589.7 Ų89.7100%1.44647%0.474SS*.  trans-69.80170.700000111.3Q179Q179-A181 PolarHBondContact O-N 2.84Å

Retrieved 181 of 181 residues in 248.6 ms (Link to these results)

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